USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 Set 1.1: A 18 THR OG1 : rot 140:sc= 0.976 USER MOD Set 1.2: A 23 THR OG1 : rot 28:sc= 1.14 USER MOD Single : A 1 CYS N :NH3+ 160:sc= 1.08 (180deg=0.39) USER MOD Single : A 4 THR OG1 : rot 43:sc= 0.0984 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.764 K(o=0.76,f=0) USER MOD Single : A 12 THR OG1 : rot -70:sc= 1.17 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.914 1.479 4.854 1.00 0.00 N ATOM 2 CA CYS A 1 2.075 2.564 4.357 1.00 0.00 C ATOM 3 C CYS A 1 0.752 2.602 5.115 1.00 0.00 C ATOM 4 O CYS A 1 0.247 3.670 5.456 1.00 0.00 O ATOM 5 CB CYS A 1 1.832 2.373 2.861 1.00 0.00 C ATOM 6 SG CYS A 1 3.217 1.542 2.012 1.00 0.00 S ATOM 0 H3 CYS A 1 3.634 1.243 4.142 1.00 0.00 H new ATOM 0 HA CYS A 1 2.584 3.515 4.517 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.923 1.789 2.718 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.662 3.346 2.399 1.00 0.00 H new ATOM 11 N GLY A 2 0.206 1.420 5.385 1.00 0.00 N ATOM 12 CA GLY A 2 -1.044 1.312 6.117 1.00 0.00 C ATOM 13 C GLY A 2 -2.268 1.604 5.270 1.00 0.00 C ATOM 14 O GLY A 2 -3.319 0.993 5.461 1.00 0.00 O ATOM 0 H GLY A 2 0.612 0.527 5.107 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.129 0.307 6.529 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.023 2.002 6.961 1.00 0.00 H new ATOM 18 N GLU A 3 -2.137 2.551 4.352 1.00 0.00 N ATOM 19 CA GLU A 3 -3.240 2.945 3.488 1.00 0.00 C ATOM 20 C GLU A 3 -3.743 1.777 2.640 1.00 0.00 C ATOM 21 O GLU A 3 -2.962 0.974 2.113 1.00 0.00 O ATOM 22 CB GLU A 3 -2.831 4.106 2.580 1.00 0.00 C ATOM 23 CG GLU A 3 -1.749 3.751 1.573 1.00 0.00 C ATOM 24 CD GLU A 3 -1.606 4.797 0.491 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.623 5.138 -0.144 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.479 5.272 0.262 1.00 0.00 O ATOM 0 H GLU A 3 -1.271 3.064 4.186 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.054 3.268 4.137 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.711 4.461 2.043 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.480 4.932 3.199 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.797 3.635 2.091 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.982 2.789 1.117 1.00 0.00 H new ATOM 33 N THR A 4 -5.055 1.697 2.511 1.00 0.00 N ATOM 34 CA THR A 4 -5.688 0.659 1.730 1.00 0.00 C ATOM 35 C THR A 4 -5.883 1.134 0.290 1.00 0.00 C ATOM 36 O THR A 4 -6.578 2.118 0.038 1.00 0.00 O ATOM 37 CB THR A 4 -7.041 0.270 2.358 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.769 1.452 2.721 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.837 -0.596 3.592 1.00 0.00 C ATOM 0 H THR A 4 -5.707 2.350 2.945 1.00 0.00 H new ATOM 0 HA THR A 4 -5.045 -0.221 1.723 1.00 0.00 H new ATOM 0 HB THR A 4 -7.607 -0.299 1.621 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.701 2.112 2.000 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.806 -0.857 4.017 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.305 -1.506 3.314 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.253 -0.046 4.330 1.00 0.00 H new ATOM 47 N CYS A 5 -5.258 0.449 -0.657 1.00 0.00 N ATOM 48 CA CYS A 5 -5.362 0.834 -2.057 1.00 0.00 C ATOM 49 C CYS A 5 -6.555 0.165 -2.732 1.00 0.00 C ATOM 50 O CYS A 5 -6.405 -0.552 -3.719 1.00 0.00 O ATOM 51 CB CYS A 5 -4.064 0.513 -2.808 1.00 0.00 C ATOM 52 SG CYS A 5 -3.581 -1.245 -2.778 1.00 0.00 S ATOM 0 H CYS A 5 -4.677 -0.371 -0.483 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.522 1.912 -2.092 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.173 0.828 -3.846 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.256 1.105 -2.379 1.00 0.00 H new ATOM 57 N PHE A 6 -7.748 0.416 -2.201 1.00 0.00 N ATOM 58 CA PHE A 6 -8.972 -0.151 -2.762 1.00 0.00 C ATOM 59 C PHE A 6 -9.127 0.252 -4.225 1.00 0.00 C ATOM 60 O PHE A 6 -9.592 -0.530 -5.051 1.00 0.00 O ATOM 61 CB PHE A 6 -10.202 0.296 -1.966 1.00 0.00 C ATOM 62 CG PHE A 6 -10.479 -0.540 -0.747 1.00 0.00 C ATOM 63 CD1 PHE A 6 -9.481 -0.815 0.173 1.00 0.00 C ATOM 64 CD2 PHE A 6 -11.748 -1.052 -0.524 1.00 0.00 C ATOM 65 CE1 PHE A 6 -9.742 -1.585 1.291 1.00 0.00 C ATOM 66 CE2 PHE A 6 -12.014 -1.822 0.591 1.00 0.00 C ATOM 67 CZ PHE A 6 -11.010 -2.089 1.500 1.00 0.00 C ATOM 0 H PHE A 6 -7.894 1.008 -1.383 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.895 -1.236 -2.698 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.066 1.333 -1.659 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -11.074 0.268 -2.619 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.487 -0.423 0.015 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.538 -0.846 -1.231 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.954 -1.792 2.000 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.007 -2.215 0.752 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.216 -2.691 2.373 1.00 0.00 H new ATOM 77 N GLY A 7 -8.722 1.478 -4.538 1.00 0.00 N ATOM 78 CA GLY A 7 -8.813 1.963 -5.902 1.00 0.00 C ATOM 79 C GLY A 7 -7.563 1.670 -6.711 1.00 0.00 C ATOM 80 O GLY A 7 -7.335 2.286 -7.751 1.00 0.00 O ATOM 0 H GLY A 7 -8.332 2.144 -3.871 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.673 1.504 -6.390 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.990 3.039 -5.890 1.00 0.00 H new ATOM 84 N GLY A 8 -6.751 0.726 -6.238 1.00 0.00 N ATOM 85 CA GLY A 8 -5.529 0.357 -6.939 1.00 0.00 C ATOM 86 C GLY A 8 -4.403 1.370 -6.785 1.00 0.00 C ATOM 87 O GLY A 8 -3.228 1.011 -6.826 1.00 0.00 O ATOM 0 H GLY A 8 -6.919 0.207 -5.376 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.188 -0.610 -6.571 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.752 0.234 -7.999 1.00 0.00 H new ATOM 91 N THR A 9 -4.755 2.635 -6.628 1.00 0.00 N ATOM 92 CA THR A 9 -3.767 3.693 -6.491 1.00 0.00 C ATOM 93 C THR A 9 -3.378 3.901 -5.028 1.00 0.00 C ATOM 94 O THR A 9 -4.176 3.656 -4.121 1.00 0.00 O ATOM 95 CB THR A 9 -4.309 5.014 -7.064 1.00 0.00 C ATOM 96 OG1 THR A 9 -5.093 4.745 -8.234 1.00 0.00 O ATOM 97 CG2 THR A 9 -3.174 5.962 -7.426 1.00 0.00 C ATOM 0 H THR A 9 -5.723 2.956 -6.592 1.00 0.00 H new ATOM 0 HA THR A 9 -2.882 3.389 -7.050 1.00 0.00 H new ATOM 0 HB THR A 9 -4.926 5.488 -6.301 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.439 5.587 -8.597 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.587 6.887 -7.828 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.587 6.184 -6.535 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.534 5.495 -8.174 1.00 0.00 H new ATOM 105 N CYS A 10 -2.154 4.361 -4.815 1.00 0.00 N ATOM 106 CA CYS A 10 -1.642 4.625 -3.477 1.00 0.00 C ATOM 107 C CYS A 10 -1.304 6.105 -3.340 1.00 0.00 C ATOM 108 O CYS A 10 -0.955 6.763 -4.322 1.00 0.00 O ATOM 109 CB CYS A 10 -0.409 3.768 -3.186 1.00 0.00 C ATOM 110 SG CYS A 10 -0.714 1.970 -3.272 1.00 0.00 S ATOM 0 H CYS A 10 -1.489 4.562 -5.562 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.412 4.364 -2.751 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.376 4.027 -3.896 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.034 4.015 -2.193 1.00 0.00 H new ATOM 115 N ASN A 11 -1.438 6.622 -2.130 1.00 0.00 N ATOM 116 CA ASN A 11 -1.180 8.028 -1.847 1.00 0.00 C ATOM 117 C ASN A 11 0.281 8.270 -1.483 1.00 0.00 C ATOM 118 O ASN A 11 0.796 9.376 -1.656 1.00 0.00 O ATOM 119 CB ASN A 11 -2.078 8.495 -0.701 1.00 0.00 C ATOM 120 CG ASN A 11 -3.551 8.460 -1.064 1.00 0.00 C ATOM 121 OD1 ASN A 11 -4.063 9.359 -1.729 1.00 0.00 O ATOM 122 ND2 ASN A 11 -4.234 7.400 -0.657 1.00 0.00 N ATOM 0 H ASN A 11 -1.728 6.081 -1.315 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.400 8.597 -2.750 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.907 7.863 0.171 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.801 9.510 -0.418 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.222 7.308 -0.894 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.772 6.676 -0.107 1.00 0.00 H new ATOM 129 N THR A 12 0.944 7.250 -0.961 1.00 0.00 N ATOM 130 CA THR A 12 2.334 7.390 -0.559 1.00 0.00 C ATOM 131 C THR A 12 3.288 6.775 -1.585 1.00 0.00 C ATOM 132 O THR A 12 3.132 5.623 -1.998 1.00 0.00 O ATOM 133 CB THR A 12 2.583 6.763 0.831 1.00 0.00 C ATOM 134 OG1 THR A 12 2.012 5.450 0.903 1.00 0.00 O ATOM 135 CG2 THR A 12 1.995 7.635 1.929 1.00 0.00 C ATOM 0 H THR A 12 0.546 6.324 -0.807 1.00 0.00 H new ATOM 0 HA THR A 12 2.537 8.459 -0.503 1.00 0.00 H new ATOM 0 HB THR A 12 3.661 6.691 0.976 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.034 5.518 0.913 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.182 7.174 2.899 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.460 8.620 1.900 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.920 7.737 1.777 1.00 0.00 H new ATOM 143 N PRO A 13 4.294 7.559 -2.014 1.00 0.00 N ATOM 144 CA PRO A 13 5.291 7.122 -2.995 1.00 0.00 C ATOM 145 C PRO A 13 6.175 6.002 -2.457 1.00 0.00 C ATOM 146 O PRO A 13 6.549 5.999 -1.283 1.00 0.00 O ATOM 147 CB PRO A 13 6.129 8.382 -3.261 1.00 0.00 C ATOM 148 CG PRO A 13 5.329 9.514 -2.710 1.00 0.00 C ATOM 149 CD PRO A 13 4.534 8.940 -1.575 1.00 0.00 C ATOM 0 HA PRO A 13 4.821 6.717 -3.891 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.103 8.316 -2.775 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.313 8.513 -4.327 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.978 10.319 -2.365 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.674 9.937 -3.472 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.086 8.976 -0.636 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.602 9.483 -1.418 1.00 0.00 H new ATOM 157 N GLY A 14 6.499 5.047 -3.317 1.00 0.00 N ATOM 158 CA GLY A 14 7.323 3.930 -2.907 1.00 0.00 C ATOM 159 C GLY A 14 6.484 2.728 -2.535 1.00 0.00 C ATOM 160 O GLY A 14 6.964 1.596 -2.530 1.00 0.00 O ATOM 0 H GLY A 14 6.205 5.027 -4.293 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.004 3.663 -3.715 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.938 4.223 -2.056 1.00 0.00 H new ATOM 164 N CYS A 15 5.225 2.980 -2.228 1.00 0.00 N ATOM 165 CA CYS A 15 4.305 1.926 -1.859 1.00 0.00 C ATOM 166 C CYS A 15 3.634 1.349 -3.102 1.00 0.00 C ATOM 167 O CYS A 15 3.209 2.084 -3.995 1.00 0.00 O ATOM 168 CB CYS A 15 3.262 2.467 -0.877 1.00 0.00 C ATOM 169 SG CYS A 15 3.948 2.947 0.742 1.00 0.00 S ATOM 0 H CYS A 15 4.816 3.914 -2.228 1.00 0.00 H new ATOM 0 HA CYS A 15 4.858 1.124 -1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.772 3.332 -1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.494 1.709 -0.724 1.00 0.00 H new ATOM 174 N SER A 16 3.549 0.030 -3.150 1.00 0.00 N ATOM 175 CA SER A 16 2.938 -0.674 -4.261 1.00 0.00 C ATOM 176 C SER A 16 1.625 -1.283 -3.800 1.00 0.00 C ATOM 177 O SER A 16 1.542 -1.824 -2.697 1.00 0.00 O ATOM 178 CB SER A 16 3.883 -1.760 -4.773 1.00 0.00 C ATOM 179 OG SER A 16 5.170 -1.225 -5.029 1.00 0.00 O ATOM 0 H SER A 16 3.904 -0.583 -2.416 1.00 0.00 H new ATOM 0 HA SER A 16 2.743 0.022 -5.077 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.957 -2.561 -4.038 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.479 -2.200 -5.685 1.00 0.00 H new ATOM 0 HG SER A 16 5.761 -1.936 -5.354 1.00 0.00 H new ATOM 185 N CYS A 17 0.594 -1.168 -4.617 1.00 0.00 N ATOM 186 CA CYS A 17 -0.708 -1.690 -4.245 1.00 0.00 C ATOM 187 C CYS A 17 -0.708 -3.209 -4.146 1.00 0.00 C ATOM 188 O CYS A 17 -0.323 -3.916 -5.077 1.00 0.00 O ATOM 189 CB CYS A 17 -1.784 -1.241 -5.231 1.00 0.00 C ATOM 190 SG CYS A 17 -3.470 -1.742 -4.745 1.00 0.00 S ATOM 0 H CYS A 17 0.631 -0.722 -5.534 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.935 -1.285 -3.259 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.749 -0.156 -5.326 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.560 -1.654 -6.214 1.00 0.00 H new ATOM 195 N THR A 18 -1.174 -3.687 -3.012 1.00 0.00 N ATOM 196 CA THR A 18 -1.291 -5.101 -2.733 1.00 0.00 C ATOM 197 C THR A 18 -2.685 -5.318 -2.171 1.00 0.00 C ATOM 198 O THR A 18 -2.850 -5.628 -0.990 1.00 0.00 O ATOM 199 CB THR A 18 -0.227 -5.569 -1.720 1.00 0.00 C ATOM 200 OG1 THR A 18 1.040 -4.987 -2.052 1.00 0.00 O ATOM 201 CG2 THR A 18 -0.102 -7.087 -1.718 1.00 0.00 C ATOM 0 H THR A 18 -1.488 -3.092 -2.245 1.00 0.00 H new ATOM 0 HA THR A 18 -1.131 -5.680 -3.642 1.00 0.00 H new ATOM 0 HB THR A 18 -0.536 -5.247 -0.726 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.500 -4.714 -1.231 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.655 -7.389 -0.994 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.060 -7.531 -1.447 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.188 -7.429 -2.711 1.00 0.00 H new ATOM 209 N TRP A 19 -3.673 -5.054 -3.035 1.00 0.00 N ATOM 210 CA TRP A 19 -5.099 -5.120 -2.702 1.00 0.00 C ATOM 211 C TRP A 19 -5.403 -6.101 -1.571 1.00 0.00 C ATOM 212 O TRP A 19 -5.005 -7.266 -1.617 1.00 0.00 O ATOM 213 CB TRP A 19 -5.914 -5.493 -3.944 1.00 0.00 C ATOM 214 CG TRP A 19 -7.196 -4.726 -4.056 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.415 -3.599 -4.796 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.427 -5.008 -3.382 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.712 -3.176 -4.635 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.353 -4.022 -3.769 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.837 -6.004 -2.493 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.662 -4.003 -3.295 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -10.133 -5.982 -2.019 1.00 0.00 C ATOM 222 CH2 TRP A 19 -11.034 -4.989 -2.421 1.00 0.00 C ATOM 0 H TRP A 19 -3.499 -4.784 -4.003 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.384 -4.128 -2.351 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.311 -5.314 -4.834 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.136 -6.560 -3.919 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.677 -3.112 -5.416 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.130 -2.363 -5.087 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -8.152 -6.778 -2.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.359 -3.238 -3.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.458 -6.744 -1.326 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.042 -5.001 -2.034 1.00 0.00 H new ATOM 233 N PRO A 20 -6.103 -5.628 -0.527 1.00 0.00 N ATOM 234 CA PRO A 20 -6.595 -4.254 -0.436 1.00 0.00 C ATOM 235 C PRO A 20 -5.702 -3.312 0.379 1.00 0.00 C ATOM 236 O PRO A 20 -6.209 -2.387 1.008 1.00 0.00 O ATOM 237 CB PRO A 20 -7.915 -4.466 0.299 1.00 0.00 C ATOM 238 CG PRO A 20 -7.658 -5.616 1.227 1.00 0.00 C ATOM 239 CD PRO A 20 -6.500 -6.405 0.654 1.00 0.00 C ATOM 0 HA PRO A 20 -6.650 -3.777 -1.414 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.209 -3.572 0.849 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.723 -4.692 -0.397 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.420 -5.256 2.228 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.545 -6.244 1.316 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.682 -6.493 1.369 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.799 -7.418 0.385 1.00 0.00 H new ATOM 247 N ILE A 21 -4.391 -3.531 0.384 1.00 0.00 N ATOM 248 CA ILE A 21 -3.495 -2.679 1.154 1.00 0.00 C ATOM 249 C ILE A 21 -2.212 -2.374 0.385 1.00 0.00 C ATOM 250 O ILE A 21 -1.665 -3.225 -0.300 1.00 0.00 O ATOM 251 CB ILE A 21 -3.130 -3.325 2.515 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.388 -4.651 2.305 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.384 -3.547 3.355 1.00 0.00 C ATOM 254 CD1 ILE A 21 -1.895 -5.287 3.588 1.00 0.00 C ATOM 0 H ILE A 21 -3.931 -4.282 -0.130 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.031 -1.747 1.333 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.470 -2.642 3.049 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.051 -5.350 1.795 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.537 -4.480 1.645 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.109 -4.001 4.307 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.874 -2.590 3.538 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.067 -4.208 2.822 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.381 -6.220 3.357 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.206 -4.608 4.090 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.743 -5.492 4.242 1.00 0.00 H new ATOM 266 N CYS A 22 -1.735 -1.153 0.505 1.00 0.00 N ATOM 267 CA CYS A 22 -0.510 -0.753 -0.173 1.00 0.00 C ATOM 268 C CYS A 22 0.691 -1.111 0.687 1.00 0.00 C ATOM 269 O CYS A 22 0.630 -1.060 1.919 1.00 0.00 O ATOM 270 CB CYS A 22 -0.522 0.735 -0.493 1.00 0.00 C ATOM 271 SG CYS A 22 0.552 1.197 -1.886 1.00 0.00 S ATOM 0 H CYS A 22 -2.172 -0.419 1.063 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.442 -1.291 -1.118 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.544 1.040 -0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.211 1.290 0.392 1.00 0.00 H new ATOM 276 N THR A 23 1.764 -1.502 0.033 1.00 0.00 N ATOM 277 CA THR A 23 2.978 -1.913 0.724 1.00 0.00 C ATOM 278 C THR A 23 4.231 -1.348 0.063 1.00 0.00 C ATOM 279 O THR A 23 4.445 -1.522 -1.133 1.00 0.00 O ATOM 280 CB THR A 23 3.104 -3.453 0.741 1.00 0.00 C ATOM 281 OG1 THR A 23 3.074 -3.965 -0.598 1.00 0.00 O ATOM 282 CG2 THR A 23 1.992 -4.097 1.557 1.00 0.00 C ATOM 0 H THR A 23 1.825 -1.546 -0.984 1.00 0.00 H new ATOM 0 HA THR A 23 2.900 -1.524 1.739 1.00 0.00 H new ATOM 0 HB THR A 23 4.057 -3.701 1.209 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.425 -3.289 -1.215 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.113 -5.180 1.546 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.039 -3.737 2.585 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.026 -3.836 1.125 1.00 0.00 H new ATOM 290 N ARG A 24 5.085 -0.706 0.847 1.00 0.00 N ATOM 291 CA ARG A 24 6.322 -0.177 0.320 1.00 0.00 C ATOM 292 C ARG A 24 7.395 -1.243 0.458 1.00 0.00 C ATOM 293 O ARG A 24 7.600 -1.776 1.550 1.00 0.00 O ATOM 294 CB ARG A 24 6.731 1.111 1.039 1.00 0.00 C ATOM 295 CG ARG A 24 7.088 0.938 2.509 1.00 0.00 C ATOM 296 CD ARG A 24 7.882 2.132 3.029 1.00 0.00 C ATOM 297 NE ARG A 24 8.974 2.506 2.120 1.00 0.00 N ATOM 298 CZ ARG A 24 9.986 1.698 1.775 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.145 0.518 2.360 1.00 0.00 N ATOM 300 NH2 ARG A 24 10.861 2.080 0.854 1.00 0.00 N ATOM 0 H ARG A 24 4.940 -0.542 1.843 1.00 0.00 H new ATOM 0 HA ARG A 24 6.189 0.080 -0.731 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.587 1.543 0.521 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.915 1.829 0.960 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.177 0.821 3.096 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.671 0.026 2.639 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.213 2.982 3.161 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.293 1.894 4.010 1.00 0.00 H new ATOM 0 HE ARG A 24 8.961 3.446 1.724 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.492 0.215 3.083 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.920 -0.086 2.087 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.765 2.991 0.406 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.630 1.462 0.594 1.00 0.00 H new ATOM 314 N ASP A 25 8.046 -1.577 -0.650 1.00 0.00 N ATOM 315 CA ASP A 25 9.082 -2.615 -0.667 1.00 0.00 C ATOM 316 C ASP A 25 8.499 -3.944 -0.185 1.00 0.00 C ATOM 317 O ASP A 25 9.205 -4.784 0.373 1.00 0.00 O ATOM 318 CB ASP A 25 10.282 -2.224 0.213 1.00 0.00 C ATOM 319 CG ASP A 25 10.979 -0.953 -0.241 1.00 0.00 C ATOM 320 OD1 ASP A 25 10.622 -0.416 -1.308 1.00 0.00 O ATOM 321 OD2 ASP A 25 11.875 -0.474 0.493 1.00 0.00 O ATOM 0 H ASP A 25 7.876 -1.143 -1.557 1.00 0.00 H new ATOM 0 HA ASP A 25 9.433 -2.721 -1.693 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.942 -2.095 1.241 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.002 -3.042 0.216 1.00 0.00 H new ATOM 326 N GLY A 26 7.194 -4.120 -0.398 1.00 0.00 N ATOM 327 CA GLY A 26 6.519 -5.334 0.022 1.00 0.00 C ATOM 328 C GLY A 26 6.194 -5.336 1.506 1.00 0.00 C ATOM 329 O GLY A 26 5.808 -6.362 2.064 1.00 0.00 O ATOM 0 H GLY A 26 6.592 -3.437 -0.857 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.597 -5.449 -0.549 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.147 -6.194 -0.210 1.00 0.00 H new ATOM 333 N LEU A 27 6.345 -4.184 2.148 1.00 0.00 N ATOM 334 CA LEU A 27 6.065 -4.061 3.571 1.00 0.00 C ATOM 335 C LEU A 27 4.868 -3.145 3.810 1.00 0.00 C ATOM 336 O LEU A 27 4.824 -2.017 3.306 1.00 0.00 O ATOM 337 CB LEU A 27 7.293 -3.521 4.309 1.00 0.00 C ATOM 338 CG LEU A 27 8.549 -4.389 4.210 1.00 0.00 C ATOM 339 CD1 LEU A 27 9.721 -3.708 4.900 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.301 -5.763 4.813 1.00 0.00 C ATOM 0 H LEU A 27 6.660 -3.321 1.704 1.00 0.00 H new ATOM 0 HA LEU A 27 5.825 -5.052 3.958 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.524 -2.530 3.919 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.039 -3.397 5.362 1.00 0.00 H new ATOM 0 HG LEU A 27 8.795 -4.518 3.156 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.606 -4.339 4.820 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.916 -2.747 4.423 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.482 -3.549 5.952 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.206 -6.365 4.732 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.029 -5.656 5.863 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.490 -6.255 4.276 1.00 0.00 H new ATOM 352 N PRO A 28 3.876 -3.621 4.581 1.00 0.00 N ATOM 353 CA PRO A 28 2.659 -2.862 4.898 1.00 0.00 C ATOM 354 C PRO A 28 2.911 -1.735 5.897 1.00 0.00 C ATOM 355 O PRO A 28 2.248 -1.640 6.926 1.00 0.00 O ATOM 356 CB PRO A 28 1.713 -3.914 5.505 1.00 0.00 C ATOM 357 CG PRO A 28 2.384 -5.234 5.304 1.00 0.00 C ATOM 358 CD PRO A 28 3.852 -4.947 5.204 1.00 0.00 C ATOM 0 HA PRO A 28 2.256 -2.371 4.012 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.542 -3.720 6.564 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.739 -3.892 5.015 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.175 -5.907 6.135 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.020 -5.722 4.400 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.332 -4.944 6.183 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.370 -5.690 4.597 1.00 0.00 H new ATOM 366 N VAL A 29 3.874 -0.884 5.581 1.00 0.00 N ATOM 367 CA VAL A 29 4.225 0.237 6.439 1.00 0.00 C ATOM 368 C VAL A 29 3.368 1.448 6.095 1.00 0.00 C ATOM 369 O VAL A 29 3.128 2.320 6.926 1.00 0.00 O ATOM 370 CB VAL A 29 5.723 0.601 6.308 1.00 0.00 C ATOM 371 CG1 VAL A 29 6.114 1.686 7.301 1.00 0.00 C ATOM 372 CG2 VAL A 29 6.592 -0.633 6.497 1.00 0.00 C ATOM 0 H VAL A 29 4.431 -0.949 4.729 1.00 0.00 H new ATOM 0 HA VAL A 29 4.037 -0.061 7.471 1.00 0.00 H new ATOM 0 HB VAL A 29 5.886 0.990 5.303 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.172 1.921 7.185 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.521 2.581 7.114 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.929 1.334 8.316 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.642 -0.357 6.401 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.416 -1.054 7.487 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.341 -1.374 5.738 1.00 0.00 H new