USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 397 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 Set 1.1: A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 26 TYR OH : rot 150:sc= 0 USER MOD Set 2.1: A 5 THR OG1 : rot 171:sc= 1.16 USER MOD Set 2.2: A 10 SER OG : rot -89:sc= 1.23 USER MOD Single : A 1 SER N :NH3+ 157:sc= 0.0267 (180deg=0) USER MOD Single : A 1 SER OG : rot 120:sc= 0.027 USER MOD Single : A 3 MET CE :methyl -134:sc= 0 (180deg=-0.856) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.175 F(o=-4.3!,f=-0.18) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.278 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 160:sc= 0.0502 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -150:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.554 K(o=-0.55,f=-5.8!) USER MOD Single : A 47 TYR OH : rot -179:sc= 1.54 USER MOD Single : A 52 LYS NZ :NH3+ 158:sc= -0.127 (180deg=-0.505) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=-0.023) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.605 6.566 4.707 1.00 0.00 N ATOM 2 CA SER A 1 12.239 6.025 4.870 1.00 0.00 C ATOM 3 C SER A 1 12.286 4.609 5.426 1.00 0.00 C ATOM 4 O SER A 1 13.061 3.778 4.959 1.00 0.00 O ATOM 5 CB SER A 1 11.546 6.046 3.507 1.00 0.00 C ATOM 6 OG SER A 1 11.565 7.351 2.943 1.00 0.00 O ATOM 0 H1 SER A 1 13.595 7.326 3.997 1.00 0.00 H new ATOM 0 H2 SER A 1 13.939 6.945 5.616 1.00 0.00 H new ATOM 0 H3 SER A 1 14.244 5.808 4.393 1.00 0.00 H new ATOM 0 HA SER A 1 11.681 6.638 5.578 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.042 5.348 2.833 1.00 0.00 H new ATOM 0 HB3 SER A 1 10.515 5.708 3.614 1.00 0.00 H new ATOM 0 HG SER A 1 12.041 7.330 2.087 1.00 0.00 H new ATOM 12 N TRP A 2 11.469 4.343 6.439 1.00 0.00 N ATOM 13 CA TRP A 2 11.445 3.026 7.064 1.00 0.00 C ATOM 14 C TRP A 2 10.723 1.994 6.199 1.00 0.00 C ATOM 15 O TRP A 2 11.170 0.852 6.093 1.00 0.00 O ATOM 16 CB TRP A 2 10.833 3.094 8.474 1.00 0.00 C ATOM 17 CG TRP A 2 9.384 3.509 8.528 1.00 0.00 C ATOM 18 CD1 TRP A 2 8.827 4.654 8.031 1.00 0.00 C ATOM 19 CD2 TRP A 2 8.312 2.784 9.148 1.00 0.00 C ATOM 20 NE1 TRP A 2 7.476 4.674 8.284 1.00 0.00 N ATOM 21 CE2 TRP A 2 7.136 3.540 8.972 1.00 0.00 C ATOM 22 CE3 TRP A 2 8.234 1.568 9.828 1.00 0.00 C ATOM 23 CZ2 TRP A 2 5.899 3.118 9.449 1.00 0.00 C ATOM 24 CZ3 TRP A 2 7.001 1.150 10.306 1.00 0.00 C ATOM 25 CH2 TRP A 2 5.849 1.924 10.115 1.00 0.00 C ATOM 0 H TRP A 2 10.819 5.017 6.843 1.00 0.00 H new ATOM 0 HA TRP A 2 12.480 2.696 7.159 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.931 2.115 8.942 1.00 0.00 H new ATOM 0 HB3 TRP A 2 11.417 3.793 9.072 1.00 0.00 H new ATOM 0 HD1 TRP A 2 9.370 5.431 7.514 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.831 5.414 8.005 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.117 0.964 9.979 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.010 3.712 9.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 6.928 0.211 10.835 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.904 1.572 10.501 1.00 0.00 H new ATOM 36 N MET A 3 9.620 2.380 5.575 1.00 0.00 N ATOM 37 CA MET A 3 8.886 1.454 4.732 1.00 0.00 C ATOM 38 C MET A 3 8.831 1.924 3.287 1.00 0.00 C ATOM 39 O MET A 3 8.128 2.881 2.957 1.00 0.00 O ATOM 40 CB MET A 3 7.474 1.240 5.262 1.00 0.00 C ATOM 41 CG MET A 3 7.405 0.320 6.466 1.00 0.00 C ATOM 42 SD MET A 3 5.734 -0.282 6.770 1.00 0.00 S ATOM 43 CE MET A 3 6.048 -1.501 8.041 1.00 0.00 C ATOM 0 H MET A 3 9.219 3.316 5.636 1.00 0.00 H new ATOM 0 HA MET A 3 9.424 0.506 4.757 1.00 0.00 H new ATOM 0 HB2 MET A 3 7.046 2.206 5.530 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.855 0.827 4.465 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.072 -0.528 6.311 1.00 0.00 H new ATOM 0 HG3 MET A 3 7.764 0.851 7.348 1.00 0.00 H new ATOM 0 HE1 MET A 3 5.507 -2.418 7.807 1.00 0.00 H new ATOM 0 HE2 MET A 3 7.116 -1.712 8.087 1.00 0.00 H new ATOM 0 HE3 MET A 3 5.712 -1.117 9.004 1.00 0.00 H new ATOM 53 N SER A 4 9.559 1.223 2.432 1.00 0.00 N ATOM 54 CA SER A 4 9.583 1.530 1.011 1.00 0.00 C ATOM 55 C SER A 4 8.800 0.455 0.257 1.00 0.00 C ATOM 56 O SER A 4 8.436 -0.572 0.837 1.00 0.00 O ATOM 57 CB SER A 4 11.024 1.611 0.503 1.00 0.00 C ATOM 58 OG SER A 4 11.767 2.576 1.232 1.00 0.00 O ATOM 0 H SER A 4 10.145 0.432 2.700 1.00 0.00 H new ATOM 0 HA SER A 4 9.118 2.501 0.840 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.501 0.635 0.594 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.026 1.869 -0.556 1.00 0.00 H new ATOM 0 HG SER A 4 12.685 2.608 0.890 1.00 0.00 H new ATOM 64 N THR A 5 8.510 0.696 -1.013 1.00 0.00 N ATOM 65 CA THR A 5 7.739 -0.245 -1.801 1.00 0.00 C ATOM 66 C THR A 5 8.619 -1.256 -2.540 1.00 0.00 C ATOM 67 O THR A 5 9.796 -1.007 -2.804 1.00 0.00 O ATOM 68 CB THR A 5 6.872 0.542 -2.770 1.00 0.00 C ATOM 69 OG1 THR A 5 7.658 1.437 -3.538 1.00 0.00 O ATOM 70 CG2 THR A 5 5.821 1.365 -2.069 1.00 0.00 C ATOM 0 H THR A 5 8.798 1.535 -1.516 1.00 0.00 H new ATOM 0 HA THR A 5 7.115 -0.835 -1.130 1.00 0.00 H new ATOM 0 HB THR A 5 6.389 -0.202 -3.403 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.110 1.823 -4.253 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.230 1.907 -2.808 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.169 0.708 -1.494 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.303 2.076 -1.398 1.00 0.00 H new ATOM 78 N VAL A 6 8.029 -2.409 -2.860 1.00 0.00 N ATOM 79 CA VAL A 6 8.741 -3.486 -3.566 1.00 0.00 C ATOM 80 C VAL A 6 7.963 -3.919 -4.779 1.00 0.00 C ATOM 81 O VAL A 6 8.269 -4.902 -5.455 1.00 0.00 O ATOM 82 CB VAL A 6 8.912 -4.728 -2.681 1.00 0.00 C ATOM 83 CG1 VAL A 6 10.173 -5.488 -3.040 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.883 -4.362 -1.213 1.00 0.00 C ATOM 0 H VAL A 6 7.056 -2.625 -2.642 1.00 0.00 H new ATOM 0 HA VAL A 6 9.717 -3.085 -3.841 1.00 0.00 H new ATOM 0 HB VAL A 6 8.067 -5.390 -2.870 1.00 0.00 H new ATOM 0 HG11 VAL A 6 10.267 -6.362 -2.396 1.00 0.00 H new ATOM 0 HG12 VAL A 6 10.121 -5.808 -4.081 1.00 0.00 H new ATOM 0 HG13 VAL A 6 11.039 -4.841 -2.902 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.006 -5.262 -0.611 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.693 -3.666 -0.995 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.928 -3.894 -0.974 1.00 0.00 H new ATOM 94 N GLY A 7 6.939 -3.177 -5.001 1.00 0.00 N ATOM 95 CA GLY A 7 6.034 -3.430 -6.084 1.00 0.00 C ATOM 96 C GLY A 7 5.265 -2.192 -6.459 1.00 0.00 C ATOM 97 O GLY A 7 5.702 -1.078 -6.170 1.00 0.00 O ATOM 0 H GLY A 7 6.695 -2.365 -4.434 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.591 -3.790 -6.949 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.339 -4.220 -5.802 1.00 0.00 H new ATOM 101 N GLY A 8 4.104 -2.376 -7.063 1.00 0.00 N ATOM 102 CA GLY A 8 3.281 -1.247 -7.427 1.00 0.00 C ATOM 103 C GLY A 8 3.794 -0.499 -8.629 1.00 0.00 C ATOM 104 O GLY A 8 4.341 -1.089 -9.559 1.00 0.00 O ATOM 0 H GLY A 8 3.717 -3.288 -7.308 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.268 -1.595 -7.629 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.220 -0.563 -6.581 1.00 0.00 H new ATOM 108 N ASN A 9 3.622 0.810 -8.593 1.00 0.00 N ATOM 109 CA ASN A 9 4.076 1.682 -9.667 1.00 0.00 C ATOM 110 C ASN A 9 4.660 2.953 -9.079 1.00 0.00 C ATOM 111 O ASN A 9 4.613 4.020 -9.690 1.00 0.00 O ATOM 112 CB ASN A 9 2.952 2.006 -10.677 1.00 0.00 C ATOM 113 CG ASN A 9 1.690 2.621 -10.090 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.628 2.743 -8.785 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 0.775 2.989 -10.824 1.00 0.00 N flip ATOM 0 H ASN A 9 3.166 1.299 -7.823 1.00 0.00 H new ATOM 0 HA ASN A 9 4.849 1.152 -10.224 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.350 2.688 -11.428 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.678 1.086 -11.194 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.856 2.879 -11.835 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.066 3.404 -10.422 1.00 0.00 H new ATOM 122 N SER A 10 5.200 2.821 -7.877 1.00 0.00 N ATOM 123 CA SER A 10 5.795 3.927 -7.166 1.00 0.00 C ATOM 124 C SER A 10 7.259 4.101 -7.537 1.00 0.00 C ATOM 125 O SER A 10 7.740 5.223 -7.695 1.00 0.00 O ATOM 126 CB SER A 10 5.664 3.670 -5.672 1.00 0.00 C ATOM 127 OG SER A 10 5.789 2.284 -5.388 1.00 0.00 O ATOM 0 H SER A 10 5.235 1.936 -7.370 1.00 0.00 H new ATOM 0 HA SER A 10 5.275 4.845 -7.440 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.431 4.227 -5.134 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.699 4.033 -5.319 1.00 0.00 H new ATOM 0 HG SER A 10 4.906 1.861 -5.427 1.00 0.00 H new ATOM 133 N GLY A 11 7.965 2.986 -7.661 1.00 0.00 N ATOM 134 CA GLY A 11 9.372 3.036 -8.001 1.00 0.00 C ATOM 135 C GLY A 11 10.238 3.277 -6.784 1.00 0.00 C ATOM 136 O GLY A 11 11.173 4.076 -6.826 1.00 0.00 O ATOM 0 H GLY A 11 7.588 2.047 -7.532 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.665 2.099 -8.475 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.541 3.828 -8.730 1.00 0.00 H new ATOM 140 N GLY A 12 9.926 2.583 -5.698 1.00 0.00 N ATOM 141 CA GLY A 12 10.692 2.736 -4.479 1.00 0.00 C ATOM 142 C GLY A 12 10.241 3.925 -3.657 1.00 0.00 C ATOM 143 O GLY A 12 11.055 4.589 -3.016 1.00 0.00 O ATOM 0 H GLY A 12 9.156 1.917 -5.640 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.602 1.829 -3.881 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.747 2.850 -4.728 1.00 0.00 H new ATOM 147 N ALA A 13 8.941 4.193 -3.665 1.00 0.00 N ATOM 148 CA ALA A 13 8.398 5.309 -2.902 1.00 0.00 C ATOM 149 C ALA A 13 7.960 4.846 -1.518 1.00 0.00 C ATOM 150 O ALA A 13 7.546 3.707 -1.342 1.00 0.00 O ATOM 151 CB ALA A 13 7.236 5.954 -3.643 1.00 0.00 C ATOM 0 H ALA A 13 8.248 3.657 -4.187 1.00 0.00 H new ATOM 0 HA ALA A 13 9.183 6.056 -2.784 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.846 6.785 -3.055 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.580 6.323 -4.609 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.448 5.217 -3.796 1.00 0.00 H new ATOM 157 N PRO A 14 8.050 5.727 -0.515 1.00 0.00 N ATOM 158 CA PRO A 14 7.662 5.404 0.857 1.00 0.00 C ATOM 159 C PRO A 14 6.148 5.318 1.027 1.00 0.00 C ATOM 160 O PRO A 14 5.418 6.246 0.674 1.00 0.00 O ATOM 161 CB PRO A 14 8.218 6.573 1.687 1.00 0.00 C ATOM 162 CG PRO A 14 9.045 7.393 0.747 1.00 0.00 C ATOM 163 CD PRO A 14 8.538 7.103 -0.635 1.00 0.00 C ATOM 0 HA PRO A 14 8.047 4.430 1.160 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.410 7.167 2.114 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.820 6.208 2.519 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.956 8.455 0.978 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.101 7.136 0.834 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.744 7.790 -0.928 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.327 7.190 -1.382 1.00 0.00 H new ATOM 171 N CYS A 15 5.681 4.202 1.573 1.00 0.00 N ATOM 172 CA CYS A 15 4.252 4.003 1.796 1.00 0.00 C ATOM 173 C CYS A 15 3.729 5.007 2.823 1.00 0.00 C ATOM 174 O CYS A 15 4.416 5.324 3.794 1.00 0.00 O ATOM 175 CB CYS A 15 3.982 2.573 2.272 1.00 0.00 C ATOM 176 SG CYS A 15 4.390 1.300 1.033 1.00 0.00 S ATOM 0 H CYS A 15 6.268 3.422 1.869 1.00 0.00 H new ATOM 0 HA CYS A 15 3.729 4.163 0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.560 2.385 3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.930 2.482 2.541 1.00 0.00 H new ATOM 181 N VAL A 16 2.520 5.512 2.601 1.00 0.00 N ATOM 182 CA VAL A 16 1.920 6.488 3.505 1.00 0.00 C ATOM 183 C VAL A 16 0.786 5.864 4.315 1.00 0.00 C ATOM 184 O VAL A 16 -0.078 5.184 3.765 1.00 0.00 O ATOM 185 CB VAL A 16 1.373 7.707 2.724 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.807 8.760 3.668 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.454 8.312 1.841 1.00 0.00 C ATOM 0 H VAL A 16 1.936 5.262 1.803 1.00 0.00 H new ATOM 0 HA VAL A 16 2.705 6.820 4.185 1.00 0.00 H new ATOM 0 HB VAL A 16 0.562 7.354 2.087 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.431 9.603 3.089 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.007 8.327 4.250 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.592 9.104 4.342 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.047 9.167 1.302 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.290 8.638 2.460 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.801 7.565 1.127 1.00 0.00 H new ATOM 197 N PHE A 17 0.800 6.096 5.625 1.00 0.00 N ATOM 198 CA PHE A 17 -0.219 5.566 6.509 1.00 0.00 C ATOM 199 C PHE A 17 -0.858 6.691 7.314 1.00 0.00 C ATOM 200 O PHE A 17 -0.175 7.627 7.729 1.00 0.00 O ATOM 201 CB PHE A 17 0.402 4.555 7.460 1.00 0.00 C ATOM 202 CG PHE A 17 0.972 3.350 6.780 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.165 2.486 6.064 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.323 3.094 6.852 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.704 1.380 5.437 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.874 1.993 6.232 1.00 0.00 C ATOM 207 CZ PHE A 17 2.065 1.129 5.514 1.00 0.00 C ATOM 0 H PHE A 17 1.514 6.653 6.095 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.986 5.079 5.906 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.191 5.045 8.030 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.354 4.232 8.175 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.896 2.677 5.994 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.962 3.767 7.404 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.063 0.709 4.885 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.935 1.805 6.306 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.490 0.268 5.019 1.00 0.00 H new ATOM 217 N PRO A 18 -2.174 6.612 7.556 1.00 0.00 N ATOM 218 CA PRO A 18 -3.011 5.519 7.080 1.00 0.00 C ATOM 219 C PRO A 18 -3.499 5.752 5.658 1.00 0.00 C ATOM 220 O PRO A 18 -4.028 6.818 5.342 1.00 0.00 O ATOM 221 CB PRO A 18 -4.196 5.516 8.055 1.00 0.00 C ATOM 222 CG PRO A 18 -4.071 6.761 8.893 1.00 0.00 C ATOM 223 CD PRO A 18 -2.961 7.593 8.307 1.00 0.00 C ATOM 0 HA PRO A 18 -2.468 4.574 7.051 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.142 5.507 7.514 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.179 4.624 8.682 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.008 7.318 8.894 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.852 6.505 9.930 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.346 8.381 7.660 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.368 8.078 9.082 1.00 0.00 H new ATOM 231 N PHE A 19 -3.345 4.751 4.801 1.00 0.00 N ATOM 232 CA PHE A 19 -3.800 4.883 3.428 1.00 0.00 C ATOM 233 C PHE A 19 -5.099 4.137 3.253 1.00 0.00 C ATOM 234 O PHE A 19 -5.227 2.987 3.648 1.00 0.00 O ATOM 235 CB PHE A 19 -2.750 4.398 2.425 1.00 0.00 C ATOM 236 CG PHE A 19 -2.574 2.906 2.340 1.00 0.00 C ATOM 237 CD1 PHE A 19 -3.348 2.149 1.471 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.621 2.264 3.107 1.00 0.00 C ATOM 239 CE1 PHE A 19 -3.173 0.788 1.370 1.00 0.00 C ATOM 240 CE2 PHE A 19 -1.448 0.895 3.014 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.222 0.159 2.142 1.00 0.00 C ATOM 0 H PHE A 19 -2.916 3.854 5.029 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.962 5.941 3.224 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.018 4.771 1.437 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.791 4.845 2.686 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.098 2.635 0.865 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.006 2.836 3.785 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -3.781 0.214 0.686 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.706 0.402 3.625 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.083 -0.909 2.065 1.00 0.00 H new ATOM 251 N THR A 20 -6.071 4.793 2.682 1.00 0.00 N ATOM 252 CA THR A 20 -7.363 4.170 2.495 1.00 0.00 C ATOM 253 C THR A 20 -7.468 3.515 1.125 1.00 0.00 C ATOM 254 O THR A 20 -7.329 4.171 0.092 1.00 0.00 O ATOM 255 CB THR A 20 -8.464 5.221 2.685 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.352 5.837 3.958 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.868 4.673 2.571 1.00 0.00 C ATOM 0 H THR A 20 -6.000 5.751 2.339 1.00 0.00 H new ATOM 0 HA THR A 20 -7.485 3.382 3.238 1.00 0.00 H new ATOM 0 HB THR A 20 -8.311 5.933 1.874 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.061 6.506 4.061 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.586 5.480 2.718 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.009 4.237 1.582 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.022 3.907 3.331 1.00 0.00 H new ATOM 265 N PHE A 21 -7.727 2.216 1.137 1.00 0.00 N ATOM 266 CA PHE A 21 -7.879 1.451 -0.085 1.00 0.00 C ATOM 267 C PHE A 21 -9.297 0.985 -0.213 1.00 0.00 C ATOM 268 O PHE A 21 -9.813 0.329 0.693 1.00 0.00 O ATOM 269 CB PHE A 21 -7.024 0.200 -0.066 1.00 0.00 C ATOM 270 CG PHE A 21 -6.978 -0.568 -1.366 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.380 -0.042 -2.497 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.490 -1.855 -1.436 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.277 -0.783 -3.661 1.00 0.00 C ATOM 274 CE2 PHE A 21 -7.406 -2.590 -2.599 1.00 0.00 C ATOM 275 CZ PHE A 21 -6.789 -2.062 -3.712 1.00 0.00 C ATOM 0 H PHE A 21 -7.837 1.668 1.990 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.583 2.102 -0.908 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.007 0.479 0.209 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.395 -0.463 0.716 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.987 0.964 -2.471 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.962 -2.288 -0.566 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.795 -0.359 -4.530 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.826 -3.584 -2.638 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.707 -2.645 -4.617 1.00 0.00 H new ATOM 285 N LEU A 22 -9.875 1.238 -1.370 1.00 0.00 N ATOM 286 CA LEU A 22 -11.194 0.776 -1.697 1.00 0.00 C ATOM 287 C LEU A 22 -12.189 0.943 -0.541 1.00 0.00 C ATOM 288 O LEU A 22 -13.072 0.106 -0.340 1.00 0.00 O ATOM 289 CB LEU A 22 -11.011 -0.672 -2.097 1.00 0.00 C ATOM 290 CG LEU A 22 -10.511 -0.912 -3.520 1.00 0.00 C ATOM 291 CD1 LEU A 22 -9.297 -0.101 -3.826 1.00 0.00 C ATOM 292 CD2 LEU A 22 -10.279 -2.389 -3.773 1.00 0.00 C ATOM 0 H LEU A 22 -9.430 1.777 -2.113 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.633 1.366 -2.501 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.309 -1.135 -1.403 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -11.965 -1.186 -1.976 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.292 -0.578 -4.203 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.974 -0.301 -4.848 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.531 0.958 -3.720 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.498 -0.367 -3.134 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.923 -2.532 -4.793 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.533 -2.765 -3.073 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -11.213 -2.933 -3.635 1.00 0.00 H new ATOM 304 N GLY A 23 -12.045 2.043 0.204 1.00 0.00 N ATOM 305 CA GLY A 23 -12.942 2.326 1.313 1.00 0.00 C ATOM 306 C GLY A 23 -12.385 2.024 2.704 1.00 0.00 C ATOM 307 O GLY A 23 -12.959 2.479 3.697 1.00 0.00 O ATOM 0 H GLY A 23 -11.319 2.744 0.056 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.220 3.379 1.273 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -13.857 1.749 1.174 1.00 0.00 H new ATOM 311 N ASN A 24 -11.296 1.257 2.822 1.00 0.00 N ATOM 312 CA ASN A 24 -10.769 0.937 4.142 1.00 0.00 C ATOM 313 C ASN A 24 -9.451 1.633 4.427 1.00 0.00 C ATOM 314 O ASN A 24 -8.521 1.572 3.629 1.00 0.00 O ATOM 315 CB ASN A 24 -10.577 -0.561 4.281 1.00 0.00 C ATOM 316 CG ASN A 24 -11.825 -1.346 3.958 1.00 0.00 C ATOM 317 OD1 ASN A 24 -12.812 -1.293 4.689 1.00 0.00 O ATOM 318 ND2 ASN A 24 -11.794 -2.065 2.849 1.00 0.00 N ATOM 0 H ASN A 24 -10.778 0.858 2.039 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.501 1.295 4.866 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.771 -0.882 3.621 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.264 -0.789 5.300 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.612 -2.606 2.569 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.952 -2.079 2.273 1.00 0.00 H new ATOM 325 N LYS A 25 -9.375 2.281 5.578 1.00 0.00 N ATOM 326 CA LYS A 25 -8.189 2.980 6.000 1.00 0.00 C ATOM 327 C LYS A 25 -7.153 1.987 6.511 1.00 0.00 C ATOM 328 O LYS A 25 -7.416 1.241 7.458 1.00 0.00 O ATOM 329 CB LYS A 25 -8.605 3.940 7.091 1.00 0.00 C ATOM 330 CG LYS A 25 -9.868 4.705 6.738 1.00 0.00 C ATOM 331 CD LYS A 25 -10.417 5.490 7.912 1.00 0.00 C ATOM 332 CE LYS A 25 -10.886 4.584 9.043 1.00 0.00 C ATOM 333 NZ LYS A 25 -11.531 5.358 10.142 1.00 0.00 N ATOM 0 H LYS A 25 -10.145 2.332 6.245 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.735 3.524 5.172 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.765 3.387 8.016 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.796 4.646 7.278 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.657 5.388 5.915 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.626 4.006 6.386 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.648 6.166 8.286 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.249 6.108 7.576 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.592 3.851 8.652 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.036 4.029 9.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.837 4.706 10.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.850 6.040 10.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.357 5.868 9.769 1.00 0.00 H new ATOM 347 N TYR A 26 -5.992 1.952 5.875 1.00 0.00 N ATOM 348 CA TYR A 26 -4.955 1.024 6.261 1.00 0.00 C ATOM 349 C TYR A 26 -3.801 1.731 6.931 1.00 0.00 C ATOM 350 O TYR A 26 -3.084 2.522 6.320 1.00 0.00 O ATOM 351 CB TYR A 26 -4.451 0.249 5.053 1.00 0.00 C ATOM 352 CG TYR A 26 -5.530 -0.517 4.320 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.603 -1.073 4.998 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.453 -0.710 2.953 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.565 -1.796 4.329 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.415 -1.428 2.280 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.467 -1.971 2.973 1.00 0.00 C ATOM 358 OH TYR A 26 -8.427 -2.702 2.312 1.00 0.00 O ATOM 0 H TYR A 26 -5.750 2.557 5.091 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.392 0.328 6.977 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.978 0.944 4.359 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.680 -0.450 5.378 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.686 -0.937 6.066 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.623 -0.290 2.404 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.395 -2.224 4.871 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.342 -1.563 1.211 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.516 -2.371 1.394 1.00 0.00 H new ATOM 368 N GLU A 27 -3.640 1.425 8.193 1.00 0.00 N ATOM 369 CA GLU A 27 -2.593 2.003 9.013 1.00 0.00 C ATOM 370 C GLU A 27 -1.330 1.161 8.951 1.00 0.00 C ATOM 371 O GLU A 27 -0.269 1.560 9.438 1.00 0.00 O ATOM 372 CB GLU A 27 -3.096 2.107 10.437 1.00 0.00 C ATOM 373 CG GLU A 27 -4.462 2.764 10.538 1.00 0.00 C ATOM 374 CD GLU A 27 -5.000 2.778 11.945 1.00 0.00 C ATOM 375 OE1 GLU A 27 -5.144 1.688 12.535 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.289 3.874 12.458 1.00 0.00 O ATOM 0 H GLU A 27 -4.235 0.762 8.690 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.343 2.995 8.638 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.146 1.109 10.873 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.380 2.678 11.029 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.396 3.787 10.169 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.163 2.236 9.891 1.00 0.00 H new ATOM 383 N SER A 28 -1.464 0.004 8.339 1.00 0.00 N ATOM 384 CA SER A 28 -0.382 -0.927 8.164 1.00 0.00 C ATOM 385 C SER A 28 -0.443 -1.463 6.745 1.00 0.00 C ATOM 386 O SER A 28 -1.305 -1.045 5.968 1.00 0.00 O ATOM 387 CB SER A 28 -0.527 -2.063 9.168 1.00 0.00 C ATOM 388 OG SER A 28 -1.877 -2.501 9.251 1.00 0.00 O ATOM 0 H SER A 28 -2.347 -0.317 7.943 1.00 0.00 H new ATOM 0 HA SER A 28 0.578 -0.439 8.330 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.112 -2.896 8.875 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.188 -1.731 10.149 1.00 0.00 H new ATOM 0 HG SER A 28 -1.944 -3.232 9.900 1.00 0.00 H new ATOM 394 N CYS A 29 0.440 -2.385 6.393 1.00 0.00 N ATOM 395 CA CYS A 29 0.408 -2.945 5.056 1.00 0.00 C ATOM 396 C CYS A 29 -0.859 -3.766 4.864 1.00 0.00 C ATOM 397 O CYS A 29 -1.547 -4.113 5.824 1.00 0.00 O ATOM 398 CB CYS A 29 1.632 -3.806 4.778 1.00 0.00 C ATOM 399 SG CYS A 29 3.209 -2.890 4.840 1.00 0.00 S ATOM 0 H CYS A 29 1.171 -2.753 7.001 1.00 0.00 H new ATOM 0 HA CYS A 29 0.415 -2.116 4.349 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.666 -4.618 5.505 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.527 -4.263 3.794 1.00 0.00 H new ATOM 404 N THR A 30 -1.155 -4.072 3.622 1.00 0.00 N ATOM 405 CA THR A 30 -2.340 -4.846 3.291 1.00 0.00 C ATOM 406 C THR A 30 -2.054 -5.762 2.115 1.00 0.00 C ATOM 407 O THR A 30 -1.036 -5.632 1.440 1.00 0.00 O ATOM 408 CB THR A 30 -3.509 -3.916 2.922 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.685 -4.669 2.673 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.227 -3.094 1.681 1.00 0.00 C ATOM 0 H THR A 30 -0.592 -3.798 2.817 1.00 0.00 H new ATOM 0 HA THR A 30 -2.611 -5.438 4.165 1.00 0.00 H new ATOM 0 HB THR A 30 -3.641 -3.248 3.773 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.470 -4.088 2.757 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.084 -2.455 1.465 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.346 -2.475 1.847 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.049 -3.760 0.836 1.00 0.00 H new ATOM 418 N SER A 31 -2.981 -6.652 1.855 1.00 0.00 N ATOM 419 CA SER A 31 -2.879 -7.561 0.738 1.00 0.00 C ATOM 420 C SER A 31 -4.122 -7.385 -0.121 1.00 0.00 C ATOM 421 O SER A 31 -4.482 -8.244 -0.931 1.00 0.00 O ATOM 422 CB SER A 31 -2.729 -8.991 1.251 1.00 0.00 C ATOM 423 OG SER A 31 -3.734 -9.296 2.206 1.00 0.00 O ATOM 0 H SER A 31 -3.828 -6.767 2.412 1.00 0.00 H new ATOM 0 HA SER A 31 -1.999 -7.348 0.131 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.791 -9.689 0.416 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.744 -9.119 1.700 1.00 0.00 H new ATOM 0 HG SER A 31 -3.619 -10.217 2.519 1.00 0.00 H new ATOM 429 N ALA A 32 -4.772 -6.240 0.096 1.00 0.00 N ATOM 430 CA ALA A 32 -5.996 -5.863 -0.603 1.00 0.00 C ATOM 431 C ALA A 32 -5.781 -5.734 -2.096 1.00 0.00 C ATOM 432 O ALA A 32 -4.789 -5.167 -2.542 1.00 0.00 O ATOM 433 CB ALA A 32 -6.520 -4.545 -0.046 1.00 0.00 C ATOM 0 H ALA A 32 -4.457 -5.542 0.770 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.726 -6.656 -0.441 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.434 -4.266 -0.570 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.731 -4.658 1.017 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.770 -3.767 -0.186 1.00 0.00 H new ATOM 439 N GLY A 33 -6.722 -6.265 -2.860 1.00 0.00 N ATOM 440 CA GLY A 33 -6.631 -6.202 -4.302 1.00 0.00 C ATOM 441 C GLY A 33 -5.534 -7.087 -4.860 1.00 0.00 C ATOM 442 O GLY A 33 -5.379 -7.191 -6.076 1.00 0.00 O ATOM 0 H GLY A 33 -7.551 -6.741 -2.505 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.586 -6.498 -4.735 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.450 -5.171 -4.605 1.00 0.00 H new ATOM 446 N ARG A 34 -4.760 -7.723 -3.980 1.00 0.00 N ATOM 447 CA ARG A 34 -3.672 -8.582 -4.419 1.00 0.00 C ATOM 448 C ARG A 34 -3.992 -10.057 -4.228 1.00 0.00 C ATOM 449 O ARG A 34 -5.083 -10.429 -3.800 1.00 0.00 O ATOM 450 CB ARG A 34 -2.380 -8.253 -3.674 1.00 0.00 C ATOM 451 CG ARG A 34 -1.783 -6.906 -4.023 1.00 0.00 C ATOM 452 CD ARG A 34 -0.275 -7.009 -4.133 1.00 0.00 C ATOM 453 NE ARG A 34 0.126 -8.088 -5.041 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.027 -8.037 -6.372 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.521 -6.943 -6.935 1.00 0.00 N ATOM 456 NH2 ARG A 34 0.321 -9.067 -7.134 1.00 0.00 N ATOM 0 H ARG A 34 -4.869 -7.657 -2.968 1.00 0.00 H new ATOM 0 HA ARG A 34 -3.541 -8.392 -5.484 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.575 -8.284 -2.602 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.645 -9.029 -3.887 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.199 -6.550 -4.965 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.049 -6.174 -3.260 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.130 -6.062 -4.490 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.151 -7.186 -3.146 1.00 0.00 H new ATOM 0 HE ARG A 34 0.545 -8.925 -4.637 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.783 -6.145 -6.356 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.639 -6.899 -7.947 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.709 -9.908 -6.708 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.200 -9.017 -8.146 1.00 0.00 H new ATOM 470 N SER A 35 -3.007 -10.890 -4.550 1.00 0.00 N ATOM 471 CA SER A 35 -3.134 -12.333 -4.428 1.00 0.00 C ATOM 472 C SER A 35 -2.868 -12.787 -2.993 1.00 0.00 C ATOM 473 O SER A 35 -2.482 -13.925 -2.775 1.00 0.00 O ATOM 474 CB SER A 35 -2.151 -13.011 -5.377 1.00 0.00 C ATOM 475 OG SER A 35 -2.057 -12.295 -6.602 1.00 0.00 O ATOM 0 H SER A 35 -2.101 -10.581 -4.902 1.00 0.00 H new ATOM 0 HA SER A 35 -4.154 -12.616 -4.690 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.168 -13.070 -4.909 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.473 -14.034 -5.572 1.00 0.00 H new ATOM 0 HG SER A 35 -1.420 -12.745 -7.196 1.00 0.00 H new ATOM 481 N ASP A 36 -3.093 -11.866 -2.050 1.00 0.00 N ATOM 482 CA ASP A 36 -2.939 -12.035 -0.598 1.00 0.00 C ATOM 483 C ASP A 36 -1.503 -12.293 -0.172 1.00 0.00 C ATOM 484 O ASP A 36 -1.113 -11.983 0.958 1.00 0.00 O ATOM 485 CB ASP A 36 -3.864 -13.126 -0.059 1.00 0.00 C ATOM 486 CG ASP A 36 -3.232 -14.500 0.130 1.00 0.00 C ATOM 487 OD1 ASP A 36 -3.258 -15.316 -0.809 1.00 0.00 O ATOM 488 OD2 ASP A 36 -2.733 -14.768 1.240 1.00 0.00 O ATOM 0 H ASP A 36 -3.406 -10.926 -2.293 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.230 -11.081 -0.158 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.263 -12.796 0.900 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.710 -13.227 -0.739 1.00 0.00 H new ATOM 493 N GLY A 37 -0.750 -12.867 -1.069 1.00 0.00 N ATOM 494 CA GLY A 37 0.631 -13.196 -0.807 1.00 0.00 C ATOM 495 C GLY A 37 1.504 -11.976 -0.623 1.00 0.00 C ATOM 496 O GLY A 37 1.863 -11.624 0.500 1.00 0.00 O ATOM 0 H GLY A 37 -1.072 -13.121 -2.003 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.688 -13.815 0.088 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.019 -13.793 -1.632 1.00 0.00 H new ATOM 500 N LYS A 38 1.856 -11.335 -1.729 1.00 0.00 N ATOM 501 CA LYS A 38 2.695 -10.161 -1.692 1.00 0.00 C ATOM 502 C LYS A 38 1.916 -8.976 -1.156 1.00 0.00 C ATOM 503 O LYS A 38 1.126 -8.368 -1.880 1.00 0.00 O ATOM 504 CB LYS A 38 3.215 -9.835 -3.089 1.00 0.00 C ATOM 505 CG LYS A 38 3.934 -10.988 -3.780 1.00 0.00 C ATOM 506 CD LYS A 38 3.011 -12.113 -4.219 1.00 0.00 C ATOM 507 CE LYS A 38 3.793 -13.234 -4.880 1.00 0.00 C ATOM 508 NZ LYS A 38 2.938 -14.421 -5.140 1.00 0.00 N ATOM 0 H LYS A 38 1.567 -11.617 -2.666 1.00 0.00 H new ATOM 0 HA LYS A 38 3.540 -10.365 -1.034 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.377 -9.521 -3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.896 -8.987 -3.021 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.463 -10.603 -4.652 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.687 -11.392 -3.103 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.470 -12.502 -3.356 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.266 -11.726 -4.914 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.216 -12.878 -5.819 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.629 -13.520 -4.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.506 -15.166 -5.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.554 -14.776 -4.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.155 -14.153 -5.769 1.00 0.00 H new ATOM 522 N MET A 39 2.136 -8.644 0.105 1.00 0.00 N ATOM 523 CA MET A 39 1.452 -7.521 0.708 1.00 0.00 C ATOM 524 C MET A 39 2.070 -6.225 0.215 1.00 0.00 C ATOM 525 O MET A 39 3.234 -6.190 -0.179 1.00 0.00 O ATOM 526 CB MET A 39 1.516 -7.608 2.233 1.00 0.00 C ATOM 527 CG MET A 39 0.990 -8.918 2.791 1.00 0.00 C ATOM 528 SD MET A 39 0.945 -8.932 4.591 1.00 0.00 S ATOM 529 CE MET A 39 0.234 -10.547 4.882 1.00 0.00 C ATOM 0 H MET A 39 2.780 -9.135 0.725 1.00 0.00 H new ATOM 0 HA MET A 39 0.402 -7.544 0.416 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.550 -7.476 2.553 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.943 -6.785 2.660 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.013 -9.097 2.404 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.618 -9.737 2.440 1.00 0.00 H new ATOM 0 HE1 MET A 39 0.138 -10.714 5.955 1.00 0.00 H new ATOM 0 HE2 MET A 39 -0.750 -10.600 4.417 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.881 -11.312 4.452 1.00 0.00 H new ATOM 539 N TRP A 40 1.281 -5.168 0.212 1.00 0.00 N ATOM 540 CA TRP A 40 1.737 -3.872 -0.266 1.00 0.00 C ATOM 541 C TRP A 40 1.260 -2.749 0.657 1.00 0.00 C ATOM 542 O TRP A 40 0.797 -2.990 1.775 1.00 0.00 O ATOM 543 CB TRP A 40 1.205 -3.630 -1.686 1.00 0.00 C ATOM 544 CG TRP A 40 -0.294 -3.656 -1.741 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.114 -4.737 -1.591 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.153 -2.527 -1.897 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.423 -4.346 -1.669 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.474 -2.997 -1.850 1.00 0.00 C ATOM 549 CE3 TRP A 40 -0.934 -1.162 -2.079 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.565 -2.150 -1.970 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.021 -0.325 -2.197 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.320 -0.820 -2.140 1.00 0.00 C ATOM 0 H TRP A 40 0.314 -5.180 0.537 1.00 0.00 H new ATOM 0 HA TRP A 40 2.827 -3.873 -0.274 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.564 -2.666 -2.047 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.605 -4.391 -2.357 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.779 -5.752 -1.434 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.231 -4.965 -1.602 1.00 0.00 H new ATOM 0 HE3 TRP A 40 0.071 -0.768 -2.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.575 -2.531 -1.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.862 0.734 -2.336 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.151 -0.137 -2.232 1.00 0.00 H new ATOM 563 N CYS A 41 1.366 -1.527 0.159 1.00 0.00 N ATOM 564 CA CYS A 41 0.948 -0.331 0.874 1.00 0.00 C ATOM 565 C CYS A 41 0.932 0.845 -0.095 1.00 0.00 C ATOM 566 O CYS A 41 1.788 0.940 -0.973 1.00 0.00 O ATOM 567 CB CYS A 41 1.864 -0.045 2.072 1.00 0.00 C ATOM 568 SG CYS A 41 3.627 -0.419 1.796 1.00 0.00 S ATOM 0 H CYS A 41 1.750 -1.335 -0.766 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.055 -0.487 1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.768 1.007 2.341 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.514 -0.625 2.926 1.00 0.00 H new ATOM 573 N ALA A 42 -0.055 1.725 0.032 1.00 0.00 N ATOM 574 CA ALA A 42 -0.155 2.864 -0.867 1.00 0.00 C ATOM 575 C ALA A 42 0.915 3.889 -0.574 1.00 0.00 C ATOM 576 O ALA A 42 1.432 3.965 0.539 1.00 0.00 O ATOM 577 CB ALA A 42 -1.517 3.519 -0.778 1.00 0.00 C ATOM 0 H ALA A 42 -0.788 1.672 0.740 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.013 2.483 -1.878 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.559 4.367 -1.462 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.287 2.796 -1.049 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.688 3.867 0.241 1.00 0.00 H new ATOM 583 N THR A 43 1.230 4.679 -1.576 1.00 0.00 N ATOM 584 CA THR A 43 2.231 5.713 -1.444 1.00 0.00 C ATOM 585 C THR A 43 1.549 7.071 -1.342 1.00 0.00 C ATOM 586 O THR A 43 2.179 8.126 -1.462 1.00 0.00 O ATOM 587 CB THR A 43 3.181 5.628 -2.633 1.00 0.00 C ATOM 588 OG1 THR A 43 2.515 5.954 -3.843 1.00 0.00 O ATOM 589 CG2 THR A 43 3.750 4.238 -2.796 1.00 0.00 C ATOM 0 H THR A 43 0.802 4.623 -2.500 1.00 0.00 H new ATOM 0 HA THR A 43 2.816 5.577 -0.534 1.00 0.00 H new ATOM 0 HB THR A 43 3.983 6.338 -2.431 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.146 5.894 -4.590 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.422 4.218 -3.654 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.301 3.963 -1.897 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.938 3.529 -2.955 1.00 0.00 H new ATOM 597 N THR A 44 0.242 7.009 -1.104 1.00 0.00 N ATOM 598 CA THR A 44 -0.602 8.180 -0.952 1.00 0.00 C ATOM 599 C THR A 44 -1.546 7.956 0.221 1.00 0.00 C ATOM 600 O THR A 44 -2.018 6.837 0.423 1.00 0.00 O ATOM 601 CB THR A 44 -1.410 8.425 -2.234 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.126 7.257 -2.608 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.560 8.841 -3.417 1.00 0.00 C ATOM 0 H THR A 44 -0.264 6.128 -1.011 1.00 0.00 H new ATOM 0 HA THR A 44 0.020 9.055 -0.765 1.00 0.00 H new ATOM 0 HB THR A 44 -2.086 9.245 -1.992 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.230 7.235 -3.582 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.198 8.996 -4.287 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.036 9.767 -3.181 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.167 8.059 -3.636 1.00 0.00 H new ATOM 611 N ALA A 45 -1.817 9.008 0.992 1.00 0.00 N ATOM 612 CA ALA A 45 -2.710 8.897 2.146 1.00 0.00 C ATOM 613 C ALA A 45 -4.065 8.322 1.735 1.00 0.00 C ATOM 614 O ALA A 45 -4.637 7.494 2.434 1.00 0.00 O ATOM 615 CB ALA A 45 -2.881 10.245 2.822 1.00 0.00 C ATOM 0 H ALA A 45 -1.434 9.941 0.841 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.256 8.211 2.861 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.548 10.141 3.677 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.911 10.608 3.161 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.307 10.956 2.114 1.00 0.00 H new ATOM 621 N ASN A 46 -4.566 8.744 0.580 1.00 0.00 N ATOM 622 CA ASN A 46 -5.834 8.237 0.076 1.00 0.00 C ATOM 623 C ASN A 46 -5.604 7.551 -1.261 1.00 0.00 C ATOM 624 O ASN A 46 -5.415 8.207 -2.286 1.00 0.00 O ATOM 625 CB ASN A 46 -6.869 9.357 -0.055 1.00 0.00 C ATOM 626 CG ASN A 46 -8.238 8.830 -0.409 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.477 8.387 -1.527 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.137 8.841 0.561 1.00 0.00 N ATOM 0 H ASN A 46 -4.115 9.433 -0.022 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.232 7.514 0.788 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.925 9.909 0.883 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.544 10.062 -0.820 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.073 8.471 0.393 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.895 9.220 1.477 1.00 0.00 H new ATOM 635 N TYR A 47 -5.596 6.226 -1.236 1.00 0.00 N ATOM 636 CA TYR A 47 -5.360 5.438 -2.439 1.00 0.00 C ATOM 637 C TYR A 47 -6.561 5.485 -3.371 1.00 0.00 C ATOM 638 O TYR A 47 -6.407 5.436 -4.584 1.00 0.00 O ATOM 639 CB TYR A 47 -5.035 3.991 -2.065 1.00 0.00 C ATOM 640 CG TYR A 47 -4.616 3.125 -3.235 1.00 0.00 C ATOM 641 CD1 TYR A 47 -5.548 2.578 -4.109 1.00 0.00 C ATOM 642 CD2 TYR A 47 -3.280 2.858 -3.467 1.00 0.00 C ATOM 643 CE1 TYR A 47 -5.151 1.795 -5.173 1.00 0.00 C ATOM 644 CE2 TYR A 47 -2.883 2.078 -4.525 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.822 1.548 -5.376 1.00 0.00 C ATOM 646 OH TYR A 47 -3.430 0.778 -6.441 1.00 0.00 O ATOM 0 H TYR A 47 -5.751 5.672 -0.394 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.509 5.869 -2.966 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.237 3.990 -1.323 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.910 3.545 -1.592 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.599 2.769 -3.953 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.534 3.271 -2.804 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.888 1.378 -5.844 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.834 1.881 -4.688 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.454 0.685 -6.436 1.00 0.00 H new ATOM 656 N ASP A 48 -7.753 5.572 -2.796 1.00 0.00 N ATOM 657 CA ASP A 48 -8.987 5.622 -3.577 1.00 0.00 C ATOM 658 C ASP A 48 -8.944 6.693 -4.670 1.00 0.00 C ATOM 659 O ASP A 48 -9.613 6.567 -5.695 1.00 0.00 O ATOM 660 CB ASP A 48 -10.173 5.882 -2.654 1.00 0.00 C ATOM 661 CG ASP A 48 -10.726 4.613 -2.051 1.00 0.00 C ATOM 662 OD1 ASP A 48 -11.257 3.779 -2.810 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.643 4.452 -0.818 1.00 0.00 O ATOM 0 H ASP A 48 -7.894 5.610 -1.787 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.097 4.656 -4.069 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.866 6.556 -1.855 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.960 6.388 -3.213 1.00 0.00 H new ATOM 668 N ASP A 49 -8.176 7.750 -4.435 1.00 0.00 N ATOM 669 CA ASP A 49 -8.062 8.853 -5.389 1.00 0.00 C ATOM 670 C ASP A 49 -6.856 8.719 -6.323 1.00 0.00 C ATOM 671 O ASP A 49 -7.010 8.701 -7.545 1.00 0.00 O ATOM 672 CB ASP A 49 -7.962 10.188 -4.645 1.00 0.00 C ATOM 673 CG ASP A 49 -9.307 10.763 -4.264 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.339 10.137 -4.570 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.331 11.854 -3.667 1.00 0.00 O ATOM 0 H ASP A 49 -7.619 7.869 -3.589 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.962 8.818 -6.002 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.365 10.050 -3.743 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.432 10.906 -5.271 1.00 0.00 H new ATOM 680 N ASP A 50 -5.654 8.695 -5.751 1.00 0.00 N ATOM 681 CA ASP A 50 -4.421 8.648 -6.547 1.00 0.00 C ATOM 682 C ASP A 50 -4.028 7.251 -7.028 1.00 0.00 C ATOM 683 O ASP A 50 -3.255 7.136 -7.977 1.00 0.00 O ATOM 684 CB ASP A 50 -3.254 9.267 -5.772 1.00 0.00 C ATOM 685 CG ASP A 50 -3.423 10.753 -5.553 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.612 11.482 -6.548 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.355 11.199 -4.391 1.00 0.00 O ATOM 0 H ASP A 50 -5.504 8.707 -4.742 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.640 9.231 -7.442 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.160 8.770 -4.807 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.326 9.087 -6.315 1.00 0.00 H new ATOM 692 N ARG A 51 -4.553 6.208 -6.392 1.00 0.00 N ATOM 693 CA ARG A 51 -4.263 4.821 -6.761 1.00 0.00 C ATOM 694 C ARG A 51 -2.787 4.543 -7.036 1.00 0.00 C ATOM 695 O ARG A 51 -2.437 3.840 -7.988 1.00 0.00 O ATOM 696 CB ARG A 51 -5.108 4.422 -7.949 1.00 0.00 C ATOM 697 CG ARG A 51 -6.564 4.720 -7.706 1.00 0.00 C ATOM 698 CD ARG A 51 -7.445 3.573 -8.117 1.00 0.00 C ATOM 699 NE ARG A 51 -7.252 3.201 -9.519 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.102 2.437 -10.208 1.00 0.00 C ATOM 701 NH1 ARG A 51 -9.244 2.063 -9.657 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.835 2.083 -11.456 1.00 0.00 N ATOM 0 H ARG A 51 -5.194 6.298 -5.604 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.518 4.212 -5.893 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.768 4.956 -8.836 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.980 3.358 -8.149 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.719 4.937 -6.649 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.849 5.614 -8.260 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -7.236 2.712 -7.483 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.489 3.843 -7.955 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.420 3.546 -9.997 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -9.473 2.358 -8.708 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.896 1.479 -10.181 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -6.972 2.395 -11.901 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.493 1.499 -11.972 1.00 0.00 H new ATOM 716 N LYS A 52 -1.922 5.051 -6.176 1.00 0.00 N ATOM 717 CA LYS A 52 -0.500 4.805 -6.306 1.00 0.00 C ATOM 718 C LYS A 52 -0.069 3.876 -5.189 1.00 0.00 C ATOM 719 O LYS A 52 -0.194 4.199 -4.007 1.00 0.00 O ATOM 720 CB LYS A 52 0.283 6.115 -6.292 1.00 0.00 C ATOM 721 CG LYS A 52 -0.003 6.977 -7.513 1.00 0.00 C ATOM 722 CD LYS A 52 0.553 8.389 -7.376 1.00 0.00 C ATOM 723 CE LYS A 52 2.060 8.429 -7.587 1.00 0.00 C ATOM 724 NZ LYS A 52 2.448 7.981 -8.951 1.00 0.00 N ATOM 0 H LYS A 52 -2.181 5.636 -5.381 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.289 4.329 -7.264 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.034 6.674 -5.390 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.350 5.897 -6.247 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.428 6.505 -8.396 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.080 7.028 -7.673 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.068 9.042 -8.101 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.315 8.779 -6.386 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.421 9.444 -7.423 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.546 7.794 -6.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.388 8.360 -9.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.476 6.942 -8.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.752 8.328 -9.641 1.00 0.00 H new ATOM 738 N TRP A 53 0.360 2.687 -5.573 1.00 0.00 N ATOM 739 CA TRP A 53 0.721 1.662 -4.613 1.00 0.00 C ATOM 740 C TRP A 53 2.112 1.091 -4.831 1.00 0.00 C ATOM 741 O TRP A 53 2.800 1.412 -5.801 1.00 0.00 O ATOM 742 CB TRP A 53 -0.298 0.540 -4.709 1.00 0.00 C ATOM 743 CG TRP A 53 -0.267 -0.198 -6.001 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.584 0.249 -7.251 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.123 -1.534 -6.135 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.400 -0.764 -8.161 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.035 -1.880 -7.491 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.543 -2.461 -5.214 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.360 -3.154 -7.947 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.869 -3.727 -5.650 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.778 -4.068 -7.012 1.00 0.00 C ATOM 0 H TRP A 53 0.467 2.408 -6.548 1.00 0.00 H new ATOM 0 HA TRP A 53 0.726 2.125 -3.626 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.125 -0.165 -3.896 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.295 0.955 -4.564 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.927 1.245 -7.488 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.560 -0.698 -9.166 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.617 -2.203 -4.168 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.286 -3.413 -8.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.199 -4.468 -4.936 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.042 -5.067 -7.327 1.00 0.00 H new ATOM 762 N GLY A 54 2.482 0.216 -3.907 1.00 0.00 N ATOM 763 CA GLY A 54 3.756 -0.469 -3.932 1.00 0.00 C ATOM 764 C GLY A 54 3.786 -1.523 -2.846 1.00 0.00 C ATOM 765 O GLY A 54 3.055 -1.408 -1.880 1.00 0.00 O ATOM 0 H GLY A 54 1.896 -0.038 -3.112 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.913 -0.932 -4.906 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.567 0.244 -3.784 1.00 0.00 H new ATOM 769 N PHE A 55 4.593 -2.565 -3.011 1.00 0.00 N ATOM 770 CA PHE A 55 4.657 -3.655 -2.035 1.00 0.00 C ATOM 771 C PHE A 55 5.175 -3.238 -0.666 1.00 0.00 C ATOM 772 O PHE A 55 5.787 -2.187 -0.498 1.00 0.00 O ATOM 773 CB PHE A 55 5.530 -4.781 -2.563 1.00 0.00 C ATOM 774 CG PHE A 55 4.938 -5.517 -3.722 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.661 -5.223 -4.165 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.657 -6.507 -4.359 1.00 0.00 C ATOM 777 CE1 PHE A 55 3.111 -5.906 -5.232 1.00 0.00 C ATOM 778 CE2 PHE A 55 5.109 -7.197 -5.427 1.00 0.00 C ATOM 779 CZ PHE A 55 3.834 -6.894 -5.863 1.00 0.00 C ATOM 0 H PHE A 55 5.214 -2.681 -3.812 1.00 0.00 H new ATOM 0 HA PHE A 55 3.626 -3.983 -1.900 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.494 -4.370 -2.861 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.721 -5.488 -1.756 1.00 0.00 H new ATOM 0 HD1 PHE A 55 3.088 -4.452 -3.672 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.655 -6.746 -4.022 1.00 0.00 H new ATOM 0 HE1 PHE A 55 2.114 -5.665 -5.571 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.678 -7.972 -5.919 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.405 -7.430 -6.697 1.00 0.00 H new ATOM 789 N CYS A 56 4.936 -4.121 0.298 1.00 0.00 N ATOM 790 CA CYS A 56 5.372 -3.940 1.675 1.00 0.00 C ATOM 791 C CYS A 56 6.766 -4.545 1.821 1.00 0.00 C ATOM 792 O CYS A 56 7.072 -5.541 1.161 1.00 0.00 O ATOM 793 CB CYS A 56 4.385 -4.641 2.631 1.00 0.00 C ATOM 794 SG CYS A 56 4.627 -4.280 4.402 1.00 0.00 S ATOM 0 H CYS A 56 4.428 -4.992 0.142 1.00 0.00 H new ATOM 0 HA CYS A 56 5.401 -2.880 1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.371 -4.354 2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.464 -5.718 2.482 1.00 0.00 H new ATOM 799 N PRO A 57 7.640 -3.951 2.650 1.00 0.00 N ATOM 800 CA PRO A 57 9.015 -4.443 2.845 1.00 0.00 C ATOM 801 C PRO A 57 9.099 -5.797 3.552 1.00 0.00 C ATOM 802 O PRO A 57 8.251 -6.672 3.373 1.00 0.00 O ATOM 803 CB PRO A 57 9.656 -3.350 3.688 1.00 0.00 C ATOM 804 CG PRO A 57 8.513 -2.800 4.440 1.00 0.00 C ATOM 805 CD PRO A 57 7.391 -2.739 3.447 1.00 0.00 C ATOM 0 HA PRO A 57 9.509 -4.623 1.890 1.00 0.00 H new ATOM 0 HB2 PRO A 57 10.422 -3.750 4.353 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.135 -2.591 3.069 1.00 0.00 H new ATOM 0 HG2 PRO A 57 8.256 -3.435 5.288 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.741 -1.812 4.839 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.414 -2.759 3.930 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.428 -1.834 2.841 1.00 0.00 H new ATOM 813 N ASP A 58 10.163 -5.953 4.327 1.00 0.00 N ATOM 814 CA ASP A 58 10.450 -7.176 5.060 1.00 0.00 C ATOM 815 C ASP A 58 9.254 -7.669 5.866 1.00 0.00 C ATOM 816 O ASP A 58 8.899 -7.082 6.888 1.00 0.00 O ATOM 817 CB ASP A 58 11.621 -6.939 6.010 1.00 0.00 C ATOM 818 CG ASP A 58 12.828 -6.330 5.336 1.00 0.00 C ATOM 819 OD1 ASP A 58 12.762 -5.145 4.953 1.00 0.00 O ATOM 820 OD2 ASP A 58 13.852 -7.031 5.209 1.00 0.00 O ATOM 0 H ASP A 58 10.861 -5.222 4.466 1.00 0.00 H new ATOM 0 HA ASP A 58 10.694 -7.941 4.324 1.00 0.00 H new ATOM 0 HB2 ASP A 58 11.296 -6.284 6.818 1.00 0.00 H new ATOM 0 HB3 ASP A 58 11.908 -7.887 6.464 1.00 0.00 H new ATOM 825 N GLN A 59 8.655 -8.765 5.418 1.00 0.00 N ATOM 826 CA GLN A 59 7.522 -9.355 6.118 1.00 0.00 C ATOM 827 C GLN A 59 8.031 -10.347 7.155 1.00 0.00 C ATOM 828 O GLN A 59 7.450 -10.505 8.228 1.00 0.00 O ATOM 829 CB GLN A 59 6.585 -10.075 5.142 1.00 0.00 C ATOM 830 CG GLN A 59 6.121 -9.226 3.975 1.00 0.00 C ATOM 831 CD GLN A 59 5.130 -9.959 3.098 1.00 0.00 C ATOM 832 OE1 GLN A 59 4.029 -10.292 3.534 1.00 0.00 O ATOM 833 NE2 GLN A 59 5.518 -10.231 1.863 1.00 0.00 N ATOM 0 H GLN A 59 8.935 -9.263 4.573 1.00 0.00 H new ATOM 0 HA GLN A 59 6.963 -8.556 6.605 1.00 0.00 H new ATOM 0 HB2 GLN A 59 7.094 -10.957 4.754 1.00 0.00 H new ATOM 0 HB3 GLN A 59 5.711 -10.426 5.690 1.00 0.00 H new ATOM 0 HG2 GLN A 59 5.664 -8.311 4.352 1.00 0.00 H new ATOM 0 HG3 GLN A 59 6.983 -8.929 3.378 1.00 0.00 H new ATOM 0 HE21 GLN A 59 6.440 -9.936 1.542 1.00 0.00 H new ATOM 0 HE22 GLN A 59 4.895 -10.735 1.232 1.00 0.00 H new ATOM 842 N GLY A 60 9.129 -11.012 6.819 1.00 0.00 N ATOM 843 CA GLY A 60 9.717 -11.989 7.709 1.00 0.00 C ATOM 844 C GLY A 60 10.328 -13.142 6.947 1.00 0.00 C ATOM 845 O GLY A 60 11.271 -12.902 6.171 1.00 0.00 O ATOM 0 H GLY A 60 9.625 -10.889 5.937 1.00 0.00 H new ATOM 0 HA2 GLY A 60 10.482 -11.511 8.320 1.00 0.00 H new ATOM 0 HA3 GLY A 60 8.954 -12.366 8.390 1.00 0.00 H new TER 849 GLY A 60