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 :FLIP amide:sc= 0.233 F(o=-2.6,f=-1.6) USER MOD Set 1.2: A 19 THR OG1 : rot 45:sc= -1.85! USER MOD Set 2.1: A 18 TYR OH : rot 70:sc= 1.12 USER MOD Set 2.2: A 53 THR OG1 : rot -69:sc= 2.46 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -55:sc= 0.0354 USER MOD Single : A 22 HIS : no HD1:sc= -0.0804 K(o=-0.08,f=-2.2!) USER MOD Single : A 23 ASN : amide:sc= -3.19 K(o=-3.2,f=-14!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.808 USER MOD Single : A 35 TYR OH : rot 130:sc= -0.819 USER MOD Single : A 36 THR OG1 : rot -150:sc= -1 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 GLN : amide:sc= 0.0584 K(o=0.058,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 -32:sc= 0.766 USER MOD Single : A 68 HIS : no HD1:sc= 0.525 K(o=0.53,f=-2.9!) USER MOD Single : A 69 THR OG1 : rot 180:sc= -1.18 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 5 4.186 6.919 7.122 1.00 10.00 N ATOM 46 CA PRO A 5 4.068 5.451 7.049 1.00 10.00 C ATOM 47 C PRO A 5 5.238 4.800 6.315 1.00 10.00 C ATOM 48 O PRO A 5 5.870 5.423 5.464 1.00 10.00 O ATOM 49 CB PRO A 5 2.771 5.245 6.266 1.00 10.00 C ATOM 50 CG PRO A 5 2.583 6.495 5.487 1.00 10.00 C ATOM 51 CD PRO A 5 3.118 7.593 6.358 1.00 10.00 C ATOM 0 HA PRO A 5 4.070 4.995 8.039 1.00 10.00 H new ATOM 0 HB2 PRO A 5 2.841 4.378 5.609 1.00 10.00 H new ATOM 0 HB3 PRO A 5 1.930 5.069 6.937 1.00 10.00 H new ATOM 0 HG2 PRO A 5 3.118 6.451 4.538 1.00 10.00 H new ATOM 0 HG3 PRO A 5 1.531 6.657 5.253 1.00 10.00 H new ATOM 0 HD2 PRO A 5 3.506 8.423 5.768 1.00 10.00 H new ATOM 0 HD3 PRO A 5 2.348 8.000 7.013 1.00 10.00 H new ATOM 59 N VAL A 6 5.499 3.539 6.663 1.00 10.00 N ATOM 60 CA VAL A 6 6.583 2.734 6.080 1.00 10.00 C ATOM 61 C VAL A 6 7.914 3.514 6.039 1.00 10.00 C ATOM 62 O VAL A 6 8.246 4.234 6.981 1.00 10.00 O ATOM 63 CB VAL A 6 6.208 2.170 4.667 1.00 10.00 C ATOM 64 CG1 VAL A 6 4.835 1.558 4.671 1.00 10.00 C ATOM 65 CG2 VAL A 6 6.293 3.202 3.566 1.00 10.00 C ATOM 0 H VAL A 6 4.958 3.038 7.367 1.00 10.00 H new ATOM 0 HA VAL A 6 6.724 1.877 6.738 1.00 10.00 H new ATOM 0 HB VAL A 6 6.953 1.403 4.455 1.00 10.00 H new ATOM 0 HG11 VAL A 6 4.604 1.176 3.677 1.00 10.00 H new ATOM 0 HG12 VAL A 6 4.803 0.740 5.391 1.00 10.00 H new ATOM 0 HG13 VAL A 6 4.100 2.314 4.949 1.00 10.00 H new ATOM 0 HG21 VAL A 6 6.020 2.743 2.616 1.00 10.00 H new ATOM 0 HG22 VAL A 6 5.609 4.022 3.783 1.00 10.00 H new ATOM 0 HG23 VAL A 6 7.311 3.586 3.505 1.00 10.00 H new ATOM 75 N ALA A 7 8.671 3.339 4.958 1.00 10.00 N ATOM 76 CA ALA A 7 9.937 4.026 4.714 1.00 10.00 C ATOM 77 C ALA A 7 9.809 5.557 4.712 1.00 10.00 C ATOM 78 O ALA A 7 10.797 6.257 4.508 1.00 10.00 O ATOM 79 CB ALA A 7 10.483 3.551 3.377 1.00 10.00 C ATOM 0 H ALA A 7 8.414 2.698 4.207 1.00 10.00 H new ATOM 0 HA ALA A 7 10.614 3.781 5.532 1.00 10.00 H new ATOM 0 HB1 ALA A 7 11.430 4.051 3.172 1.00 10.00 H new ATOM 0 HB2 ALA A 7 10.642 2.473 3.411 1.00 10.00 H new ATOM 0 HB3 ALA A 7 9.770 3.788 2.588 1.00 10.00 H new ATOM 85 N GLU A 8 8.581 6.056 4.889 1.00 10.00 N ATOM 86 CA GLU A 8 8.282 7.496 4.978 1.00 10.00 C ATOM 87 C GLU A 8 8.311 8.189 3.615 1.00 10.00 C ATOM 88 O GLU A 8 7.636 9.196 3.411 1.00 10.00 O ATOM 89 CB GLU A 8 9.221 8.203 5.968 1.00 10.00 C ATOM 90 CG GLU A 8 9.069 7.714 7.397 1.00 10.00 C ATOM 91 CD GLU A 8 9.756 8.612 8.404 1.00 10.00 C ATOM 92 OE1 GLU A 8 10.960 8.394 8.671 1.00 10.00 O ATOM 93 OE2 GLU A 8 9.108 9.547 8.926 1.00 10.00 O ATOM 0 H GLU A 8 7.753 5.466 4.976 1.00 10.00 H new ATOM 0 HA GLU A 8 7.262 7.575 5.354 1.00 10.00 H new ATOM 0 HB2 GLU A 8 10.252 8.054 5.649 1.00 10.00 H new ATOM 0 HB3 GLU A 8 9.029 9.276 5.936 1.00 10.00 H new ATOM 0 HG2 GLU A 8 8.009 7.647 7.642 1.00 10.00 H new ATOM 0 HG3 GLU A 8 9.479 6.707 7.477 1.00 10.00 H new ATOM 100 N CYS A 9 9.081 7.649 2.689 1.00 10.00 N ATOM 101 CA CYS A 9 9.224 8.252 1.369 1.00 10.00 C ATOM 102 C CYS A 9 8.124 7.806 0.409 1.00 10.00 C ATOM 103 O CYS A 9 8.000 8.345 -0.689 1.00 10.00 O ATOM 104 CB CYS A 9 10.568 7.882 0.756 1.00 10.00 C ATOM 105 SG CYS A 9 12.024 8.250 1.783 1.00 10.00 S ATOM 0 H CYS A 9 9.619 6.793 2.823 1.00 10.00 H new ATOM 0 HA CYS A 9 9.151 9.330 1.512 1.00 10.00 H new ATOM 0 HB2 CYS A 9 10.564 6.816 0.531 1.00 10.00 H new ATOM 0 HB3 CYS A 9 10.672 8.408 -0.193 1.00 10.00 H new ATOM 110 N VAL A 10 7.350 6.804 0.795 1.00 10.00 N ATOM 111 CA VAL A 10 6.334 6.269 -0.100 1.00 10.00 C ATOM 112 C VAL A 10 4.982 6.913 0.215 1.00 10.00 C ATOM 113 O VAL A 10 4.656 7.139 1.382 1.00 10.00 O ATOM 114 CB VAL A 10 6.254 4.713 -0.040 1.00 10.00 C ATOM 115 CG1 VAL A 10 7.488 4.126 0.628 1.00 10.00 C ATOM 116 CG2 VAL A 10 4.980 4.218 0.638 1.00 10.00 C ATOM 0 H VAL A 10 7.403 6.350 1.707 1.00 10.00 H new ATOM 0 HA VAL A 10 6.616 6.519 -1.123 1.00 10.00 H new ATOM 0 HB VAL A 10 6.220 4.362 -1.071 1.00 10.00 H new ATOM 0 HG11 VAL A 10 7.405 3.040 0.656 1.00 10.00 H new ATOM 0 HG12 VAL A 10 8.376 4.407 0.063 1.00 10.00 H new ATOM 0 HG13 VAL A 10 7.569 4.510 1.645 1.00 10.00 H new ATOM 0 HG21 VAL A 10 4.976 3.128 0.653 1.00 10.00 H new ATOM 0 HG22 VAL A 10 4.942 4.595 1.660 1.00 10.00 H new ATOM 0 HG23 VAL A 10 4.111 4.577 0.086 1.00 10.00 H new ATOM 126 N GLU A 11 4.209 7.220 -0.816 1.00 10.00 N ATOM 127 CA GLU A 11 2.965 7.957 -0.634 1.00 10.00 C ATOM 128 C GLU A 11 1.821 7.290 -1.388 1.00 10.00 C ATOM 129 O GLU A 11 1.864 7.184 -2.610 1.00 10.00 O ATOM 130 CB GLU A 11 3.138 9.408 -1.108 1.00 10.00 C ATOM 131 CG GLU A 11 1.840 10.199 -1.167 1.00 10.00 C ATOM 132 CD GLU A 11 2.043 11.620 -1.652 1.00 10.00 C ATOM 133 OE1 GLU A 11 2.091 11.834 -2.884 1.00 10.00 O ATOM 134 OE2 GLU A 11 2.166 12.532 -0.810 1.00 10.00 O ATOM 0 H GLU A 11 4.419 6.972 -1.783 1.00 10.00 H new ATOM 0 HA GLU A 11 2.719 7.956 0.428 1.00 10.00 H new ATOM 0 HB2 GLU A 11 3.832 9.917 -0.439 1.00 10.00 H new ATOM 0 HB3 GLU A 11 3.594 9.404 -2.098 1.00 10.00 H new ATOM 0 HG2 GLU A 11 1.139 9.690 -1.829 1.00 10.00 H new ATOM 0 HG3 GLU A 11 1.386 10.219 -0.176 1.00 10.00 H new ATOM 141 N TYR A 12 0.817 6.805 -0.664 1.00 10.00 N ATOM 142 CA TYR A 12 -0.349 6.217 -1.315 1.00 10.00 C ATOM 143 C TYR A 12 -1.454 7.228 -1.576 1.00 10.00 C ATOM 144 O TYR A 12 -1.496 8.315 -0.997 1.00 10.00 O ATOM 145 CB TYR A 12 -0.917 5.001 -0.557 1.00 10.00 C ATOM 146 CG TYR A 12 -1.356 5.215 0.889 1.00 10.00 C ATOM 147 CD1 TYR A 12 -1.611 6.502 1.339 1.00 10.00 C ATOM 148 CD2 TYR A 12 -1.506 4.169 1.797 1.00 10.00 C ATOM 149 CE1 TYR A 12 -2.008 6.748 2.635 1.00 10.00 C ATOM 150 CE2 TYR A 12 -1.905 4.406 3.100 1.00 10.00 C ATOM 151 CZ TYR A 12 -2.162 5.513 3.541 1.00 10.00 C ATOM 152 OH TYR A 12 -2.554 5.938 4.812 1.00 10.00 O ATOM 0 H TYR A 12 0.786 6.806 0.356 1.00 10.00 H new ATOM 0 HA TYR A 12 0.023 5.866 -2.278 1.00 10.00 H new ATOM 0 HB2 TYR A 12 -1.774 4.626 -1.117 1.00 10.00 H new ATOM 0 HB3 TYR A 12 -0.161 4.216 -0.566 1.00 10.00 H new ATOM 0 HD1 TYR A 12 -1.496 7.331 0.657 1.00 10.00 H new ATOM 0 HD2 TYR A 12 -1.307 3.156 1.478 1.00 10.00 H new ATOM 0 HE1 TYR A 12 -2.200 7.748 2.994 1.00 10.00 H new ATOM 0 HE2 TYR A 12 -1.994 3.560 3.766 1.00 10.00 H new ATOM 0 HH TYR A 12 -2.657 5.160 5.400 1.00 10.00 H new ATOM 162 N PHE A 13 -2.331 6.837 -2.477 1.00 10.00 N ATOM 163 CA PHE A 13 -3.551 7.551 -2.774 1.00 10.00 C ATOM 164 C PHE A 13 -4.611 6.506 -3.082 1.00 10.00 C ATOM 165 O PHE A 13 -4.276 5.365 -3.393 1.00 10.00 O ATOM 166 CB PHE A 13 -3.342 8.503 -3.961 1.00 10.00 C ATOM 167 CG PHE A 13 -4.564 9.282 -4.362 1.00 10.00 C ATOM 168 CD1 PHE A 13 -4.996 10.367 -3.613 1.00 10.00 C ATOM 169 CD2 PHE A 13 -5.276 8.930 -5.497 1.00 10.00 C ATOM 170 CE1 PHE A 13 -6.116 11.082 -3.991 1.00 10.00 C ATOM 171 CE2 PHE A 13 -6.394 9.640 -5.878 1.00 10.00 C ATOM 172 CZ PHE A 13 -6.816 10.717 -5.123 1.00 10.00 C ATOM 0 H PHE A 13 -2.210 5.992 -3.036 1.00 10.00 H new ATOM 0 HA PHE A 13 -3.862 8.167 -1.930 1.00 10.00 H new ATOM 0 HB2 PHE A 13 -2.546 9.204 -3.711 1.00 10.00 H new ATOM 0 HB3 PHE A 13 -2.999 7.924 -4.818 1.00 10.00 H new ATOM 0 HD1 PHE A 13 -4.452 10.655 -2.726 1.00 10.00 H new ATOM 0 HD2 PHE A 13 -4.951 8.089 -6.091 1.00 10.00 H new ATOM 0 HE1 PHE A 13 -6.443 11.926 -3.401 1.00 10.00 H new ATOM 0 HE2 PHE A 13 -6.939 9.355 -6.765 1.00 10.00 H new ATOM 0 HZ PHE A 13 -7.693 11.273 -5.418 1.00 10.00 H new ATOM 182 N GLN A 14 -5.873 6.855 -2.961 1.00 10.00 N ATOM 183 CA GLN A 14 -6.926 5.879 -3.168 1.00 10.00 C ATOM 184 C GLN A 14 -7.805 6.258 -4.353 1.00 10.00 C ATOM 185 O GLN A 14 -8.667 7.130 -4.249 1.00 10.00 O ATOM 186 CB GLN A 14 -7.779 5.701 -1.903 1.00 10.00 C ATOM 187 CG GLN A 14 -7.167 4.780 -0.856 1.00 10.00 C ATOM 188 CD GLN A 14 -5.945 5.358 -0.162 1.00 10.00 C ATOM 189 OE1 GLN A 14 -5.928 6.666 0.053 1.00 10.00 O flip ATOM 190 NE2 GLN A 14 -5.033 4.623 0.204 1.00 10.00 N flip ATOM 0 H GLN A 14 -6.195 7.793 -2.724 1.00 10.00 H new ATOM 0 HA GLN A 14 -6.445 4.926 -3.391 1.00 10.00 H new ATOM 0 HB2 GLN A 14 -7.949 6.679 -1.454 1.00 10.00 H new ATOM 0 HB3 GLN A 14 -8.754 5.308 -2.190 1.00 10.00 H new ATOM 0 HG2 GLN A 14 -7.922 4.548 -0.105 1.00 10.00 H new ATOM 0 HG3 GLN A 14 -6.891 3.839 -1.332 1.00 10.00 H new ATOM 0 HE21 GLN A 14 -5.081 3.621 0.021 1.00 10.00 H new ATOM 0 HE22 GLN A 14 -4.227 5.014 0.691 1.00 10.00 H new ATOM 199 N SER A 15 -7.575 5.600 -5.478 1.00 10.00 N ATOM 200 CA SER A 15 -8.392 5.798 -6.653 1.00 10.00 C ATOM 201 C SER A 15 -9.491 4.738 -6.648 1.00 10.00 C ATOM 202 O SER A 15 -9.374 3.691 -7.288 1.00 10.00 O ATOM 203 CB SER A 15 -7.539 5.714 -7.928 1.00 10.00 C ATOM 204 OG SER A 15 -8.266 6.143 -9.068 1.00 10.00 O ATOM 0 H SER A 15 -6.823 4.921 -5.597 1.00 10.00 H new ATOM 0 HA SER A 15 -8.841 6.791 -6.638 1.00 10.00 H new ATOM 0 HB2 SER A 15 -6.647 6.329 -7.811 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.202 4.688 -8.075 1.00 10.00 H new ATOM 0 HG SER A 15 -9.094 5.624 -9.142 1.00 10.00 H new ATOM 210 N TRP A 16 -10.529 5.006 -5.855 1.00 10.00 N ATOM 211 CA TRP A 16 -11.612 4.057 -5.607 1.00 10.00 C ATOM 212 C TRP A 16 -11.073 2.787 -4.944 1.00 10.00 C ATOM 213 O TRP A 16 -10.954 2.731 -3.727 1.00 10.00 O ATOM 214 CB TRP A 16 -12.376 3.722 -6.893 1.00 10.00 C ATOM 215 CG TRP A 16 -12.896 4.937 -7.596 1.00 10.00 C ATOM 216 CD1 TRP A 16 -13.848 5.802 -7.145 1.00 10.00 C ATOM 217 CD2 TRP A 16 -12.492 5.422 -8.881 1.00 10.00 C ATOM 218 NE1 TRP A 16 -14.058 6.797 -8.067 1.00 10.00 N ATOM 219 CE2 TRP A 16 -13.237 6.585 -9.144 1.00 10.00 C ATOM 220 CE3 TRP A 16 -11.570 4.981 -9.832 1.00 10.00 C ATOM 221 CZ2 TRP A 16 -13.086 7.314 -10.321 1.00 10.00 C ATOM 222 CZ3 TRP A 16 -11.423 5.703 -10.997 1.00 10.00 C ATOM 223 CH2 TRP A 16 -12.178 6.857 -11.236 1.00 10.00 C ATOM 0 H TRP A 16 -10.642 5.893 -5.364 1.00 10.00 H new ATOM 0 HA TRP A 16 -12.318 4.530 -4.924 1.00 10.00 H new ATOM 0 HB2 TRP A 16 -11.719 3.172 -7.567 1.00 10.00 H new ATOM 0 HB3 TRP A 16 -13.210 3.063 -6.653 1.00 10.00 H new ATOM 0 HD1 TRP A 16 -14.363 5.717 -6.199 1.00 10.00 H new ATOM 0 HE1 TRP A 16 -14.718 7.569 -7.967 1.00 10.00 H new ATOM 0 HE3 TRP A 16 -10.983 4.091 -9.658 1.00 10.00 H new ATOM 0 HZ2 TRP A 16 -13.665 8.207 -10.504 1.00 10.00 H new ATOM 0 HZ3 TRP A 16 -10.712 5.372 -11.739 1.00 10.00 H new ATOM 0 HH2 TRP A 16 -12.041 7.397 -12.161 1.00 10.00 H new ATOM 234 N ARG A 17 -10.678 1.801 -5.745 1.00 10.00 N ATOM 235 CA ARG A 17 -10.215 0.520 -5.207 1.00 10.00 C ATOM 236 C ARG A 17 -8.763 0.254 -5.592 1.00 10.00 C ATOM 237 O ARG A 17 -8.312 -0.893 -5.626 1.00 10.00 O ATOM 238 CB ARG A 17 -11.111 -0.642 -5.676 1.00 10.00 C ATOM 239 CG ARG A 17 -11.110 -0.895 -7.183 1.00 10.00 C ATOM 240 CD ARG A 17 -11.963 0.115 -7.934 1.00 10.00 C ATOM 241 NE ARG A 17 -12.043 -0.191 -9.360 1.00 10.00 N ATOM 242 CZ ARG A 17 -12.720 0.543 -10.240 1.00 10.00 C ATOM 243 NH1 ARG A 17 -13.379 1.625 -9.837 1.00 10.00 N ATOM 244 NH2 ARG A 17 -12.742 0.189 -11.518 1.00 10.00 N ATOM 0 H ARG A 17 -10.668 1.861 -6.763 1.00 10.00 H new ATOM 0 HA ARG A 17 -10.278 0.583 -4.121 1.00 10.00 H new ATOM 0 HB2 ARG A 17 -10.792 -1.553 -5.170 1.00 10.00 H new ATOM 0 HB3 ARG A 17 -12.134 -0.443 -5.358 1.00 10.00 H new ATOM 0 HG2 ARG A 17 -10.087 -0.853 -7.556 1.00 10.00 H new ATOM 0 HG3 ARG A 17 -11.481 -1.901 -7.381 1.00 10.00 H new ATOM 0 HD2 ARG A 17 -12.967 0.129 -7.509 1.00 10.00 H new ATOM 0 HD3 ARG A 17 -11.546 1.113 -7.800 1.00 10.00 H new ATOM 0 HE ARG A 17 -11.551 -1.016 -9.702 1.00 10.00 H new ATOM 0 HH11 ARG A 17 -13.366 1.893 -8.853 1.00 10.00 H new ATOM 0 HH12 ARG A 17 -13.898 2.187 -10.512 1.00 10.00 H new ATOM 0 HH21 ARG A 17 -12.241 -0.645 -11.825 1.00 10.00 H new ATOM 0 HH22 ARG A 17 -13.260 0.750 -12.194 1.00 10.00 H new ATOM 258 N TYR A 18 -8.026 1.323 -5.813 1.00 10.00 N ATOM 259 CA TYR A 18 -6.647 1.239 -6.246 1.00 10.00 C ATOM 260 C TYR A 18 -5.815 2.166 -5.387 1.00 10.00 C ATOM 261 O TYR A 18 -5.784 3.373 -5.623 1.00 10.00 O ATOM 262 CB TYR A 18 -6.528 1.669 -7.708 1.00 10.00 C ATOM 263 CG TYR A 18 -5.423 0.996 -8.503 1.00 10.00 C ATOM 264 CD1 TYR A 18 -4.103 1.398 -8.327 1.00 10.00 C ATOM 265 CD2 TYR A 18 -5.678 -0.040 -9.407 1.00 10.00 C ATOM 266 CE1 TYR A 18 -3.072 0.799 -9.022 1.00 10.00 C ATOM 267 CE2 TYR A 18 -4.646 -0.638 -10.104 1.00 10.00 C ATOM 268 CZ TYR A 18 -3.451 -0.260 -10.014 1.00 10.00 C ATOM 269 OH TYR A 18 -2.325 -0.812 -10.612 1.00 10.00 O ATOM 0 H TYR A 18 -8.368 2.277 -5.697 1.00 10.00 H new ATOM 0 HA TYR A 18 -6.296 0.211 -6.149 1.00 10.00 H new ATOM 0 HB2 TYR A 18 -7.479 1.473 -8.204 1.00 10.00 H new ATOM 0 HB3 TYR A 18 -6.368 2.747 -7.739 1.00 10.00 H new ATOM 0 HD1 TYR A 18 -3.881 2.195 -7.633 1.00 10.00 H new ATOM 0 HD2 TYR A 18 -6.693 -0.376 -9.562 1.00 10.00 H new ATOM 0 HE1 TYR A 18 -2.042 1.079 -8.859 1.00 10.00 H new ATOM 0 HE2 TYR A 18 -4.877 -1.468 -10.756 1.00 10.00 H new ATOM 0 HH TYR A 18 -1.833 -1.346 -9.953 1.00 10.00 H new ATOM 279 N THR A 19 -5.209 1.620 -4.360 1.00 10.00 N ATOM 280 CA THR A 19 -4.323 2.386 -3.517 1.00 10.00 C ATOM 281 C THR A 19 -2.918 2.409 -4.112 1.00 10.00 C ATOM 282 O THR A 19 -2.188 1.420 -4.063 1.00 10.00 O ATOM 283 CB THR A 19 -4.342 1.825 -2.084 1.00 10.00 C ATOM 284 OG1 THR A 19 -5.555 2.232 -1.443 1.00 10.00 O ATOM 285 CG2 THR A 19 -3.146 2.286 -1.265 1.00 10.00 C ATOM 0 H THR A 19 -5.314 0.643 -4.087 1.00 10.00 H new ATOM 0 HA THR A 19 -4.668 3.419 -3.467 1.00 10.00 H new ATOM 0 HB THR A 19 -4.286 0.738 -2.147 1.00 10.00 H new ATOM 0 HG1 THR A 19 -6.309 2.101 -2.055 1.00 10.00 H new ATOM 0 HG21 THR A 19 -3.207 1.863 -0.262 1.00 10.00 H new ATOM 0 HG22 THR A 19 -2.226 1.952 -1.745 1.00 10.00 H new ATOM 0 HG23 THR A 19 -3.147 3.374 -1.200 1.00 10.00 H new ATOM 293 N ASP A 20 -2.596 3.536 -4.742 1.00 10.00 N ATOM 294 CA ASP A 20 -1.297 3.752 -5.372 1.00 10.00 C ATOM 295 C ASP A 20 -0.281 4.280 -4.380 1.00 10.00 C ATOM 296 O ASP A 20 -0.344 5.431 -3.972 1.00 10.00 O ATOM 297 CB ASP A 20 -1.400 4.740 -6.548 1.00 10.00 C ATOM 298 CG ASP A 20 -2.192 5.998 -6.236 1.00 10.00 C ATOM 299 OD1 ASP A 20 -3.435 5.921 -6.189 1.00 10.00 O ATOM 300 OD2 ASP A 20 -1.565 7.069 -6.057 1.00 10.00 O ATOM 0 H ASP A 20 -3.232 4.329 -4.830 1.00 10.00 H new ATOM 0 HA ASP A 20 -0.967 2.782 -5.743 1.00 10.00 H new ATOM 0 HB2 ASP A 20 -0.395 5.025 -6.858 1.00 10.00 H new ATOM 0 HB3 ASP A 20 -1.863 4.233 -7.395 1.00 10.00 H new ATOM 305 N VAL A 21 0.673 3.449 -4.004 1.00 10.00 N ATOM 306 CA VAL A 21 1.757 3.912 -3.163 1.00 10.00 C ATOM 307 C VAL A 21 2.974 4.177 -4.028 1.00 10.00 C ATOM 308 O VAL A 21 3.569 3.270 -4.608 1.00 10.00 O ATOM 309 CB VAL A 21 2.067 2.972 -1.953 1.00 10.00 C ATOM 310 CG1 VAL A 21 1.214 1.714 -1.983 1.00 10.00 C ATOM 311 CG2 VAL A 21 3.543 2.611 -1.851 1.00 10.00 C ATOM 0 H VAL A 21 0.719 2.464 -4.264 1.00 10.00 H new ATOM 0 HA VAL A 21 1.442 4.843 -2.692 1.00 10.00 H new ATOM 0 HB VAL A 21 1.809 3.541 -1.060 1.00 10.00 H new ATOM 0 HG11 VAL A 21 1.460 1.087 -1.126 1.00 10.00 H new ATOM 0 HG12 VAL A 21 0.160 1.988 -1.942 1.00 10.00 H new ATOM 0 HG13 VAL A 21 1.410 1.163 -2.903 1.00 10.00 H new ATOM 0 HG21 VAL A 21 3.699 1.957 -0.993 1.00 10.00 H new ATOM 0 HG22 VAL A 21 3.856 2.098 -2.760 1.00 10.00 H new ATOM 0 HG23 VAL A 21 4.132 3.520 -1.726 1.00 10.00 H new ATOM 321 N HIS A 22 3.255 5.458 -4.191 1.00 10.00 N ATOM 322 CA HIS A 22 4.400 5.914 -4.954 1.00 10.00 C ATOM 323 C HIS A 22 5.540 6.292 -4.020 1.00 10.00 C ATOM 324 O HIS A 22 5.454 7.272 -3.285 1.00 10.00 O ATOM 325 CB HIS A 22 4.026 7.097 -5.878 1.00 10.00 C ATOM 326 CG HIS A 22 2.748 7.819 -5.524 1.00 10.00 C ATOM 327 ND1 HIS A 22 2.700 9.076 -4.950 1.00 10.00 N ATOM 328 CD2 HIS A 22 1.459 7.453 -5.715 1.00 10.00 C ATOM 329 CE1 HIS A 22 1.432 9.440 -4.807 1.00 10.00 C ATOM 330 NE2 HIS A 22 0.668 8.469 -5.267 1.00 10.00 N ATOM 0 H HIS A 22 2.693 6.212 -3.796 1.00 10.00 H new ATOM 0 HA HIS A 22 4.731 5.094 -5.591 1.00 10.00 H new ATOM 0 HB2 HIS A 22 4.844 7.817 -5.867 1.00 10.00 H new ATOM 0 HB3 HIS A 22 3.942 6.725 -6.899 1.00 10.00 H new ATOM 0 HD2 HIS A 22 1.118 6.523 -6.145 1.00 10.00 H new ATOM 0 HE1 HIS A 22 1.085 10.372 -4.386 1.00 10.00 H new ATOM 0 HE2 HIS A 22 -0.352 8.477 -5.285 1.00 10.00 H new ATOM 339 N ASN A 23 6.598 5.492 -4.043 1.00 10.00 N ATOM 340 CA ASN A 23 7.765 5.729 -3.196 1.00 10.00 C ATOM 341 C ASN A 23 8.658 6.811 -3.817 1.00 10.00 C ATOM 342 O ASN A 23 8.549 7.089 -5.005 1.00 10.00 O ATOM 343 CB ASN A 23 8.559 4.420 -3.008 1.00 10.00 C ATOM 344 CG ASN A 23 9.884 4.612 -2.272 1.00 10.00 C ATOM 345 OD1 ASN A 23 9.991 5.409 -1.342 1.00 10.00 O ATOM 346 ND2 ASN A 23 10.914 3.894 -2.702 1.00 10.00 N ATOM 0 H ASN A 23 6.674 4.669 -4.641 1.00 10.00 H new ATOM 0 HA ASN A 23 7.427 6.075 -2.219 1.00 10.00 H new ATOM 0 HB2 ASN A 23 7.945 3.708 -2.456 1.00 10.00 H new ATOM 0 HB3 ASN A 23 8.756 3.980 -3.986 1.00 10.00 H new ATOM 0 HD21 ASN A 23 11.827 3.995 -2.258 1.00 10.00 H new ATOM 0 HD22 ASN A 23 10.793 3.241 -3.476 1.00 10.00 H new ATOM 353 N GLY A 24 9.520 7.431 -3.014 1.00 10.00 N ATOM 354 CA GLY A 24 10.488 8.384 -3.534 1.00 10.00 C ATOM 355 C GLY A 24 11.758 8.425 -2.701 1.00 10.00 C ATOM 356 O GLY A 24 12.482 9.414 -2.712 1.00 10.00 O ATOM 0 H GLY A 24 9.565 7.289 -2.005 1.00 10.00 H new ATOM 0 HA2 GLY A 24 10.738 8.121 -4.562 1.00 10.00 H new ATOM 0 HA3 GLY A 24 10.040 9.377 -3.559 1.00 10.00 H new ATOM 360 N CYS A 25 12.029 7.337 -1.982 1.00 10.00 N ATOM 361 CA CYS A 25 13.208 7.250 -1.115 1.00 10.00 C ATOM 362 C CYS A 25 14.479 7.047 -1.928 1.00 10.00 C ATOM 363 O CYS A 25 15.585 7.222 -1.414 1.00 10.00 O ATOM 364 CB CYS A 25 13.055 6.092 -0.135 1.00 10.00 C ATOM 365 SG CYS A 25 13.146 6.562 1.630 1.00 10.00 S ATOM 0 H CYS A 25 11.447 6.499 -1.981 1.00 10.00 H new ATOM 0 HA CYS A 25 13.287 8.191 -0.570 1.00 10.00 H new ATOM 0 HB2 CYS A 25 12.097 5.604 -0.317 1.00 10.00 H new ATOM 0 HB3 CYS A 25 13.832 5.356 -0.341 1.00 10.00 H new ATOM 370 N ALA A 26 14.282 6.640 -3.184 1.00 10.00 N ATOM 371 CA ALA A 26 15.366 6.358 -4.139 1.00 10.00 C ATOM 372 C ALA A 26 15.886 4.935 -3.983 1.00 10.00 C ATOM 373 O ALA A 26 16.711 4.481 -4.774 1.00 10.00 O ATOM 374 CB ALA A 26 16.503 7.359 -4.033 1.00 10.00 C ATOM 0 H ALA A 26 13.352 6.494 -3.576 1.00 10.00 H new ATOM 0 HA ALA A 26 14.937 6.459 -5.136 1.00 10.00 H new ATOM 0 HB1 ALA A 26 17.278 7.108 -4.758 1.00 10.00 H new ATOM 0 HB2 ALA A 26 16.126 8.361 -4.237 1.00 10.00 H new ATOM 0 HB3 ALA A 26 16.923 7.328 -3.028 1.00 10.00 H new ATOM 380 N ASP A 27 15.404 4.232 -2.968 1.00 10.00 N ATOM 381 CA ASP A 27 15.774 2.838 -2.776 1.00 10.00 C ATOM 382 C ASP A 27 14.533 1.964 -2.653 1.00 10.00 C ATOM 383 O ASP A 27 13.441 2.451 -2.343 1.00 10.00 O ATOM 384 CB ASP A 27 16.657 2.666 -1.532 1.00 10.00 C ATOM 385 CG ASP A 27 15.885 2.773 -0.233 1.00 10.00 C ATOM 386 OD1 ASP A 27 15.223 3.809 -0.008 1.00 10.00 O ATOM 387 OD2 ASP A 27 15.963 1.830 0.585 1.00 10.00 O ATOM 0 H ASP A 27 14.760 4.602 -2.269 1.00 10.00 H new ATOM 0 HA ASP A 27 16.343 2.524 -3.651 1.00 10.00 H new ATOM 0 HB2 ASP A 27 17.150 1.695 -1.575 1.00 10.00 H new ATOM 0 HB3 ASP A 27 17.442 3.422 -1.544 1.00 10.00 H new ATOM 392 N ALA A 28 14.709 0.682 -2.949 1.00 10.00 N ATOM 393 CA ALA A 28 13.643 -0.311 -2.825 1.00 10.00 C ATOM 394 C ALA A 28 13.292 -0.553 -1.365 1.00 10.00 C ATOM 395 O ALA A 28 14.151 -0.930 -0.568 1.00 10.00 O ATOM 396 CB ALA A 28 14.057 -1.620 -3.485 1.00 10.00 C ATOM 0 H ALA A 28 15.594 0.299 -3.282 1.00 10.00 H new ATOM 0 HA ALA A 28 12.760 0.078 -3.332 1.00 10.00 H new ATOM 0 HB1 ALA A 28 13.253 -2.349 -3.384 1.00 10.00 H new ATOM 0 HB2 ALA A 28 14.259 -1.447 -4.542 1.00 10.00 H new ATOM 0 HB3 ALA A 28 14.956 -2.003 -3.002 1.00 10.00 H new ATOM 402 N VAL A 29 12.033 -0.345 -1.017 1.00 10.00 N ATOM 403 CA VAL A 29 11.589 -0.556 0.354 1.00 10.00 C ATOM 404 C VAL A 29 10.358 -1.437 0.408 1.00 10.00 C ATOM 405 O VAL A 29 9.453 -1.311 -0.410 1.00 10.00 O ATOM 406 CB VAL A 29 11.284 0.761 1.093 1.00 10.00 C ATOM 407 CG1 VAL A 29 12.529 1.623 1.219 1.00 10.00 C ATOM 408 CG2 VAL A 29 10.174 1.536 0.403 1.00 10.00 C ATOM 0 H VAL A 29 11.304 -0.033 -1.658 1.00 10.00 H new ATOM 0 HA VAL A 29 12.421 -1.049 0.856 1.00 10.00 H new ATOM 0 HB VAL A 29 10.946 0.499 2.096 1.00 10.00 H new ATOM 0 HG11 VAL A 29 12.281 2.545 1.745 1.00 10.00 H new ATOM 0 HG12 VAL A 29 13.292 1.081 1.777 1.00 10.00 H new ATOM 0 HG13 VAL A 29 12.908 1.862 0.225 1.00 10.00 H new ATOM 0 HG21 VAL A 29 9.982 2.460 0.948 1.00 10.00 H new ATOM 0 HG22 VAL A 29 10.475 1.773 -0.617 1.00 10.00 H new ATOM 0 HG23 VAL A 29 9.267 0.932 0.382 1.00 10.00 H new ATOM 418 N SER A 30 10.317 -2.315 1.389 1.00 10.00 N ATOM 419 CA SER A 30 9.194 -3.211 1.545 1.00 10.00 C ATOM 420 C SER A 30 8.123 -2.538 2.374 1.00 10.00 C ATOM 421 O SER A 30 8.365 -2.117 3.501 1.00 10.00 O ATOM 422 CB SER A 30 9.655 -4.504 2.201 1.00 10.00 C ATOM 423 OG SER A 30 10.794 -5.027 1.538 1.00 10.00 O ATOM 0 H SER A 30 11.050 -2.426 2.090 1.00 10.00 H new ATOM 0 HA SER A 30 8.777 -3.452 0.567 1.00 10.00 H new ATOM 0 HB2 SER A 30 9.891 -4.321 3.249 1.00 10.00 H new ATOM 0 HB3 SER A 30 8.848 -5.236 2.179 1.00 10.00 H new ATOM 0 HG SER A 30 11.075 -5.857 1.976 1.00 10.00 H new ATOM 429 N VAL A 31 6.955 -2.394 1.785 1.00 10.00 N ATOM 430 CA VAL A 31 5.850 -1.755 2.451 1.00 10.00 C ATOM 431 C VAL A 31 4.671 -2.714 2.574 1.00 10.00 C ATOM 432 O VAL A 31 4.465 -3.584 1.735 1.00 10.00 O ATOM 433 CB VAL A 31 5.418 -0.461 1.704 1.00 10.00 C ATOM 434 CG1 VAL A 31 6.620 0.247 1.081 1.00 10.00 C ATOM 435 CG2 VAL A 31 4.350 -0.746 0.648 1.00 10.00 C ATOM 0 H VAL A 31 6.750 -2.715 0.839 1.00 10.00 H new ATOM 0 HA VAL A 31 6.179 -1.475 3.452 1.00 10.00 H new ATOM 0 HB VAL A 31 4.979 0.205 2.446 1.00 10.00 H new ATOM 0 HG11 VAL A 31 6.285 1.148 0.566 1.00 10.00 H new ATOM 0 HG12 VAL A 31 7.328 0.519 1.864 1.00 10.00 H new ATOM 0 HG13 VAL A 31 7.105 -0.419 0.368 1.00 10.00 H new ATOM 0 HG21 VAL A 31 4.075 0.183 0.149 1.00 10.00 H new ATOM 0 HG22 VAL A 31 4.743 -1.450 -0.086 1.00 10.00 H new ATOM 0 HG23 VAL A 31 3.470 -1.175 1.127 1.00 10.00 H new ATOM 445 N THR A 32 3.941 -2.567 3.650 1.00 10.00 N ATOM 446 CA THR A 32 2.731 -3.321 3.894 1.00 10.00 C ATOM 447 C THR A 32 1.591 -2.346 4.174 1.00 10.00 C ATOM 448 O THR A 32 1.832 -1.183 4.485 1.00 10.00 O ATOM 449 CB THR A 32 2.896 -4.343 5.064 1.00 10.00 C ATOM 450 OG1 THR A 32 1.708 -4.414 5.856 1.00 10.00 O ATOM 451 CG2 THR A 32 4.069 -4.009 5.970 1.00 10.00 C ATOM 0 H THR A 32 4.172 -1.910 4.395 1.00 10.00 H new ATOM 0 HA THR A 32 2.504 -3.910 3.005 1.00 10.00 H new ATOM 0 HB THR A 32 3.089 -5.308 4.594 1.00 10.00 H new ATOM 0 HG1 THR A 32 1.836 -5.062 6.580 1.00 10.00 H new ATOM 0 HG21 THR A 32 4.137 -4.751 6.765 1.00 10.00 H new ATOM 0 HG22 THR A 32 4.991 -4.015 5.389 1.00 10.00 H new ATOM 0 HG23 THR A 32 3.922 -3.021 6.407 1.00 10.00 H new ATOM 459 N VAL A 33 0.359 -2.805 4.055 1.00 10.00 N ATOM 460 CA VAL A 33 -0.792 -1.938 4.233 1.00 10.00 C ATOM 461 C VAL A 33 -1.818 -2.581 5.136 1.00 10.00 C ATOM 462 O VAL A 33 -2.162 -3.753 4.982 1.00 10.00 O ATOM 463 CB VAL A 33 -1.471 -1.558 2.905 1.00 10.00 C ATOM 464 CG1 VAL A 33 -1.243 -0.095 2.594 1.00 10.00 C ATOM 465 CG2 VAL A 33 -0.958 -2.423 1.777 1.00 10.00 C ATOM 0 H VAL A 33 0.129 -3.774 3.836 1.00 10.00 H new ATOM 0 HA VAL A 33 -0.407 -1.026 4.689 1.00 10.00 H new ATOM 0 HB VAL A 33 -2.543 -1.728 3.008 1.00 10.00 H new ATOM 0 HG11 VAL A 33 -1.730 0.157 1.652 1.00 10.00 H new ATOM 0 HG12 VAL A 33 -1.662 0.516 3.393 1.00 10.00 H new ATOM 0 HG13 VAL A 33 -0.173 0.097 2.512 1.00 10.00 H new ATOM 0 HG21 VAL A 33 -1.451 -2.138 0.847 1.00 10.00 H new ATOM 0 HG22 VAL A 33 0.118 -2.286 1.674 1.00 10.00 H new ATOM 0 HG23 VAL A 33 -1.171 -3.469 1.995 1.00 10.00 H new ATOM 475 N GLU A 34 -2.296 -1.796 6.068 1.00 10.00 N ATOM 476 CA GLU A 34 -3.232 -2.255 7.056 1.00 10.00 C ATOM 477 C GLU A 34 -4.610 -1.697 6.720 1.00 10.00 C ATOM 478 O GLU A 34 -4.813 -0.476 6.728 1.00 10.00 O ATOM 479 CB GLU A 34 -2.722 -1.784 8.417 1.00 10.00 C ATOM 480 CG GLU A 34 -3.490 -2.292 9.620 1.00 10.00 C ATOM 481 CD GLU A 34 -2.734 -2.039 10.912 1.00 10.00 C ATOM 482 OE1 GLU A 34 -2.241 -0.904 11.111 1.00 10.00 O ATOM 483 OE2 GLU A 34 -2.620 -2.972 11.736 1.00 10.00 O ATOM 0 H GLU A 34 -2.043 -0.812 6.161 1.00 10.00 H new ATOM 0 HA GLU A 34 -3.321 -3.341 7.075 1.00 10.00 H new ATOM 0 HB2 GLU A 34 -1.681 -2.089 8.519 1.00 10.00 H new ATOM 0 HB3 GLU A 34 -2.738 -0.694 8.433 1.00 10.00 H new ATOM 0 HG2 GLU A 34 -4.463 -1.802 9.665 1.00 10.00 H new ATOM 0 HG3 GLU A 34 -3.676 -3.360 9.509 1.00 10.00 H new ATOM 490 N TYR A 35 -5.528 -2.585 6.345 1.00 10.00 N ATOM 491 CA TYR A 35 -6.863 -2.169 5.929 1.00 10.00 C ATOM 492 C TYR A 35 -7.813 -2.141 7.107 1.00 10.00 C ATOM 493 O TYR A 35 -7.536 -2.701 8.164 1.00 10.00 O ATOM 494 CB TYR A 35 -7.459 -3.090 4.846 1.00 10.00 C ATOM 495 CG TYR A 35 -6.529 -3.393 3.697 1.00 10.00 C ATOM 496 CD1 TYR A 35 -5.555 -4.365 3.820 1.00 10.00 C ATOM 497 CD2 TYR A 35 -6.617 -2.698 2.497 1.00 10.00 C ATOM 498 CE1 TYR A 35 -4.692 -4.646 2.780 1.00 10.00 C ATOM 499 CE2 TYR A 35 -5.758 -2.973 1.450 1.00 10.00 C ATOM 500 CZ TYR A 35 -4.836 -3.951 1.569 1.00 10.00 C ATOM 501 OH TYR A 35 -3.943 -4.231 0.564 1.00 10.00 O ATOM 0 H TYR A 35 -5.372 -3.593 6.321 1.00 10.00 H new ATOM 0 HA TYR A 35 -6.748 -1.169 5.511 1.00 10.00 H new ATOM 0 HB2 TYR A 35 -7.758 -4.029 5.311 1.00 10.00 H new ATOM 0 HB3 TYR A 35 -8.364 -2.627 4.452 1.00 10.00 H new ATOM 0 HD1 TYR A 35 -5.467 -4.914 4.746 1.00 10.00 H new ATOM 0 HD2 TYR A 35 -7.368 -1.931 2.381 1.00 10.00 H new ATOM 0 HE1 TYR A 35 -3.917 -5.390 2.896 1.00 10.00 H new ATOM 0 HE2 TYR A 35 -5.825 -2.404 0.535 1.00 10.00 H new ATOM 0 HH TYR A 35 -4.431 -4.411 -0.267 1.00 10.00 H new ATOM 511 N THR A 36 -8.929 -1.471 6.893 1.00 10.00 N ATOM 512 CA THR A 36 -10.041 -1.455 7.825 1.00 10.00 C ATOM 513 C THR A 36 -10.467 -2.868 8.265 1.00 10.00 C ATOM 514 O THR A 36 -11.074 -3.035 9.321 1.00 10.00 O ATOM 515 CB THR A 36 -11.234 -0.712 7.177 1.00 10.00 C ATOM 516 OG1 THR A 36 -10.826 0.612 6.825 1.00 10.00 O ATOM 517 CG2 THR A 36 -12.445 -0.637 8.102 1.00 10.00 C ATOM 0 H THR A 36 -9.091 -0.914 6.054 1.00 10.00 H new ATOM 0 HA THR A 36 -9.715 -0.934 8.725 1.00 10.00 H new ATOM 0 HB THR A 36 -11.532 -1.275 6.292 1.00 10.00 H new ATOM 0 HG1 THR A 36 -11.597 1.215 6.873 1.00 10.00 H new ATOM 0 HG21 THR A 36 -13.254 -0.106 7.600 1.00 10.00 H new ATOM 0 HG22 THR A 36 -12.774 -1.645 8.354 1.00 10.00 H new ATOM 0 HG23 THR A 36 -12.174 -0.106 9.014 1.00 10.00 H new ATOM 525 N HIS A 37 -10.148 -3.886 7.465 1.00 10.00 N ATOM 526 CA HIS A 37 -10.454 -5.266 7.842 1.00 10.00 C ATOM 527 C HIS A 37 -9.199 -6.129 7.835 1.00 10.00 C ATOM 528 O HIS A 37 -8.594 -6.347 8.883 1.00 10.00 O ATOM 529 CB HIS A 37 -11.534 -5.872 6.940 1.00 10.00 C ATOM 530 CG HIS A 37 -12.870 -5.228 7.103 1.00 10.00 C ATOM 531 ND1 HIS A 37 -13.842 -5.701 7.952 1.00 10.00 N ATOM 532 CD2 HIS A 37 -13.382 -4.121 6.527 1.00 10.00 C ATOM 533 CE1 HIS A 37 -14.897 -4.911 7.890 1.00 10.00 C ATOM 534 NE2 HIS A 37 -14.645 -3.938 7.035 1.00 10.00 N ATOM 0 H HIS A 37 -9.684 -3.784 6.563 1.00 10.00 H new ATOM 0 HA HIS A 37 -10.846 -5.243 8.859 1.00 10.00 H new ATOM 0 HB2 HIS A 37 -11.220 -5.783 5.900 1.00 10.00 H new ATOM 0 HB3 HIS A 37 -11.623 -6.937 7.157 1.00 10.00 H new ATOM 0 HD2 HIS A 37 -12.889 -3.493 5.799 1.00 10.00 H new ATOM 0 HE1 HIS A 37 -15.814 -5.039 8.446 1.00 10.00 H new ATOM 0 HE2 HIS A 37 -15.281 -3.178 6.792 1.00 10.00 H new ATOM 543 N GLY A 38 -8.796 -6.618 6.667 1.00 10.00 N ATOM 544 CA GLY A 38 -7.608 -7.446 6.608 1.00 10.00 C ATOM 545 C GLY A 38 -7.479 -8.206 5.307 1.00 10.00 C ATOM 546 O GLY A 38 -7.295 -9.423 5.307 1.00 10.00 O ATOM 0 H GLY A 38 -9.263 -6.459 5.774 1.00 10.00 H new ATOM 0 HA2 GLY A 38 -6.728 -6.818 6.744 1.00 10.00 H new ATOM 0 HA3 GLY A 38 -7.625 -8.155 7.436 1.00 10.00 H new ATOM 550 N GLN A 39 -7.595 -7.493 4.198 1.00 10.00 N ATOM 551 CA GLN A 39 -7.391 -8.086 2.884 1.00 10.00 C ATOM 552 C GLN A 39 -5.937 -8.539 2.767 1.00 10.00 C ATOM 553 O GLN A 39 -5.028 -7.812 3.173 1.00 10.00 O ATOM 554 CB GLN A 39 -7.723 -7.052 1.799 1.00 10.00 C ATOM 555 CG GLN A 39 -8.405 -7.622 0.562 1.00 10.00 C ATOM 556 CD GLN A 39 -7.579 -8.682 -0.140 1.00 10.00 C ATOM 557 OE1 GLN A 39 -7.703 -9.873 0.149 1.00 10.00 O ATOM 558 NE2 GLN A 39 -6.727 -8.263 -1.062 1.00 10.00 N ATOM 0 H GLN A 39 -7.830 -6.501 4.181 1.00 10.00 H new ATOM 0 HA GLN A 39 -8.045 -8.948 2.753 1.00 10.00 H new ATOM 0 HB2 GLN A 39 -8.367 -6.286 2.231 1.00 10.00 H new ATOM 0 HB3 GLN A 39 -6.801 -6.558 1.493 1.00 10.00 H new ATOM 0 HG2 GLN A 39 -9.365 -8.050 0.849 1.00 10.00 H new ATOM 0 HG3 GLN A 39 -8.613 -6.811 -0.136 1.00 10.00 H new ATOM 0 HE21 GLN A 39 -6.653 -7.268 -1.273 1.00 10.00 H new ATOM 0 HE22 GLN A 39 -6.144 -8.935 -1.561 1.00 10.00 H new ATOM 567 N TRP A 40 -5.713 -9.733 2.232 1.00 10.00 N ATOM 568 CA TRP A 40 -4.370 -10.270 2.132 1.00 10.00 C ATOM 569 C TRP A 40 -3.584 -9.543 1.044 1.00 10.00 C ATOM 570 O TRP A 40 -3.944 -9.577 -0.136 1.00 10.00 O ATOM 571 CB TRP A 40 -4.415 -11.774 1.863 1.00 10.00 C ATOM 572 CG TRP A 40 -3.061 -12.396 1.714 1.00 10.00 C ATOM 573 CD1 TRP A 40 -2.601 -13.064 0.625 1.00 10.00 C ATOM 574 CD2 TRP A 40 -1.995 -12.404 2.673 1.00 10.00 C ATOM 575 NE1 TRP A 40 -1.315 -13.495 0.840 1.00 10.00 N ATOM 576 CE2 TRP A 40 -0.919 -13.103 2.093 1.00 10.00 C ATOM 577 CE3 TRP A 40 -1.846 -11.892 3.964 1.00 10.00 C ATOM 578 CZ2 TRP A 40 0.287 -13.302 2.760 1.00 10.00 C ATOM 579 CZ3 TRP A 40 -0.648 -12.089 4.625 1.00 10.00 C ATOM 580 CH2 TRP A 40 0.406 -12.789 4.022 1.00 10.00 C ATOM 0 H TRP A 40 -6.443 -10.342 1.863 1.00 10.00 H new ATOM 0 HA TRP A 40 -3.859 -10.111 3.082 1.00 10.00 H new ATOM 0 HB2 TRP A 40 -4.944 -12.265 2.680 1.00 10.00 H new ATOM 0 HB3 TRP A 40 -4.991 -11.956 0.956 1.00 10.00 H new ATOM 0 HD1 TRP A 40 -3.165 -13.232 -0.280 1.00 10.00 H new ATOM 0 HE1 TRP A 40 -0.747 -14.021 0.176 1.00 10.00 H new ATOM 0 HE3 TRP A 40 -2.652 -11.352 4.437 1.00 10.00 H new ATOM 0 HZ2 TRP A 40 1.100 -13.842 2.297 1.00 10.00 H new ATOM 0 HZ3 TRP A 40 -0.522 -11.697 5.623 1.00 10.00 H new ATOM 0 HH2 TRP A 40 1.330 -12.926 4.564 1.00 10.00 H new ATOM 591 N ALA A 41 -2.509 -8.899 1.468 1.00 10.00 N ATOM 592 CA ALA A 41 -1.694 -8.042 0.606 1.00 10.00 C ATOM 593 C ALA A 41 -0.471 -7.483 1.346 1.00 10.00 C ATOM 594 O ALA A 41 0.609 -7.478 0.773 1.00 10.00 O ATOM 595 CB ALA A 41 -2.502 -6.875 0.041 1.00 10.00 C ATOM 0 H ALA A 41 -2.170 -8.953 2.428 1.00 10.00 H new ATOM 0 HA ALA A 41 -1.356 -8.676 -0.214 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -1.862 -6.262 -0.594 1.00 10.00 H new ATOM 0 HB2 ALA A 41 -3.334 -7.260 -0.548 1.00 10.00 H new ATOM 0 HB3 ALA A 41 -2.887 -6.269 0.861 1.00 10.00 H new ATOM 601 N PRO A 42 -0.646 -6.974 2.610 1.00 10.00 N ATOM 602 CA PRO A 42 0.392 -6.297 3.428 1.00 10.00 C ATOM 603 C PRO A 42 1.840 -6.842 3.340 1.00 10.00 C ATOM 604 O PRO A 42 2.345 -7.414 4.305 1.00 10.00 O ATOM 605 CB PRO A 42 -0.146 -6.459 4.879 1.00 10.00 C ATOM 606 CG PRO A 42 -1.438 -7.197 4.759 1.00 10.00 C ATOM 607 CD PRO A 42 -1.907 -6.957 3.364 1.00 10.00 C ATOM 0 HA PRO A 42 0.516 -5.277 3.065 1.00 10.00 H new ATOM 0 HB2 PRO A 42 0.562 -7.010 5.498 1.00 10.00 H new ATOM 0 HB3 PRO A 42 -0.294 -5.488 5.351 1.00 10.00 H new ATOM 0 HG2 PRO A 42 -1.301 -8.262 4.949 1.00 10.00 H new ATOM 0 HG3 PRO A 42 -2.166 -6.835 5.485 1.00 10.00 H new ATOM 0 HD2 PRO A 42 -2.595 -7.732 3.026 1.00 10.00 H new ATOM 0 HD3 PRO A 42 -2.428 -6.004 3.267 1.00 10.00 H new ATOM 615 N CYS A 43 2.476 -6.654 2.180 1.00 10.00 N ATOM 616 CA CYS A 43 3.930 -6.752 2.009 1.00 10.00 C ATOM 617 C CYS A 43 4.278 -6.711 0.527 1.00 10.00 C ATOM 618 O CYS A 43 3.962 -7.630 -0.229 1.00 10.00 O ATOM 619 CB CYS A 43 4.553 -8.009 2.624 1.00 10.00 C ATOM 620 SG CYS A 43 6.340 -7.822 2.960 1.00 10.00 S ATOM 0 H CYS A 43 1.985 -6.425 1.316 1.00 10.00 H new ATOM 0 HA CYS A 43 4.348 -5.899 2.543 1.00 10.00 H new ATOM 0 HB2 CYS A 43 4.036 -8.248 3.554 1.00 10.00 H new ATOM 0 HB3 CYS A 43 4.401 -8.852 1.949 1.00 10.00 H new ATOM 625 N ARG A 44 4.910 -5.633 0.117 1.00 10.00 N ATOM 626 CA ARG A 44 5.371 -5.474 -1.244 1.00 10.00 C ATOM 627 C ARG A 44 6.589 -4.575 -1.247 1.00 10.00 C ATOM 628 O ARG A 44 6.557 -3.479 -0.686 1.00 10.00 O ATOM 629 CB ARG A 44 4.272 -4.856 -2.123 1.00 10.00 C ATOM 630 CG ARG A 44 3.756 -5.750 -3.240 1.00 10.00 C ATOM 631 CD ARG A 44 4.769 -5.909 -4.372 1.00 10.00 C ATOM 632 NE ARG A 44 5.627 -7.086 -4.209 1.00 10.00 N ATOM 633 CZ ARG A 44 6.734 -7.309 -4.923 1.00 10.00 C ATOM 634 NH1 ARG A 44 7.200 -6.396 -5.764 1.00 10.00 N ATOM 635 NH2 ARG A 44 7.389 -8.453 -4.787 1.00 10.00 N ATOM 0 H ARG A 44 5.119 -4.839 0.722 1.00 10.00 H new ATOM 0 HA ARG A 44 5.624 -6.453 -1.650 1.00 10.00 H new ATOM 0 HB2 ARG A 44 3.433 -4.578 -1.485 1.00 10.00 H new ATOM 0 HB3 ARG A 44 4.656 -3.936 -2.564 1.00 10.00 H new ATOM 0 HG2 ARG A 44 3.512 -6.731 -2.833 1.00 10.00 H new ATOM 0 HG3 ARG A 44 2.832 -5.332 -3.639 1.00 10.00 H new ATOM 0 HD2 ARG A 44 4.237 -5.982 -5.321 1.00 10.00 H new ATOM 0 HD3 ARG A 44 5.392 -5.016 -4.423 1.00 10.00 H new ATOM 0 HE ARG A 44 5.363 -7.777 -3.507 1.00 10.00 H new ATOM 0 HH11 ARG A 44 6.712 -5.507 -5.873 1.00 10.00 H new ATOM 0 HH12 ARG A 44 8.047 -6.583 -6.301 1.00 10.00 H new ATOM 0 HH21 ARG A 44 7.048 -9.162 -4.138 1.00 10.00 H new ATOM 0 HH22 ARG A 44 8.234 -8.625 -5.332 1.00 10.00 H new ATOM 649 N VAL A 45 7.668 -5.036 -1.843 1.00 10.00 N ATOM 650 CA VAL A 45 8.845 -4.202 -1.982 1.00 10.00 C ATOM 651 C VAL A 45 8.655 -3.256 -3.148 1.00 10.00 C ATOM 652 O VAL A 45 8.254 -3.659 -4.244 1.00 10.00 O ATOM 653 CB VAL A 45 10.154 -5.019 -2.133 1.00 10.00 C ATOM 654 CG1 VAL A 45 9.888 -6.360 -2.787 1.00 10.00 C ATOM 655 CG2 VAL A 45 11.214 -4.239 -2.916 1.00 10.00 C ATOM 0 H VAL A 45 7.756 -5.973 -2.236 1.00 10.00 H new ATOM 0 HA VAL A 45 8.957 -3.632 -1.060 1.00 10.00 H new ATOM 0 HB VAL A 45 10.542 -5.199 -1.131 1.00 10.00 H new ATOM 0 HG11 VAL A 45 10.824 -6.911 -2.880 1.00 10.00 H new ATOM 0 HG12 VAL A 45 9.190 -6.931 -2.175 1.00 10.00 H new ATOM 0 HG13 VAL A 45 9.459 -6.203 -3.777 1.00 10.00 H new ATOM 0 HG21 VAL A 45 12.118 -4.841 -3.003 1.00 10.00 H new ATOM 0 HG22 VAL A 45 10.835 -4.008 -3.911 1.00 10.00 H new ATOM 0 HG23 VAL A 45 11.445 -3.312 -2.392 1.00 10.00 H new ATOM 665 N ILE A 46 8.910 -1.997 -2.883 1.00 10.00 N ATOM 666 CA ILE A 46 8.715 -0.957 -3.843 1.00 10.00 C ATOM 667 C ILE A 46 9.997 -0.705 -4.589 1.00 10.00 C ATOM 668 O ILE A 46 11.090 -0.901 -4.060 1.00 10.00 O ATOM 669 CB ILE A 46 8.287 0.356 -3.150 1.00 10.00 C ATOM 670 CG1 ILE A 46 7.174 1.046 -3.920 1.00 10.00 C ATOM 671 CG2 ILE A 46 9.468 1.284 -2.956 1.00 10.00 C ATOM 672 CD1 ILE A 46 5.810 0.476 -3.604 1.00 10.00 C ATOM 0 H ILE A 46 9.262 -1.671 -1.983 1.00 10.00 H new ATOM 0 HA ILE A 46 7.932 -1.276 -4.531 1.00 10.00 H new ATOM 0 HB ILE A 46 7.901 0.097 -2.164 1.00 10.00 H new ATOM 0 HG12 ILE A 46 7.182 2.111 -3.687 1.00 10.00 H new ATOM 0 HG13 ILE A 46 7.364 0.952 -4.989 1.00 10.00 H new ATOM 0 HG21 ILE A 46 9.135 2.199 -2.466 1.00 10.00 H new ATOM 0 HG22 ILE A 46 10.219 0.793 -2.336 1.00 10.00 H new ATOM 0 HG23 ILE A 46 9.902 1.529 -3.926 1.00 10.00 H new ATOM 0 HD11 ILE A 46 5.052 1.005 -4.181 1.00 10.00 H new ATOM 0 HD12 ILE A 46 5.789 -0.583 -3.862 1.00 10.00 H new ATOM 0 HD13 ILE A 46 5.604 0.594 -2.540 1.00 10.00 H new ATOM 684 N GLU A 47 9.855 -0.307 -5.818 1.00 10.00 N ATOM 685 CA GLU A 47 10.962 0.206 -6.569 1.00 10.00 C ATOM 686 C GLU A 47 11.112 1.689 -6.252 1.00 10.00 C ATOM 687 O GLU A 47 10.122 2.351 -5.940 1.00 10.00 O ATOM 688 CB GLU A 47 10.726 -0.044 -8.053 1.00 10.00 C ATOM 689 CG GLU A 47 10.302 -1.472 -8.332 1.00 10.00 C ATOM 690 CD GLU A 47 10.325 -1.788 -9.810 1.00 10.00 C ATOM 691 OE1 GLU A 47 11.420 -2.057 -10.340 1.00 10.00 O ATOM 692 OE2 GLU A 47 9.254 -1.750 -10.458 1.00 10.00 O ATOM 0 H GLU A 47 8.971 -0.328 -6.327 1.00 10.00 H new ATOM 0 HA GLU A 47 11.890 -0.298 -6.298 1.00 10.00 H new ATOM 0 HB2 GLU A 47 9.959 0.639 -8.417 1.00 10.00 H new ATOM 0 HB3 GLU A 47 11.638 0.177 -8.607 1.00 10.00 H new ATOM 0 HG2 GLU A 47 10.965 -2.157 -7.804 1.00 10.00 H new ATOM 0 HG3 GLU A 47 9.298 -1.635 -7.941 1.00 10.00 H new ATOM 699 N PRO A 48 12.347 2.201 -6.232 1.00 10.00 N ATOM 700 CA PRO A 48 12.613 3.630 -6.107 1.00 10.00 C ATOM 701 C PRO A 48 11.717 4.475 -7.013 1.00 10.00 C ATOM 702 O PRO A 48 12.015 4.664 -8.191 1.00 10.00 O ATOM 703 CB PRO A 48 14.065 3.768 -6.556 1.00 10.00 C ATOM 704 CG PRO A 48 14.688 2.422 -6.398 1.00 10.00 C ATOM 705 CD PRO A 48 13.580 1.410 -6.258 1.00 10.00 C ATOM 0 HA PRO A 48 12.422 3.981 -5.093 1.00 10.00 H new ATOM 0 HB2 PRO A 48 14.120 4.102 -7.592 1.00 10.00 H new ATOM 0 HB3 PRO A 48 14.588 4.511 -5.954 1.00 10.00 H new ATOM 0 HG2 PRO A 48 15.312 2.187 -7.260 1.00 10.00 H new ATOM 0 HG3 PRO A 48 15.335 2.402 -5.521 1.00 10.00 H new ATOM 0 HD2 PRO A 48 13.580 0.706 -7.090 1.00 10.00 H new ATOM 0 HD3 PRO A 48 13.693 0.824 -5.346 1.00 10.00 H new ATOM 713 N GLY A 49 10.603 4.954 -6.474 1.00 10.00 N ATOM 714 CA GLY A 49 9.712 5.787 -7.265 1.00 10.00 C ATOM 715 C GLY A 49 8.632 4.972 -7.939 1.00 10.00 C ATOM 716 O GLY A 49 7.960 5.447 -8.855 1.00 10.00 O ATOM 0 H GLY A 49 10.301 4.784 -5.515 1.00 10.00 H new ATOM 0 HA2 GLY A 49 9.253 6.539 -6.624 1.00 10.00 H new ATOM 0 HA3 GLY A 49 10.289 6.321 -8.020 1.00 10.00 H new ATOM 720 N GLY A 50 8.467 3.741 -7.479 1.00 10.00 N ATOM 721 CA GLY A 50 7.499 2.837 -8.058 1.00 10.00 C ATOM 722 C GLY A 50 6.199 2.811 -7.287 1.00 10.00 C ATOM 723 O GLY A 50 6.037 3.552 -6.315 1.00 10.00 O ATOM 0 H GLY A 50 8.997 3.348 -6.701 1.00 10.00 H new ATOM 0 HA2 GLY A 50 7.301 3.133 -9.088 1.00 10.00 H new ATOM 0 HA3 GLY A 50 7.919 1.832 -8.090 1.00 10.00 H new ATOM 727 N TRP A 51 5.283 1.951 -7.714 1.00 10.00 N ATOM 728 CA TRP A 51 3.975 1.835 -7.083 1.00 10.00 C ATOM 729 C TRP A 51 3.752 0.453 -6.500 1.00 10.00 C ATOM 730 O TRP A 51 4.473 -0.499 -6.801 1.00 10.00 O ATOM 731 CB TRP A 51 2.850 2.131 -8.079 1.00 10.00 C ATOM 732 CG TRP A 51 2.536 3.586 -8.250 1.00 10.00 C ATOM 733 CD1 TRP A 51 3.307 4.649 -7.886 1.00 10.00 C ATOM 734 CD2 TRP A 51 1.349 4.137 -8.834 1.00 10.00 C ATOM 735 NE1 TRP A 51 2.677 5.820 -8.223 1.00 10.00 N ATOM 736 CE2 TRP A 51 1.473 5.533 -8.802 1.00 10.00 C ATOM 737 CE3 TRP A 51 0.193 3.584 -9.376 1.00 10.00 C ATOM 738 CZ2 TRP A 51 0.492 6.381 -9.307 1.00 10.00 C ATOM 739 CZ3 TRP A 51 -0.782 4.422 -9.876 1.00 10.00 C ATOM 740 CH2 TRP A 51 -0.629 5.808 -9.835 1.00 10.00 C ATOM 0 H TRP A 51 5.424 1.319 -8.502 1.00 10.00 H new ATOM 0 HA TRP A 51 3.956 2.570 -6.278 1.00 10.00 H new ATOM 0 HB2 TRP A 51 3.122 1.715 -9.049 1.00 10.00 H new ATOM 0 HB3 TRP A 51 1.948 1.614 -7.752 1.00 10.00 H new ATOM 0 HD1 TRP A 51 4.271 4.580 -7.404 1.00 10.00 H new ATOM 0 HE1 TRP A 51 3.049 6.757 -8.066 1.00 10.00 H new ATOM 0 HE3 TRP A 51 0.061 2.513 -9.405 1.00 10.00 H new ATOM 0 HZ2 TRP A 51 0.613 7.454 -9.282 1.00 10.00 H new ATOM 0 HZ3 TRP A 51 -1.678 3.999 -10.306 1.00 10.00 H new ATOM 0 HH2 TRP A 51 -1.412 6.439 -10.228 1.00 10.00 H new ATOM 751 N ALA A 52 2.736 0.375 -5.666 1.00 10.00 N ATOM 752 CA ALA A 52 2.263 -0.875 -5.123 1.00 10.00 C ATOM 753 C ALA A 52 0.758 -0.793 -5.009 1.00 10.00 C ATOM 754 O ALA A 52 0.224 0.044 -4.288 1.00 10.00 O ATOM 755 CB ALA A 52 2.904 -1.174 -3.770 1.00 10.00 C ATOM 0 H ALA A 52 2.212 1.189 -5.344 1.00 10.00 H new ATOM 0 HA ALA A 52 2.543 -1.695 -5.785 1.00 10.00 H new ATOM 0 HB1 ALA A 52 2.525 -2.123 -3.390 1.00 10.00 H new ATOM 0 HB2 ALA A 52 3.986 -1.235 -3.886 1.00 10.00 H new ATOM 0 HB3 ALA A 52 2.659 -0.378 -3.067 1.00 10.00 H new ATOM 761 N THR A 53 0.084 -1.631 -5.767 1.00 10.00 N ATOM 762 CA THR A 53 -1.363 -1.611 -5.835 1.00 10.00 C ATOM 763 C THR A 53 -1.963 -2.374 -4.681 1.00 10.00 C ATOM 764 O THR A 53 -1.572 -3.509 -4.403 1.00 10.00 O ATOM 765 CB THR A 53 -1.835 -2.235 -7.157 1.00 10.00 C ATOM 766 OG1 THR A 53 -1.295 -1.502 -8.263 1.00 10.00 O ATOM 767 CG2 THR A 53 -3.353 -2.272 -7.241 1.00 10.00 C ATOM 0 H THR A 53 0.521 -2.343 -6.352 1.00 10.00 H new ATOM 0 HA THR A 53 -1.692 -0.573 -5.781 1.00 10.00 H new ATOM 0 HB THR A 53 -1.474 -3.263 -7.195 1.00 10.00 H new ATOM 0 HG1 THR A 53 -1.706 -0.613 -8.298 1.00 10.00 H new ATOM 0 HG21 THR A 53 -3.654 -2.719 -8.188 1.00 10.00 H new ATOM 0 HG22 THR A 53 -3.749 -2.866 -6.417 1.00 10.00 H new ATOM 0 HG23 THR A 53 -3.746 -1.257 -7.178 1.00 10.00 H new ATOM 775 N PHE A 54 -2.922 -1.750 -4.022 1.00 10.00 N ATOM 776 CA PHE A 54 -3.558 -2.352 -2.880 1.00 10.00 C ATOM 777 C PHE A 54 -5.039 -2.054 -2.945 1.00 10.00 C ATOM 778 O PHE A 54 -5.436 -1.007 -3.455 1.00 10.00 O ATOM 779 CB PHE A 54 -2.917 -1.854 -1.567 1.00 10.00 C ATOM 780 CG PHE A 54 -1.474 -2.256 -1.418 1.00 10.00 C ATOM 781 CD1 PHE A 54 -1.097 -3.591 -1.384 1.00 10.00 C ATOM 782 CD2 PHE A 54 -0.485 -1.290 -1.309 1.00 10.00 C ATOM 783 CE1 PHE A 54 0.233 -3.944 -1.245 1.00 10.00 C ATOM 784 CE2 PHE A 54 0.838 -1.640 -1.167 1.00 10.00 C ATOM 785 CZ PHE A 54 1.184 -3.033 -1.158 1.00 10.00 C ATOM 0 H PHE A 54 -3.274 -0.824 -4.264 1.00 10.00 H new ATOM 0 HA PHE A 54 -3.417 -3.433 -2.896 1.00 10.00 H new ATOM 0 HB2 PHE A 54 -2.990 -0.767 -1.525 1.00 10.00 H new ATOM 0 HB3 PHE A 54 -3.485 -2.245 -0.723 1.00 10.00 H new ATOM 0 HD1 PHE A 54 -1.849 -4.362 -1.467 1.00 10.00 H new ATOM 0 HD2 PHE A 54 -0.758 -0.245 -1.336 1.00 10.00 H new ATOM 0 HE1 PHE A 54 0.500 -4.990 -1.207 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.601 -0.882 -1.064 1.00 10.00 H new ATOM 0 HZ PHE A 54 2.218 -3.334 -1.080 1.00 10.00 H new ATOM 795 N ALA A 55 -5.843 -3.005 -2.489 1.00 10.00 N ATOM 796 CA ALA A 55 -7.289 -2.898 -2.591 1.00 10.00 C ATOM 797 C ALA A 55 -7.788 -1.677 -1.851 1.00 10.00 C ATOM 798 O ALA A 55 -7.901 -1.679 -0.625 1.00 10.00 O ATOM 799 CB ALA A 55 -7.959 -4.162 -2.070 1.00 10.00 C ATOM 0 H ALA A 55 -5.515 -3.862 -2.043 1.00 10.00 H new ATOM 0 HA ALA A 55 -7.551 -2.785 -3.643 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -9.041 -4.062 -2.155 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -7.627 -5.018 -2.657 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -7.690 -4.312 -1.025 1.00 10.00 H new ATOM 805 N GLY A 56 -8.038 -0.623 -2.608 1.00 10.00 N ATOM 806 CA GLY A 56 -8.555 0.587 -2.032 1.00 10.00 C ATOM 807 C GLY A 56 -9.993 0.409 -1.572 1.00 10.00 C ATOM 808 O GLY A 56 -10.536 -0.696 -1.640 1.00 10.00 O ATOM 0 H GLY A 56 -7.890 -0.589 -3.617 1.00 10.00 H new ATOM 0 HA2 GLY A 56 -7.935 0.884 -1.186 1.00 10.00 H new ATOM 0 HA3 GLY A 56 -8.502 1.393 -2.764 1.00 10.00 H new ATOM 812 N TYR A 57 -10.636 1.483 -1.140 1.00 10.00 N ATOM 813 CA TYR A 57 -12.001 1.370 -0.650 1.00 10.00 C ATOM 814 C TYR A 57 -13.004 1.612 -1.792 1.00 10.00 C ATOM 815 O TYR A 57 -13.468 2.730 -2.017 1.00 10.00 O ATOM 816 CB TYR A 57 -12.236 2.305 0.555 1.00 10.00 C ATOM 817 CG TYR A 57 -12.283 3.795 0.236 1.00 10.00 C ATOM 818 CD1 TYR A 57 -11.183 4.457 -0.301 1.00 10.00 C ATOM 819 CD2 TYR A 57 -13.438 4.534 0.469 1.00 10.00 C ATOM 820 CE1 TYR A 57 -11.237 5.806 -0.597 1.00 10.00 C ATOM 821 CE2 TYR A 57 -13.497 5.882 0.178 1.00 10.00 C ATOM 822 CZ TYR A 57 -12.397 6.513 -0.355 1.00 10.00 C ATOM 823 OH TYR A 57 -12.457 7.857 -0.653 1.00 10.00 O ATOM 0 H TYR A 57 -10.245 2.425 -1.118 1.00 10.00 H new ATOM 0 HA TYR A 57 -12.163 0.354 -0.290 1.00 10.00 H new ATOM 0 HB2 TYR A 57 -13.175 2.024 1.031 1.00 10.00 H new ATOM 0 HB3 TYR A 57 -11.445 2.133 1.285 1.00 10.00 H new ATOM 0 HD1 TYR A 57 -10.272 3.908 -0.490 1.00 10.00 H new ATOM 0 HD2 TYR A 57 -14.305 4.044 0.886 1.00 10.00 H new ATOM 0 HE1 TYR A 57 -10.375 6.304 -1.016 1.00 10.00 H new ATOM 0 HE2 TYR A 57 -14.403 6.439 0.368 1.00 10.00 H new ATOM 0 HH TYR A 57 -13.344 8.204 -0.423 1.00 10.00 H new ATOM 887 N TYR A 63 -10.528 -0.821 3.618 1.00 10.00 N ATOM 888 CA TYR A 63 -9.922 0.445 3.256 1.00 10.00 C ATOM 889 C TYR A 63 -8.528 0.513 3.847 1.00 10.00 C ATOM 890 O TYR A 63 -8.362 0.420 5.061 1.00 10.00 O ATOM 891 CB TYR A 63 -10.778 1.619 3.747 1.00 10.00 C ATOM 892 CG TYR A 63 -10.067 2.960 3.744 1.00 10.00 C ATOM 893 CD1 TYR A 63 -9.645 3.528 2.551 1.00 10.00 C ATOM 894 CD2 TYR A 63 -9.815 3.650 4.923 1.00 10.00 C ATOM 895 CE1 TYR A 63 -8.995 4.745 2.531 1.00 10.00 C ATOM 896 CE2 TYR A 63 -9.164 4.868 4.911 1.00 10.00 C ATOM 897 CZ TYR A 63 -8.775 5.419 3.761 1.00 10.00 C ATOM 898 OH TYR A 63 -8.108 6.621 3.699 1.00 10.00 O ATOM 0 HA TYR A 63 -9.858 0.516 2.170 1.00 10.00 H new ATOM 0 HB2 TYR A 63 -11.667 1.692 3.120 1.00 10.00 H new ATOM 0 HB3 TYR A 63 -11.119 1.405 4.760 1.00 10.00 H new ATOM 0 HD1 TYR A 63 -9.828 3.009 1.622 1.00 10.00 H new ATOM 0 HD2 TYR A 63 -10.133 3.227 5.864 1.00 10.00 H new ATOM 0 HE1 TYR A 63 -8.661 5.176 1.599 1.00 10.00 H new ATOM 0 HE2 TYR A 63 -8.968 5.379 5.842 1.00 10.00 H new ATOM 0 HH TYR A 63 -8.016 6.991 4.602 1.00 10.00 H new ATOM 908 N VAL A 64 -7.520 0.612 2.997 1.00 10.00 N ATOM 909 CA VAL A 64 -6.163 0.777 3.485 1.00 10.00 C ATOM 910 C VAL A 64 -6.064 2.104 4.234 1.00 10.00 C ATOM 911 O VAL A 64 -6.494 3.146 3.734 1.00 10.00 O ATOM 912 CB VAL A 64 -5.088 0.693 2.352 1.00 10.00 C ATOM 913 CG1 VAL A 64 -5.726 0.503 0.975 1.00 10.00 C ATOM 914 CG2 VAL A 64 -4.203 1.924 2.342 1.00 10.00 C ATOM 0 H VAL A 64 -7.613 0.582 1.982 1.00 10.00 H new ATOM 0 HA VAL A 64 -5.947 -0.052 4.159 1.00 10.00 H new ATOM 0 HB VAL A 64 -4.474 -0.181 2.567 1.00 10.00 H new ATOM 0 HG11 VAL A 64 -4.945 0.450 0.216 1.00 10.00 H new ATOM 0 HG12 VAL A 64 -6.304 -0.421 0.966 1.00 10.00 H new ATOM 0 HG13 VAL A 64 -6.384 1.345 0.760 1.00 10.00 H new ATOM 0 HG21 VAL A 64 -3.466 1.836 1.544 1.00 10.00 H new ATOM 0 HG22 VAL A 64 -4.815 2.811 2.175 1.00 10.00 H new ATOM 0 HG23 VAL A 64 -3.691 2.012 3.300 1.00 10.00 H new ATOM 924 N THR A 65 -5.534 2.062 5.444 1.00 10.00 N ATOM 925 CA THR A 65 -5.456 3.266 6.252 1.00 10.00 C ATOM 926 C THR A 65 -4.188 3.279 7.091 1.00 10.00 C ATOM 927 O THR A 65 -4.017 4.127 7.967 1.00 10.00 O ATOM 928 CB THR A 65 -6.718 3.452 7.146 1.00 10.00 C ATOM 929 OG1 THR A 65 -6.668 4.723 7.807 1.00 10.00 O ATOM 930 CG2 THR A 65 -6.869 2.346 8.193 1.00 10.00 C ATOM 0 H THR A 65 -5.157 1.222 5.883 1.00 10.00 H new ATOM 0 HA THR A 65 -5.420 4.112 5.565 1.00 10.00 H new ATOM 0 HB THR A 65 -7.583 3.400 6.484 1.00 10.00 H new ATOM 0 HG1 THR A 65 -5.735 4.962 7.986 1.00 10.00 H new ATOM 0 HG21 THR A 65 -7.765 2.527 8.787 1.00 10.00 H new ATOM 0 HG22 THR A 65 -6.954 1.381 7.693 1.00 10.00 H new ATOM 0 HG23 THR A 65 -5.996 2.341 8.846 1.00 10.00 H new ATOM 938 N GLY A 66 -3.285 2.353 6.810 1.00 10.00 N ATOM 939 CA GLY A 66 -2.023 2.359 7.502 1.00 10.00 C ATOM 940 C GLY A 66 -0.941 1.625 6.756 1.00 10.00 C ATOM 941 O GLY A 66 -0.943 0.401 6.693 1.00 10.00 O ATOM 0 H GLY A 66 -3.404 1.608 6.124 1.00 10.00 H new ATOM 0 HA2 GLY A 66 -1.709 3.390 7.665 1.00 10.00 H new ATOM 0 HA3 GLY A 66 -2.151 1.905 8.485 1.00 10.00 H new ATOM 945 N LEU A 67 -0.021 2.373 6.187 1.00 10.00 N ATOM 946 CA LEU A 67 1.145 1.785 5.561 1.00 10.00 C ATOM 947 C LEU A 67 2.178 1.461 6.627 1.00 10.00 C ATOM 948 O LEU A 67 2.491 2.285 7.487 1.00 10.00 O ATOM 949 CB LEU A 67 1.745 2.712 4.491 1.00 10.00 C ATOM 950 CG LEU A 67 1.301 2.463 3.046 1.00 10.00 C ATOM 951 CD1 LEU A 67 1.609 3.678 2.197 1.00 10.00 C ATOM 952 CD2 LEU A 67 2.011 1.261 2.447 1.00 10.00 C ATOM 0 H LEU A 67 -0.057 3.391 6.144 1.00 10.00 H new ATOM 0 HA LEU A 67 0.840 0.868 5.056 1.00 10.00 H new ATOM 0 HB2 LEU A 67 1.496 3.741 4.752 1.00 10.00 H new ATOM 0 HB3 LEU A 67 2.831 2.626 4.534 1.00 10.00 H new ATOM 0 HG LEU A 67 0.229 2.269 3.059 1.00 10.00 H new ATOM 0 HD11 LEU A 67 1.291 3.495 1.171 1.00 10.00 H new ATOM 0 HD12 LEU A 67 1.077 4.543 2.593 1.00 10.00 H new ATOM 0 HD13 LEU A 67 2.681 3.872 2.215 1.00 10.00 H new ATOM 0 HD21 LEU A 67 1.673 1.113 1.421 1.00 10.00 H new ATOM 0 HD22 LEU A 67 3.087 1.434 2.453 1.00 10.00 H new ATOM 0 HD23 LEU A 67 1.783 0.373 3.036 1.00 10.00 H new ATOM 964 N HIS A 68 2.696 0.257 6.563 1.00 10.00 N ATOM 965 CA HIS A 68 3.652 -0.240 7.538 1.00 10.00 C ATOM 966 C HIS A 68 4.902 -0.702 6.805 1.00 10.00 C ATOM 967 O HIS A 68 4.795 -1.206 5.700 1.00 10.00 O ATOM 968 CB HIS A 68 3.035 -1.423 8.286 1.00 10.00 C ATOM 969 CG HIS A 68 2.091 -1.053 9.390 1.00 10.00 C ATOM 970 ND1 HIS A 68 2.369 -1.247 10.724 1.00 10.00 N ATOM 971 CD2 HIS A 68 0.839 -0.550 9.340 1.00 10.00 C ATOM 972 CE1 HIS A 68 1.322 -0.883 11.445 1.00 10.00 C ATOM 973 NE2 HIS A 68 0.375 -0.457 10.628 1.00 10.00 N ATOM 0 H HIS A 68 2.467 -0.414 5.830 1.00 10.00 H new ATOM 0 HA HIS A 68 3.908 0.546 8.248 1.00 10.00 H new ATOM 0 HB2 HIS A 68 2.504 -2.049 7.569 1.00 10.00 H new ATOM 0 HB3 HIS A 68 3.839 -2.028 8.704 1.00 10.00 H new ATOM 0 HD2 HIS A 68 0.300 -0.271 8.447 1.00 10.00 H new ATOM 0 HE1 HIS A 68 1.253 -0.927 12.522 1.00 10.00 H new ATOM 0 HE2 HIS A 68 -0.545 -0.117 10.907 1.00 10.00 H new ATOM 982 N THR A 69 6.080 -0.519 7.360 1.00 10.00 N ATOM 983 CA THR A 69 7.271 -0.978 6.668 1.00 10.00 C ATOM 984 C THR A 69 7.453 -2.480 6.858 1.00 10.00 C ATOM 985 O THR A 69 7.480 -2.975 7.985 1.00 10.00 O ATOM 986 CB THR A 69 8.536 -0.231 7.112 1.00 10.00 C ATOM 987 OG1 THR A 69 8.183 0.835 8.009 1.00 10.00 O ATOM 988 CG2 THR A 69 9.261 0.342 5.898 1.00 10.00 C ATOM 0 H THR A 69 6.241 -0.070 8.261 1.00 10.00 H new ATOM 0 HA THR A 69 7.124 -0.762 5.610 1.00 10.00 H new ATOM 0 HB THR A 69 9.196 -0.931 7.624 1.00 10.00 H new ATOM 0 HG1 THR A 69 8.994 1.308 8.291 1.00 10.00 H new ATOM 0 HG21 THR A 69 10.157 0.870 6.225 1.00 10.00 H new ATOM 0 HG22 THR A 69 9.542 -0.469 5.226 1.00 10.00 H new ATOM 0 HG23 THR A 69 8.602 1.035 5.374 1.00 10.00 H new ATOM 996 N CYS A 70 7.563 -3.200 5.749 1.00 10.00 N ATOM 997 CA CYS A 70 7.629 -4.650 5.789 1.00 10.00 C ATOM 998 C CYS A 70 9.078 -5.116 5.911 1.00 10.00 C ATOM 999 O CYS A 70 10.005 -4.303 5.863 1.00 10.00 O ATOM 1000 CB CYS A 70 6.977 -5.278 4.550 1.00 10.00 C ATOM 1001 SG CYS A 70 6.407 -6.997 4.816 1.00 10.00 S ATOM 0 H CYS A 70 7.608 -2.801 4.812 1.00 10.00 H new ATOM 0 HA CYS A 70 7.073 -4.980 6.666 1.00 10.00 H new ATOM 0 HB2 CYS A 70 6.128 -4.665 4.246 1.00 10.00 H new ATOM 0 HB3 CYS A 70 7.691 -5.264 3.727 1.00 10.00 H new ATOM 1006 N ASP A 71 9.271 -6.414 6.077 1.00 10.00 N ATOM 1007 CA ASP A 71 10.605 -6.996 6.106 1.00 10.00 C ATOM 1008 C ASP A 71 10.686 -8.122 5.089 1.00 10.00 C ATOM 1009 O ASP A 71 9.691 -8.789 4.846 1.00 10.00 O ATOM 1010 CB ASP A 71 10.960 -7.529 7.502 1.00 10.00 C ATOM 1011 CG ASP A 71 10.021 -8.622 7.975 1.00 10.00 C ATOM 1012 OD1 ASP A 71 8.882 -8.304 8.375 1.00 10.00 O ATOM 1013 OD2 ASP A 71 10.426 -9.804 7.977 1.00 10.00 O ATOM 0 H ASP A 71 8.516 -7.090 6.195 1.00 10.00 H new ATOM 0 HA ASP A 71 11.323 -6.214 5.857 1.00 10.00 H new ATOM 0 HB2 ASP A 71 11.980 -7.914 7.490 1.00 10.00 H new ATOM 0 HB3 ASP A 71 10.939 -6.705 8.216 1.00 10.00 H new