USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 446 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 13 MET CE :methyl 165:sc= 0 (180deg=-0.0596) USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc=-0.00134 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 16 TYR OH : rot 30:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0446 K(o=-0.045,f=-1.5) USER MOD Single : A 20 ASN : amide:sc= -4.57! C(o=-4.6!,f=-4.4!) USER MOD Single : A 35 MET CE :methyl 159:sc= -0.0404 (180deg=-0.356) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 37 GLN : amide:sc= -0.33 K(o=-0.33,f=-3.3!) USER MOD Single : A 38 CYS SG : rot 180:sc= -0.0616 USER MOD Single : A 47 SER OG : rot 180:sc= -0.182 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc=-0.00973 USER MOD Single : A 59 ASN : amide:sc= -1.08 K(o=-1.1,f=-0.35) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -9.718 -4.619 5.888 1.00 0.00 N ATOM 60 CA GLY A 7 -8.489 -4.356 5.161 1.00 0.00 C ATOM 61 C GLY A 7 -7.568 -5.559 5.124 1.00 0.00 C ATOM 62 O GLY A 7 -7.247 -6.137 6.163 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.731 -4.056 4.141 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.969 -3.518 5.625 1.00 0.00 H new ATOM 66 N THR A 8 -7.142 -5.940 3.924 1.00 0.00 N ATOM 67 CA THR A 8 -6.255 -7.084 3.755 1.00 0.00 C ATOM 68 C THR A 8 -4.814 -6.715 4.085 1.00 0.00 C ATOM 69 O THR A 8 -4.327 -5.640 3.736 1.00 0.00 O ATOM 70 CB THR A 8 -6.316 -7.634 2.317 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.638 -8.102 2.027 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.319 -8.768 2.130 1.00 0.00 C ATOM 0 H THR A 8 -7.397 -5.473 3.054 1.00 0.00 H new ATOM 0 HA THR A 8 -6.597 -7.855 4.446 1.00 0.00 H new ATOM 0 HB THR A 8 -6.058 -6.827 1.631 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.669 -8.448 1.111 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.380 -9.141 1.108 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.311 -8.402 2.323 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.551 -9.575 2.825 1.00 0.00 H new ATOM 80 N PRO A 9 -4.112 -7.627 4.775 1.00 0.00 N ATOM 81 CA PRO A 9 -2.715 -7.420 5.167 1.00 0.00 C ATOM 82 C PRO A 9 -1.767 -7.451 3.973 1.00 0.00 C ATOM 83 O PRO A 9 -1.894 -8.299 3.089 1.00 0.00 O ATOM 84 CB PRO A 9 -2.432 -8.596 6.105 1.00 0.00 C ATOM 85 CG PRO A 9 -3.395 -9.654 5.688 1.00 0.00 C ATOM 86 CD PRO A 9 -4.629 -8.930 5.225 1.00 0.00 C ATOM 0 HA PRO A 9 -2.561 -6.444 5.627 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.402 -8.939 6.010 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.580 -8.315 7.148 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.979 -10.267 4.889 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.623 -10.323 6.518 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.129 -9.464 4.417 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.355 -8.818 6.030 1.00 0.00 H new ATOM 94 N TYR A 10 -0.818 -6.522 3.953 1.00 0.00 N ATOM 95 CA TYR A 10 0.150 -6.442 2.865 1.00 0.00 C ATOM 96 C TYR A 10 1.544 -6.128 3.399 1.00 0.00 C ATOM 97 O TYR A 10 1.740 -5.979 4.605 1.00 0.00 O ATOM 98 CB TYR A 10 -0.273 -5.375 1.855 1.00 0.00 C ATOM 99 CG TYR A 10 -1.169 -5.902 0.756 1.00 0.00 C ATOM 100 CD1 TYR A 10 -2.484 -6.265 1.019 1.00 0.00 C ATOM 101 CD2 TYR A 10 -0.699 -6.038 -0.544 1.00 0.00 C ATOM 102 CE1 TYR A 10 -3.305 -6.747 0.019 1.00 0.00 C ATOM 103 CE2 TYR A 10 -1.514 -6.519 -1.551 1.00 0.00 C ATOM 104 CZ TYR A 10 -2.816 -6.872 -1.264 1.00 0.00 C ATOM 105 OH TYR A 10 -3.630 -7.353 -2.264 1.00 0.00 O ATOM 0 H TYR A 10 -0.698 -5.814 4.677 1.00 0.00 H new ATOM 0 HA TYR A 10 0.180 -7.411 2.368 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.791 -4.573 2.382 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.619 -4.937 1.407 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.871 -6.169 2.023 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.320 -5.763 -0.772 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.325 -7.025 0.241 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.134 -6.618 -2.557 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.132 -7.378 -3.108 1.00 0.00 H new ATOM 115 N ARG A 11 2.510 -6.030 2.492 1.00 0.00 N ATOM 116 CA ARG A 11 3.887 -5.735 2.870 1.00 0.00 C ATOM 117 C ARG A 11 4.575 -4.891 1.800 1.00 0.00 C ATOM 118 O ARG A 11 4.459 -5.169 0.607 1.00 0.00 O ATOM 119 CB ARG A 11 4.666 -7.032 3.092 1.00 0.00 C ATOM 120 CG ARG A 11 6.162 -6.822 3.263 1.00 0.00 C ATOM 121 CD ARG A 11 6.928 -8.128 3.119 1.00 0.00 C ATOM 122 NE ARG A 11 7.269 -8.412 1.728 1.00 0.00 N ATOM 123 CZ ARG A 11 8.307 -7.872 1.101 1.00 0.00 C ATOM 124 NH1 ARG A 11 9.103 -7.024 1.737 1.00 0.00 N ATOM 125 NH2 ARG A 11 8.552 -8.180 -0.167 1.00 0.00 N ATOM 0 H ARG A 11 2.365 -6.151 1.490 1.00 0.00 H new ATOM 0 HA ARG A 11 3.869 -5.167 3.800 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.275 -7.534 3.977 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.495 -7.698 2.246 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.517 -6.107 2.521 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.360 -6.389 4.244 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.840 -8.080 3.713 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.329 -8.946 3.520 1.00 0.00 H new ATOM 0 HE ARG A 11 6.677 -9.061 1.210 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.919 -6.785 2.711 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.900 -6.611 1.252 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.942 -8.832 -0.660 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.350 -7.764 -0.648 1.00 0.00 H new ATOM 139 N ALA A 12 5.292 -3.861 2.237 1.00 0.00 N ATOM 140 CA ALA A 12 6.000 -2.978 1.318 1.00 0.00 C ATOM 141 C ALA A 12 7.327 -3.590 0.883 1.00 0.00 C ATOM 142 O ALA A 12 8.310 -3.555 1.623 1.00 0.00 O ATOM 143 CB ALA A 12 6.229 -1.619 1.963 1.00 0.00 C ATOM 0 H ALA A 12 5.398 -3.617 3.222 1.00 0.00 H new ATOM 0 HA ALA A 12 5.382 -2.846 0.430 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.759 -0.970 1.266 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.269 -1.171 2.218 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.824 -1.741 2.868 1.00 0.00 H new ATOM 149 N MET A 13 7.348 -4.151 -0.322 1.00 0.00 N ATOM 150 CA MET A 13 8.555 -4.770 -0.856 1.00 0.00 C ATOM 151 C MET A 13 9.705 -3.769 -0.901 1.00 0.00 C ATOM 152 O MET A 13 10.867 -4.135 -0.725 1.00 0.00 O ATOM 153 CB MET A 13 8.293 -5.327 -2.256 1.00 0.00 C ATOM 154 CG MET A 13 7.114 -6.285 -2.318 1.00 0.00 C ATOM 155 SD MET A 13 7.275 -7.498 -3.642 1.00 0.00 S ATOM 156 CE MET A 13 6.704 -6.545 -5.047 1.00 0.00 C ATOM 0 H MET A 13 6.543 -4.189 -0.947 1.00 0.00 H new ATOM 0 HA MET A 13 8.836 -5.590 -0.194 1.00 0.00 H new ATOM 0 HB2 MET A 13 8.113 -4.498 -2.940 1.00 0.00 H new ATOM 0 HB3 MET A 13 9.188 -5.842 -2.607 1.00 0.00 H new ATOM 0 HG2 MET A 13 7.022 -6.804 -1.364 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.195 -5.716 -2.461 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.988 -7.051 -5.970 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.619 -6.449 -5.005 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.157 -5.554 -5.023 1.00 0.00 H new ATOM 166 N TYR A 14 9.374 -2.505 -1.138 1.00 0.00 N ATOM 167 CA TYR A 14 10.380 -1.451 -1.210 1.00 0.00 C ATOM 168 C TYR A 14 9.845 -0.147 -0.625 1.00 0.00 C ATOM 169 O TYR A 14 8.656 0.152 -0.733 1.00 0.00 O ATOM 170 CB TYR A 14 10.817 -1.232 -2.659 1.00 0.00 C ATOM 171 CG TYR A 14 10.738 -2.479 -3.510 1.00 0.00 C ATOM 172 CD1 TYR A 14 11.780 -3.399 -3.527 1.00 0.00 C ATOM 173 CD2 TYR A 14 9.624 -2.737 -4.299 1.00 0.00 C ATOM 174 CE1 TYR A 14 11.713 -4.539 -4.304 1.00 0.00 C ATOM 175 CE2 TYR A 14 9.548 -3.875 -5.078 1.00 0.00 C ATOM 176 CZ TYR A 14 10.595 -4.773 -5.077 1.00 0.00 C ATOM 177 OH TYR A 14 10.523 -5.908 -5.852 1.00 0.00 O ATOM 0 H TYR A 14 8.417 -2.185 -1.284 1.00 0.00 H new ATOM 0 HA TYR A 14 11.242 -1.765 -0.622 1.00 0.00 H new ATOM 0 HB2 TYR A 14 10.193 -0.458 -3.105 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.842 -0.860 -2.668 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.657 -3.219 -2.922 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.803 -2.035 -4.303 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.532 -5.243 -4.306 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.674 -4.061 -5.684 1.00 0.00 H new ATOM 0 HH TYR A 14 9.670 -5.922 -6.334 1.00 0.00 H new ATOM 187 N GLN A 15 10.733 0.624 -0.007 1.00 0.00 N ATOM 188 CA GLN A 15 10.352 1.896 0.595 1.00 0.00 C ATOM 189 C GLN A 15 9.841 2.868 -0.463 1.00 0.00 C ATOM 190 O GLN A 15 10.356 2.911 -1.581 1.00 0.00 O ATOM 191 CB GLN A 15 11.540 2.510 1.337 1.00 0.00 C ATOM 192 CG GLN A 15 11.211 3.820 2.034 1.00 0.00 C ATOM 193 CD GLN A 15 12.437 4.495 2.618 1.00 0.00 C ATOM 194 OE1 GLN A 15 13.290 3.844 3.220 1.00 0.00 O ATOM 195 NE2 GLN A 15 12.530 5.808 2.442 1.00 0.00 N ATOM 0 H GLN A 15 11.721 0.390 0.090 1.00 0.00 H new ATOM 0 HA GLN A 15 9.548 1.706 1.306 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.904 1.796 2.076 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.352 2.678 0.629 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.733 4.495 1.324 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.490 3.633 2.830 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.799 6.308 1.936 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.333 6.317 2.813 1.00 0.00 H new ATOM 204 N TYR A 16 8.825 3.645 -0.105 1.00 0.00 N ATOM 205 CA TYR A 16 8.242 4.614 -1.025 1.00 0.00 C ATOM 206 C TYR A 16 8.362 6.031 -0.472 1.00 0.00 C ATOM 207 O TYR A 16 8.050 6.283 0.692 1.00 0.00 O ATOM 208 CB TYR A 16 6.773 4.280 -1.288 1.00 0.00 C ATOM 209 CG TYR A 16 6.112 5.199 -2.290 1.00 0.00 C ATOM 210 CD1 TYR A 16 6.279 5.005 -3.656 1.00 0.00 C ATOM 211 CD2 TYR A 16 5.321 6.262 -1.871 1.00 0.00 C ATOM 212 CE1 TYR A 16 5.678 5.843 -4.575 1.00 0.00 C ATOM 213 CE2 TYR A 16 4.715 7.104 -2.784 1.00 0.00 C ATOM 214 CZ TYR A 16 4.897 6.891 -4.134 1.00 0.00 C ATOM 215 OH TYR A 16 4.296 7.727 -5.047 1.00 0.00 O ATOM 0 H TYR A 16 8.388 3.623 0.816 1.00 0.00 H new ATOM 0 HA TYR A 16 8.793 4.562 -1.964 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.701 3.253 -1.647 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.224 4.328 -0.347 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.889 4.185 -4.005 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.177 6.433 -0.814 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.819 5.679 -5.633 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.102 7.925 -2.442 1.00 0.00 H new ATOM 0 HH TYR A 16 4.104 7.230 -5.869 1.00 0.00 H new ATOM 225 N ARG A 17 8.815 6.952 -1.316 1.00 0.00 N ATOM 226 CA ARG A 17 8.977 8.344 -0.912 1.00 0.00 C ATOM 227 C ARG A 17 7.888 9.218 -1.528 1.00 0.00 C ATOM 228 O ARG A 17 8.049 9.781 -2.611 1.00 0.00 O ATOM 229 CB ARG A 17 10.356 8.860 -1.327 1.00 0.00 C ATOM 230 CG ARG A 17 11.475 8.421 -0.397 1.00 0.00 C ATOM 231 CD ARG A 17 12.598 9.445 -0.355 1.00 0.00 C ATOM 232 NE ARG A 17 13.537 9.274 -1.460 1.00 0.00 N ATOM 233 CZ ARG A 17 14.517 10.129 -1.731 1.00 0.00 C ATOM 234 NH1 ARG A 17 14.685 11.209 -0.980 1.00 0.00 N ATOM 235 NH2 ARG A 17 15.331 9.905 -2.755 1.00 0.00 N ATOM 0 H ARG A 17 9.076 6.760 -2.283 1.00 0.00 H new ATOM 0 HA ARG A 17 8.889 8.395 0.173 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.576 8.512 -2.336 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.331 9.949 -1.363 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.078 8.273 0.607 1.00 0.00 H new ATOM 0 HG3 ARG A 17 11.869 7.460 -0.728 1.00 0.00 H new ATOM 0 HD2 ARG A 17 12.175 10.449 -0.391 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.132 9.358 0.591 1.00 0.00 H new ATOM 0 HE ARG A 17 13.435 8.453 -2.057 1.00 0.00 H new ATOM 0 HH11 ARG A 17 14.061 11.385 -0.192 1.00 0.00 H new ATOM 0 HH12 ARG A 17 15.438 11.864 -1.190 1.00 0.00 H new ATOM 0 HH21 ARG A 17 15.205 9.076 -3.335 1.00 0.00 H new ATOM 0 HH22 ARG A 17 16.083 10.562 -2.962 1.00 0.00 H new ATOM 249 N PRO A 18 6.753 9.336 -0.822 1.00 0.00 N ATOM 250 CA PRO A 18 5.617 10.140 -1.280 1.00 0.00 C ATOM 251 C PRO A 18 5.911 11.635 -1.240 1.00 0.00 C ATOM 252 O PRO A 18 6.095 12.212 -0.169 1.00 0.00 O ATOM 253 CB PRO A 18 4.509 9.786 -0.284 1.00 0.00 C ATOM 254 CG PRO A 18 5.229 9.356 0.947 1.00 0.00 C ATOM 255 CD PRO A 18 6.493 8.692 0.476 1.00 0.00 C ATOM 0 HA PRO A 18 5.360 9.929 -2.318 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.865 10.643 -0.087 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.871 8.990 -0.668 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.452 10.210 1.587 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.622 8.667 1.534 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.314 8.850 1.175 1.00 0.00 H new ATOM 0 HD3 PRO A 18 6.366 7.614 0.372 1.00 0.00 H new ATOM 263 N GLN A 19 5.954 12.257 -2.414 1.00 0.00 N ATOM 264 CA GLN A 19 6.226 13.686 -2.512 1.00 0.00 C ATOM 265 C GLN A 19 5.083 14.500 -1.916 1.00 0.00 C ATOM 266 O GLN A 19 5.268 15.650 -1.520 1.00 0.00 O ATOM 267 CB GLN A 19 6.446 14.086 -3.972 1.00 0.00 C ATOM 268 CG GLN A 19 7.807 13.681 -4.516 1.00 0.00 C ATOM 269 CD GLN A 19 8.255 14.552 -5.674 1.00 0.00 C ATOM 270 OE1 GLN A 19 7.500 15.394 -6.161 1.00 0.00 O ATOM 271 NE2 GLN A 19 9.489 14.353 -6.121 1.00 0.00 N ATOM 0 H GLN A 19 5.804 11.794 -3.310 1.00 0.00 H new ATOM 0 HA GLN A 19 7.132 13.897 -1.944 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.669 13.631 -4.586 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.334 15.166 -4.065 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.545 13.738 -3.716 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.769 12.641 -4.841 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.080 13.644 -5.687 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.846 14.909 -6.898 1.00 0.00 H new ATOM 280 N ASN A 20 3.901 13.896 -1.856 1.00 0.00 N ATOM 281 CA ASN A 20 2.727 14.565 -1.309 1.00 0.00 C ATOM 282 C ASN A 20 2.143 13.774 -0.142 1.00 0.00 C ATOM 283 O ASN A 20 2.378 12.573 -0.016 1.00 0.00 O ATOM 284 CB ASN A 20 1.666 14.750 -2.396 1.00 0.00 C ATOM 285 CG ASN A 20 0.368 15.312 -1.849 1.00 0.00 C ATOM 286 OD1 ASN A 20 0.374 16.217 -1.014 1.00 0.00 O ATOM 287 ND2 ASN A 20 -0.753 14.776 -2.317 1.00 0.00 N ATOM 0 H ASN A 20 3.731 12.944 -2.180 1.00 0.00 H new ATOM 0 HA ASN A 20 3.036 15.544 -0.942 1.00 0.00 H new ATOM 0 HB2 ASN A 20 2.052 15.418 -3.166 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.470 13.791 -2.875 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.657 15.113 -1.985 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.710 14.028 -3.009 1.00 0.00 H new ATOM 294 N GLU A 21 1.382 14.457 0.707 1.00 0.00 N ATOM 295 CA GLU A 21 0.766 13.817 1.863 1.00 0.00 C ATOM 296 C GLU A 21 -0.219 12.736 1.426 1.00 0.00 C ATOM 297 O GLU A 21 -0.206 11.622 1.950 1.00 0.00 O ATOM 298 CB GLU A 21 0.048 14.857 2.727 1.00 0.00 C ATOM 299 CG GLU A 21 -0.097 14.444 4.182 1.00 0.00 C ATOM 300 CD GLU A 21 -1.096 15.301 4.935 1.00 0.00 C ATOM 301 OE1 GLU A 21 -2.079 15.753 4.311 1.00 0.00 O ATOM 302 OE2 GLU A 21 -0.895 15.519 6.148 1.00 0.00 O ATOM 0 H GLU A 21 1.177 15.452 0.616 1.00 0.00 H new ATOM 0 HA GLU A 21 1.556 13.349 2.451 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.596 15.798 2.678 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.942 15.042 2.310 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.410 13.401 4.230 1.00 0.00 H new ATOM 0 HG3 GLU A 21 0.874 14.509 4.673 1.00 0.00 H new ATOM 309 N ASP A 22 -1.071 13.074 0.465 1.00 0.00 N ATOM 310 CA ASP A 22 -2.062 12.133 -0.044 1.00 0.00 C ATOM 311 C ASP A 22 -1.476 10.728 -0.144 1.00 0.00 C ATOM 312 O ASP A 22 -2.072 9.762 0.330 1.00 0.00 O ATOM 313 CB ASP A 22 -2.571 12.586 -1.413 1.00 0.00 C ATOM 314 CG ASP A 22 -3.391 13.859 -1.334 1.00 0.00 C ATOM 315 OD1 ASP A 22 -3.105 14.695 -0.452 1.00 0.00 O ATOM 316 OD2 ASP A 22 -4.319 14.019 -2.154 1.00 0.00 O ATOM 0 H ASP A 22 -1.096 13.993 0.023 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.898 12.110 0.655 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.722 12.745 -2.079 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.177 11.794 -1.852 1.00 0.00 H new ATOM 321 N GLU A 23 -0.306 10.623 -0.766 1.00 0.00 N ATOM 322 CA GLU A 23 0.359 9.336 -0.931 1.00 0.00 C ATOM 323 C GLU A 23 0.850 8.802 0.412 1.00 0.00 C ATOM 324 O GLU A 23 1.293 9.565 1.272 1.00 0.00 O ATOM 325 CB GLU A 23 1.534 9.464 -1.902 1.00 0.00 C ATOM 326 CG GLU A 23 1.179 10.176 -3.196 1.00 0.00 C ATOM 327 CD GLU A 23 2.322 10.179 -4.193 1.00 0.00 C ATOM 328 OE1 GLU A 23 3.462 10.491 -3.786 1.00 0.00 O ATOM 329 OE2 GLU A 23 2.078 9.871 -5.377 1.00 0.00 O ATOM 0 H GLU A 23 0.201 11.414 -1.164 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.365 8.632 -1.340 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.343 10.004 -1.410 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.911 8.468 -2.136 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.311 9.694 -3.645 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.893 11.204 -2.974 1.00 0.00 H new ATOM 336 N LEU A 24 0.767 7.488 0.585 1.00 0.00 N ATOM 337 CA LEU A 24 1.202 6.850 1.823 1.00 0.00 C ATOM 338 C LEU A 24 2.673 6.454 1.744 1.00 0.00 C ATOM 339 O LEU A 24 3.127 5.918 0.733 1.00 0.00 O ATOM 340 CB LEU A 24 0.345 5.617 2.114 1.00 0.00 C ATOM 341 CG LEU A 24 0.267 5.183 3.578 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.103 6.361 4.465 1.00 0.00 C ATOM 343 CD2 LEU A 24 -0.735 4.051 3.746 1.00 0.00 C ATOM 0 H LEU A 24 0.403 6.843 -0.116 1.00 0.00 H new ATOM 0 HA LEU A 24 1.081 7.568 2.634 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.667 5.811 1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.733 4.783 1.529 1.00 0.00 H new ATOM 0 HG LEU A 24 1.249 4.820 3.882 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.154 6.033 5.503 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.652 7.141 4.367 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.073 6.755 4.161 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.777 3.755 4.794 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.721 4.387 3.424 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.426 3.199 3.141 1.00 0.00 H new ATOM 355 N GLU A 25 3.411 6.718 2.817 1.00 0.00 N ATOM 356 CA GLU A 25 4.830 6.388 2.868 1.00 0.00 C ATOM 357 C GLU A 25 5.035 4.932 3.279 1.00 0.00 C ATOM 358 O GLU A 25 4.561 4.500 4.331 1.00 0.00 O ATOM 359 CB GLU A 25 5.557 7.312 3.847 1.00 0.00 C ATOM 360 CG GLU A 25 7.071 7.253 3.730 1.00 0.00 C ATOM 361 CD GLU A 25 7.772 7.894 4.912 1.00 0.00 C ATOM 362 OE1 GLU A 25 7.799 9.140 4.980 1.00 0.00 O ATOM 363 OE2 GLU A 25 8.295 7.149 5.767 1.00 0.00 O ATOM 0 H GLU A 25 3.050 7.159 3.663 1.00 0.00 H new ATOM 0 HA GLU A 25 5.245 6.529 1.870 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.228 8.337 3.678 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.269 7.048 4.865 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.385 6.213 3.646 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.381 7.754 2.813 1.00 0.00 H new ATOM 370 N LEU A 26 5.743 4.182 2.442 1.00 0.00 N ATOM 371 CA LEU A 26 6.011 2.774 2.717 1.00 0.00 C ATOM 372 C LEU A 26 7.483 2.556 3.052 1.00 0.00 C ATOM 373 O LEU A 26 8.353 3.286 2.577 1.00 0.00 O ATOM 374 CB LEU A 26 5.616 1.915 1.514 1.00 0.00 C ATOM 375 CG LEU A 26 4.150 1.990 1.088 1.00 0.00 C ATOM 376 CD1 LEU A 26 3.951 1.318 -0.262 1.00 0.00 C ATOM 377 CD2 LEU A 26 3.256 1.350 2.141 1.00 0.00 C ATOM 0 H LEU A 26 6.142 4.524 1.568 1.00 0.00 H new ATOM 0 HA LEU A 26 5.414 2.477 3.579 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.235 2.207 0.666 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.855 0.876 1.741 1.00 0.00 H new ATOM 0 HG LEU A 26 3.872 3.040 0.993 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.901 1.381 -0.549 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.563 1.820 -1.012 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.246 0.271 -0.194 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.216 1.412 1.822 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.535 0.304 2.268 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.377 1.875 3.089 1.00 0.00 H new ATOM 389 N ARG A 27 7.754 1.544 3.870 1.00 0.00 N ATOM 390 CA ARG A 27 9.121 1.228 4.267 1.00 0.00 C ATOM 391 C ARG A 27 9.423 -0.251 4.046 1.00 0.00 C ATOM 392 O ARG A 27 8.608 -1.115 4.368 1.00 0.00 O ATOM 393 CB ARG A 27 9.345 1.592 5.736 1.00 0.00 C ATOM 394 CG ARG A 27 10.776 1.384 6.203 1.00 0.00 C ATOM 395 CD ARG A 27 10.901 1.556 7.709 1.00 0.00 C ATOM 396 NE ARG A 27 12.295 1.610 8.140 1.00 0.00 N ATOM 397 CZ ARG A 27 12.669 1.651 9.414 1.00 0.00 C ATOM 398 NH1 ARG A 27 11.757 1.643 10.377 1.00 0.00 N ATOM 399 NH2 ARG A 27 13.958 1.699 9.727 1.00 0.00 N ATOM 0 H ARG A 27 7.045 0.929 4.271 1.00 0.00 H new ATOM 0 HA ARG A 27 9.798 1.816 3.647 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.070 2.636 5.889 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.679 0.992 6.356 1.00 0.00 H new ATOM 0 HG2 ARG A 27 11.111 0.386 5.921 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.431 2.094 5.699 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.392 2.471 8.013 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.398 0.730 8.211 1.00 0.00 H new ATOM 0 HE ARG A 27 13.021 1.617 7.424 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.766 1.605 10.140 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.047 1.675 11.354 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.662 1.704 8.989 1.00 0.00 H new ATOM 0 HH22 ARG A 27 14.244 1.730 10.705 1.00 0.00 H new ATOM 413 N GLU A 28 10.600 -0.534 3.495 1.00 0.00 N ATOM 414 CA GLU A 28 11.008 -1.908 3.231 1.00 0.00 C ATOM 415 C GLU A 28 10.849 -2.773 4.478 1.00 0.00 C ATOM 416 O GLU A 28 11.501 -2.541 5.495 1.00 0.00 O ATOM 417 CB GLU A 28 12.460 -1.949 2.751 1.00 0.00 C ATOM 418 CG GLU A 28 12.850 -3.266 2.101 1.00 0.00 C ATOM 419 CD GLU A 28 14.352 -3.468 2.047 1.00 0.00 C ATOM 420 OE1 GLU A 28 14.997 -2.879 1.154 1.00 0.00 O ATOM 421 OE2 GLU A 28 14.882 -4.215 2.895 1.00 0.00 O ATOM 0 H GLU A 28 11.286 0.170 3.223 1.00 0.00 H new ATOM 0 HA GLU A 28 10.362 -2.307 2.449 1.00 0.00 H new ATOM 0 HB2 GLU A 28 12.621 -1.140 2.038 1.00 0.00 H new ATOM 0 HB3 GLU A 28 13.119 -1.763 3.599 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.396 -4.088 2.654 1.00 0.00 H new ATOM 0 HG3 GLU A 28 12.446 -3.301 1.089 1.00 0.00 H new ATOM 428 N GLY A 29 9.975 -3.771 4.392 1.00 0.00 N ATOM 429 CA GLY A 29 9.744 -4.655 5.520 1.00 0.00 C ATOM 430 C GLY A 29 8.704 -4.111 6.480 1.00 0.00 C ATOM 431 O GLY A 29 8.887 -4.161 7.696 1.00 0.00 O ATOM 0 H GLY A 29 9.423 -3.983 3.561 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.421 -5.630 5.154 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.681 -4.810 6.054 1.00 0.00 H new ATOM 435 N ASP A 30 7.613 -3.588 5.933 1.00 0.00 N ATOM 436 CA ASP A 30 6.540 -3.031 6.749 1.00 0.00 C ATOM 437 C ASP A 30 5.180 -3.535 6.277 1.00 0.00 C ATOM 438 O ASP A 30 4.949 -3.698 5.078 1.00 0.00 O ATOM 439 CB ASP A 30 6.575 -1.503 6.702 1.00 0.00 C ATOM 440 CG ASP A 30 7.553 -0.915 7.701 1.00 0.00 C ATOM 441 OD1 ASP A 30 8.489 -1.635 8.109 1.00 0.00 O ATOM 442 OD2 ASP A 30 7.383 0.264 8.074 1.00 0.00 O ATOM 0 H ASP A 30 7.448 -3.538 4.928 1.00 0.00 H new ATOM 0 HA ASP A 30 6.692 -3.359 7.777 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.848 -1.179 5.697 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.577 -1.113 6.902 1.00 0.00 H new ATOM 447 N ARG A 31 4.284 -3.782 7.226 1.00 0.00 N ATOM 448 CA ARG A 31 2.947 -4.270 6.908 1.00 0.00 C ATOM 449 C ARG A 31 2.047 -3.128 6.445 1.00 0.00 C ATOM 450 O ARG A 31 2.194 -1.989 6.888 1.00 0.00 O ATOM 451 CB ARG A 31 2.329 -4.960 8.125 1.00 0.00 C ATOM 452 CG ARG A 31 2.887 -6.349 8.387 1.00 0.00 C ATOM 453 CD ARG A 31 2.395 -7.351 7.354 1.00 0.00 C ATOM 454 NE ARG A 31 2.660 -8.729 7.758 1.00 0.00 N ATOM 455 CZ ARG A 31 3.848 -9.313 7.645 1.00 0.00 C ATOM 456 NH1 ARG A 31 4.875 -8.642 7.144 1.00 0.00 N ATOM 457 NH2 ARG A 31 4.009 -10.571 8.036 1.00 0.00 N ATOM 0 H ARG A 31 4.459 -3.652 8.222 1.00 0.00 H new ATOM 0 HA ARG A 31 3.035 -4.992 6.096 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.493 -4.340 9.006 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.251 -5.032 7.983 1.00 0.00 H new ATOM 0 HG2 ARG A 31 3.976 -6.314 8.371 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.593 -6.678 9.384 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.324 -7.218 7.201 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.880 -7.154 6.398 1.00 0.00 H new ATOM 0 HE ARG A 31 1.891 -9.273 8.148 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.755 -7.675 6.844 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.786 -9.093 7.058 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.221 -11.090 8.423 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.921 -11.019 7.949 1.00 0.00 H new ATOM 471 N VAL A 32 1.116 -3.441 5.550 1.00 0.00 N ATOM 472 CA VAL A 32 0.191 -2.442 5.027 1.00 0.00 C ATOM 473 C VAL A 32 -1.231 -2.987 4.968 1.00 0.00 C ATOM 474 O VAL A 32 -1.453 -4.131 4.570 1.00 0.00 O ATOM 475 CB VAL A 32 0.609 -1.973 3.620 1.00 0.00 C ATOM 476 CG1 VAL A 32 -0.194 -0.749 3.206 1.00 0.00 C ATOM 477 CG2 VAL A 32 2.101 -1.682 3.577 1.00 0.00 C ATOM 0 H VAL A 32 0.982 -4.379 5.172 1.00 0.00 H new ATOM 0 HA VAL A 32 0.223 -1.593 5.710 1.00 0.00 H new ATOM 0 HB VAL A 32 0.398 -2.773 2.911 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.114 -0.431 2.210 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.255 -0.997 3.196 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.017 0.059 3.915 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.379 -1.352 2.576 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.340 -0.899 4.297 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.655 -2.586 3.828 1.00 0.00 H new ATOM 487 N ASP A 33 -2.192 -2.161 5.366 1.00 0.00 N ATOM 488 CA ASP A 33 -3.595 -2.559 5.357 1.00 0.00 C ATOM 489 C ASP A 33 -4.292 -2.065 4.093 1.00 0.00 C ATOM 490 O ASP A 33 -4.666 -0.896 3.993 1.00 0.00 O ATOM 491 CB ASP A 33 -4.310 -2.014 6.594 1.00 0.00 C ATOM 492 CG ASP A 33 -5.463 -2.895 7.032 1.00 0.00 C ATOM 493 OD1 ASP A 33 -5.314 -4.135 6.983 1.00 0.00 O ATOM 494 OD2 ASP A 33 -6.513 -2.346 7.425 1.00 0.00 O ATOM 0 H ASP A 33 -2.025 -1.211 5.699 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.638 -3.648 5.372 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.596 -1.922 7.412 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.683 -1.012 6.383 1.00 0.00 H new ATOM 499 N VAL A 34 -4.462 -2.964 3.128 1.00 0.00 N ATOM 500 CA VAL A 34 -5.114 -2.620 1.870 1.00 0.00 C ATOM 501 C VAL A 34 -6.605 -2.937 1.918 1.00 0.00 C ATOM 502 O VAL A 34 -6.999 -4.099 2.013 1.00 0.00 O ATOM 503 CB VAL A 34 -4.479 -3.371 0.685 1.00 0.00 C ATOM 504 CG1 VAL A 34 -5.404 -3.345 -0.522 1.00 0.00 C ATOM 505 CG2 VAL A 34 -3.123 -2.773 0.340 1.00 0.00 C ATOM 0 H VAL A 34 -4.157 -3.935 3.194 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.978 -1.548 1.726 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.329 -4.411 0.976 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.938 -3.881 -1.349 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.349 -3.824 -0.266 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.589 -2.312 -0.817 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.689 -3.316 -0.499 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.246 -1.724 0.069 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.461 -2.850 1.203 1.00 0.00 H new ATOM 515 N MET A 35 -7.428 -1.897 1.852 1.00 0.00 N ATOM 516 CA MET A 35 -8.876 -2.065 1.887 1.00 0.00 C ATOM 517 C MET A 35 -9.454 -2.094 0.475 1.00 0.00 C ATOM 518 O MET A 35 -10.236 -2.981 0.134 1.00 0.00 O ATOM 519 CB MET A 35 -9.523 -0.937 2.692 1.00 0.00 C ATOM 520 CG MET A 35 -9.248 -1.020 4.185 1.00 0.00 C ATOM 521 SD MET A 35 -9.983 0.346 5.104 1.00 0.00 S ATOM 522 CE MET A 35 -8.552 0.972 5.981 1.00 0.00 C ATOM 0 H MET A 35 -7.117 -0.929 1.774 1.00 0.00 H new ATOM 0 HA MET A 35 -9.094 -3.017 2.370 1.00 0.00 H new ATOM 0 HB2 MET A 35 -9.160 0.020 2.317 1.00 0.00 H new ATOM 0 HB3 MET A 35 -10.600 -0.956 2.528 1.00 0.00 H new ATOM 0 HG2 MET A 35 -9.637 -1.963 4.570 1.00 0.00 H new ATOM 0 HG3 MET A 35 -8.171 -1.027 4.352 1.00 0.00 H new ATOM 0 HE1 MET A 35 -8.734 2.002 6.286 1.00 0.00 H new ATOM 0 HE2 MET A 35 -8.369 0.359 6.863 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.680 0.936 5.327 1.00 0.00 H new ATOM 532 N GLN A 36 -9.064 -1.119 -0.339 1.00 0.00 N ATOM 533 CA GLN A 36 -9.545 -1.034 -1.713 1.00 0.00 C ATOM 534 C GLN A 36 -8.395 -1.188 -2.703 1.00 0.00 C ATOM 535 O GLN A 36 -7.233 -0.983 -2.355 1.00 0.00 O ATOM 536 CB GLN A 36 -10.257 0.300 -1.945 1.00 0.00 C ATOM 537 CG GLN A 36 -11.360 0.228 -2.989 1.00 0.00 C ATOM 538 CD GLN A 36 -12.708 -0.120 -2.390 1.00 0.00 C ATOM 539 OE1 GLN A 36 -12.881 -1.184 -1.795 1.00 0.00 O ATOM 540 NE2 GLN A 36 -13.675 0.778 -2.545 1.00 0.00 N ATOM 0 H GLN A 36 -8.417 -0.377 -0.072 1.00 0.00 H new ATOM 0 HA GLN A 36 -10.251 -1.848 -1.875 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -10.682 0.644 -1.002 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.524 1.045 -2.254 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -11.432 1.186 -3.503 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -11.097 -0.517 -3.739 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -13.488 1.647 -3.045 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -14.604 0.598 -2.164 1.00 0.00 H new ATOM 549 N GLN A 37 -8.729 -1.552 -3.937 1.00 0.00 N ATOM 550 CA GLN A 37 -7.723 -1.735 -4.977 1.00 0.00 C ATOM 551 C GLN A 37 -8.051 -0.894 -6.206 1.00 0.00 C ATOM 552 O GLN A 37 -9.216 -0.607 -6.481 1.00 0.00 O ATOM 553 CB GLN A 37 -7.624 -3.211 -5.366 1.00 0.00 C ATOM 554 CG GLN A 37 -7.688 -4.159 -4.179 1.00 0.00 C ATOM 555 CD GLN A 37 -7.201 -5.554 -4.519 1.00 0.00 C ATOM 556 OE1 GLN A 37 -6.421 -5.741 -5.453 1.00 0.00 O ATOM 557 NE2 GLN A 37 -7.659 -6.542 -3.761 1.00 0.00 N ATOM 0 H GLN A 37 -9.687 -1.726 -4.241 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.763 -1.406 -4.580 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.433 -3.451 -6.056 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.689 -3.375 -5.901 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.086 -3.756 -3.365 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.715 -4.215 -3.818 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.304 -6.342 -2.997 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.366 -7.502 -3.942 1.00 0.00 H new ATOM 566 N CYS A 38 -7.016 -0.502 -6.941 1.00 0.00 N ATOM 567 CA CYS A 38 -7.194 0.308 -8.141 1.00 0.00 C ATOM 568 C CYS A 38 -7.085 -0.549 -9.397 1.00 0.00 C ATOM 569 O CYS A 38 -6.586 -1.674 -9.352 1.00 0.00 O ATOM 570 CB CYS A 38 -6.156 1.430 -8.183 1.00 0.00 C ATOM 571 SG CYS A 38 -6.317 2.636 -6.845 1.00 0.00 S ATOM 0 H CYS A 38 -6.045 -0.732 -6.727 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.191 0.747 -8.108 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.160 0.990 -8.143 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.237 1.950 -9.138 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.394 3.543 -6.965 1.00 0.00 H new ATOM 577 N ASP A 39 -7.557 -0.012 -10.517 1.00 0.00 N ATOM 578 CA ASP A 39 -7.513 -0.728 -11.786 1.00 0.00 C ATOM 579 C ASP A 39 -6.266 -0.352 -12.580 1.00 0.00 C ATOM 580 O ASP A 39 -5.913 -1.017 -13.554 1.00 0.00 O ATOM 581 CB ASP A 39 -8.766 -0.428 -12.610 1.00 0.00 C ATOM 582 CG ASP A 39 -9.981 -1.185 -12.111 1.00 0.00 C ATOM 583 OD1 ASP A 39 -10.028 -2.420 -12.295 1.00 0.00 O ATOM 584 OD2 ASP A 39 -10.885 -0.543 -11.536 1.00 0.00 O ATOM 0 H ASP A 39 -7.975 0.917 -10.571 1.00 0.00 H new ATOM 0 HA ASP A 39 -7.476 -1.796 -11.570 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -8.970 0.642 -12.579 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.583 -0.688 -13.653 1.00 0.00 H new ATOM 589 N ASP A 40 -5.603 0.719 -12.158 1.00 0.00 N ATOM 590 CA ASP A 40 -4.395 1.185 -12.829 1.00 0.00 C ATOM 591 C ASP A 40 -3.150 0.577 -12.190 1.00 0.00 C ATOM 592 O ASP A 40 -2.032 1.029 -12.433 1.00 0.00 O ATOM 593 CB ASP A 40 -4.315 2.712 -12.780 1.00 0.00 C ATOM 594 CG ASP A 40 -4.970 3.286 -11.540 1.00 0.00 C ATOM 595 OD1 ASP A 40 -6.210 3.439 -11.540 1.00 0.00 O ATOM 596 OD2 ASP A 40 -4.244 3.583 -10.568 1.00 0.00 O ATOM 0 H ASP A 40 -5.882 1.281 -11.354 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.441 0.865 -13.870 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.270 3.019 -12.811 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.795 3.127 -13.666 1.00 0.00 H new ATOM 601 N GLY A 41 -3.352 -0.450 -11.371 1.00 0.00 N ATOM 602 CA GLY A 41 -2.237 -1.102 -10.709 1.00 0.00 C ATOM 603 C GLY A 41 -1.830 -0.398 -9.430 1.00 0.00 C ATOM 604 O GLY A 41 -0.642 -0.271 -9.135 1.00 0.00 O ATOM 0 H GLY A 41 -4.268 -0.843 -11.154 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.506 -2.134 -10.482 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.385 -1.136 -11.388 1.00 0.00 H new ATOM 608 N TRP A 42 -2.818 0.062 -8.670 1.00 0.00 N ATOM 609 CA TRP A 42 -2.555 0.759 -7.416 1.00 0.00 C ATOM 610 C TRP A 42 -3.411 0.191 -6.289 1.00 0.00 C ATOM 611 O TRP A 42 -4.323 -0.600 -6.527 1.00 0.00 O ATOM 612 CB TRP A 42 -2.827 2.256 -7.575 1.00 0.00 C ATOM 613 CG TRP A 42 -1.676 3.009 -8.171 1.00 0.00 C ATOM 614 CD1 TRP A 42 -1.159 2.856 -9.425 1.00 0.00 C ATOM 615 CD2 TRP A 42 -0.898 4.029 -7.535 1.00 0.00 C ATOM 616 NE1 TRP A 42 -0.106 3.721 -9.608 1.00 0.00 N ATOM 617 CE2 TRP A 42 0.073 4.452 -8.464 1.00 0.00 C ATOM 618 CE3 TRP A 42 -0.929 4.629 -6.273 1.00 0.00 C ATOM 619 CZ2 TRP A 42 1.003 5.445 -8.168 1.00 0.00 C ATOM 620 CZ3 TRP A 42 -0.005 5.614 -5.981 1.00 0.00 C ATOM 621 CH2 TRP A 42 0.950 6.015 -6.925 1.00 0.00 C ATOM 0 H TRP A 42 -3.807 -0.035 -8.900 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.506 0.613 -7.160 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.706 2.393 -8.204 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.064 2.681 -6.599 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.523 2.158 -10.164 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.451 3.805 -10.458 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -1.662 4.328 -5.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 1.740 5.755 -8.894 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -0.019 6.083 -5.008 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.658 6.789 -6.667 1.00 0.00 H new ATOM 632 N PHE A 43 -3.111 0.601 -5.061 1.00 0.00 N ATOM 633 CA PHE A 43 -3.852 0.132 -3.896 1.00 0.00 C ATOM 634 C PHE A 43 -4.173 1.288 -2.954 1.00 0.00 C ATOM 635 O PHE A 43 -3.396 2.234 -2.826 1.00 0.00 O ATOM 636 CB PHE A 43 -3.051 -0.939 -3.153 1.00 0.00 C ATOM 637 CG PHE A 43 -2.907 -2.221 -3.922 1.00 0.00 C ATOM 638 CD1 PHE A 43 -3.990 -2.772 -4.587 1.00 0.00 C ATOM 639 CD2 PHE A 43 -1.687 -2.877 -3.978 1.00 0.00 C ATOM 640 CE1 PHE A 43 -3.860 -3.951 -5.296 1.00 0.00 C ATOM 641 CE2 PHE A 43 -1.551 -4.056 -4.686 1.00 0.00 C ATOM 642 CZ PHE A 43 -2.639 -4.595 -5.345 1.00 0.00 C ATOM 0 H PHE A 43 -2.360 1.257 -4.847 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.790 -0.301 -4.243 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.059 -0.548 -2.926 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.537 -1.149 -2.200 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.948 -2.274 -4.551 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.833 -2.462 -3.463 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -4.712 -4.369 -5.811 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -0.594 -4.556 -4.724 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.535 -5.517 -5.897 1.00 0.00 H new ATOM 652 N VAL A 44 -5.326 1.205 -2.296 1.00 0.00 N ATOM 653 CA VAL A 44 -5.751 2.243 -1.365 1.00 0.00 C ATOM 654 C VAL A 44 -6.055 1.658 0.009 1.00 0.00 C ATOM 655 O VAL A 44 -6.967 0.845 0.162 1.00 0.00 O ATOM 656 CB VAL A 44 -6.997 2.985 -1.883 1.00 0.00 C ATOM 657 CG1 VAL A 44 -7.416 4.072 -0.905 1.00 0.00 C ATOM 658 CG2 VAL A 44 -6.734 3.570 -3.262 1.00 0.00 C ATOM 0 H VAL A 44 -5.982 0.430 -2.391 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.926 2.950 -1.280 1.00 0.00 H new ATOM 0 HB VAL A 44 -7.815 2.270 -1.967 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -8.298 4.586 -1.288 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.648 3.623 0.061 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.603 4.788 -0.786 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -7.625 4.091 -3.612 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -5.902 4.272 -3.207 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -6.486 2.767 -3.957 1.00 0.00 H new ATOM 668 N GLY A 45 -5.286 2.077 1.009 1.00 0.00 N ATOM 669 CA GLY A 45 -5.489 1.584 2.359 1.00 0.00 C ATOM 670 C GLY A 45 -4.773 2.425 3.397 1.00 0.00 C ATOM 671 O GLY A 45 -4.649 3.640 3.246 1.00 0.00 O ATOM 0 H GLY A 45 -4.526 2.749 0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.556 1.570 2.581 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.136 0.555 2.424 1.00 0.00 H new ATOM 675 N VAL A 46 -4.299 1.776 4.457 1.00 0.00 N ATOM 676 CA VAL A 46 -3.592 2.472 5.525 1.00 0.00 C ATOM 677 C VAL A 46 -2.254 1.805 5.823 1.00 0.00 C ATOM 678 O VAL A 46 -2.057 0.626 5.529 1.00 0.00 O ATOM 679 CB VAL A 46 -4.429 2.516 6.817 1.00 0.00 C ATOM 680 CG1 VAL A 46 -3.644 3.176 7.940 1.00 0.00 C ATOM 681 CG2 VAL A 46 -5.743 3.243 6.575 1.00 0.00 C ATOM 0 H VAL A 46 -4.392 0.770 4.598 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.419 3.491 5.178 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.656 1.493 7.118 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.252 3.198 8.845 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.732 2.609 8.129 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.384 4.195 7.653 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -6.322 3.265 7.498 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.540 4.263 6.250 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.310 2.722 5.803 1.00 0.00 H new ATOM 691 N SER A 47 -1.336 2.568 6.409 1.00 0.00 N ATOM 692 CA SER A 47 -0.014 2.052 6.744 1.00 0.00 C ATOM 693 C SER A 47 -0.018 1.401 8.124 1.00 0.00 C ATOM 694 O SER A 47 -1.030 1.415 8.825 1.00 0.00 O ATOM 695 CB SER A 47 1.022 3.177 6.702 1.00 0.00 C ATOM 696 OG SER A 47 2.298 2.711 7.103 1.00 0.00 O ATOM 0 H SER A 47 -1.484 3.545 6.661 1.00 0.00 H new ATOM 0 HA SER A 47 0.251 1.296 6.005 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.081 3.584 5.692 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.707 3.990 7.355 1.00 0.00 H new ATOM 0 HG SER A 47 2.942 3.449 7.066 1.00 0.00 H new ATOM 702 N ARG A 48 1.120 0.831 8.506 1.00 0.00 N ATOM 703 CA ARG A 48 1.248 0.174 9.801 1.00 0.00 C ATOM 704 C ARG A 48 2.300 0.868 10.662 1.00 0.00 C ATOM 705 O ARG A 48 2.541 0.474 11.803 1.00 0.00 O ATOM 706 CB ARG A 48 1.618 -1.299 9.615 1.00 0.00 C ATOM 707 CG ARG A 48 0.510 -2.131 8.991 1.00 0.00 C ATOM 708 CD ARG A 48 -0.625 -2.374 9.974 1.00 0.00 C ATOM 709 NE ARG A 48 -1.340 -3.615 9.689 1.00 0.00 N ATOM 710 CZ ARG A 48 -2.179 -4.192 10.541 1.00 0.00 C ATOM 711 NH1 ARG A 48 -2.407 -3.643 11.727 1.00 0.00 N ATOM 712 NH2 ARG A 48 -2.793 -5.321 10.209 1.00 0.00 N ATOM 0 H ARG A 48 1.966 0.811 7.937 1.00 0.00 H new ATOM 0 HA ARG A 48 0.286 0.239 10.310 1.00 0.00 H new ATOM 0 HB2 ARG A 48 2.507 -1.365 8.988 1.00 0.00 H new ATOM 0 HB3 ARG A 48 1.879 -1.725 10.584 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.125 -1.622 8.107 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.915 -3.086 8.657 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -0.225 -2.411 10.987 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -1.322 -1.537 9.937 1.00 0.00 H new ATOM 0 HE ARG A 48 -1.186 -4.063 8.786 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -1.937 -2.775 11.986 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -3.052 -4.088 12.380 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -2.621 -5.747 9.298 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -3.437 -5.763 10.865 1.00 0.00 H new ATOM 726 N ARG A 49 2.922 1.903 10.106 1.00 0.00 N ATOM 727 CA ARG A 49 3.948 2.651 10.822 1.00 0.00 C ATOM 728 C ARG A 49 3.444 4.041 11.200 1.00 0.00 C ATOM 729 O ARG A 49 3.766 4.561 12.269 1.00 0.00 O ATOM 730 CB ARG A 49 5.212 2.770 9.968 1.00 0.00 C ATOM 731 CG ARG A 49 6.346 3.511 10.658 1.00 0.00 C ATOM 732 CD ARG A 49 6.918 2.702 11.811 1.00 0.00 C ATOM 733 NE ARG A 49 7.726 1.578 11.345 1.00 0.00 N ATOM 734 CZ ARG A 49 8.211 0.639 12.148 1.00 0.00 C ATOM 735 NH1 ARG A 49 7.972 0.688 13.452 1.00 0.00 N ATOM 736 NH2 ARG A 49 8.937 -0.353 11.649 1.00 0.00 N ATOM 0 H ARG A 49 2.733 2.242 9.163 1.00 0.00 H new ATOM 0 HA ARG A 49 4.185 2.108 11.737 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.553 1.771 9.698 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.966 3.284 9.039 1.00 0.00 H new ATOM 0 HG2 ARG A 49 7.134 3.726 9.936 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.983 4.470 11.029 1.00 0.00 H new ATOM 0 HD2 ARG A 49 7.528 3.350 12.441 1.00 0.00 H new ATOM 0 HD3 ARG A 49 6.103 2.330 12.432 1.00 0.00 H new ATOM 0 HE ARG A 49 7.929 1.511 10.348 1.00 0.00 H new ATOM 0 HH11 ARG A 49 7.414 1.449 13.840 1.00 0.00 H new ATOM 0 HH12 ARG A 49 8.346 -0.035 14.067 1.00 0.00 H new ATOM 0 HH21 ARG A 49 9.123 -0.395 10.647 1.00 0.00 H new ATOM 0 HH22 ARG A 49 9.309 -1.074 12.267 1.00 0.00 H new ATOM 750 N THR A 50 2.652 4.638 10.316 1.00 0.00 N ATOM 751 CA THR A 50 2.104 5.967 10.555 1.00 0.00 C ATOM 752 C THR A 50 0.590 5.917 10.723 1.00 0.00 C ATOM 753 O THR A 50 -0.019 6.858 11.231 1.00 0.00 O ATOM 754 CB THR A 50 2.450 6.933 9.406 1.00 0.00 C ATOM 755 OG1 THR A 50 2.033 6.375 8.155 1.00 0.00 O ATOM 756 CG2 THR A 50 3.944 7.215 9.367 1.00 0.00 C ATOM 0 H THR A 50 2.375 4.222 9.427 1.00 0.00 H new ATOM 0 HA THR A 50 2.557 6.333 11.477 1.00 0.00 H new ATOM 0 HB THR A 50 1.923 7.871 9.579 1.00 0.00 H new ATOM 0 HG1 THR A 50 2.255 6.996 7.430 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.164 7.899 8.548 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.254 7.666 10.310 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.487 6.282 9.216 1.00 0.00 H new ATOM 764 N GLN A 51 -0.011 4.812 10.293 1.00 0.00 N ATOM 765 CA GLN A 51 -1.456 4.640 10.396 1.00 0.00 C ATOM 766 C GLN A 51 -2.191 5.733 9.627 1.00 0.00 C ATOM 767 O GLN A 51 -3.262 6.181 10.035 1.00 0.00 O ATOM 768 CB GLN A 51 -1.889 4.653 11.863 1.00 0.00 C ATOM 769 CG GLN A 51 -1.721 3.312 12.559 1.00 0.00 C ATOM 770 CD GLN A 51 -1.775 3.427 14.070 1.00 0.00 C ATOM 771 OE1 GLN A 51 -2.411 4.331 14.612 1.00 0.00 O ATOM 772 NE2 GLN A 51 -1.107 2.509 14.758 1.00 0.00 N ATOM 0 H GLN A 51 0.479 4.024 9.871 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.714 3.676 9.957 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.309 5.406 12.398 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.935 4.955 11.922 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.503 2.632 12.222 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.768 2.872 12.266 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -0.593 1.777 14.267 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -1.108 2.535 15.778 1.00 0.00 H new ATOM 781 N LYS A 52 -1.608 6.158 8.511 1.00 0.00 N ATOM 782 CA LYS A 52 -2.207 7.198 7.683 1.00 0.00 C ATOM 783 C LYS A 52 -2.933 6.590 6.488 1.00 0.00 C ATOM 784 O LYS A 52 -2.602 5.493 6.039 1.00 0.00 O ATOM 785 CB LYS A 52 -1.133 8.174 7.198 1.00 0.00 C ATOM 786 CG LYS A 52 -0.441 8.926 8.323 1.00 0.00 C ATOM 787 CD LYS A 52 -1.231 10.155 8.740 1.00 0.00 C ATOM 788 CE LYS A 52 -0.848 11.371 7.911 1.00 0.00 C ATOM 789 NZ LYS A 52 -1.443 12.623 8.456 1.00 0.00 N ATOM 0 H LYS A 52 -0.721 5.798 8.159 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.933 7.739 8.291 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.385 7.624 6.626 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.588 8.894 6.518 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.315 8.265 9.180 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.557 9.225 8.002 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.297 9.959 8.629 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.054 10.362 9.795 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.238 11.466 7.885 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.180 11.229 6.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.159 13.429 7.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.480 12.543 8.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.106 12.773 9.429 1.00 0.00 H new ATOM 803 N PHE A 53 -3.925 7.311 5.975 1.00 0.00 N ATOM 804 CA PHE A 53 -4.698 6.843 4.830 1.00 0.00 C ATOM 805 C PHE A 53 -4.285 7.577 3.558 1.00 0.00 C ATOM 806 O PHE A 53 -4.012 8.776 3.581 1.00 0.00 O ATOM 807 CB PHE A 53 -6.194 7.040 5.084 1.00 0.00 C ATOM 808 CG PHE A 53 -7.069 6.220 4.179 1.00 0.00 C ATOM 809 CD1 PHE A 53 -7.313 6.625 2.877 1.00 0.00 C ATOM 810 CD2 PHE A 53 -7.645 5.044 4.631 1.00 0.00 C ATOM 811 CE1 PHE A 53 -8.118 5.872 2.042 1.00 0.00 C ATOM 812 CE2 PHE A 53 -8.451 4.287 3.801 1.00 0.00 C ATOM 813 CZ PHE A 53 -8.686 4.701 2.505 1.00 0.00 C ATOM 0 H PHE A 53 -4.212 8.221 6.334 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.496 5.780 4.696 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -6.415 6.784 6.120 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.440 8.094 4.957 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.870 7.539 2.510 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.462 4.715 5.643 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.302 6.199 1.029 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.896 3.373 4.166 1.00 0.00 H new ATOM 0 HZ PHE A 53 -9.313 4.110 1.854 1.00 0.00 H new ATOM 823 N GLY A 54 -4.242 6.847 2.448 1.00 0.00 N ATOM 824 CA GLY A 54 -3.861 7.444 1.181 1.00 0.00 C ATOM 825 C GLY A 54 -3.830 6.435 0.051 1.00 0.00 C ATOM 826 O GLY A 54 -4.538 5.428 0.087 1.00 0.00 O ATOM 0 H GLY A 54 -4.464 5.853 2.403 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.562 8.241 0.933 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -2.878 7.904 1.281 1.00 0.00 H new ATOM 830 N THR A 55 -3.009 6.704 -0.959 1.00 0.00 N ATOM 831 CA THR A 55 -2.891 5.814 -2.107 1.00 0.00 C ATOM 832 C THR A 55 -1.432 5.606 -2.494 1.00 0.00 C ATOM 833 O THR A 55 -0.654 6.559 -2.557 1.00 0.00 O ATOM 834 CB THR A 55 -3.660 6.362 -3.324 1.00 0.00 C ATOM 835 OG1 THR A 55 -3.378 5.567 -4.481 1.00 0.00 O ATOM 836 CG2 THR A 55 -3.283 7.811 -3.595 1.00 0.00 C ATOM 0 H THR A 55 -2.415 7.532 -1.005 1.00 0.00 H new ATOM 0 HA THR A 55 -3.325 4.859 -1.812 1.00 0.00 H new ATOM 0 HB THR A 55 -4.726 6.315 -3.103 1.00 0.00 H new ATOM 0 HG1 THR A 55 -3.872 5.921 -5.250 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.839 8.176 -4.459 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.526 8.419 -2.724 1.00 0.00 H new ATOM 0 HG23 THR A 55 -2.214 7.877 -3.797 1.00 0.00 H new ATOM 844 N PHE A 56 -1.065 4.355 -2.754 1.00 0.00 N ATOM 845 CA PHE A 56 0.302 4.023 -3.135 1.00 0.00 C ATOM 846 C PHE A 56 0.319 2.945 -4.215 1.00 0.00 C ATOM 847 O PHE A 56 -0.608 2.145 -4.344 1.00 0.00 O ATOM 848 CB PHE A 56 1.094 3.549 -1.914 1.00 0.00 C ATOM 849 CG PHE A 56 0.322 2.617 -1.024 1.00 0.00 C ATOM 850 CD1 PHE A 56 -0.606 3.110 -0.121 1.00 0.00 C ATOM 851 CD2 PHE A 56 0.525 1.248 -1.091 1.00 0.00 C ATOM 852 CE1 PHE A 56 -1.318 2.255 0.699 1.00 0.00 C ATOM 853 CE2 PHE A 56 -0.184 0.388 -0.274 1.00 0.00 C ATOM 854 CZ PHE A 56 -1.106 0.892 0.623 1.00 0.00 C ATOM 0 H PHE A 56 -1.696 3.555 -2.708 1.00 0.00 H new ATOM 0 HA PHE A 56 0.769 4.922 -3.536 1.00 0.00 H new ATOM 0 HB2 PHE A 56 2.001 3.048 -2.251 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.406 4.417 -1.334 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.775 4.175 -0.057 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.245 0.849 -1.790 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.039 2.652 1.398 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.017 -0.677 -0.337 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.660 0.222 1.264 1.00 0.00 H new ATOM 864 N PRO A 57 1.398 2.923 -5.012 1.00 0.00 N ATOM 865 CA PRO A 57 1.562 1.949 -6.095 1.00 0.00 C ATOM 866 C PRO A 57 1.797 0.536 -5.573 1.00 0.00 C ATOM 867 O PRO A 57 2.871 0.223 -5.061 1.00 0.00 O ATOM 868 CB PRO A 57 2.799 2.455 -6.842 1.00 0.00 C ATOM 869 CG PRO A 57 3.566 3.228 -5.826 1.00 0.00 C ATOM 870 CD PRO A 57 2.541 3.846 -4.916 1.00 0.00 C ATOM 0 HA PRO A 57 0.670 1.877 -6.717 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.388 1.628 -7.238 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.521 3.082 -7.689 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.241 2.578 -5.269 1.00 0.00 H new ATOM 0 HG3 PRO A 57 4.180 3.994 -6.300 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.908 3.926 -3.893 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.273 4.852 -5.238 1.00 0.00 H new ATOM 878 N GLY A 58 0.785 -0.316 -5.707 1.00 0.00 N ATOM 879 CA GLY A 58 0.902 -1.686 -5.245 1.00 0.00 C ATOM 880 C GLY A 58 2.183 -2.348 -5.711 1.00 0.00 C ATOM 881 O GLY A 58 2.683 -3.270 -5.067 1.00 0.00 O ATOM 0 H GLY A 58 -0.114 -0.081 -6.128 1.00 0.00 H new ATOM 0 HA2 GLY A 58 0.863 -1.703 -4.156 1.00 0.00 H new ATOM 0 HA3 GLY A 58 0.048 -2.261 -5.604 1.00 0.00 H new ATOM 885 N ASN A 59 2.716 -1.878 -6.834 1.00 0.00 N ATOM 886 CA ASN A 59 3.946 -2.432 -7.387 1.00 0.00 C ATOM 887 C ASN A 59 5.048 -2.469 -6.332 1.00 0.00 C ATOM 888 O ASN A 59 6.015 -3.221 -6.456 1.00 0.00 O ATOM 889 CB ASN A 59 4.405 -1.608 -8.592 1.00 0.00 C ATOM 890 CG ASN A 59 3.249 -1.186 -9.478 1.00 0.00 C ATOM 891 OD1 ASN A 59 2.651 -2.009 -10.170 1.00 0.00 O ATOM 892 ND2 ASN A 59 2.929 0.103 -9.459 1.00 0.00 N ATOM 0 H ASN A 59 2.315 -1.115 -7.379 1.00 0.00 H new ATOM 0 HA ASN A 59 3.742 -3.453 -7.710 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.934 -0.721 -8.242 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.115 -2.191 -9.179 1.00 0.00 H new ATOM 0 HD21 ASN A 59 2.159 0.446 -10.034 1.00 0.00 H new ATOM 0 HD22 ASN A 59 3.453 0.750 -8.869 1.00 0.00 H new ATOM 899 N TYR A 60 4.895 -1.652 -5.296 1.00 0.00 N ATOM 900 CA TYR A 60 5.878 -1.589 -4.221 1.00 0.00 C ATOM 901 C TYR A 60 5.525 -2.566 -3.103 1.00 0.00 C ATOM 902 O TYR A 60 6.404 -3.093 -2.422 1.00 0.00 O ATOM 903 CB TYR A 60 5.964 -0.168 -3.663 1.00 0.00 C ATOM 904 CG TYR A 60 6.843 0.751 -4.481 1.00 0.00 C ATOM 905 CD1 TYR A 60 6.437 1.200 -5.731 1.00 0.00 C ATOM 906 CD2 TYR A 60 8.079 1.170 -4.003 1.00 0.00 C ATOM 907 CE1 TYR A 60 7.237 2.040 -6.483 1.00 0.00 C ATOM 908 CE2 TYR A 60 8.884 2.010 -4.747 1.00 0.00 C ATOM 909 CZ TYR A 60 8.460 2.442 -5.986 1.00 0.00 C ATOM 910 OH TYR A 60 9.260 3.278 -6.731 1.00 0.00 O ATOM 0 H TYR A 60 4.100 -1.024 -5.178 1.00 0.00 H new ATOM 0 HA TYR A 60 6.848 -1.870 -4.632 1.00 0.00 H new ATOM 0 HB2 TYR A 60 4.960 0.254 -3.611 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.346 -0.210 -2.643 1.00 0.00 H new ATOM 0 HD1 TYR A 60 5.480 0.888 -6.122 1.00 0.00 H new ATOM 0 HD2 TYR A 60 8.415 0.833 -3.034 1.00 0.00 H new ATOM 0 HE1 TYR A 60 6.907 2.380 -7.454 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.841 2.327 -4.360 1.00 0.00 H new ATOM 0 HH TYR A 60 10.086 3.466 -6.238 1.00 0.00 H new ATOM 920 N VAL A 61 4.229 -2.803 -2.920 1.00 0.00 N ATOM 921 CA VAL A 61 3.758 -3.717 -1.887 1.00 0.00 C ATOM 922 C VAL A 61 3.282 -5.033 -2.493 1.00 0.00 C ATOM 923 O VAL A 61 3.234 -5.185 -3.713 1.00 0.00 O ATOM 924 CB VAL A 61 2.610 -3.096 -1.069 1.00 0.00 C ATOM 925 CG1 VAL A 61 3.067 -1.810 -0.398 1.00 0.00 C ATOM 926 CG2 VAL A 61 1.401 -2.843 -1.957 1.00 0.00 C ATOM 0 H VAL A 61 3.488 -2.374 -3.474 1.00 0.00 H new ATOM 0 HA VAL A 61 4.603 -3.909 -1.225 1.00 0.00 H new ATOM 0 HB VAL A 61 2.319 -3.800 -0.290 1.00 0.00 H new ATOM 0 HG11 VAL A 61 2.243 -1.386 0.175 1.00 0.00 H new ATOM 0 HG12 VAL A 61 3.901 -2.025 0.270 1.00 0.00 H new ATOM 0 HG13 VAL A 61 3.385 -1.096 -1.158 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.599 -2.404 -1.363 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.676 -2.158 -2.759 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.061 -3.786 -2.386 1.00 0.00 H new ATOM 936 N ALA A 62 2.930 -5.982 -1.631 1.00 0.00 N ATOM 937 CA ALA A 62 2.454 -7.284 -2.081 1.00 0.00 C ATOM 938 C ALA A 62 1.539 -7.923 -1.043 1.00 0.00 C ATOM 939 O ALA A 62 1.668 -7.693 0.160 1.00 0.00 O ATOM 940 CB ALA A 62 3.631 -8.199 -2.384 1.00 0.00 C ATOM 0 H ALA A 62 2.966 -5.873 -0.617 1.00 0.00 H new ATOM 0 HA ALA A 62 1.877 -7.137 -2.994 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.262 -9.168 -2.719 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.245 -7.754 -3.167 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.231 -8.331 -1.483 1.00 0.00 H new ATOM 946 N PRO A 63 0.589 -8.745 -1.515 1.00 0.00 N ATOM 947 CA PRO A 63 -0.367 -9.433 -0.644 1.00 0.00 C ATOM 948 C PRO A 63 0.294 -10.521 0.197 1.00 0.00 C ATOM 949 O PRO A 63 0.662 -11.578 -0.316 1.00 0.00 O ATOM 950 CB PRO A 63 -1.364 -10.050 -1.628 1.00 0.00 C ATOM 951 CG PRO A 63 -0.596 -10.211 -2.894 1.00 0.00 C ATOM 952 CD PRO A 63 0.377 -9.065 -2.937 1.00 0.00 C ATOM 0 HA PRO A 63 -0.823 -8.754 0.077 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -1.736 -11.008 -1.266 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -2.231 -9.405 -1.770 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -0.074 -11.167 -2.914 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -1.260 -10.192 -3.758 1.00 0.00 H new ATOM 0 HD2 PRO A 63 1.308 -9.346 -3.429 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.028 -8.214 -3.485 1.00 0.00 H new ATOM 960 N VAL A 64 0.440 -10.255 1.491 1.00 0.00 N ATOM 961 CA VAL A 64 1.055 -11.212 2.403 1.00 0.00 C ATOM 962 C VAL A 64 0.034 -12.227 2.905 1.00 0.00 C ATOM 963 O VAL A 64 0.393 -13.324 3.334 1.00 0.00 O ATOM 964 CB VAL A 64 1.695 -10.504 3.612 1.00 0.00 C ATOM 965 CG1 VAL A 64 0.751 -9.453 4.177 1.00 0.00 C ATOM 966 CG2 VAL A 64 2.079 -11.516 4.680 1.00 0.00 C ATOM 0 H VAL A 64 0.141 -9.385 1.931 1.00 0.00 H new ATOM 0 HA VAL A 64 1.832 -11.730 1.841 1.00 0.00 H new ATOM 0 HB VAL A 64 2.602 -10.001 3.278 1.00 0.00 H new ATOM 0 HG11 VAL A 64 1.220 -8.963 5.030 1.00 0.00 H new ATOM 0 HG12 VAL A 64 0.531 -8.711 3.409 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -0.175 -9.930 4.497 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.530 -10.998 5.527 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.189 -12.049 5.013 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.794 -12.227 4.267 1.00 0.00 H new ATOM 976 N SER A 65 -1.241 -11.854 2.847 1.00 0.00 N ATOM 977 CA SER A 65 -2.315 -12.731 3.299 1.00 0.00 C ATOM 978 C SER A 65 -2.128 -14.144 2.753 1.00 0.00 C ATOM 979 O SER A 65 -2.425 -15.127 3.430 1.00 0.00 O ATOM 980 CB SER A 65 -3.672 -12.178 2.860 1.00 0.00 C ATOM 981 OG SER A 65 -4.715 -13.091 3.156 1.00 0.00 O ATOM 0 H SER A 65 -1.555 -10.951 2.492 1.00 0.00 H new ATOM 0 HA SER A 65 -2.283 -12.773 4.388 1.00 0.00 H new ATOM 0 HB2 SER A 65 -3.861 -11.229 3.362 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.656 -11.974 1.789 1.00 0.00 H new ATOM 0 HG SER A 65 -5.572 -12.713 2.867 1.00 0.00 H new