USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 432 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 18 TYR OH : rot 180:sc= 0.0408 USER MOD Set 1.2: A 53 THR OG1 : rot -93:sc= 1.7 USER MOD Single : A 12 TYR OH : rot 163:sc= 0.0676 USER MOD Single : A 14 GLN : amide:sc= -0.529 K(o=-0.53,f=-1.5) USER MOD Single : A 15 SER OG : rot 7:sc= 0.12 USER MOD Single : A 19 THR OG1 : rot -120:sc= -0.24 USER MOD Single : A 22 HIS : no HD1:sc= -1.17 K(o=-1.2,f=0.025) USER MOD Single : A 23 ASN : amide:sc= -3.81! C(o=-3.8!,f=-13!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.104 USER MOD Single : A 35 TYR OH : rot 101:sc= -0.279 USER MOD Single : A 36 THR OG1 : rot 45:sc= -1.13 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 GLN : amide:sc= -0.129 K(o=-0.13,f=-1.4) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot -136:sc= -2.62! USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 5 4.747 6.920 7.777 1.00 10.00 N ATOM 46 CA PRO A 5 4.555 5.476 7.629 1.00 10.00 C ATOM 47 C PRO A 5 5.609 4.858 6.723 1.00 10.00 C ATOM 48 O PRO A 5 6.043 5.478 5.748 1.00 10.00 O ATOM 49 CB PRO A 5 3.165 5.352 6.998 1.00 10.00 C ATOM 50 CG PRO A 5 2.941 6.653 6.311 1.00 10.00 C ATOM 51 CD PRO A 5 3.665 7.689 7.130 1.00 10.00 C ATOM 0 HA PRO A 5 4.643 4.952 8.581 1.00 10.00 H new ATOM 0 HB2 PRO A 5 3.123 4.521 6.294 1.00 10.00 H new ATOM 0 HB3 PRO A 5 2.402 5.168 7.755 1.00 10.00 H new ATOM 0 HG2 PRO A 5 3.324 6.626 5.291 1.00 10.00 H new ATOM 0 HG3 PRO A 5 1.877 6.881 6.246 1.00 10.00 H new ATOM 0 HD2 PRO A 5 4.060 8.491 6.506 1.00 10.00 H new ATOM 0 HD3 PRO A 5 3.007 8.152 7.865 1.00 10.00 H new ATOM 59 N VAL A 6 6.023 3.646 7.074 1.00 10.00 N ATOM 60 CA VAL A 6 6.996 2.869 6.305 1.00 10.00 C ATOM 61 C VAL A 6 8.313 3.655 6.118 1.00 10.00 C ATOM 62 O VAL A 6 8.701 4.439 6.985 1.00 10.00 O ATOM 63 CB VAL A 6 6.397 2.358 4.941 1.00 10.00 C ATOM 64 CG1 VAL A 6 4.941 1.997 5.093 1.00 10.00 C ATOM 65 CG2 VAL A 6 6.547 3.330 3.790 1.00 10.00 C ATOM 0 H VAL A 6 5.690 3.167 7.911 1.00 10.00 H new ATOM 0 HA VAL A 6 7.237 1.976 6.882 1.00 10.00 H new ATOM 0 HB VAL A 6 6.987 1.476 4.690 1.00 10.00 H new ATOM 0 HG11 VAL A 6 4.551 1.647 4.137 1.00 10.00 H new ATOM 0 HG12 VAL A 6 4.838 1.208 5.838 1.00 10.00 H new ATOM 0 HG13 VAL A 6 4.380 2.875 5.414 1.00 10.00 H new ATOM 0 HG21 VAL A 6 6.108 2.899 2.890 1.00 10.00 H new ATOM 0 HG22 VAL A 6 6.037 4.262 4.032 1.00 10.00 H new ATOM 0 HG23 VAL A 6 7.605 3.530 3.618 1.00 10.00 H new ATOM 75 N ALA A 7 9.005 3.400 5.014 1.00 10.00 N ATOM 76 CA ALA A 7 10.252 4.069 4.648 1.00 10.00 C ATOM 77 C ALA A 7 10.132 5.606 4.550 1.00 10.00 C ATOM 78 O ALA A 7 11.113 6.284 4.247 1.00 10.00 O ATOM 79 CB ALA A 7 10.706 3.506 3.315 1.00 10.00 C ATOM 0 H ALA A 7 8.708 2.704 4.329 1.00 10.00 H new ATOM 0 HA ALA A 7 10.975 3.879 5.441 1.00 10.00 H new ATOM 0 HB1 ALA A 7 11.637 3.987 3.015 1.00 10.00 H new ATOM 0 HB2 ALA A 7 10.867 2.432 3.409 1.00 10.00 H new ATOM 0 HB3 ALA A 7 9.941 3.693 2.561 1.00 10.00 H new ATOM 85 N GLU A 8 8.926 6.131 4.770 1.00 10.00 N ATOM 86 CA GLU A 8 8.636 7.575 4.751 1.00 10.00 C ATOM 87 C GLU A 8 8.616 8.162 3.335 1.00 10.00 C ATOM 88 O GLU A 8 7.904 9.128 3.074 1.00 10.00 O ATOM 89 CB GLU A 8 9.610 8.356 5.640 1.00 10.00 C ATOM 90 CG GLU A 8 9.551 7.936 7.095 1.00 10.00 C ATOM 91 CD GLU A 8 10.149 8.963 8.029 1.00 10.00 C ATOM 92 OE1 GLU A 8 9.410 9.868 8.466 1.00 10.00 O ATOM 93 OE2 GLU A 8 11.358 8.870 8.326 1.00 10.00 O ATOM 0 H GLU A 8 8.105 5.559 4.970 1.00 10.00 H new ATOM 0 HA GLU A 8 7.630 7.683 5.157 1.00 10.00 H new ATOM 0 HB2 GLU A 8 10.625 8.216 5.268 1.00 10.00 H new ATOM 0 HB3 GLU A 8 9.387 9.420 5.566 1.00 10.00 H new ATOM 0 HG2 GLU A 8 8.513 7.759 7.375 1.00 10.00 H new ATOM 0 HG3 GLU A 8 10.080 6.990 7.217 1.00 10.00 H new ATOM 100 N CYS A 9 9.385 7.580 2.421 1.00 10.00 N ATOM 101 CA CYS A 9 9.478 8.108 1.057 1.00 10.00 C ATOM 102 C CYS A 9 8.294 7.677 0.194 1.00 10.00 C ATOM 103 O CYS A 9 8.109 8.187 -0.909 1.00 10.00 O ATOM 104 CB CYS A 9 10.758 7.638 0.368 1.00 10.00 C ATOM 105 SG CYS A 9 12.312 8.209 1.119 1.00 10.00 S ATOM 0 H CYS A 9 9.950 6.749 2.594 1.00 10.00 H new ATOM 0 HA CYS A 9 9.479 9.194 1.155 1.00 10.00 H new ATOM 0 HB2 CYS A 9 10.762 6.548 0.353 1.00 10.00 H new ATOM 0 HB3 CYS A 9 10.734 7.971 -0.670 1.00 10.00 H new ATOM 110 N VAL A 10 7.514 6.723 0.678 1.00 10.00 N ATOM 111 CA VAL A 10 6.417 6.177 -0.114 1.00 10.00 C ATOM 112 C VAL A 10 5.110 6.880 0.266 1.00 10.00 C ATOM 113 O VAL A 10 4.874 7.168 1.440 1.00 10.00 O ATOM 114 CB VAL A 10 6.297 4.633 0.050 1.00 10.00 C ATOM 115 CG1 VAL A 10 7.506 4.061 0.770 1.00 10.00 C ATOM 116 CG2 VAL A 10 5.012 4.220 0.753 1.00 10.00 C ATOM 0 H VAL A 10 7.616 6.312 1.606 1.00 10.00 H new ATOM 0 HA VAL A 10 6.627 6.363 -1.167 1.00 10.00 H new ATOM 0 HB VAL A 10 6.262 4.217 -0.957 1.00 10.00 H new ATOM 0 HG11 VAL A 10 7.393 2.981 0.869 1.00 10.00 H new ATOM 0 HG12 VAL A 10 8.408 4.280 0.198 1.00 10.00 H new ATOM 0 HG13 VAL A 10 7.586 4.510 1.760 1.00 10.00 H new ATOM 0 HG21 VAL A 10 4.979 3.134 0.842 1.00 10.00 H new ATOM 0 HG22 VAL A 10 4.981 4.666 1.747 1.00 10.00 H new ATOM 0 HG23 VAL A 10 4.154 4.563 0.175 1.00 10.00 H new ATOM 126 N GLU A 11 4.269 7.172 -0.717 1.00 10.00 N ATOM 127 CA GLU A 11 3.049 7.921 -0.460 1.00 10.00 C ATOM 128 C GLU A 11 1.884 7.330 -1.257 1.00 10.00 C ATOM 129 O GLU A 11 1.953 7.247 -2.480 1.00 10.00 O ATOM 130 CB GLU A 11 3.262 9.394 -0.836 1.00 10.00 C ATOM 131 CG GLU A 11 2.044 10.274 -0.619 1.00 10.00 C ATOM 132 CD GLU A 11 2.297 11.719 -1.002 1.00 10.00 C ATOM 133 OE1 GLU A 11 2.224 12.038 -2.205 1.00 10.00 O ATOM 134 OE2 GLU A 11 2.574 12.544 -0.107 1.00 10.00 O ATOM 0 H GLU A 11 4.408 6.904 -1.691 1.00 10.00 H new ATOM 0 HA GLU A 11 2.806 7.855 0.600 1.00 10.00 H new ATOM 0 HB2 GLU A 11 4.092 9.790 -0.251 1.00 10.00 H new ATOM 0 HB3 GLU A 11 3.555 9.451 -1.884 1.00 10.00 H new ATOM 0 HG2 GLU A 11 1.211 9.887 -1.205 1.00 10.00 H new ATOM 0 HG3 GLU A 11 1.747 10.226 0.429 1.00 10.00 H new ATOM 141 N TYR A 12 0.838 6.883 -0.570 1.00 10.00 N ATOM 142 CA TYR A 12 -0.330 6.326 -1.256 1.00 10.00 C ATOM 143 C TYR A 12 -1.420 7.361 -1.490 1.00 10.00 C ATOM 144 O TYR A 12 -1.356 8.491 -1.003 1.00 10.00 O ATOM 145 CB TYR A 12 -0.905 5.108 -0.505 1.00 10.00 C ATOM 146 CG TYR A 12 -1.390 5.348 0.918 1.00 10.00 C ATOM 147 CD1 TYR A 12 -1.654 6.643 1.341 1.00 10.00 C ATOM 148 CD2 TYR A 12 -1.578 4.315 1.832 1.00 10.00 C ATOM 149 CE1 TYR A 12 -2.088 6.908 2.620 1.00 10.00 C ATOM 150 CE2 TYR A 12 -2.013 4.569 3.117 1.00 10.00 C ATOM 151 CZ TYR A 12 -2.286 5.709 3.527 1.00 10.00 C ATOM 152 OH TYR A 12 -2.694 6.111 4.791 1.00 10.00 O ATOM 0 H TYR A 12 0.771 6.893 0.448 1.00 10.00 H new ATOM 0 HA TYR A 12 0.026 5.996 -2.232 1.00 10.00 H new ATOM 0 HB2 TYR A 12 -1.738 4.712 -1.086 1.00 10.00 H new ATOM 0 HB3 TYR A 12 -0.139 4.333 -0.477 1.00 10.00 H new ATOM 0 HD1 TYR A 12 -1.516 7.462 0.651 1.00 10.00 H new ATOM 0 HD2 TYR A 12 -1.380 3.297 1.530 1.00 10.00 H new ATOM 0 HE1 TYR A 12 -2.277 7.916 2.959 1.00 10.00 H new ATOM 0 HE2 TYR A 12 -2.121 3.738 3.798 1.00 10.00 H new ATOM 0 HH TYR A 12 -3.069 5.345 5.273 1.00 10.00 H new ATOM 162 N PHE A 13 -2.403 6.945 -2.262 1.00 10.00 N ATOM 163 CA PHE A 13 -3.615 7.703 -2.480 1.00 10.00 C ATOM 164 C PHE A 13 -4.739 6.700 -2.715 1.00 10.00 C ATOM 165 O PHE A 13 -4.499 5.491 -2.677 1.00 10.00 O ATOM 166 CB PHE A 13 -3.447 8.646 -3.678 1.00 10.00 C ATOM 167 CG PHE A 13 -4.508 9.706 -3.782 1.00 10.00 C ATOM 168 CD1 PHE A 13 -4.572 10.735 -2.854 1.00 10.00 C ATOM 169 CD2 PHE A 13 -5.439 9.676 -4.807 1.00 10.00 C ATOM 170 CE1 PHE A 13 -5.543 11.713 -2.947 1.00 10.00 C ATOM 171 CE2 PHE A 13 -6.413 10.652 -4.905 1.00 10.00 C ATOM 172 CZ PHE A 13 -6.465 11.672 -3.972 1.00 10.00 C ATOM 0 H PHE A 13 -2.381 6.057 -2.763 1.00 10.00 H new ATOM 0 HA PHE A 13 -3.847 8.327 -1.617 1.00 10.00 H new ATOM 0 HB2 PHE A 13 -2.472 9.129 -3.612 1.00 10.00 H new ATOM 0 HB3 PHE A 13 -3.449 8.055 -4.594 1.00 10.00 H new ATOM 0 HD1 PHE A 13 -3.854 10.772 -2.049 1.00 10.00 H new ATOM 0 HD2 PHE A 13 -5.404 8.881 -5.538 1.00 10.00 H new ATOM 0 HE1 PHE A 13 -5.580 12.509 -2.218 1.00 10.00 H new ATOM 0 HE2 PHE A 13 -7.133 10.618 -5.709 1.00 10.00 H new ATOM 0 HZ PHE A 13 -7.226 12.435 -4.046 1.00 10.00 H new ATOM 182 N GLN A 14 -5.954 7.166 -2.939 1.00 10.00 N ATOM 183 CA GLN A 14 -7.052 6.252 -3.188 1.00 10.00 C ATOM 184 C GLN A 14 -7.788 6.613 -4.475 1.00 10.00 C ATOM 185 O GLN A 14 -8.367 7.699 -4.606 1.00 10.00 O ATOM 186 CB GLN A 14 -8.025 6.190 -1.994 1.00 10.00 C ATOM 187 CG GLN A 14 -8.756 7.494 -1.675 1.00 10.00 C ATOM 188 CD GLN A 14 -7.874 8.548 -1.035 1.00 10.00 C ATOM 189 OE1 GLN A 14 -6.914 8.236 -0.337 1.00 10.00 O ATOM 190 NE2 GLN A 14 -8.205 9.807 -1.260 1.00 10.00 N ATOM 0 H GLN A 14 -6.203 8.155 -2.954 1.00 10.00 H new ATOM 0 HA GLN A 14 -6.623 5.258 -3.312 1.00 10.00 H new ATOM 0 HB2 GLN A 14 -8.767 5.416 -2.192 1.00 10.00 H new ATOM 0 HB3 GLN A 14 -7.469 5.879 -1.110 1.00 10.00 H new ATOM 0 HG2 GLN A 14 -9.179 7.897 -2.595 1.00 10.00 H new ATOM 0 HG3 GLN A 14 -9.591 7.278 -1.008 1.00 10.00 H new ATOM 0 HE21 GLN A 14 -9.011 10.026 -1.846 1.00 10.00 H new ATOM 0 HE22 GLN A 14 -7.655 10.560 -0.847 1.00 10.00 H new ATOM 199 N SER A 15 -7.741 5.706 -5.434 1.00 10.00 N ATOM 200 CA SER A 15 -8.508 5.839 -6.648 1.00 10.00 C ATOM 201 C SER A 15 -9.420 4.622 -6.776 1.00 10.00 C ATOM 202 O SER A 15 -9.064 3.628 -7.407 1.00 10.00 O ATOM 203 CB SER A 15 -7.571 5.971 -7.854 1.00 10.00 C ATOM 204 OG SER A 15 -8.282 6.336 -9.025 1.00 10.00 O ATOM 0 H SER A 15 -7.171 4.861 -5.389 1.00 10.00 H new ATOM 0 HA SER A 15 -9.120 6.740 -6.616 1.00 10.00 H new ATOM 0 HB2 SER A 15 -6.807 6.719 -7.643 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.054 5.026 -8.020 1.00 10.00 H new ATOM 0 HG SER A 15 -9.213 6.537 -8.793 1.00 10.00 H new ATOM 210 N TRP A 16 -10.574 4.702 -6.114 1.00 10.00 N ATOM 211 CA TRP A 16 -11.511 3.584 -6.013 1.00 10.00 C ATOM 212 C TRP A 16 -10.852 2.373 -5.350 1.00 10.00 C ATOM 213 O TRP A 16 -10.615 2.376 -4.141 1.00 10.00 O ATOM 214 CB TRP A 16 -12.082 3.208 -7.386 1.00 10.00 C ATOM 215 CG TRP A 16 -13.054 4.213 -7.921 1.00 10.00 C ATOM 216 CD1 TRP A 16 -14.402 4.232 -7.708 1.00 10.00 C ATOM 217 CD2 TRP A 16 -12.765 5.336 -8.763 1.00 10.00 C ATOM 218 NE1 TRP A 16 -14.965 5.303 -8.352 1.00 10.00 N ATOM 219 CE2 TRP A 16 -13.983 5.998 -9.007 1.00 10.00 C ATOM 220 CE3 TRP A 16 -11.593 5.853 -9.328 1.00 10.00 C ATOM 221 CZ2 TRP A 16 -14.063 7.145 -9.792 1.00 10.00 C ATOM 222 CZ3 TRP A 16 -11.675 6.991 -10.107 1.00 10.00 C ATOM 223 CH2 TRP A 16 -12.902 7.626 -10.333 1.00 10.00 C ATOM 0 H TRP A 16 -10.886 5.545 -5.632 1.00 10.00 H new ATOM 0 HA TRP A 16 -12.340 3.907 -5.383 1.00 10.00 H new ATOM 0 HB2 TRP A 16 -11.261 3.095 -8.094 1.00 10.00 H new ATOM 0 HB3 TRP A 16 -12.576 2.239 -7.313 1.00 10.00 H new ATOM 0 HD1 TRP A 16 -14.946 3.509 -7.118 1.00 10.00 H new ATOM 0 HE1 TRP A 16 -15.956 5.544 -8.345 1.00 10.00 H new ATOM 0 HE3 TRP A 16 -10.642 5.371 -9.158 1.00 10.00 H new ATOM 0 HZ2 TRP A 16 -15.008 7.638 -9.968 1.00 10.00 H new ATOM 0 HZ3 TRP A 16 -10.777 7.398 -10.549 1.00 10.00 H new ATOM 0 HH2 TRP A 16 -12.933 8.514 -10.947 1.00 10.00 H new ATOM 234 N ARG A 17 -10.519 1.357 -6.143 1.00 10.00 N ATOM 235 CA ARG A 17 -9.937 0.123 -5.611 1.00 10.00 C ATOM 236 C ARG A 17 -8.430 0.095 -5.875 1.00 10.00 C ATOM 237 O ARG A 17 -7.800 -0.960 -5.899 1.00 10.00 O ATOM 238 CB ARG A 17 -10.626 -1.096 -6.243 1.00 10.00 C ATOM 239 CG ARG A 17 -10.228 -2.432 -5.629 1.00 10.00 C ATOM 240 CD ARG A 17 -10.857 -3.592 -6.378 1.00 10.00 C ATOM 241 NE ARG A 17 -10.325 -4.881 -5.939 1.00 10.00 N ATOM 242 CZ ARG A 17 -10.867 -6.058 -6.246 1.00 10.00 C ATOM 243 NH1 ARG A 17 -11.961 -6.117 -6.997 1.00 10.00 N ATOM 244 NH2 ARG A 17 -10.309 -7.175 -5.800 1.00 10.00 N ATOM 0 H ARG A 17 -10.641 1.362 -7.156 1.00 10.00 H new ATOM 0 HA ARG A 17 -10.095 0.088 -4.533 1.00 10.00 H new ATOM 0 HB2 ARG A 17 -11.706 -0.975 -6.152 1.00 10.00 H new ATOM 0 HB3 ARG A 17 -10.396 -1.116 -7.308 1.00 10.00 H new ATOM 0 HG2 ARG A 17 -9.143 -2.533 -5.644 1.00 10.00 H new ATOM 0 HG3 ARG A 17 -10.537 -2.461 -4.584 1.00 10.00 H new ATOM 0 HD2 ARG A 17 -11.937 -3.576 -6.230 1.00 10.00 H new ATOM 0 HD3 ARG A 17 -10.680 -3.472 -7.447 1.00 10.00 H new ATOM 0 HE ARG A 17 -9.485 -4.879 -5.361 1.00 10.00 H new ATOM 0 HH11 ARG A 17 -12.390 -5.258 -7.342 1.00 10.00 H new ATOM 0 HH12 ARG A 17 -12.372 -7.021 -7.229 1.00 10.00 H new ATOM 0 HH21 ARG A 17 -9.468 -7.130 -5.224 1.00 10.00 H new ATOM 0 HH22 ARG A 17 -10.721 -8.079 -6.033 1.00 10.00 H new ATOM 258 N TYR A 18 -7.851 1.272 -6.022 1.00 10.00 N ATOM 259 CA TYR A 18 -6.441 1.402 -6.340 1.00 10.00 C ATOM 260 C TYR A 18 -5.781 2.318 -5.333 1.00 10.00 C ATOM 261 O TYR A 18 -5.868 3.538 -5.451 1.00 10.00 O ATOM 262 CB TYR A 18 -6.274 1.995 -7.742 1.00 10.00 C ATOM 263 CG TYR A 18 -5.040 1.551 -8.515 1.00 10.00 C ATOM 264 CD1 TYR A 18 -3.790 1.579 -7.901 1.00 10.00 C ATOM 265 CD2 TYR A 18 -5.105 1.104 -9.835 1.00 10.00 C ATOM 266 CE1 TYR A 18 -2.653 1.180 -8.571 1.00 10.00 C ATOM 267 CE2 TYR A 18 -3.970 0.710 -10.507 1.00 10.00 C ATOM 268 CZ TYR A 18 -2.822 0.728 -9.982 1.00 10.00 C ATOM 269 OH TYR A 18 -1.608 0.337 -10.532 1.00 10.00 O ATOM 0 H TYR A 18 -8.342 2.161 -5.925 1.00 10.00 H new ATOM 0 HA TYR A 18 -5.976 0.417 -6.306 1.00 10.00 H new ATOM 0 HB2 TYR A 18 -7.156 1.741 -8.329 1.00 10.00 H new ATOM 0 HB3 TYR A 18 -6.251 3.081 -7.654 1.00 10.00 H new ATOM 0 HD1 TYR A 18 -3.710 1.920 -6.879 1.00 10.00 H new ATOM 0 HD2 TYR A 18 -6.060 1.067 -10.337 1.00 10.00 H new ATOM 0 HE1 TYR A 18 -1.684 1.194 -8.095 1.00 10.00 H new ATOM 0 HE2 TYR A 18 -4.066 0.371 -11.528 1.00 10.00 H new ATOM 0 HH TYR A 18 -1.747 0.044 -11.457 1.00 10.00 H new ATOM 279 N THR A 19 -5.185 1.742 -4.312 1.00 10.00 N ATOM 280 CA THR A 19 -4.364 2.504 -3.403 1.00 10.00 C ATOM 281 C THR A 19 -2.945 2.574 -3.960 1.00 10.00 C ATOM 282 O THR A 19 -2.187 1.605 -3.890 1.00 10.00 O ATOM 283 CB THR A 19 -4.418 1.894 -1.983 1.00 10.00 C ATOM 284 OG1 THR A 19 -5.640 2.297 -1.358 1.00 10.00 O ATOM 285 CG2 THR A 19 -3.235 2.307 -1.116 1.00 10.00 C ATOM 0 H THR A 19 -5.255 0.748 -4.092 1.00 10.00 H new ATOM 0 HA THR A 19 -4.742 3.522 -3.314 1.00 10.00 H new ATOM 0 HB THR A 19 -4.369 0.810 -2.083 1.00 10.00 H new ATOM 0 HG1 THR A 19 -5.439 2.801 -0.542 1.00 10.00 H new ATOM 0 HG21 THR A 19 -3.328 1.848 -0.132 1.00 10.00 H new ATOM 0 HG22 THR A 19 -2.308 1.977 -1.584 1.00 10.00 H new ATOM 0 HG23 THR A 19 -3.222 3.392 -1.011 1.00 10.00 H new ATOM 293 N ASP A 20 -2.645 3.697 -4.605 1.00 10.00 N ATOM 294 CA ASP A 20 -1.366 3.902 -5.269 1.00 10.00 C ATOM 295 C ASP A 20 -0.314 4.445 -4.325 1.00 10.00 C ATOM 296 O ASP A 20 -0.308 5.628 -3.999 1.00 10.00 O ATOM 297 CB ASP A 20 -1.506 4.860 -6.459 1.00 10.00 C ATOM 298 CG ASP A 20 -2.316 6.112 -6.156 1.00 10.00 C ATOM 299 OD1 ASP A 20 -3.508 5.987 -5.807 1.00 10.00 O ATOM 300 OD2 ASP A 20 -1.762 7.227 -6.288 1.00 10.00 O ATOM 0 H ASP A 20 -3.283 4.489 -4.681 1.00 10.00 H new ATOM 0 HA ASP A 20 -1.046 2.922 -5.623 1.00 10.00 H new ATOM 0 HB2 ASP A 20 -0.511 5.156 -6.793 1.00 10.00 H new ATOM 0 HB3 ASP A 20 -1.975 4.328 -7.287 1.00 10.00 H new ATOM 305 N VAL A 21 0.596 3.589 -3.902 1.00 10.00 N ATOM 306 CA VAL A 21 1.713 4.042 -3.095 1.00 10.00 C ATOM 307 C VAL A 21 2.903 4.274 -3.999 1.00 10.00 C ATOM 308 O VAL A 21 3.468 3.347 -4.571 1.00 10.00 O ATOM 309 CB VAL A 21 2.048 3.096 -1.895 1.00 10.00 C ATOM 310 CG1 VAL A 21 1.225 1.820 -1.934 1.00 10.00 C ATOM 311 CG2 VAL A 21 3.532 2.764 -1.797 1.00 10.00 C ATOM 0 H VAL A 21 0.586 2.588 -4.100 1.00 10.00 H new ATOM 0 HA VAL A 21 1.429 4.981 -2.619 1.00 10.00 H new ATOM 0 HB VAL A 21 1.780 3.654 -0.998 1.00 10.00 H new ATOM 0 HG11 VAL A 21 1.488 1.191 -1.084 1.00 10.00 H new ATOM 0 HG12 VAL A 21 0.165 2.069 -1.887 1.00 10.00 H new ATOM 0 HG13 VAL A 21 1.430 1.283 -2.860 1.00 10.00 H new ATOM 0 HG21 VAL A 21 3.702 2.105 -0.946 1.00 10.00 H new ATOM 0 HG22 VAL A 21 3.855 2.266 -2.711 1.00 10.00 H new ATOM 0 HG23 VAL A 21 4.102 3.683 -1.664 1.00 10.00 H new ATOM 321 N HIS A 22 3.199 5.541 -4.202 1.00 10.00 N ATOM 322 CA HIS A 22 4.352 5.933 -4.977 1.00 10.00 C ATOM 323 C HIS A 22 5.516 6.256 -4.066 1.00 10.00 C ATOM 324 O HIS A 22 5.467 7.205 -3.286 1.00 10.00 O ATOM 325 CB HIS A 22 4.047 7.119 -5.907 1.00 10.00 C ATOM 326 CG HIS A 22 3.071 8.124 -5.369 1.00 10.00 C ATOM 327 ND1 HIS A 22 3.443 9.312 -4.781 1.00 10.00 N ATOM 328 CD2 HIS A 22 1.718 8.119 -5.378 1.00 10.00 C ATOM 329 CE1 HIS A 22 2.361 9.992 -4.453 1.00 10.00 C ATOM 330 NE2 HIS A 22 1.301 9.291 -4.805 1.00 10.00 N ATOM 0 H HIS A 22 2.651 6.320 -3.837 1.00 10.00 H new ATOM 0 HA HIS A 22 4.622 5.088 -5.610 1.00 10.00 H new ATOM 0 HB2 HIS A 22 4.982 7.631 -6.134 1.00 10.00 H new ATOM 0 HB3 HIS A 22 3.660 6.730 -6.849 1.00 10.00 H new ATOM 0 HD2 HIS A 22 1.084 7.335 -5.766 1.00 10.00 H new ATOM 0 HE1 HIS A 22 2.346 10.961 -3.976 1.00 10.00 H new ATOM 0 HE2 HIS A 22 0.330 9.575 -4.672 1.00 10.00 H new ATOM 339 N ASN A 23 6.546 5.439 -4.143 1.00 10.00 N ATOM 340 CA ASN A 23 7.753 5.670 -3.375 1.00 10.00 C ATOM 341 C ASN A 23 8.605 6.740 -4.063 1.00 10.00 C ATOM 342 O ASN A 23 8.536 6.898 -5.277 1.00 10.00 O ATOM 343 CB ASN A 23 8.547 4.367 -3.222 1.00 10.00 C ATOM 344 CG ASN A 23 9.940 4.576 -2.649 1.00 10.00 C ATOM 345 OD1 ASN A 23 10.132 5.364 -1.726 1.00 10.00 O ATOM 346 ND2 ASN A 23 10.929 3.886 -3.207 1.00 10.00 N ATOM 0 H ASN A 23 6.572 4.606 -4.732 1.00 10.00 H new ATOM 0 HA ASN A 23 7.480 6.021 -2.380 1.00 10.00 H new ATOM 0 HB2 ASN A 23 7.994 3.686 -2.575 1.00 10.00 H new ATOM 0 HB3 ASN A 23 8.631 3.884 -4.196 1.00 10.00 H new ATOM 0 HD21 ASN A 23 11.885 4.002 -2.871 1.00 10.00 H new ATOM 0 HD22 ASN A 23 10.732 3.240 -3.972 1.00 10.00 H new ATOM 353 N GLY A 24 9.366 7.495 -3.288 1.00 10.00 N ATOM 354 CA GLY A 24 10.285 8.460 -3.863 1.00 10.00 C ATOM 355 C GLY A 24 11.676 8.353 -3.275 1.00 10.00 C ATOM 356 O GLY A 24 12.488 9.266 -3.409 1.00 10.00 O ATOM 0 H GLY A 24 9.366 7.459 -2.269 1.00 10.00 H new ATOM 0 HA2 GLY A 24 10.337 8.311 -4.941 1.00 10.00 H new ATOM 0 HA3 GLY A 24 9.900 9.467 -3.699 1.00 10.00 H new ATOM 360 N CYS A 25 11.946 7.241 -2.608 1.00 10.00 N ATOM 361 CA CYS A 25 13.271 6.962 -2.090 1.00 10.00 C ATOM 362 C CYS A 25 14.110 6.360 -3.202 1.00 10.00 C ATOM 363 O CYS A 25 13.572 5.771 -4.140 1.00 10.00 O ATOM 364 CB CYS A 25 13.217 6.002 -0.898 1.00 10.00 C ATOM 365 SG CYS A 25 13.652 6.722 0.736 1.00 10.00 S ATOM 0 H CYS A 25 11.257 6.514 -2.413 1.00 10.00 H new ATOM 0 HA CYS A 25 13.715 7.894 -1.740 1.00 10.00 H new ATOM 0 HB2 CYS A 25 12.210 5.589 -0.835 1.00 10.00 H new ATOM 0 HB3 CYS A 25 13.891 5.169 -1.097 1.00 10.00 H new ATOM 370 N ALA A 26 15.411 6.511 -3.098 1.00 10.00 N ATOM 371 CA ALA A 26 16.321 6.049 -4.139 1.00 10.00 C ATOM 372 C ALA A 26 16.498 4.535 -4.124 1.00 10.00 C ATOM 373 O ALA A 26 17.110 3.965 -5.031 1.00 10.00 O ATOM 374 CB ALA A 26 17.665 6.741 -4.016 1.00 10.00 C ATOM 0 H ALA A 26 15.871 6.952 -2.301 1.00 10.00 H new ATOM 0 HA ALA A 26 15.871 6.311 -5.097 1.00 10.00 H new ATOM 0 HB1 ALA A 26 18.331 6.384 -4.801 1.00 10.00 H new ATOM 0 HB2 ALA A 26 17.530 7.818 -4.117 1.00 10.00 H new ATOM 0 HB3 ALA A 26 18.101 6.519 -3.042 1.00 10.00 H new ATOM 380 N ASP A 27 15.977 3.881 -3.098 1.00 10.00 N ATOM 381 CA ASP A 27 16.148 2.444 -2.956 1.00 10.00 C ATOM 382 C ASP A 27 14.816 1.722 -2.763 1.00 10.00 C ATOM 383 O ASP A 27 13.795 2.330 -2.424 1.00 10.00 O ATOM 384 CB ASP A 27 17.082 2.136 -1.788 1.00 10.00 C ATOM 385 CG ASP A 27 16.469 2.439 -0.434 1.00 10.00 C ATOM 386 OD1 ASP A 27 16.012 3.582 -0.233 1.00 10.00 O ATOM 387 OD2 ASP A 27 16.425 1.525 0.422 1.00 10.00 O ATOM 0 H ASP A 27 15.434 4.320 -2.354 1.00 10.00 H new ATOM 0 HA ASP A 27 16.589 2.078 -3.883 1.00 10.00 H new ATOM 0 HB2 ASP A 27 17.363 1.084 -1.824 1.00 10.00 H new ATOM 0 HB3 ASP A 27 17.998 2.715 -1.902 1.00 10.00 H new ATOM 392 N ALA A 28 14.847 0.420 -3.028 1.00 10.00 N ATOM 393 CA ALA A 28 13.685 -0.451 -2.885 1.00 10.00 C ATOM 394 C ALA A 28 13.331 -0.677 -1.421 1.00 10.00 C ATOM 395 O ALA A 28 14.161 -1.141 -0.638 1.00 10.00 O ATOM 396 CB ALA A 28 13.951 -1.782 -3.577 1.00 10.00 C ATOM 0 H ALA A 28 15.685 -0.064 -3.350 1.00 10.00 H new ATOM 0 HA ALA A 28 12.833 0.039 -3.357 1.00 10.00 H new ATOM 0 HB1 ALA A 28 13.081 -2.429 -3.468 1.00 10.00 H new ATOM 0 HB2 ALA A 28 14.144 -1.609 -4.636 1.00 10.00 H new ATOM 0 HB3 ALA A 28 14.819 -2.261 -3.123 1.00 10.00 H new ATOM 402 N VAL A 29 12.096 -0.369 -1.057 1.00 10.00 N ATOM 403 CA VAL A 29 11.651 -0.547 0.317 1.00 10.00 C ATOM 404 C VAL A 29 10.402 -1.396 0.390 1.00 10.00 C ATOM 405 O VAL A 29 9.504 -1.276 -0.429 1.00 10.00 O ATOM 406 CB VAL A 29 11.382 0.791 1.035 1.00 10.00 C ATOM 407 CG1 VAL A 29 12.654 1.616 1.151 1.00 10.00 C ATOM 408 CG2 VAL A 29 10.303 1.589 0.327 1.00 10.00 C ATOM 0 H VAL A 29 11.387 0.003 -1.689 1.00 10.00 H new ATOM 0 HA VAL A 29 12.472 -1.053 0.825 1.00 10.00 H new ATOM 0 HB VAL A 29 11.030 0.555 2.039 1.00 10.00 H new ATOM 0 HG11 VAL A 29 12.434 2.554 1.661 1.00 10.00 H new ATOM 0 HG12 VAL A 29 13.398 1.059 1.720 1.00 10.00 H new ATOM 0 HG13 VAL A 29 13.043 1.827 0.155 1.00 10.00 H new ATOM 0 HG21 VAL A 29 10.137 2.527 0.858 1.00 10.00 H new ATOM 0 HG22 VAL A 29 10.619 1.801 -0.695 1.00 10.00 H new ATOM 0 HG23 VAL A 29 9.378 1.013 0.309 1.00 10.00 H new ATOM 418 N SER A 30 10.344 -2.246 1.389 1.00 10.00 N ATOM 419 CA SER A 30 9.216 -3.131 1.556 1.00 10.00 C ATOM 420 C SER A 30 8.170 -2.452 2.408 1.00 10.00 C ATOM 421 O SER A 30 8.449 -1.998 3.515 1.00 10.00 O ATOM 422 CB SER A 30 9.684 -4.438 2.180 1.00 10.00 C ATOM 423 OG SER A 30 10.820 -4.940 1.493 1.00 10.00 O ATOM 0 H SER A 30 11.068 -2.343 2.101 1.00 10.00 H new ATOM 0 HA SER A 30 8.769 -3.361 0.589 1.00 10.00 H new ATOM 0 HB2 SER A 30 9.928 -4.279 3.230 1.00 10.00 H new ATOM 0 HB3 SER A 30 8.879 -5.172 2.147 1.00 10.00 H new ATOM 0 HG SER A 30 11.109 -5.779 1.908 1.00 10.00 H new ATOM 429 N VAL A 31 6.984 -2.331 1.856 1.00 10.00 N ATOM 430 CA VAL A 31 5.898 -1.684 2.540 1.00 10.00 C ATOM 431 C VAL A 31 4.726 -2.648 2.712 1.00 10.00 C ATOM 432 O VAL A 31 4.564 -3.593 1.951 1.00 10.00 O ATOM 433 CB VAL A 31 5.438 -0.409 1.780 1.00 10.00 C ATOM 434 CG1 VAL A 31 6.627 0.296 1.125 1.00 10.00 C ATOM 435 CG2 VAL A 31 4.361 -0.726 0.738 1.00 10.00 C ATOM 0 H VAL A 31 6.750 -2.677 0.926 1.00 10.00 H new ATOM 0 HA VAL A 31 6.254 -1.382 3.525 1.00 10.00 H new ATOM 0 HB VAL A 31 4.998 0.264 2.516 1.00 10.00 H new ATOM 0 HG11 VAL A 31 6.278 1.185 0.600 1.00 10.00 H new ATOM 0 HG12 VAL A 31 7.346 0.586 1.892 1.00 10.00 H new ATOM 0 HG13 VAL A 31 7.106 -0.380 0.416 1.00 10.00 H new ATOM 0 HG21 VAL A 31 4.066 0.191 0.229 1.00 10.00 H new ATOM 0 HG22 VAL A 31 4.756 -1.434 0.010 1.00 10.00 H new ATOM 0 HG23 VAL A 31 3.493 -1.161 1.233 1.00 10.00 H new ATOM 445 N THR A 32 3.946 -2.407 3.738 1.00 10.00 N ATOM 446 CA THR A 32 2.750 -3.176 4.024 1.00 10.00 C ATOM 447 C THR A 32 1.580 -2.225 4.273 1.00 10.00 C ATOM 448 O THR A 32 1.791 -1.060 4.601 1.00 10.00 O ATOM 449 CB THR A 32 2.945 -4.124 5.246 1.00 10.00 C ATOM 450 OG1 THR A 32 1.829 -4.047 6.136 1.00 10.00 O ATOM 451 CG2 THR A 32 4.215 -3.821 6.021 1.00 10.00 C ATOM 0 H THR A 32 4.123 -1.661 4.410 1.00 10.00 H new ATOM 0 HA THR A 32 2.538 -3.804 3.159 1.00 10.00 H new ATOM 0 HB THR A 32 3.026 -5.131 4.838 1.00 10.00 H new ATOM 0 HG1 THR A 32 1.973 -4.651 6.894 1.00 10.00 H new ATOM 0 HG21 THR A 32 4.302 -4.510 6.861 1.00 10.00 H new ATOM 0 HG22 THR A 32 5.078 -3.938 5.365 1.00 10.00 H new ATOM 0 HG23 THR A 32 4.178 -2.797 6.394 1.00 10.00 H new ATOM 459 N VAL A 33 0.357 -2.713 4.106 1.00 10.00 N ATOM 460 CA VAL A 33 -0.827 -1.889 4.274 1.00 10.00 C ATOM 461 C VAL A 33 -1.856 -2.606 5.115 1.00 10.00 C ATOM 462 O VAL A 33 -2.069 -3.809 4.971 1.00 10.00 O ATOM 463 CB VAL A 33 -1.485 -1.502 2.937 1.00 10.00 C ATOM 464 CG1 VAL A 33 -1.290 -0.028 2.636 1.00 10.00 C ATOM 465 CG2 VAL A 33 -0.940 -2.344 1.810 1.00 10.00 C ATOM 0 H VAL A 33 0.162 -3.682 3.853 1.00 10.00 H new ATOM 0 HA VAL A 33 -0.489 -0.977 4.766 1.00 10.00 H new ATOM 0 HB VAL A 33 -2.555 -1.691 3.027 1.00 10.00 H new ATOM 0 HG11 VAL A 33 -1.765 0.215 1.686 1.00 10.00 H new ATOM 0 HG12 VAL A 33 -1.740 0.568 3.430 1.00 10.00 H new ATOM 0 HG13 VAL A 33 -0.224 0.193 2.576 1.00 10.00 H new ATOM 0 HG21 VAL A 33 -1.419 -2.054 0.875 1.00 10.00 H new ATOM 0 HG22 VAL A 33 0.136 -2.191 1.729 1.00 10.00 H new ATOM 0 HG23 VAL A 33 -1.143 -3.396 2.011 1.00 10.00 H new ATOM 475 N GLU A 34 -2.488 -1.855 5.979 1.00 10.00 N ATOM 476 CA GLU A 34 -3.494 -2.387 6.863 1.00 10.00 C ATOM 477 C GLU A 34 -4.876 -1.962 6.370 1.00 10.00 C ATOM 478 O GLU A 34 -5.158 -0.765 6.280 1.00 10.00 O ATOM 479 CB GLU A 34 -3.224 -1.855 8.266 1.00 10.00 C ATOM 480 CG GLU A 34 -4.099 -2.468 9.347 1.00 10.00 C ATOM 481 CD GLU A 34 -3.947 -1.772 10.684 1.00 10.00 C ATOM 482 OE1 GLU A 34 -2.983 -2.075 11.417 1.00 10.00 O ATOM 483 OE2 GLU A 34 -4.798 -0.920 11.013 1.00 10.00 O ATOM 0 H GLU A 34 -2.320 -0.855 6.090 1.00 10.00 H new ATOM 0 HA GLU A 34 -3.462 -3.476 6.880 1.00 10.00 H new ATOM 0 HB2 GLU A 34 -2.178 -2.036 8.515 1.00 10.00 H new ATOM 0 HB3 GLU A 34 -3.370 -0.775 8.266 1.00 10.00 H new ATOM 0 HG2 GLU A 34 -5.142 -2.422 9.034 1.00 10.00 H new ATOM 0 HG3 GLU A 34 -3.846 -3.522 9.460 1.00 10.00 H new ATOM 490 N TYR A 35 -5.719 -2.929 6.001 1.00 10.00 N ATOM 491 CA TYR A 35 -7.060 -2.608 5.509 1.00 10.00 C ATOM 492 C TYR A 35 -8.073 -2.567 6.640 1.00 10.00 C ATOM 493 O TYR A 35 -7.883 -3.185 7.684 1.00 10.00 O ATOM 494 CB TYR A 35 -7.550 -3.593 4.436 1.00 10.00 C ATOM 495 CG TYR A 35 -6.576 -3.817 3.309 1.00 10.00 C ATOM 496 CD1 TYR A 35 -6.572 -2.973 2.215 1.00 10.00 C ATOM 497 CD2 TYR A 35 -5.677 -4.876 3.331 1.00 10.00 C ATOM 498 CE1 TYR A 35 -5.697 -3.168 1.170 1.00 10.00 C ATOM 499 CE2 TYR A 35 -4.801 -5.080 2.291 1.00 10.00 C ATOM 500 CZ TYR A 35 -4.817 -4.220 1.211 1.00 10.00 C ATOM 501 OH TYR A 35 -3.944 -4.413 0.168 1.00 10.00 O ATOM 0 H TYR A 35 -5.502 -3.925 6.032 1.00 10.00 H new ATOM 0 HA TYR A 35 -6.977 -1.620 5.056 1.00 10.00 H new ATOM 0 HB2 TYR A 35 -7.766 -4.551 4.910 1.00 10.00 H new ATOM 0 HB3 TYR A 35 -8.488 -3.224 4.022 1.00 10.00 H new ATOM 0 HD1 TYR A 35 -7.267 -2.147 2.179 1.00 10.00 H new ATOM 0 HD2 TYR A 35 -5.666 -5.548 4.176 1.00 10.00 H new ATOM 0 HE1 TYR A 35 -5.703 -2.497 0.324 1.00 10.00 H new ATOM 0 HE2 TYR A 35 -4.106 -5.906 2.319 1.00 10.00 H new ATOM 0 HH TYR A 35 -3.059 -4.072 0.415 1.00 10.00 H new ATOM 511 N THR A 36 -9.144 -1.824 6.401 1.00 10.00 N ATOM 512 CA THR A 36 -10.271 -1.721 7.317 1.00 10.00 C ATOM 513 C THR A 36 -10.705 -3.081 7.878 1.00 10.00 C ATOM 514 O THR A 36 -10.991 -3.209 9.069 1.00 10.00 O ATOM 515 CB THR A 36 -11.463 -1.046 6.600 1.00 10.00 C ATOM 516 OG1 THR A 36 -11.118 0.299 6.260 1.00 10.00 O ATOM 517 CG2 THR A 36 -12.725 -1.050 7.454 1.00 10.00 C ATOM 0 H THR A 36 -9.256 -1.268 5.553 1.00 10.00 H new ATOM 0 HA THR A 36 -9.946 -1.115 8.163 1.00 10.00 H new ATOM 0 HB THR A 36 -11.674 -1.621 5.698 1.00 10.00 H new ATOM 0 HG1 THR A 36 -10.217 0.318 5.875 1.00 10.00 H new ATOM 0 HG21 THR A 36 -13.535 -0.565 6.909 1.00 10.00 H new ATOM 0 HG22 THR A 36 -13.006 -2.078 7.683 1.00 10.00 H new ATOM 0 HG23 THR A 36 -12.538 -0.509 8.382 1.00 10.00 H new ATOM 525 N HIS A 37 -10.742 -4.100 7.030 1.00 10.00 N ATOM 526 CA HIS A 37 -11.124 -5.433 7.485 1.00 10.00 C ATOM 527 C HIS A 37 -9.895 -6.317 7.641 1.00 10.00 C ATOM 528 O HIS A 37 -9.303 -6.376 8.715 1.00 10.00 O ATOM 529 CB HIS A 37 -12.134 -6.086 6.535 1.00 10.00 C ATOM 530 CG HIS A 37 -13.512 -5.522 6.627 1.00 10.00 C ATOM 531 ND1 HIS A 37 -14.481 -6.037 7.455 1.00 10.00 N ATOM 532 CD2 HIS A 37 -14.083 -4.487 5.976 1.00 10.00 C ATOM 533 CE1 HIS A 37 -15.595 -5.347 7.309 1.00 10.00 C ATOM 534 NE2 HIS A 37 -15.378 -4.397 6.417 1.00 10.00 N ATOM 0 H HIS A 37 -10.516 -4.034 6.038 1.00 10.00 H new ATOM 0 HA HIS A 37 -11.605 -5.323 8.457 1.00 10.00 H new ATOM 0 HB2 HIS A 37 -11.776 -5.977 5.511 1.00 10.00 H new ATOM 0 HB3 HIS A 37 -12.176 -7.155 6.746 1.00 10.00 H new ATOM 0 HD2 HIS A 37 -13.609 -3.849 5.245 1.00 10.00 H new ATOM 0 HE1 HIS A 37 -16.524 -5.527 7.829 1.00 10.00 H new ATOM 0 HE2 HIS A 37 -16.063 -3.708 6.107 1.00 10.00 H new ATOM 543 N GLY A 38 -9.498 -6.975 6.560 1.00 10.00 N ATOM 544 CA GLY A 38 -8.360 -7.861 6.610 1.00 10.00 C ATOM 545 C GLY A 38 -8.254 -8.717 5.364 1.00 10.00 C ATOM 546 O GLY A 38 -9.236 -9.325 4.937 1.00 10.00 O ATOM 0 H GLY A 38 -9.948 -6.908 5.647 1.00 10.00 H new ATOM 0 HA2 GLY A 38 -7.448 -7.275 6.726 1.00 10.00 H new ATOM 0 HA3 GLY A 38 -8.439 -8.504 7.486 1.00 10.00 H new ATOM 550 N GLN A 39 -7.060 -8.746 4.790 1.00 10.00 N ATOM 551 CA GLN A 39 -6.756 -9.527 3.594 1.00 10.00 C ATOM 552 C GLN A 39 -5.260 -9.453 3.345 1.00 10.00 C ATOM 553 O GLN A 39 -4.619 -8.474 3.728 1.00 10.00 O ATOM 554 CB GLN A 39 -7.517 -9.001 2.365 1.00 10.00 C ATOM 555 CG GLN A 39 -8.642 -9.919 1.909 1.00 10.00 C ATOM 556 CD GLN A 39 -8.151 -11.313 1.555 1.00 10.00 C ATOM 557 OE1 GLN A 39 -7.014 -11.494 1.123 1.00 10.00 O ATOM 558 NE2 GLN A 39 -9.003 -12.307 1.742 1.00 10.00 N ATOM 0 H GLN A 39 -6.261 -8.221 5.145 1.00 10.00 H new ATOM 0 HA GLN A 39 -7.071 -10.558 3.754 1.00 10.00 H new ATOM 0 HB2 GLN A 39 -7.931 -8.020 2.596 1.00 10.00 H new ATOM 0 HB3 GLN A 39 -6.814 -8.865 1.543 1.00 10.00 H new ATOM 0 HG2 GLN A 39 -9.390 -9.991 2.699 1.00 10.00 H new ATOM 0 HG3 GLN A 39 -9.135 -9.480 1.042 1.00 10.00 H new ATOM 0 HE21 GLN A 39 -9.938 -12.116 2.102 1.00 10.00 H new ATOM 0 HE22 GLN A 39 -8.725 -13.264 1.526 1.00 10.00 H new ATOM 567 N TRP A 40 -4.698 -10.477 2.723 1.00 10.00 N ATOM 568 CA TRP A 40 -3.266 -10.512 2.505 1.00 10.00 C ATOM 569 C TRP A 40 -2.878 -9.576 1.360 1.00 10.00 C ATOM 570 O TRP A 40 -3.607 -9.438 0.374 1.00 10.00 O ATOM 571 CB TRP A 40 -2.771 -11.941 2.257 1.00 10.00 C ATOM 572 CG TRP A 40 -3.315 -12.557 1.016 1.00 10.00 C ATOM 573 CD1 TRP A 40 -2.882 -12.331 -0.252 1.00 10.00 C ATOM 574 CD2 TRP A 40 -4.387 -13.504 0.919 1.00 10.00 C ATOM 575 NE1 TRP A 40 -3.619 -13.059 -1.135 1.00 10.00 N ATOM 576 CE2 TRP A 40 -4.550 -13.798 -0.444 1.00 10.00 C ATOM 577 CE3 TRP A 40 -5.223 -14.133 1.854 1.00 10.00 C ATOM 578 CZ2 TRP A 40 -5.518 -14.691 -0.902 1.00 10.00 C ATOM 579 CZ3 TRP A 40 -6.183 -15.017 1.398 1.00 10.00 C ATOM 580 CH2 TRP A 40 -6.320 -15.292 0.029 1.00 10.00 C ATOM 0 H TRP A 40 -5.207 -11.285 2.365 1.00 10.00 H new ATOM 0 HA TRP A 40 -2.775 -10.159 3.412 1.00 10.00 H new ATOM 0 HB2 TRP A 40 -1.682 -11.934 2.201 1.00 10.00 H new ATOM 0 HB3 TRP A 40 -3.043 -12.563 3.110 1.00 10.00 H new ATOM 0 HD1 TRP A 40 -2.071 -11.670 -0.520 1.00 10.00 H new ATOM 0 HE1 TRP A 40 -3.500 -13.057 -2.148 1.00 10.00 H new ATOM 0 HE3 TRP A 40 -5.118 -13.930 2.910 1.00 10.00 H new ATOM 0 HZ2 TRP A 40 -5.631 -14.901 -1.955 1.00 10.00 H new ATOM 0 HZ3 TRP A 40 -6.837 -15.503 2.106 1.00 10.00 H new ATOM 0 HH2 TRP A 40 -7.074 -15.993 -0.297 1.00 10.00 H new ATOM 591 N ALA A 41 -1.716 -8.964 1.526 1.00 10.00 N ATOM 592 CA ALA A 41 -1.215 -7.868 0.689 1.00 10.00 C ATOM 593 C ALA A 41 -0.148 -7.057 1.433 1.00 10.00 C ATOM 594 O ALA A 41 0.783 -6.567 0.796 1.00 10.00 O ATOM 595 CB ALA A 41 -2.314 -6.913 0.252 1.00 10.00 C ATOM 0 H ALA A 41 -1.068 -9.220 2.271 1.00 10.00 H new ATOM 0 HA ALA A 41 -0.790 -8.341 -0.197 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -1.885 -6.123 -0.364 1.00 10.00 H new ATOM 0 HB2 ALA A 41 -3.061 -7.458 -0.325 1.00 10.00 H new ATOM 0 HB3 ALA A 41 -2.784 -6.473 1.131 1.00 10.00 H new ATOM 601 N PRO A 42 -0.305 -6.839 2.782 1.00 10.00 N ATOM 602 CA PRO A 42 0.683 -6.131 3.629 1.00 10.00 C ATOM 603 C PRO A 42 2.126 -6.675 3.563 1.00 10.00 C ATOM 604 O PRO A 42 2.667 -7.130 4.570 1.00 10.00 O ATOM 605 CB PRO A 42 0.126 -6.299 5.065 1.00 10.00 C ATOM 606 CG PRO A 42 -0.928 -7.340 4.958 1.00 10.00 C ATOM 607 CD PRO A 42 -1.495 -7.173 3.590 1.00 10.00 C ATOM 0 HA PRO A 42 0.783 -5.101 3.286 1.00 10.00 H new ATOM 0 HB2 PRO A 42 0.910 -6.603 5.758 1.00 10.00 H new ATOM 0 HB3 PRO A 42 -0.284 -5.361 5.440 1.00 10.00 H new ATOM 0 HG2 PRO A 42 -0.512 -8.338 5.094 1.00 10.00 H new ATOM 0 HG3 PRO A 42 -1.694 -7.207 5.722 1.00 10.00 H new ATOM 0 HD2 PRO A 42 -1.980 -8.084 3.239 1.00 10.00 H new ATOM 0 HD3 PRO A 42 -2.243 -6.381 3.556 1.00 10.00 H new ATOM 615 N CYS A 43 2.722 -6.628 2.376 1.00 10.00 N ATOM 616 CA CYS A 43 4.164 -6.758 2.193 1.00 10.00 C ATOM 617 C CYS A 43 4.489 -6.715 0.712 1.00 10.00 C ATOM 618 O CYS A 43 4.243 -7.670 -0.027 1.00 10.00 O ATOM 619 CB CYS A 43 4.747 -8.030 2.801 1.00 10.00 C ATOM 620 SG CYS A 43 6.534 -7.899 3.141 1.00 10.00 S ATOM 0 H CYS A 43 2.211 -6.497 1.503 1.00 10.00 H new ATOM 0 HA CYS A 43 4.621 -5.922 2.721 1.00 10.00 H new ATOM 0 HB2 CYS A 43 4.221 -8.257 3.728 1.00 10.00 H new ATOM 0 HB3 CYS A 43 4.572 -8.865 2.122 1.00 10.00 H new ATOM 625 N ARG A 44 5.019 -5.591 0.289 1.00 10.00 N ATOM 626 CA ARG A 44 5.403 -5.377 -1.085 1.00 10.00 C ATOM 627 C ARG A 44 6.642 -4.512 -1.129 1.00 10.00 C ATOM 628 O ARG A 44 6.646 -3.410 -0.584 1.00 10.00 O ATOM 629 CB ARG A 44 4.279 -4.689 -1.872 1.00 10.00 C ATOM 630 CG ARG A 44 3.208 -5.630 -2.390 1.00 10.00 C ATOM 631 CD ARG A 44 3.663 -6.335 -3.659 1.00 10.00 C ATOM 632 NE ARG A 44 4.643 -7.394 -3.410 1.00 10.00 N ATOM 633 CZ ARG A 44 5.657 -7.666 -4.230 1.00 10.00 C ATOM 634 NH1 ARG A 44 5.863 -6.917 -5.308 1.00 10.00 N ATOM 635 NH2 ARG A 44 6.456 -8.690 -3.977 1.00 10.00 N ATOM 0 H ARG A 44 5.197 -4.791 0.897 1.00 10.00 H new ATOM 0 HA ARG A 44 5.602 -6.347 -1.542 1.00 10.00 H new ATOM 0 HB2 ARG A 44 3.810 -3.941 -1.233 1.00 10.00 H new ATOM 0 HB3 ARG A 44 4.717 -4.157 -2.716 1.00 10.00 H new ATOM 0 HG2 ARG A 44 2.969 -6.369 -1.626 1.00 10.00 H new ATOM 0 HG3 ARG A 44 2.294 -5.071 -2.589 1.00 10.00 H new ATOM 0 HD2 ARG A 44 2.795 -6.763 -4.161 1.00 10.00 H new ATOM 0 HD3 ARG A 44 4.095 -5.601 -4.340 1.00 10.00 H new ATOM 0 HE ARG A 44 4.544 -7.954 -2.563 1.00 10.00 H new ATOM 0 HH11 ARG A 44 5.244 -6.132 -5.509 1.00 10.00 H new ATOM 0 HH12 ARG A 44 6.640 -7.127 -5.934 1.00 10.00 H new ATOM 0 HH21 ARG A 44 6.295 -9.271 -3.154 1.00 10.00 H new ATOM 0 HH22 ARG A 44 7.232 -8.898 -4.605 1.00 10.00 H new ATOM 649 N VAL A 45 7.693 -5.004 -1.752 1.00 10.00 N ATOM 650 CA VAL A 45 8.876 -4.196 -1.942 1.00 10.00 C ATOM 651 C VAL A 45 8.659 -3.274 -3.123 1.00 10.00 C ATOM 652 O VAL A 45 8.246 -3.700 -4.205 1.00 10.00 O ATOM 653 CB VAL A 45 10.162 -5.039 -2.130 1.00 10.00 C ATOM 654 CG1 VAL A 45 9.845 -6.354 -2.806 1.00 10.00 C ATOM 655 CG2 VAL A 45 11.219 -4.276 -2.927 1.00 10.00 C ATOM 0 H VAL A 45 7.751 -5.949 -2.131 1.00 10.00 H new ATOM 0 HA VAL A 45 9.031 -3.613 -1.034 1.00 10.00 H new ATOM 0 HB VAL A 45 10.569 -5.242 -1.139 1.00 10.00 H new ATOM 0 HG11 VAL A 45 10.762 -6.931 -2.928 1.00 10.00 H new ATOM 0 HG12 VAL A 45 9.141 -6.918 -2.194 1.00 10.00 H new ATOM 0 HG13 VAL A 45 9.403 -6.163 -3.784 1.00 10.00 H new ATOM 0 HG21 VAL A 45 12.108 -4.897 -3.040 1.00 10.00 H new ATOM 0 HG22 VAL A 45 10.823 -4.027 -3.911 1.00 10.00 H new ATOM 0 HG23 VAL A 45 11.481 -3.359 -2.399 1.00 10.00 H new ATOM 665 N ILE A 46 8.898 -2.011 -2.880 1.00 10.00 N ATOM 666 CA ILE A 46 8.686 -0.987 -3.850 1.00 10.00 C ATOM 667 C ILE A 46 9.967 -0.750 -4.606 1.00 10.00 C ATOM 668 O ILE A 46 11.062 -0.892 -4.061 1.00 10.00 O ATOM 669 CB ILE A 46 8.269 0.327 -3.157 1.00 10.00 C ATOM 670 CG1 ILE A 46 7.137 1.016 -3.902 1.00 10.00 C ATOM 671 CG2 ILE A 46 9.452 1.258 -2.995 1.00 10.00 C ATOM 672 CD1 ILE A 46 5.782 0.464 -3.541 1.00 10.00 C ATOM 0 H ILE A 46 9.251 -1.668 -1.987 1.00 10.00 H new ATOM 0 HA ILE A 46 7.895 -1.303 -4.531 1.00 10.00 H new ATOM 0 HB ILE A 46 7.903 0.069 -2.164 1.00 10.00 H new ATOM 0 HG12 ILE A 46 7.160 2.083 -3.683 1.00 10.00 H new ATOM 0 HG13 ILE A 46 7.295 0.908 -4.975 1.00 10.00 H new ATOM 0 HG21 ILE A 46 9.128 2.176 -2.504 1.00 10.00 H new ATOM 0 HG22 ILE A 46 10.217 0.772 -2.389 1.00 10.00 H new ATOM 0 HG23 ILE A 46 9.864 1.497 -3.975 1.00 10.00 H new ATOM 0 HD11 ILE A 46 5.012 0.993 -4.103 1.00 10.00 H new ATOM 0 HD12 ILE A 46 5.745 -0.598 -3.786 1.00 10.00 H new ATOM 0 HD13 ILE A 46 5.608 0.597 -2.473 1.00 10.00 H new ATOM 684 N GLU A 47 9.832 -0.428 -5.854 1.00 10.00 N ATOM 685 CA GLU A 47 10.948 0.065 -6.606 1.00 10.00 C ATOM 686 C GLU A 47 11.075 1.552 -6.334 1.00 10.00 C ATOM 687 O GLU A 47 10.068 2.220 -6.115 1.00 10.00 O ATOM 688 CB GLU A 47 10.753 -0.244 -8.078 1.00 10.00 C ATOM 689 CG GLU A 47 10.435 -1.704 -8.295 1.00 10.00 C ATOM 690 CD GLU A 47 10.404 -2.075 -9.757 1.00 10.00 C ATOM 691 OE1 GLU A 47 11.477 -2.086 -10.394 1.00 10.00 O ATOM 692 OE2 GLU A 47 9.307 -2.383 -10.270 1.00 10.00 O ATOM 0 H GLU A 47 8.959 -0.497 -6.377 1.00 10.00 H new ATOM 0 HA GLU A 47 11.876 -0.422 -6.306 1.00 10.00 H new ATOM 0 HB2 GLU A 47 9.945 0.369 -8.477 1.00 10.00 H new ATOM 0 HB3 GLU A 47 11.655 0.020 -8.630 1.00 10.00 H new ATOM 0 HG2 GLU A 47 11.179 -2.315 -7.784 1.00 10.00 H new ATOM 0 HG3 GLU A 47 9.470 -1.934 -7.844 1.00 10.00 H new ATOM 699 N PRO A 48 12.296 2.068 -6.239 1.00 10.00 N ATOM 700 CA PRO A 48 12.542 3.497 -6.088 1.00 10.00 C ATOM 701 C PRO A 48 11.738 4.323 -7.082 1.00 10.00 C ATOM 702 O PRO A 48 12.134 4.466 -8.237 1.00 10.00 O ATOM 703 CB PRO A 48 14.032 3.660 -6.375 1.00 10.00 C ATOM 704 CG PRO A 48 14.628 2.290 -6.395 1.00 10.00 C ATOM 705 CD PRO A 48 13.523 1.283 -6.222 1.00 10.00 C ATOM 0 HA PRO A 48 12.249 3.844 -5.097 1.00 10.00 H new ATOM 0 HB2 PRO A 48 14.188 4.162 -7.330 1.00 10.00 H new ATOM 0 HB3 PRO A 48 14.506 4.275 -5.611 1.00 10.00 H new ATOM 0 HG2 PRO A 48 15.152 2.119 -7.336 1.00 10.00 H new ATOM 0 HG3 PRO A 48 15.363 2.186 -5.597 1.00 10.00 H new ATOM 0 HD2 PRO A 48 13.531 0.545 -7.024 1.00 10.00 H new ATOM 0 HD3 PRO A 48 13.630 0.736 -5.285 1.00 10.00 H new ATOM 713 N GLY A 49 10.589 4.825 -6.646 1.00 10.00 N ATOM 714 CA GLY A 49 9.767 5.637 -7.529 1.00 10.00 C ATOM 715 C GLY A 49 8.606 4.857 -8.109 1.00 10.00 C ATOM 716 O GLY A 49 7.861 5.361 -8.947 1.00 10.00 O ATOM 0 H GLY A 49 10.213 4.688 -5.708 1.00 10.00 H new ATOM 0 HA2 GLY A 49 9.386 6.497 -6.978 1.00 10.00 H new ATOM 0 HA3 GLY A 49 10.383 6.025 -8.340 1.00 10.00 H new ATOM 720 N GLY A 50 8.449 3.622 -7.658 1.00 10.00 N ATOM 721 CA GLY A 50 7.417 2.765 -8.182 1.00 10.00 C ATOM 722 C GLY A 50 6.157 2.782 -7.349 1.00 10.00 C ATOM 723 O GLY A 50 6.062 3.513 -6.356 1.00 10.00 O ATOM 0 H GLY A 50 9.026 3.199 -6.931 1.00 10.00 H new ATOM 0 HA2 GLY A 50 7.178 3.074 -9.200 1.00 10.00 H new ATOM 0 HA3 GLY A 50 7.794 1.744 -8.239 1.00 10.00 H new ATOM 727 N TRP A 51 5.199 1.953 -7.744 1.00 10.00 N ATOM 728 CA TRP A 51 3.917 1.861 -7.063 1.00 10.00 C ATOM 729 C TRP A 51 3.714 0.479 -6.473 1.00 10.00 C ATOM 730 O TRP A 51 4.400 -0.484 -6.828 1.00 10.00 O ATOM 731 CB TRP A 51 2.753 2.158 -8.020 1.00 10.00 C ATOM 732 CG TRP A 51 2.444 3.617 -8.209 1.00 10.00 C ATOM 733 CD1 TRP A 51 3.213 4.681 -7.846 1.00 10.00 C ATOM 734 CD2 TRP A 51 1.259 4.170 -8.804 1.00 10.00 C ATOM 735 NE1 TRP A 51 2.584 5.852 -8.187 1.00 10.00 N ATOM 736 CE2 TRP A 51 1.388 5.567 -8.778 1.00 10.00 C ATOM 737 CE3 TRP A 51 0.109 3.619 -9.366 1.00 10.00 C ATOM 738 CZ2 TRP A 51 0.408 6.420 -9.283 1.00 10.00 C ATOM 739 CZ3 TRP A 51 -0.866 4.464 -9.869 1.00 10.00 C ATOM 740 CH2 TRP A 51 -0.710 5.852 -9.827 1.00 10.00 C ATOM 0 H TRP A 51 5.290 1.327 -8.544 1.00 10.00 H new ATOM 0 HA TRP A 51 3.929 2.604 -6.266 1.00 10.00 H new ATOM 0 HB2 TRP A 51 2.981 1.721 -8.992 1.00 10.00 H new ATOM 0 HB3 TRP A 51 1.859 1.658 -7.647 1.00 10.00 H new ATOM 0 HD1 TRP A 51 4.176 4.613 -7.361 1.00 10.00 H new ATOM 0 HE1 TRP A 51 2.953 6.789 -8.024 1.00 10.00 H new ATOM 0 HE3 TRP A 51 -0.020 2.548 -9.409 1.00 10.00 H new ATOM 0 HZ2 TRP A 51 0.528 7.493 -9.246 1.00 10.00 H new ATOM 0 HZ3 TRP A 51 -1.762 4.043 -10.301 1.00 10.00 H new ATOM 0 HH2 TRP A 51 -1.485 6.486 -10.231 1.00 10.00 H new ATOM 751 N ALA A 52 2.747 0.406 -5.587 1.00 10.00 N ATOM 752 CA ALA A 52 2.275 -0.836 -5.032 1.00 10.00 C ATOM 753 C ALA A 52 0.770 -0.745 -4.973 1.00 10.00 C ATOM 754 O ALA A 52 0.221 0.103 -4.279 1.00 10.00 O ATOM 755 CB ALA A 52 2.858 -1.082 -3.648 1.00 10.00 C ATOM 0 H ALA A 52 2.259 1.226 -5.227 1.00 10.00 H new ATOM 0 HA ALA A 52 2.591 -1.675 -5.652 1.00 10.00 H new ATOM 0 HB1 ALA A 52 2.482 -2.027 -3.257 1.00 10.00 H new ATOM 0 HB2 ALA A 52 3.945 -1.123 -3.713 1.00 10.00 H new ATOM 0 HB3 ALA A 52 2.565 -0.272 -2.981 1.00 10.00 H new ATOM 761 N THR A 53 0.113 -1.564 -5.755 1.00 10.00 N ATOM 762 CA THR A 53 -1.326 -1.525 -5.854 1.00 10.00 C ATOM 763 C THR A 53 -1.943 -2.294 -4.711 1.00 10.00 C ATOM 764 O THR A 53 -1.587 -3.445 -4.459 1.00 10.00 O ATOM 765 CB THR A 53 -1.773 -2.134 -7.190 1.00 10.00 C ATOM 766 OG1 THR A 53 -1.110 -1.468 -8.273 1.00 10.00 O ATOM 767 CG2 THR A 53 -3.278 -2.046 -7.372 1.00 10.00 C ATOM 0 H THR A 53 0.557 -2.273 -6.338 1.00 10.00 H new ATOM 0 HA THR A 53 -1.656 -0.487 -5.804 1.00 10.00 H new ATOM 0 HB THR A 53 -1.500 -3.189 -7.185 1.00 10.00 H new ATOM 0 HG1 THR A 53 -1.671 -0.732 -8.597 1.00 10.00 H new ATOM 0 HG21 THR A 53 -3.555 -2.487 -8.329 1.00 10.00 H new ATOM 0 HG22 THR A 53 -3.774 -2.586 -6.566 1.00 10.00 H new ATOM 0 HG23 THR A 53 -3.586 -1.001 -7.352 1.00 10.00 H new ATOM 775 N PHE A 54 -2.868 -1.656 -4.023 1.00 10.00 N ATOM 776 CA PHE A 54 -3.506 -2.274 -2.886 1.00 10.00 C ATOM 777 C PHE A 54 -4.981 -1.980 -2.962 1.00 10.00 C ATOM 778 O PHE A 54 -5.363 -0.885 -3.373 1.00 10.00 O ATOM 779 CB PHE A 54 -2.891 -1.778 -1.560 1.00 10.00 C ATOM 780 CG PHE A 54 -1.451 -2.163 -1.389 1.00 10.00 C ATOM 781 CD1 PHE A 54 -1.069 -3.496 -1.379 1.00 10.00 C ATOM 782 CD2 PHE A 54 -0.475 -1.187 -1.238 1.00 10.00 C ATOM 783 CE1 PHE A 54 0.252 -3.843 -1.224 1.00 10.00 C ATOM 784 CE2 PHE A 54 0.843 -1.533 -1.078 1.00 10.00 C ATOM 785 CZ PHE A 54 1.206 -2.885 -1.077 1.00 10.00 C ATOM 0 H PHE A 54 -3.192 -0.712 -4.233 1.00 10.00 H new ATOM 0 HA PHE A 54 -3.348 -3.352 -2.909 1.00 10.00 H new ATOM 0 HB2 PHE A 54 -2.977 -0.692 -1.512 1.00 10.00 H new ATOM 0 HB3 PHE A 54 -3.468 -2.181 -0.728 1.00 10.00 H new ATOM 0 HD1 PHE A 54 -1.816 -4.268 -1.494 1.00 10.00 H new ATOM 0 HD2 PHE A 54 -0.756 -0.144 -1.247 1.00 10.00 H new ATOM 0 HE1 PHE A 54 0.535 -4.885 -1.219 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.595 -0.768 -0.954 1.00 10.00 H new ATOM 0 HZ PHE A 54 2.242 -3.167 -0.960 1.00 10.00 H new ATOM 795 N ALA A 55 -5.788 -2.983 -2.642 1.00 10.00 N ATOM 796 CA ALA A 55 -7.234 -2.871 -2.732 1.00 10.00 C ATOM 797 C ALA A 55 -7.727 -1.621 -2.031 1.00 10.00 C ATOM 798 O ALA A 55 -7.796 -1.562 -0.801 1.00 10.00 O ATOM 799 CB ALA A 55 -7.905 -4.113 -2.159 1.00 10.00 C ATOM 0 H ALA A 55 -5.459 -3.891 -2.315 1.00 10.00 H new ATOM 0 HA ALA A 55 -7.502 -2.792 -3.785 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -8.987 -4.010 -2.236 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -7.584 -4.991 -2.719 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -7.625 -4.228 -1.112 1.00 10.00 H new ATOM 805 N GLY A 56 -8.017 -0.606 -2.832 1.00 10.00 N ATOM 806 CA GLY A 56 -8.584 0.605 -2.303 1.00 10.00 C ATOM 807 C GLY A 56 -9.986 0.352 -1.779 1.00 10.00 C ATOM 808 O GLY A 56 -10.487 -0.768 -1.884 1.00 10.00 O ATOM 0 H GLY A 56 -7.867 -0.605 -3.841 1.00 10.00 H new ATOM 0 HA2 GLY A 56 -7.953 0.988 -1.501 1.00 10.00 H new ATOM 0 HA3 GLY A 56 -8.612 1.370 -3.079 1.00 10.00 H new ATOM 812 N TYR A 57 -10.661 1.377 -1.277 1.00 10.00 N ATOM 813 CA TYR A 57 -11.939 1.159 -0.612 1.00 10.00 C ATOM 814 C TYR A 57 -13.081 1.126 -1.628 1.00 10.00 C ATOM 815 O TYR A 57 -14.123 1.760 -1.461 1.00 10.00 O ATOM 816 CB TYR A 57 -12.171 2.217 0.477 1.00 10.00 C ATOM 817 CG TYR A 57 -12.515 3.618 -0.009 1.00 10.00 C ATOM 818 CD1 TYR A 57 -11.629 4.334 -0.812 1.00 10.00 C ATOM 819 CD2 TYR A 57 -13.725 4.220 0.317 1.00 10.00 C ATOM 820 CE1 TYR A 57 -11.943 5.596 -1.273 1.00 10.00 C ATOM 821 CE2 TYR A 57 -14.040 5.487 -0.141 1.00 10.00 C ATOM 822 CZ TYR A 57 -13.148 6.192 -0.862 1.00 10.00 C ATOM 823 OH TYR A 57 -13.454 7.419 -1.412 1.00 10.00 O ATOM 0 H TYR A 57 -10.354 2.349 -1.315 1.00 10.00 H new ATOM 0 HA TYR A 57 -11.914 0.186 -0.121 1.00 10.00 H new ATOM 0 HB2 TYR A 57 -12.977 1.871 1.124 1.00 10.00 H new ATOM 0 HB3 TYR A 57 -11.273 2.279 1.092 1.00 10.00 H new ATOM 0 HD1 TYR A 57 -10.680 3.893 -1.078 1.00 10.00 H new ATOM 0 HD2 TYR A 57 -14.431 3.690 0.938 1.00 10.00 H new ATOM 0 HE1 TYR A 57 -11.273 6.118 -1.940 1.00 10.00 H new ATOM 0 HE2 TYR A 57 -15.007 5.913 0.081 1.00 10.00 H new ATOM 0 HH TYR A 57 -14.311 7.733 -1.055 1.00 10.00 H new ATOM 887 N TYR A 63 -10.562 -0.917 3.111 1.00 10.00 N ATOM 888 CA TYR A 63 -9.901 0.348 2.860 1.00 10.00 C ATOM 889 C TYR A 63 -8.563 0.361 3.562 1.00 10.00 C ATOM 890 O TYR A 63 -8.501 0.183 4.776 1.00 10.00 O ATOM 891 CB TYR A 63 -10.758 1.528 3.337 1.00 10.00 C ATOM 892 CG TYR A 63 -10.065 2.880 3.256 1.00 10.00 C ATOM 893 CD1 TYR A 63 -9.444 3.291 2.081 1.00 10.00 C ATOM 894 CD2 TYR A 63 -10.023 3.738 4.352 1.00 10.00 C ATOM 895 CE1 TYR A 63 -8.805 4.516 2.000 1.00 10.00 C ATOM 896 CE2 TYR A 63 -9.386 4.964 4.277 1.00 10.00 C ATOM 897 CZ TYR A 63 -8.810 5.364 3.119 1.00 10.00 C ATOM 898 OH TYR A 63 -8.144 6.566 3.013 1.00 10.00 O ATOM 0 HA TYR A 63 -9.755 0.456 1.785 1.00 10.00 H new ATOM 0 HB2 TYR A 63 -11.670 1.564 2.740 1.00 10.00 H new ATOM 0 HB3 TYR A 63 -11.059 1.349 4.369 1.00 10.00 H new ATOM 0 HD1 TYR A 63 -9.461 2.643 1.217 1.00 10.00 H new ATOM 0 HD2 TYR A 63 -10.496 3.441 5.277 1.00 10.00 H new ATOM 0 HE1 TYR A 63 -8.309 4.816 1.088 1.00 10.00 H new ATOM 0 HE2 TYR A 63 -9.348 5.604 5.146 1.00 10.00 H new ATOM 0 HH TYR A 63 -8.224 7.060 3.856 1.00 10.00 H new ATOM 908 N VAL A 64 -7.494 0.529 2.805 1.00 10.00 N ATOM 909 CA VAL A 64 -6.186 0.665 3.405 1.00 10.00 C ATOM 910 C VAL A 64 -6.163 1.932 4.251 1.00 10.00 C ATOM 911 O VAL A 64 -6.602 2.993 3.808 1.00 10.00 O ATOM 912 CB VAL A 64 -5.037 0.677 2.354 1.00 10.00 C ATOM 913 CG1 VAL A 64 -5.559 0.372 0.955 1.00 10.00 C ATOM 914 CG2 VAL A 64 -4.279 1.996 2.367 1.00 10.00 C ATOM 0 H VAL A 64 -7.507 0.574 1.786 1.00 10.00 H new ATOM 0 HA VAL A 64 -6.008 -0.209 4.032 1.00 10.00 H new ATOM 0 HB VAL A 64 -4.340 -0.112 2.635 1.00 10.00 H new ATOM 0 HG11 VAL A 64 -4.731 0.388 0.246 1.00 10.00 H new ATOM 0 HG12 VAL A 64 -6.024 -0.614 0.947 1.00 10.00 H new ATOM 0 HG13 VAL A 64 -6.296 1.123 0.670 1.00 10.00 H new ATOM 0 HG21 VAL A 64 -3.485 1.967 1.621 1.00 10.00 H new ATOM 0 HG22 VAL A 64 -4.964 2.812 2.136 1.00 10.00 H new ATOM 0 HG23 VAL A 64 -3.844 2.156 3.353 1.00 10.00 H new ATOM 924 N THR A 65 -5.712 1.813 5.482 1.00 10.00 N ATOM 925 CA THR A 65 -5.692 2.960 6.368 1.00 10.00 C ATOM 926 C THR A 65 -4.286 3.241 6.878 1.00 10.00 C ATOM 927 O THR A 65 -3.922 4.389 7.128 1.00 10.00 O ATOM 928 CB THR A 65 -6.637 2.757 7.576 1.00 10.00 C ATOM 929 OG1 THR A 65 -6.209 1.628 8.352 1.00 10.00 O ATOM 930 CG2 THR A 65 -8.080 2.539 7.134 1.00 10.00 C ATOM 0 H THR A 65 -5.359 0.947 5.889 1.00 10.00 H new ATOM 0 HA THR A 65 -6.038 3.813 5.784 1.00 10.00 H new ATOM 0 HB THR A 65 -6.595 3.664 8.178 1.00 10.00 H new ATOM 0 HG1 THR A 65 -6.812 1.508 9.115 1.00 10.00 H new ATOM 0 HG21 THR A 65 -8.712 2.400 8.011 1.00 10.00 H new ATOM 0 HG22 THR A 65 -8.424 3.408 6.573 1.00 10.00 H new ATOM 0 HG23 THR A 65 -8.137 1.653 6.502 1.00 10.00 H new ATOM 938 N GLY A 66 -3.489 2.196 7.014 1.00 10.00 N ATOM 939 CA GLY A 66 -2.168 2.373 7.578 1.00 10.00 C ATOM 940 C GLY A 66 -1.087 1.649 6.807 1.00 10.00 C ATOM 941 O GLY A 66 -1.163 0.443 6.591 1.00 10.00 O ATOM 0 H GLY A 66 -3.727 1.240 6.749 1.00 10.00 H new ATOM 0 HA2 GLY A 66 -1.933 3.437 7.608 1.00 10.00 H new ATOM 0 HA3 GLY A 66 -2.170 2.018 8.608 1.00 10.00 H new ATOM 945 N LEU A 67 -0.082 2.396 6.380 1.00 10.00 N ATOM 946 CA LEU A 67 1.091 1.806 5.762 1.00 10.00 C ATOM 947 C LEU A 67 2.099 1.460 6.847 1.00 10.00 C ATOM 948 O LEU A 67 2.250 2.186 7.830 1.00 10.00 O ATOM 949 CB LEU A 67 1.721 2.736 4.706 1.00 10.00 C ATOM 950 CG LEU A 67 1.298 2.470 3.255 1.00 10.00 C ATOM 951 CD1 LEU A 67 1.551 3.696 2.409 1.00 10.00 C ATOM 952 CD2 LEU A 67 2.069 1.306 2.664 1.00 10.00 C ATOM 0 H LEU A 67 -0.056 3.413 6.451 1.00 10.00 H new ATOM 0 HA LEU A 67 0.787 0.901 5.236 1.00 10.00 H new ATOM 0 HB2 LEU A 67 1.468 3.766 4.957 1.00 10.00 H new ATOM 0 HB3 LEU A 67 2.806 2.649 4.772 1.00 10.00 H new ATOM 0 HG LEU A 67 0.235 2.228 3.260 1.00 10.00 H new ATOM 0 HD11 LEU A 67 1.248 3.498 1.381 1.00 10.00 H new ATOM 0 HD12 LEU A 67 0.975 4.534 2.802 1.00 10.00 H new ATOM 0 HD13 LEU A 67 2.613 3.942 2.433 1.00 10.00 H new ATOM 0 HD21 LEU A 67 1.748 1.141 1.636 1.00 10.00 H new ATOM 0 HD22 LEU A 67 3.135 1.531 2.679 1.00 10.00 H new ATOM 0 HD23 LEU A 67 1.879 0.408 3.252 1.00 10.00 H new ATOM 964 N HIS A 68 2.752 0.336 6.669 1.00 10.00 N ATOM 965 CA HIS A 68 3.742 -0.162 7.607 1.00 10.00 C ATOM 966 C HIS A 68 4.982 -0.572 6.836 1.00 10.00 C ATOM 967 O HIS A 68 4.874 -0.942 5.679 1.00 10.00 O ATOM 968 CB HIS A 68 3.169 -1.377 8.343 1.00 10.00 C ATOM 969 CG HIS A 68 2.468 -1.051 9.623 1.00 10.00 C ATOM 970 ND1 HIS A 68 3.024 -1.267 10.866 1.00 10.00 N ATOM 971 CD2 HIS A 68 1.234 -0.542 9.847 1.00 10.00 C ATOM 972 CE1 HIS A 68 2.163 -0.899 11.799 1.00 10.00 C ATOM 973 NE2 HIS A 68 1.072 -0.452 11.204 1.00 10.00 N ATOM 0 H HIS A 68 2.612 -0.269 5.860 1.00 10.00 H new ATOM 0 HA HIS A 68 3.998 0.612 8.331 1.00 10.00 H new ATOM 0 HB2 HIS A 68 2.471 -1.891 7.682 1.00 10.00 H new ATOM 0 HB3 HIS A 68 3.980 -2.074 8.555 1.00 10.00 H new ATOM 0 HD2 HIS A 68 0.512 -0.259 9.096 1.00 10.00 H new ATOM 0 HE1 HIS A 68 2.324 -0.954 12.865 1.00 10.00 H new ATOM 0 HE2 HIS A 68 0.242 -0.097 11.679 1.00 10.00 H new ATOM 982 N THR A 69 6.161 -0.476 7.418 1.00 10.00 N ATOM 983 CA THR A 69 7.340 -0.938 6.710 1.00 10.00 C ATOM 984 C THR A 69 7.479 -2.442 6.858 1.00 10.00 C ATOM 985 O THR A 69 7.415 -2.972 7.971 1.00 10.00 O ATOM 986 CB THR A 69 8.624 -0.247 7.183 1.00 10.00 C ATOM 987 OG1 THR A 69 8.302 0.811 8.093 1.00 10.00 O ATOM 988 CG2 THR A 69 9.386 0.324 5.994 1.00 10.00 C ATOM 0 H THR A 69 6.328 -0.095 8.349 1.00 10.00 H new ATOM 0 HA THR A 69 7.203 -0.678 5.660 1.00 10.00 H new ATOM 0 HB THR A 69 9.249 -0.984 7.687 1.00 10.00 H new ATOM 0 HG1 THR A 69 8.836 1.603 7.875 1.00 10.00 H new ATOM 0 HG21 THR A 69 10.295 0.812 6.345 1.00 10.00 H new ATOM 0 HG22 THR A 69 9.648 -0.482 5.309 1.00 10.00 H new ATOM 0 HG23 THR A 69 8.761 1.052 5.477 1.00 10.00 H new ATOM 996 N CYS A 70 7.640 -3.131 5.743 1.00 10.00 N ATOM 997 CA CYS A 70 7.769 -4.568 5.771 1.00 10.00 C ATOM 998 C CYS A 70 9.244 -4.941 5.704 1.00 10.00 C ATOM 999 O CYS A 70 10.090 -4.087 5.429 1.00 10.00 O ATOM 1000 CB CYS A 70 6.996 -5.238 4.627 1.00 10.00 C ATOM 1001 SG CYS A 70 6.614 -6.998 4.961 1.00 10.00 S ATOM 0 H CYS A 70 7.684 -2.716 4.812 1.00 10.00 H new ATOM 0 HA CYS A 70 7.336 -4.930 6.703 1.00 10.00 H new ATOM 0 HB2 CYS A 70 6.066 -4.695 4.457 1.00 10.00 H new ATOM 0 HB3 CYS A 70 7.580 -5.166 3.709 1.00 10.00 H new ATOM 1006 N ASP A 71 9.549 -6.201 5.945 1.00 10.00 N ATOM 1007 CA ASP A 71 10.909 -6.694 5.828 1.00 10.00 C ATOM 1008 C ASP A 71 10.878 -8.100 5.257 1.00 10.00 C ATOM 1009 O ASP A 71 9.916 -8.815 5.499 1.00 10.00 O ATOM 1010 CB ASP A 71 11.627 -6.695 7.184 1.00 10.00 C ATOM 1011 CG ASP A 71 11.071 -7.706 8.163 1.00 10.00 C ATOM 1012 OD1 ASP A 71 10.027 -7.430 8.785 1.00 10.00 O ATOM 1013 OD2 ASP A 71 11.704 -8.774 8.334 1.00 10.00 O ATOM 0 H ASP A 71 8.868 -6.907 6.225 1.00 10.00 H new ATOM 0 HA ASP A 71 11.462 -6.030 5.163 1.00 10.00 H new ATOM 0 HB2 ASP A 71 12.686 -6.900 7.025 1.00 10.00 H new ATOM 0 HB3 ASP A 71 11.557 -5.700 7.623 1.00 10.00 H new