USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 466 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 58 THR OG1 : rot -124:sc= 0.455 USER MOD Set 1.2: A 60 GLN : amide:sc= 0 X(o=0.81,f=0.81) USER MOD Set 1.3: A 61 SER OG : rot 180:sc= 0.351 USER MOD Single : A 1 GLY N :NH3+ -174:sc= 0.286 (180deg=0.248) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot -52:sc= 0.00171 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.77! C(o=-1.8!,f=-4.5!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.875 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.264 K(o=-0.26,f=-2.3) USER MOD Single : A 35 GLN : amide:sc= -0.0797 K(o=-0.08,f=-1.3) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 126:sc= -1.46 USER MOD Single : A 43 LYS NZ :NH3+ -161:sc= -0.154 (180deg=-0.972) USER MOD Single : A 52 MET CE :methyl 162:sc= -0.298 (180deg=-0.457) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc=-0.000935 X(o=-0.00094,f=-0.0001) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.272 31.074 -0.723 1.00 0.00 N ATOM 2 CA GLY A 1 -2.667 31.227 -1.222 1.00 0.00 C ATOM 3 C GLY A 1 -2.948 32.705 -1.500 1.00 0.00 C ATOM 4 O GLY A 1 -3.541 33.055 -2.501 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.045 30.063 -0.630 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.613 31.516 -1.395 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.183 31.535 0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.806 30.642 -2.131 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.373 30.844 -0.485 1.00 0.00 H new ATOM 10 N LYS A 2 -2.525 33.573 -0.624 1.00 0.00 N ATOM 11 CA LYS A 2 -2.768 35.028 -0.841 1.00 0.00 C ATOM 12 C LYS A 2 -1.518 35.667 -1.453 1.00 0.00 C ATOM 13 O LYS A 2 -1.572 36.274 -2.504 1.00 0.00 O ATOM 14 CB LYS A 2 -3.078 35.702 0.498 1.00 0.00 C ATOM 15 CG LYS A 2 -4.567 35.545 0.817 1.00 0.00 C ATOM 16 CD LYS A 2 -5.292 36.862 0.534 1.00 0.00 C ATOM 17 CE LYS A 2 -5.108 37.811 1.719 1.00 0.00 C ATOM 18 NZ LYS A 2 -6.443 38.204 2.253 1.00 0.00 N ATOM 0 H LYS A 2 -2.022 33.339 0.232 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.614 35.157 -1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.477 35.255 1.290 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.814 36.759 0.455 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.996 34.745 0.214 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.698 35.263 1.862 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.899 37.318 -0.375 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.353 36.676 0.364 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.521 37.326 2.499 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.554 38.696 1.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.318 38.849 3.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.988 38.682 1.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.956 37.355 2.566 1.00 0.00 H new ATOM 32 N GLU A 3 -0.392 35.535 -0.805 1.00 0.00 N ATOM 33 CA GLU A 3 0.858 36.136 -1.351 1.00 0.00 C ATOM 34 C GLU A 3 1.843 35.035 -1.725 1.00 0.00 C ATOM 35 O GLU A 3 2.702 35.228 -2.553 1.00 0.00 O ATOM 36 CB GLU A 3 1.493 37.049 -0.300 1.00 0.00 C ATOM 37 CG GLU A 3 1.760 38.426 -0.911 1.00 0.00 C ATOM 38 CD GLU A 3 0.948 39.485 -0.161 1.00 0.00 C ATOM 39 OE1 GLU A 3 1.314 39.801 0.958 1.00 0.00 O ATOM 40 OE2 GLU A 3 -0.024 39.963 -0.722 1.00 0.00 O ATOM 0 H GLU A 3 -0.284 35.037 0.079 1.00 0.00 H new ATOM 0 HA GLU A 3 0.613 36.718 -2.240 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.832 37.144 0.561 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.425 36.613 0.060 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.823 38.660 -0.855 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.489 38.426 -1.967 1.00 0.00 H new ATOM 47 N CYS A 4 1.735 33.884 -1.131 1.00 0.00 N ATOM 48 CA CYS A 4 2.686 32.790 -1.477 1.00 0.00 C ATOM 49 C CYS A 4 1.936 31.648 -2.167 1.00 0.00 C ATOM 50 O CYS A 4 1.092 31.002 -1.578 1.00 0.00 O ATOM 51 CB CYS A 4 3.363 32.266 -0.208 1.00 0.00 C ATOM 52 SG CYS A 4 4.108 33.646 0.698 1.00 0.00 S ATOM 0 H CYS A 4 1.036 33.651 -0.426 1.00 0.00 H new ATOM 0 HA CYS A 4 3.446 33.182 -2.153 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.634 31.756 0.421 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.127 31.533 -0.468 1.00 0.00 H new ATOM 57 N ASP A 5 2.236 31.391 -3.414 1.00 0.00 N ATOM 58 CA ASP A 5 1.539 30.289 -4.135 1.00 0.00 C ATOM 59 C ASP A 5 2.490 29.099 -4.297 1.00 0.00 C ATOM 60 O ASP A 5 2.132 28.080 -4.853 1.00 0.00 O ATOM 61 CB ASP A 5 1.099 30.784 -5.514 1.00 0.00 C ATOM 62 CG ASP A 5 -0.299 30.249 -5.826 1.00 0.00 C ATOM 63 OD1 ASP A 5 -0.479 29.044 -5.763 1.00 0.00 O ATOM 64 OD2 ASP A 5 -1.167 31.053 -6.123 1.00 0.00 O ATOM 0 H ASP A 5 2.932 31.897 -3.962 1.00 0.00 H new ATOM 0 HA ASP A 5 0.665 29.976 -3.564 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.096 31.874 -5.537 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.805 30.451 -6.274 1.00 0.00 H new ATOM 69 N CYS A 6 3.697 29.217 -3.811 1.00 0.00 N ATOM 70 CA CYS A 6 4.663 28.087 -3.935 1.00 0.00 C ATOM 71 C CYS A 6 5.355 27.862 -2.589 1.00 0.00 C ATOM 72 O CYS A 6 5.312 28.699 -1.710 1.00 0.00 O ATOM 73 CB CYS A 6 5.708 28.417 -5.009 1.00 0.00 C ATOM 74 SG CYS A 6 6.878 29.651 -4.381 1.00 0.00 S ATOM 0 H CYS A 6 4.055 30.045 -3.335 1.00 0.00 H new ATOM 0 HA CYS A 6 4.130 27.181 -4.223 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.242 27.512 -5.298 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.214 28.795 -5.904 1.00 0.00 H new ATOM 79 N SER A 7 5.996 26.738 -2.421 1.00 0.00 N ATOM 80 CA SER A 7 6.692 26.465 -1.133 1.00 0.00 C ATOM 81 C SER A 7 8.192 26.302 -1.390 1.00 0.00 C ATOM 82 O SER A 7 8.920 25.791 -0.564 1.00 0.00 O ATOM 83 CB SER A 7 6.137 25.181 -0.517 1.00 0.00 C ATOM 84 OG SER A 7 6.320 25.219 0.893 1.00 0.00 O ATOM 0 H SER A 7 6.068 25.998 -3.119 1.00 0.00 H new ATOM 0 HA SER A 7 6.529 27.296 -0.447 1.00 0.00 H new ATOM 0 HB2 SER A 7 5.078 25.078 -0.755 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.645 24.313 -0.938 1.00 0.00 H new ATOM 0 HG SER A 7 7.257 25.423 1.096 1.00 0.00 H new ATOM 90 N SER A 8 8.657 26.734 -2.532 1.00 0.00 N ATOM 91 CA SER A 8 10.109 26.604 -2.844 1.00 0.00 C ATOM 92 C SER A 8 10.716 28.000 -3.037 1.00 0.00 C ATOM 93 O SER A 8 10.200 28.792 -3.799 1.00 0.00 O ATOM 94 CB SER A 8 10.281 25.799 -4.133 1.00 0.00 C ATOM 95 OG SER A 8 10.249 24.410 -3.831 1.00 0.00 O ATOM 0 H SER A 8 8.094 27.171 -3.262 1.00 0.00 H new ATOM 0 HA SER A 8 10.613 26.095 -2.023 1.00 0.00 H new ATOM 0 HB2 SER A 8 9.488 26.047 -4.838 1.00 0.00 H new ATOM 0 HB3 SER A 8 11.226 26.056 -4.612 1.00 0.00 H new ATOM 0 HG SER A 8 10.357 23.893 -4.657 1.00 0.00 H new ATOM 101 N PRO A 9 11.796 28.263 -2.341 1.00 0.00 N ATOM 102 CA PRO A 9 12.491 29.561 -2.423 1.00 0.00 C ATOM 103 C PRO A 9 13.354 29.625 -3.686 1.00 0.00 C ATOM 104 O PRO A 9 13.962 30.634 -3.983 1.00 0.00 O ATOM 105 CB PRO A 9 13.365 29.580 -1.168 1.00 0.00 C ATOM 106 CG PRO A 9 13.560 28.102 -0.750 1.00 0.00 C ATOM 107 CD PRO A 9 12.423 27.302 -1.412 1.00 0.00 C ATOM 0 HA PRO A 9 11.809 30.410 -2.476 1.00 0.00 H new ATOM 0 HB2 PRO A 9 14.324 30.057 -1.370 1.00 0.00 H new ATOM 0 HB3 PRO A 9 12.888 30.150 -0.371 1.00 0.00 H new ATOM 0 HG2 PRO A 9 14.533 27.733 -1.075 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.526 27.999 0.335 1.00 0.00 H new ATOM 0 HD2 PRO A 9 12.806 26.429 -1.941 1.00 0.00 H new ATOM 0 HD3 PRO A 9 11.709 26.939 -0.673 1.00 0.00 H new ATOM 115 N GLU A 10 13.414 28.555 -4.431 1.00 0.00 N ATOM 116 CA GLU A 10 14.240 28.557 -5.672 1.00 0.00 C ATOM 117 C GLU A 10 13.343 28.315 -6.887 1.00 0.00 C ATOM 118 O GLU A 10 13.768 27.761 -7.880 1.00 0.00 O ATOM 119 CB GLU A 10 15.289 27.447 -5.588 1.00 0.00 C ATOM 120 CG GLU A 10 16.678 28.043 -5.822 1.00 0.00 C ATOM 121 CD GLU A 10 16.941 28.147 -7.324 1.00 0.00 C ATOM 122 OE1 GLU A 10 16.038 28.553 -8.038 1.00 0.00 O ATOM 123 OE2 GLU A 10 18.041 27.820 -7.737 1.00 0.00 O ATOM 0 H GLU A 10 12.927 27.680 -4.234 1.00 0.00 H new ATOM 0 HA GLU A 10 14.736 29.522 -5.773 1.00 0.00 H new ATOM 0 HB2 GLU A 10 15.248 26.965 -4.611 1.00 0.00 H new ATOM 0 HB3 GLU A 10 15.081 26.678 -6.332 1.00 0.00 H new ATOM 0 HG2 GLU A 10 16.745 29.028 -5.361 1.00 0.00 H new ATOM 0 HG3 GLU A 10 17.437 27.419 -5.351 1.00 0.00 H new ATOM 130 N ASN A 11 12.105 28.724 -6.817 1.00 0.00 N ATOM 131 CA ASN A 11 11.184 28.512 -7.969 1.00 0.00 C ATOM 132 C ASN A 11 11.084 29.808 -8.787 1.00 0.00 C ATOM 133 O ASN A 11 10.914 30.873 -8.229 1.00 0.00 O ATOM 134 CB ASN A 11 9.797 28.134 -7.441 1.00 0.00 C ATOM 135 CG ASN A 11 9.070 27.260 -8.465 1.00 0.00 C ATOM 136 OD1 ASN A 11 8.745 27.712 -9.545 1.00 0.00 O ATOM 137 ND2 ASN A 11 8.794 26.021 -8.166 1.00 0.00 N ATOM 0 H ASN A 11 11.692 29.195 -6.012 1.00 0.00 H new ATOM 0 HA ASN A 11 11.566 27.712 -8.603 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.891 27.600 -6.496 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.216 29.035 -7.241 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.305 25.431 -8.839 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.067 25.642 -7.259 1.00 0.00 H new ATOM 144 N PRO A 12 11.185 29.679 -10.087 1.00 0.00 N ATOM 145 CA PRO A 12 11.102 30.830 -11.004 1.00 0.00 C ATOM 146 C PRO A 12 9.643 31.264 -11.178 1.00 0.00 C ATOM 147 O PRO A 12 9.328 32.438 -11.170 1.00 0.00 O ATOM 148 CB PRO A 12 11.678 30.290 -12.315 1.00 0.00 C ATOM 149 CG PRO A 12 11.535 28.750 -12.252 1.00 0.00 C ATOM 150 CD PRO A 12 11.394 28.382 -10.764 1.00 0.00 C ATOM 0 HA PRO A 12 11.639 31.708 -10.645 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.140 30.695 -13.172 1.00 0.00 H new ATOM 0 HB3 PRO A 12 12.723 30.579 -12.429 1.00 0.00 H new ATOM 0 HG2 PRO A 12 10.664 28.418 -12.817 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.405 28.262 -12.691 1.00 0.00 H new ATOM 0 HD2 PRO A 12 10.554 27.707 -10.599 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.286 27.878 -10.392 1.00 0.00 H new ATOM 158 N CYS A 13 8.747 30.326 -11.330 1.00 0.00 N ATOM 159 CA CYS A 13 7.312 30.689 -11.497 1.00 0.00 C ATOM 160 C CYS A 13 6.906 31.658 -10.386 1.00 0.00 C ATOM 161 O CYS A 13 6.550 32.797 -10.638 1.00 0.00 O ATOM 162 CB CYS A 13 6.448 29.428 -11.408 1.00 0.00 C ATOM 163 SG CYS A 13 7.114 28.152 -12.508 1.00 0.00 S ATOM 0 H CYS A 13 8.947 29.326 -11.346 1.00 0.00 H new ATOM 0 HA CYS A 13 7.167 31.159 -12.470 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.427 29.062 -10.382 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.420 29.660 -11.685 1.00 0.00 H new ATOM 168 N CYS A 14 6.954 31.216 -9.158 1.00 0.00 N ATOM 169 CA CYS A 14 6.568 32.109 -8.034 1.00 0.00 C ATOM 170 C CYS A 14 7.739 33.020 -7.669 1.00 0.00 C ATOM 171 O CYS A 14 8.833 32.570 -7.393 1.00 0.00 O ATOM 172 CB CYS A 14 6.153 31.274 -6.820 1.00 0.00 C ATOM 173 SG CYS A 14 7.611 30.530 -6.047 1.00 0.00 S ATOM 0 H CYS A 14 7.244 30.276 -8.887 1.00 0.00 H new ATOM 0 HA CYS A 14 5.723 32.724 -8.343 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.630 31.902 -6.099 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.457 30.494 -7.127 1.00 0.00 H new ATOM 178 N ASP A 15 7.510 34.302 -7.663 1.00 0.00 N ATOM 179 CA ASP A 15 8.594 35.252 -7.310 1.00 0.00 C ATOM 180 C ASP A 15 9.004 35.013 -5.859 1.00 0.00 C ATOM 181 O ASP A 15 8.168 34.931 -4.983 1.00 0.00 O ATOM 182 CB ASP A 15 8.075 36.682 -7.460 1.00 0.00 C ATOM 183 CG ASP A 15 8.306 37.162 -8.894 1.00 0.00 C ATOM 184 OD1 ASP A 15 8.678 36.343 -9.719 1.00 0.00 O ATOM 185 OD2 ASP A 15 8.106 38.338 -9.145 1.00 0.00 O ATOM 0 H ASP A 15 6.613 34.733 -7.889 1.00 0.00 H new ATOM 0 HA ASP A 15 9.451 35.104 -7.967 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.013 36.722 -7.219 1.00 0.00 H new ATOM 0 HB3 ASP A 15 8.586 37.341 -6.758 1.00 0.00 H new ATOM 190 N ALA A 16 10.276 34.900 -5.595 1.00 0.00 N ATOM 191 CA ALA A 16 10.723 34.667 -4.193 1.00 0.00 C ATOM 192 C ALA A 16 10.352 35.880 -3.337 1.00 0.00 C ATOM 193 O ALA A 16 9.952 35.749 -2.198 1.00 0.00 O ATOM 194 CB ALA A 16 12.240 34.468 -4.169 1.00 0.00 C ATOM 0 H ALA A 16 11.023 34.959 -6.287 1.00 0.00 H new ATOM 0 HA ALA A 16 10.235 33.777 -3.795 1.00 0.00 H new ATOM 0 HB1 ALA A 16 12.568 34.297 -3.144 1.00 0.00 H new ATOM 0 HB2 ALA A 16 12.504 33.607 -4.783 1.00 0.00 H new ATOM 0 HB3 ALA A 16 12.730 35.358 -4.564 1.00 0.00 H new ATOM 200 N ALA A 17 10.481 37.060 -3.882 1.00 0.00 N ATOM 201 CA ALA A 17 10.137 38.284 -3.103 1.00 0.00 C ATOM 202 C ALA A 17 8.662 38.235 -2.697 1.00 0.00 C ATOM 203 O ALA A 17 8.296 38.625 -1.607 1.00 0.00 O ATOM 204 CB ALA A 17 10.387 39.523 -3.966 1.00 0.00 C ATOM 0 H ALA A 17 10.810 37.229 -4.833 1.00 0.00 H new ATOM 0 HA ALA A 17 10.758 38.331 -2.208 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.136 40.419 -3.398 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.437 39.559 -4.255 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.766 39.475 -4.860 1.00 0.00 H new ATOM 210 N THR A 18 7.812 37.759 -3.565 1.00 0.00 N ATOM 211 CA THR A 18 6.364 37.686 -3.225 1.00 0.00 C ATOM 212 C THR A 18 5.941 36.220 -3.111 1.00 0.00 C ATOM 213 O THR A 18 4.777 35.901 -3.113 1.00 0.00 O ATOM 214 CB THR A 18 5.549 38.370 -4.325 1.00 0.00 C ATOM 215 OG1 THR A 18 5.951 37.865 -5.591 1.00 0.00 O ATOM 216 CG2 THR A 18 5.787 39.880 -4.275 1.00 0.00 C ATOM 0 H THR A 18 8.058 37.418 -4.494 1.00 0.00 H new ATOM 0 HA THR A 18 6.186 38.189 -2.275 1.00 0.00 H new ATOM 0 HB THR A 18 4.489 38.168 -4.173 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.429 38.300 -6.297 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.206 40.366 -5.059 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.478 40.265 -3.303 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.846 40.087 -4.427 1.00 0.00 H new ATOM 224 N CYS A 19 6.890 35.331 -3.011 1.00 0.00 N ATOM 225 CA CYS A 19 6.580 33.870 -2.888 1.00 0.00 C ATOM 226 C CYS A 19 5.394 33.456 -3.775 1.00 0.00 C ATOM 227 O CYS A 19 4.762 32.450 -3.524 1.00 0.00 O ATOM 228 CB CYS A 19 6.267 33.512 -1.425 1.00 0.00 C ATOM 229 SG CYS A 19 5.096 34.698 -0.715 1.00 0.00 S ATOM 0 H CYS A 19 7.885 35.555 -3.009 1.00 0.00 H new ATOM 0 HA CYS A 19 7.463 33.326 -3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.851 32.506 -1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.187 33.507 -0.841 1.00 0.00 H new ATOM 234 N LYS A 20 5.083 34.185 -4.818 1.00 0.00 N ATOM 235 CA LYS A 20 3.933 33.754 -5.677 1.00 0.00 C ATOM 236 C LYS A 20 4.240 34.001 -7.154 1.00 0.00 C ATOM 237 O LYS A 20 5.144 34.731 -7.503 1.00 0.00 O ATOM 238 CB LYS A 20 2.654 34.498 -5.282 1.00 0.00 C ATOM 239 CG LYS A 20 2.883 36.009 -5.303 1.00 0.00 C ATOM 240 CD LYS A 20 2.806 36.515 -6.744 1.00 0.00 C ATOM 241 CE LYS A 20 2.517 38.017 -6.741 1.00 0.00 C ATOM 242 NZ LYS A 20 1.265 38.283 -7.502 1.00 0.00 N ATOM 0 H LYS A 20 5.560 35.038 -5.108 1.00 0.00 H new ATOM 0 HA LYS A 20 3.781 32.686 -5.523 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.848 34.237 -5.968 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.338 34.186 -4.286 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.134 36.510 -4.690 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.857 36.246 -4.874 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.744 36.315 -7.262 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.023 35.984 -7.286 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.416 38.377 -5.717 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.350 38.559 -7.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.068 39.304 -7.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.378 37.954 -8.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.473 37.777 -7.056 1.00 0.00 H new ATOM 256 N LEU A 21 3.492 33.373 -8.025 1.00 0.00 N ATOM 257 CA LEU A 21 3.731 33.533 -9.492 1.00 0.00 C ATOM 258 C LEU A 21 3.512 34.988 -9.908 1.00 0.00 C ATOM 259 O LEU A 21 2.467 35.563 -9.684 1.00 0.00 O ATOM 260 CB LEU A 21 2.785 32.616 -10.273 1.00 0.00 C ATOM 261 CG LEU A 21 2.586 31.303 -9.510 1.00 0.00 C ATOM 262 CD1 LEU A 21 1.126 31.179 -9.073 1.00 0.00 C ATOM 263 CD2 LEU A 21 2.942 30.129 -10.420 1.00 0.00 C ATOM 0 H LEU A 21 2.720 32.752 -7.781 1.00 0.00 H new ATOM 0 HA LEU A 21 4.762 33.258 -9.715 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.825 33.110 -10.421 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.195 32.413 -11.262 1.00 0.00 H new ATOM 0 HG LEU A 21 3.230 31.295 -8.631 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.987 30.244 -8.530 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.868 32.017 -8.425 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.481 31.188 -9.952 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.801 29.193 -9.879 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.297 30.141 -11.298 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.983 30.214 -10.733 1.00 0.00 H new ATOM 275 N ARG A 22 4.506 35.583 -10.512 1.00 0.00 N ATOM 276 CA ARG A 22 4.378 37.005 -10.947 1.00 0.00 C ATOM 277 C ARG A 22 3.698 37.094 -12.321 1.00 0.00 C ATOM 278 O ARG A 22 2.795 37.886 -12.504 1.00 0.00 O ATOM 279 CB ARG A 22 5.767 37.642 -11.029 1.00 0.00 C ATOM 280 CG ARG A 22 5.676 39.119 -10.636 1.00 0.00 C ATOM 281 CD ARG A 22 5.563 39.979 -11.897 1.00 0.00 C ATOM 282 NE ARG A 22 6.465 41.159 -11.778 1.00 0.00 N ATOM 283 CZ ARG A 22 6.360 42.152 -12.619 1.00 0.00 C ATOM 284 NH1 ARG A 22 5.947 41.936 -13.839 1.00 0.00 N ATOM 285 NH2 ARG A 22 6.671 43.360 -12.240 1.00 0.00 N ATOM 0 H ARG A 22 5.403 35.145 -10.723 1.00 0.00 H new ATOM 0 HA ARG A 22 3.767 37.536 -10.218 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.458 37.120 -10.366 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.163 37.548 -12.040 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.811 39.282 -9.993 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.557 39.409 -10.064 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.830 39.391 -12.775 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.533 40.308 -12.034 1.00 0.00 H new ATOM 0 HE ARG A 22 7.166 41.191 -11.038 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.706 40.990 -14.136 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.865 42.713 -14.495 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.996 43.528 -11.288 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.590 44.137 -12.896 1.00 0.00 H new ATOM 299 N PRO A 23 4.157 36.294 -13.255 1.00 0.00 N ATOM 300 CA PRO A 23 3.609 36.287 -14.624 1.00 0.00 C ATOM 301 C PRO A 23 2.299 35.494 -14.681 1.00 0.00 C ATOM 302 O PRO A 23 1.845 34.949 -13.694 1.00 0.00 O ATOM 303 CB PRO A 23 4.703 35.600 -15.446 1.00 0.00 C ATOM 304 CG PRO A 23 5.535 34.759 -14.448 1.00 0.00 C ATOM 305 CD PRO A 23 5.255 35.328 -13.043 1.00 0.00 C ATOM 0 HA PRO A 23 3.369 37.285 -14.992 1.00 0.00 H new ATOM 0 HB2 PRO A 23 4.268 34.967 -16.219 1.00 0.00 H new ATOM 0 HB3 PRO A 23 5.329 36.335 -15.951 1.00 0.00 H new ATOM 0 HG2 PRO A 23 5.255 33.707 -14.502 1.00 0.00 H new ATOM 0 HG3 PRO A 23 6.597 34.818 -14.684 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.965 34.542 -12.346 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.138 35.813 -12.627 1.00 0.00 H new ATOM 313 N GLY A 24 1.687 35.433 -15.833 1.00 0.00 N ATOM 314 CA GLY A 24 0.405 34.685 -15.962 1.00 0.00 C ATOM 315 C GLY A 24 0.655 33.190 -15.753 1.00 0.00 C ATOM 316 O GLY A 24 0.485 32.391 -16.652 1.00 0.00 O ATOM 0 H GLY A 24 2.021 35.870 -16.692 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.315 35.049 -15.229 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.029 34.856 -16.947 1.00 0.00 H new ATOM 320 N ALA A 25 1.055 32.804 -14.573 1.00 0.00 N ATOM 321 CA ALA A 25 1.311 31.362 -14.309 1.00 0.00 C ATOM 322 C ALA A 25 0.141 30.783 -13.512 1.00 0.00 C ATOM 323 O ALA A 25 -0.716 31.502 -13.039 1.00 0.00 O ATOM 324 CB ALA A 25 2.605 31.212 -13.509 1.00 0.00 C ATOM 0 H ALA A 25 1.215 33.426 -13.780 1.00 0.00 H new ATOM 0 HA ALA A 25 1.410 30.826 -15.253 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.793 30.156 -13.315 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.435 31.630 -14.078 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.511 31.743 -12.562 1.00 0.00 H new ATOM 330 N GLN A 26 0.096 29.489 -13.362 1.00 0.00 N ATOM 331 CA GLN A 26 -1.021 28.865 -12.598 1.00 0.00 C ATOM 332 C GLN A 26 -0.503 28.375 -11.248 1.00 0.00 C ATOM 333 O GLN A 26 -1.057 28.679 -10.209 1.00 0.00 O ATOM 334 CB GLN A 26 -1.571 27.674 -13.387 1.00 0.00 C ATOM 335 CG GLN A 26 -2.933 28.035 -13.982 1.00 0.00 C ATOM 336 CD GLN A 26 -2.741 29.031 -15.126 1.00 0.00 C ATOM 337 OE1 GLN A 26 -2.413 30.179 -14.899 1.00 0.00 O ATOM 338 NE2 GLN A 26 -2.933 28.638 -16.356 1.00 0.00 N ATOM 0 H GLN A 26 0.785 28.836 -13.735 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.810 29.601 -12.442 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.877 27.400 -14.182 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.667 26.806 -12.735 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.432 27.137 -14.347 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.575 28.466 -13.214 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.208 27.674 -16.546 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.808 29.294 -17.127 1.00 0.00 H new ATOM 347 N CYS A 27 0.552 27.613 -11.257 1.00 0.00 N ATOM 348 CA CYS A 27 1.108 27.093 -9.979 1.00 0.00 C ATOM 349 C CYS A 27 2.631 26.994 -10.098 1.00 0.00 C ATOM 350 O CYS A 27 3.160 26.615 -11.122 1.00 0.00 O ATOM 351 CB CYS A 27 0.507 25.708 -9.702 1.00 0.00 C ATOM 352 SG CYS A 27 1.512 24.812 -8.489 1.00 0.00 S ATOM 0 H CYS A 27 1.055 27.327 -12.097 1.00 0.00 H new ATOM 0 HA CYS A 27 0.859 27.764 -9.157 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.512 25.815 -9.331 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.451 25.137 -10.629 1.00 0.00 H new ATOM 357 N GLY A 28 3.336 27.324 -9.052 1.00 0.00 N ATOM 358 CA GLY A 28 4.821 27.239 -9.099 1.00 0.00 C ATOM 359 C GLY A 28 5.259 25.884 -8.544 1.00 0.00 C ATOM 360 O GLY A 28 6.180 25.265 -9.039 1.00 0.00 O ATOM 0 H GLY A 28 2.947 27.649 -8.167 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.173 27.358 -10.124 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.263 28.046 -8.515 1.00 0.00 H new ATOM 364 N GLU A 29 4.601 25.416 -7.518 1.00 0.00 N ATOM 365 CA GLU A 29 4.973 24.099 -6.929 1.00 0.00 C ATOM 366 C GLU A 29 3.704 23.289 -6.651 1.00 0.00 C ATOM 367 O GLU A 29 2.694 23.820 -6.234 1.00 0.00 O ATOM 368 CB GLU A 29 5.730 24.321 -5.619 1.00 0.00 C ATOM 369 CG GLU A 29 6.427 23.023 -5.209 1.00 0.00 C ATOM 370 CD GLU A 29 5.957 22.608 -3.815 1.00 0.00 C ATOM 371 OE1 GLU A 29 5.356 23.431 -3.143 1.00 0.00 O ATOM 372 OE2 GLU A 29 6.206 21.474 -3.441 1.00 0.00 O ATOM 0 H GLU A 29 3.821 25.890 -7.062 1.00 0.00 H new ATOM 0 HA GLU A 29 5.608 23.555 -7.628 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.464 25.118 -5.741 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.040 24.639 -4.837 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.204 22.235 -5.929 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.508 23.162 -5.213 1.00 0.00 H new ATOM 379 N GLY A 30 3.751 22.006 -6.877 1.00 0.00 N ATOM 380 CA GLY A 30 2.549 21.162 -6.627 1.00 0.00 C ATOM 381 C GLY A 30 2.696 19.839 -7.380 1.00 0.00 C ATOM 382 O GLY A 30 3.508 19.711 -8.273 1.00 0.00 O ATOM 0 H GLY A 30 4.569 21.505 -7.224 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.437 20.975 -5.559 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.650 21.683 -6.956 1.00 0.00 H new ATOM 386 N LEU A 31 1.924 18.851 -7.021 1.00 0.00 N ATOM 387 CA LEU A 31 2.030 17.537 -7.715 1.00 0.00 C ATOM 388 C LEU A 31 1.803 17.724 -9.214 1.00 0.00 C ATOM 389 O LEU A 31 2.340 16.996 -10.025 1.00 0.00 O ATOM 390 CB LEU A 31 0.983 16.575 -7.152 1.00 0.00 C ATOM 391 CG LEU A 31 1.636 15.661 -6.113 1.00 0.00 C ATOM 392 CD1 LEU A 31 2.533 14.645 -6.821 1.00 0.00 C ATOM 393 CD2 LEU A 31 2.483 16.503 -5.153 1.00 0.00 C ATOM 0 H LEU A 31 1.226 18.896 -6.279 1.00 0.00 H new ATOM 0 HA LEU A 31 3.026 17.124 -7.553 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.166 17.135 -6.697 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.551 15.979 -7.956 1.00 0.00 H new ATOM 0 HG LEU A 31 0.862 15.137 -5.553 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.999 13.993 -6.082 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.934 14.046 -7.506 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.307 15.171 -7.380 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.949 15.853 -4.412 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.257 17.026 -5.714 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.847 17.230 -4.648 1.00 0.00 H new ATOM 405 N CYS A 32 1.015 18.692 -9.596 1.00 0.00 N ATOM 406 CA CYS A 32 0.769 18.909 -11.048 1.00 0.00 C ATOM 407 C CYS A 32 1.183 20.326 -11.442 1.00 0.00 C ATOM 408 O CYS A 32 0.412 21.058 -12.022 1.00 0.00 O ATOM 409 CB CYS A 32 -0.718 18.739 -11.360 1.00 0.00 C ATOM 410 SG CYS A 32 -1.297 17.134 -10.769 1.00 0.00 S ATOM 0 H CYS A 32 0.534 19.337 -8.969 1.00 0.00 H new ATOM 0 HA CYS A 32 1.353 18.179 -11.607 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.290 19.537 -10.887 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.884 18.821 -12.434 1.00 0.00 H new ATOM 415 N CYS A 33 2.384 20.724 -11.139 1.00 0.00 N ATOM 416 CA CYS A 33 2.821 22.099 -11.512 1.00 0.00 C ATOM 417 C CYS A 33 4.097 22.012 -12.354 1.00 0.00 C ATOM 418 O CYS A 33 5.189 21.902 -11.834 1.00 0.00 O ATOM 419 CB CYS A 33 3.088 22.908 -10.242 1.00 0.00 C ATOM 420 SG CYS A 33 1.596 22.929 -9.215 1.00 0.00 S ATOM 0 H CYS A 33 3.081 20.161 -10.651 1.00 0.00 H new ATOM 0 HA CYS A 33 2.040 22.591 -12.092 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.918 22.471 -9.687 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.379 23.926 -10.501 1.00 0.00 H new ATOM 425 N GLU A 34 3.963 22.050 -13.654 1.00 0.00 N ATOM 426 CA GLU A 34 5.163 21.958 -14.534 1.00 0.00 C ATOM 427 C GLU A 34 5.280 23.219 -15.393 1.00 0.00 C ATOM 428 O GLU A 34 4.359 23.592 -16.093 1.00 0.00 O ATOM 429 CB GLU A 34 5.027 20.737 -15.447 1.00 0.00 C ATOM 430 CG GLU A 34 6.203 20.692 -16.425 1.00 0.00 C ATOM 431 CD GLU A 34 5.749 20.045 -17.736 1.00 0.00 C ATOM 432 OE1 GLU A 34 5.575 18.838 -17.748 1.00 0.00 O ATOM 433 OE2 GLU A 34 5.584 20.769 -18.704 1.00 0.00 O ATOM 0 H GLU A 34 3.073 22.141 -14.144 1.00 0.00 H new ATOM 0 HA GLU A 34 6.055 21.862 -13.915 1.00 0.00 H new ATOM 0 HB2 GLU A 34 5.003 19.825 -14.850 1.00 0.00 H new ATOM 0 HB3 GLU A 34 4.086 20.784 -15.996 1.00 0.00 H new ATOM 0 HG2 GLU A 34 6.573 21.700 -16.613 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.028 20.125 -15.993 1.00 0.00 H new ATOM 440 N GLN A 35 6.408 23.872 -15.352 1.00 0.00 N ATOM 441 CA GLN A 35 6.589 25.102 -16.174 1.00 0.00 C ATOM 442 C GLN A 35 5.641 26.197 -15.681 1.00 0.00 C ATOM 443 O GLN A 35 5.224 27.052 -16.435 1.00 0.00 O ATOM 444 CB GLN A 35 6.284 24.783 -17.639 1.00 0.00 C ATOM 445 CG GLN A 35 7.499 25.132 -18.502 1.00 0.00 C ATOM 446 CD GLN A 35 8.599 24.091 -18.284 1.00 0.00 C ATOM 447 OE1 GLN A 35 9.330 24.155 -17.316 1.00 0.00 O ATOM 448 NE2 GLN A 35 8.751 23.127 -19.151 1.00 0.00 N ATOM 0 H GLN A 35 7.213 23.607 -14.785 1.00 0.00 H new ATOM 0 HA GLN A 35 7.618 25.450 -16.082 1.00 0.00 H new ATOM 0 HB2 GLN A 35 6.038 23.727 -17.749 1.00 0.00 H new ATOM 0 HB3 GLN A 35 5.414 25.349 -17.972 1.00 0.00 H new ATOM 0 HG2 GLN A 35 7.215 25.161 -19.554 1.00 0.00 H new ATOM 0 HG3 GLN A 35 7.868 26.125 -18.244 1.00 0.00 H new ATOM 0 HE21 GLN A 35 8.138 23.071 -19.965 1.00 0.00 H new ATOM 0 HE22 GLN A 35 9.483 22.429 -19.015 1.00 0.00 H new ATOM 457 N CYS A 36 5.303 26.181 -14.420 1.00 0.00 N ATOM 458 CA CYS A 36 4.387 27.225 -13.874 1.00 0.00 C ATOM 459 C CYS A 36 2.946 26.927 -14.296 1.00 0.00 C ATOM 460 O CYS A 36 2.037 27.678 -14.001 1.00 0.00 O ATOM 461 CB CYS A 36 4.795 28.600 -14.409 1.00 0.00 C ATOM 462 SG CYS A 36 6.598 28.765 -14.363 1.00 0.00 S ATOM 0 H CYS A 36 5.622 25.489 -13.742 1.00 0.00 H new ATOM 0 HA CYS A 36 4.454 27.221 -12.786 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.435 28.725 -15.430 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.333 29.385 -13.810 1.00 0.00 H new ATOM 467 N LYS A 37 2.724 25.841 -14.986 1.00 0.00 N ATOM 468 CA LYS A 37 1.338 25.510 -15.420 1.00 0.00 C ATOM 469 C LYS A 37 0.910 24.181 -14.797 1.00 0.00 C ATOM 470 O LYS A 37 1.730 23.400 -14.355 1.00 0.00 O ATOM 471 CB LYS A 37 1.294 25.397 -16.946 1.00 0.00 C ATOM 472 CG LYS A 37 0.768 26.705 -17.539 1.00 0.00 C ATOM 473 CD LYS A 37 1.941 27.533 -18.064 1.00 0.00 C ATOM 474 CE LYS A 37 1.416 28.642 -18.977 1.00 0.00 C ATOM 475 NZ LYS A 37 1.870 28.395 -20.375 1.00 0.00 N ATOM 0 H LYS A 37 3.440 25.171 -15.267 1.00 0.00 H new ATOM 0 HA LYS A 37 0.659 26.298 -15.094 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.290 25.184 -17.334 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.652 24.567 -17.242 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.067 26.495 -18.347 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.222 27.267 -16.781 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.496 27.965 -17.231 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.634 26.894 -18.612 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.327 28.674 -18.938 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.776 29.611 -18.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.512 29.150 -20.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.909 28.385 -20.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.505 27.477 -20.701 1.00 0.00 H new ATOM 489 N PHE A 38 -0.368 23.917 -14.751 1.00 0.00 N ATOM 490 CA PHE A 38 -0.834 22.637 -14.149 1.00 0.00 C ATOM 491 C PHE A 38 -0.410 21.464 -15.031 1.00 0.00 C ATOM 492 O PHE A 38 -0.299 21.587 -16.235 1.00 0.00 O ATOM 493 CB PHE A 38 -2.359 22.637 -14.033 1.00 0.00 C ATOM 494 CG PHE A 38 -2.801 23.794 -13.171 1.00 0.00 C ATOM 495 CD1 PHE A 38 -2.111 24.084 -11.988 1.00 0.00 C ATOM 496 CD2 PHE A 38 -3.900 24.573 -13.549 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.520 25.153 -11.184 1.00 0.00 C ATOM 498 CE2 PHE A 38 -4.310 25.642 -12.743 1.00 0.00 C ATOM 499 CZ PHE A 38 -3.620 25.932 -11.561 1.00 0.00 C ATOM 0 H PHE A 38 -1.105 24.529 -15.102 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.389 22.537 -13.159 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -2.809 22.715 -15.023 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.701 21.697 -13.601 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -1.263 23.482 -11.696 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.432 24.350 -14.462 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.987 25.377 -10.272 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -5.159 26.243 -13.034 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.936 26.757 -10.940 1.00 0.00 H new ATOM 509 N SER A 39 -0.184 20.322 -14.441 1.00 0.00 N ATOM 510 CA SER A 39 0.219 19.136 -15.247 1.00 0.00 C ATOM 511 C SER A 39 -0.902 18.804 -16.242 1.00 0.00 C ATOM 512 O SER A 39 -1.314 19.640 -17.021 1.00 0.00 O ATOM 513 CB SER A 39 0.459 17.947 -14.313 1.00 0.00 C ATOM 514 OG SER A 39 0.978 16.857 -15.065 1.00 0.00 O ATOM 0 H SER A 39 -0.261 20.160 -13.437 1.00 0.00 H new ATOM 0 HA SER A 39 1.137 19.350 -15.794 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.158 18.225 -13.524 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.473 17.658 -13.827 1.00 0.00 H new ATOM 0 HG SER A 39 1.814 16.548 -14.658 1.00 0.00 H new ATOM 520 N ARG A 40 -1.407 17.597 -16.228 1.00 0.00 N ATOM 521 CA ARG A 40 -2.499 17.237 -17.172 1.00 0.00 C ATOM 522 C ARG A 40 -3.508 16.324 -16.471 1.00 0.00 C ATOM 523 O ARG A 40 -3.201 15.670 -15.494 1.00 0.00 O ATOM 524 CB ARG A 40 -1.914 16.515 -18.389 1.00 0.00 C ATOM 525 CG ARG A 40 -0.823 15.540 -17.940 1.00 0.00 C ATOM 526 CD ARG A 40 0.482 15.868 -18.667 1.00 0.00 C ATOM 527 NE ARG A 40 0.499 15.183 -19.991 1.00 0.00 N ATOM 528 CZ ARG A 40 1.376 15.529 -20.893 1.00 0.00 C ATOM 529 NH1 ARG A 40 2.598 15.822 -20.540 1.00 0.00 N ATOM 530 NH2 ARG A 40 1.032 15.583 -22.151 1.00 0.00 N ATOM 0 H ARG A 40 -1.109 16.848 -15.603 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.002 18.147 -17.500 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.701 15.976 -18.916 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.500 17.241 -19.089 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.679 15.610 -16.862 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.125 14.515 -18.156 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.575 16.946 -18.802 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.335 15.547 -18.069 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.175 14.444 -20.192 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.869 15.781 -19.557 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.282 16.092 -21.247 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.078 15.355 -22.429 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.718 15.854 -22.856 1.00 0.00 H new ATOM 544 N ALA A 41 -4.711 16.272 -16.972 1.00 0.00 N ATOM 545 CA ALA A 41 -5.751 15.404 -16.358 1.00 0.00 C ATOM 546 C ALA A 41 -5.328 13.944 -16.511 1.00 0.00 C ATOM 547 O ALA A 41 -4.596 13.593 -17.414 1.00 0.00 O ATOM 548 CB ALA A 41 -7.091 15.628 -17.065 1.00 0.00 C ATOM 0 H ALA A 41 -5.020 16.800 -17.789 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.861 15.649 -15.302 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.852 14.991 -16.614 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.386 16.673 -16.964 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.991 15.380 -18.122 1.00 0.00 H new ATOM 554 N GLY A 42 -5.761 13.092 -15.625 1.00 0.00 N ATOM 555 CA GLY A 42 -5.354 11.668 -15.720 1.00 0.00 C ATOM 556 C GLY A 42 -3.866 11.577 -15.383 1.00 0.00 C ATOM 557 O GLY A 42 -3.214 10.588 -15.650 1.00 0.00 O ATOM 0 H GLY A 42 -6.376 13.321 -14.844 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.938 11.058 -15.031 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.541 11.284 -16.723 1.00 0.00 H new ATOM 561 N LYS A 43 -3.323 12.617 -14.802 1.00 0.00 N ATOM 562 CA LYS A 43 -1.875 12.605 -14.451 1.00 0.00 C ATOM 563 C LYS A 43 -1.697 11.960 -13.077 1.00 0.00 C ATOM 564 O LYS A 43 -2.174 12.459 -12.078 1.00 0.00 O ATOM 565 CB LYS A 43 -1.347 14.046 -14.437 1.00 0.00 C ATOM 566 CG LYS A 43 0.047 14.090 -13.804 1.00 0.00 C ATOM 567 CD LYS A 43 -0.065 14.341 -12.298 1.00 0.00 C ATOM 568 CE LYS A 43 1.277 14.838 -11.756 1.00 0.00 C ATOM 569 NZ LYS A 43 2.388 14.208 -12.523 1.00 0.00 N ATOM 0 H LYS A 43 -3.822 13.472 -14.557 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.315 12.030 -15.188 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.306 14.436 -15.454 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.029 14.686 -13.878 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.567 13.149 -13.986 1.00 0.00 H new ATOM 0 HG3 LYS A 43 0.641 14.877 -14.268 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.843 15.078 -12.099 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.357 13.423 -11.787 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.335 15.923 -11.838 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.367 14.593 -10.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.270 14.277 -11.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 2.166 13.207 -12.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.505 14.699 -13.432 1.00 0.00 H new ATOM 583 N ILE A 44 -1.024 10.846 -13.019 1.00 0.00 N ATOM 584 CA ILE A 44 -0.831 10.163 -11.710 1.00 0.00 C ATOM 585 C ILE A 44 -0.087 11.094 -10.749 1.00 0.00 C ATOM 586 O ILE A 44 1.034 11.493 -10.993 1.00 0.00 O ATOM 587 CB ILE A 44 -0.026 8.878 -11.924 1.00 0.00 C ATOM 588 CG1 ILE A 44 -0.931 7.807 -12.541 1.00 0.00 C ATOM 589 CG2 ILE A 44 0.513 8.373 -10.583 1.00 0.00 C ATOM 590 CD1 ILE A 44 -1.916 7.297 -11.486 1.00 0.00 C ATOM 0 H ILE A 44 -0.599 10.379 -13.820 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.801 9.913 -11.280 1.00 0.00 H new ATOM 0 HB ILE A 44 0.809 9.085 -12.593 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -1.474 8.221 -13.390 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.328 6.981 -12.920 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.085 7.459 -10.742 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.158 9.132 -10.141 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.320 8.168 -9.910 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -2.559 6.535 -11.927 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.364 6.867 -10.650 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -2.528 8.125 -11.129 1.00 0.00 H new ATOM 602 N CYS A 45 -0.711 11.437 -9.654 1.00 0.00 N ATOM 603 CA CYS A 45 -0.053 12.337 -8.664 1.00 0.00 C ATOM 604 C CYS A 45 0.364 11.520 -7.441 1.00 0.00 C ATOM 605 O CYS A 45 1.364 11.795 -6.809 1.00 0.00 O ATOM 606 CB CYS A 45 -1.029 13.435 -8.230 1.00 0.00 C ATOM 607 SG CYS A 45 -2.667 12.720 -7.932 1.00 0.00 S ATOM 0 H CYS A 45 -1.651 11.131 -9.402 1.00 0.00 H new ATOM 0 HA CYS A 45 0.824 12.796 -9.121 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.664 13.921 -7.325 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -1.092 14.203 -9.001 1.00 0.00 H new ATOM 612 N ARG A 46 -0.398 10.516 -7.103 1.00 0.00 N ATOM 613 CA ARG A 46 -0.048 9.679 -5.921 1.00 0.00 C ATOM 614 C ARG A 46 -0.460 8.233 -6.180 1.00 0.00 C ATOM 615 O ARG A 46 -1.565 7.955 -6.606 1.00 0.00 O ATOM 616 CB ARG A 46 -0.783 10.204 -4.685 1.00 0.00 C ATOM 617 CG ARG A 46 -0.719 11.733 -4.662 1.00 0.00 C ATOM 618 CD ARG A 46 -1.641 12.264 -3.565 1.00 0.00 C ATOM 619 NE ARG A 46 -1.193 11.743 -2.242 1.00 0.00 N ATOM 620 CZ ARG A 46 0.081 11.661 -1.973 1.00 0.00 C ATOM 621 NH1 ARG A 46 0.833 12.725 -2.049 1.00 0.00 N ATOM 622 NH2 ARG A 46 0.602 10.514 -1.631 1.00 0.00 N ATOM 0 H ARG A 46 -1.248 10.239 -7.594 1.00 0.00 H new ATOM 0 HA ARG A 46 1.028 9.726 -5.751 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.822 9.873 -4.699 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.331 9.797 -3.780 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.305 12.062 -4.483 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.018 12.135 -5.630 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -1.629 13.354 -3.561 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.669 11.957 -3.759 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.881 11.451 -1.548 1.00 0.00 H new ATOM 0 HH11 ARG A 46 0.425 13.620 -2.319 1.00 0.00 H new ATOM 0 HH12 ARG A 46 1.829 12.662 -1.839 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.013 9.683 -1.574 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.598 10.449 -1.420 1.00 0.00 H new ATOM 636 N ILE A 47 0.420 7.306 -5.925 1.00 0.00 N ATOM 637 CA ILE A 47 0.082 5.876 -6.153 1.00 0.00 C ATOM 638 C ILE A 47 0.518 5.054 -4.931 1.00 0.00 C ATOM 639 O ILE A 47 1.697 4.929 -4.663 1.00 0.00 O ATOM 640 CB ILE A 47 0.812 5.379 -7.407 1.00 0.00 C ATOM 641 CG1 ILE A 47 0.265 4.005 -7.810 1.00 0.00 C ATOM 642 CG2 ILE A 47 2.312 5.273 -7.128 1.00 0.00 C ATOM 643 CD1 ILE A 47 0.644 2.963 -6.755 1.00 0.00 C ATOM 0 H ILE A 47 1.360 7.478 -5.568 1.00 0.00 H new ATOM 0 HA ILE A 47 -0.993 5.764 -6.296 1.00 0.00 H new ATOM 0 HB ILE A 47 0.649 6.087 -8.220 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.819 4.052 -7.914 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.666 3.715 -8.781 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.824 4.919 -8.023 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.701 6.253 -6.851 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.482 4.571 -6.312 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.252 1.989 -7.048 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.729 2.907 -6.672 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.221 3.250 -5.792 1.00 0.00 H new ATOM 655 N PRO A 48 -0.447 4.512 -4.224 1.00 0.00 N ATOM 656 CA PRO A 48 -0.187 3.694 -3.027 1.00 0.00 C ATOM 657 C PRO A 48 0.259 2.285 -3.432 1.00 0.00 C ATOM 658 O PRO A 48 -0.334 1.658 -4.287 1.00 0.00 O ATOM 659 CB PRO A 48 -1.543 3.656 -2.316 1.00 0.00 C ATOM 660 CG PRO A 48 -2.609 3.954 -3.395 1.00 0.00 C ATOM 661 CD PRO A 48 -1.881 4.666 -4.550 1.00 0.00 C ATOM 0 HA PRO A 48 0.607 4.094 -2.396 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -1.715 2.682 -1.859 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -1.583 4.395 -1.516 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -3.077 3.033 -3.742 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -3.403 4.583 -2.992 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -2.122 4.213 -5.512 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -2.165 5.717 -4.612 1.00 0.00 H new ATOM 669 N ARG A 49 1.300 1.784 -2.825 1.00 0.00 N ATOM 670 CA ARG A 49 1.782 0.419 -3.177 1.00 0.00 C ATOM 671 C ARG A 49 1.330 -0.577 -2.107 1.00 0.00 C ATOM 672 O ARG A 49 2.026 -1.521 -1.791 1.00 0.00 O ATOM 673 CB ARG A 49 3.311 0.424 -3.252 1.00 0.00 C ATOM 674 CG ARG A 49 3.753 0.917 -4.630 1.00 0.00 C ATOM 675 CD ARG A 49 4.276 2.350 -4.518 1.00 0.00 C ATOM 676 NE ARG A 49 5.352 2.407 -3.489 1.00 0.00 N ATOM 677 CZ ARG A 49 5.601 3.525 -2.865 1.00 0.00 C ATOM 678 NH1 ARG A 49 4.787 3.951 -1.938 1.00 0.00 N ATOM 679 NH2 ARG A 49 6.663 4.220 -3.169 1.00 0.00 N ATOM 0 H ARG A 49 1.837 2.261 -2.101 1.00 0.00 H new ATOM 0 HA ARG A 49 1.368 0.127 -4.142 1.00 0.00 H new ATOM 0 HB2 ARG A 49 3.722 1.068 -2.475 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.698 -0.579 -3.072 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.531 0.265 -5.028 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.916 0.878 -5.327 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.661 2.684 -5.481 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.464 3.025 -4.248 1.00 0.00 H new ATOM 0 HE ARG A 49 5.894 1.571 -3.272 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.956 3.410 -1.701 1.00 0.00 H new ATOM 0 HH12 ARG A 49 4.982 4.825 -1.450 1.00 0.00 H new ATOM 0 HH21 ARG A 49 7.299 3.889 -3.895 1.00 0.00 H new ATOM 0 HH22 ARG A 49 6.857 5.094 -2.681 1.00 0.00 H new ATOM 693 N LEU A 50 0.170 -0.375 -1.547 1.00 0.00 N ATOM 694 CA LEU A 50 -0.321 -1.312 -0.497 1.00 0.00 C ATOM 695 C LEU A 50 -1.729 -1.804 -0.848 1.00 0.00 C ATOM 696 O LEU A 50 -2.577 -1.950 0.009 1.00 0.00 O ATOM 697 CB LEU A 50 -0.343 -0.612 0.872 1.00 0.00 C ATOM 698 CG LEU A 50 -0.887 0.820 0.754 1.00 0.00 C ATOM 699 CD1 LEU A 50 0.138 1.713 0.051 1.00 0.00 C ATOM 700 CD2 LEU A 50 -2.200 0.823 -0.036 1.00 0.00 C ATOM 0 H LEU A 50 -0.459 0.397 -1.770 1.00 0.00 H new ATOM 0 HA LEU A 50 0.355 -2.166 -0.449 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.961 -1.183 1.565 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.664 -0.588 1.288 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.073 1.207 1.756 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.256 2.726 -0.028 1.00 0.00 H new ATOM 0 HD12 LEU A 50 1.063 1.728 0.627 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.337 1.322 -0.947 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -2.576 1.843 -0.113 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -2.024 0.425 -1.035 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.935 0.203 0.478 1.00 0.00 H new ATOM 712 N ASP A 51 -1.982 -2.062 -2.102 1.00 0.00 N ATOM 713 CA ASP A 51 -3.333 -2.547 -2.507 1.00 0.00 C ATOM 714 C ASP A 51 -4.328 -1.385 -2.467 1.00 0.00 C ATOM 715 O ASP A 51 -5.352 -1.452 -1.818 1.00 0.00 O ATOM 716 CB ASP A 51 -3.791 -3.647 -1.547 1.00 0.00 C ATOM 717 CG ASP A 51 -4.210 -4.881 -2.348 1.00 0.00 C ATOM 718 OD1 ASP A 51 -5.093 -4.752 -3.178 1.00 0.00 O ATOM 719 OD2 ASP A 51 -3.640 -5.935 -2.115 1.00 0.00 O ATOM 0 H ASP A 51 -1.312 -1.958 -2.864 1.00 0.00 H new ATOM 0 HA ASP A 51 -3.285 -2.947 -3.520 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -2.985 -3.903 -0.859 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.625 -3.292 -0.942 1.00 0.00 H new ATOM 724 N MET A 52 -4.031 -0.321 -3.159 1.00 0.00 N ATOM 725 CA MET A 52 -4.956 0.847 -3.167 1.00 0.00 C ATOM 726 C MET A 52 -5.009 1.438 -4.580 1.00 0.00 C ATOM 727 O MET A 52 -4.181 1.120 -5.411 1.00 0.00 O ATOM 728 CB MET A 52 -4.442 1.903 -2.187 1.00 0.00 C ATOM 729 CG MET A 52 -5.039 1.645 -0.803 1.00 0.00 C ATOM 730 SD MET A 52 -6.842 1.782 -0.888 1.00 0.00 S ATOM 731 CE MET A 52 -6.959 3.507 -0.357 1.00 0.00 C ATOM 0 H MET A 52 -3.187 -0.209 -3.720 1.00 0.00 H new ATOM 0 HA MET A 52 -5.955 0.531 -2.868 1.00 0.00 H new ATOM 0 HB2 MET A 52 -3.354 1.870 -2.138 1.00 0.00 H new ATOM 0 HB3 MET A 52 -4.715 2.900 -2.533 1.00 0.00 H new ATOM 0 HG2 MET A 52 -4.755 0.653 -0.452 1.00 0.00 H new ATOM 0 HG3 MET A 52 -4.643 2.363 -0.085 1.00 0.00 H new ATOM 0 HE1 MET A 52 -7.934 3.908 -0.634 1.00 0.00 H new ATOM 0 HE2 MET A 52 -6.838 3.564 0.725 1.00 0.00 H new ATOM 0 HE3 MET A 52 -6.176 4.091 -0.841 1.00 0.00 H new ATOM 741 N PRO A 53 -5.982 2.281 -4.810 1.00 0.00 N ATOM 742 CA PRO A 53 -6.170 2.934 -6.116 1.00 0.00 C ATOM 743 C PRO A 53 -5.153 4.064 -6.299 1.00 0.00 C ATOM 744 O PRO A 53 -4.552 4.531 -5.353 1.00 0.00 O ATOM 745 CB PRO A 53 -7.597 3.480 -6.046 1.00 0.00 C ATOM 746 CG PRO A 53 -7.940 3.609 -4.543 1.00 0.00 C ATOM 747 CD PRO A 53 -6.983 2.662 -3.792 1.00 0.00 C ATOM 0 HA PRO A 53 -6.024 2.259 -6.959 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -7.668 4.446 -6.545 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -8.295 2.810 -6.548 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -7.814 4.637 -4.203 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -8.979 3.337 -4.358 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -6.517 3.159 -2.941 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -7.509 1.790 -3.404 1.00 0.00 H new ATOM 755 N ASP A 54 -4.953 4.499 -7.511 1.00 0.00 N ATOM 756 CA ASP A 54 -3.969 5.589 -7.758 1.00 0.00 C ATOM 757 C ASP A 54 -4.703 6.921 -7.920 1.00 0.00 C ATOM 758 O ASP A 54 -5.847 6.968 -8.326 1.00 0.00 O ATOM 759 CB ASP A 54 -3.184 5.280 -9.034 1.00 0.00 C ATOM 760 CG ASP A 54 -2.823 3.795 -9.064 1.00 0.00 C ATOM 761 OD1 ASP A 54 -2.776 3.195 -8.002 1.00 0.00 O ATOM 762 OD2 ASP A 54 -2.599 3.281 -10.147 1.00 0.00 O ATOM 0 H ASP A 54 -5.429 4.147 -8.342 1.00 0.00 H new ATOM 0 HA ASP A 54 -3.284 5.658 -6.913 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -3.778 5.538 -9.911 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -2.279 5.886 -9.072 1.00 0.00 H new ATOM 767 N ASP A 55 -4.050 8.007 -7.608 1.00 0.00 N ATOM 768 CA ASP A 55 -4.702 9.338 -7.747 1.00 0.00 C ATOM 769 C ASP A 55 -4.205 10.014 -9.028 1.00 0.00 C ATOM 770 O ASP A 55 -3.017 10.128 -9.258 1.00 0.00 O ATOM 771 CB ASP A 55 -4.348 10.207 -6.538 1.00 0.00 C ATOM 772 CG ASP A 55 -4.960 9.600 -5.273 1.00 0.00 C ATOM 773 OD1 ASP A 55 -6.147 9.321 -5.289 1.00 0.00 O ATOM 774 OD2 ASP A 55 -4.230 9.427 -4.310 1.00 0.00 O ATOM 0 H ASP A 55 -3.091 8.029 -7.262 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.784 9.213 -7.798 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -3.265 10.278 -6.433 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.721 11.221 -6.684 1.00 0.00 H new ATOM 779 N ARG A 56 -5.102 10.459 -9.865 1.00 0.00 N ATOM 780 CA ARG A 56 -4.677 11.123 -11.131 1.00 0.00 C ATOM 781 C ARG A 56 -5.061 12.605 -11.084 1.00 0.00 C ATOM 782 O ARG A 56 -5.985 12.995 -10.399 1.00 0.00 O ATOM 783 CB ARG A 56 -5.372 10.448 -12.316 1.00 0.00 C ATOM 784 CG ARG A 56 -5.093 8.943 -12.285 1.00 0.00 C ATOM 785 CD ARG A 56 -4.815 8.445 -13.705 1.00 0.00 C ATOM 786 NE ARG A 56 -5.844 7.439 -14.093 1.00 0.00 N ATOM 787 CZ ARG A 56 -6.512 7.587 -15.205 1.00 0.00 C ATOM 788 NH1 ARG A 56 -7.371 8.560 -15.323 1.00 0.00 N ATOM 789 NH2 ARG A 56 -6.318 6.761 -16.196 1.00 0.00 N ATOM 0 H ARG A 56 -6.110 10.392 -9.727 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.597 11.034 -11.246 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.446 10.630 -12.273 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.014 10.875 -13.252 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -4.238 8.734 -11.641 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -5.947 8.413 -11.863 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.828 9.282 -14.404 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -3.821 8.002 -13.757 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.026 6.636 -13.491 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -7.521 9.205 -14.547 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -7.893 8.677 -16.191 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -5.645 6.000 -16.102 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -6.839 6.876 -17.065 1.00 0.00 H new ATOM 803 N CYS A 57 -4.356 13.436 -11.807 1.00 0.00 N ATOM 804 CA CYS A 57 -4.679 14.891 -11.800 1.00 0.00 C ATOM 805 C CYS A 57 -5.861 15.158 -12.720 1.00 0.00 C ATOM 806 O CYS A 57 -6.107 14.422 -13.655 1.00 0.00 O ATOM 807 CB CYS A 57 -3.477 15.694 -12.294 1.00 0.00 C ATOM 808 SG CYS A 57 -3.259 17.146 -11.240 1.00 0.00 S ATOM 0 H CYS A 57 -3.571 13.169 -12.401 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.926 15.191 -10.782 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.579 15.077 -12.274 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.630 16.000 -13.329 1.00 0.00 H new ATOM 813 N THR A 58 -6.587 16.214 -12.466 1.00 0.00 N ATOM 814 CA THR A 58 -7.753 16.547 -13.328 1.00 0.00 C ATOM 815 C THR A 58 -7.283 17.367 -14.528 1.00 0.00 C ATOM 816 O THR A 58 -8.056 17.704 -15.403 1.00 0.00 O ATOM 817 CB THR A 58 -8.764 17.368 -12.523 1.00 0.00 C ATOM 818 OG1 THR A 58 -8.148 18.572 -12.085 1.00 0.00 O ATOM 819 CG2 THR A 58 -9.232 16.561 -11.311 1.00 0.00 C ATOM 0 H THR A 58 -6.420 16.861 -11.695 1.00 0.00 H new ATOM 0 HA THR A 58 -8.221 15.626 -13.675 1.00 0.00 H new ATOM 0 HB THR A 58 -9.623 17.605 -13.150 1.00 0.00 H new ATOM 0 HG1 THR A 58 -8.216 18.638 -11.110 1.00 0.00 H new ATOM 0 HG21 THR A 58 -9.952 17.147 -10.739 1.00 0.00 H new ATOM 0 HG22 THR A 58 -9.703 15.638 -11.648 1.00 0.00 H new ATOM 0 HG23 THR A 58 -8.376 16.322 -10.680 1.00 0.00 H new ATOM 827 N GLY A 59 -6.025 17.711 -14.571 1.00 0.00 N ATOM 828 CA GLY A 59 -5.517 18.529 -15.705 1.00 0.00 C ATOM 829 C GLY A 59 -5.851 19.994 -15.426 1.00 0.00 C ATOM 830 O GLY A 59 -5.673 20.858 -16.262 1.00 0.00 O ATOM 0 H GLY A 59 -5.328 17.460 -13.869 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -4.440 18.399 -15.815 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -5.974 18.207 -16.641 1.00 0.00 H new ATOM 834 N GLN A 60 -6.336 20.275 -14.245 1.00 0.00 N ATOM 835 CA GLN A 60 -6.690 21.675 -13.889 1.00 0.00 C ATOM 836 C GLN A 60 -6.183 21.982 -12.478 1.00 0.00 C ATOM 837 O GLN A 60 -5.805 23.097 -12.176 1.00 0.00 O ATOM 838 CB GLN A 60 -8.211 21.846 -13.932 1.00 0.00 C ATOM 839 CG GLN A 60 -8.786 21.008 -15.076 1.00 0.00 C ATOM 840 CD GLN A 60 -10.309 20.941 -14.946 1.00 0.00 C ATOM 841 OE1 GLN A 60 -11.023 21.569 -15.703 1.00 0.00 O ATOM 842 NE2 GLN A 60 -10.842 20.199 -14.014 1.00 0.00 N ATOM 0 H GLN A 60 -6.502 19.588 -13.509 1.00 0.00 H new ATOM 0 HA GLN A 60 -6.229 22.359 -14.601 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -8.650 21.536 -12.984 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -8.466 22.896 -14.073 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -8.511 21.446 -16.035 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -8.364 20.003 -15.052 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -10.244 19.671 -13.378 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -11.856 20.147 -13.922 1.00 0.00 H new ATOM 851 N SER A 61 -6.168 21.005 -11.608 1.00 0.00 N ATOM 852 CA SER A 61 -5.682 21.256 -10.221 1.00 0.00 C ATOM 853 C SER A 61 -4.159 21.116 -10.175 1.00 0.00 C ATOM 854 O SER A 61 -3.579 20.296 -10.859 1.00 0.00 O ATOM 855 CB SER A 61 -6.313 20.242 -9.269 1.00 0.00 C ATOM 856 OG SER A 61 -7.656 19.998 -9.664 1.00 0.00 O ATOM 0 H SER A 61 -6.470 20.049 -11.798 1.00 0.00 H new ATOM 0 HA SER A 61 -5.962 22.265 -9.919 1.00 0.00 H new ATOM 0 HB2 SER A 61 -5.744 19.312 -9.281 1.00 0.00 H new ATOM 0 HB3 SER A 61 -6.286 20.620 -8.247 1.00 0.00 H new ATOM 0 HG SER A 61 -8.063 19.346 -9.056 1.00 0.00 H new ATOM 862 N ALA A 62 -3.507 21.908 -9.366 1.00 0.00 N ATOM 863 CA ALA A 62 -2.023 21.822 -9.266 1.00 0.00 C ATOM 864 C ALA A 62 -1.649 20.736 -8.257 1.00 0.00 C ATOM 865 O ALA A 62 -0.867 19.850 -8.542 1.00 0.00 O ATOM 866 CB ALA A 62 -1.468 23.166 -8.796 1.00 0.00 C ATOM 0 H ALA A 62 -3.941 22.612 -8.769 1.00 0.00 H new ATOM 0 HA ALA A 62 -1.603 21.576 -10.241 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.382 23.105 -8.722 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.740 23.942 -9.511 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -1.885 23.410 -7.819 1.00 0.00 H new ATOM 872 N ASP A 63 -2.205 20.797 -7.079 1.00 0.00 N ATOM 873 CA ASP A 63 -1.889 19.768 -6.050 1.00 0.00 C ATOM 874 C ASP A 63 -2.707 18.508 -6.336 1.00 0.00 C ATOM 875 O ASP A 63 -3.481 18.459 -7.271 1.00 0.00 O ATOM 876 CB ASP A 63 -2.245 20.310 -4.664 1.00 0.00 C ATOM 877 CG ASP A 63 -1.834 21.781 -4.570 1.00 0.00 C ATOM 878 OD1 ASP A 63 -0.667 22.035 -4.321 1.00 0.00 O ATOM 879 OD2 ASP A 63 -2.693 22.628 -4.750 1.00 0.00 O ATOM 0 H ASP A 63 -2.866 21.516 -6.784 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.826 19.528 -6.080 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -3.316 20.208 -4.486 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.737 19.730 -3.894 1.00 0.00 H new ATOM 884 N CYS A 64 -2.542 17.485 -5.544 1.00 0.00 N ATOM 885 CA CYS A 64 -3.311 16.232 -5.781 1.00 0.00 C ATOM 886 C CYS A 64 -4.134 15.890 -4.543 1.00 0.00 C ATOM 887 O CYS A 64 -3.592 15.641 -3.485 1.00 0.00 O ATOM 888 CB CYS A 64 -2.341 15.091 -6.090 1.00 0.00 C ATOM 889 SG CYS A 64 -3.252 13.531 -6.178 1.00 0.00 S ATOM 0 H CYS A 64 -1.909 17.463 -4.744 1.00 0.00 H new ATOM 0 HA CYS A 64 -3.984 16.374 -6.627 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.830 15.280 -7.034 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.573 15.033 -5.318 1.00 0.00 H new ATOM 894 N PRO A 65 -5.430 15.889 -4.719 1.00 0.00 N ATOM 895 CA PRO A 65 -6.372 15.580 -3.640 1.00 0.00 C ATOM 896 C PRO A 65 -6.442 14.070 -3.402 1.00 0.00 C ATOM 897 O PRO A 65 -5.559 13.328 -3.787 1.00 0.00 O ATOM 898 CB PRO A 65 -7.702 16.112 -4.170 1.00 0.00 C ATOM 899 CG PRO A 65 -7.576 16.186 -5.706 1.00 0.00 C ATOM 900 CD PRO A 65 -6.076 16.197 -6.017 1.00 0.00 C ATOM 0 HA PRO A 65 -6.090 16.021 -2.684 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -8.523 15.456 -3.881 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -7.918 17.095 -3.753 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -8.064 15.333 -6.177 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -8.059 17.083 -6.093 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -5.821 15.455 -6.774 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -5.756 17.166 -6.400 1.00 0.00 H new ATOM 908 N ARG A 66 -7.487 13.607 -2.772 1.00 0.00 N ATOM 909 CA ARG A 66 -7.612 12.147 -2.509 1.00 0.00 C ATOM 910 C ARG A 66 -8.877 11.617 -3.186 1.00 0.00 C ATOM 911 O ARG A 66 -9.864 12.315 -3.313 1.00 0.00 O ATOM 912 CB ARG A 66 -7.700 11.904 -1.001 1.00 0.00 C ATOM 913 CG ARG A 66 -6.450 11.158 -0.531 1.00 0.00 C ATOM 914 CD ARG A 66 -6.797 10.294 0.681 1.00 0.00 C ATOM 915 NE ARG A 66 -5.930 10.675 1.832 1.00 0.00 N ATOM 916 CZ ARG A 66 -6.054 10.057 2.973 1.00 0.00 C ATOM 917 NH1 ARG A 66 -6.402 8.799 2.997 1.00 0.00 N ATOM 918 NH2 ARG A 66 -5.834 10.696 4.090 1.00 0.00 N ATOM 0 H ARG A 66 -8.259 14.178 -2.428 1.00 0.00 H new ATOM 0 HA ARG A 66 -6.740 11.629 -2.908 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -7.790 12.854 -0.473 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -8.592 11.324 -0.767 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -6.062 10.534 -1.336 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -5.665 11.869 -0.272 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -7.847 10.424 0.945 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -6.657 9.240 0.441 1.00 0.00 H new ATOM 0 HE ARG A 66 -5.240 11.419 1.727 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -6.576 8.301 2.124 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -6.500 8.314 3.889 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -5.565 11.680 4.070 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -5.931 10.212 4.982 1.00 0.00 H new ATOM 932 N TYR A 67 -8.860 10.387 -3.618 1.00 0.00 N ATOM 933 CA TYR A 67 -10.064 9.817 -4.282 1.00 0.00 C ATOM 934 C TYR A 67 -10.795 8.896 -3.304 1.00 0.00 C ATOM 935 O TYR A 67 -11.998 8.963 -3.155 1.00 0.00 O ATOM 936 CB TYR A 67 -9.641 9.017 -5.515 1.00 0.00 C ATOM 937 CG TYR A 67 -10.838 8.284 -6.069 1.00 0.00 C ATOM 938 CD1 TYR A 67 -12.024 8.982 -6.327 1.00 0.00 C ATOM 939 CD2 TYR A 67 -10.766 6.909 -6.326 1.00 0.00 C ATOM 940 CE1 TYR A 67 -13.137 8.307 -6.840 1.00 0.00 C ATOM 941 CE2 TYR A 67 -11.880 6.233 -6.839 1.00 0.00 C ATOM 942 CZ TYR A 67 -13.065 6.934 -7.098 1.00 0.00 C ATOM 943 OH TYR A 67 -14.163 6.269 -7.606 1.00 0.00 O ATOM 0 H TYR A 67 -8.065 9.753 -3.540 1.00 0.00 H new ATOM 0 HA TYR A 67 -10.727 10.627 -4.587 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -9.227 9.684 -6.271 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -8.856 8.308 -5.251 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -12.080 10.042 -6.130 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -9.851 6.370 -6.128 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -14.052 8.846 -7.037 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -11.826 5.172 -7.035 1.00 0.00 H new ATOM 0 HH TYR A 67 -13.944 5.322 -7.728 1.00 0.00 H new ATOM 953 N HIS A 68 -10.077 8.038 -2.634 1.00 0.00 N ATOM 954 CA HIS A 68 -10.732 7.116 -1.664 1.00 0.00 C ATOM 955 C HIS A 68 -11.470 6.015 -2.428 1.00 0.00 C ATOM 956 O HIS A 68 -12.615 5.755 -2.095 1.00 0.00 O ATOM 957 CB HIS A 68 -11.729 7.903 -0.812 1.00 0.00 C ATOM 958 CG HIS A 68 -11.925 7.202 0.504 1.00 0.00 C ATOM 959 ND1 HIS A 68 -13.144 6.654 0.876 1.00 0.00 N ATOM 960 CD2 HIS A 68 -11.068 6.953 1.547 1.00 0.00 C ATOM 961 CE1 HIS A 68 -12.987 6.108 2.096 1.00 0.00 C ATOM 962 NE2 HIS A 68 -11.740 6.261 2.551 1.00 0.00 N ATOM 963 OXT HIS A 68 -10.878 5.451 -3.334 1.00 0.00 O ATOM 0 H HIS A 68 -9.066 7.935 -2.716 1.00 0.00 H new ATOM 0 HA HIS A 68 -9.977 6.666 -1.019 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -11.362 8.916 -0.646 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -12.681 7.991 -1.335 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -10.030 7.249 1.583 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -13.773 5.607 2.641 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -11.362 5.940 3.442 1.00 0.00 H new TER 971 HIS A 68