USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=14 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 14 GLN : amide:sc= 0.0423 K(o=0.042,f=-6.6!) USER MOD Set 1.2: A 63 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 18 TYR OH : rot 180:sc= 0.153 USER MOD Set 2.2: A 53 THR OG1 : rot -112:sc= 2.28 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 104:sc= 0.804 USER MOD Single : A 19 THR OG1 : rot 30:sc= -0.556 USER MOD Single : A 22 HIS :FLIP no HD1:sc= -0.137 F(o=-0.69,f=-0.14) USER MOD Single : A 23 ASN : amide:sc= -4.34 K(o=-4.3,f=-14!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.129 USER MOD Single : A 35 TYR OH : rot 130:sc= -0.307 USER MOD Single : A 36 THR OG1 : rot 63:sc= -1.38! USER MOD Single : A 37 HIS : no HD1:sc= -0.128 X(o=-0.13,f=0) USER MOD Single : A 39 GLN : amide:sc= -0.516 X(o=-0.52,f=-0.39) USER MOD Single : A 57 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 180:sc= -0.344 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 5 4.449 6.282 8.284 1.00 10.00 N ATOM 46 CA PRO A 5 3.856 4.949 8.345 1.00 10.00 C ATOM 47 C PRO A 5 4.791 3.877 7.788 1.00 10.00 C ATOM 48 O PRO A 5 4.744 2.715 8.194 1.00 10.00 O ATOM 49 CB PRO A 5 2.607 5.096 7.477 1.00 10.00 C ATOM 50 CG PRO A 5 2.950 6.146 6.468 1.00 10.00 C ATOM 51 CD PRO A 5 4.041 7.011 7.069 1.00 10.00 C ATOM 0 HA PRO A 5 3.646 4.627 9.365 1.00 10.00 H new ATOM 0 HB2 PRO A 5 2.351 4.154 6.993 1.00 10.00 H new ATOM 0 HB3 PRO A 5 1.745 5.391 8.075 1.00 10.00 H new ATOM 0 HG2 PRO A 5 3.290 5.689 5.539 1.00 10.00 H new ATOM 0 HG3 PRO A 5 2.073 6.747 6.226 1.00 10.00 H new ATOM 0 HD2 PRO A 5 4.876 7.136 6.380 1.00 10.00 H new ATOM 0 HD3 PRO A 5 3.673 8.009 7.307 1.00 10.00 H new ATOM 59 N VAL A 6 5.655 4.293 6.878 1.00 10.00 N ATOM 60 CA VAL A 6 6.598 3.403 6.214 1.00 10.00 C ATOM 61 C VAL A 6 7.944 4.095 6.038 1.00 10.00 C ATOM 62 O VAL A 6 8.339 4.919 6.855 1.00 10.00 O ATOM 63 CB VAL A 6 6.091 2.978 4.812 1.00 10.00 C ATOM 64 CG1 VAL A 6 4.956 1.981 4.886 1.00 10.00 C ATOM 65 CG2 VAL A 6 5.649 4.189 4.016 1.00 10.00 C ATOM 0 H VAL A 6 5.724 5.265 6.575 1.00 10.00 H new ATOM 0 HA VAL A 6 6.700 2.519 6.844 1.00 10.00 H new ATOM 0 HB VAL A 6 6.929 2.493 4.311 1.00 10.00 H new ATOM 0 HG11 VAL A 6 4.638 1.716 3.878 1.00 10.00 H new ATOM 0 HG12 VAL A 6 5.292 1.085 5.407 1.00 10.00 H new ATOM 0 HG13 VAL A 6 4.119 2.422 5.426 1.00 10.00 H new ATOM 0 HG21 VAL A 6 5.296 3.871 3.035 1.00 10.00 H new ATOM 0 HG22 VAL A 6 4.842 4.697 4.544 1.00 10.00 H new ATOM 0 HG23 VAL A 6 6.490 4.872 3.895 1.00 10.00 H new ATOM 75 N ALA A 7 8.631 3.747 4.953 1.00 10.00 N ATOM 76 CA ALA A 7 9.948 4.287 4.620 1.00 10.00 C ATOM 77 C ALA A 7 9.942 5.797 4.316 1.00 10.00 C ATOM 78 O ALA A 7 10.902 6.315 3.741 1.00 10.00 O ATOM 79 CB ALA A 7 10.490 3.515 3.434 1.00 10.00 C ATOM 0 H ALA A 7 8.285 3.073 4.271 1.00 10.00 H new ATOM 0 HA ALA A 7 10.585 4.169 5.496 1.00 10.00 H new ATOM 0 HB1 ALA A 7 11.474 3.901 3.167 1.00 10.00 H new ATOM 0 HB2 ALA A 7 10.573 2.460 3.694 1.00 10.00 H new ATOM 0 HB3 ALA A 7 9.814 3.628 2.587 1.00 10.00 H new ATOM 85 N GLU A 8 8.865 6.486 4.700 1.00 10.00 N ATOM 86 CA GLU A 8 8.705 7.937 4.505 1.00 10.00 C ATOM 87 C GLU A 8 8.522 8.335 3.044 1.00 10.00 C ATOM 88 O GLU A 8 7.572 9.030 2.705 1.00 10.00 O ATOM 89 CB GLU A 8 9.870 8.724 5.109 1.00 10.00 C ATOM 90 CG GLU A 8 9.848 8.799 6.625 1.00 10.00 C ATOM 91 CD GLU A 8 9.938 10.228 7.121 1.00 10.00 C ATOM 92 OE1 GLU A 8 10.983 10.874 6.898 1.00 10.00 O ATOM 93 OE2 GLU A 8 8.970 10.707 7.748 1.00 10.00 O ATOM 0 H GLU A 8 8.067 6.050 5.162 1.00 10.00 H new ATOM 0 HA GLU A 8 7.786 8.194 5.033 1.00 10.00 H new ATOM 0 HB2 GLU A 8 10.807 8.266 4.792 1.00 10.00 H new ATOM 0 HB3 GLU A 8 9.858 9.737 4.706 1.00 10.00 H new ATOM 0 HG2 GLU A 8 8.931 8.342 6.998 1.00 10.00 H new ATOM 0 HG3 GLU A 8 10.679 8.221 7.029 1.00 10.00 H new ATOM 100 N CYS A 9 9.419 7.885 2.183 1.00 10.00 N ATOM 101 CA CYS A 9 9.421 8.309 0.792 1.00 10.00 C ATOM 102 C CYS A 9 8.251 7.712 0.020 1.00 10.00 C ATOM 103 O CYS A 9 7.954 8.135 -1.093 1.00 10.00 O ATOM 104 CB CYS A 9 10.713 7.877 0.109 1.00 10.00 C ATOM 105 SG CYS A 9 12.255 8.398 0.919 1.00 10.00 S ATOM 0 H CYS A 9 10.158 7.224 2.423 1.00 10.00 H new ATOM 0 HA CYS A 9 9.333 9.395 0.790 1.00 10.00 H new ATOM 0 HB2 CYS A 9 10.715 6.790 0.034 1.00 10.00 H new ATOM 0 HB3 CYS A 9 10.711 8.267 -0.909 1.00 10.00 H new ATOM 110 N VAL A 10 7.595 6.725 0.600 1.00 10.00 N ATOM 111 CA VAL A 10 6.509 6.041 -0.089 1.00 10.00 C ATOM 112 C VAL A 10 5.170 6.657 0.321 1.00 10.00 C ATOM 113 O VAL A 10 4.907 6.839 1.513 1.00 10.00 O ATOM 114 CB VAL A 10 6.533 4.505 0.168 1.00 10.00 C ATOM 115 CG1 VAL A 10 7.627 4.129 1.159 1.00 10.00 C ATOM 116 CG2 VAL A 10 5.179 3.984 0.642 1.00 10.00 C ATOM 0 H VAL A 10 7.790 6.378 1.539 1.00 10.00 H new ATOM 0 HA VAL A 10 6.644 6.176 -1.162 1.00 10.00 H new ATOM 0 HB VAL A 10 6.754 4.028 -0.787 1.00 10.00 H new ATOM 0 HG11 VAL A 10 7.619 3.051 1.318 1.00 10.00 H new ATOM 0 HG12 VAL A 10 8.597 4.430 0.762 1.00 10.00 H new ATOM 0 HG13 VAL A 10 7.450 4.637 2.107 1.00 10.00 H new ATOM 0 HG21 VAL A 10 5.241 2.909 0.809 1.00 10.00 H new ATOM 0 HG22 VAL A 10 4.904 4.480 1.572 1.00 10.00 H new ATOM 0 HG23 VAL A 10 4.424 4.190 -0.117 1.00 10.00 H new ATOM 126 N GLU A 11 4.332 6.991 -0.654 1.00 10.00 N ATOM 127 CA GLU A 11 3.096 7.694 -0.364 1.00 10.00 C ATOM 128 C GLU A 11 1.942 7.121 -1.176 1.00 10.00 C ATOM 129 O GLU A 11 2.028 7.045 -2.398 1.00 10.00 O ATOM 130 CB GLU A 11 3.268 9.175 -0.690 1.00 10.00 C ATOM 131 CG GLU A 11 2.073 10.032 -0.331 1.00 10.00 C ATOM 132 CD GLU A 11 2.192 11.440 -0.867 1.00 10.00 C ATOM 133 OE1 GLU A 11 3.131 12.151 -0.454 1.00 10.00 O ATOM 134 OE2 GLU A 11 1.340 11.846 -1.683 1.00 10.00 O ATOM 0 H GLU A 11 4.487 6.787 -1.641 1.00 10.00 H new ATOM 0 HA GLU A 11 2.865 7.571 0.694 1.00 10.00 H new ATOM 0 HB2 GLU A 11 4.144 9.553 -0.162 1.00 10.00 H new ATOM 0 HB3 GLU A 11 3.469 9.280 -1.756 1.00 10.00 H new ATOM 0 HG2 GLU A 11 1.167 9.571 -0.725 1.00 10.00 H new ATOM 0 HG3 GLU A 11 1.967 10.067 0.753 1.00 10.00 H new ATOM 141 N TYR A 12 0.876 6.698 -0.509 1.00 10.00 N ATOM 142 CA TYR A 12 -0.285 6.182 -1.218 1.00 10.00 C ATOM 143 C TYR A 12 -1.343 7.249 -1.461 1.00 10.00 C ATOM 144 O TYR A 12 -1.322 8.332 -0.866 1.00 10.00 O ATOM 145 CB TYR A 12 -0.909 4.967 -0.504 1.00 10.00 C ATOM 146 CG TYR A 12 -1.395 5.184 0.927 1.00 10.00 C ATOM 147 CD1 TYR A 12 -1.696 6.465 1.361 1.00 10.00 C ATOM 148 CD2 TYR A 12 -1.544 4.142 1.838 1.00 10.00 C ATOM 149 CE1 TYR A 12 -2.127 6.706 2.647 1.00 10.00 C ATOM 150 CE2 TYR A 12 -1.975 4.375 3.131 1.00 10.00 C ATOM 151 CZ TYR A 12 -2.298 5.500 3.544 1.00 10.00 C ATOM 152 OH TYR A 12 -2.701 5.895 4.816 1.00 10.00 O ATOM 0 H TYR A 12 0.792 6.702 0.508 1.00 10.00 H new ATOM 0 HA TYR A 12 0.086 5.854 -2.189 1.00 10.00 H new ATOM 0 HB2 TYR A 12 -1.753 4.619 -1.100 1.00 10.00 H new ATOM 0 HB3 TYR A 12 -0.173 4.163 -0.494 1.00 10.00 H new ATOM 0 HD1 TYR A 12 -1.590 7.293 0.676 1.00 10.00 H new ATOM 0 HD2 TYR A 12 -1.319 3.132 1.529 1.00 10.00 H new ATOM 0 HE1 TYR A 12 -2.333 7.707 2.998 1.00 10.00 H new ATOM 0 HE2 TYR A 12 -2.033 3.540 3.813 1.00 10.00 H new ATOM 0 HH TYR A 12 -2.809 5.105 5.385 1.00 10.00 H new ATOM 162 N PHE A 13 -2.243 6.925 -2.366 1.00 10.00 N ATOM 163 CA PHE A 13 -3.453 7.685 -2.587 1.00 10.00 C ATOM 164 C PHE A 13 -4.543 6.709 -2.996 1.00 10.00 C ATOM 165 O PHE A 13 -4.290 5.775 -3.750 1.00 10.00 O ATOM 166 CB PHE A 13 -3.250 8.752 -3.671 1.00 10.00 C ATOM 167 CG PHE A 13 -4.424 9.680 -3.823 1.00 10.00 C ATOM 168 CD1 PHE A 13 -4.677 10.668 -2.882 1.00 10.00 C ATOM 169 CD2 PHE A 13 -5.265 9.570 -4.918 1.00 10.00 C ATOM 170 CE1 PHE A 13 -5.750 11.521 -3.030 1.00 10.00 C ATOM 171 CE2 PHE A 13 -6.341 10.420 -5.070 1.00 10.00 C ATOM 172 CZ PHE A 13 -6.600 11.387 -4.080 1.00 10.00 C ATOM 0 H PHE A 13 -2.152 6.114 -2.977 1.00 10.00 H new ATOM 0 HA PHE A 13 -3.732 8.210 -1.673 1.00 10.00 H new ATOM 0 HB2 PHE A 13 -2.362 9.337 -3.432 1.00 10.00 H new ATOM 0 HB3 PHE A 13 -3.060 8.259 -4.624 1.00 10.00 H new ATOM 0 HD1 PHE A 13 -4.027 10.770 -2.025 1.00 10.00 H new ATOM 0 HD2 PHE A 13 -5.076 8.810 -5.662 1.00 10.00 H new ATOM 0 HE1 PHE A 13 -5.916 12.303 -2.304 1.00 10.00 H new ATOM 0 HE2 PHE A 13 -6.978 10.344 -5.939 1.00 10.00 H new ATOM 0 HZ PHE A 13 -7.472 12.020 -4.156 1.00 10.00 H new ATOM 182 N GLN A 14 -5.735 6.879 -2.461 1.00 10.00 N ATOM 183 CA GLN A 14 -6.826 5.979 -2.775 1.00 10.00 C ATOM 184 C GLN A 14 -7.618 6.495 -3.970 1.00 10.00 C ATOM 185 O GLN A 14 -8.398 7.438 -3.854 1.00 10.00 O ATOM 186 CB GLN A 14 -7.751 5.781 -1.566 1.00 10.00 C ATOM 187 CG GLN A 14 -7.048 5.217 -0.332 1.00 10.00 C ATOM 188 CD GLN A 14 -6.457 6.287 0.576 1.00 10.00 C ATOM 189 OE1 GLN A 14 -6.113 7.381 0.133 1.00 10.00 O ATOM 190 NE2 GLN A 14 -6.312 5.965 1.854 1.00 10.00 N ATOM 0 H GLN A 14 -5.972 7.628 -1.810 1.00 10.00 H new ATOM 0 HA GLN A 14 -6.396 5.011 -3.031 1.00 10.00 H new ATOM 0 HB2 GLN A 14 -8.204 6.738 -1.308 1.00 10.00 H new ATOM 0 HB3 GLN A 14 -8.562 5.110 -1.848 1.00 10.00 H new ATOM 0 HG2 GLN A 14 -7.759 4.620 0.239 1.00 10.00 H new ATOM 0 HG3 GLN A 14 -6.252 4.545 -0.653 1.00 10.00 H new ATOM 0 HE21 GLN A 14 -6.609 5.047 2.186 1.00 10.00 H new ATOM 0 HE22 GLN A 14 -5.903 6.635 2.506 1.00 10.00 H new ATOM 199 N SER A 15 -7.407 5.867 -5.115 1.00 10.00 N ATOM 200 CA SER A 15 -8.097 6.225 -6.330 1.00 10.00 C ATOM 201 C SER A 15 -9.212 5.219 -6.591 1.00 10.00 C ATOM 202 O SER A 15 -9.025 4.244 -7.326 1.00 10.00 O ATOM 203 CB SER A 15 -7.115 6.257 -7.500 1.00 10.00 C ATOM 204 OG SER A 15 -6.014 7.106 -7.214 1.00 10.00 O ATOM 0 H SER A 15 -6.750 5.094 -5.222 1.00 10.00 H new ATOM 0 HA SER A 15 -8.533 7.218 -6.224 1.00 10.00 H new ATOM 0 HB2 SER A 15 -6.757 5.248 -7.708 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.625 6.606 -8.398 1.00 10.00 H new ATOM 0 HG SER A 15 -5.229 6.561 -6.997 1.00 10.00 H new ATOM 210 N TRP A 16 -10.343 5.441 -5.923 1.00 10.00 N ATOM 211 CA TRP A 16 -11.530 4.593 -6.036 1.00 10.00 C ATOM 212 C TRP A 16 -11.295 3.218 -5.395 1.00 10.00 C ATOM 213 O TRP A 16 -11.737 2.960 -4.275 1.00 10.00 O ATOM 214 CB TRP A 16 -11.948 4.452 -7.506 1.00 10.00 C ATOM 215 CG TRP A 16 -13.414 4.226 -7.698 1.00 10.00 C ATOM 216 CD1 TRP A 16 -14.006 3.183 -8.346 1.00 10.00 C ATOM 217 CD2 TRP A 16 -14.477 5.072 -7.237 1.00 10.00 C ATOM 218 NE1 TRP A 16 -15.371 3.332 -8.326 1.00 10.00 N ATOM 219 CE2 TRP A 16 -15.683 4.483 -7.647 1.00 10.00 C ATOM 220 CE3 TRP A 16 -14.524 6.268 -6.515 1.00 10.00 C ATOM 221 CZ2 TRP A 16 -16.923 5.052 -7.368 1.00 10.00 C ATOM 222 CZ3 TRP A 16 -15.753 6.832 -6.237 1.00 10.00 C ATOM 223 CH2 TRP A 16 -16.939 6.223 -6.660 1.00 10.00 C ATOM 0 H TRP A 16 -10.463 6.224 -5.280 1.00 10.00 H new ATOM 0 HA TRP A 16 -12.343 5.073 -5.492 1.00 10.00 H new ATOM 0 HB2 TRP A 16 -11.655 5.353 -8.045 1.00 10.00 H new ATOM 0 HB3 TRP A 16 -11.400 3.622 -7.952 1.00 10.00 H new ATOM 0 HD1 TRP A 16 -13.479 2.361 -8.807 1.00 10.00 H new ATOM 0 HE1 TRP A 16 -16.044 2.691 -8.747 1.00 10.00 H new ATOM 0 HE3 TRP A 16 -13.614 6.743 -6.180 1.00 10.00 H new ATOM 0 HZ2 TRP A 16 -17.839 4.586 -7.699 1.00 10.00 H new ATOM 0 HZ3 TRP A 16 -15.799 7.758 -5.684 1.00 10.00 H new ATOM 0 HH2 TRP A 16 -17.886 6.686 -6.423 1.00 10.00 H new ATOM 234 N ARG A 17 -10.574 2.355 -6.096 1.00 10.00 N ATOM 235 CA ARG A 17 -10.290 1.003 -5.615 1.00 10.00 C ATOM 236 C ARG A 17 -8.809 0.683 -5.800 1.00 10.00 C ATOM 237 O ARG A 17 -8.409 -0.476 -5.878 1.00 10.00 O ATOM 238 CB ARG A 17 -11.138 -0.027 -6.366 1.00 10.00 C ATOM 239 CG ARG A 17 -10.927 -0.005 -7.869 1.00 10.00 C ATOM 240 CD ARG A 17 -11.578 -1.199 -8.546 1.00 10.00 C ATOM 241 NE ARG A 17 -13.037 -1.201 -8.412 1.00 10.00 N ATOM 242 CZ ARG A 17 -13.791 -2.282 -8.612 1.00 10.00 C ATOM 243 NH1 ARG A 17 -13.222 -3.435 -8.935 1.00 10.00 N ATOM 244 NH2 ARG A 17 -15.111 -2.204 -8.512 1.00 10.00 N ATOM 0 H ARG A 17 -10.170 2.566 -7.008 1.00 10.00 H new ATOM 0 HA ARG A 17 -10.540 0.956 -4.555 1.00 10.00 H new ATOM 0 HB2 ARG A 17 -10.904 -1.023 -5.989 1.00 10.00 H new ATOM 0 HB3 ARG A 17 -12.191 0.156 -6.152 1.00 10.00 H new ATOM 0 HG2 ARG A 17 -11.339 0.916 -8.281 1.00 10.00 H new ATOM 0 HG3 ARG A 17 -9.859 -0.001 -8.086 1.00 10.00 H new ATOM 0 HD2 ARG A 17 -11.315 -1.199 -9.604 1.00 10.00 H new ATOM 0 HD3 ARG A 17 -11.177 -2.117 -8.117 1.00 10.00 H new ATOM 0 HE ARG A 17 -13.500 -0.330 -8.152 1.00 10.00 H new ATOM 0 HH11 ARG A 17 -12.208 -3.494 -9.030 1.00 10.00 H new ATOM 0 HH12 ARG A 17 -13.798 -4.263 -9.088 1.00 10.00 H new ATOM 0 HH21 ARG A 17 -15.553 -1.314 -8.281 1.00 10.00 H new ATOM 0 HH22 ARG A 17 -15.684 -3.034 -8.666 1.00 10.00 H new ATOM 258 N TYR A 18 -8.000 1.725 -5.810 1.00 10.00 N ATOM 259 CA TYR A 18 -6.605 1.630 -6.183 1.00 10.00 C ATOM 260 C TYR A 18 -5.788 2.470 -5.224 1.00 10.00 C ATOM 261 O TYR A 18 -5.733 3.687 -5.363 1.00 10.00 O ATOM 262 CB TYR A 18 -6.420 2.168 -7.601 1.00 10.00 C ATOM 263 CG TYR A 18 -5.379 1.458 -8.437 1.00 10.00 C ATOM 264 CD1 TYR A 18 -4.015 1.651 -8.241 1.00 10.00 C ATOM 265 CD2 TYR A 18 -5.776 0.584 -9.445 1.00 10.00 C ATOM 266 CE1 TYR A 18 -3.090 0.994 -9.022 1.00 10.00 C ATOM 267 CE2 TYR A 18 -4.852 -0.072 -10.230 1.00 10.00 C ATOM 268 CZ TYR A 18 -3.512 0.137 -10.013 1.00 10.00 C ATOM 269 OH TYR A 18 -2.581 -0.522 -10.780 1.00 10.00 O ATOM 0 H TYR A 18 -8.296 2.668 -5.557 1.00 10.00 H new ATOM 0 HA TYR A 18 -6.281 0.590 -6.143 1.00 10.00 H new ATOM 0 HB2 TYR A 18 -7.377 2.112 -8.120 1.00 10.00 H new ATOM 0 HB3 TYR A 18 -6.153 3.223 -7.538 1.00 10.00 H new ATOM 0 HD1 TYR A 18 -3.677 2.324 -7.467 1.00 10.00 H new ATOM 0 HD2 TYR A 18 -6.829 0.416 -9.616 1.00 10.00 H new ATOM 0 HE1 TYR A 18 -2.034 1.151 -8.857 1.00 10.00 H new ATOM 0 HE2 TYR A 18 -5.179 -0.745 -11.009 1.00 10.00 H new ATOM 0 HH TYR A 18 -3.039 -1.090 -11.434 1.00 10.00 H new ATOM 279 N THR A 19 -5.218 1.845 -4.225 1.00 10.00 N ATOM 280 CA THR A 19 -4.342 2.537 -3.312 1.00 10.00 C ATOM 281 C THR A 19 -2.929 2.545 -3.885 1.00 10.00 C ATOM 282 O THR A 19 -2.187 1.571 -3.769 1.00 10.00 O ATOM 283 CB THR A 19 -4.424 1.893 -1.913 1.00 10.00 C ATOM 284 OG1 THR A 19 -5.669 2.267 -1.307 1.00 10.00 O ATOM 285 CG2 THR A 19 -3.261 2.294 -1.010 1.00 10.00 C ATOM 0 H THR A 19 -5.345 0.854 -4.022 1.00 10.00 H new ATOM 0 HA THR A 19 -4.652 3.575 -3.194 1.00 10.00 H new ATOM 0 HB THR A 19 -4.363 0.812 -2.036 1.00 10.00 H new ATOM 0 HG1 THR A 19 -6.344 2.404 -2.004 1.00 10.00 H new ATOM 0 HG21 THR A 19 -3.371 1.811 -0.039 1.00 10.00 H new ATOM 0 HG22 THR A 19 -2.322 1.981 -1.466 1.00 10.00 H new ATOM 0 HG23 THR A 19 -3.258 3.376 -0.879 1.00 10.00 H new ATOM 293 N ASP A 20 -2.617 3.631 -4.592 1.00 10.00 N ATOM 294 CA ASP A 20 -1.328 3.791 -5.254 1.00 10.00 C ATOM 295 C ASP A 20 -0.278 4.329 -4.305 1.00 10.00 C ATOM 296 O ASP A 20 -0.306 5.493 -3.925 1.00 10.00 O ATOM 297 CB ASP A 20 -1.429 4.713 -6.480 1.00 10.00 C ATOM 298 CG ASP A 20 -2.269 5.959 -6.263 1.00 10.00 C ATOM 299 OD1 ASP A 20 -1.708 6.986 -5.834 1.00 10.00 O ATOM 300 OD2 ASP A 20 -3.482 5.927 -6.571 1.00 10.00 O ATOM 0 H ASP A 20 -3.250 4.420 -4.720 1.00 10.00 H new ATOM 0 HA ASP A 20 -1.027 2.798 -5.587 1.00 10.00 H new ATOM 0 HB2 ASP A 20 -0.424 5.015 -6.776 1.00 10.00 H new ATOM 0 HB3 ASP A 20 -1.850 4.147 -7.311 1.00 10.00 H new ATOM 305 N VAL A 21 0.659 3.481 -3.924 1.00 10.00 N ATOM 306 CA VAL A 21 1.775 3.931 -3.118 1.00 10.00 C ATOM 307 C VAL A 21 2.961 4.184 -4.025 1.00 10.00 C ATOM 308 O VAL A 21 3.537 3.269 -4.610 1.00 10.00 O ATOM 309 CB VAL A 21 2.118 2.984 -1.918 1.00 10.00 C ATOM 310 CG1 VAL A 21 1.232 1.752 -1.899 1.00 10.00 C ATOM 311 CG2 VAL A 21 3.587 2.582 -1.887 1.00 10.00 C ATOM 0 H VAL A 21 0.669 2.488 -4.157 1.00 10.00 H new ATOM 0 HA VAL A 21 1.486 4.863 -2.633 1.00 10.00 H new ATOM 0 HB VAL A 21 1.919 3.564 -1.016 1.00 10.00 H new ATOM 0 HG11 VAL A 21 1.503 1.122 -1.052 1.00 10.00 H new ATOM 0 HG12 VAL A 21 0.189 2.055 -1.807 1.00 10.00 H new ATOM 0 HG13 VAL A 21 1.367 1.192 -2.825 1.00 10.00 H new ATOM 0 HG21 VAL A 21 3.767 1.926 -1.035 1.00 10.00 H new ATOM 0 HG22 VAL A 21 3.840 2.058 -2.808 1.00 10.00 H new ATOM 0 HG23 VAL A 21 4.206 3.474 -1.795 1.00 10.00 H new ATOM 321 N HIS A 22 3.236 5.457 -4.219 1.00 10.00 N ATOM 322 CA HIS A 22 4.366 5.889 -5.007 1.00 10.00 C ATOM 323 C HIS A 22 5.532 6.217 -4.100 1.00 10.00 C ATOM 324 O HIS A 22 5.463 7.145 -3.294 1.00 10.00 O ATOM 325 CB HIS A 22 4.012 7.091 -5.904 1.00 10.00 C ATOM 326 CG HIS A 22 3.079 8.097 -5.305 1.00 10.00 C ATOM 327 ND1 HIS A 22 1.735 8.073 -5.165 1.00 10.00 N flip ATOM 328 CD2 HIS A 22 3.494 9.308 -4.803 1.00 10.00 C flip ATOM 329 CE1 HIS A 22 1.365 9.260 -4.588 1.00 10.00 C flip ATOM 330 NE2 HIS A 22 2.447 9.988 -4.381 1.00 10.00 N flip ATOM 0 H HIS A 22 2.680 6.220 -3.833 1.00 10.00 H new ATOM 0 HA HIS A 22 4.650 5.070 -5.668 1.00 10.00 H new ATOM 0 HB2 HIS A 22 4.936 7.599 -6.180 1.00 10.00 H new ATOM 0 HB3 HIS A 22 3.568 6.715 -6.825 1.00 10.00 H new ATOM 0 HD2 HIS A 22 4.518 9.649 -4.761 1.00 10.00 H new ATOM 0 HE1 HIS A 22 0.354 9.552 -4.343 1.00 10.00 H new ATOM 0 HE2 HIS A 22 2.469 10.919 -3.965 1.00 10.00 H new ATOM 339 N ASN A 23 6.580 5.421 -4.197 1.00 10.00 N ATOM 340 CA ASN A 23 7.783 5.663 -3.427 1.00 10.00 C ATOM 341 C ASN A 23 8.640 6.722 -4.118 1.00 10.00 C ATOM 342 O ASN A 23 8.609 6.842 -5.334 1.00 10.00 O ATOM 343 CB ASN A 23 8.579 4.366 -3.262 1.00 10.00 C ATOM 344 CG ASN A 23 9.964 4.585 -2.672 1.00 10.00 C ATOM 345 OD1 ASN A 23 10.143 5.377 -1.750 1.00 10.00 O ATOM 346 ND2 ASN A 23 10.957 3.895 -3.216 1.00 10.00 N ATOM 0 H ASN A 23 6.622 4.601 -4.802 1.00 10.00 H new ATOM 0 HA ASN A 23 7.500 6.025 -2.439 1.00 10.00 H new ATOM 0 HB2 ASN A 23 8.021 3.684 -2.620 1.00 10.00 H new ATOM 0 HB3 ASN A 23 8.677 3.881 -4.233 1.00 10.00 H new ATOM 0 HD21 ASN A 23 11.909 4.013 -2.870 1.00 10.00 H new ATOM 0 HD22 ASN A 23 10.769 3.246 -3.980 1.00 10.00 H new ATOM 353 N GLY A 24 9.377 7.498 -3.346 1.00 10.00 N ATOM 354 CA GLY A 24 10.309 8.444 -3.921 1.00 10.00 C ATOM 355 C GLY A 24 11.676 8.361 -3.266 1.00 10.00 C ATOM 356 O GLY A 24 12.457 9.310 -3.310 1.00 10.00 O ATOM 0 H GLY A 24 9.348 7.491 -2.326 1.00 10.00 H new ATOM 0 HA2 GLY A 24 10.406 8.254 -4.990 1.00 10.00 H new ATOM 0 HA3 GLY A 24 9.915 9.454 -3.812 1.00 10.00 H new ATOM 360 N CYS A 25 11.951 7.229 -2.630 1.00 10.00 N ATOM 361 CA CYS A 25 13.254 6.981 -2.043 1.00 10.00 C ATOM 362 C CYS A 25 14.158 6.404 -3.111 1.00 10.00 C ATOM 363 O CYS A 25 13.680 5.812 -4.075 1.00 10.00 O ATOM 364 CB CYS A 25 13.168 6.012 -0.855 1.00 10.00 C ATOM 365 SG CYS A 25 13.445 6.748 0.804 1.00 10.00 S ATOM 0 H CYS A 25 11.283 6.467 -2.509 1.00 10.00 H new ATOM 0 HA CYS A 25 13.654 7.923 -1.666 1.00 10.00 H new ATOM 0 HB2 CYS A 25 12.184 5.544 -0.864 1.00 10.00 H new ATOM 0 HB3 CYS A 25 13.899 5.218 -1.005 1.00 10.00 H new ATOM 370 N ALA A 26 15.451 6.565 -2.939 1.00 10.00 N ATOM 371 CA ALA A 26 16.411 6.114 -3.939 1.00 10.00 C ATOM 372 C ALA A 26 16.581 4.601 -3.926 1.00 10.00 C ATOM 373 O ALA A 26 17.165 4.027 -4.847 1.00 10.00 O ATOM 374 CB ALA A 26 17.749 6.803 -3.738 1.00 10.00 C ATOM 0 H ALA A 26 15.868 7.004 -2.118 1.00 10.00 H new ATOM 0 HA ALA A 26 16.015 6.387 -4.917 1.00 10.00 H new ATOM 0 HB1 ALA A 26 18.454 6.455 -4.493 1.00 10.00 H new ATOM 0 HB2 ALA A 26 17.621 7.881 -3.831 1.00 10.00 H new ATOM 0 HB3 ALA A 26 18.134 6.568 -2.746 1.00 10.00 H new ATOM 380 N ASP A 27 16.080 3.952 -2.887 1.00 10.00 N ATOM 381 CA ASP A 27 16.248 2.515 -2.748 1.00 10.00 C ATOM 382 C ASP A 27 14.909 1.801 -2.619 1.00 10.00 C ATOM 383 O ASP A 27 13.884 2.412 -2.303 1.00 10.00 O ATOM 384 CB ASP A 27 17.131 2.195 -1.538 1.00 10.00 C ATOM 385 CG ASP A 27 16.457 2.498 -0.211 1.00 10.00 C ATOM 386 OD1 ASP A 27 16.217 3.686 0.079 1.00 10.00 O ATOM 387 OD2 ASP A 27 16.147 1.541 0.536 1.00 10.00 O ATOM 0 H ASP A 27 15.557 4.395 -2.132 1.00 10.00 H new ATOM 0 HA ASP A 27 16.734 2.153 -3.654 1.00 10.00 H new ATOM 0 HB2 ASP A 27 17.407 1.141 -1.566 1.00 10.00 H new ATOM 0 HB3 ASP A 27 18.055 2.769 -1.608 1.00 10.00 H new ATOM 392 N ALA A 28 14.930 0.508 -2.920 1.00 10.00 N ATOM 393 CA ALA A 28 13.764 -0.356 -2.803 1.00 10.00 C ATOM 394 C ALA A 28 13.401 -0.596 -1.339 1.00 10.00 C ATOM 395 O ALA A 28 14.232 -1.055 -0.553 1.00 10.00 O ATOM 396 CB ALA A 28 14.038 -1.680 -3.504 1.00 10.00 C ATOM 0 H ALA A 28 15.765 0.027 -3.255 1.00 10.00 H new ATOM 0 HA ALA A 28 12.917 0.138 -3.279 1.00 10.00 H new ATOM 0 HB1 ALA A 28 13.165 -2.326 -3.416 1.00 10.00 H new ATOM 0 HB2 ALA A 28 14.249 -1.497 -4.558 1.00 10.00 H new ATOM 0 HB3 ALA A 28 14.897 -2.166 -3.041 1.00 10.00 H new ATOM 402 N VAL A 29 12.155 -0.302 -0.992 1.00 10.00 N ATOM 403 CA VAL A 29 11.672 -0.487 0.372 1.00 10.00 C ATOM 404 C VAL A 29 10.402 -1.314 0.404 1.00 10.00 C ATOM 405 O VAL A 29 9.508 -1.135 -0.418 1.00 10.00 O ATOM 406 CB VAL A 29 11.413 0.851 1.096 1.00 10.00 C ATOM 407 CG1 VAL A 29 12.710 1.617 1.309 1.00 10.00 C ATOM 408 CG2 VAL A 29 10.409 1.713 0.336 1.00 10.00 C ATOM 0 H VAL A 29 11.457 0.067 -1.638 1.00 10.00 H new ATOM 0 HA VAL A 29 12.468 -1.016 0.897 1.00 10.00 H new ATOM 0 HB VAL A 29 10.986 0.614 2.070 1.00 10.00 H new ATOM 0 HG11 VAL A 29 12.498 2.556 1.821 1.00 10.00 H new ATOM 0 HG12 VAL A 29 13.391 1.019 1.915 1.00 10.00 H new ATOM 0 HG13 VAL A 29 13.172 1.826 0.344 1.00 10.00 H new ATOM 0 HG21 VAL A 29 10.251 2.647 0.874 1.00 10.00 H new ATOM 0 HG22 VAL A 29 10.796 1.929 -0.660 1.00 10.00 H new ATOM 0 HG23 VAL A 29 9.463 1.179 0.250 1.00 10.00 H new ATOM 418 N SER A 30 10.319 -2.208 1.366 1.00 10.00 N ATOM 419 CA SER A 30 9.164 -3.063 1.499 1.00 10.00 C ATOM 420 C SER A 30 8.109 -2.369 2.330 1.00 10.00 C ATOM 421 O SER A 30 8.381 -1.882 3.426 1.00 10.00 O ATOM 422 CB SER A 30 9.574 -4.377 2.139 1.00 10.00 C ATOM 423 OG SER A 30 10.781 -4.863 1.570 1.00 10.00 O ATOM 0 H SER A 30 11.042 -2.360 2.069 1.00 10.00 H new ATOM 0 HA SER A 30 8.747 -3.271 0.514 1.00 10.00 H new ATOM 0 HB2 SER A 30 9.703 -4.239 3.212 1.00 10.00 H new ATOM 0 HB3 SER A 30 8.782 -5.114 2.006 1.00 10.00 H new ATOM 0 HG SER A 30 11.027 -5.709 1.998 1.00 10.00 H new ATOM 429 N VAL A 31 6.918 -2.283 1.780 1.00 10.00 N ATOM 430 CA VAL A 31 5.825 -1.635 2.450 1.00 10.00 C ATOM 431 C VAL A 31 4.640 -2.588 2.572 1.00 10.00 C ATOM 432 O VAL A 31 4.423 -3.448 1.722 1.00 10.00 O ATOM 433 CB VAL A 31 5.409 -0.329 1.714 1.00 10.00 C ATOM 434 CG1 VAL A 31 6.632 0.383 1.124 1.00 10.00 C ATOM 435 CG2 VAL A 31 4.357 -0.594 0.630 1.00 10.00 C ATOM 0 H VAL A 31 6.686 -2.660 0.861 1.00 10.00 H new ATOM 0 HA VAL A 31 6.155 -1.360 3.452 1.00 10.00 H new ATOM 0 HB VAL A 31 4.954 0.328 2.456 1.00 10.00 H new ATOM 0 HG11 VAL A 31 6.313 1.293 0.615 1.00 10.00 H new ATOM 0 HG12 VAL A 31 7.325 0.639 1.925 1.00 10.00 H new ATOM 0 HG13 VAL A 31 7.128 -0.276 0.412 1.00 10.00 H new ATOM 0 HG21 VAL A 31 4.094 0.344 0.141 1.00 10.00 H new ATOM 0 HG22 VAL A 31 4.761 -1.287 -0.108 1.00 10.00 H new ATOM 0 HG23 VAL A 31 3.467 -1.027 1.085 1.00 10.00 H new ATOM 445 N THR A 32 3.918 -2.451 3.658 1.00 10.00 N ATOM 446 CA THR A 32 2.730 -3.242 3.928 1.00 10.00 C ATOM 447 C THR A 32 1.555 -2.305 4.216 1.00 10.00 C ATOM 448 O THR A 32 1.765 -1.155 4.595 1.00 10.00 O ATOM 449 CB THR A 32 2.948 -4.235 5.113 1.00 10.00 C ATOM 450 OG1 THR A 32 1.783 -4.314 5.944 1.00 10.00 O ATOM 451 CG2 THR A 32 4.141 -3.862 5.970 1.00 10.00 C ATOM 0 H THR A 32 4.138 -1.779 4.393 1.00 10.00 H new ATOM 0 HA THR A 32 2.511 -3.845 3.047 1.00 10.00 H new ATOM 0 HB THR A 32 3.142 -5.207 4.659 1.00 10.00 H new ATOM 0 HG1 THR A 32 1.946 -4.944 6.677 1.00 10.00 H new ATOM 0 HG21 THR A 32 4.248 -4.584 6.779 1.00 10.00 H new ATOM 0 HG22 THR A 32 5.043 -3.866 5.359 1.00 10.00 H new ATOM 0 HG23 THR A 32 3.991 -2.867 6.389 1.00 10.00 H new ATOM 459 N VAL A 33 0.326 -2.780 4.028 1.00 10.00 N ATOM 460 CA VAL A 33 -0.849 -1.940 4.225 1.00 10.00 C ATOM 461 C VAL A 33 -1.890 -2.631 5.083 1.00 10.00 C ATOM 462 O VAL A 33 -2.167 -3.819 4.922 1.00 10.00 O ATOM 463 CB VAL A 33 -1.515 -1.520 2.900 1.00 10.00 C ATOM 464 CG1 VAL A 33 -1.337 -0.034 2.657 1.00 10.00 C ATOM 465 CG2 VAL A 33 -0.958 -2.317 1.741 1.00 10.00 C ATOM 0 H VAL A 33 0.120 -3.737 3.741 1.00 10.00 H new ATOM 0 HA VAL A 33 -0.481 -1.046 4.729 1.00 10.00 H new ATOM 0 HB VAL A 33 -2.582 -1.730 2.978 1.00 10.00 H new ATOM 0 HG11 VAL A 33 -1.815 0.241 1.717 1.00 10.00 H new ATOM 0 HG12 VAL A 33 -1.794 0.525 3.473 1.00 10.00 H new ATOM 0 HG13 VAL A 33 -0.274 0.202 2.606 1.00 10.00 H new ATOM 0 HG21 VAL A 33 -1.443 -2.003 0.817 1.00 10.00 H new ATOM 0 HG22 VAL A 33 0.116 -2.145 1.664 1.00 10.00 H new ATOM 0 HG23 VAL A 33 -1.144 -3.378 1.906 1.00 10.00 H new ATOM 475 N GLU A 34 -2.466 -1.865 5.984 1.00 10.00 N ATOM 476 CA GLU A 34 -3.466 -2.354 6.901 1.00 10.00 C ATOM 477 C GLU A 34 -4.852 -1.990 6.385 1.00 10.00 C ATOM 478 O GLU A 34 -5.175 -0.809 6.264 1.00 10.00 O ATOM 479 CB GLU A 34 -3.211 -1.710 8.260 1.00 10.00 C ATOM 480 CG GLU A 34 -4.215 -2.084 9.333 1.00 10.00 C ATOM 481 CD GLU A 34 -3.912 -1.409 10.652 1.00 10.00 C ATOM 482 OE1 GLU A 34 -4.133 -0.188 10.760 1.00 10.00 O ATOM 483 OE2 GLU A 34 -3.433 -2.091 11.581 1.00 10.00 O ATOM 0 H GLU A 34 -2.249 -0.875 6.100 1.00 10.00 H new ATOM 0 HA GLU A 34 -3.412 -3.439 6.992 1.00 10.00 H new ATOM 0 HB2 GLU A 34 -2.214 -1.991 8.600 1.00 10.00 H new ATOM 0 HB3 GLU A 34 -3.213 -0.627 8.140 1.00 10.00 H new ATOM 0 HG2 GLU A 34 -5.217 -1.806 9.005 1.00 10.00 H new ATOM 0 HG3 GLU A 34 -4.213 -3.165 9.470 1.00 10.00 H new ATOM 490 N TYR A 35 -5.656 -2.988 6.037 1.00 10.00 N ATOM 491 CA TYR A 35 -7.008 -2.712 5.577 1.00 10.00 C ATOM 492 C TYR A 35 -7.988 -2.758 6.727 1.00 10.00 C ATOM 493 O TYR A 35 -7.770 -3.438 7.726 1.00 10.00 O ATOM 494 CB TYR A 35 -7.472 -3.682 4.485 1.00 10.00 C ATOM 495 CG TYR A 35 -6.493 -3.841 3.351 1.00 10.00 C ATOM 496 CD1 TYR A 35 -6.537 -2.987 2.263 1.00 10.00 C ATOM 497 CD2 TYR A 35 -5.539 -4.849 3.361 1.00 10.00 C ATOM 498 CE1 TYR A 35 -5.651 -3.127 1.215 1.00 10.00 C ATOM 499 CE2 TYR A 35 -4.652 -4.995 2.316 1.00 10.00 C ATOM 500 CZ TYR A 35 -4.717 -4.133 1.244 1.00 10.00 C ATOM 501 OH TYR A 35 -3.840 -4.267 0.201 1.00 10.00 O ATOM 0 H TYR A 35 -5.401 -3.975 6.064 1.00 10.00 H new ATOM 0 HA TYR A 35 -6.983 -1.710 5.149 1.00 10.00 H new ATOM 0 HB2 TYR A 35 -7.654 -4.658 4.934 1.00 10.00 H new ATOM 0 HB3 TYR A 35 -8.424 -3.333 4.084 1.00 10.00 H new ATOM 0 HD1 TYR A 35 -7.276 -2.200 2.234 1.00 10.00 H new ATOM 0 HD2 TYR A 35 -5.491 -5.528 4.199 1.00 10.00 H new ATOM 0 HE1 TYR A 35 -5.692 -2.449 0.376 1.00 10.00 H new ATOM 0 HE2 TYR A 35 -3.911 -5.780 2.338 1.00 10.00 H new ATOM 0 HH TYR A 35 -2.926 -4.333 0.548 1.00 10.00 H new ATOM 511 N THR A 36 -9.065 -2.019 6.550 1.00 10.00 N ATOM 512 CA THR A 36 -10.161 -1.945 7.496 1.00 10.00 C ATOM 513 C THR A 36 -10.660 -3.326 7.970 1.00 10.00 C ATOM 514 O THR A 36 -11.156 -3.459 9.088 1.00 10.00 O ATOM 515 CB THR A 36 -11.315 -1.153 6.847 1.00 10.00 C ATOM 516 OG1 THR A 36 -10.890 0.188 6.600 1.00 10.00 O ATOM 517 CG2 THR A 36 -12.566 -1.142 7.711 1.00 10.00 C ATOM 0 H THR A 36 -9.206 -1.438 5.723 1.00 10.00 H new ATOM 0 HA THR A 36 -9.793 -1.440 8.389 1.00 10.00 H new ATOM 0 HB THR A 36 -11.571 -1.649 5.911 1.00 10.00 H new ATOM 0 HG1 THR A 36 -10.148 0.183 5.960 1.00 10.00 H new ATOM 0 HG21 THR A 36 -13.349 -0.572 7.211 1.00 10.00 H new ATOM 0 HG22 THR A 36 -12.907 -2.165 7.870 1.00 10.00 H new ATOM 0 HG23 THR A 36 -12.340 -0.681 8.673 1.00 10.00 H new ATOM 525 N HIS A 37 -10.529 -4.352 7.134 1.00 10.00 N ATOM 526 CA HIS A 37 -10.994 -5.681 7.516 1.00 10.00 C ATOM 527 C HIS A 37 -9.864 -6.705 7.486 1.00 10.00 C ATOM 528 O HIS A 37 -9.316 -7.055 8.528 1.00 10.00 O ATOM 529 CB HIS A 37 -12.163 -6.137 6.638 1.00 10.00 C ATOM 530 CG HIS A 37 -13.436 -5.393 6.906 1.00 10.00 C ATOM 531 ND1 HIS A 37 -14.369 -5.802 7.833 1.00 10.00 N ATOM 532 CD2 HIS A 37 -13.919 -4.246 6.372 1.00 10.00 C ATOM 533 CE1 HIS A 37 -15.372 -4.942 7.853 1.00 10.00 C ATOM 534 NE2 HIS A 37 -15.125 -3.988 6.979 1.00 10.00 N ATOM 0 H HIS A 37 -10.113 -4.292 6.205 1.00 10.00 H new ATOM 0 HA HIS A 37 -11.350 -5.611 8.544 1.00 10.00 H new ATOM 0 HB2 HIS A 37 -11.891 -6.011 5.590 1.00 10.00 H new ATOM 0 HB3 HIS A 37 -12.333 -7.202 6.797 1.00 10.00 H new ATOM 0 HD2 HIS A 37 -13.444 -3.645 5.610 1.00 10.00 H new ATOM 0 HE1 HIS A 37 -16.248 -5.010 8.481 1.00 10.00 H new ATOM 0 HE2 HIS A 37 -15.729 -3.189 6.785 1.00 10.00 H new ATOM 543 N GLY A 38 -9.512 -7.188 6.306 1.00 10.00 N ATOM 544 CA GLY A 38 -8.446 -8.160 6.214 1.00 10.00 C ATOM 545 C GLY A 38 -8.338 -8.774 4.839 1.00 10.00 C ATOM 546 O GLY A 38 -9.313 -9.304 4.308 1.00 10.00 O ATOM 0 H GLY A 38 -9.941 -6.927 5.418 1.00 10.00 H new ATOM 0 HA2 GLY A 38 -7.500 -7.682 6.470 1.00 10.00 H new ATOM 0 HA3 GLY A 38 -8.614 -8.948 6.948 1.00 10.00 H new ATOM 550 N GLN A 39 -7.139 -8.713 4.282 1.00 10.00 N ATOM 551 CA GLN A 39 -6.833 -9.251 2.960 1.00 10.00 C ATOM 552 C GLN A 39 -5.326 -9.374 2.826 1.00 10.00 C ATOM 553 O GLN A 39 -4.584 -8.569 3.390 1.00 10.00 O ATOM 554 CB GLN A 39 -7.369 -8.343 1.833 1.00 10.00 C ATOM 555 CG GLN A 39 -8.812 -8.617 1.426 1.00 10.00 C ATOM 556 CD GLN A 39 -9.009 -10.019 0.880 1.00 10.00 C ATOM 557 OE1 GLN A 39 -8.859 -10.258 -0.320 1.00 10.00 O ATOM 558 NE2 GLN A 39 -9.359 -10.954 1.753 1.00 10.00 N ATOM 0 H GLN A 39 -6.336 -8.282 4.741 1.00 10.00 H new ATOM 0 HA GLN A 39 -7.317 -10.223 2.863 1.00 10.00 H new ATOM 0 HB2 GLN A 39 -7.287 -7.304 2.152 1.00 10.00 H new ATOM 0 HB3 GLN A 39 -6.731 -8.459 0.957 1.00 10.00 H new ATOM 0 HG2 GLN A 39 -9.462 -8.472 2.289 1.00 10.00 H new ATOM 0 HG3 GLN A 39 -9.117 -7.891 0.672 1.00 10.00 H new ATOM 0 HE21 GLN A 39 -9.473 -10.715 2.738 1.00 10.00 H new ATOM 0 HE22 GLN A 39 -9.514 -11.912 1.439 1.00 10.00 H new ATOM 567 N TRP A 40 -4.868 -10.388 2.105 1.00 10.00 N ATOM 568 CA TRP A 40 -3.441 -10.584 1.924 1.00 10.00 C ATOM 569 C TRP A 40 -2.914 -9.594 0.886 1.00 10.00 C ATOM 570 O TRP A 40 -3.534 -9.385 -0.161 1.00 10.00 O ATOM 571 CB TRP A 40 -3.119 -12.035 1.530 1.00 10.00 C ATOM 572 CG TRP A 40 -3.522 -12.383 0.136 1.00 10.00 C ATOM 573 CD1 TRP A 40 -2.773 -12.199 -0.987 1.00 10.00 C ATOM 574 CD2 TRP A 40 -4.758 -12.970 -0.289 1.00 10.00 C ATOM 575 NE1 TRP A 40 -3.467 -12.614 -2.087 1.00 10.00 N ATOM 576 CE2 TRP A 40 -4.688 -13.100 -1.688 1.00 10.00 C ATOM 577 CE3 TRP A 40 -5.918 -13.397 0.373 1.00 10.00 C ATOM 578 CZ2 TRP A 40 -5.733 -13.634 -2.438 1.00 10.00 C ATOM 579 CZ3 TRP A 40 -6.952 -13.927 -0.374 1.00 10.00 C ATOM 580 CH2 TRP A 40 -6.853 -14.043 -1.766 1.00 10.00 C ATOM 0 H TRP A 40 -5.458 -11.079 1.642 1.00 10.00 H new ATOM 0 HA TRP A 40 -2.939 -10.396 2.873 1.00 10.00 H new ATOM 0 HB2 TRP A 40 -2.048 -12.203 1.641 1.00 10.00 H new ATOM 0 HB3 TRP A 40 -3.621 -12.710 2.223 1.00 10.00 H new ATOM 0 HD1 TRP A 40 -1.776 -11.785 -1.005 1.00 10.00 H new ATOM 0 HE1 TRP A 40 -3.133 -12.570 -3.050 1.00 10.00 H new ATOM 0 HE3 TRP A 40 -6.001 -13.313 1.446 1.00 10.00 H new ATOM 0 HZ2 TRP A 40 -5.662 -13.722 -3.512 1.00 10.00 H new ATOM 0 HZ3 TRP A 40 -7.852 -14.257 0.124 1.00 10.00 H new ATOM 0 HH2 TRP A 40 -7.678 -14.464 -2.321 1.00 10.00 H new ATOM 591 N ALA A 41 -1.768 -9.001 1.204 1.00 10.00 N ATOM 592 CA ALA A 41 -1.180 -7.889 0.447 1.00 10.00 C ATOM 593 C ALA A 41 -0.138 -7.135 1.283 1.00 10.00 C ATOM 594 O ALA A 41 0.881 -6.728 0.736 1.00 10.00 O ATOM 595 CB ALA A 41 -2.224 -6.883 -0.019 1.00 10.00 C ATOM 0 H ALA A 41 -1.208 -9.281 2.009 1.00 10.00 H new ATOM 0 HA ALA A 41 -0.710 -8.345 -0.425 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -1.735 -6.082 -0.573 1.00 10.00 H new ATOM 0 HB2 ALA A 41 -2.947 -7.382 -0.664 1.00 10.00 H new ATOM 0 HB3 ALA A 41 -2.738 -6.464 0.846 1.00 10.00 H new ATOM 601 N PRO A 42 -0.416 -6.877 2.601 1.00 10.00 N ATOM 602 CA PRO A 42 0.499 -6.171 3.531 1.00 10.00 C ATOM 603 C PRO A 42 1.939 -6.715 3.610 1.00 10.00 C ATOM 604 O PRO A 42 2.358 -7.189 4.663 1.00 10.00 O ATOM 605 CB PRO A 42 -0.188 -6.327 4.913 1.00 10.00 C ATOM 606 CG PRO A 42 -1.272 -7.321 4.706 1.00 10.00 C ATOM 607 CD PRO A 42 -1.691 -7.161 3.283 1.00 10.00 C ATOM 0 HA PRO A 42 0.637 -5.147 3.184 1.00 10.00 H new ATOM 0 HB2 PRO A 42 0.520 -6.670 5.667 1.00 10.00 H new ATOM 0 HB3 PRO A 42 -0.589 -5.375 5.262 1.00 10.00 H new ATOM 0 HG2 PRO A 42 -0.918 -8.334 4.900 1.00 10.00 H new ATOM 0 HG3 PRO A 42 -2.106 -7.139 5.384 1.00 10.00 H new ATOM 0 HD2 PRO A 42 -2.165 -8.063 2.896 1.00 10.00 H new ATOM 0 HD3 PRO A 42 -2.406 -6.348 3.160 1.00 10.00 H new ATOM 615 N CYS A 43 2.660 -6.637 2.491 1.00 10.00 N ATOM 616 CA CYS A 43 4.123 -6.758 2.428 1.00 10.00 C ATOM 617 C CYS A 43 4.569 -6.842 0.974 1.00 10.00 C ATOM 618 O CYS A 43 4.478 -7.891 0.345 1.00 10.00 O ATOM 619 CB CYS A 43 4.665 -7.957 3.213 1.00 10.00 C ATOM 620 SG CYS A 43 5.318 -7.520 4.864 1.00 10.00 S ATOM 0 H CYS A 43 2.234 -6.484 1.577 1.00 10.00 H new ATOM 0 HA CYS A 43 4.535 -5.866 2.900 1.00 10.00 H new ATOM 0 HB2 CYS A 43 3.870 -8.693 3.330 1.00 10.00 H new ATOM 0 HB3 CYS A 43 5.456 -8.432 2.633 1.00 10.00 H new ATOM 625 N ARG A 44 5.023 -5.724 0.436 1.00 10.00 N ATOM 626 CA ARG A 44 5.472 -5.663 -0.941 1.00 10.00 C ATOM 627 C ARG A 44 6.616 -4.662 -1.061 1.00 10.00 C ATOM 628 O ARG A 44 6.506 -3.535 -0.581 1.00 10.00 O ATOM 629 CB ARG A 44 4.307 -5.253 -1.852 1.00 10.00 C ATOM 630 CG ARG A 44 4.263 -5.992 -3.187 1.00 10.00 C ATOM 631 CD ARG A 44 5.302 -5.488 -4.200 1.00 10.00 C ATOM 632 NE ARG A 44 6.003 -6.597 -4.857 1.00 10.00 N ATOM 633 CZ ARG A 44 6.911 -6.445 -5.821 1.00 10.00 C ATOM 634 NH1 ARG A 44 7.330 -5.236 -6.160 1.00 10.00 N ATOM 635 NH2 ARG A 44 7.422 -7.511 -6.424 1.00 10.00 N ATOM 0 H ARG A 44 5.090 -4.839 0.939 1.00 10.00 H new ATOM 0 HA ARG A 44 5.827 -6.646 -1.251 1.00 10.00 H new ATOM 0 HB2 ARG A 44 3.370 -5.426 -1.323 1.00 10.00 H new ATOM 0 HB3 ARG A 44 4.371 -4.182 -2.045 1.00 10.00 H new ATOM 0 HG2 ARG A 44 4.425 -7.055 -3.010 1.00 10.00 H new ATOM 0 HG3 ARG A 44 3.267 -5.889 -3.618 1.00 10.00 H new ATOM 0 HD2 ARG A 44 4.808 -4.873 -4.952 1.00 10.00 H new ATOM 0 HD3 ARG A 44 6.026 -4.850 -3.692 1.00 10.00 H new ATOM 0 HE ARG A 44 5.781 -7.546 -4.556 1.00 10.00 H new ATOM 0 HH11 ARG A 44 6.958 -4.415 -5.683 1.00 10.00 H new ATOM 0 HH12 ARG A 44 8.025 -5.126 -6.898 1.00 10.00 H new ATOM 0 HH21 ARG A 44 7.120 -8.446 -6.150 1.00 10.00 H new ATOM 0 HH22 ARG A 44 8.117 -7.395 -7.162 1.00 10.00 H new ATOM 649 N VAL A 45 7.711 -5.069 -1.686 1.00 10.00 N ATOM 650 CA VAL A 45 8.854 -4.182 -1.869 1.00 10.00 C ATOM 651 C VAL A 45 8.607 -3.237 -3.036 1.00 10.00 C ATOM 652 O VAL A 45 8.069 -3.624 -4.072 1.00 10.00 O ATOM 653 CB VAL A 45 10.183 -4.964 -2.064 1.00 10.00 C ATOM 654 CG1 VAL A 45 9.953 -6.211 -2.892 1.00 10.00 C ATOM 655 CG2 VAL A 45 11.259 -4.095 -2.712 1.00 10.00 C ATOM 0 H VAL A 45 7.834 -6.004 -2.074 1.00 10.00 H new ATOM 0 HA VAL A 45 8.962 -3.598 -0.955 1.00 10.00 H new ATOM 0 HB VAL A 45 10.537 -5.255 -1.075 1.00 10.00 H new ATOM 0 HG11 VAL A 45 10.896 -6.744 -3.017 1.00 10.00 H new ATOM 0 HG12 VAL A 45 9.235 -6.857 -2.386 1.00 10.00 H new ATOM 0 HG13 VAL A 45 9.562 -5.931 -3.870 1.00 10.00 H new ATOM 0 HG21 VAL A 45 12.173 -4.677 -2.832 1.00 10.00 H new ATOM 0 HG22 VAL A 45 10.914 -3.756 -3.689 1.00 10.00 H new ATOM 0 HG23 VAL A 45 11.459 -3.231 -2.078 1.00 10.00 H new ATOM 665 N ILE A 46 8.972 -1.989 -2.841 1.00 10.00 N ATOM 666 CA ILE A 46 8.760 -0.968 -3.819 1.00 10.00 C ATOM 667 C ILE A 46 10.048 -0.699 -4.559 1.00 10.00 C ATOM 668 O ILE A 46 11.133 -0.809 -3.997 1.00 10.00 O ATOM 669 CB ILE A 46 8.293 0.341 -3.141 1.00 10.00 C ATOM 670 CG1 ILE A 46 7.164 1.004 -3.917 1.00 10.00 C ATOM 671 CG2 ILE A 46 9.452 1.297 -2.947 1.00 10.00 C ATOM 672 CD1 ILE A 46 5.813 0.405 -3.598 1.00 10.00 C ATOM 0 H ILE A 46 9.427 -1.661 -1.989 1.00 10.00 H new ATOM 0 HA ILE A 46 7.992 -1.309 -4.513 1.00 10.00 H new ATOM 0 HB ILE A 46 7.903 0.077 -2.158 1.00 10.00 H new ATOM 0 HG12 ILE A 46 7.148 2.070 -3.690 1.00 10.00 H new ATOM 0 HG13 ILE A 46 7.357 0.909 -4.986 1.00 10.00 H new ATOM 0 HG21 ILE A 46 9.095 2.209 -2.468 1.00 10.00 H new ATOM 0 HG22 ILE A 46 10.208 0.829 -2.317 1.00 10.00 H new ATOM 0 HG23 ILE A 46 9.887 1.542 -3.916 1.00 10.00 H new ATOM 0 HD11 ILE A 46 5.043 0.914 -4.178 1.00 10.00 H new ATOM 0 HD12 ILE A 46 5.816 -0.655 -3.851 1.00 10.00 H new ATOM 0 HD13 ILE A 46 5.604 0.524 -2.535 1.00 10.00 H new ATOM 684 N GLU A 47 9.923 -0.374 -5.813 1.00 10.00 N ATOM 685 CA GLU A 47 11.047 0.114 -6.567 1.00 10.00 C ATOM 686 C GLU A 47 11.144 1.621 -6.354 1.00 10.00 C ATOM 687 O GLU A 47 10.119 2.275 -6.186 1.00 10.00 O ATOM 688 CB GLU A 47 10.871 -0.264 -8.031 1.00 10.00 C ATOM 689 CG GLU A 47 10.570 -1.744 -8.188 1.00 10.00 C ATOM 690 CD GLU A 47 10.506 -2.185 -9.633 1.00 10.00 C ATOM 691 OE1 GLU A 47 11.533 -2.087 -10.334 1.00 10.00 O ATOM 692 OE2 GLU A 47 9.433 -2.648 -10.068 1.00 10.00 O ATOM 0 H GLU A 47 9.051 -0.438 -6.339 1.00 10.00 H new ATOM 0 HA GLU A 47 11.982 -0.336 -6.233 1.00 10.00 H new ATOM 0 HB2 GLU A 47 10.061 0.322 -8.465 1.00 10.00 H new ATOM 0 HB3 GLU A 47 11.776 -0.014 -8.584 1.00 10.00 H new ATOM 0 HG2 GLU A 47 11.337 -2.322 -7.671 1.00 10.00 H new ATOM 0 HG3 GLU A 47 9.620 -1.969 -7.703 1.00 10.00 H new ATOM 699 N PRO A 48 12.367 2.161 -6.246 1.00 10.00 N ATOM 700 CA PRO A 48 12.603 3.600 -6.119 1.00 10.00 C ATOM 701 C PRO A 48 11.794 4.424 -7.118 1.00 10.00 C ATOM 702 O PRO A 48 12.223 4.639 -8.252 1.00 10.00 O ATOM 703 CB PRO A 48 14.099 3.764 -6.408 1.00 10.00 C ATOM 704 CG PRO A 48 14.714 2.408 -6.284 1.00 10.00 C ATOM 705 CD PRO A 48 13.605 1.387 -6.180 1.00 10.00 C ATOM 0 HA PRO A 48 12.301 3.956 -5.134 1.00 10.00 H new ATOM 0 HB2 PRO A 48 14.257 4.170 -7.407 1.00 10.00 H new ATOM 0 HB3 PRO A 48 14.555 4.461 -5.704 1.00 10.00 H new ATOM 0 HG2 PRO A 48 15.343 2.197 -7.148 1.00 10.00 H new ATOM 0 HG3 PRO A 48 15.355 2.362 -5.404 1.00 10.00 H new ATOM 0 HD2 PRO A 48 13.660 0.661 -6.992 1.00 10.00 H new ATOM 0 HD3 PRO A 48 13.671 0.827 -5.247 1.00 10.00 H new ATOM 713 N GLY A 49 10.602 4.848 -6.709 1.00 10.00 N ATOM 714 CA GLY A 49 9.776 5.661 -7.584 1.00 10.00 C ATOM 715 C GLY A 49 8.596 4.895 -8.142 1.00 10.00 C ATOM 716 O GLY A 49 7.809 5.436 -8.923 1.00 10.00 O ATOM 0 H GLY A 49 10.196 4.646 -5.796 1.00 10.00 H new ATOM 0 HA2 GLY A 49 9.414 6.529 -7.033 1.00 10.00 H new ATOM 0 HA3 GLY A 49 10.384 6.036 -8.407 1.00 10.00 H new ATOM 720 N GLY A 50 8.457 3.642 -7.733 1.00 10.00 N ATOM 721 CA GLY A 50 7.410 2.803 -8.262 1.00 10.00 C ATOM 722 C GLY A 50 6.150 2.823 -7.423 1.00 10.00 C ATOM 723 O GLY A 50 6.038 3.597 -6.472 1.00 10.00 O ATOM 0 H GLY A 50 9.056 3.193 -7.040 1.00 10.00 H new ATOM 0 HA2 GLY A 50 7.170 3.127 -9.275 1.00 10.00 H new ATOM 0 HA3 GLY A 50 7.775 1.778 -8.333 1.00 10.00 H new ATOM 727 N TRP A 51 5.212 1.954 -7.777 1.00 10.00 N ATOM 728 CA TRP A 51 3.923 1.883 -7.109 1.00 10.00 C ATOM 729 C TRP A 51 3.696 0.515 -6.494 1.00 10.00 C ATOM 730 O TRP A 51 4.432 -0.439 -6.758 1.00 10.00 O ATOM 731 CB TRP A 51 2.781 2.181 -8.088 1.00 10.00 C ATOM 732 CG TRP A 51 2.446 3.630 -8.246 1.00 10.00 C ATOM 733 CD1 TRP A 51 3.191 4.704 -7.864 1.00 10.00 C ATOM 734 CD2 TRP A 51 1.254 4.160 -8.838 1.00 10.00 C ATOM 735 NE1 TRP A 51 2.528 5.866 -8.180 1.00 10.00 N ATOM 736 CE2 TRP A 51 1.341 5.556 -8.781 1.00 10.00 C ATOM 737 CE3 TRP A 51 0.120 3.585 -9.410 1.00 10.00 C ATOM 738 CZ2 TRP A 51 0.341 6.386 -9.271 1.00 10.00 C ATOM 739 CZ3 TRP A 51 -0.877 4.405 -9.903 1.00 10.00 C ATOM 740 CH2 TRP A 51 -0.758 5.796 -9.831 1.00 10.00 C ATOM 0 H TRP A 51 5.325 1.280 -8.534 1.00 10.00 H new ATOM 0 HA TRP A 51 3.932 2.634 -6.319 1.00 10.00 H new ATOM 0 HB2 TRP A 51 3.045 1.776 -9.065 1.00 10.00 H new ATOM 0 HB3 TRP A 51 1.889 1.652 -7.754 1.00 10.00 H new ATOM 0 HD1 TRP A 51 4.157 4.651 -7.385 1.00 10.00 H new ATOM 0 HE1 TRP A 51 2.868 6.810 -7.995 1.00 10.00 H new ATOM 0 HE3 TRP A 51 0.022 2.511 -9.467 1.00 10.00 H new ATOM 0 HZ2 TRP A 51 0.428 7.461 -9.212 1.00 10.00 H new ATOM 0 HZ3 TRP A 51 -1.758 3.967 -10.349 1.00 10.00 H new ATOM 0 HH2 TRP A 51 -1.549 6.416 -10.225 1.00 10.00 H new ATOM 751 N ALA A 52 2.666 0.439 -5.674 1.00 10.00 N ATOM 752 CA ALA A 52 2.196 -0.809 -5.125 1.00 10.00 C ATOM 753 C ALA A 52 0.690 -0.722 -5.013 1.00 10.00 C ATOM 754 O ALA A 52 0.161 0.054 -4.225 1.00 10.00 O ATOM 755 CB ALA A 52 2.838 -1.100 -3.773 1.00 10.00 C ATOM 0 H ALA A 52 2.130 1.252 -5.370 1.00 10.00 H new ATOM 0 HA ALA A 52 2.476 -1.635 -5.779 1.00 10.00 H new ATOM 0 HB1 ALA A 52 2.462 -2.048 -3.388 1.00 10.00 H new ATOM 0 HB2 ALA A 52 3.920 -1.160 -3.889 1.00 10.00 H new ATOM 0 HB3 ALA A 52 2.592 -0.301 -3.074 1.00 10.00 H new ATOM 761 N THR A 53 0.014 -1.481 -5.850 1.00 10.00 N ATOM 762 CA THR A 53 -1.432 -1.436 -5.938 1.00 10.00 C ATOM 763 C THR A 53 -2.067 -2.221 -4.813 1.00 10.00 C ATOM 764 O THR A 53 -1.778 -3.406 -4.627 1.00 10.00 O ATOM 765 CB THR A 53 -1.892 -2.016 -7.285 1.00 10.00 C ATOM 766 OG1 THR A 53 -1.266 -1.302 -8.362 1.00 10.00 O ATOM 767 CG2 THR A 53 -3.409 -1.958 -7.416 1.00 10.00 C ATOM 0 H THR A 53 0.450 -2.146 -6.488 1.00 10.00 H new ATOM 0 HA THR A 53 -1.744 -0.395 -5.858 1.00 10.00 H new ATOM 0 HB THR A 53 -1.593 -3.063 -7.331 1.00 10.00 H new ATOM 0 HG1 THR A 53 -1.943 -0.793 -8.855 1.00 10.00 H new ATOM 0 HG21 THR A 53 -3.707 -2.375 -8.378 1.00 10.00 H new ATOM 0 HG22 THR A 53 -3.866 -2.536 -6.613 1.00 10.00 H new ATOM 0 HG23 THR A 53 -3.740 -0.922 -7.351 1.00 10.00 H new ATOM 775 N PHE A 54 -2.963 -1.565 -4.090 1.00 10.00 N ATOM 776 CA PHE A 54 -3.592 -2.182 -2.948 1.00 10.00 C ATOM 777 C PHE A 54 -5.063 -1.855 -2.979 1.00 10.00 C ATOM 778 O PHE A 54 -5.442 -0.727 -3.309 1.00 10.00 O ATOM 779 CB PHE A 54 -2.929 -1.725 -1.627 1.00 10.00 C ATOM 780 CG PHE A 54 -1.496 -2.161 -1.490 1.00 10.00 C ATOM 781 CD1 PHE A 54 -1.158 -3.508 -1.529 1.00 10.00 C ATOM 782 CD2 PHE A 54 -0.485 -1.229 -1.327 1.00 10.00 C ATOM 783 CE1 PHE A 54 0.154 -3.913 -1.407 1.00 10.00 C ATOM 784 CE2 PHE A 54 0.830 -1.630 -1.203 1.00 10.00 C ATOM 785 CZ PHE A 54 1.153 -2.972 -1.245 1.00 10.00 C ATOM 0 H PHE A 54 -3.265 -0.609 -4.279 1.00 10.00 H new ATOM 0 HA PHE A 54 -3.464 -3.263 -2.996 1.00 10.00 H new ATOM 0 HB2 PHE A 54 -2.977 -0.638 -1.563 1.00 10.00 H new ATOM 0 HB3 PHE A 54 -3.502 -2.119 -0.787 1.00 10.00 H new ATOM 0 HD1 PHE A 54 -1.934 -4.248 -1.657 1.00 10.00 H new ATOM 0 HD2 PHE A 54 -0.728 -0.177 -1.297 1.00 10.00 H new ATOM 0 HE1 PHE A 54 0.401 -4.964 -1.438 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.608 -0.892 -1.073 1.00 10.00 H new ATOM 0 HZ PHE A 54 2.182 -3.285 -1.152 1.00 10.00 H new ATOM 795 N ALA A 55 -5.881 -2.861 -2.704 1.00 10.00 N ATOM 796 CA ALA A 55 -7.326 -2.722 -2.778 1.00 10.00 C ATOM 797 C ALA A 55 -7.791 -1.516 -1.992 1.00 10.00 C ATOM 798 O ALA A 55 -7.776 -1.515 -0.757 1.00 10.00 O ATOM 799 CB ALA A 55 -8.010 -3.986 -2.276 1.00 10.00 C ATOM 0 H ALA A 55 -5.564 -3.789 -2.425 1.00 10.00 H new ATOM 0 HA ALA A 55 -7.601 -2.573 -3.822 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -9.091 -3.864 -2.339 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -7.704 -4.833 -2.890 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -7.725 -4.167 -1.240 1.00 10.00 H new ATOM 805 N GLY A 56 -8.163 -0.475 -2.720 1.00 10.00 N ATOM 806 CA GLY A 56 -8.695 0.699 -2.089 1.00 10.00 C ATOM 807 C GLY A 56 -10.062 0.426 -1.504 1.00 10.00 C ATOM 808 O GLY A 56 -10.515 -0.719 -1.481 1.00 10.00 O ATOM 0 H GLY A 56 -8.103 -0.428 -3.737 1.00 10.00 H new ATOM 0 HA2 GLY A 56 -8.018 1.032 -1.302 1.00 10.00 H new ATOM 0 HA3 GLY A 56 -8.761 1.509 -2.816 1.00 10.00 H new ATOM 812 N TYR A 57 -10.748 1.457 -1.066 1.00 10.00 N ATOM 813 CA TYR A 57 -12.032 1.254 -0.423 1.00 10.00 C ATOM 814 C TYR A 57 -13.158 1.193 -1.463 1.00 10.00 C ATOM 815 O TYR A 57 -13.873 2.163 -1.704 1.00 10.00 O ATOM 816 CB TYR A 57 -12.285 2.329 0.644 1.00 10.00 C ATOM 817 CG TYR A 57 -12.443 3.746 0.119 1.00 10.00 C ATOM 818 CD1 TYR A 57 -11.389 4.404 -0.505 1.00 10.00 C ATOM 819 CD2 TYR A 57 -13.651 4.430 0.253 1.00 10.00 C ATOM 820 CE1 TYR A 57 -11.530 5.693 -0.981 1.00 10.00 C ATOM 821 CE2 TYR A 57 -13.797 5.719 -0.223 1.00 10.00 C ATOM 822 CZ TYR A 57 -12.737 6.344 -0.838 1.00 10.00 C ATOM 823 OH TYR A 57 -12.881 7.628 -1.308 1.00 10.00 O ATOM 0 H TYR A 57 -10.448 2.429 -1.139 1.00 10.00 H new ATOM 0 HA TYR A 57 -12.016 0.292 0.090 1.00 10.00 H new ATOM 0 HB2 TYR A 57 -13.186 2.062 1.197 1.00 10.00 H new ATOM 0 HB3 TYR A 57 -11.458 2.313 1.354 1.00 10.00 H new ATOM 0 HD1 TYR A 57 -10.442 3.898 -0.620 1.00 10.00 H new ATOM 0 HD2 TYR A 57 -14.486 3.944 0.737 1.00 10.00 H new ATOM 0 HE1 TYR A 57 -10.700 6.188 -1.462 1.00 10.00 H new ATOM 0 HE2 TYR A 57 -14.740 6.234 -0.113 1.00 10.00 H new ATOM 0 HH TYR A 57 -13.792 7.941 -1.129 1.00 10.00 H new ATOM 887 N TYR A 63 -10.461 -1.206 3.197 1.00 10.00 N ATOM 888 CA TYR A 63 -9.943 0.135 3.017 1.00 10.00 C ATOM 889 C TYR A 63 -8.593 0.227 3.692 1.00 10.00 C ATOM 890 O TYR A 63 -8.487 0.026 4.898 1.00 10.00 O ATOM 891 CB TYR A 63 -10.905 1.179 3.606 1.00 10.00 C ATOM 892 CG TYR A 63 -10.362 2.595 3.629 1.00 10.00 C ATOM 893 CD1 TYR A 63 -9.710 3.121 2.521 1.00 10.00 C ATOM 894 CD2 TYR A 63 -10.495 3.402 4.755 1.00 10.00 C ATOM 895 CE1 TYR A 63 -9.207 4.407 2.534 1.00 10.00 C ATOM 896 CE2 TYR A 63 -9.994 4.688 4.773 1.00 10.00 C ATOM 897 CZ TYR A 63 -9.384 5.198 3.683 1.00 10.00 C ATOM 898 OH TYR A 63 -8.852 6.469 3.682 1.00 10.00 O ATOM 0 HA TYR A 63 -9.842 0.342 1.952 1.00 10.00 H new ATOM 0 HB2 TYR A 63 -11.830 1.168 3.029 1.00 10.00 H new ATOM 0 HB3 TYR A 63 -11.160 0.885 4.624 1.00 10.00 H new ATOM 0 HD1 TYR A 63 -9.595 2.514 1.635 1.00 10.00 H new ATOM 0 HD2 TYR A 63 -10.998 3.016 5.629 1.00 10.00 H new ATOM 0 HE1 TYR A 63 -8.685 4.800 1.674 1.00 10.00 H new ATOM 0 HE2 TYR A 63 -10.091 5.289 5.665 1.00 10.00 H new ATOM 0 HH TYR A 63 -9.048 6.906 4.537 1.00 10.00 H new ATOM 908 N VAL A 64 -7.556 0.476 2.914 1.00 10.00 N ATOM 909 CA VAL A 64 -6.231 0.636 3.477 1.00 10.00 C ATOM 910 C VAL A 64 -6.202 1.898 4.340 1.00 10.00 C ATOM 911 O VAL A 64 -6.613 2.976 3.900 1.00 10.00 O ATOM 912 CB VAL A 64 -5.118 0.670 2.389 1.00 10.00 C ATOM 913 CG1 VAL A 64 -5.701 0.438 0.996 1.00 10.00 C ATOM 914 CG2 VAL A 64 -4.334 1.976 2.428 1.00 10.00 C ATOM 0 H VAL A 64 -7.605 0.571 1.900 1.00 10.00 H new ATOM 0 HA VAL A 64 -6.017 -0.235 4.096 1.00 10.00 H new ATOM 0 HB VAL A 64 -4.426 -0.142 2.612 1.00 10.00 H new ATOM 0 HG11 VAL A 64 -4.900 0.467 0.257 1.00 10.00 H new ATOM 0 HG12 VAL A 64 -6.189 -0.536 0.964 1.00 10.00 H new ATOM 0 HG13 VAL A 64 -6.430 1.217 0.772 1.00 10.00 H new ATOM 0 HG21 VAL A 64 -3.566 1.963 1.654 1.00 10.00 H new ATOM 0 HG22 VAL A 64 -5.011 2.812 2.253 1.00 10.00 H new ATOM 0 HG23 VAL A 64 -3.863 2.089 3.405 1.00 10.00 H new ATOM 924 N THR A 65 -5.767 1.752 5.575 1.00 10.00 N ATOM 925 CA THR A 65 -5.786 2.864 6.503 1.00 10.00 C ATOM 926 C THR A 65 -4.401 3.144 7.070 1.00 10.00 C ATOM 927 O THR A 65 -4.121 4.253 7.536 1.00 10.00 O ATOM 928 CB THR A 65 -6.764 2.605 7.674 1.00 10.00 C ATOM 929 OG1 THR A 65 -6.378 1.417 8.374 1.00 10.00 O ATOM 930 CG2 THR A 65 -8.209 2.456 7.199 1.00 10.00 C ATOM 0 H THR A 65 -5.399 0.881 5.957 1.00 10.00 H new ATOM 0 HA THR A 65 -6.122 3.733 5.938 1.00 10.00 H new ATOM 0 HB THR A 65 -6.714 3.471 8.334 1.00 10.00 H new ATOM 0 HG1 THR A 65 -6.999 1.258 9.115 1.00 10.00 H new ATOM 0 HG21 THR A 65 -8.857 2.276 8.057 1.00 10.00 H new ATOM 0 HG22 THR A 65 -8.522 3.370 6.693 1.00 10.00 H new ATOM 0 HG23 THR A 65 -8.280 1.616 6.508 1.00 10.00 H new ATOM 938 N GLY A 66 -3.537 2.144 7.037 1.00 10.00 N ATOM 939 CA GLY A 66 -2.210 2.329 7.574 1.00 10.00 C ATOM 940 C GLY A 66 -1.152 1.622 6.772 1.00 10.00 C ATOM 941 O GLY A 66 -1.237 0.418 6.548 1.00 10.00 O ATOM 0 H GLY A 66 -3.728 1.219 6.653 1.00 10.00 H new ATOM 0 HA2 GLY A 66 -1.982 3.394 7.608 1.00 10.00 H new ATOM 0 HA3 GLY A 66 -2.185 1.965 8.601 1.00 10.00 H new ATOM 945 N LEU A 67 -0.168 2.372 6.327 1.00 10.00 N ATOM 946 CA LEU A 67 1.006 1.781 5.719 1.00 10.00 C ATOM 947 C LEU A 67 1.981 1.403 6.822 1.00 10.00 C ATOM 948 O LEU A 67 1.987 2.000 7.897 1.00 10.00 O ATOM 949 CB LEU A 67 1.662 2.729 4.697 1.00 10.00 C ATOM 950 CG LEU A 67 1.275 2.489 3.229 1.00 10.00 C ATOM 951 CD1 LEU A 67 1.597 3.704 2.389 1.00 10.00 C ATOM 952 CD2 LEU A 67 2.024 1.302 2.655 1.00 10.00 C ATOM 0 H LEU A 67 -0.156 3.391 6.374 1.00 10.00 H new ATOM 0 HA LEU A 67 0.711 0.890 5.165 1.00 10.00 H new ATOM 0 HB2 LEU A 67 1.402 3.754 4.960 1.00 10.00 H new ATOM 0 HB3 LEU A 67 2.745 2.641 4.788 1.00 10.00 H new ATOM 0 HG LEU A 67 0.203 2.291 3.206 1.00 10.00 H new ATOM 0 HD11 LEU A 67 1.316 3.515 1.353 1.00 10.00 H new ATOM 0 HD12 LEU A 67 1.042 4.564 2.765 1.00 10.00 H new ATOM 0 HD13 LEU A 67 2.666 3.911 2.443 1.00 10.00 H new ATOM 0 HD21 LEU A 67 1.731 1.155 1.615 1.00 10.00 H new ATOM 0 HD22 LEU A 67 3.097 1.489 2.707 1.00 10.00 H new ATOM 0 HD23 LEU A 67 1.784 0.408 3.230 1.00 10.00 H new ATOM 964 N HIS A 68 2.773 0.397 6.547 1.00 10.00 N ATOM 965 CA HIS A 68 3.728 -0.151 7.495 1.00 10.00 C ATOM 966 C HIS A 68 4.983 -0.541 6.740 1.00 10.00 C ATOM 967 O HIS A 68 4.890 -0.986 5.605 1.00 10.00 O ATOM 968 CB HIS A 68 3.131 -1.386 8.166 1.00 10.00 C ATOM 969 CG HIS A 68 2.410 -1.111 9.450 1.00 10.00 C ATOM 970 ND1 HIS A 68 2.969 -1.351 10.684 1.00 10.00 N ATOM 971 CD2 HIS A 68 1.156 -0.653 9.692 1.00 10.00 C ATOM 972 CE1 HIS A 68 2.096 -1.056 11.627 1.00 10.00 C ATOM 973 NE2 HIS A 68 0.989 -0.628 11.055 1.00 10.00 N ATOM 0 H HIS A 68 2.777 -0.077 5.644 1.00 10.00 H new ATOM 0 HA HIS A 68 3.965 0.589 8.259 1.00 10.00 H new ATOM 0 HB2 HIS A 68 2.439 -1.862 7.471 1.00 10.00 H new ATOM 0 HB3 HIS A 68 3.931 -2.101 8.360 1.00 10.00 H new ATOM 0 HD2 HIS A 68 0.426 -0.362 8.951 1.00 10.00 H new ATOM 0 HE1 HIS A 68 2.261 -1.150 12.690 1.00 10.00 H new ATOM 0 HE2 HIS A 68 0.146 -0.327 11.544 1.00 10.00 H new ATOM 982 N THR A 69 6.154 -0.344 7.305 1.00 10.00 N ATOM 983 CA THR A 69 7.352 -0.773 6.612 1.00 10.00 C ATOM 984 C THR A 69 7.566 -2.263 6.815 1.00 10.00 C ATOM 985 O THR A 69 7.590 -2.754 7.944 1.00 10.00 O ATOM 986 CB THR A 69 8.605 -0.001 7.043 1.00 10.00 C ATOM 987 OG1 THR A 69 8.242 1.080 7.917 1.00 10.00 O ATOM 988 CG2 THR A 69 9.322 0.546 5.815 1.00 10.00 C ATOM 0 H THR A 69 6.303 0.096 8.213 1.00 10.00 H new ATOM 0 HA THR A 69 7.197 -0.558 5.555 1.00 10.00 H new ATOM 0 HB THR A 69 9.272 -0.678 7.576 1.00 10.00 H new ATOM 0 HG1 THR A 69 9.048 1.566 8.188 1.00 10.00 H new ATOM 0 HG21 THR A 69 10.211 1.094 6.127 1.00 10.00 H new ATOM 0 HG22 THR A 69 9.613 -0.280 5.166 1.00 10.00 H new ATOM 0 HG23 THR A 69 8.655 1.216 5.273 1.00 10.00 H new ATOM 996 N CYS A 70 7.693 -2.973 5.711 1.00 10.00 N ATOM 997 CA CYS A 70 7.847 -4.411 5.742 1.00 10.00 C ATOM 998 C CYS A 70 9.331 -4.767 5.683 1.00 10.00 C ATOM 999 O CYS A 70 10.131 -3.979 5.174 1.00 10.00 O ATOM 1000 CB CYS A 70 7.092 -5.051 4.572 1.00 10.00 C ATOM 1001 SG CYS A 70 7.207 -6.871 4.490 1.00 10.00 S ATOM 0 H CYS A 70 7.692 -2.571 4.774 1.00 10.00 H new ATOM 0 HA CYS A 70 7.427 -4.798 6.670 1.00 10.00 H new ATOM 0 HB2 CYS A 70 6.041 -4.770 4.639 1.00 10.00 H new ATOM 0 HB3 CYS A 70 7.474 -4.635 3.640 1.00 10.00 H new ATOM 1006 N ASP A 71 9.707 -5.925 6.202 1.00 10.00 N ATOM 1007 CA ASP A 71 11.080 -6.393 6.090 1.00 10.00 C ATOM 1008 C ASP A 71 11.147 -7.508 5.068 1.00 10.00 C ATOM 1009 O ASP A 71 10.222 -8.306 4.985 1.00 10.00 O ATOM 1010 CB ASP A 71 11.643 -6.871 7.438 1.00 10.00 C ATOM 1011 CG ASP A 71 10.855 -8.006 8.063 1.00 10.00 C ATOM 1012 OD1 ASP A 71 9.729 -7.752 8.547 1.00 10.00 O ATOM 1013 OD2 ASP A 71 11.340 -9.158 8.046 1.00 10.00 O ATOM 0 H ASP A 71 9.083 -6.557 6.704 1.00 10.00 H new ATOM 0 HA ASP A 71 11.696 -5.554 5.767 1.00 10.00 H new ATOM 0 HB2 ASP A 71 12.675 -7.192 7.297 1.00 10.00 H new ATOM 0 HB3 ASP A 71 11.663 -6.030 8.131 1.00 10.00 H new