USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H3 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 16 THR OG1 : rot 35:sc= 1.19 USER MOD Set 1.2: A 24 HIS :FLIP no HD1:sc= -0.982 F(o=-0.34,f=0.21) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 142:sc= 0.372 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.181 -0.007 -0.985 1.00 4.21 N ATOM 2 CA CYS A 1 2.347 -0.564 -1.661 1.00 75.11 C ATOM 3 C CYS A 1 2.062 -1.978 -2.159 1.00 32.31 C ATOM 4 O CYS A 1 2.462 -2.352 -3.260 1.00 60.44 O ATOM 5 CB CYS A 1 3.552 -0.576 -0.719 1.00 31.31 C ATOM 6 SG CYS A 1 4.546 0.949 -0.764 1.00 3.41 S ATOM 0 HA CYS A 1 2.574 0.067 -2.521 1.00 75.11 H new ATOM 0 HB2 CYS A 1 3.201 -0.738 0.300 1.00 31.31 H new ATOM 0 HB3 CYS A 1 4.191 -1.421 -0.975 1.00 31.31 H new ATOM 11 N GLY A 2 1.367 -2.760 -1.338 1.00 72.10 N ATOM 12 CA GLY A 2 1.040 -4.124 -1.712 1.00 0.31 C ATOM 13 C GLY A 2 2.271 -4.998 -1.850 1.00 13.23 C ATOM 14 O GLY A 2 2.387 -5.771 -2.800 1.00 52.20 O ATOM 0 H GLY A 2 1.025 -2.473 -0.421 1.00 72.10 H new ATOM 0 HA2 GLY A 2 0.375 -4.554 -0.963 1.00 0.31 H new ATOM 0 HA3 GLY A 2 0.495 -4.118 -2.656 1.00 0.31 H new ATOM 18 N GLU A 3 3.192 -4.874 -0.900 1.00 22.04 N ATOM 19 CA GLU A 3 4.421 -5.658 -0.922 1.00 25.13 C ATOM 20 C GLU A 3 4.449 -6.660 0.229 1.00 12.54 C ATOM 21 O GLU A 3 3.442 -6.875 0.905 1.00 72.33 O ATOM 22 CB GLU A 3 5.641 -4.738 -0.841 1.00 2.23 C ATOM 23 CG GLU A 3 6.671 -4.995 -1.928 1.00 10.11 C ATOM 24 CD GLU A 3 6.117 -4.768 -3.321 1.00 45.52 C ATOM 25 OE1 GLU A 3 5.488 -3.712 -3.544 1.00 20.02 O ATOM 26 OE2 GLU A 3 6.313 -5.644 -4.188 1.00 62.34 O ATOM 0 H GLU A 3 3.111 -4.239 -0.106 1.00 22.04 H new ATOM 0 HA GLU A 3 4.452 -6.209 -1.862 1.00 25.13 H new ATOM 0 HB2 GLU A 3 5.309 -3.702 -0.905 1.00 2.23 H new ATOM 0 HB3 GLU A 3 6.115 -4.862 0.133 1.00 2.23 H new ATOM 0 HG2 GLU A 3 7.530 -4.342 -1.772 1.00 10.11 H new ATOM 0 HG3 GLU A 3 7.031 -6.020 -1.847 1.00 10.11 H new ATOM 33 N THR A 4 5.610 -7.270 0.448 1.00 75.04 N ATOM 34 CA THR A 4 5.769 -8.250 1.515 1.00 41.33 C ATOM 35 C THR A 4 7.151 -8.150 2.150 1.00 62.50 C ATOM 36 O THR A 4 8.164 -8.094 1.452 1.00 41.30 O ATOM 37 CB THR A 4 5.557 -9.685 0.996 1.00 13.43 C ATOM 38 OG1 THR A 4 5.644 -9.707 -0.433 1.00 35.12 O ATOM 39 CG2 THR A 4 4.204 -10.224 1.436 1.00 51.02 C ATOM 0 H THR A 4 6.454 -7.102 -0.100 1.00 75.04 H new ATOM 0 HA THR A 4 5.010 -8.028 2.265 1.00 41.33 H new ATOM 0 HB THR A 4 6.337 -10.320 1.416 1.00 13.43 H new ATOM 0 HG1 THR A 4 5.510 -10.623 -0.755 1.00 35.12 H new ATOM 0 HG21 THR A 4 4.076 -11.238 1.058 1.00 51.02 H new ATOM 0 HG22 THR A 4 4.153 -10.233 2.525 1.00 51.02 H new ATOM 0 HG23 THR A 4 3.413 -9.587 1.041 1.00 51.02 H new ATOM 47 N CYS A 5 7.187 -8.131 3.478 1.00 13.42 N ATOM 48 CA CYS A 5 8.445 -8.039 4.209 1.00 50.43 C ATOM 49 C CYS A 5 8.517 -9.099 5.304 1.00 51.21 C ATOM 50 O CYS A 5 8.592 -8.778 6.490 1.00 43.20 O ATOM 51 CB CYS A 5 8.602 -6.645 4.821 1.00 25.42 C ATOM 52 SG CYS A 5 7.136 -6.063 5.731 1.00 54.12 S ATOM 0 H CYS A 5 6.358 -8.178 4.071 1.00 13.42 H new ATOM 0 HA CYS A 5 9.259 -8.214 3.506 1.00 50.43 H new ATOM 0 HB2 CYS A 5 9.457 -6.651 5.497 1.00 25.42 H new ATOM 0 HB3 CYS A 5 8.829 -5.934 4.026 1.00 25.42 H new ATOM 57 N VAL A 6 8.493 -10.364 4.897 1.00 22.23 N ATOM 58 CA VAL A 6 8.557 -11.472 5.843 1.00 61.32 C ATOM 59 C VAL A 6 9.773 -11.348 6.754 1.00 63.14 C ATOM 60 O VAL A 6 9.749 -11.788 7.902 1.00 24.12 O ATOM 61 CB VAL A 6 8.611 -12.829 5.115 1.00 51.41 C ATOM 62 CG1 VAL A 6 8.762 -13.965 6.114 1.00 34.43 C ATOM 63 CG2 VAL A 6 7.369 -13.022 4.258 1.00 63.43 C ATOM 0 H VAL A 6 8.430 -10.647 3.919 1.00 22.23 H new ATOM 0 HA VAL A 6 7.650 -11.427 6.445 1.00 61.32 H new ATOM 0 HB VAL A 6 9.482 -12.837 4.459 1.00 51.41 H new ATOM 0 HG11 VAL A 6 8.798 -14.915 5.582 1.00 34.43 H new ATOM 0 HG12 VAL A 6 9.683 -13.831 6.681 1.00 34.43 H new ATOM 0 HG13 VAL A 6 7.913 -13.964 6.797 1.00 34.43 H new ATOM 0 HG21 VAL A 6 7.423 -13.985 3.751 1.00 63.43 H new ATOM 0 HG22 VAL A 6 6.482 -12.995 4.891 1.00 63.43 H new ATOM 0 HG23 VAL A 6 7.311 -12.225 3.517 1.00 63.43 H new ATOM 73 N GLY A 7 10.837 -10.744 6.232 1.00 23.44 N ATOM 74 CA GLY A 7 12.049 -10.572 7.012 1.00 31.34 C ATOM 75 C GLY A 7 11.968 -9.389 7.956 1.00 52.31 C ATOM 76 O GLY A 7 12.747 -9.286 8.902 1.00 11.14 O ATOM 0 H GLY A 7 10.881 -10.371 5.284 1.00 23.44 H new ATOM 0 HA2 GLY A 7 12.240 -11.479 7.586 1.00 31.34 H new ATOM 0 HA3 GLY A 7 12.895 -10.438 6.338 1.00 31.34 H new ATOM 80 N GLY A 8 11.022 -8.491 7.697 1.00 42.44 N ATOM 81 CA GLY A 8 10.861 -7.319 8.538 1.00 61.11 C ATOM 82 C GLY A 8 11.594 -6.109 7.994 1.00 64.23 C ATOM 83 O GLY A 8 11.822 -5.136 8.713 1.00 51.43 O ATOM 0 H GLY A 8 10.364 -8.554 6.920 1.00 42.44 H new ATOM 0 HA2 GLY A 8 9.800 -7.086 8.631 1.00 61.11 H new ATOM 0 HA3 GLY A 8 11.228 -7.542 9.540 1.00 61.11 H new ATOM 87 N THR A 9 11.968 -6.169 6.719 1.00 32.21 N ATOM 88 CA THR A 9 12.682 -5.072 6.080 1.00 42.34 C ATOM 89 C THR A 9 11.842 -4.437 4.977 1.00 63.20 C ATOM 90 O THR A 9 11.777 -4.950 3.859 1.00 1.22 O ATOM 91 CB THR A 9 14.021 -5.545 5.482 1.00 75.32 C ATOM 92 OG1 THR A 9 14.521 -4.566 4.565 1.00 44.01 O ATOM 93 CG2 THR A 9 13.853 -6.878 4.767 1.00 55.51 C ATOM 0 H THR A 9 11.788 -6.967 6.109 1.00 32.21 H new ATOM 0 HA THR A 9 12.880 -4.331 6.854 1.00 42.34 H new ATOM 0 HB THR A 9 14.732 -5.675 6.298 1.00 75.32 H new ATOM 0 HG1 THR A 9 15.373 -4.873 4.191 1.00 44.01 H new ATOM 0 HG21 THR A 9 14.811 -7.192 4.353 1.00 55.51 H new ATOM 0 HG22 THR A 9 13.500 -7.628 5.474 1.00 55.51 H new ATOM 0 HG23 THR A 9 13.127 -6.770 3.961 1.00 55.51 H new ATOM 101 N CYS A 10 11.201 -3.319 5.298 1.00 51.43 N ATOM 102 CA CYS A 10 10.365 -2.613 4.334 1.00 14.03 C ATOM 103 C CYS A 10 10.357 -1.113 4.616 1.00 64.21 C ATOM 104 O CYS A 10 9.378 -0.423 4.335 1.00 23.41 O ATOM 105 CB CYS A 10 8.935 -3.157 4.373 1.00 22.23 C ATOM 106 SG CYS A 10 8.238 -3.533 2.733 1.00 55.30 S ATOM 0 H CYS A 10 11.244 -2.882 6.219 1.00 51.43 H new ATOM 0 HA CYS A 10 10.783 -2.776 3.341 1.00 14.03 H new ATOM 0 HB2 CYS A 10 8.919 -4.063 4.979 1.00 22.23 H new ATOM 0 HB3 CYS A 10 8.294 -2.429 4.870 1.00 22.23 H new ATOM 111 N ASN A 11 11.457 -0.616 5.172 1.00 3.03 N ATOM 112 CA ASN A 11 11.578 0.802 5.492 1.00 20.23 C ATOM 113 C ASN A 11 11.842 1.623 4.234 1.00 64.11 C ATOM 114 O ASN A 11 12.993 1.873 3.872 1.00 74.23 O ATOM 115 CB ASN A 11 12.703 1.023 6.505 1.00 3.30 C ATOM 116 CG ASN A 11 12.245 0.809 7.935 1.00 51.23 C ATOM 117 OD1 ASN A 11 12.606 -0.180 8.573 1.00 51.15 O ATOM 118 ND2 ASN A 11 11.445 1.738 8.445 1.00 53.34 N ATOM 0 H ASN A 11 12.277 -1.174 5.410 1.00 3.03 H new ATOM 0 HA ASN A 11 10.635 1.132 5.928 1.00 20.23 H new ATOM 0 HB2 ASN A 11 13.526 0.343 6.284 1.00 3.30 H new ATOM 0 HB3 ASN A 11 13.090 2.036 6.398 1.00 3.30 H new ATOM 0 HD21 ASN A 11 11.104 1.648 9.402 1.00 53.34 H new ATOM 0 HD22 ASN A 11 11.171 2.542 7.880 1.00 53.34 H new ATOM 125 N THR A 12 10.769 2.041 3.570 1.00 11.23 N ATOM 126 CA THR A 12 10.884 2.833 2.353 1.00 51.55 C ATOM 127 C THR A 12 10.329 4.239 2.556 1.00 30.43 C ATOM 128 O THR A 12 9.474 4.477 3.410 1.00 62.22 O ATOM 129 CB THR A 12 10.144 2.167 1.177 1.00 43.20 C ATOM 130 OG1 THR A 12 9.298 1.119 1.662 1.00 63.53 O ATOM 131 CG2 THR A 12 11.132 1.603 0.166 1.00 14.15 C ATOM 0 H THR A 12 9.810 1.844 3.855 1.00 11.23 H new ATOM 0 HA THR A 12 11.946 2.895 2.117 1.00 51.55 H new ATOM 0 HB THR A 12 9.536 2.924 0.682 1.00 43.20 H new ATOM 0 HG1 THR A 12 8.830 0.702 0.909 1.00 63.53 H new ATOM 0 HG21 THR A 12 10.587 1.138 -0.655 1.00 14.15 H new ATOM 0 HG22 THR A 12 11.755 2.409 -0.222 1.00 14.15 H new ATOM 0 HG23 THR A 12 11.763 0.858 0.651 1.00 14.15 H new ATOM 139 N PRO A 13 10.824 5.193 1.755 1.00 42.23 N ATOM 140 CA PRO A 13 10.391 6.592 1.828 1.00 74.43 C ATOM 141 C PRO A 13 8.961 6.782 1.334 1.00 75.32 C ATOM 142 O PRO A 13 8.734 7.121 0.173 1.00 2.23 O ATOM 143 CB PRO A 13 11.375 7.317 0.907 1.00 62.21 C ATOM 144 CG PRO A 13 11.835 6.274 -0.052 1.00 70.15 C ATOM 145 CD PRO A 13 11.845 4.981 0.715 1.00 21.20 C ATOM 0 HA PRO A 13 10.391 6.965 2.852 1.00 74.43 H new ATOM 0 HB2 PRO A 13 10.894 8.147 0.389 1.00 62.21 H new ATOM 0 HB3 PRO A 13 12.210 7.734 1.470 1.00 62.21 H new ATOM 0 HG2 PRO A 13 11.167 6.213 -0.911 1.00 70.15 H new ATOM 0 HG3 PRO A 13 12.828 6.508 -0.436 1.00 70.15 H new ATOM 0 HD2 PRO A 13 11.598 4.133 0.076 1.00 21.20 H new ATOM 0 HD3 PRO A 13 12.824 4.779 1.149 1.00 21.20 H new ATOM 153 N GLY A 14 7.997 6.561 2.224 1.00 65.43 N ATOM 154 CA GLY A 14 6.601 6.713 1.859 1.00 42.02 C ATOM 155 C GLY A 14 5.793 5.458 2.121 1.00 61.30 C ATOM 156 O GLY A 14 4.593 5.414 1.847 1.00 2.25 O ATOM 0 H GLY A 14 8.159 6.279 3.191 1.00 65.43 H new ATOM 0 HA2 GLY A 14 6.170 7.542 2.420 1.00 42.02 H new ATOM 0 HA3 GLY A 14 6.531 6.972 0.803 1.00 42.02 H new ATOM 160 N CYS A 15 6.451 4.432 2.651 1.00 2.22 N ATOM 161 CA CYS A 15 5.788 3.169 2.949 1.00 73.44 C ATOM 162 C CYS A 15 6.414 2.499 4.169 1.00 50.44 C ATOM 163 O CYS A 15 7.595 2.692 4.459 1.00 1.13 O ATOM 164 CB CYS A 15 5.867 2.231 1.742 1.00 35.12 C ATOM 165 SG CYS A 15 4.252 1.848 0.991 1.00 15.23 S ATOM 0 H CYS A 15 7.444 4.451 2.883 1.00 2.22 H new ATOM 0 HA CYS A 15 4.742 3.380 3.170 1.00 73.44 H new ATOM 0 HB2 CYS A 15 6.509 2.682 0.986 1.00 35.12 H new ATOM 0 HB3 CYS A 15 6.343 1.300 2.050 1.00 35.12 H new ATOM 170 N THR A 16 5.614 1.711 4.880 1.00 1.23 N ATOM 171 CA THR A 16 6.088 1.014 6.069 1.00 63.11 C ATOM 172 C THR A 16 5.884 -0.491 5.942 1.00 74.32 C ATOM 173 O THR A 16 5.275 -0.967 4.982 1.00 4.34 O ATOM 174 CB THR A 16 5.370 1.513 7.337 1.00 61.10 C ATOM 175 OG1 THR A 16 3.982 1.729 7.061 1.00 73.32 O ATOM 176 CG2 THR A 16 5.998 2.803 7.842 1.00 23.04 C ATOM 0 H THR A 16 4.634 1.539 4.653 1.00 1.23 H new ATOM 0 HA THR A 16 7.153 1.227 6.156 1.00 63.11 H new ATOM 0 HB THR A 16 5.472 0.751 8.109 1.00 61.10 H new ATOM 0 HG1 THR A 16 3.667 1.056 6.422 1.00 73.32 H new ATOM 0 HG21 THR A 16 5.474 3.136 8.738 1.00 23.04 H new ATOM 0 HG22 THR A 16 7.048 2.628 8.079 1.00 23.04 H new ATOM 0 HG23 THR A 16 5.923 3.570 7.071 1.00 23.04 H new ATOM 184 N CYS A 17 6.394 -1.237 6.916 1.00 62.55 N ATOM 185 CA CYS A 17 6.267 -2.690 6.913 1.00 4.23 C ATOM 186 C CYS A 17 5.060 -3.132 7.735 1.00 54.34 C ATOM 187 O CYS A 17 4.684 -2.477 8.707 1.00 21.01 O ATOM 188 CB CYS A 17 7.539 -3.335 7.468 1.00 0.54 C ATOM 189 SG CYS A 17 7.553 -5.154 7.374 1.00 54.33 S ATOM 0 H CYS A 17 6.899 -0.860 7.718 1.00 62.55 H new ATOM 0 HA CYS A 17 6.122 -3.015 5.883 1.00 4.23 H new ATOM 0 HB2 CYS A 17 8.398 -2.947 6.921 1.00 0.54 H new ATOM 0 HB3 CYS A 17 7.661 -3.035 8.509 1.00 0.54 H new ATOM 194 N SER A 18 4.456 -4.247 7.336 1.00 11.21 N ATOM 195 CA SER A 18 3.289 -4.775 8.033 1.00 54.25 C ATOM 196 C SER A 18 3.296 -6.300 8.026 1.00 23.52 C ATOM 197 O SER A 18 2.326 -6.935 7.613 1.00 70.03 O ATOM 198 CB SER A 18 2.004 -4.257 7.383 1.00 33.32 C ATOM 199 OG SER A 18 0.907 -4.354 8.275 1.00 12.12 O ATOM 0 H SER A 18 4.755 -4.802 6.534 1.00 11.21 H new ATOM 0 HA SER A 18 3.329 -4.434 9.067 1.00 54.25 H new ATOM 0 HB2 SER A 18 2.139 -3.219 7.079 1.00 33.32 H new ATOM 0 HB3 SER A 18 1.794 -4.829 6.479 1.00 33.32 H new ATOM 0 HG SER A 18 0.328 -3.570 8.168 1.00 12.12 H new ATOM 205 N TRP A 19 4.398 -6.882 8.487 1.00 12.32 N ATOM 206 CA TRP A 19 4.533 -8.333 8.535 1.00 60.20 C ATOM 207 C TRP A 19 3.191 -8.996 8.824 1.00 14.23 C ATOM 208 O TRP A 19 2.412 -8.536 9.659 1.00 14.23 O ATOM 209 CB TRP A 19 5.555 -8.736 9.600 1.00 75.03 C ATOM 210 CG TRP A 19 6.015 -10.157 9.474 1.00 13.10 C ATOM 211 CD1 TRP A 19 7.124 -10.604 8.814 1.00 11.24 C ATOM 212 CD2 TRP A 19 5.376 -11.316 10.021 1.00 43.02 C ATOM 213 NE1 TRP A 19 7.214 -11.971 8.918 1.00 35.12 N ATOM 214 CE2 TRP A 19 6.154 -12.432 9.654 1.00 0.21 C ATOM 215 CE3 TRP A 19 4.225 -11.520 10.786 1.00 50.30 C ATOM 216 CZ2 TRP A 19 5.815 -13.730 10.026 1.00 12.23 C ATOM 217 CZ3 TRP A 19 3.890 -12.809 11.154 1.00 15.33 C ATOM 218 CH2 TRP A 19 4.682 -13.900 10.775 1.00 22.12 C ATOM 0 H TRP A 19 5.210 -6.371 8.833 1.00 12.32 H new ATOM 0 HA TRP A 19 4.882 -8.673 7.560 1.00 60.20 H new ATOM 0 HB2 TRP A 19 6.419 -8.075 9.533 1.00 75.03 H new ATOM 0 HB3 TRP A 19 5.117 -8.590 10.587 1.00 75.03 H new ATOM 0 HD1 TRP A 19 7.827 -9.975 8.288 1.00 11.24 H new ATOM 0 HE1 TRP A 19 7.950 -12.549 8.513 1.00 35.12 H new ATOM 0 HE3 TRP A 19 3.608 -10.685 11.084 1.00 50.30 H new ATOM 0 HZ2 TRP A 19 6.424 -14.573 9.734 1.00 12.23 H new ATOM 0 HZ3 TRP A 19 3.002 -12.978 11.744 1.00 15.33 H new ATOM 0 HH2 TRP A 19 4.393 -14.895 11.080 1.00 22.12 H new ATOM 229 N PRO A 20 2.911 -10.102 8.119 1.00 24.34 N ATOM 230 CA PRO A 20 3.831 -10.659 7.122 1.00 13.34 C ATOM 231 C PRO A 20 3.943 -9.779 5.882 1.00 13.31 C ATOM 232 O PRO A 20 5.030 -9.594 5.336 1.00 63.13 O ATOM 233 CB PRO A 20 3.196 -12.005 6.767 1.00 74.41 C ATOM 234 CG PRO A 20 1.747 -11.832 7.067 1.00 12.01 C ATOM 235 CD PRO A 20 1.676 -10.895 8.241 1.00 24.02 C ATOM 0 HA PRO A 20 4.848 -10.740 7.506 1.00 13.34 H new ATOM 0 HB2 PRO A 20 3.356 -12.254 5.718 1.00 74.41 H new ATOM 0 HB3 PRO A 20 3.628 -12.814 7.356 1.00 74.41 H new ATOM 0 HG2 PRO A 20 1.217 -11.422 6.208 1.00 12.01 H new ATOM 0 HG3 PRO A 20 1.280 -12.789 7.302 1.00 12.01 H new ATOM 0 HD2 PRO A 20 0.788 -10.265 8.199 1.00 24.02 H new ATOM 0 HD3 PRO A 20 1.638 -11.437 9.186 1.00 24.02 H new ATOM 243 N VAL A 21 2.811 -9.237 5.442 1.00 2.14 N ATOM 244 CA VAL A 21 2.783 -8.374 4.267 1.00 32.42 C ATOM 245 C VAL A 21 3.525 -7.068 4.526 1.00 61.20 C ATOM 246 O VAL A 21 4.191 -6.912 5.550 1.00 64.23 O ATOM 247 CB VAL A 21 1.338 -8.055 3.840 1.00 32.12 C ATOM 248 CG1 VAL A 21 0.543 -9.337 3.645 1.00 72.11 C ATOM 249 CG2 VAL A 21 0.667 -7.153 4.865 1.00 51.11 C ATOM 0 H VAL A 21 1.902 -9.380 5.882 1.00 2.14 H new ATOM 0 HA VAL A 21 3.280 -8.917 3.463 1.00 32.42 H new ATOM 0 HB VAL A 21 1.368 -7.526 2.887 1.00 32.12 H new ATOM 0 HG11 VAL A 21 -0.475 -9.091 3.344 1.00 72.11 H new ATOM 0 HG12 VAL A 21 1.014 -9.943 2.871 1.00 72.11 H new ATOM 0 HG13 VAL A 21 0.520 -9.896 4.580 1.00 72.11 H new ATOM 0 HG21 VAL A 21 -0.353 -6.938 4.548 1.00 51.11 H new ATOM 0 HG22 VAL A 21 0.648 -7.654 5.833 1.00 51.11 H new ATOM 0 HG23 VAL A 21 1.225 -6.221 4.950 1.00 51.11 H new ATOM 259 N CYS A 22 3.405 -6.131 3.592 1.00 43.13 N ATOM 260 CA CYS A 22 4.064 -4.837 3.717 1.00 4.43 C ATOM 261 C CYS A 22 3.142 -3.710 3.260 1.00 65.04 C ATOM 262 O CYS A 22 2.315 -3.894 2.368 1.00 31.32 O ATOM 263 CB CYS A 22 5.357 -4.817 2.899 1.00 73.45 C ATOM 264 SG CYS A 22 6.315 -3.276 3.058 1.00 72.24 S ATOM 0 H CYS A 22 2.857 -6.244 2.739 1.00 43.13 H new ATOM 0 HA CYS A 22 4.306 -4.681 4.768 1.00 4.43 H new ATOM 0 HB2 CYS A 22 5.983 -5.654 3.208 1.00 73.45 H new ATOM 0 HB3 CYS A 22 5.112 -4.973 1.848 1.00 73.45 H new ATOM 269 N GLY A 23 3.293 -2.542 3.877 1.00 53.01 N ATOM 270 CA GLY A 23 2.468 -1.403 3.520 1.00 53.32 C ATOM 271 C GLY A 23 2.250 -0.457 4.684 1.00 10.11 C ATOM 272 O GLY A 23 3.080 0.413 4.951 1.00 62.32 O ATOM 0 H GLY A 23 3.972 -2.364 4.617 1.00 53.01 H new ATOM 0 HA2 GLY A 23 2.938 -0.861 2.699 1.00 53.32 H new ATOM 0 HA3 GLY A 23 1.503 -1.757 3.158 1.00 53.32 H new ATOM 276 N HIS A 24 1.129 -0.625 5.379 1.00 4.43 N ATOM 277 CA HIS A 24 0.804 0.222 6.521 1.00 3.54 C ATOM 278 C HIS A 24 -0.060 -0.531 7.528 1.00 52.11 C ATOM 279 O HIS A 24 -0.258 -1.740 7.409 1.00 20.32 O ATOM 280 CB HIS A 24 0.081 1.487 6.056 1.00 22.31 C ATOM 281 CG HIS A 24 0.840 2.266 5.027 1.00 40.24 C ATOM 282 ND1 HIS A 24 0.772 2.248 3.675 1.00 51.31 N flip ATOM 283 CD2 HIS A 24 1.806 3.196 5.348 1.00 52.42 C flip ATOM 284 CE1 HIS A 24 1.687 3.160 3.209 1.00 13.34 C flip ATOM 285 NE2 HIS A 24 2.298 3.718 4.238 1.00 63.31 N flip ATOM 0 H HIS A 24 0.431 -1.339 5.171 1.00 4.43 H new ATOM 0 HA HIS A 24 1.737 0.505 7.009 1.00 3.54 H new ATOM 0 HB2 HIS A 24 -0.891 1.211 5.647 1.00 22.31 H new ATOM 0 HB3 HIS A 24 -0.107 2.126 6.919 1.00 22.31 H new ATOM 0 HD2 HIS A 24 2.113 3.457 6.350 1.00 52.42 H new ATOM 0 HE1 HIS A 24 1.876 3.384 2.170 1.00 13.34 H new ATOM 0 HE2 HIS A 24 3.026 4.431 4.185 1.00 63.31 H new ATOM 293 N PHE A 25 -0.572 0.192 8.519 1.00 71.33 N ATOM 294 CA PHE A 25 -1.414 -0.409 9.547 1.00 2.20 C ATOM 295 C PHE A 25 -2.885 -0.090 9.300 1.00 74.22 C ATOM 296 O PHE A 25 -3.773 -0.799 9.774 1.00 72.22 O ATOM 297 CB PHE A 25 -0.998 0.091 10.932 1.00 20.43 C ATOM 298 CG PHE A 25 -1.843 -0.458 12.046 1.00 53.00 C ATOM 299 CD1 PHE A 25 -1.543 -1.681 12.624 1.00 71.04 C ATOM 300 CD2 PHE A 25 -2.939 0.249 12.515 1.00 43.31 C ATOM 301 CE1 PHE A 25 -2.319 -2.189 13.649 1.00 42.41 C ATOM 302 CE2 PHE A 25 -3.718 -0.253 13.540 1.00 4.11 C ATOM 303 CZ PHE A 25 -3.408 -1.474 14.107 1.00 51.10 C ATOM 0 H PHE A 25 -0.419 1.194 8.632 1.00 71.33 H new ATOM 0 HA PHE A 25 -1.283 -1.490 9.503 1.00 2.20 H new ATOM 0 HB2 PHE A 25 0.043 -0.179 11.109 1.00 20.43 H new ATOM 0 HB3 PHE A 25 -1.052 1.180 10.948 1.00 20.43 H new ATOM 0 HD1 PHE A 25 -0.692 -2.244 12.269 1.00 71.04 H new ATOM 0 HD2 PHE A 25 -3.187 1.203 12.074 1.00 43.31 H new ATOM 0 HE1 PHE A 25 -2.074 -3.144 14.091 1.00 42.41 H new ATOM 0 HE2 PHE A 25 -4.568 0.309 13.897 1.00 4.11 H new ATOM 0 HZ PHE A 25 -4.016 -1.869 14.907 1.00 51.10 H new ATOM 313 N ARG A 26 -3.135 0.982 8.555 1.00 75.42 N ATOM 314 CA ARG A 26 -4.499 1.396 8.246 1.00 43.04 C ATOM 315 C ARG A 26 -4.934 0.861 6.885 1.00 72.33 C ATOM 316 O ARG A 26 -5.825 0.016 6.795 1.00 12.14 O ATOM 317 CB ARG A 26 -4.607 2.922 8.264 1.00 71.11 C ATOM 318 CG ARG A 26 -6.016 3.429 8.522 1.00 54.32 C ATOM 319 CD ARG A 26 -6.077 4.948 8.486 1.00 2.33 C ATOM 320 NE ARG A 26 -7.350 5.457 8.990 1.00 44.41 N ATOM 321 CZ ARG A 26 -7.532 6.710 9.393 1.00 34.22 C ATOM 322 NH1 ARG A 26 -6.530 7.576 9.352 1.00 44.13 N ATOM 323 NH2 ARG A 26 -8.720 7.098 9.839 1.00 75.13 N ATOM 0 H ARG A 26 -2.412 1.579 8.154 1.00 75.42 H new ATOM 0 HA ARG A 26 -5.160 0.982 9.008 1.00 43.04 H new ATOM 0 HB2 ARG A 26 -3.942 3.316 9.032 1.00 71.11 H new ATOM 0 HB3 ARG A 26 -4.258 3.314 7.309 1.00 71.11 H new ATOM 0 HG2 ARG A 26 -6.694 3.019 7.774 1.00 54.32 H new ATOM 0 HG3 ARG A 26 -6.360 3.073 9.493 1.00 54.32 H new ATOM 0 HD2 ARG A 26 -5.261 5.358 9.082 1.00 2.33 H new ATOM 0 HD3 ARG A 26 -5.928 5.293 7.463 1.00 2.33 H new ATOM 0 HE ARG A 26 -8.142 4.816 9.035 1.00 44.41 H new ATOM 0 HH11 ARG A 26 -5.615 7.282 9.010 1.00 44.13 H new ATOM 0 HH12 ARG A 26 -6.674 8.537 9.662 1.00 44.13 H new ATOM 0 HH21 ARG A 26 -9.494 6.434 9.873 1.00 75.13 H new ATOM 0 HH22 ARG A 26 -8.859 8.060 10.148 1.00 75.13 H new ATOM 337 N TRP A 27 -4.300 1.358 5.829 1.00 15.20 N ATOM 338 CA TRP A 27 -4.623 0.930 4.473 1.00 51.25 C ATOM 339 C TRP A 27 -3.682 -0.178 4.013 1.00 33.22 C ATOM 340 O TRP A 27 -4.091 -1.329 3.861 1.00 40.55 O ATOM 341 CB TRP A 27 -4.543 2.116 3.509 1.00 33.42 C ATOM 342 CG TRP A 27 -5.249 3.338 4.012 1.00 13.31 C ATOM 343 CD1 TRP A 27 -6.479 3.389 4.605 1.00 44.33 C ATOM 344 CD2 TRP A 27 -4.769 4.686 3.964 1.00 5.03 C ATOM 345 NE1 TRP A 27 -6.791 4.688 4.928 1.00 31.33 N ATOM 346 CE2 TRP A 27 -5.758 5.502 4.547 1.00 50.24 C ATOM 347 CE3 TRP A 27 -3.598 5.283 3.488 1.00 21.44 C ATOM 348 CZ2 TRP A 27 -5.611 6.882 4.663 1.00 22.21 C ATOM 349 CZ3 TRP A 27 -3.453 6.652 3.604 1.00 34.05 C ATOM 350 CH2 TRP A 27 -4.455 7.439 4.189 1.00 44.34 C ATOM 0 H TRP A 27 -3.560 2.057 5.886 1.00 15.20 H new ATOM 0 HA TRP A 27 -5.641 0.540 4.475 1.00 51.25 H new ATOM 0 HB2 TRP A 27 -3.496 2.358 3.329 1.00 33.42 H new ATOM 0 HB3 TRP A 27 -4.973 1.826 2.550 1.00 33.42 H new ATOM 0 HD1 TRP A 27 -7.113 2.535 4.792 1.00 44.33 H new ATOM 0 HE1 TRP A 27 -7.653 4.996 5.379 1.00 31.33 H new ATOM 0 HE3 TRP A 27 -2.820 4.684 3.037 1.00 21.44 H new ATOM 0 HZ2 TRP A 27 -6.382 7.491 5.111 1.00 22.21 H new ATOM 0 HZ3 TRP A 27 -2.553 7.124 3.238 1.00 34.05 H new ATOM 0 HH2 TRP A 27 -4.311 8.507 4.267 1.00 44.34 H new ATOM 361 N GLY A 28 -2.419 0.176 3.794 1.00 34.34 N ATOM 362 CA GLY A 28 -1.441 -0.801 3.355 1.00 63.44 C ATOM 363 C GLY A 28 -1.576 -1.135 1.882 1.00 23.02 C ATOM 364 O GLY A 28 -2.139 -2.169 1.521 1.00 4.33 O ATOM 0 H GLY A 28 -2.056 1.122 3.913 1.00 34.34 H new ATOM 0 HA2 GLY A 28 -0.439 -0.419 3.547 1.00 63.44 H new ATOM 0 HA3 GLY A 28 -1.553 -1.712 3.943 1.00 63.44 H new ATOM 368 N VAL A 29 -1.059 -0.257 1.028 1.00 14.22 N ATOM 369 CA VAL A 29 -1.125 -0.463 -0.414 1.00 13.14 C ATOM 370 C VAL A 29 0.113 0.096 -1.106 1.00 13.01 C ATOM 371 O VAL A 29 0.100 1.218 -1.613 1.00 30.43 O ATOM 372 CB VAL A 29 -2.379 0.196 -1.018 1.00 75.00 C ATOM 373 CG1 VAL A 29 -2.464 -0.085 -2.510 1.00 71.45 C ATOM 374 CG2 VAL A 29 -3.632 -0.289 -0.304 1.00 11.11 C ATOM 0 H VAL A 29 -0.590 0.604 1.310 1.00 14.22 H new ATOM 0 HA VAL A 29 -1.175 -1.539 -0.578 1.00 13.14 H new ATOM 0 HB VAL A 29 -2.304 1.275 -0.879 1.00 75.00 H new ATOM 0 HG11 VAL A 29 -3.356 0.389 -2.919 1.00 71.45 H new ATOM 0 HG12 VAL A 29 -1.580 0.316 -3.007 1.00 71.45 H new ATOM 0 HG13 VAL A 29 -2.516 -1.161 -2.675 1.00 71.45 H new ATOM 0 HG21 VAL A 29 -4.509 0.187 -0.744 1.00 11.11 H new ATOM 0 HG22 VAL A 29 -3.715 -1.371 -0.409 1.00 11.11 H new ATOM 0 HG23 VAL A 29 -3.571 -0.031 0.753 1.00 11.11 H new