! ! demonstrate that the ASSIgn ... OR ... statement works correctly ! for the classic xplor NOE term ! ! Uses the first 10 residues of cyanovirin for the test system ! param @TOPPAR:protein-1.0.par end struct PSF 32 !NTITLE REMARKS FILENAME="/home/johnk/cvn/temp.psf" REMARKS was /net/octave1/clore/CVN_NMR/structure/sa_coup_shift_gln_ave.min REMARKS deleted SANI atoms REMARKS FILENAME="/tm/net/alto2/clore/CVN/sa_virt/GLN_NEW/sa_coup_shift_gln_av" REMARKS =============================================================== REMARKS overall,bonds,angles,improper,vdw,cdih,noe,coup, carb, rama, sani, dipo, prot REMARKS energies: 2773.35, 39.1588, 211.901, 52.6805, 120.057, 0.509567, 7.76328, 46.1632, 71.6091, 1631.27, 299.096, 63.1167, REMARKS =============================================================== REMARKS bonds,angles,impropers,cdih,noe,coup REMARKS 5.067337E-03,0.712983,0.667194,0.157308,1.428009E-02,0.608909 REMARKS shifts RMS a, b: 0.852581, 1.15742 REMARKS =============================================================== REMARKS cdih end_coup end_coup_gly noe REMARKS violations : 0 4 2 0 REMARKS shifts: 48 REMARKS =============================================================== REMARKS jcoup stats: end_rms end_rms_gly REMARKS rms-d: 0.608909 1.46813 REMARKS =============================================================== REMARKS sani NH CH CACO NCO HNCO REMARKS RMS sani: 0.466712 1.15058 1.29414 0.572019 1.2653 REMARKS viol sani: 18 23 43 57 54 REMARKS =============================================================== REMARKS dipo_side CH CH3s CH3d ARO REMARKS RMS dipo_side: 1.6875 0.796796 0.531907 0.160016 REMARKS viol dipo_side: 15 0 23 6 8 REMARKS =============================================================== REMARKS all alpha alpha_gly methyl(s) methyl(d) other(s) other(d) REMARKS RMS prot: 0.263524 0.243015 0.23853 0.115892 0.148148 0.267304 0.300122 REMARKS viol prot: 0.263524 23 3 0 1 7 54 REMARKS =============================================================== REMARKS DATE: 9-May-07 18:06:56 created by user: johnk 157 !NATOM 1 1 LEU N NH3 -0.100000 14.0070 0 2 1 LEU HT1 HC 0.260000 1.00800 0 3 1 LEU HT2 HC 0.260000 1.00800 0 4 1 LEU HT3 HC 0.260000 1.00800 0 5 1 LEU CA CT 0.220000 12.0110 0 6 1 LEU HA HA 0.100000 1.00800 0 7 1 LEU CB CT -0.200000 12.0110 0 8 1 LEU HB1 HA 0.100000 1.00800 0 9 1 LEU HB2 HA 0.100000 1.00800 0 10 1 LEU CG CT -0.100000 12.0110 0 11 1 LEU HG HA 0.100000 1.00800 0 12 1 LEU CD1 CT -0.300000 12.0110 0 13 1 LEU HD11 HA 0.100000 1.00800 0 14 1 LEU HD12 HA 0.100000 1.00800 0 15 1 LEU HD13 HA 0.100000 1.00800 0 16 1 LEU CD2 CT -0.300000 12.0110 0 17 1 LEU HD21 HA 0.100000 1.00800 0 18 1 LEU HD22 HA 0.100000 1.00800 0 19 1 LEU HD23 HA 0.100000 1.00800 0 20 1 LEU C C 0.480000 12.0110 0 21 1 LEU O O -0.480000 15.9990 0 22 2 GLY N NH1 -0.360000 14.0070 0 23 2 GLY HN H 0.260000 1.00800 0 24 2 GLY CA CT -0.100000 12.0110 0 25 2 GLY HA1 HA 0.100000 1.00800 0 26 2 GLY HA2 HA 0.100000 1.00800 0 27 2 GLY C C 0.480000 12.0110 0 28 2 GLY O O -0.480000 15.9990 0 29 3 LYS N NH1 -0.360000 14.0070 0 30 3 LYS HN H 0.260000 1.00800 0 31 3 LYS CA CT 0.00000 12.0110 0 32 3 LYS HA HA 0.100000 1.00800 0 33 3 LYS CB CT -0.200000 12.0110 0 34 3 LYS HB1 HA 0.100000 1.00800 0 35 3 LYS HB2 HA 0.100000 1.00800 0 36 3 LYS CG CT -0.200000 12.0110 0 37 3 LYS HG1 HA 0.100000 1.00800 0 38 3 LYS HG2 HA 0.100000 1.00800 0 39 3 LYS CD CT -0.200000 12.0110 0 40 3 LYS HD1 HA 0.100000 1.00800 0 41 3 LYS HD2 HA 0.100000 1.00800 0 42 3 LYS CE CT 0.305000 12.0110 0 43 3 LYS HE1 HA 0.100000 1.00800 0 44 3 LYS HE2 HA 0.100000 1.00800 0 45 3 LYS NZ NH3 -0.810000 14.0070 0 46 3 LYS HZ1 HC 0.435000 1.00800 0 47 3 LYS HZ2 HC 0.435000 1.00800 0 48 3 LYS HZ3 HC 0.435000 1.00800 0 49 3 LYS C C 0.480000 12.0110 0 50 3 LYS O O -0.480000 15.9990 0 51 4 PHE N NH1 -0.360000 14.0070 0 52 4 PHE HN H 0.260000 1.00800 0 53 4 PHE CA CT 0.00000 12.0110 0 54 4 PHE HA HA 0.100000 1.00800 0 55 4 PHE CB CT -0.160000 12.0110 0 56 4 PHE HB1 HA 0.100000 1.00800 0 57 4 PHE HB2 HA 0.100000 1.00800 0 58 4 PHE CG CA 0.300000E-01 12.0110 0 59 4 PHE CD1 CA -0.160000 12.0110 0 60 4 PHE HD1 HA 0.140000 1.00800 0 61 4 PHE CD2 CA -0.160000 12.0110 0 62 4 PHE HD2 HA 0.140000 1.00800 0 63 4 PHE CE1 CA -0.150000 12.0110 0 64 4 PHE HE1 HA 0.140000 1.00800 0 65 4 PHE CE2 CA -0.150000 12.0110 0 66 4 PHE HE2 HA 0.140000 1.00800 0 67 4 PHE CZ CA -0.150000 12.0110 0 68 4 PHE HZ HA 0.140000 1.00800 0 69 4 PHE C C 0.480000 12.0110 0 70 4 PHE O O -0.480000 15.9990 0 71 5 SER N NH1 -0.360000 14.0070 0 72 5 SER HN H 0.260000 1.00800 0 73 5 SER CA CT 0.00000 12.0110 0 74 5 SER HA HA 0.100000 1.00800 0 75 5 SER CB CT 0.800000E-01 12.0110 0 76 5 SER HB1 HA 0.100000 1.00800 0 77 5 SER HB2 HA 0.100000 1.00800 0 78 5 SER OG OH -0.680000 15.9990 0 79 5 SER HG H 0.400000 1.00800 0 80 5 SER C C 0.480000 12.0110 0 81 5 SER O O -0.480000 15.9990 0 82 6 GLN N NH1 -0.360000 14.0070 0 83 6 GLN HN H 0.260000 1.00800 0 84 6 GLN CA CT 0.00000 12.0110 0 85 6 GLN HA HA 0.100000 1.00800 0 86 6 GLN CB CT -0.200000 12.0110 0 87 6 GLN HB1 HA 0.100000 1.00800 0 88 6 GLN HB2 HA 0.100000 1.00800 0 89 6 GLN CG CT -0.200000 12.0110 0 90 6 GLN HG1 HA 0.100000 1.00800 0 91 6 GLN HG2 HA 0.100000 1.00800 0 92 6 GLN CD C 0.480000 12.0110 0 93 6 GLN OE1 O -0.480000 15.9990 0 94 6 GLN NE2 NH2 -0.520000 14.0070 0 95 6 GLN HE21 H 0.260000 1.00800 0 96 6 GLN HE22 H 0.260000 1.00800 0 97 6 GLN C C 0.480000 12.0110 0 98 6 GLN O O -0.480000 15.9990 0 99 7 THR N NH1 -0.360000 14.0070 0 100 7 THR HN H 0.260000 1.00800 0 101 7 THR CA CT 0.00000 12.0110 0 102 7 THR HA HA 0.100000 1.00800 0 103 7 THR CB CT 0.180000 12.0110 0 104 7 THR HB HA 0.100000 1.00800 0 105 7 THR OG1 OH -0.680000 15.9990 0 106 7 THR HG1 H 0.400000 1.00800 0 107 7 THR CG2 CT -0.300000 12.0110 0 108 7 THR HG21 HA 0.100000 1.00800 0 109 7 THR HG22 HA 0.100000 1.00800 0 110 7 THR HG23 HA 0.100000 1.00800 0 111 7 THR C C 0.480000 12.0110 0 112 7 THR O O -0.480000 15.9990 0 113 8 CYS N NH1 -0.360000 14.0070 0 114 8 CYS HN H 0.260000 1.00800 0 115 8 CYS CA CT 0.00000 12.0110 0 116 8 CYS HA HA 0.100000 1.00800 0 117 8 CYS HB1 HA 0.100000 1.00800 0 118 8 CYS HB2 HA 0.100000 1.00800 0 119 8 CYS CB CT 0.200000 12.0110 0 120 8 CYS SG S -0.200000 32.0600 0 121 8 CYS C C 0.480000 12.0110 0 122 8 CYS O O -0.480000 15.9990 0 123 9 TYR N NH1 -0.360000 14.0070 0 124 9 TYR HN H 0.260000 1.00800 0 125 9 TYR CA CT 0.00000 12.0110 0 126 9 TYR HA HA 0.100000 1.00800 0 127 9 TYR CB CT -0.200000 12.0110 0 128 9 TYR HB1 HA 0.100000 1.00800 0 129 9 TYR HB2 HA 0.100000 1.00800 0 130 9 TYR CG CA 0.00000 12.0110 0 131 9 TYR CD1 CA -0.140000 12.0110 0 132 9 TYR HD1 HA 0.140000 1.00800 0 133 9 TYR CD2 CA -0.140000 12.0110 0 134 9 TYR HD2 HA 0.140000 1.00800 0 135 9 TYR CE1 CA -0.140000 12.0110 0 136 9 TYR HE1 HA 0.140000 1.00800 0 137 9 TYR CE2 CA -0.140000 12.0110 0 138 9 TYR HE2 HA 0.140000 1.00800 0 139 9 TYR CZ C 0.200000 12.0110 0 140 9 TYR OH OH -0.600000 15.9990 0 141 9 TYR HH H 0.400000 1.00800 0 142 9 TYR C C 0.480000 12.0110 0 143 9 TYR O O -0.480000 15.9990 0 144 10 ASN N NH1 -0.360000 14.0070 0 145 10 ASN HN H 0.260000 1.00800 0 146 10 ASN CA CT 0.00000 12.0110 0 147 10 ASN HA HA 0.100000 1.00800 0 148 10 ASN CB CT -0.200000 12.0110 0 149 10 ASN HB1 HA 0.100000 1.00800 0 150 10 ASN HB2 HA 0.100000 1.00800 0 151 10 ASN CG C 0.480000 12.0110 0 152 10 ASN OD1 O -0.480000 15.9990 0 153 10 ASN ND2 NH2 -0.520000 14.0070 0 154 10 ASN HD21 H 0.260000 1.00800 0 155 10 ASN HD22 H 0.260000 1.00800 0 156 10 ASN C C 0.480000 12.0110 0 157 10 ASN O O -0.480000 15.9990 0 158 !NBOND: bonds 1 5 5 6 5 7 7 8 7 9 7 10 10 11 10 12 12 13 12 14 12 15 10 16 16 17 16 18 16 19 5 20 20 21 2 1 3 1 4 1 22 23 22 24 24 25 24 26 24 27 27 28 20 22 29 30 29 31 31 32 31 33 33 34 33 35 33 36 36 37 36 38 36 39 39 40 39 41 39 42 42 43 42 44 42 45 45 46 45 47 45 48 31 49 49 50 27 29 51 52 51 53 53 54 53 55 55 56 55 57 55 58 58 59 59 60 58 61 61 62 59 63 63 64 61 65 65 66 63 67 67 68 65 67 53 69 69 70 49 51 71 72 71 73 73 74 73 75 75 76 75 77 75 78 78 79 81 80 80 73 69 71 82 83 82 84 84 85 84 86 86 87 86 88 86 89 89 90 89 91 89 92 92 93 92 94 94 95 94 96 84 97 97 98 80 82 99 100 99 101 101 102 101 103 103 104 103 105 105 106 103 107 107 108 107 109 107 110 101 111 111 112 97 99 113 114 113 115 115 116 115 119 119 117 119 118 119 120 115 121 121 122 111 113 123 124 123 125 125 126 125 127 127 128 127 129 127 130 130 131 131 132 130 133 133 134 131 135 135 136 133 137 137 138 135 139 137 139 139 140 140 141 125 142 142 143 121 123 144 145 144 146 146 147 146 148 148 149 148 150 148 151 151 152 151 153 153 154 153 155 146 156 156 157 142 144 280 !NTHETA: angles 1 5 6 1 5 7 1 5 20 6 5 7 6 5 20 5 7 8 5 7 9 5 7 10 7 5 20 8 7 9 8 7 10 9 7 10 7 10 11 7 10 12 7 10 16 11 10 12 11 10 16 10 12 13 10 12 14 10 12 15 12 10 16 13 12 14 13 12 15 14 12 15 10 16 17 10 16 18 10 16 19 17 16 18 17 16 19 18 16 19 5 20 21 2 1 3 3 1 4 3 1 5 2 1 4 2 1 5 4 1 5 23 22 24 22 24 25 22 24 26 22 24 27 25 24 26 25 24 27 26 24 27 24 27 28 5 20 22 21 20 22 20 22 24 20 22 23 30 29 31 29 31 32 29 31 33 29 31 49 32 31 33 32 31 49 31 33 34 31 33 35 31 33 36 33 31 49 34 33 35 34 33 36 35 33 36 33 36 37 33 36 38 33 36 39 37 36 38 37 36 39 38 36 39 36 39 40 36 39 41 36 39 42 40 39 41 40 39 42 41 39 42 39 42 43 39 42 44 39 42 45 43 42 44 43 42 45 44 42 45 42 45 46 42 45 47 42 45 48 46 45 47 46 45 48 47 45 48 31 49 50 24 27 29 28 27 29 27 29 31 27 29 30 52 51 53 51 53 54 51 53 55 51 53 69 54 53 55 54 53 69 53 55 56 53 55 57 53 55 58 55 53 69 56 55 57 56 55 58 57 55 58 55 58 59 55 58 61 58 59 60 59 58 61 58 59 63 60 59 63 58 61 62 58 61 65 62 61 65 59 63 64 59 63 67 64 63 67 61 65 66 61 65 67 66 65 67 63 67 68 63 67 65 68 67 65 53 69 70 31 49 51 50 49 51 49 51 53 49 51 52 72 71 73 71 73 74 71 73 75 71 73 80 74 73 75 74 73 80 73 75 76 73 75 77 73 75 78 75 73 80 76 75 77 76 75 78 77 75 78 75 78 79 81 80 73 53 69 71 70 69 71 69 71 73 69 71 72 83 82 84 82 84 85 82 84 86 82 84 97 85 84 86 85 84 97 84 86 87 84 86 88 84 86 89 86 84 97 87 86 88 87 86 89 88 86 89 86 89 90 86 89 91 86 89 92 90 89 91 90 89 92 91 89 92 89 92 93 89 92 94 93 92 94 92 94 95 92 94 96 95 94 96 84 97 98 73 80 82 81 80 82 80 82 84 80 82 83 100 99 101 99 101 102 99 101 103 99 101 111 102 101 103 102 101 111 101 103 104 101 103 105 101 103 107 103 101 111 104 103 105 104 103 107 103 105 106 105 103 107 103 107 108 103 107 109 103 107 110 108 107 109 108 107 110 109 107 110 101 111 112 84 97 99 98 97 99 97 99 101 97 99 100 114 113 115 113 115 116 113 115 119 113 115 121 116 115 119 116 115 121 115 119 117 115 119 118 115 119 120 119 115 121 117 119 118 117 119 120 118 119 120 115 121 122 101 111 113 112 111 113 111 113 115 111 113 114 124 123 125 123 125 126 123 125 127 123 125 142 126 125 127 126 125 142 125 127 128 125 127 129 125 127 130 127 125 142 128 127 129 128 127 130 129 127 130 127 130 131 127 130 133 130 131 132 131 130 133 130 131 135 132 131 135 130 133 134 130 133 137 134 133 137 131 135 136 131 135 139 136 135 139 133 137 138 133 137 139 138 137 139 135 139 137 135 139 140 137 139 140 139 140 141 125 142 143 115 121 123 122 121 123 121 123 125 121 123 124 145 144 146 144 146 147 144 146 148 144 146 156 147 146 148 147 146 156 146 148 149 146 148 150 146 148 151 148 146 156 149 148 150 149 148 151 150 148 151 148 151 152 148 151 153 152 151 153 151 153 154 151 153 155 154 153 155 146 156 157 125 142 144 143 142 144 142 144 146 142 144 145 18 !NPHI: dihedrals 10 7 5 1 12 10 7 5 36 33 31 29 39 36 33 31 42 39 36 33 45 42 39 36 58 55 53 51 59 58 55 53 78 75 73 71 89 86 84 82 92 89 86 84 93 92 89 86 105 103 101 99 120 119 115 113 130 127 125 123 131 130 127 125 151 148 146 144 152 151 148 146 86 !NIMPHI: impropers 6 1 20 7 11 7 12 16 8 9 5 10 13 14 10 15 17 18 10 19 2 3 5 4 25 26 22 27 21 20 22 24 23 22 20 5 5 20 22 24 32 29 49 33 34 35 31 36 37 38 33 39 40 41 36 42 43 44 39 45 46 47 42 48 28 27 29 31 30 29 27 24 24 27 29 31 54 51 69 55 56 57 53 58 62 61 65 67 66 65 67 63 68 67 63 59 64 63 59 58 60 59 58 61 55 58 61 65 58 59 63 67 59 63 67 65 63 67 65 61 67 65 61 58 65 61 58 59 61 58 59 63 50 49 51 53 52 51 49 31 31 49 51 53 74 71 80 75 76 77 73 78 70 69 71 73 72 71 69 53 53 69 71 73 85 82 97 86 92 89 93 94 94 92 95 96 89 92 94 95 87 88 84 89 90 91 86 92 81 80 82 84 83 82 80 73 73 80 82 84 102 99 111 103 104 101 105 107 108 109 103 110 98 97 99 101 100 99 97 84 84 97 99 101 116 113 121 119 117 118 115 120 112 111 113 115 114 113 111 101 101 111 113 115 126 123 142 127 128 129 125 130 134 133 137 139 138 137 139 135 140 139 135 131 136 135 131 130 132 131 130 133 127 130 133 137 130 131 135 139 131 135 139 137 135 139 137 133 139 137 133 130 137 133 130 131 133 130 131 135 122 121 123 125 124 123 121 115 115 121 123 125 147 144 156 148 151 148 152 153 153 151 154 155 148 151 153 154 149 150 146 151 143 142 144 146 145 144 142 125 125 142 144 146 0 !NDON: donors 0 !NACC: acceptors 36 !NNB 17 18 19 11 17 18 19 11 17 18 19 11 13 14 15 11 13 14 15 11 13 14 15 11 67 65 63 61 59 58 139 137 135 133 131 130 0 0 0 0 0 0 0 0 0 0 0 0 4 8 12 12 16 20 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 26 26 27 27 28 28 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 32 32 33 33 34 34 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 68 0 !NGRP 0 0 0 4 0 0 6 0 0 9 0 0 11 0 0 15 0 0 19 0 0 21 0 0 23 0 0 26 0 0 28 0 0 30 0 0 32 0 0 35 0 0 38 0 0 41 0 0 44 0 0 48 0 0 50 0 0 52 0 0 54 0 0 57 0 0 58 0 0 60 0 0 62 0 0 64 0 0 66 0 0 68 0 0 70 0 0 72 0 0 74 0 0 77 0 0 79 0 0 81 0 0 83 0 0 85 0 0 88 0 0 91 0 0 93 0 0 96 0 0 98 0 0 100 0 0 102 0 0 104 0 0 106 0 0 110 0 0 112 0 0 114 0 0 116 0 0 118 0 0 120 0 0 122 0 0 124 0 0 126 0 0 129 0 0 130 0 0 132 0 0 134 0 0 136 0 0 138 0 0 139 0 0 141 0 0 143 0 0 145 0 0 147 0 0 150 0 0 152 0 0 155 0 0 end coor REMARK FILENAME="/home/johnk/cvn/temp.pdb" REMARK was /net/octave1/clore/CVN_NMR/structure/sa_coup_shift_gln_ave.min REMARK deleted SANI atoms REMARK FILENAME="/tm/net/alto2/clore/CVN/sa_virt/GLN_NEW/sa_coup_shift_gln_av" REMARK =============================================================== REMARK overall,bonds,angles,improper,vdw,cdih,noe,coup, carb, rama, sani, dipo, prot REMARK energies: 2773.35, 39.1588, 211.901, 52.6805, 120.057, 0.509567, 7.76328, 46.1632, 71.6091, 1631.27, 299.096, 63.1167, REMARK =============================================================== REMARK bonds,angles,impropers,cdih,noe,coup REMARK 5.067337E-03,0.712983,0.667194,0.157308,1.428009E-02,0.608909 REMARK shifts RMS a, b: 0.852581, 1.15742 REMARK =============================================================== REMARK cdih end_coup end_coup_gly noe REMARK violations : 0 4 2 0 REMARK shifts: 48 REMARK =============================================================== REMARK jcoup stats: end_rms end_rms_gly REMARK rms-d: 0.608909 1.46813 REMARK =============================================================== REMARK sani NH CH CACO NCO HNCO REMARK RMS sani: 0.466712 1.15058 1.29414 0.572019 1.2653 REMARK viol sani: 18 23 43 57 54 REMARK =============================================================== REMARK dipo_side CH CH3s CH3d ARO REMARK RMS dipo_side: 1.6875 0.796796 0.531907 0.160016 REMARK viol dipo_side: 15 0 23 6 8 REMARK =============================================================== REMARK all alpha alpha_gly methyl(s) methyl(d) other(s) other(d) REMARK RMS prot: 0.263524 0.243015 0.23853 0.115892 0.148148 0.267304 0.300122 REMARK viol prot: 0.263524 23 3 0 1 7 54 REMARK =============================================================== REMARK DATE: 9-May-07 18:06:49 created by user: johnk ATOM 1 N LEU 1 84.257 11.852 -3.953 1.00 0.24 ATOM 2 HT1 LEU 1 83.765 12.456 -3.266 1.00 1.00 ATOM 3 HT2 LEU 1 84.612 12.437 -4.738 1.00 1.02 ATOM 4 HT3 LEU 1 85.055 11.378 -3.486 1.00 0.99 ATOM 5 CA LEU 1 83.312 10.829 -4.485 1.00 0.21 ATOM 6 HA LEU 1 82.763 11.238 -5.321 1.00 0.21 ATOM 7 CB LEU 1 84.092 9.595 -4.947 1.00 0.24 ATOM 8 HB1 LEU 1 83.398 8.842 -5.291 1.00 0.22 ATOM 9 HB2 LEU 1 84.662 9.204 -4.116 1.00 0.26 ATOM 10 CG LEU 1 85.048 9.966 -6.091 1.00 0.29 ATOM 11 HG LEU 1 85.691 10.772 -5.764 1.00 0.32 ATOM 12 CD1 LEU 1 85.914 8.743 -6.434 1.00 0.33 ATOM 13 HD11 LEU 1 85.321 8.022 -6.978 1.00 1.05 ATOM 14 HD12 LEU 1 86.281 8.292 -5.524 1.00 1.06 ATOM 15 HD13 LEU 1 86.750 9.055 -7.043 1.00 0.90 ATOM 16 CD2 LEU 1 84.245 10.416 -7.342 1.00 0.31 ATOM 17 HD21 LEU 1 83.231 10.041 -7.290 1.00 1.01 ATOM 18 HD22 LEU 1 84.714 10.038 -8.241 1.00 1.06 ATOM 19 HD23 LEU 1 84.221 11.496 -7.386 1.00 1.08 ATOM 20 C LEU 1 82.334 10.402 -3.389 1.00 0.17 ATOM 21 O LEU 1 82.708 10.187 -2.253 1.00 0.18 ATOM 22 N GLY 2 81.081 10.280 -3.725 1.00 0.14 ATOM 23 HN GLY 2 80.805 10.469 -4.647 1.00 0.15 ATOM 24 CA GLY 2 80.061 9.862 -2.720 1.00 0.13 ATOM 25 HA1 GLY 2 80.357 8.929 -2.270 1.00 0.15 ATOM 26 HA2 GLY 2 79.118 9.737 -3.218 1.00 0.13 ATOM 27 C GLY 2 79.918 10.928 -1.634 1.00 0.14 ATOM 28 O GLY 2 79.972 12.103 -1.923 1.00 0.19 ATOM 29 N LYS 3 79.721 10.514 -0.387 1.00 0.14 ATOM 30 HN LYS 3 79.670 9.560 -0.207 1.00 0.18 ATOM 31 CA LYS 3 79.557 11.453 0.777 1.00 0.15 ATOM 32 HA LYS 3 79.694 10.896 1.695 1.00 0.15 ATOM 33 CB LYS 3 80.599 12.583 0.745 1.00 0.17 ATOM 34 HB1 LYS 3 80.489 13.186 1.632 1.00 0.19 ATOM 35 HB2 LYS 3 80.466 13.207 -0.120 1.00 0.18 ATOM 36 CG LYS 3 81.996 11.954 0.743 1.00 0.21 ATOM 37 HG1 LYS 3 82.108 11.323 -0.125 1.00 0.43 ATOM 38 HG2 LYS 3 82.118 11.359 1.636 1.00 0.45 ATOM 39 CD LYS 3 83.063 13.046 0.714 1.00 0.48 ATOM 40 HD1 LYS 3 83.026 13.611 1.630 1.00 1.07 ATOM 41 HD2 LYS 3 82.887 13.702 -0.126 1.00 1.04 ATOM 42 CE LYS 3 84.440 12.397 0.580 1.00 1.04 ATOM 43 HE1 LYS 3 84.522 11.923 -0.387 1.00 1.59 ATOM 44 HE2 LYS 3 84.564 11.656 1.356 1.00 1.66 ATOM 45 NZ LYS 3 85.496 13.439 0.713 1.00 1.91 ATOM 46 HZ1 LYS 3 85.053 14.376 0.797 1.00 2.43 ATOM 47 HZ2 LYS 3 86.108 13.417 -0.127 1.00 2.31 ATOM 48 HZ3 LYS 3 86.065 13.249 1.562 1.00 2.44 ATOM 49 C LYS 3 78.138 12.023 0.801 1.00 0.13 ATOM 50 O LYS 3 77.866 13.023 1.436 1.00 0.14 ATOM 51 N PHE 4 77.228 11.381 0.124 1.00 0.12 ATOM 52 HN PHE 4 77.473 10.586 -0.394 1.00 0.12 ATOM 53 CA PHE 4 75.817 11.859 0.109 1.00 0.11 ATOM 54 HA PHE 4 75.721 12.762 -0.475 1.00 0.12 ATOM 55 CB PHE 4 74.921 10.759 -0.482 1.00 0.11 ATOM 56 HB1 PHE 4 75.402 10.334 -1.351 1.00 0.12 ATOM 57 HB2 PHE 4 73.973 11.185 -0.770 1.00 0.12 ATOM 58 CG PHE 4 74.689 9.666 0.547 1.00 0.11 ATOM 59 CD1 PHE 4 73.513 9.680 1.323 1.00 0.12 ATOM 60 HD1 PHE 4 72.780 10.460 1.178 1.00 0.13 ATOM 61 CD2 PHE 4 75.645 8.648 0.738 1.00 0.12 ATOM 62 HD2 PHE 4 76.547 8.636 0.146 1.00 0.14 ATOM 63 CE1 PHE 4 73.292 8.677 2.285 1.00 0.13 ATOM 64 HE1 PHE 4 72.389 8.688 2.878 1.00 0.14 ATOM 65 CE2 PHE 4 75.420 7.644 1.700 1.00 0.13 ATOM 66 HE2 PHE 4 76.146 6.858 1.846 1.00 0.15 ATOM 67 CZ PHE 4 74.244 7.659 2.473 1.00 0.13 ATOM 68 HZ PHE 4 74.074 6.889 3.211 1.00 0.15 ATOM 69 C PHE 4 75.352 12.183 1.535 1.00 0.12 ATOM 70 O PHE 4 74.388 12.897 1.723 1.00 0.12 ATOM 71 N SER 5 75.991 11.656 2.543 1.00 0.12 ATOM 72 HN SER 5 76.744 11.042 2.416 1.00 0.12 ATOM 73 CA SER 5 75.530 11.932 3.931 1.00 0.13 ATOM 74 HA SER 5 74.468 11.743 3.995 1.00 0.13 ATOM 75 CB SER 5 76.261 10.992 4.888 1.00 0.14 ATOM 76 HB1 SER 5 76.051 9.966 4.609 1.00 0.16 ATOM 77 HB2 SER 5 75.924 11.163 5.896 1.00 0.17 ATOM 78 OG SER 5 77.659 11.239 4.812 1.00 0.19 ATOM 79 HG SER 5 77.896 11.829 5.531 1.00 0.91 ATOM 80 C SER 5 75.803 13.388 4.323 1.00 0.13 ATOM 81 O SER 5 75.278 13.875 5.304 1.00 0.14 ATOM 82 N GLN 6 76.600 14.101 3.568 1.00 0.14 ATOM 83 HN GLN 6 77.001 13.722 2.763 1.00 0.13 ATOM 84 CA GLN 6 76.865 15.528 3.918 1.00 0.15 ATOM 85 HA GLN 6 77.106 15.615 4.968 1.00 0.17 ATOM 86 CB GLN 6 78.029 16.079 3.092 1.00 0.18 ATOM 87 HB1 GLN 6 78.084 17.151 3.219 1.00 0.19 ATOM 88 HB2 GLN 6 77.866 15.853 2.047 1.00 0.17 ATOM 89 CG GLN 6 79.346 15.450 3.548 1.00 0.20 ATOM 90 HG1 GLN 6 79.308 14.379 3.406 1.00 0.18 ATOM 91 HG2 GLN 6 79.509 15.671 4.593 1.00 0.23 ATOM 92 CD GLN 6 80.487 16.035 2.713 1.00 0.27 ATOM 93 OE1 GLN 6 80.487 17.211 2.407 1.00 1.12 ATOM 94 NE2 GLN 6 81.471 15.270 2.341 1.00 1.09 ATOM 95 HE21 GLN 6 81.480 14.325 2.595 1.00 1.89 ATOM 96 HE22 GLN 6 82.203 15.641 1.805 1.00 1.10 ATOM 97 C GLN 6 75.627 16.378 3.642 1.00 0.14 ATOM 98 O GLN 6 75.430 17.401 4.269 1.00 0.14 ATOM 99 N THR 7 74.796 15.980 2.706 1.00 0.12 ATOM 100 HN THR 7 74.979 15.153 2.213 1.00 0.12 ATOM 101 CA THR 7 73.573 16.793 2.390 1.00 0.12 ATOM 102 HA THR 7 73.470 17.587 3.115 1.00 0.12 ATOM 103 CB THR 7 73.701 17.397 0.988 1.00 0.12 ATOM 104 HB THR 7 72.784 17.907 0.736 1.00 0.12 ATOM 105 OG1 THR 7 73.933 16.356 0.049 1.00 0.12 ATOM 106 HG1 THR 7 74.878 16.194 0.014 1.00 0.82 ATOM 107 CG2 THR 7 74.867 18.393 0.944 1.00 0.13 ATOM 108 HG21 THR 7 74.717 19.084 0.128 1.00 1.03 ATOM 109 HG22 THR 7 75.792 17.857 0.795 1.00 1.02 ATOM 110 HG23 THR 7 74.915 18.941 1.874 1.00 1.03 ATOM 111 C THR 7 72.314 15.928 2.457 1.00 0.11 ATOM 112 O THR 7 71.287 16.302 1.925 1.00 0.11 ATOM 113 N CYS 8 72.360 14.789 3.118 1.00 0.11 ATOM 114 HN CYS 8 73.191 14.505 3.555 1.00 0.11 ATOM 115 CA CYS 8 71.131 13.930 3.229 1.00 0.10 ATOM 116 HA CYS 8 70.281 14.502 2.893 1.00 0.11 ATOM 117 HB1 CYS 8 70.385 12.086 2.415 1.00 0.11 ATOM 118 HB2 CYS 8 72.120 12.086 2.736 1.00 0.12 ATOM 119 CB CYS 8 71.291 12.673 2.369 1.00 0.11 ATOM 120 SG CYS 8 71.608 13.160 0.651 1.00 0.10 ATOM 121 C CYS 8 70.932 13.559 4.701 1.00 0.11 ATOM 122 O CYS 8 71.873 13.537 5.469 1.00 0.11 ATOM 123 N TYR 9 69.718 13.288 5.113 1.00 0.11 ATOM 124 HN TYR 9 68.966 13.332 4.486 1.00 0.11 ATOM 125 CA TYR 9 69.481 12.939 6.550 1.00 0.12 ATOM 126 HA TYR 9 70.380 12.496 6.960 1.00 0.13 ATOM 127 CB TYR 9 69.166 14.215 7.336 1.00 0.15 ATOM 128 HB1 TYR 9 69.926 14.954 7.135 1.00 0.15 ATOM 129 HB2 TYR 9 69.158 13.990 8.392 1.00 0.16 ATOM 130 CG TYR 9 67.820 14.757 6.932 1.00 0.15 ATOM 131 CD1 TYR 9 66.683 14.428 7.687 1.00 0.18 ATOM 132 HD1 TYR 9 66.782 13.785 8.548 1.00 0.18 ATOM 133 CD2 TYR 9 67.703 15.595 5.807 1.00 0.16 ATOM 134 HD2 TYR 9 68.579 15.846 5.227 1.00 0.16 ATOM 135 CE1 TYR 9 65.422 14.937 7.321 1.00 0.21 ATOM 136 HE1 TYR 9 64.547 14.685 7.902 1.00 0.25 ATOM 137 CE2 TYR 9 66.443 16.103 5.438 1.00 0.19 ATOM 138 HE2 TYR 9 66.352 16.742 4.573 1.00 0.20 ATOM 139 CZ TYR 9 65.302 15.775 6.195 1.00 0.22 ATOM 140 OH TYR 9 64.068 16.277 5.835 1.00 0.27 ATOM 141 HH TYR 9 63.514 15.540 5.570 1.00 0.93 ATOM 142 C TYR 9 68.323 11.939 6.666 1.00 0.13 ATOM 143 O TYR 9 67.665 11.623 5.694 1.00 0.12 ATOM 144 N ASN 10 68.095 11.414 7.843 1.00 0.13 ATOM 145 HN ASN 10 68.660 11.663 8.603 1.00 0.14 ATOM 146 CA ASN 10 67.005 10.404 8.032 1.00 0.14 ATOM 147 HA ASN 10 67.045 10.030 9.047 1.00 0.15 ATOM 148 CB ASN 10 65.626 11.039 7.778 1.00 0.16 ATOM 149 HB1 ASN 10 64.903 10.263 7.570 1.00 0.17 ATOM 150 HB2 ASN 10 65.686 11.707 6.934 1.00 0.17 ATOM 151 CG ASN 10 65.179 11.823 9.016 1.00 0.18 ATOM 152 OD1 ASN 10 65.834 11.792 10.039 1.00 0.54 ATOM 153 ND2 ASN 10 64.080 12.523 8.969 1.00 0.49 ATOM 154 HD21 ASN 10 63.548 12.545 8.146 1.00 0.85 ATOM 155 HD22 ASN 10 63.786 13.027 9.756 1.00 0.49 ATOM 156 C ASN 10 67.224 9.230 7.073 1.00 0.13 ATOM 157 O ASN 10 66.288 8.651 6.558 1.00 0.14 END ! ! show the relevant distances ! pick bond (resid 2 and name ca) (resid 8 and name ca) geom pick bond (resid 3 and name ca) (resid 9 and name ca) geom pick bond (resid 4 and name ca) (resid 5 and name ca) geom ! ! test 1--make sure syntax is parsed correctly, and that ! the ASSIgn ... OR ... syntax merely chooses the lowest violation ! among its possible assignments, rather than doing any averaging ! among them ! noe reset nres 1000 class a averaging a sum assign (resid 2 and name ca) (resid 8 and name ca) 2.0 1.0 1.0 or (resid 3 and name ca) (resid 9 and name ca) or (resid 4 and name ca) (resid 5 and name ca) assign ((resid 2 and name ca) or (resid 3 and name ca) or (resid 4 and name ca)) ((resid 8 and name ca) or (resid 9 and name ca) or (resid 5 and name ca)) 2.0 1.0 1.0 class b averaging b r-6 assign (resid 2 and name ca) (resid 8 and name ca) 2.0 1.0 1.0 or (resid 3 and name ca) (resid 9 and name ca) or (resid 4 and name ca) (resid 5 and name ca) assign ((resid 2 and name ca) or (resid 3 and name ca) or (resid 4 and name ca)) ((resid 8 and name ca) or (resid 9 and name ca) or (resid 5 and name ca)) 2.0 1.0 1.0 class c averaging c r-3 assign (resid 2 and name ca) (resid 8 and name ca) 2.0 1.0 1.0 or (resid 3 and name ca) (resid 9 and name ca) or (resid 4 and name ca) (resid 5 and name ca) assign ((resid 2 and name ca) or (resid 3 and name ca) or (resid 4 and name ca)) ((resid 8 and name ca) or (resid 9 and name ca) or (resid 5 and name ca)) 2.0 1.0 1.0 class d averaging d center assign (resid 2 and name ca) (resid 8 and name ca) 2.0 1.0 1.0 or (resid 3 and name ca) (resid 9 and name ca) or (resid 4 and name ca) (resid 5 and name ca) assign ((resid 2 and name ca) or (resid 3 and name ca) or (resid 4 and name ca)) ((resid 8 and name ca) or (resid 9 and name ca) or (resid 5 and name ca)) 2.0 1.0 1.0 end noe print threshold 0 end ! ! test 2--demonstrate the difference between the ASSIgn ... OR ... ! statement and just linking the selections together with ORs. ! ! Consider a peak with two possibilities: ! 1. 2 CA -> 8 CA ! 2. 7 CA -> 3 CA ! ! ASSIgn ... OR ... should show a high violation, since irrelevant ! atom pairs are not evaluated. OR-ed together assignments should ! show a small violation, since they evaluate irrelevant atom pairs. ! noe reset nres 1000 class all averaging * sum assign (resid 2 and name ca) (resid 8 and name ca) 2.0 1.0 1.0 or (resid 7 and name ca) (resid 3 and name ca) end noe print threshold 0.0 end noe reset nres 1000 class all averaging * sum assign ((resid 2 and name ca) or (resid 7 and name ca)) ((resid 8 and name ca) or (resid 3 and name ca)) 2.0 1.0 1.0 end noe print threshold 0.0 end ! ! test 3--Show that the various averaging methods are still applied ! to each possibility in an ASSIgn ... OR ... statement. The ASSIgn ... OR ... ! restraint's distance should be equal to the smallest of the three ! individual ASSIgns' distance, for all averaging types ! ! I have no idea why there's a very small difference in the reported ! average distance between the ASSIgn ... OR ... distance and ! and the averaged distance reported by the equivalent simple-ASSIgn ! restraint. ! noe reset nres 1000 class a averaging a sum assign (resid 2 and name h*) (resid 8 and name h*) 2.0 1.0 1.0 or (resid 3 and name h*) (resid 9 and name h*) or (resid 4 and name h*) (resid 5 and name h*) assign (resid 2 and name h*) (resid 8 and name h*) 2.0 1.0 1.0 assign (resid 3 and name h*) (resid 9 and name h*) 2.0 1.0 1.0 assign (resid 4 and name h*) (resid 5 and name h*) 2.0 1.0 1.0 class b averaging b r-6 assign (resid 2 and name h*) (resid 8 and name h*) 2.0 1.0 1.0 or (resid 3 and name h*) (resid 9 and name h*) or (resid 4 and name h*) (resid 5 and name h*) assign (resid 2 and name h*) (resid 8 and name h*) 2.0 1.0 1.0 assign (resid 3 and name h*) (resid 9 and name h*) 2.0 1.0 1.0 assign (resid 4 and name h*) (resid 5 and name h*) 2.0 1.0 1.0 class c averaging c r-3 assign (resid 2 and name h*) (resid 8 and name h*) 2.0 1.0 1.0 or (resid 3 and name h*) (resid 9 and name h*) or (resid 4 and name h*) (resid 5 and name h*) assign (resid 2 and name h*) (resid 8 and name h*) 2.0 1.0 1.0 assign (resid 3 and name h*) (resid 9 and name h*) 2.0 1.0 1.0 assign (resid 4 and name h*) (resid 5 and name h*) 2.0 1.0 1.0 class d averaging d center assign (resid 2 and name h*) (resid 8 and name h*) 2.0 1.0 1.0 or (resid 3 and name h*) (resid 9 and name h*) or (resid 4 and name h*) (resid 5 and name h*) assign (resid 2 and name h*) (resid 8 and name h*) 2.0 1.0 1.0 assign (resid 3 and name h*) (resid 9 and name h*) 2.0 1.0 1.0 assign (resid 4 and name h*) (resid 5 and name h*) 2.0 1.0 1.0 end noe print threshold 0 end stop