USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=8 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 44 HIS : no HD1:sc= -0.778 K(o=-0.56,f=-1.8) USER MOD Set 1.2: A 46 SER OG : rot -107:sc= 0.216 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot -87:sc= 0.0121 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 9 ASN : amide:sc= -2.15 K(o=-2.2,f=-5.1!) USER MOD Single : A 12 GLN : amide:sc= -5.37! C(o=-5.4!,f=-3.4!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.204 USER MOD Single : A 28 SER OG : rot -73:sc= 0.349 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -161:sc= -0.0238 (180deg=-0.337) USER MOD ----------------------------------------------------------------- ATOM 20 N TYR A 2 1.457 8.027 -11.396 1.00 0.00 N ATOM 21 CA TYR A 2 1.381 7.916 -9.902 1.00 0.00 C ATOM 22 C TYR A 2 0.032 7.293 -9.521 1.00 0.00 C ATOM 23 O TYR A 2 -1.014 7.760 -9.930 1.00 0.00 O ATOM 24 CB TYR A 2 1.516 9.332 -9.291 1.00 0.00 C ATOM 25 CG TYR A 2 2.361 9.290 -8.029 1.00 0.00 C ATOM 26 CD1 TYR A 2 1.933 8.537 -6.929 1.00 0.00 C ATOM 27 CD2 TYR A 2 3.569 9.999 -7.964 1.00 0.00 C ATOM 28 CE1 TYR A 2 2.710 8.495 -5.766 1.00 0.00 C ATOM 29 CE2 TYR A 2 4.345 9.956 -6.800 1.00 0.00 C ATOM 30 CZ TYR A 2 3.915 9.204 -5.701 1.00 0.00 C ATOM 31 OH TYR A 2 4.681 9.159 -4.553 1.00 0.00 O ATOM 0 HA TYR A 2 2.184 7.285 -9.520 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.970 10.006 -10.017 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.528 9.731 -9.061 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.004 7.989 -6.978 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.901 10.579 -8.813 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.379 7.915 -4.917 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.275 10.503 -6.750 1.00 0.00 H new ATOM 0 HH TYR A 2 5.486 9.705 -4.675 1.00 0.00 H new ATOM 41 N LEU A 3 0.048 6.238 -8.743 1.00 0.00 N ATOM 42 CA LEU A 3 -1.229 5.573 -8.334 1.00 0.00 C ATOM 43 C LEU A 3 -1.570 5.964 -6.897 1.00 0.00 C ATOM 44 O LEU A 3 -0.937 5.525 -5.958 1.00 0.00 O ATOM 45 CB LEU A 3 -1.065 4.052 -8.413 1.00 0.00 C ATOM 46 CG LEU A 3 -0.378 3.673 -9.725 1.00 0.00 C ATOM 47 CD1 LEU A 3 -0.313 2.148 -9.840 1.00 0.00 C ATOM 48 CD2 LEU A 3 -1.174 4.242 -10.906 1.00 0.00 C ATOM 0 H LEU A 3 0.895 5.807 -8.372 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.029 5.891 -9.002 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.476 3.696 -7.568 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.040 3.568 -8.349 1.00 0.00 H new ATOM 0 HG LEU A 3 0.631 4.084 -9.739 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.176 1.874 -10.775 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.254 1.744 -9.001 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.323 1.739 -9.826 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.683 3.971 -11.840 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.184 3.832 -10.895 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.222 5.328 -10.823 1.00 0.00 H new ATOM 60 N THR A 4 -2.572 6.776 -6.715 1.00 0.00 N ATOM 61 CA THR A 4 -2.953 7.180 -5.336 1.00 0.00 C ATOM 62 C THR A 4 -3.423 5.942 -4.571 1.00 0.00 C ATOM 63 O THR A 4 -3.713 4.915 -5.152 1.00 0.00 O ATOM 64 CB THR A 4 -4.090 8.204 -5.398 1.00 0.00 C ATOM 65 OG1 THR A 4 -5.129 7.703 -6.227 1.00 0.00 O ATOM 66 CG2 THR A 4 -3.564 9.519 -5.975 1.00 0.00 C ATOM 0 H THR A 4 -3.142 7.176 -7.460 1.00 0.00 H new ATOM 0 HA THR A 4 -2.096 7.626 -4.831 1.00 0.00 H new ATOM 0 HB THR A 4 -4.477 8.380 -4.394 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.947 7.941 -7.160 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.374 10.247 -6.019 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.766 9.902 -5.339 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.177 9.347 -6.979 1.00 0.00 H new ATOM 74 N LEU A 5 -3.504 6.030 -3.272 1.00 0.00 N ATOM 75 CA LEU A 5 -3.960 4.859 -2.465 1.00 0.00 C ATOM 76 C LEU A 5 -5.211 4.252 -3.110 1.00 0.00 C ATOM 77 O LEU A 5 -5.255 3.081 -3.428 1.00 0.00 O ATOM 78 CB LEU A 5 -4.287 5.335 -1.046 1.00 0.00 C ATOM 79 CG LEU A 5 -4.302 4.146 -0.073 1.00 0.00 C ATOM 80 CD1 LEU A 5 -4.466 4.665 1.361 1.00 0.00 C ATOM 81 CD2 LEU A 5 -5.464 3.194 -0.412 1.00 0.00 C ATOM 0 H LEU A 5 -3.274 6.864 -2.732 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.176 4.103 -2.427 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.549 6.069 -0.722 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.257 5.833 -1.037 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.362 3.601 -0.163 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.477 3.823 2.054 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.635 5.326 1.606 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.403 5.215 1.444 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.463 2.356 0.285 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.409 3.731 -0.333 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.343 2.820 -1.429 1.00 0.00 H new ATOM 93 N GLN A 6 -6.222 5.049 -3.306 1.00 0.00 N ATOM 94 CA GLN A 6 -7.478 4.535 -3.930 1.00 0.00 C ATOM 95 C GLN A 6 -7.146 3.653 -5.139 1.00 0.00 C ATOM 96 O GLN A 6 -7.540 2.507 -5.209 1.00 0.00 O ATOM 97 CB GLN A 6 -8.342 5.715 -4.379 1.00 0.00 C ATOM 98 CG GLN A 6 -8.846 6.472 -3.150 1.00 0.00 C ATOM 99 CD GLN A 6 -9.872 7.523 -3.578 1.00 0.00 C ATOM 100 OE1 GLN A 6 -9.657 8.245 -4.532 1.00 0.00 O ATOM 101 NE2 GLN A 6 -10.986 7.640 -2.910 1.00 0.00 N ATOM 0 H GLN A 6 -6.236 6.039 -3.061 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.022 3.939 -3.197 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.763 6.382 -5.018 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.185 5.358 -4.971 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.297 5.777 -2.442 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.011 6.951 -2.638 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.167 7.034 -2.109 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.677 8.337 -3.188 1.00 0.00 H new ATOM 110 N GLU A 7 -6.427 4.178 -6.093 1.00 0.00 N ATOM 111 CA GLU A 7 -6.078 3.364 -7.294 1.00 0.00 C ATOM 112 C GLU A 7 -5.087 2.266 -6.899 1.00 0.00 C ATOM 113 O GLU A 7 -5.130 1.163 -7.408 1.00 0.00 O ATOM 114 CB GLU A 7 -5.440 4.264 -8.354 1.00 0.00 C ATOM 115 CG GLU A 7 -6.409 5.390 -8.720 1.00 0.00 C ATOM 116 CD GLU A 7 -5.670 6.455 -9.532 1.00 0.00 C ATOM 117 OE1 GLU A 7 -4.895 6.082 -10.397 1.00 0.00 O ATOM 118 OE2 GLU A 7 -5.892 7.628 -9.276 1.00 0.00 O ATOM 0 H GLU A 7 -6.067 5.132 -6.094 1.00 0.00 H new ATOM 0 HA GLU A 7 -6.983 2.910 -7.697 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.506 4.682 -7.977 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.193 3.680 -9.241 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.244 4.992 -9.297 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.828 5.832 -7.816 1.00 0.00 H new ATOM 125 N TRP A 8 -4.197 2.558 -5.992 1.00 0.00 N ATOM 126 CA TRP A 8 -3.204 1.538 -5.561 1.00 0.00 C ATOM 127 C TRP A 8 -3.928 0.235 -5.226 1.00 0.00 C ATOM 128 O TRP A 8 -3.584 -0.823 -5.714 1.00 0.00 O ATOM 129 CB TRP A 8 -2.482 2.055 -4.321 1.00 0.00 C ATOM 130 CG TRP A 8 -1.290 1.207 -4.032 1.00 0.00 C ATOM 131 CD1 TRP A 8 -0.187 1.117 -4.810 1.00 0.00 C ATOM 132 CD2 TRP A 8 -1.061 0.335 -2.892 1.00 0.00 C ATOM 133 NE1 TRP A 8 0.705 0.241 -4.214 1.00 0.00 N ATOM 134 CE2 TRP A 8 0.210 -0.264 -3.032 1.00 0.00 C ATOM 135 CE3 TRP A 8 -1.827 0.010 -1.762 1.00 0.00 C ATOM 136 CZ2 TRP A 8 0.706 -1.153 -2.084 1.00 0.00 C ATOM 137 CZ3 TRP A 8 -1.330 -0.890 -0.802 1.00 0.00 C ATOM 138 CH2 TRP A 8 -0.062 -1.470 -0.964 1.00 0.00 C ATOM 0 H TRP A 8 -4.115 3.463 -5.529 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.485 1.353 -6.360 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.174 3.089 -4.475 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.159 2.048 -3.467 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.028 1.641 -5.741 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.617 -0.001 -4.603 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.803 0.453 -1.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.682 -1.596 -2.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.927 -1.136 0.064 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.317 -2.159 -0.224 1.00 0.00 H new ATOM 149 N ASN A 9 -4.934 0.305 -4.399 1.00 0.00 N ATOM 150 CA ASN A 9 -5.686 -0.926 -4.032 1.00 0.00 C ATOM 151 C ASN A 9 -6.398 -1.469 -5.272 1.00 0.00 C ATOM 152 O ASN A 9 -6.579 -2.660 -5.423 1.00 0.00 O ATOM 153 CB ASN A 9 -6.719 -0.588 -2.953 1.00 0.00 C ATOM 154 CG ASN A 9 -6.020 -0.439 -1.600 1.00 0.00 C ATOM 155 OD1 ASN A 9 -6.300 0.479 -0.856 1.00 0.00 O ATOM 156 ND2 ASN A 9 -5.116 -1.313 -1.246 1.00 0.00 N ATOM 0 H ASN A 9 -5.268 1.164 -3.961 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.997 -1.678 -3.649 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.238 0.336 -3.209 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.473 -1.373 -2.899 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.646 -1.224 -0.345 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.880 -2.084 -1.870 1.00 0.00 H new ATOM 163 N ALA A 10 -6.804 -0.604 -6.161 1.00 0.00 N ATOM 164 CA ALA A 10 -7.504 -1.072 -7.389 1.00 0.00 C ATOM 165 C ALA A 10 -6.593 -2.023 -8.167 1.00 0.00 C ATOM 166 O ALA A 10 -7.039 -2.775 -9.010 1.00 0.00 O ATOM 167 CB ALA A 10 -7.853 0.130 -8.269 1.00 0.00 C ATOM 0 H ALA A 10 -6.681 0.406 -6.089 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.418 -1.594 -7.106 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.365 -0.214 -9.168 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.504 0.808 -7.717 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.939 0.653 -8.550 1.00 0.00 H new ATOM 173 N ARG A 11 -5.315 -1.997 -7.890 1.00 0.00 N ATOM 174 CA ARG A 11 -4.374 -2.901 -8.617 1.00 0.00 C ATOM 175 C ARG A 11 -4.307 -4.252 -7.902 1.00 0.00 C ATOM 176 O ARG A 11 -4.066 -5.274 -8.512 1.00 0.00 O ATOM 177 CB ARG A 11 -2.978 -2.273 -8.643 1.00 0.00 C ATOM 178 CG ARG A 11 -3.056 -0.857 -9.226 1.00 0.00 C ATOM 179 CD ARG A 11 -3.458 -0.913 -10.705 1.00 0.00 C ATOM 180 NE ARG A 11 -3.054 0.356 -11.374 1.00 0.00 N ATOM 181 CZ ARG A 11 -3.027 0.427 -12.678 1.00 0.00 C ATOM 182 NH1 ARG A 11 -3.346 -0.615 -13.394 1.00 0.00 N ATOM 183 NH2 ARG A 11 -2.677 1.540 -13.264 1.00 0.00 N ATOM 0 H ARG A 11 -4.883 -1.390 -7.193 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.729 -3.045 -9.638 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.566 -2.239 -7.634 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.305 -2.886 -9.242 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.781 -0.265 -8.667 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.091 -0.360 -9.123 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.979 -1.763 -11.192 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.534 -1.059 -10.796 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.799 1.169 -10.814 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.617 -1.485 -12.936 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.325 -0.560 -14.412 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.425 2.354 -12.704 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.656 1.595 -14.282 1.00 0.00 H new ATOM 197 N GLN A 12 -4.525 -4.272 -6.615 1.00 0.00 N ATOM 198 CA GLN A 12 -4.477 -5.563 -5.875 1.00 0.00 C ATOM 199 C GLN A 12 -5.723 -6.380 -6.222 1.00 0.00 C ATOM 200 O GLN A 12 -6.819 -5.860 -6.294 1.00 0.00 O ATOM 201 CB GLN A 12 -4.444 -5.287 -4.366 1.00 0.00 C ATOM 202 CG GLN A 12 -3.023 -4.912 -3.938 1.00 0.00 C ATOM 203 CD GLN A 12 -2.527 -3.740 -4.785 1.00 0.00 C ATOM 204 OE1 GLN A 12 -2.698 -2.595 -4.417 1.00 0.00 O ATOM 205 NE2 GLN A 12 -1.915 -3.979 -5.912 1.00 0.00 N ATOM 0 H GLN A 12 -4.734 -3.452 -6.046 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.583 -6.119 -6.156 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.133 -4.479 -4.120 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.778 -6.168 -3.818 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.009 -4.643 -2.882 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.358 -5.768 -4.057 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.772 -4.941 -6.221 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.580 -3.204 -6.485 1.00 0.00 H new ATOM 214 N ARG A 13 -5.565 -7.656 -6.437 1.00 0.00 N ATOM 215 CA ARG A 13 -6.740 -8.506 -6.776 1.00 0.00 C ATOM 216 C ARG A 13 -7.495 -8.850 -5.494 1.00 0.00 C ATOM 217 O ARG A 13 -8.552 -9.449 -5.523 1.00 0.00 O ATOM 218 CB ARG A 13 -6.262 -9.797 -7.443 1.00 0.00 C ATOM 219 CG ARG A 13 -5.445 -9.460 -8.693 1.00 0.00 C ATOM 220 CD ARG A 13 -4.633 -10.683 -9.116 1.00 0.00 C ATOM 221 NE ARG A 13 -3.891 -10.377 -10.370 1.00 0.00 N ATOM 222 CZ ARG A 13 -2.908 -11.145 -10.750 1.00 0.00 C ATOM 223 NH1 ARG A 13 -2.567 -12.175 -10.025 1.00 0.00 N ATOM 224 NH2 ARG A 13 -2.263 -10.882 -11.854 1.00 0.00 N ATOM 0 H ARG A 13 -4.672 -8.147 -6.393 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.397 -7.967 -7.459 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.656 -10.375 -6.746 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.117 -10.417 -7.712 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.108 -9.153 -9.502 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.780 -8.621 -8.490 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.935 -10.960 -8.326 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.294 -11.536 -9.271 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.152 -9.567 -10.932 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.069 -12.379 -9.161 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.798 -12.776 -10.322 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.528 -10.076 -12.420 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.494 -11.483 -12.151 1.00 0.00 H new ATOM 238 N ARG A 14 -6.956 -8.474 -4.365 1.00 0.00 N ATOM 239 CA ARG A 14 -7.634 -8.777 -3.068 1.00 0.00 C ATOM 240 C ARG A 14 -7.322 -7.665 -2.063 1.00 0.00 C ATOM 241 O ARG A 14 -6.642 -7.881 -1.079 1.00 0.00 O ATOM 242 CB ARG A 14 -7.122 -10.114 -2.522 1.00 0.00 C ATOM 243 CG ARG A 14 -7.756 -11.265 -3.306 1.00 0.00 C ATOM 244 CD ARG A 14 -7.267 -12.597 -2.737 1.00 0.00 C ATOM 245 NE ARG A 14 -7.891 -12.827 -1.403 1.00 0.00 N ATOM 246 CZ ARG A 14 -7.850 -14.013 -0.859 1.00 0.00 C ATOM 247 NH1 ARG A 14 -7.255 -14.994 -1.479 1.00 0.00 N ATOM 248 NH2 ARG A 14 -8.402 -14.216 0.306 1.00 0.00 N ATOM 0 H ARG A 14 -6.074 -7.969 -4.283 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.711 -8.838 -3.225 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.036 -10.160 -2.604 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.366 -10.204 -1.463 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.843 -11.207 -3.243 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.493 -11.189 -4.361 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.524 -13.411 -3.415 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.181 -12.589 -2.646 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.350 -12.058 -0.915 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.822 -14.834 -2.389 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.223 -15.921 -1.054 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.866 -13.448 0.792 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.370 -15.143 0.731 1.00 0.00 H new ATOM 262 N PRO A 15 -7.820 -6.483 -2.311 1.00 0.00 N ATOM 263 CA PRO A 15 -7.598 -5.312 -1.421 1.00 0.00 C ATOM 264 C PRO A 15 -8.558 -5.307 -0.227 1.00 0.00 C ATOM 265 O PRO A 15 -9.230 -6.280 0.049 1.00 0.00 O ATOM 266 CB PRO A 15 -7.874 -4.123 -2.343 1.00 0.00 C ATOM 267 CG PRO A 15 -8.915 -4.622 -3.293 1.00 0.00 C ATOM 268 CD PRO A 15 -8.652 -6.127 -3.473 1.00 0.00 C ATOM 0 HA PRO A 15 -6.601 -5.305 -0.981 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.230 -3.259 -1.782 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.972 -3.811 -2.870 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.916 -4.447 -2.899 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.852 -4.100 -4.248 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.582 -6.696 -3.488 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.137 -6.333 -4.411 1.00 0.00 H new ATOM 276 N ARG A 16 -8.625 -4.212 0.477 1.00 0.00 N ATOM 277 CA ARG A 16 -9.538 -4.125 1.651 1.00 0.00 C ATOM 278 C ARG A 16 -9.916 -2.661 1.880 1.00 0.00 C ATOM 279 O ARG A 16 -9.777 -1.831 1.002 1.00 0.00 O ATOM 280 CB ARG A 16 -8.828 -4.675 2.894 1.00 0.00 C ATOM 281 CG ARG A 16 -8.634 -6.187 2.752 1.00 0.00 C ATOM 282 CD ARG A 16 -8.227 -6.781 4.101 1.00 0.00 C ATOM 283 NE ARG A 16 -9.269 -6.467 5.118 1.00 0.00 N ATOM 284 CZ ARG A 16 -9.286 -7.110 6.253 1.00 0.00 C ATOM 285 NH1 ARG A 16 -8.395 -8.033 6.493 1.00 0.00 N ATOM 286 NH2 ARG A 16 -10.195 -6.832 7.148 1.00 0.00 N ATOM 0 H ARG A 16 -8.083 -3.368 0.289 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.438 -4.711 1.464 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.862 -4.185 3.019 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.415 -4.456 3.786 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.556 -6.651 2.402 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.869 -6.397 2.005 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.104 -7.860 4.013 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.265 -6.375 4.414 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.969 -5.750 4.927 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.686 -8.251 5.793 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.408 -8.536 7.380 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.892 -6.112 6.960 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.208 -7.335 8.035 1.00 0.00 H new ATOM 300 N SER A 17 -10.389 -2.334 3.049 1.00 0.00 N ATOM 301 CA SER A 17 -10.770 -0.921 3.328 1.00 0.00 C ATOM 302 C SER A 17 -9.530 -0.033 3.250 1.00 0.00 C ATOM 303 O SER A 17 -8.411 -0.506 3.193 1.00 0.00 O ATOM 304 CB SER A 17 -11.380 -0.824 4.726 1.00 0.00 C ATOM 305 OG SER A 17 -12.657 -1.449 4.725 1.00 0.00 O ATOM 0 H SER A 17 -10.529 -2.983 3.823 1.00 0.00 H new ATOM 0 HA SER A 17 -11.500 -0.590 2.590 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.727 -1.305 5.454 1.00 0.00 H new ATOM 0 HB3 SER A 17 -11.474 0.221 5.023 1.00 0.00 H new ATOM 0 HG SER A 17 -13.051 -1.390 5.621 1.00 0.00 H new ATOM 311 N LEU A 18 -9.718 1.254 3.248 1.00 0.00 N ATOM 312 CA LEU A 18 -8.554 2.175 3.175 1.00 0.00 C ATOM 313 C LEU A 18 -7.882 2.239 4.546 1.00 0.00 C ATOM 314 O LEU A 18 -6.682 2.093 4.664 1.00 0.00 O ATOM 315 CB LEU A 18 -9.040 3.565 2.762 1.00 0.00 C ATOM 316 CG LEU A 18 -9.988 3.450 1.561 1.00 0.00 C ATOM 317 CD1 LEU A 18 -10.261 4.845 0.994 1.00 0.00 C ATOM 318 CD2 LEU A 18 -9.352 2.574 0.472 1.00 0.00 C ATOM 0 H LEU A 18 -10.630 1.709 3.294 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.835 1.815 2.439 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.552 4.044 3.597 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.189 4.196 2.506 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.923 2.994 1.886 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.934 4.765 0.141 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.721 5.466 1.762 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.322 5.298 0.675 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.032 2.498 -0.377 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.414 3.023 0.146 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.159 1.579 0.872 1.00 0.00 H new ATOM 330 N GLU A 19 -8.643 2.441 5.586 1.00 0.00 N ATOM 331 CA GLU A 19 -8.035 2.492 6.943 1.00 0.00 C ATOM 332 C GLU A 19 -7.368 1.148 7.223 1.00 0.00 C ATOM 333 O GLU A 19 -6.438 1.051 8.001 1.00 0.00 O ATOM 334 CB GLU A 19 -9.118 2.762 7.987 1.00 0.00 C ATOM 335 CG GLU A 19 -9.750 4.131 7.723 1.00 0.00 C ATOM 336 CD GLU A 19 -10.686 4.493 8.877 1.00 0.00 C ATOM 337 OE1 GLU A 19 -10.443 4.029 9.979 1.00 0.00 O ATOM 338 OE2 GLU A 19 -11.631 5.227 8.639 1.00 0.00 O ATOM 0 H GLU A 19 -9.654 2.572 5.555 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.297 3.293 6.992 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.880 1.984 7.946 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.688 2.735 8.988 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.973 4.888 7.620 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.303 4.113 6.784 1.00 0.00 H new ATOM 345 N THR A 20 -7.821 0.111 6.574 1.00 0.00 N ATOM 346 CA THR A 20 -7.197 -1.220 6.783 1.00 0.00 C ATOM 347 C THR A 20 -5.770 -1.141 6.241 1.00 0.00 C ATOM 348 O THR A 20 -4.834 -1.630 6.844 1.00 0.00 O ATOM 349 CB THR A 20 -8.006 -2.287 6.027 1.00 0.00 C ATOM 350 OG1 THR A 20 -9.172 -2.604 6.776 1.00 0.00 O ATOM 351 CG2 THR A 20 -7.170 -3.557 5.829 1.00 0.00 C ATOM 0 H THR A 20 -8.595 0.130 5.910 1.00 0.00 H new ATOM 0 HA THR A 20 -7.183 -1.492 7.838 1.00 0.00 H new ATOM 0 HB THR A 20 -8.282 -1.894 5.049 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.693 -3.283 6.298 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.759 -4.300 5.292 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.276 -3.318 5.253 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.880 -3.957 6.801 1.00 0.00 H new ATOM 359 N VAL A 21 -5.595 -0.501 5.116 1.00 0.00 N ATOM 360 CA VAL A 21 -4.228 -0.361 4.554 1.00 0.00 C ATOM 361 C VAL A 21 -3.397 0.482 5.520 1.00 0.00 C ATOM 362 O VAL A 21 -2.211 0.275 5.681 1.00 0.00 O ATOM 363 CB VAL A 21 -4.296 0.329 3.188 1.00 0.00 C ATOM 364 CG1 VAL A 21 -2.882 0.681 2.719 1.00 0.00 C ATOM 365 CG2 VAL A 21 -4.942 -0.615 2.172 1.00 0.00 C ATOM 0 H VAL A 21 -6.339 -0.072 4.566 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.772 -1.343 4.425 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.889 1.239 3.274 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.933 1.172 1.747 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.416 1.352 3.440 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.289 -0.230 2.635 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.991 -0.125 1.200 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.347 -1.524 2.090 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.950 -0.869 2.501 1.00 0.00 H new ATOM 375 N ARG A 22 -4.013 1.431 6.177 1.00 0.00 N ATOM 376 CA ARG A 22 -3.253 2.273 7.140 1.00 0.00 C ATOM 377 C ARG A 22 -2.567 1.360 8.157 1.00 0.00 C ATOM 378 O ARG A 22 -1.463 1.620 8.596 1.00 0.00 O ATOM 379 CB ARG A 22 -4.218 3.221 7.865 1.00 0.00 C ATOM 380 CG ARG A 22 -3.426 4.347 8.555 1.00 0.00 C ATOM 381 CD ARG A 22 -3.051 5.451 7.538 1.00 0.00 C ATOM 382 NE ARG A 22 -1.614 5.846 7.715 1.00 0.00 N ATOM 383 CZ ARG A 22 -1.118 6.095 8.900 1.00 0.00 C ATOM 384 NH1 ARG A 22 -1.889 6.105 9.952 1.00 0.00 N ATOM 385 NH2 ARG A 22 0.152 6.365 9.026 1.00 0.00 N ATOM 0 H ARG A 22 -5.004 1.656 6.087 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.505 2.863 6.610 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.927 3.646 7.154 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.799 2.668 8.603 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.020 4.775 9.362 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.522 3.939 9.007 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.215 5.092 6.522 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.695 6.319 7.677 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.012 5.922 6.895 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.887 5.918 9.855 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.494 6.300 10.872 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.754 6.381 8.203 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.543 6.560 9.948 1.00 0.00 H new ATOM 399 N ARG A 23 -3.211 0.286 8.525 1.00 0.00 N ATOM 400 CA ARG A 23 -2.599 -0.654 9.500 1.00 0.00 C ATOM 401 C ARG A 23 -1.384 -1.309 8.852 1.00 0.00 C ATOM 402 O ARG A 23 -0.364 -1.514 9.480 1.00 0.00 O ATOM 403 CB ARG A 23 -3.616 -1.729 9.886 1.00 0.00 C ATOM 404 CG ARG A 23 -4.935 -1.063 10.283 1.00 0.00 C ATOM 405 CD ARG A 23 -5.926 -2.131 10.747 1.00 0.00 C ATOM 406 NE ARG A 23 -7.268 -1.515 10.938 1.00 0.00 N ATOM 407 CZ ARG A 23 -8.324 -2.273 11.046 1.00 0.00 C ATOM 408 NH1 ARG A 23 -8.204 -3.570 10.990 1.00 0.00 N ATOM 409 NH2 ARG A 23 -9.501 -1.733 11.210 1.00 0.00 N ATOM 0 H ARG A 23 -4.137 0.020 8.190 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.296 -0.113 10.397 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.777 -2.410 9.050 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.234 -2.326 10.714 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.764 -0.340 11.080 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.346 -0.513 9.436 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.984 -2.933 10.011 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.584 -2.579 11.680 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.362 -0.500 10.984 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.284 -3.992 10.862 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.030 -4.163 11.074 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.595 -0.718 11.254 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.327 -2.326 11.294 1.00 0.00 H new ATOM 423 N TRP A 24 -1.486 -1.641 7.595 1.00 0.00 N ATOM 424 CA TRP A 24 -0.337 -2.283 6.908 1.00 0.00 C ATOM 425 C TRP A 24 0.900 -1.397 7.059 1.00 0.00 C ATOM 426 O TRP A 24 1.942 -1.837 7.504 1.00 0.00 O ATOM 427 CB TRP A 24 -0.650 -2.459 5.421 1.00 0.00 C ATOM 428 CG TRP A 24 -1.850 -3.337 5.226 1.00 0.00 C ATOM 429 CD1 TRP A 24 -2.575 -3.929 6.210 1.00 0.00 C ATOM 430 CD2 TRP A 24 -2.475 -3.728 3.972 1.00 0.00 C ATOM 431 NE1 TRP A 24 -3.598 -4.658 5.631 1.00 0.00 N ATOM 432 CE2 TRP A 24 -3.578 -4.565 4.254 1.00 0.00 C ATOM 433 CE3 TRP A 24 -2.188 -3.438 2.627 1.00 0.00 C ATOM 434 CZ2 TRP A 24 -4.372 -5.097 3.237 1.00 0.00 C ATOM 435 CZ3 TRP A 24 -2.984 -3.971 1.599 1.00 0.00 C ATOM 436 CH2 TRP A 24 -4.074 -4.799 1.904 1.00 0.00 C ATOM 0 H TRP A 24 -2.314 -1.495 7.017 1.00 0.00 H new ATOM 0 HA TRP A 24 -0.152 -3.260 7.355 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.829 -1.485 4.965 1.00 0.00 H new ATOM 0 HB3 TRP A 24 0.211 -2.895 4.913 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.384 -3.845 7.270 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -4.284 -5.199 6.158 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -1.351 -2.802 2.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.210 -5.734 3.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.755 -3.742 0.569 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.683 -5.206 1.110 1.00 0.00 H new ATOM 447 N VAL A 25 0.792 -0.151 6.690 1.00 0.00 N ATOM 448 CA VAL A 25 1.961 0.766 6.808 1.00 0.00 C ATOM 449 C VAL A 25 2.411 0.830 8.268 1.00 0.00 C ATOM 450 O VAL A 25 3.579 0.999 8.559 1.00 0.00 O ATOM 451 CB VAL A 25 1.563 2.168 6.341 1.00 0.00 C ATOM 452 CG1 VAL A 25 2.743 3.123 6.536 1.00 0.00 C ATOM 453 CG2 VAL A 25 1.180 2.124 4.860 1.00 0.00 C ATOM 0 H VAL A 25 -0.055 0.272 6.312 1.00 0.00 H new ATOM 0 HA VAL A 25 2.776 0.393 6.188 1.00 0.00 H new ATOM 0 HB VAL A 25 0.712 2.518 6.925 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.461 4.122 6.204 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.015 3.155 7.591 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.594 2.773 5.952 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.897 3.123 4.528 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.030 1.774 4.275 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.340 1.443 4.722 1.00 0.00 H new ATOM 463 N ARG A 26 1.499 0.692 9.191 1.00 0.00 N ATOM 464 CA ARG A 26 1.886 0.742 10.629 1.00 0.00 C ATOM 465 C ARG A 26 2.995 -0.281 10.882 1.00 0.00 C ATOM 466 O ARG A 26 4.028 0.031 11.441 1.00 0.00 O ATOM 467 CB ARG A 26 0.670 0.411 11.501 1.00 0.00 C ATOM 468 CG ARG A 26 0.928 0.873 12.943 1.00 0.00 C ATOM 469 CD ARG A 26 -0.227 0.425 13.870 1.00 0.00 C ATOM 470 NE ARG A 26 -0.646 1.560 14.756 1.00 0.00 N ATOM 471 CZ ARG A 26 0.235 2.286 15.394 1.00 0.00 C ATOM 472 NH1 ARG A 26 1.501 1.978 15.352 1.00 0.00 N ATOM 473 NH2 ARG A 26 -0.160 3.310 16.101 1.00 0.00 N ATOM 0 H ARG A 26 0.505 0.547 9.012 1.00 0.00 H new ATOM 0 HA ARG A 26 2.243 1.741 10.880 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.219 0.902 11.105 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.477 -0.662 11.481 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.871 0.459 13.301 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.025 1.958 12.972 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.074 0.088 13.272 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.091 -0.422 14.477 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.638 1.770 14.863 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.811 1.166 14.819 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.182 2.549 15.852 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.152 3.541 16.154 1.00 0.00 H new ATOM 0 HH22 ARG A 26 0.524 3.879 16.600 1.00 0.00 H new ATOM 487 N GLU A 27 2.788 -1.499 10.469 1.00 0.00 N ATOM 488 CA GLU A 27 3.827 -2.547 10.674 1.00 0.00 C ATOM 489 C GLU A 27 4.914 -2.394 9.606 1.00 0.00 C ATOM 490 O GLU A 27 5.933 -3.056 9.640 1.00 0.00 O ATOM 491 CB GLU A 27 3.184 -3.929 10.567 1.00 0.00 C ATOM 492 CG GLU A 27 2.375 -4.219 11.834 1.00 0.00 C ATOM 493 CD GLU A 27 1.328 -3.122 12.036 1.00 0.00 C ATOM 494 OE1 GLU A 27 0.338 -3.137 11.321 1.00 0.00 O ATOM 495 OE2 GLU A 27 1.531 -2.287 12.903 1.00 0.00 O ATOM 0 H GLU A 27 1.941 -1.816 9.997 1.00 0.00 H new ATOM 0 HA GLU A 27 4.273 -2.437 11.662 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.536 -3.973 9.692 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.953 -4.690 10.433 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.888 -5.190 11.752 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.038 -4.267 12.698 1.00 0.00 H new ATOM 502 N SER A 28 4.706 -1.513 8.666 1.00 0.00 N ATOM 503 CA SER A 28 5.719 -1.286 7.596 1.00 0.00 C ATOM 504 C SER A 28 5.856 -2.524 6.705 1.00 0.00 C ATOM 505 O SER A 28 6.948 -2.930 6.360 1.00 0.00 O ATOM 506 CB SER A 28 7.068 -0.970 8.239 1.00 0.00 C ATOM 507 OG SER A 28 7.783 -2.180 8.454 1.00 0.00 O ATOM 0 H SER A 28 3.869 -0.935 8.593 1.00 0.00 H new ATOM 0 HA SER A 28 5.394 -0.449 6.978 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.643 -0.304 7.596 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.919 -0.449 9.185 1.00 0.00 H new ATOM 0 HG SER A 28 7.377 -2.672 9.198 1.00 0.00 H new ATOM 513 N ARG A 29 4.762 -3.120 6.317 1.00 0.00 N ATOM 514 CA ARG A 29 4.833 -4.316 5.439 1.00 0.00 C ATOM 515 C ARG A 29 4.917 -3.846 3.980 1.00 0.00 C ATOM 516 O ARG A 29 5.582 -4.450 3.164 1.00 0.00 O ATOM 517 CB ARG A 29 3.555 -5.162 5.663 1.00 0.00 C ATOM 518 CG ARG A 29 3.880 -6.441 6.442 1.00 0.00 C ATOM 519 CD ARG A 29 4.307 -6.103 7.873 1.00 0.00 C ATOM 520 NE ARG A 29 4.710 -7.354 8.577 1.00 0.00 N ATOM 521 CZ ARG A 29 5.426 -7.291 9.668 1.00 0.00 C ATOM 522 NH1 ARG A 29 5.824 -6.135 10.126 1.00 0.00 N ATOM 523 NH2 ARG A 29 5.752 -8.388 10.296 1.00 0.00 N ATOM 0 H ARG A 29 3.819 -2.827 6.573 1.00 0.00 H new ATOM 0 HA ARG A 29 5.710 -4.922 5.669 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.816 -4.576 6.209 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.110 -5.419 4.702 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.007 -7.094 6.461 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.677 -6.988 5.938 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.137 -5.396 7.860 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.487 -5.621 8.405 1.00 0.00 H new ATOM 0 HE ARG A 29 4.426 -8.261 8.206 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.576 -5.278 9.632 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.383 -6.089 10.978 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.448 -9.292 9.935 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.311 -8.341 11.148 1.00 0.00 H new ATOM 537 N ILE A 30 4.258 -2.767 3.649 1.00 0.00 N ATOM 538 CA ILE A 30 4.315 -2.267 2.246 1.00 0.00 C ATOM 539 C ILE A 30 5.717 -1.733 1.964 1.00 0.00 C ATOM 540 O ILE A 30 6.442 -1.367 2.868 1.00 0.00 O ATOM 541 CB ILE A 30 3.296 -1.138 2.051 1.00 0.00 C ATOM 542 CG1 ILE A 30 1.962 -1.544 2.677 1.00 0.00 C ATOM 543 CG2 ILE A 30 3.093 -0.875 0.554 1.00 0.00 C ATOM 544 CD1 ILE A 30 0.922 -0.459 2.396 1.00 0.00 C ATOM 0 H ILE A 30 3.686 -2.213 4.287 1.00 0.00 H new ATOM 0 HA ILE A 30 4.081 -3.083 1.562 1.00 0.00 H new ATOM 0 HB ILE A 30 3.667 -0.232 2.530 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.630 -2.498 2.267 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.079 -1.683 3.752 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.368 -0.072 0.421 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.042 -0.585 0.103 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.724 -1.780 0.072 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.031 -0.745 2.841 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.255 0.485 2.827 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.799 -0.343 1.319 1.00 0.00 H new ATOM 556 N PHE A 31 6.106 -1.671 0.721 1.00 0.00 N ATOM 557 CA PHE A 31 7.465 -1.144 0.409 1.00 0.00 C ATOM 558 C PHE A 31 7.590 -0.862 -1.107 1.00 0.00 C ATOM 559 O PHE A 31 7.282 -1.723 -1.906 1.00 0.00 O ATOM 560 CB PHE A 31 8.511 -2.187 0.809 1.00 0.00 C ATOM 561 CG PHE A 31 9.892 -1.656 0.509 1.00 0.00 C ATOM 562 CD1 PHE A 31 10.441 -1.813 -0.769 1.00 0.00 C ATOM 563 CD2 PHE A 31 10.625 -1.007 1.510 1.00 0.00 C ATOM 564 CE1 PHE A 31 11.723 -1.322 -1.047 1.00 0.00 C ATOM 565 CE2 PHE A 31 11.906 -0.515 1.233 1.00 0.00 C ATOM 566 CZ PHE A 31 12.455 -0.673 -0.045 1.00 0.00 C ATOM 0 H PHE A 31 5.550 -1.959 -0.084 1.00 0.00 H new ATOM 0 HA PHE A 31 7.625 -0.218 0.962 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.422 -2.419 1.870 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.341 -3.116 0.264 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.876 -2.313 -1.541 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.202 -0.886 2.496 1.00 0.00 H new ATOM 0 HE1 PHE A 31 12.146 -1.444 -2.033 1.00 0.00 H new ATOM 0 HE2 PHE A 31 12.471 -0.014 2.005 1.00 0.00 H new ATOM 0 HZ PHE A 31 13.444 -0.294 -0.258 1.00 0.00 H new ATOM 576 N PRO A 32 8.055 0.309 -1.527 1.00 0.00 N ATOM 577 CA PRO A 32 8.472 1.454 -0.643 1.00 0.00 C ATOM 578 C PRO A 32 7.253 2.127 0.021 1.00 0.00 C ATOM 579 O PRO A 32 6.124 1.849 -0.329 1.00 0.00 O ATOM 580 CB PRO A 32 9.184 2.435 -1.611 1.00 0.00 C ATOM 581 CG PRO A 32 9.383 1.668 -2.884 1.00 0.00 C ATOM 582 CD PRO A 32 8.248 0.657 -2.939 1.00 0.00 C ATOM 0 HA PRO A 32 9.112 1.130 0.178 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.580 3.327 -1.780 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.137 2.769 -1.201 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.358 2.331 -3.748 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.352 1.169 -2.893 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.346 1.085 -3.377 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.511 -0.215 -3.538 1.00 0.00 H new ATOM 590 N PRO A 33 7.478 3.007 0.967 1.00 0.00 N ATOM 591 CA PRO A 33 6.375 3.724 1.675 1.00 0.00 C ATOM 592 C PRO A 33 5.857 4.933 0.868 1.00 0.00 C ATOM 593 O PRO A 33 6.567 5.481 0.048 1.00 0.00 O ATOM 594 CB PRO A 33 7.050 4.188 2.967 1.00 0.00 C ATOM 595 CG PRO A 33 8.471 4.441 2.573 1.00 0.00 C ATOM 596 CD PRO A 33 8.802 3.416 1.476 1.00 0.00 C ATOM 0 HA PRO A 33 5.499 3.094 1.833 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.580 5.090 3.360 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.983 3.428 3.746 1.00 0.00 H new ATOM 0 HG2 PRO A 33 8.597 5.459 2.205 1.00 0.00 H new ATOM 0 HG3 PRO A 33 9.138 4.326 3.427 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.415 3.856 0.689 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.357 2.567 1.876 1.00 0.00 H new ATOM 604 N PRO A 34 4.632 5.354 1.103 1.00 0.00 N ATOM 605 CA PRO A 34 4.034 6.524 0.388 1.00 0.00 C ATOM 606 C PRO A 34 4.539 7.858 0.950 1.00 0.00 C ATOM 607 O PRO A 34 5.036 7.928 2.057 1.00 0.00 O ATOM 608 CB PRO A 34 2.532 6.364 0.651 1.00 0.00 C ATOM 609 CG PRO A 34 2.463 5.707 1.991 1.00 0.00 C ATOM 610 CD PRO A 34 3.677 4.772 2.068 1.00 0.00 C ATOM 0 HA PRO A 34 4.295 6.541 -0.670 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.023 7.328 0.653 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.056 5.754 -0.117 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.490 6.448 2.790 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.533 5.149 2.104 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.094 4.741 3.074 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.412 3.749 1.801 1.00 0.00 H new ATOM 618 N VAL A 35 4.404 8.920 0.203 1.00 0.00 N ATOM 619 CA VAL A 35 4.863 10.246 0.703 1.00 0.00 C ATOM 620 C VAL A 35 3.790 10.812 1.638 1.00 0.00 C ATOM 621 O VAL A 35 2.633 10.914 1.279 1.00 0.00 O ATOM 622 CB VAL A 35 5.088 11.194 -0.488 1.00 0.00 C ATOM 623 CG1 VAL A 35 3.995 10.966 -1.532 1.00 0.00 C ATOM 624 CG2 VAL A 35 5.057 12.660 -0.022 1.00 0.00 C ATOM 0 H VAL A 35 3.996 8.926 -0.732 1.00 0.00 H new ATOM 0 HA VAL A 35 5.802 10.142 1.247 1.00 0.00 H new ATOM 0 HB VAL A 35 6.065 10.986 -0.925 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.153 11.637 -2.376 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.032 9.933 -1.877 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.020 11.166 -1.087 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.218 13.317 -0.877 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.088 12.879 0.427 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.843 12.824 0.715 1.00 0.00 H new ATOM 634 N LYS A 36 4.170 11.183 2.830 1.00 0.00 N ATOM 635 CA LYS A 36 3.193 11.743 3.789 1.00 0.00 C ATOM 636 C LYS A 36 2.890 13.190 3.402 1.00 0.00 C ATOM 637 O LYS A 36 3.411 14.120 3.984 1.00 0.00 O ATOM 638 CB LYS A 36 3.802 11.701 5.192 1.00 0.00 C ATOM 639 CG LYS A 36 4.090 10.241 5.614 1.00 0.00 C ATOM 640 CD LYS A 36 5.512 9.825 5.208 1.00 0.00 C ATOM 641 CE LYS A 36 5.849 8.475 5.842 1.00 0.00 C ATOM 642 NZ LYS A 36 7.286 8.161 5.605 1.00 0.00 N ATOM 0 H LYS A 36 5.127 11.119 3.178 1.00 0.00 H new ATOM 0 HA LYS A 36 2.270 11.163 3.773 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.725 12.280 5.212 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.120 12.164 5.905 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.971 10.139 6.693 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.364 9.574 5.149 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.587 9.758 4.123 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.229 10.580 5.531 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.643 8.502 6.912 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.220 7.694 5.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.516 7.243 6.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.468 8.119 4.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.878 8.902 6.032 1.00 0.00 H new ATOM 656 N ASP A 37 2.063 13.385 2.413 1.00 0.00 N ATOM 657 CA ASP A 37 1.738 14.772 1.976 1.00 0.00 C ATOM 658 C ASP A 37 0.980 15.507 3.091 1.00 0.00 C ATOM 659 O ASP A 37 -0.168 15.875 2.941 1.00 0.00 O ATOM 660 CB ASP A 37 0.885 14.713 0.700 1.00 0.00 C ATOM 661 CG ASP A 37 1.302 13.503 -0.138 1.00 0.00 C ATOM 662 OD1 ASP A 37 1.062 12.391 0.305 1.00 0.00 O ATOM 663 OD2 ASP A 37 1.853 13.707 -1.206 1.00 0.00 O ATOM 0 H ASP A 37 1.598 12.644 1.888 1.00 0.00 H new ATOM 0 HA ASP A 37 2.659 15.316 1.767 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.171 14.642 0.959 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.011 15.629 0.123 1.00 0.00 H new ATOM 668 N GLY A 38 1.627 15.737 4.201 1.00 0.00 N ATOM 669 CA GLY A 38 0.971 16.461 5.326 1.00 0.00 C ATOM 670 C GLY A 38 -0.187 15.636 5.892 1.00 0.00 C ATOM 671 O GLY A 38 -0.230 15.341 7.069 1.00 0.00 O ATOM 0 H GLY A 38 2.590 15.452 4.378 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.700 16.662 6.111 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.602 17.426 4.979 1.00 0.00 H new ATOM 675 N ARG A 39 -1.137 15.279 5.064 1.00 0.00 N ATOM 676 CA ARG A 39 -2.317 14.487 5.548 1.00 0.00 C ATOM 677 C ARG A 39 -2.604 13.329 4.588 1.00 0.00 C ATOM 678 O ARG A 39 -3.065 12.280 4.991 1.00 0.00 O ATOM 679 CB ARG A 39 -3.551 15.396 5.597 1.00 0.00 C ATOM 680 CG ARG A 39 -3.340 16.535 6.606 1.00 0.00 C ATOM 681 CD ARG A 39 -3.525 16.033 8.049 1.00 0.00 C ATOM 682 NE ARG A 39 -2.264 15.404 8.529 1.00 0.00 N ATOM 683 CZ ARG A 39 -2.091 15.190 9.805 1.00 0.00 C ATOM 684 NH1 ARG A 39 -3.021 15.531 10.655 1.00 0.00 N ATOM 685 NH2 ARG A 39 -0.987 14.637 10.231 1.00 0.00 N ATOM 0 H ARG A 39 -1.149 15.502 4.069 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.094 14.093 6.540 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.745 15.810 4.607 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.429 14.813 5.876 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.339 16.951 6.487 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.046 17.341 6.404 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.799 16.863 8.700 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.341 15.312 8.091 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.538 15.141 7.863 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.882 15.964 10.322 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.887 15.364 11.652 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.260 14.372 9.567 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.852 14.470 11.228 1.00 0.00 H new ATOM 699 N GLU A 40 -2.353 13.512 3.320 1.00 0.00 N ATOM 700 CA GLU A 40 -2.634 12.421 2.338 1.00 0.00 C ATOM 701 C GLU A 40 -1.434 11.480 2.231 1.00 0.00 C ATOM 702 O GLU A 40 -0.432 11.640 2.899 1.00 0.00 O ATOM 703 CB GLU A 40 -2.932 13.039 0.955 1.00 0.00 C ATOM 704 CG GLU A 40 -4.434 13.278 0.801 1.00 0.00 C ATOM 705 CD GLU A 40 -4.944 14.130 1.964 1.00 0.00 C ATOM 706 OE1 GLU A 40 -4.245 15.056 2.344 1.00 0.00 O ATOM 707 OE2 GLU A 40 -6.023 13.843 2.456 1.00 0.00 O ATOM 0 H GLU A 40 -1.966 14.367 2.920 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.498 11.851 2.680 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.393 13.980 0.844 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.579 12.374 0.167 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.637 13.779 -0.145 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.963 12.325 0.777 1.00 0.00 H new ATOM 714 N TYR A 41 -1.547 10.494 1.384 1.00 0.00 N ATOM 715 CA TYR A 41 -0.441 9.516 1.197 1.00 0.00 C ATOM 716 C TYR A 41 -0.470 9.015 -0.245 1.00 0.00 C ATOM 717 O TYR A 41 -1.339 8.256 -0.630 1.00 0.00 O ATOM 718 CB TYR A 41 -0.641 8.343 2.159 1.00 0.00 C ATOM 719 CG TYR A 41 -0.722 8.872 3.568 1.00 0.00 C ATOM 720 CD1 TYR A 41 0.453 9.166 4.269 1.00 0.00 C ATOM 721 CD2 TYR A 41 -1.968 9.080 4.172 1.00 0.00 C ATOM 722 CE1 TYR A 41 0.383 9.667 5.574 1.00 0.00 C ATOM 723 CE2 TYR A 41 -2.038 9.582 5.477 1.00 0.00 C ATOM 724 CZ TYR A 41 -0.863 9.875 6.177 1.00 0.00 C ATOM 725 OH TYR A 41 -0.931 10.371 7.464 1.00 0.00 O ATOM 0 H TYR A 41 -2.370 10.323 0.806 1.00 0.00 H new ATOM 0 HA TYR A 41 0.520 9.987 1.402 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.553 7.801 1.907 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.185 7.637 2.069 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.414 9.006 3.803 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.875 8.853 3.631 1.00 0.00 H new ATOM 0 HE1 TYR A 41 1.290 9.893 6.115 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.999 9.743 5.943 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.870 10.457 7.732 1.00 0.00 H new ATOM 735 N LEU A 42 0.467 9.435 -1.052 1.00 0.00 N ATOM 736 CA LEU A 42 0.481 8.982 -2.476 1.00 0.00 C ATOM 737 C LEU A 42 1.264 7.675 -2.586 1.00 0.00 C ATOM 738 O LEU A 42 2.378 7.563 -2.114 1.00 0.00 O ATOM 739 CB LEU A 42 1.135 10.051 -3.358 1.00 0.00 C ATOM 740 CG LEU A 42 0.646 11.436 -2.935 1.00 0.00 C ATOM 741 CD1 LEU A 42 1.243 12.494 -3.864 1.00 0.00 C ATOM 742 CD2 LEU A 42 -0.882 11.487 -3.021 1.00 0.00 C ATOM 0 H LEU A 42 1.221 10.070 -0.790 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.543 8.822 -2.812 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.220 9.995 -3.270 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.890 9.872 -4.405 1.00 0.00 H new ATOM 0 HG LEU A 42 0.959 11.633 -1.910 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.894 13.482 -3.562 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.331 12.459 -3.804 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.930 12.296 -4.889 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.231 12.475 -2.719 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.196 11.289 -4.046 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.309 10.734 -2.359 1.00 0.00 H new ATOM 754 N PHE A 43 0.683 6.685 -3.208 1.00 0.00 N ATOM 755 CA PHE A 43 1.378 5.373 -3.360 1.00 0.00 C ATOM 756 C PHE A 43 2.059 5.321 -4.730 1.00 0.00 C ATOM 757 O PHE A 43 1.420 5.142 -5.747 1.00 0.00 O ATOM 758 CB PHE A 43 0.337 4.249 -3.244 1.00 0.00 C ATOM 759 CG PHE A 43 0.076 3.949 -1.783 1.00 0.00 C ATOM 760 CD1 PHE A 43 -0.765 4.782 -1.031 1.00 0.00 C ATOM 761 CD2 PHE A 43 0.691 2.846 -1.179 1.00 0.00 C ATOM 762 CE1 PHE A 43 -0.986 4.509 0.323 1.00 0.00 C ATOM 763 CE2 PHE A 43 0.463 2.573 0.175 1.00 0.00 C ATOM 764 CZ PHE A 43 -0.375 3.405 0.926 1.00 0.00 C ATOM 0 H PHE A 43 -0.249 6.728 -3.620 1.00 0.00 H new ATOM 0 HA PHE A 43 2.133 5.250 -2.584 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.589 4.545 -3.736 1.00 0.00 H new ATOM 0 HB3 PHE A 43 0.696 3.353 -3.751 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.241 5.632 -1.496 1.00 0.00 H new ATOM 0 HD2 PHE A 43 1.341 2.206 -1.757 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.630 5.152 0.904 1.00 0.00 H new ATOM 0 HE2 PHE A 43 0.934 1.720 0.640 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.550 3.195 1.971 1.00 0.00 H new ATOM 774 N HIS A 44 3.353 5.479 -4.762 1.00 0.00 N ATOM 775 CA HIS A 44 4.079 5.441 -6.063 1.00 0.00 C ATOM 776 C HIS A 44 3.712 4.163 -6.818 1.00 0.00 C ATOM 777 O HIS A 44 3.243 3.201 -6.241 1.00 0.00 O ATOM 778 CB HIS A 44 5.587 5.463 -5.807 1.00 0.00 C ATOM 779 CG HIS A 44 6.311 5.631 -7.114 1.00 0.00 C ATOM 780 ND1 HIS A 44 7.378 4.823 -7.477 1.00 0.00 N ATOM 781 CD2 HIS A 44 6.132 6.506 -8.157 1.00 0.00 C ATOM 782 CE1 HIS A 44 7.796 5.225 -8.691 1.00 0.00 C ATOM 783 NE2 HIS A 44 7.070 6.249 -9.151 1.00 0.00 N ATOM 0 H HIS A 44 3.940 5.633 -3.942 1.00 0.00 H new ATOM 0 HA HIS A 44 3.797 6.309 -6.659 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.841 6.279 -5.130 1.00 0.00 H new ATOM 0 HB3 HIS A 44 5.899 4.538 -5.322 1.00 0.00 H new ATOM 0 HD2 HIS A 44 5.377 7.277 -8.199 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.618 4.775 -9.228 1.00 0.00 H new ATOM 0 HE2 HIS A 44 7.180 6.737 -10.040 1.00 0.00 H new ATOM 791 N GLU A 45 3.925 4.145 -8.104 1.00 0.00 N ATOM 792 CA GLU A 45 3.593 2.930 -8.900 1.00 0.00 C ATOM 793 C GLU A 45 4.627 1.839 -8.618 1.00 0.00 C ATOM 794 O GLU A 45 4.918 1.016 -9.464 1.00 0.00 O ATOM 795 CB GLU A 45 3.614 3.277 -10.389 1.00 0.00 C ATOM 796 CG GLU A 45 4.910 4.017 -10.721 1.00 0.00 C ATOM 797 CD GLU A 45 5.058 4.127 -12.240 1.00 0.00 C ATOM 798 OE1 GLU A 45 4.044 4.276 -12.904 1.00 0.00 O ATOM 799 OE2 GLU A 45 6.180 4.060 -12.714 1.00 0.00 O ATOM 0 H GLU A 45 4.315 4.920 -8.639 1.00 0.00 H new ATOM 0 HA GLU A 45 2.601 2.572 -8.623 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.538 2.368 -10.986 1.00 0.00 H new ATOM 0 HB3 GLU A 45 2.754 3.897 -10.641 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.899 5.011 -10.273 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.763 3.486 -10.299 1.00 0.00 H new ATOM 806 N SER A 46 5.186 1.827 -7.434 1.00 0.00 N ATOM 807 CA SER A 46 6.209 0.794 -7.079 1.00 0.00 C ATOM 808 C SER A 46 5.899 0.228 -5.691 1.00 0.00 C ATOM 809 O SER A 46 6.646 -0.568 -5.155 1.00 0.00 O ATOM 810 CB SER A 46 7.595 1.439 -7.066 1.00 0.00 C ATOM 811 OG SER A 46 7.779 2.133 -5.839 1.00 0.00 O ATOM 0 H SER A 46 4.976 2.494 -6.691 1.00 0.00 H new ATOM 0 HA SER A 46 6.187 -0.011 -7.814 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.365 0.676 -7.185 1.00 0.00 H new ATOM 0 HB3 SER A 46 7.696 2.127 -7.905 1.00 0.00 H new ATOM 0 HG SER A 46 7.728 3.099 -5.998 1.00 0.00 H new ATOM 817 N ALA A 47 4.799 0.623 -5.107 1.00 0.00 N ATOM 818 CA ALA A 47 4.443 0.098 -3.759 1.00 0.00 C ATOM 819 C ALA A 47 3.774 -1.265 -3.917 1.00 0.00 C ATOM 820 O ALA A 47 3.147 -1.549 -4.917 1.00 0.00 O ATOM 821 CB ALA A 47 3.481 1.069 -3.066 1.00 0.00 C ATOM 0 H ALA A 47 4.133 1.285 -5.505 1.00 0.00 H new ATOM 0 HA ALA A 47 5.344 -0.003 -3.153 1.00 0.00 H new ATOM 0 HB1 ALA A 47 3.222 0.683 -2.080 1.00 0.00 H new ATOM 0 HB2 ALA A 47 3.960 2.042 -2.960 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.576 1.173 -3.664 1.00 0.00 H new ATOM 827 N VAL A 48 3.900 -2.109 -2.933 1.00 0.00 N ATOM 828 CA VAL A 48 3.273 -3.458 -3.013 1.00 0.00 C ATOM 829 C VAL A 48 2.967 -3.943 -1.597 1.00 0.00 C ATOM 830 O VAL A 48 3.679 -3.632 -0.664 1.00 0.00 O ATOM 831 CB VAL A 48 4.246 -4.435 -3.672 1.00 0.00 C ATOM 832 CG1 VAL A 48 4.530 -3.994 -5.109 1.00 0.00 C ATOM 833 CG2 VAL A 48 5.550 -4.452 -2.874 1.00 0.00 C ATOM 0 H VAL A 48 4.413 -1.922 -2.071 1.00 0.00 H new ATOM 0 HA VAL A 48 2.356 -3.403 -3.600 1.00 0.00 H new ATOM 0 HB VAL A 48 3.808 -5.433 -3.687 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.224 -4.694 -5.574 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.599 -3.977 -5.675 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.970 -2.997 -5.103 1.00 0.00 H new ATOM 0 HG21 VAL A 48 6.251 -5.147 -3.337 1.00 0.00 H new ATOM 0 HG22 VAL A 48 5.984 -3.452 -2.864 1.00 0.00 H new ATOM 0 HG23 VAL A 48 5.347 -4.769 -1.851 1.00 0.00 H new ATOM 843 N LYS A 49 1.920 -4.703 -1.426 1.00 0.00 N ATOM 844 CA LYS A 49 1.583 -5.201 -0.062 1.00 0.00 C ATOM 845 C LYS A 49 2.495 -6.376 0.284 1.00 0.00 C ATOM 846 O LYS A 49 3.013 -7.051 -0.583 1.00 0.00 O ATOM 847 CB LYS A 49 0.111 -5.647 -0.016 1.00 0.00 C ATOM 848 CG LYS A 49 -0.192 -6.676 -1.135 1.00 0.00 C ATOM 849 CD LYS A 49 -0.115 -8.111 -0.590 1.00 0.00 C ATOM 850 CE LYS A 49 -0.546 -9.093 -1.679 1.00 0.00 C ATOM 851 NZ LYS A 49 -2.014 -8.970 -1.908 1.00 0.00 N ATOM 0 H LYS A 49 1.286 -5.000 -2.168 1.00 0.00 H new ATOM 0 HA LYS A 49 1.730 -4.401 0.664 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.109 -6.087 0.957 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.539 -4.780 -0.129 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.184 -6.491 -1.547 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.520 -6.553 -1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.901 -8.334 -0.266 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.758 -8.215 0.284 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -0.005 -8.888 -2.603 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -0.298 -10.112 -1.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -2.363 -9.823 -2.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -2.500 -8.864 -0.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -2.204 -8.136 -2.500 1.00 0.00 H new ATOM 865 N VAL A 50 2.708 -6.620 1.551 1.00 0.00 N ATOM 866 CA VAL A 50 3.600 -7.745 1.963 1.00 0.00 C ATOM 867 C VAL A 50 3.069 -8.357 3.263 1.00 0.00 C ATOM 868 O VAL A 50 2.275 -7.758 3.960 1.00 0.00 O ATOM 869 CB VAL A 50 5.026 -7.217 2.186 1.00 0.00 C ATOM 870 CG1 VAL A 50 6.022 -8.377 2.117 1.00 0.00 C ATOM 871 CG2 VAL A 50 5.373 -6.188 1.103 1.00 0.00 C ATOM 0 H VAL A 50 2.302 -6.087 2.320 1.00 0.00 H new ATOM 0 HA VAL A 50 3.617 -8.504 1.181 1.00 0.00 H new ATOM 0 HB VAL A 50 5.082 -6.746 3.167 1.00 0.00 H new ATOM 0 HG11 VAL A 50 7.032 -7.999 2.275 1.00 0.00 H new ATOM 0 HG12 VAL A 50 5.783 -9.108 2.889 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.961 -8.851 1.137 1.00 0.00 H new ATOM 0 HG21 VAL A 50 6.385 -5.816 1.265 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.312 -6.658 0.121 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.669 -5.357 1.152 1.00 0.00 H new