USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 281 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 29 THR OG1 : rot 115:sc= 1.22 USER MOD Set 1.2: A 31 THR OG1 : rot -2:sc= 1.61 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -10:sc= -0.145 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0547 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -59:sc= 0.383 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.425) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.896 K(o=-0.9,f=-7.2!) USER MOD Single : A 27 HIS : no HD1:sc= -0.073 X(o=-0.073,f=-0.18) USER MOD Single : A 30 GLN : amide:sc=-0.00661 K(o=-0.0066,f=-1.5) USER MOD Single : A 32 THR OG1 : rot 39:sc= 0.654 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0261 USER MOD Single : A 36 HIS : no HD1:sc= -0.718 K(o=-0.72,f=-1.7) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.175 -2.529 -12.235 1.00 0.00 N ATOM 2 CA GLY A 1 -8.586 -3.096 -13.434 1.00 0.00 C ATOM 3 C GLY A 1 -7.216 -3.692 -13.181 1.00 0.00 C ATOM 4 O GLY A 1 -6.345 -3.039 -12.606 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.110 -2.135 -12.461 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.277 -3.271 -11.514 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.560 -1.774 -11.870 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.247 -3.867 -13.830 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.507 -2.322 -14.197 1.00 0.00 H new ATOM 8 N SER A 2 -7.024 -4.935 -13.610 1.00 0.00 N ATOM 9 CA SER A 2 -5.751 -5.621 -13.422 1.00 0.00 C ATOM 10 C SER A 2 -5.181 -5.338 -12.035 1.00 0.00 C ATOM 11 O SER A 2 -3.969 -5.205 -11.865 1.00 0.00 O ATOM 12 CB SER A 2 -4.750 -5.187 -14.495 1.00 0.00 C ATOM 13 OG SER A 2 -4.311 -3.858 -14.275 1.00 0.00 O ATOM 0 H SER A 2 -7.734 -5.488 -14.090 1.00 0.00 H new ATOM 0 HA SER A 2 -5.927 -6.693 -13.512 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.894 -5.861 -14.492 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.212 -5.263 -15.479 1.00 0.00 H new ATOM 0 HG SER A 2 -4.856 -3.445 -13.573 1.00 0.00 H new ATOM 19 N SER A 3 -6.065 -5.247 -11.046 1.00 0.00 N ATOM 20 CA SER A 3 -5.652 -4.976 -9.674 1.00 0.00 C ATOM 21 C SER A 3 -5.312 -6.271 -8.944 1.00 0.00 C ATOM 22 O SER A 3 -6.183 -7.101 -8.689 1.00 0.00 O ATOM 23 CB SER A 3 -6.758 -4.230 -8.925 1.00 0.00 C ATOM 24 OG SER A 3 -6.331 -3.856 -7.626 1.00 0.00 O ATOM 0 H SER A 3 -7.072 -5.357 -11.170 1.00 0.00 H new ATOM 0 HA SER A 3 -4.759 -4.352 -9.705 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.046 -3.341 -9.486 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.643 -4.862 -8.852 1.00 0.00 H new ATOM 0 HG SER A 3 -7.055 -3.379 -7.168 1.00 0.00 H new ATOM 30 N GLY A 4 -4.035 -6.436 -8.609 1.00 0.00 N ATOM 31 CA GLY A 4 -3.600 -7.632 -7.911 1.00 0.00 C ATOM 32 C GLY A 4 -2.395 -8.279 -8.565 1.00 0.00 C ATOM 33 O GLY A 4 -1.307 -8.304 -7.989 1.00 0.00 O ATOM 0 H GLY A 4 -3.295 -5.763 -8.809 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.357 -7.379 -6.879 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.421 -8.349 -7.879 1.00 0.00 H new ATOM 37 N SER A 5 -2.589 -8.805 -9.770 1.00 0.00 N ATOM 38 CA SER A 5 -1.511 -9.460 -10.500 1.00 0.00 C ATOM 39 C SER A 5 -0.329 -8.513 -10.689 1.00 0.00 C ATOM 40 O SER A 5 0.822 -8.888 -10.464 1.00 0.00 O ATOM 41 CB SER A 5 -2.010 -9.947 -11.862 1.00 0.00 C ATOM 42 OG SER A 5 -2.423 -8.860 -12.672 1.00 0.00 O ATOM 0 H SER A 5 -3.483 -8.790 -10.261 1.00 0.00 H new ATOM 0 HA SER A 5 -1.179 -10.317 -9.915 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.218 -10.500 -12.367 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.842 -10.637 -11.722 1.00 0.00 H new ATOM 0 HG SER A 5 -2.736 -9.197 -13.537 1.00 0.00 H new ATOM 48 N SER A 6 -0.622 -7.285 -11.102 1.00 0.00 N ATOM 49 CA SER A 6 0.415 -6.285 -11.325 1.00 0.00 C ATOM 50 C SER A 6 0.134 -5.021 -10.517 1.00 0.00 C ATOM 51 O SER A 6 -0.776 -4.256 -10.835 1.00 0.00 O ATOM 52 CB SER A 6 0.511 -5.941 -12.812 1.00 0.00 C ATOM 53 OG SER A 6 1.519 -4.973 -13.048 1.00 0.00 O ATOM 0 H SER A 6 -1.570 -6.958 -11.289 1.00 0.00 H new ATOM 0 HA SER A 6 1.365 -6.704 -10.994 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.728 -6.843 -13.384 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.449 -5.564 -13.164 1.00 0.00 H new ATOM 0 HG SER A 6 1.561 -4.772 -14.006 1.00 0.00 H new ATOM 59 N GLY A 7 0.923 -4.809 -9.468 1.00 0.00 N ATOM 60 CA GLY A 7 0.744 -3.638 -8.629 1.00 0.00 C ATOM 61 C GLY A 7 1.486 -2.427 -9.159 1.00 0.00 C ATOM 62 O GLY A 7 1.323 -2.048 -10.319 1.00 0.00 O ATOM 0 H GLY A 7 1.683 -5.427 -9.184 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.319 -3.406 -8.556 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.092 -3.861 -7.620 1.00 0.00 H new ATOM 66 N LEU A 8 2.303 -1.817 -8.307 1.00 0.00 N ATOM 67 CA LEU A 8 3.073 -0.640 -8.695 1.00 0.00 C ATOM 68 C LEU A 8 4.447 -1.038 -9.223 1.00 0.00 C ATOM 69 O LEU A 8 4.989 -2.090 -8.883 1.00 0.00 O ATOM 70 CB LEU A 8 3.227 0.308 -7.504 1.00 0.00 C ATOM 71 CG LEU A 8 1.982 1.106 -7.116 1.00 0.00 C ATOM 72 CD1 LEU A 8 2.265 1.982 -5.906 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.504 1.951 -8.288 1.00 0.00 C ATOM 0 H LEU A 8 2.449 -2.118 -7.343 1.00 0.00 H new ATOM 0 HA LEU A 8 2.532 -0.129 -9.491 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.544 -0.275 -6.640 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.030 1.011 -7.726 1.00 0.00 H new ATOM 0 HG LEU A 8 1.191 0.404 -6.853 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.367 2.542 -5.645 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.560 1.355 -5.064 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.071 2.677 -6.141 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.617 2.512 -7.994 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.292 2.645 -8.582 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.260 1.302 -9.129 1.00 0.00 H new ATOM 85 N PRO A 9 5.026 -0.178 -10.074 1.00 0.00 N ATOM 86 CA PRO A 9 6.346 -0.417 -10.666 1.00 0.00 C ATOM 87 C PRO A 9 7.469 -0.310 -9.640 1.00 0.00 C ATOM 88 O PRO A 9 7.270 0.202 -8.538 1.00 0.00 O ATOM 89 CB PRO A 9 6.471 0.693 -11.713 1.00 0.00 C ATOM 90 CG PRO A 9 5.579 1.780 -11.221 1.00 0.00 C ATOM 91 CD PRO A 9 4.437 1.095 -10.523 1.00 0.00 C ATOM 0 HA PRO A 9 6.432 -1.422 -11.078 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.501 1.037 -11.804 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.163 0.344 -12.699 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.112 2.443 -10.539 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.220 2.394 -12.047 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.067 1.685 -9.684 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.594 0.933 -11.195 1.00 0.00 H new ATOM 99 N TYR A 10 8.649 -0.796 -10.009 1.00 0.00 N ATOM 100 CA TYR A 10 9.803 -0.757 -9.119 1.00 0.00 C ATOM 101 C TYR A 10 10.180 0.681 -8.779 1.00 0.00 C ATOM 102 O TYR A 10 10.440 1.494 -9.665 1.00 0.00 O ATOM 103 CB TYR A 10 10.994 -1.469 -9.764 1.00 0.00 C ATOM 104 CG TYR A 10 12.335 -0.958 -9.287 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.743 -1.143 -7.972 1.00 0.00 C ATOM 106 CD2 TYR A 10 13.193 -0.290 -10.152 1.00 0.00 C ATOM 107 CE1 TYR A 10 13.967 -0.678 -7.532 1.00 0.00 C ATOM 108 CE2 TYR A 10 14.420 0.177 -9.721 1.00 0.00 C ATOM 109 CZ TYR A 10 14.802 -0.019 -8.410 1.00 0.00 C ATOM 110 OH TYR A 10 16.022 0.447 -7.977 1.00 0.00 O ATOM 0 H TYR A 10 8.831 -1.221 -10.918 1.00 0.00 H new ATOM 0 HA TYR A 10 9.536 -1.271 -8.196 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.926 -2.536 -9.554 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.934 -1.352 -10.846 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.092 -1.659 -7.282 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.896 -0.133 -11.178 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.269 -0.830 -6.506 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.076 0.693 -10.407 1.00 0.00 H new ATOM 0 HH TYR A 10 16.487 0.886 -8.720 1.00 0.00 H new ATOM 120 N GLY A 11 10.209 0.988 -7.485 1.00 0.00 N ATOM 121 CA GLY A 11 10.555 2.328 -7.048 1.00 0.00 C ATOM 122 C GLY A 11 9.378 3.060 -6.435 1.00 0.00 C ATOM 123 O GLY A 11 9.546 3.850 -5.506 1.00 0.00 O ATOM 0 H GLY A 11 9.999 0.333 -6.732 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.363 2.272 -6.319 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.931 2.898 -7.898 1.00 0.00 H new ATOM 127 N TRP A 12 8.185 2.800 -6.957 1.00 0.00 N ATOM 128 CA TRP A 12 6.975 3.443 -6.457 1.00 0.00 C ATOM 129 C TRP A 12 6.319 2.596 -5.372 1.00 0.00 C ATOM 130 O TRP A 12 6.517 1.383 -5.314 1.00 0.00 O ATOM 131 CB TRP A 12 5.989 3.682 -7.601 1.00 0.00 C ATOM 132 CG TRP A 12 6.426 4.760 -8.546 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.194 4.607 -9.665 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.123 6.156 -8.453 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.387 5.824 -10.274 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.739 6.790 -9.550 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.390 6.932 -7.552 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.643 8.162 -9.767 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.296 8.294 -7.768 1.00 0.00 C ATOM 140 CH2 TRP A 12 5.919 8.898 -8.868 1.00 0.00 C ATOM 0 H TRP A 12 8.029 2.149 -7.726 1.00 0.00 H new ATOM 0 HA TRP A 12 7.256 4.403 -6.023 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.856 2.754 -8.157 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.017 3.946 -7.184 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.591 3.667 -10.019 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.925 5.982 -11.126 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.905 6.476 -6.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.123 8.629 -10.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.733 8.903 -7.077 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.826 9.965 -9.009 1.00 0.00 H new ATOM 151 N GLU A 13 5.536 3.244 -4.514 1.00 0.00 N ATOM 152 CA GLU A 13 4.851 2.548 -3.431 1.00 0.00 C ATOM 153 C GLU A 13 3.630 3.336 -2.965 1.00 0.00 C ATOM 154 O GLU A 13 3.730 4.518 -2.637 1.00 0.00 O ATOM 155 CB GLU A 13 5.805 2.322 -2.256 1.00 0.00 C ATOM 156 CG GLU A 13 5.171 1.582 -1.091 1.00 0.00 C ATOM 157 CD GLU A 13 5.292 0.076 -1.221 1.00 0.00 C ATOM 158 OE1 GLU A 13 6.422 -0.411 -1.440 1.00 0.00 O ATOM 159 OE2 GLU A 13 4.259 -0.616 -1.104 1.00 0.00 O ATOM 0 H GLU A 13 5.361 4.248 -4.548 1.00 0.00 H new ATOM 0 HA GLU A 13 4.516 1.582 -3.808 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.671 1.759 -2.605 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.172 3.287 -1.906 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.643 1.902 -0.162 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.118 1.854 -1.023 1.00 0.00 H new ATOM 166 N GLU A 14 2.479 2.672 -2.939 1.00 0.00 N ATOM 167 CA GLU A 14 1.239 3.310 -2.514 1.00 0.00 C ATOM 168 C GLU A 14 1.207 3.483 -0.998 1.00 0.00 C ATOM 169 O GLU A 14 1.168 2.504 -0.253 1.00 0.00 O ATOM 170 CB GLU A 14 0.033 2.486 -2.970 1.00 0.00 C ATOM 171 CG GLU A 14 -0.487 2.877 -4.344 1.00 0.00 C ATOM 172 CD GLU A 14 -1.978 2.645 -4.491 1.00 0.00 C ATOM 173 OE1 GLU A 14 -2.547 1.901 -3.665 1.00 0.00 O ATOM 174 OE2 GLU A 14 -2.576 3.208 -5.432 1.00 0.00 O ATOM 0 H GLU A 14 2.379 1.693 -3.207 1.00 0.00 H new ATOM 0 HA GLU A 14 1.192 4.296 -2.976 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.308 1.431 -2.981 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.770 2.599 -2.241 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.267 3.929 -4.526 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.043 2.304 -5.105 1.00 0.00 H new ATOM 181 N ALA A 15 1.224 4.734 -0.550 1.00 0.00 N ATOM 182 CA ALA A 15 1.196 5.035 0.875 1.00 0.00 C ATOM 183 C ALA A 15 -0.015 5.891 1.231 1.00 0.00 C ATOM 184 O ALA A 15 -0.334 6.853 0.533 1.00 0.00 O ATOM 185 CB ALA A 15 2.481 5.735 1.292 1.00 0.00 C ATOM 0 H ALA A 15 1.257 5.555 -1.154 1.00 0.00 H new ATOM 0 HA ALA A 15 1.115 4.094 1.419 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.446 5.954 2.359 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.333 5.088 1.082 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.586 6.665 0.734 1.00 0.00 H new ATOM 191 N TYR A 16 -0.685 5.535 2.322 1.00 0.00 N ATOM 192 CA TYR A 16 -1.863 6.269 2.768 1.00 0.00 C ATOM 193 C TYR A 16 -1.543 7.118 3.995 1.00 0.00 C ATOM 194 O TYR A 16 -0.578 6.855 4.713 1.00 0.00 O ATOM 195 CB TYR A 16 -3.003 5.301 3.088 1.00 0.00 C ATOM 196 CG TYR A 16 -3.347 4.372 1.945 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.436 3.426 1.494 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.585 4.442 1.317 1.00 0.00 C ATOM 199 CE1 TYR A 16 -2.746 2.576 0.450 1.00 0.00 C ATOM 200 CE2 TYR A 16 -4.904 3.596 0.273 1.00 0.00 C ATOM 201 CZ TYR A 16 -3.982 2.665 -0.157 1.00 0.00 C ATOM 202 OH TYR A 16 -4.295 1.820 -1.197 1.00 0.00 O ATOM 0 H TYR A 16 -0.432 4.743 2.913 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.174 6.931 1.960 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.729 4.706 3.959 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.890 5.874 3.359 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.468 3.353 1.968 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.309 5.170 1.651 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.025 1.846 0.111 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.871 3.663 -0.204 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.654 1.949 -1.927 1.00 0.00 H new ATOM 212 N THR A 17 -2.361 8.140 4.230 1.00 0.00 N ATOM 213 CA THR A 17 -2.167 9.028 5.368 1.00 0.00 C ATOM 214 C THR A 17 -3.052 8.622 6.541 1.00 0.00 C ATOM 215 O THR A 17 -4.000 7.854 6.378 1.00 0.00 O ATOM 216 CB THR A 17 -2.468 10.492 4.996 1.00 0.00 C ATOM 217 OG1 THR A 17 -3.868 10.654 4.738 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.670 10.915 3.771 1.00 0.00 C ATOM 0 H THR A 17 -3.164 8.372 3.646 1.00 0.00 H new ATOM 0 HA THR A 17 -1.120 8.942 5.660 1.00 0.00 H new ATOM 0 HB THR A 17 -2.177 11.124 5.835 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.052 11.588 4.504 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.899 11.952 3.528 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.605 10.818 3.980 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.934 10.278 2.927 1.00 0.00 H new ATOM 226 N ALA A 18 -2.736 9.141 7.722 1.00 0.00 N ATOM 227 CA ALA A 18 -3.505 8.834 8.922 1.00 0.00 C ATOM 228 C ALA A 18 -4.999 9.020 8.679 1.00 0.00 C ATOM 229 O ALA A 18 -5.828 8.422 9.365 1.00 0.00 O ATOM 230 CB ALA A 18 -3.045 9.705 10.082 1.00 0.00 C ATOM 0 H ALA A 18 -1.953 9.776 7.874 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.332 7.788 9.176 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.628 9.465 10.971 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.989 9.520 10.280 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.188 10.755 9.827 1.00 0.00 H new ATOM 236 N ASP A 19 -5.335 9.852 7.700 1.00 0.00 N ATOM 237 CA ASP A 19 -6.730 10.116 7.366 1.00 0.00 C ATOM 238 C ASP A 19 -7.326 8.962 6.566 1.00 0.00 C ATOM 239 O ASP A 19 -8.421 8.487 6.864 1.00 0.00 O ATOM 240 CB ASP A 19 -6.849 11.418 6.573 1.00 0.00 C ATOM 241 CG ASP A 19 -6.973 12.634 7.470 1.00 0.00 C ATOM 242 OD1 ASP A 19 -6.054 12.867 8.283 1.00 0.00 O ATOM 243 OD2 ASP A 19 -7.989 13.352 7.360 1.00 0.00 O ATOM 0 H ASP A 19 -4.661 10.355 7.124 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.288 10.214 8.297 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -5.974 11.531 5.932 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -7.719 11.363 5.918 1.00 0.00 H new ATOM 248 N GLY A 20 -6.596 8.516 5.548 1.00 0.00 N ATOM 249 CA GLY A 20 -7.069 7.422 4.720 1.00 0.00 C ATOM 250 C GLY A 20 -6.730 7.615 3.255 1.00 0.00 C ATOM 251 O GLY A 20 -6.705 6.655 2.485 1.00 0.00 O ATOM 0 H GLY A 20 -5.686 8.893 5.282 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.630 6.488 5.071 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.149 7.328 4.830 1.00 0.00 H new ATOM 255 N ILE A 21 -6.471 8.860 2.869 1.00 0.00 N ATOM 256 CA ILE A 21 -6.133 9.175 1.486 1.00 0.00 C ATOM 257 C ILE A 21 -4.985 8.305 0.989 1.00 0.00 C ATOM 258 O ILE A 21 -4.239 7.729 1.781 1.00 0.00 O ATOM 259 CB ILE A 21 -5.746 10.657 1.325 1.00 0.00 C ATOM 260 CG1 ILE A 21 -6.906 11.559 1.755 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.347 10.947 -0.114 1.00 0.00 C ATOM 262 CD1 ILE A 21 -8.043 11.597 0.758 1.00 0.00 C ATOM 0 H ILE A 21 -6.489 9.666 3.494 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.023 8.973 0.890 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.891 10.866 1.967 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.287 11.214 2.716 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.532 12.572 1.906 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.076 11.998 -0.212 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.494 10.326 -0.387 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.184 10.725 -0.776 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.829 12.255 1.128 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.676 11.971 -0.198 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.444 10.592 0.625 1.00 0.00 H new ATOM 274 N LYS A 22 -4.846 8.214 -0.330 1.00 0.00 N ATOM 275 CA LYS A 22 -3.786 7.416 -0.935 1.00 0.00 C ATOM 276 C LYS A 22 -2.909 8.275 -1.841 1.00 0.00 C ATOM 277 O LYS A 22 -3.412 9.048 -2.657 1.00 0.00 O ATOM 278 CB LYS A 22 -4.385 6.258 -1.736 1.00 0.00 C ATOM 279 CG LYS A 22 -3.378 5.547 -2.624 1.00 0.00 C ATOM 280 CD LYS A 22 -3.323 6.166 -4.011 1.00 0.00 C ATOM 281 CE LYS A 22 -4.548 5.798 -4.834 1.00 0.00 C ATOM 282 NZ LYS A 22 -4.883 6.852 -5.831 1.00 0.00 N ATOM 0 H LYS A 22 -5.455 8.683 -1.000 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.166 7.013 -0.134 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.821 5.536 -1.045 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.198 6.638 -2.355 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.391 5.593 -2.165 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.643 4.493 -2.705 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.254 7.250 -3.924 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.423 5.829 -4.526 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.369 4.854 -5.349 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.398 5.643 -4.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.892 6.789 -6.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.683 7.789 -5.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.309 6.715 -6.687 1.00 0.00 H new ATOM 296 N TYR A 23 -1.597 8.133 -1.693 1.00 0.00 N ATOM 297 CA TYR A 23 -0.650 8.897 -2.497 1.00 0.00 C ATOM 298 C TYR A 23 0.488 8.007 -2.989 1.00 0.00 C ATOM 299 O TYR A 23 0.785 6.972 -2.393 1.00 0.00 O ATOM 300 CB TYR A 23 -0.085 10.064 -1.686 1.00 0.00 C ATOM 301 CG TYR A 23 0.704 9.632 -0.471 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.069 9.363 0.735 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.086 9.495 -0.529 1.00 0.00 C ATOM 304 CE1 TYR A 23 0.786 8.968 1.847 1.00 0.00 C ATOM 305 CE2 TYR A 23 2.811 9.100 0.578 1.00 0.00 C ATOM 306 CZ TYR A 23 2.157 8.838 1.764 1.00 0.00 C ATOM 307 OH TYR A 23 2.876 8.446 2.870 1.00 0.00 O ATOM 0 H TYR A 23 -1.165 7.496 -1.024 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.182 9.290 -3.364 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.556 10.666 -2.330 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.907 10.705 -1.366 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.004 9.465 0.804 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.601 9.701 -1.455 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.276 8.762 2.777 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.884 8.997 0.516 1.00 0.00 H new ATOM 0 HH TYR A 23 3.828 8.402 2.643 1.00 0.00 H new ATOM 317 N PHE A 24 1.123 8.420 -4.081 1.00 0.00 N ATOM 318 CA PHE A 24 2.228 7.662 -4.655 1.00 0.00 C ATOM 319 C PHE A 24 3.569 8.285 -4.277 1.00 0.00 C ATOM 320 O PHE A 24 3.776 9.487 -4.443 1.00 0.00 O ATOM 321 CB PHE A 24 2.095 7.599 -6.178 1.00 0.00 C ATOM 322 CG PHE A 24 0.840 6.916 -6.642 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.383 7.566 -6.577 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.882 5.626 -7.143 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.539 6.940 -7.002 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.271 4.994 -7.570 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.483 5.653 -7.501 1.00 0.00 C ATOM 0 H PHE A 24 0.891 9.275 -4.586 1.00 0.00 H new ATOM 0 HA PHE A 24 2.190 6.650 -4.251 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.117 8.612 -6.579 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.958 7.075 -6.589 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.433 8.573 -6.190 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.827 5.107 -7.201 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.486 7.456 -6.944 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.224 3.987 -7.957 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.385 5.163 -7.837 1.00 0.00 H new ATOM 337 N ILE A 25 4.475 7.458 -3.766 1.00 0.00 N ATOM 338 CA ILE A 25 5.796 7.927 -3.364 1.00 0.00 C ATOM 339 C ILE A 25 6.894 7.062 -3.971 1.00 0.00 C ATOM 340 O ILE A 25 6.828 5.834 -3.926 1.00 0.00 O ATOM 341 CB ILE A 25 5.949 7.931 -1.831 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.260 8.610 -1.430 1.00 0.00 C ATOM 343 CG2 ILE A 25 5.895 6.510 -1.290 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.353 8.918 0.048 1.00 0.00 C ATOM 0 H ILE A 25 4.319 6.461 -3.621 1.00 0.00 H new ATOM 0 HA ILE A 25 5.895 8.948 -3.734 1.00 0.00 H new ATOM 0 HB ILE A 25 5.122 8.495 -1.399 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.094 7.967 -1.712 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.367 9.537 -1.994 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.004 6.529 -0.206 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.938 6.058 -1.550 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.704 5.924 -1.726 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.308 9.398 0.260 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.540 9.586 0.332 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.278 7.992 0.618 1.00 0.00 H new ATOM 356 N ASN A 26 7.906 7.711 -4.538 1.00 0.00 N ATOM 357 CA ASN A 26 9.021 7.001 -5.154 1.00 0.00 C ATOM 358 C ASN A 26 10.271 7.091 -4.284 1.00 0.00 C ATOM 359 O ASN A 26 10.993 8.088 -4.317 1.00 0.00 O ATOM 360 CB ASN A 26 9.311 7.572 -6.544 1.00 0.00 C ATOM 361 CG ASN A 26 10.112 6.616 -7.406 1.00 0.00 C ATOM 362 OD1 ASN A 26 11.016 5.935 -6.923 1.00 0.00 O ATOM 363 ND2 ASN A 26 9.782 6.561 -8.691 1.00 0.00 N ATOM 0 H ASN A 26 7.977 8.728 -4.584 1.00 0.00 H new ATOM 0 HA ASN A 26 8.742 5.952 -5.250 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.370 7.804 -7.042 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.857 8.510 -6.442 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.285 5.936 -9.320 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.025 7.144 -9.049 1.00 0.00 H new ATOM 370 N HIS A 27 10.520 6.043 -3.506 1.00 0.00 N ATOM 371 CA HIS A 27 11.683 6.003 -2.627 1.00 0.00 C ATOM 372 C HIS A 27 12.959 6.330 -3.398 1.00 0.00 C ATOM 373 O HIS A 27 13.814 7.073 -2.916 1.00 0.00 O ATOM 374 CB HIS A 27 11.808 4.626 -1.973 1.00 0.00 C ATOM 375 CG HIS A 27 10.911 4.442 -0.788 1.00 0.00 C ATOM 376 ND1 HIS A 27 10.801 5.372 0.224 1.00 0.00 N ATOM 377 CD2 HIS A 27 10.078 3.428 -0.457 1.00 0.00 C ATOM 378 CE1 HIS A 27 9.940 4.938 1.127 1.00 0.00 C ATOM 379 NE2 HIS A 27 9.486 3.760 0.737 1.00 0.00 N ATOM 0 H HIS A 27 9.932 5.210 -3.466 1.00 0.00 H new ATOM 0 HA HIS A 27 11.546 6.755 -1.850 1.00 0.00 H new ATOM 0 HB2 HIS A 27 11.580 3.859 -2.713 1.00 0.00 H new ATOM 0 HB3 HIS A 27 12.842 4.473 -1.663 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.910 2.526 -1.026 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.656 5.458 2.030 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.806 3.190 1.241 1.00 0.00 H new ATOM 387 N VAL A 28 13.079 5.770 -4.597 1.00 0.00 N ATOM 388 CA VAL A 28 14.250 6.003 -5.435 1.00 0.00 C ATOM 389 C VAL A 28 14.678 7.465 -5.388 1.00 0.00 C ATOM 390 O VAL A 28 15.867 7.773 -5.302 1.00 0.00 O ATOM 391 CB VAL A 28 13.980 5.605 -6.899 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.219 5.833 -7.751 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.525 4.156 -6.982 1.00 0.00 C ATOM 0 H VAL A 28 12.381 5.152 -5.010 1.00 0.00 H new ATOM 0 HA VAL A 28 15.052 5.380 -5.038 1.00 0.00 H new ATOM 0 HB VAL A 28 13.180 6.235 -7.287 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.010 5.546 -8.782 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.496 6.887 -7.716 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.041 5.229 -7.366 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.339 3.892 -8.023 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.301 3.507 -6.576 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.608 4.029 -6.406 1.00 0.00 H new ATOM 403 N THR A 29 13.700 8.364 -5.444 1.00 0.00 N ATOM 404 CA THR A 29 13.975 9.795 -5.408 1.00 0.00 C ATOM 405 C THR A 29 13.107 10.496 -4.369 1.00 0.00 C ATOM 406 O THR A 29 12.811 11.684 -4.495 1.00 0.00 O ATOM 407 CB THR A 29 13.738 10.447 -6.783 1.00 0.00 C ATOM 408 OG1 THR A 29 12.447 10.083 -7.282 1.00 0.00 O ATOM 409 CG2 THR A 29 14.810 10.022 -7.775 1.00 0.00 C ATOM 0 H THR A 29 12.711 8.126 -5.514 1.00 0.00 H new ATOM 0 HA THR A 29 15.025 9.908 -5.136 1.00 0.00 H new ATOM 0 HB THR A 29 13.787 11.529 -6.661 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.882 10.881 -7.340 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.622 10.495 -8.739 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.789 10.328 -7.406 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.788 8.939 -7.892 1.00 0.00 H new ATOM 417 N GLN A 30 12.702 9.753 -3.344 1.00 0.00 N ATOM 418 CA GLN A 30 11.867 10.304 -2.284 1.00 0.00 C ATOM 419 C GLN A 30 10.902 11.347 -2.838 1.00 0.00 C ATOM 420 O GLN A 30 10.737 12.424 -2.264 1.00 0.00 O ATOM 421 CB GLN A 30 12.739 10.929 -1.192 1.00 0.00 C ATOM 422 CG GLN A 30 13.615 12.067 -1.690 1.00 0.00 C ATOM 423 CD GLN A 30 14.743 12.397 -0.733 1.00 0.00 C ATOM 424 OE1 GLN A 30 14.915 11.737 0.293 1.00 0.00 O ATOM 425 NE2 GLN A 30 15.519 13.422 -1.063 1.00 0.00 N ATOM 0 H GLN A 30 12.939 8.768 -3.225 1.00 0.00 H new ATOM 0 HA GLN A 30 11.285 9.489 -1.854 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.096 11.299 -0.393 1.00 0.00 H new ATOM 0 HB3 GLN A 30 13.374 10.156 -0.759 1.00 0.00 H new ATOM 0 HG2 GLN A 30 14.033 11.800 -2.661 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.000 12.954 -1.841 1.00 0.00 H new ATOM 0 HE21 GLN A 30 15.340 13.941 -1.923 1.00 0.00 H new ATOM 0 HE22 GLN A 30 16.294 13.691 -0.457 1.00 0.00 H new ATOM 434 N THR A 31 10.264 11.019 -3.958 1.00 0.00 N ATOM 435 CA THR A 31 9.316 11.927 -4.591 1.00 0.00 C ATOM 436 C THR A 31 7.884 11.595 -4.188 1.00 0.00 C ATOM 437 O THR A 31 7.464 10.439 -4.244 1.00 0.00 O ATOM 438 CB THR A 31 9.430 11.877 -6.126 1.00 0.00 C ATOM 439 OG1 THR A 31 10.807 11.893 -6.516 1.00 0.00 O ATOM 440 CG2 THR A 31 8.705 13.055 -6.761 1.00 0.00 C ATOM 0 H THR A 31 10.387 10.131 -4.445 1.00 0.00 H new ATOM 0 HA THR A 31 9.563 12.932 -4.248 1.00 0.00 H new ATOM 0 HB THR A 31 8.965 10.954 -6.473 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.372 11.960 -5.718 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.799 12.999 -7.845 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.651 13.024 -6.486 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.145 13.987 -6.407 1.00 0.00 H new ATOM 448 N THR A 32 7.136 12.616 -3.781 1.00 0.00 N ATOM 449 CA THR A 32 5.751 12.433 -3.367 1.00 0.00 C ATOM 450 C THR A 32 4.790 13.067 -4.367 1.00 0.00 C ATOM 451 O THR A 32 4.751 14.288 -4.516 1.00 0.00 O ATOM 452 CB THR A 32 5.496 13.037 -1.973 1.00 0.00 C ATOM 453 OG1 THR A 32 5.781 14.440 -1.988 1.00 0.00 O ATOM 454 CG2 THR A 32 6.353 12.350 -0.921 1.00 0.00 C ATOM 0 H THR A 32 7.467 13.579 -3.729 1.00 0.00 H new ATOM 0 HA THR A 32 5.573 11.358 -3.327 1.00 0.00 H new ATOM 0 HB THR A 32 4.447 12.883 -1.720 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.476 14.827 -2.835 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.156 12.793 0.055 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.112 11.287 -0.892 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.406 12.476 -1.171 1.00 0.00 H new ATOM 462 N SER A 33 4.016 12.229 -5.050 1.00 0.00 N ATOM 463 CA SER A 33 3.057 12.708 -6.038 1.00 0.00 C ATOM 464 C SER A 33 1.815 11.823 -6.063 1.00 0.00 C ATOM 465 O SER A 33 1.858 10.663 -5.653 1.00 0.00 O ATOM 466 CB SER A 33 3.699 12.745 -7.426 1.00 0.00 C ATOM 467 OG SER A 33 4.954 13.403 -7.391 1.00 0.00 O ATOM 0 H SER A 33 4.035 11.215 -4.937 1.00 0.00 H new ATOM 0 HA SER A 33 2.757 13.717 -5.757 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.828 11.728 -7.797 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.036 13.257 -8.123 1.00 0.00 H new ATOM 0 HG SER A 33 5.344 13.412 -8.290 1.00 0.00 H new ATOM 473 N TRP A 34 0.710 12.378 -6.548 1.00 0.00 N ATOM 474 CA TRP A 34 -0.545 11.640 -6.628 1.00 0.00 C ATOM 475 C TRP A 34 -0.895 11.314 -8.075 1.00 0.00 C ATOM 476 O TRP A 34 -1.492 12.131 -8.777 1.00 0.00 O ATOM 477 CB TRP A 34 -1.675 12.445 -5.985 1.00 0.00 C ATOM 478 CG TRP A 34 -1.211 13.342 -4.878 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.402 14.436 -4.994 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.527 13.219 -3.487 1.00 0.00 C ATOM 481 NE1 TRP A 34 -0.196 15.001 -3.758 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.876 14.274 -2.817 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.298 12.323 -2.742 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.972 14.453 -1.440 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.392 12.502 -1.375 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.734 13.561 -0.735 1.00 0.00 C ATOM 0 H TRP A 34 0.658 13.337 -6.892 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.421 10.703 -6.085 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.163 13.048 -6.751 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.425 11.757 -5.595 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.015 14.803 -5.920 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.371 15.828 -3.572 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.811 11.505 -3.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.463 15.267 -0.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.983 11.813 -0.789 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.830 13.675 0.335 1.00 0.00 H new ATOM 497 N ILE A 35 -0.519 10.118 -8.516 1.00 0.00 N ATOM 498 CA ILE A 35 -0.795 9.686 -9.881 1.00 0.00 C ATOM 499 C ILE A 35 -0.708 8.169 -10.005 1.00 0.00 C ATOM 500 O ILE A 35 -0.164 7.494 -9.130 1.00 0.00 O ATOM 501 CB ILE A 35 0.181 10.329 -10.883 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.614 10.255 -10.352 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.214 11.773 -11.156 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.661 10.592 -11.390 1.00 0.00 C ATOM 0 H ILE A 35 -0.023 9.431 -7.948 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.809 10.010 -10.116 1.00 0.00 H new ATOM 0 HB ILE A 35 0.132 9.776 -11.821 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.716 10.939 -9.509 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.801 9.251 -9.972 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.486 12.214 -11.866 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.221 11.802 -11.573 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.190 12.339 -10.225 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.653 10.519 -10.943 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.586 9.893 -12.223 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.500 11.607 -11.753 1.00 0.00 H new ATOM 516 N HIS A 36 -1.245 7.639 -11.099 1.00 0.00 N ATOM 517 CA HIS A 36 -1.225 6.200 -11.340 1.00 0.00 C ATOM 518 C HIS A 36 -0.269 5.852 -12.477 1.00 0.00 C ATOM 519 O HIS A 36 -0.653 5.783 -13.644 1.00 0.00 O ATOM 520 CB HIS A 36 -2.632 5.698 -11.669 1.00 0.00 C ATOM 521 CG HIS A 36 -2.818 4.233 -11.420 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.842 3.681 -10.156 1.00 0.00 N ATOM 523 CD2 HIS A 36 -2.991 3.203 -12.281 1.00 0.00 C ATOM 524 CE1 HIS A 36 -3.020 2.376 -10.251 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.115 2.060 -11.530 1.00 0.00 N ATOM 0 H HIS A 36 -1.699 8.183 -11.832 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.875 5.709 -10.432 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.356 6.254 -11.074 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.849 5.911 -12.716 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.025 3.268 -13.358 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.078 1.684 -9.423 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.257 1.120 -11.900 1.00 0.00 H new ATOM 533 N PRO A 37 1.007 5.629 -12.130 1.00 0.00 N ATOM 534 CA PRO A 37 2.045 5.285 -13.107 1.00 0.00 C ATOM 535 C PRO A 37 1.855 3.888 -13.686 1.00 0.00 C ATOM 536 O PRO A 37 2.566 3.485 -14.607 1.00 0.00 O ATOM 537 CB PRO A 37 3.338 5.355 -12.291 1.00 0.00 C ATOM 538 CG PRO A 37 2.912 5.103 -10.885 1.00 0.00 C ATOM 539 CD PRO A 37 1.536 5.694 -10.757 1.00 0.00 C ATOM 0 HA PRO A 37 2.032 5.953 -13.968 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.059 4.609 -12.626 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.817 6.329 -12.391 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.900 4.035 -10.666 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.602 5.565 -10.179 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.918 5.126 -10.061 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.572 6.719 -10.388 1.00 0.00 H new ATOM 547 N VAL A 38 0.891 3.152 -13.141 1.00 0.00 N ATOM 548 CA VAL A 38 0.607 1.799 -13.606 1.00 0.00 C ATOM 549 C VAL A 38 -0.485 1.801 -14.669 1.00 0.00 C ATOM 550 O VAL A 38 -1.344 2.682 -14.689 1.00 0.00 O ATOM 551 CB VAL A 38 0.174 0.886 -12.443 1.00 0.00 C ATOM 552 CG1 VAL A 38 -0.083 -0.528 -12.942 1.00 0.00 C ATOM 553 CG2 VAL A 38 1.225 0.890 -11.344 1.00 0.00 C ATOM 0 H VAL A 38 0.294 3.470 -12.378 1.00 0.00 H new ATOM 0 HA VAL A 38 1.530 1.412 -14.038 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.756 1.273 -12.026 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.388 -1.159 -12.107 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.874 -0.511 -13.692 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.829 -0.929 -13.385 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.903 0.240 -10.530 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.172 0.528 -11.745 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.354 1.905 -10.968 1.00 0.00 H new ATOM 563 N MET A 39 -0.445 0.809 -15.553 1.00 0.00 N ATOM 564 CA MET A 39 -1.433 0.696 -16.619 1.00 0.00 C ATOM 565 C MET A 39 -2.236 -0.594 -16.482 1.00 0.00 C ATOM 566 O MET A 39 -1.710 -1.621 -16.054 1.00 0.00 O ATOM 567 CB MET A 39 -0.747 0.740 -17.986 1.00 0.00 C ATOM 568 CG MET A 39 0.121 -0.476 -18.270 1.00 0.00 C ATOM 569 SD MET A 39 1.262 -0.210 -19.640 1.00 0.00 S ATOM 570 CE MET A 39 2.335 -1.633 -19.468 1.00 0.00 C ATOM 0 H MET A 39 0.261 0.073 -15.552 1.00 0.00 H new ATOM 0 HA MET A 39 -2.118 1.540 -16.536 1.00 0.00 H new ATOM 0 HB2 MET A 39 -1.507 0.823 -18.763 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.131 1.638 -18.046 1.00 0.00 H new ATOM 0 HG2 MET A 39 0.688 -0.730 -17.374 1.00 0.00 H new ATOM 0 HG3 MET A 39 -0.519 -1.329 -18.495 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.097 -1.611 -20.247 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.816 -1.610 -18.490 1.00 0.00 H new ATOM 0 HE3 MET A 39 1.747 -2.546 -19.562 1.00 0.00 H new ATOM 580 N SER A 40 -3.513 -0.533 -16.846 1.00 0.00 N ATOM 581 CA SER A 40 -4.389 -1.695 -16.760 1.00 0.00 C ATOM 582 C SER A 40 -3.963 -2.772 -17.753 1.00 0.00 C ATOM 583 O SER A 40 -4.217 -3.958 -17.545 1.00 0.00 O ATOM 584 CB SER A 40 -5.840 -1.288 -17.023 1.00 0.00 C ATOM 585 OG SER A 40 -6.181 -0.118 -16.299 1.00 0.00 O ATOM 0 H SER A 40 -3.964 0.309 -17.203 1.00 0.00 H new ATOM 0 HA SER A 40 -4.311 -2.103 -15.752 1.00 0.00 H new ATOM 0 HB2 SER A 40 -5.985 -1.115 -18.089 1.00 0.00 H new ATOM 0 HB3 SER A 40 -6.507 -2.102 -16.739 1.00 0.00 H new ATOM 0 HG SER A 40 -7.113 0.122 -16.486 1.00 0.00 H new TER 591 SER A 40