USER MOD reduce.3.24.130724 H: found=0, std=0, add=409, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 407 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 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 53 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 55 SER OG : rot -56:sc= 0.13 USER MOD Set 3.1: A 38 MET CE :methyl -162:sc= -1.33 (180deg=-1.93) USER MOD Set 3.2: A 46 CYS SG : rot 58:sc= -0.361 USER MOD Single : A 1 GLY N :NH3+ -137:sc= 0.0767 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc=-0.00648 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -86:sc= 0.455 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl -160:sc= 0 (180deg=-0.367) USER MOD Single : A 26 CYS SG : rot 78:sc= 0.0112 USER MOD Single : A 30 ASN : amide:sc= -0.475 X(o=-0.47,f=-0.32) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= -1.73 K(o=-1.7,f=-0.65) USER MOD Single : A 37 GLN : amide:sc= -0.887 K(o=-0.89,f=-0.21) USER MOD Single : A 39 CYS SG : rot 29:sc= 0.776 USER MOD Single : A 40 THR OG1 : rot -22:sc= 0.16! USER MOD Single : A 41 LYS NZ :NH3+ -167:sc= 0.587 (180deg=0.476) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -154:sc= -0.11 (180deg=-0.541) USER MOD Single : A 49 HIS : no HE2:sc= -18.2! C(o=-18!,f=-20!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot -150:sc= -0.62 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.570 10.481 -9.944 1.00 0.00 N ATOM 2 CA GLY A 1 0.367 10.392 -11.049 1.00 0.00 C ATOM 3 C GLY A 1 1.764 10.017 -10.597 1.00 0.00 C ATOM 4 O GLY A 1 1.963 9.600 -9.456 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.467 10.029 -10.212 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.174 9.998 -9.113 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.742 11.481 -9.714 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.010 9.652 -11.765 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.402 11.349 -11.570 1.00 0.00 H new ATOM 8 N SER A 2 2.734 10.163 -11.494 1.00 0.00 N ATOM 9 CA SER A 2 4.119 9.831 -11.182 1.00 0.00 C ATOM 10 C SER A 2 4.825 11.010 -10.519 1.00 0.00 C ATOM 11 O SER A 2 5.425 11.847 -11.193 1.00 0.00 O ATOM 12 CB SER A 2 4.867 9.424 -12.453 1.00 0.00 C ATOM 13 OG SER A 2 6.224 9.126 -12.174 1.00 0.00 O ATOM 0 H SER A 2 2.586 10.509 -12.442 1.00 0.00 H new ATOM 0 HA SER A 2 4.117 8.993 -10.485 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.385 8.554 -12.899 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.812 10.230 -13.185 1.00 0.00 H new ATOM 0 HG SER A 2 6.679 8.867 -13.002 1.00 0.00 H new ATOM 19 N SER A 3 4.747 11.069 -9.193 1.00 0.00 N ATOM 20 CA SER A 3 5.374 12.147 -8.438 1.00 0.00 C ATOM 21 C SER A 3 6.744 11.721 -7.918 1.00 0.00 C ATOM 22 O SER A 3 6.848 11.012 -6.917 1.00 0.00 O ATOM 23 CB SER A 3 4.480 12.566 -7.269 1.00 0.00 C ATOM 24 OG SER A 3 3.229 13.045 -7.730 1.00 0.00 O ATOM 0 H SER A 3 4.256 10.383 -8.620 1.00 0.00 H new ATOM 0 HA SER A 3 5.507 12.997 -9.108 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.325 11.717 -6.603 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.977 13.341 -6.686 1.00 0.00 H new ATOM 0 HG SER A 3 2.676 13.305 -6.964 1.00 0.00 H new ATOM 30 N GLY A 4 7.794 12.158 -8.606 1.00 0.00 N ATOM 31 CA GLY A 4 9.144 11.813 -8.201 1.00 0.00 C ATOM 32 C GLY A 4 9.598 10.484 -8.770 1.00 0.00 C ATOM 33 O GLY A 4 9.075 9.432 -8.404 1.00 0.00 O ATOM 0 H GLY A 4 7.734 12.746 -9.438 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.829 12.597 -8.525 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.195 11.775 -7.113 1.00 0.00 H new ATOM 37 N SER A 5 10.574 10.531 -9.672 1.00 0.00 N ATOM 38 CA SER A 5 11.095 9.321 -10.298 1.00 0.00 C ATOM 39 C SER A 5 12.075 8.608 -9.371 1.00 0.00 C ATOM 40 O SER A 5 13.283 8.831 -9.437 1.00 0.00 O ATOM 41 CB SER A 5 11.784 9.662 -11.621 1.00 0.00 C ATOM 42 OG SER A 5 12.581 8.582 -12.074 1.00 0.00 O ATOM 0 H SER A 5 11.019 11.393 -9.985 1.00 0.00 H new ATOM 0 HA SER A 5 10.256 8.653 -10.494 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.034 9.905 -12.373 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.406 10.548 -11.493 1.00 0.00 H new ATOM 0 HG SER A 5 13.009 8.824 -12.922 1.00 0.00 H new ATOM 48 N SER A 6 11.543 7.750 -8.506 1.00 0.00 N ATOM 49 CA SER A 6 12.369 7.006 -7.562 1.00 0.00 C ATOM 50 C SER A 6 11.538 5.968 -6.814 1.00 0.00 C ATOM 51 O SER A 6 10.308 6.007 -6.836 1.00 0.00 O ATOM 52 CB SER A 6 13.028 7.962 -6.566 1.00 0.00 C ATOM 53 OG SER A 6 14.253 7.433 -6.086 1.00 0.00 O ATOM 0 H SER A 6 10.544 7.553 -8.439 1.00 0.00 H new ATOM 0 HA SER A 6 13.145 6.487 -8.125 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.207 8.925 -7.045 1.00 0.00 H new ATOM 0 HB3 SER A 6 12.353 8.142 -5.729 1.00 0.00 H new ATOM 0 HG SER A 6 14.656 8.063 -5.452 1.00 0.00 H new ATOM 59 N GLY A 7 12.220 5.038 -6.151 1.00 0.00 N ATOM 60 CA GLY A 7 11.530 4.002 -5.406 1.00 0.00 C ATOM 61 C GLY A 7 12.075 3.838 -4.001 1.00 0.00 C ATOM 62 O GLY A 7 13.053 4.486 -3.628 1.00 0.00 O ATOM 0 H GLY A 7 13.238 4.984 -6.117 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.468 4.242 -5.355 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.618 3.055 -5.939 1.00 0.00 H new ATOM 66 N ASP A 8 11.440 2.971 -3.219 1.00 0.00 N ATOM 67 CA ASP A 8 11.867 2.724 -1.847 1.00 0.00 C ATOM 68 C ASP A 8 12.567 1.374 -1.730 1.00 0.00 C ATOM 69 O ASP A 8 12.166 0.385 -2.344 1.00 0.00 O ATOM 70 CB ASP A 8 10.666 2.775 -0.900 1.00 0.00 C ATOM 71 CG ASP A 8 11.039 3.276 0.481 1.00 0.00 C ATOM 72 OD1 ASP A 8 11.691 4.336 0.571 1.00 0.00 O ATOM 73 OD2 ASP A 8 10.679 2.606 1.472 1.00 0.00 O ATOM 0 H ASP A 8 10.628 2.428 -3.512 1.00 0.00 H new ATOM 0 HA ASP A 8 12.574 3.504 -1.566 1.00 0.00 H new ATOM 0 HB2 ASP A 8 9.900 3.424 -1.324 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.230 1.779 -0.817 1.00 0.00 H new ATOM 78 N PRO A 9 13.638 1.330 -0.924 1.00 0.00 N ATOM 79 CA PRO A 9 14.416 0.107 -0.708 1.00 0.00 C ATOM 80 C PRO A 9 13.647 -0.936 0.096 1.00 0.00 C ATOM 81 O PRO A 9 13.822 -2.138 -0.101 1.00 0.00 O ATOM 82 CB PRO A 9 15.635 0.596 0.079 1.00 0.00 C ATOM 83 CG PRO A 9 15.170 1.834 0.765 1.00 0.00 C ATOM 84 CD PRO A 9 14.171 2.471 -0.161 1.00 0.00 C ATOM 0 HA PRO A 9 14.667 -0.387 -1.647 1.00 0.00 H new ATOM 0 HB2 PRO A 9 15.969 -0.153 0.797 1.00 0.00 H new ATOM 0 HB3 PRO A 9 16.477 0.802 -0.582 1.00 0.00 H new ATOM 0 HG2 PRO A 9 14.715 1.599 1.728 1.00 0.00 H new ATOM 0 HG3 PRO A 9 16.004 2.508 0.962 1.00 0.00 H new ATOM 0 HD2 PRO A 9 13.385 2.988 0.390 1.00 0.00 H new ATOM 0 HD3 PRO A 9 14.640 3.207 -0.814 1.00 0.00 H new ATOM 92 N SER A 10 12.794 -0.467 1.001 1.00 0.00 N ATOM 93 CA SER A 10 12.000 -1.360 1.837 1.00 0.00 C ATOM 94 C SER A 10 10.865 -1.988 1.035 1.00 0.00 C ATOM 95 O SER A 10 10.657 -3.201 1.079 1.00 0.00 O ATOM 96 CB SER A 10 11.431 -0.598 3.036 1.00 0.00 C ATOM 97 OG SER A 10 10.952 -1.491 4.027 1.00 0.00 O ATOM 0 H SER A 10 12.635 0.526 1.174 1.00 0.00 H new ATOM 0 HA SER A 10 12.652 -2.156 2.197 1.00 0.00 H new ATOM 0 HB2 SER A 10 12.202 0.044 3.462 1.00 0.00 H new ATOM 0 HB3 SER A 10 10.621 0.053 2.706 1.00 0.00 H new ATOM 0 HG SER A 10 10.595 -0.980 4.783 1.00 0.00 H new ATOM 103 N TRP A 11 10.133 -1.155 0.304 1.00 0.00 N ATOM 104 CA TRP A 11 9.019 -1.628 -0.508 1.00 0.00 C ATOM 105 C TRP A 11 9.431 -1.770 -1.969 1.00 0.00 C ATOM 106 O TRP A 11 10.542 -1.400 -2.350 1.00 0.00 O ATOM 107 CB TRP A 11 7.832 -0.670 -0.391 1.00 0.00 C ATOM 108 CG TRP A 11 6.928 -0.983 0.762 1.00 0.00 C ATOM 109 CD1 TRP A 11 7.296 -1.178 2.063 1.00 0.00 C ATOM 110 CD2 TRP A 11 5.505 -1.138 0.718 1.00 0.00 C ATOM 111 NE1 TRP A 11 6.187 -1.446 2.830 1.00 0.00 N ATOM 112 CE2 TRP A 11 5.077 -1.426 2.029 1.00 0.00 C ATOM 113 CE3 TRP A 11 4.551 -1.060 -0.300 1.00 0.00 C ATOM 114 CZ2 TRP A 11 3.737 -1.636 2.344 1.00 0.00 C ATOM 115 CZ3 TRP A 11 3.222 -1.269 0.015 1.00 0.00 C ATOM 116 CH2 TRP A 11 2.825 -1.553 1.328 1.00 0.00 C ATOM 0 H TRP A 11 10.291 -0.148 0.257 1.00 0.00 H new ATOM 0 HA TRP A 11 8.723 -2.609 -0.137 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.205 0.349 -0.285 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.255 -0.703 -1.315 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.309 -1.129 2.434 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.191 -1.630 3.833 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.847 -0.840 -1.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.429 -1.857 3.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.477 -1.212 -0.764 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.778 -1.710 1.542 1.00 0.00 H new ATOM 127 N THR A 12 8.530 -2.308 -2.785 1.00 0.00 N ATOM 128 CA THR A 12 8.801 -2.499 -4.204 1.00 0.00 C ATOM 129 C THR A 12 7.689 -1.905 -5.061 1.00 0.00 C ATOM 130 O THR A 12 6.539 -1.821 -4.632 1.00 0.00 O ATOM 131 CB THR A 12 8.959 -3.992 -4.550 1.00 0.00 C ATOM 132 OG1 THR A 12 7.768 -4.704 -4.199 1.00 0.00 O ATOM 133 CG2 THR A 12 10.150 -4.593 -3.820 1.00 0.00 C ATOM 0 H THR A 12 7.606 -2.619 -2.487 1.00 0.00 H new ATOM 0 HA THR A 12 9.737 -1.983 -4.419 1.00 0.00 H new ATOM 0 HB THR A 12 9.130 -4.078 -5.623 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.812 -4.971 -3.257 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.242 -5.648 -4.080 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.059 -4.067 -4.112 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.004 -4.496 -2.744 1.00 0.00 H new ATOM 141 N ALA A 13 8.040 -1.494 -6.276 1.00 0.00 N ATOM 142 CA ALA A 13 7.070 -0.911 -7.194 1.00 0.00 C ATOM 143 C ALA A 13 5.809 -1.765 -7.277 1.00 0.00 C ATOM 144 O ALA A 13 4.698 -1.241 -7.352 1.00 0.00 O ATOM 145 CB ALA A 13 7.687 -0.741 -8.575 1.00 0.00 C ATOM 0 H ALA A 13 8.988 -1.554 -6.646 1.00 0.00 H new ATOM 0 HA ALA A 13 6.788 0.069 -6.811 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.952 -0.305 -9.251 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.554 -0.083 -8.508 1.00 0.00 H new ATOM 0 HB3 ALA A 13 7.998 -1.713 -8.957 1.00 0.00 H new ATOM 151 N GLN A 14 5.990 -3.082 -7.265 1.00 0.00 N ATOM 152 CA GLN A 14 4.866 -4.007 -7.340 1.00 0.00 C ATOM 153 C GLN A 14 3.914 -3.803 -6.167 1.00 0.00 C ATOM 154 O GLN A 14 2.695 -3.839 -6.332 1.00 0.00 O ATOM 155 CB GLN A 14 5.369 -5.452 -7.359 1.00 0.00 C ATOM 156 CG GLN A 14 5.801 -5.928 -8.737 1.00 0.00 C ATOM 157 CD GLN A 14 6.888 -6.982 -8.676 1.00 0.00 C ATOM 158 OE1 GLN A 14 7.939 -6.844 -9.303 1.00 0.00 O ATOM 159 NE2 GLN A 14 6.640 -8.045 -7.919 1.00 0.00 N ATOM 0 H GLN A 14 6.904 -3.532 -7.204 1.00 0.00 H new ATOM 0 HA GLN A 14 4.323 -3.806 -8.264 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.210 -5.544 -6.672 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.581 -6.107 -6.988 1.00 0.00 H new ATOM 0 HG2 GLN A 14 4.937 -6.332 -9.265 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.158 -5.076 -9.316 1.00 0.00 H new ATOM 0 HE21 GLN A 14 5.755 -8.118 -7.417 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.334 -8.788 -7.840 1.00 0.00 H new ATOM 168 N GLU A 15 4.478 -3.589 -4.982 1.00 0.00 N ATOM 169 CA GLU A 15 3.678 -3.381 -3.782 1.00 0.00 C ATOM 170 C GLU A 15 2.823 -2.124 -3.909 1.00 0.00 C ATOM 171 O GLU A 15 1.636 -2.132 -3.582 1.00 0.00 O ATOM 172 CB GLU A 15 4.581 -3.274 -2.551 1.00 0.00 C ATOM 173 CG GLU A 15 5.122 -4.612 -2.075 1.00 0.00 C ATOM 174 CD GLU A 15 6.402 -4.471 -1.274 1.00 0.00 C ATOM 175 OE1 GLU A 15 6.510 -3.504 -0.493 1.00 0.00 O ATOM 176 OE2 GLU A 15 7.295 -5.331 -1.429 1.00 0.00 O ATOM 0 H GLU A 15 5.486 -3.555 -4.828 1.00 0.00 H new ATOM 0 HA GLU A 15 3.017 -4.240 -3.665 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.418 -2.614 -2.781 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.021 -2.808 -1.740 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.368 -5.108 -1.464 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.306 -5.253 -2.937 1.00 0.00 H new ATOM 183 N GLU A 16 3.435 -1.044 -4.386 1.00 0.00 N ATOM 184 CA GLU A 16 2.730 0.221 -4.555 1.00 0.00 C ATOM 185 C GLU A 16 1.474 0.035 -5.401 1.00 0.00 C ATOM 186 O GLU A 16 0.366 0.341 -4.962 1.00 0.00 O ATOM 187 CB GLU A 16 3.648 1.258 -5.206 1.00 0.00 C ATOM 188 CG GLU A 16 4.773 1.729 -4.300 1.00 0.00 C ATOM 189 CD GLU A 16 5.244 3.131 -4.636 1.00 0.00 C ATOM 190 OE1 GLU A 16 4.412 3.942 -5.093 1.00 0.00 O ATOM 191 OE2 GLU A 16 6.444 3.416 -4.441 1.00 0.00 O ATOM 0 H GLU A 16 4.417 -1.020 -4.662 1.00 0.00 H new ATOM 0 HA GLU A 16 2.433 0.577 -3.569 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.077 0.832 -6.113 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.052 2.119 -5.509 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.436 1.702 -3.264 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.613 1.039 -4.380 1.00 0.00 H new ATOM 198 N MET A 17 1.656 -0.468 -6.618 1.00 0.00 N ATOM 199 CA MET A 17 0.538 -0.695 -7.526 1.00 0.00 C ATOM 200 C MET A 17 -0.393 -1.774 -6.982 1.00 0.00 C ATOM 201 O MET A 17 -1.615 -1.655 -7.071 1.00 0.00 O ATOM 202 CB MET A 17 1.051 -1.097 -8.910 1.00 0.00 C ATOM 203 CG MET A 17 1.956 -2.318 -8.892 1.00 0.00 C ATOM 204 SD MET A 17 2.285 -2.964 -10.543 1.00 0.00 S ATOM 205 CE MET A 17 1.360 -4.497 -10.498 1.00 0.00 C ATOM 0 H MET A 17 2.567 -0.726 -6.998 1.00 0.00 H new ATOM 0 HA MET A 17 -0.024 0.235 -7.611 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.199 -1.296 -9.560 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.595 -0.258 -9.345 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.900 -2.058 -8.413 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.495 -3.098 -8.286 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.465 -5.014 -11.452 1.00 0.00 H new ATOM 0 HE2 MET A 17 1.744 -5.130 -9.698 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.307 -4.281 -10.317 1.00 0.00 H new ATOM 215 N ALA A 18 0.193 -2.826 -6.421 1.00 0.00 N ATOM 216 CA ALA A 18 -0.585 -3.925 -5.861 1.00 0.00 C ATOM 217 C ALA A 18 -1.481 -3.442 -4.727 1.00 0.00 C ATOM 218 O ALA A 18 -2.554 -3.999 -4.489 1.00 0.00 O ATOM 219 CB ALA A 18 0.340 -5.030 -5.372 1.00 0.00 C ATOM 0 H ALA A 18 1.203 -2.941 -6.342 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.225 -4.323 -6.649 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.254 -5.844 -4.956 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.934 -5.403 -6.206 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.003 -4.635 -4.602 1.00 0.00 H new ATOM 225 N LEU A 19 -1.036 -2.403 -4.029 1.00 0.00 N ATOM 226 CA LEU A 19 -1.798 -1.844 -2.917 1.00 0.00 C ATOM 227 C LEU A 19 -2.975 -1.017 -3.425 1.00 0.00 C ATOM 228 O LEU A 19 -4.064 -1.049 -2.850 1.00 0.00 O ATOM 229 CB LEU A 19 -0.895 -0.979 -2.037 1.00 0.00 C ATOM 230 CG LEU A 19 -1.537 -0.408 -0.773 1.00 0.00 C ATOM 231 CD1 LEU A 19 -1.965 -1.529 0.162 1.00 0.00 C ATOM 232 CD2 LEU A 19 -0.577 0.540 -0.068 1.00 0.00 C ATOM 0 H LEU A 19 -0.151 -1.930 -4.213 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.188 -2.671 -2.324 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.030 -1.574 -1.744 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.523 -0.149 -2.638 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.425 0.155 -1.062 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.420 -1.103 1.056 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.689 -2.168 -0.344 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.094 -2.120 0.444 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.051 0.937 0.830 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.329 0.001 0.208 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.321 1.362 -0.737 1.00 0.00 H new ATOM 244 N LEU A 20 -2.750 -0.280 -4.507 1.00 0.00 N ATOM 245 CA LEU A 20 -3.792 0.554 -5.095 1.00 0.00 C ATOM 246 C LEU A 20 -4.913 -0.303 -5.674 1.00 0.00 C ATOM 247 O LEU A 20 -6.071 -0.177 -5.277 1.00 0.00 O ATOM 248 CB LEU A 20 -3.202 1.447 -6.188 1.00 0.00 C ATOM 249 CG LEU A 20 -2.286 2.575 -5.711 1.00 0.00 C ATOM 250 CD1 LEU A 20 -1.621 3.260 -6.894 1.00 0.00 C ATOM 251 CD2 LEU A 20 -3.068 3.582 -4.880 1.00 0.00 C ATOM 0 H LEU A 20 -1.855 -0.243 -4.995 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.209 1.181 -4.307 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.641 0.818 -6.880 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.024 1.887 -6.753 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.507 2.143 -5.083 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.973 4.060 -6.534 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.027 2.533 -7.448 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.385 3.679 -7.549 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.400 4.377 -4.549 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.869 4.008 -5.484 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.496 3.082 -4.011 1.00 0.00 H new ATOM 263 N GLU A 21 -4.560 -1.176 -6.613 1.00 0.00 N ATOM 264 CA GLU A 21 -5.537 -2.054 -7.245 1.00 0.00 C ATOM 265 C GLU A 21 -6.379 -2.776 -6.196 1.00 0.00 C ATOM 266 O GLU A 21 -7.607 -2.790 -6.272 1.00 0.00 O ATOM 267 CB GLU A 21 -4.834 -3.075 -8.141 1.00 0.00 C ATOM 268 CG GLU A 21 -4.125 -4.176 -7.370 1.00 0.00 C ATOM 269 CD GLU A 21 -3.392 -5.145 -8.277 1.00 0.00 C ATOM 270 OE1 GLU A 21 -3.803 -5.290 -9.447 1.00 0.00 O ATOM 271 OE2 GLU A 21 -2.407 -5.759 -7.816 1.00 0.00 O ATOM 0 H GLU A 21 -3.605 -1.294 -6.952 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.198 -1.439 -7.856 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.568 -3.526 -8.809 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.108 -2.557 -8.768 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.416 -3.728 -6.674 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.854 -4.724 -6.773 1.00 0.00 H new ATOM 278 N ALA A 22 -5.707 -3.375 -5.218 1.00 0.00 N ATOM 279 CA ALA A 22 -6.392 -4.097 -4.153 1.00 0.00 C ATOM 280 C ALA A 22 -7.243 -3.154 -3.309 1.00 0.00 C ATOM 281 O ALA A 22 -8.380 -3.472 -2.961 1.00 0.00 O ATOM 282 CB ALA A 22 -5.384 -4.827 -3.278 1.00 0.00 C ATOM 0 H ALA A 22 -4.690 -3.374 -5.141 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.056 -4.829 -4.613 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.909 -5.362 -2.487 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.822 -5.537 -3.885 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.698 -4.106 -2.835 1.00 0.00 H new ATOM 288 N VAL A 23 -6.684 -1.993 -2.982 1.00 0.00 N ATOM 289 CA VAL A 23 -7.392 -1.004 -2.178 1.00 0.00 C ATOM 290 C VAL A 23 -8.649 -0.515 -2.890 1.00 0.00 C ATOM 291 O VAL A 23 -9.627 -0.131 -2.250 1.00 0.00 O ATOM 292 CB VAL A 23 -6.494 0.206 -1.858 1.00 0.00 C ATOM 293 CG1 VAL A 23 -7.331 1.379 -1.371 1.00 0.00 C ATOM 294 CG2 VAL A 23 -5.440 -0.172 -0.828 1.00 0.00 C ATOM 0 H VAL A 23 -5.743 -1.714 -3.261 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.673 -1.496 -1.247 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.984 0.510 -2.772 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.679 2.224 -1.150 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.044 1.663 -2.145 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.870 1.091 -0.469 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.814 0.694 -0.613 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.929 -0.503 0.088 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.821 -0.979 -1.220 1.00 0.00 H new ATOM 304 N MET A 24 -8.615 -0.534 -4.219 1.00 0.00 N ATOM 305 CA MET A 24 -9.752 -0.094 -5.018 1.00 0.00 C ATOM 306 C MET A 24 -10.616 -1.281 -5.434 1.00 0.00 C ATOM 307 O MET A 24 -11.783 -1.116 -5.791 1.00 0.00 O ATOM 308 CB MET A 24 -9.270 0.660 -6.259 1.00 0.00 C ATOM 309 CG MET A 24 -8.505 -0.213 -7.241 1.00 0.00 C ATOM 310 SD MET A 24 -8.690 0.336 -8.949 1.00 0.00 S ATOM 311 CE MET A 24 -7.070 1.035 -9.257 1.00 0.00 C ATOM 0 H MET A 24 -7.813 -0.849 -4.764 1.00 0.00 H new ATOM 0 HA MET A 24 -10.356 0.576 -4.406 1.00 0.00 H new ATOM 0 HB2 MET A 24 -10.131 1.096 -6.767 1.00 0.00 H new ATOM 0 HB3 MET A 24 -8.632 1.487 -5.947 1.00 0.00 H new ATOM 0 HG2 MET A 24 -7.448 -0.211 -6.975 1.00 0.00 H new ATOM 0 HG3 MET A 24 -8.854 -1.242 -7.154 1.00 0.00 H new ATOM 0 HE1 MET A 24 -7.123 1.717 -10.106 1.00 0.00 H new ATOM 0 HE2 MET A 24 -6.735 1.580 -8.374 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.364 0.234 -9.478 1.00 0.00 H new ATOM 321 N ASP A 25 -10.036 -2.475 -5.385 1.00 0.00 N ATOM 322 CA ASP A 25 -10.753 -3.689 -5.756 1.00 0.00 C ATOM 323 C ASP A 25 -11.507 -4.261 -4.560 1.00 0.00 C ATOM 324 O ASP A 25 -12.502 -4.969 -4.722 1.00 0.00 O ATOM 325 CB ASP A 25 -9.781 -4.733 -6.308 1.00 0.00 C ATOM 326 CG ASP A 25 -9.633 -4.647 -7.814 1.00 0.00 C ATOM 327 OD1 ASP A 25 -10.658 -4.760 -8.518 1.00 0.00 O ATOM 328 OD2 ASP A 25 -8.492 -4.467 -8.290 1.00 0.00 O ATOM 0 H ASP A 25 -9.071 -2.628 -5.092 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.476 -3.432 -6.530 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.805 -4.599 -5.842 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -10.130 -5.729 -6.036 1.00 0.00 H new ATOM 333 N CYS A 26 -11.027 -3.951 -3.361 1.00 0.00 N ATOM 334 CA CYS A 26 -11.656 -4.435 -2.137 1.00 0.00 C ATOM 335 C CYS A 26 -12.305 -3.289 -1.368 1.00 0.00 C ATOM 336 O CYS A 26 -13.525 -3.246 -1.212 1.00 0.00 O ATOM 337 CB CYS A 26 -10.624 -5.138 -1.253 1.00 0.00 C ATOM 338 SG CYS A 26 -9.636 -6.381 -2.117 1.00 0.00 S ATOM 0 H CYS A 26 -10.205 -3.367 -3.210 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.433 -5.147 -2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -9.955 -4.389 -0.828 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.140 -5.615 -0.420 1.00 0.00 H new ATOM 0 HG CYS A 26 -8.718 -5.791 -2.824 1.00 0.00 H new ATOM 344 N GLY A 27 -11.481 -2.362 -0.889 1.00 0.00 N ATOM 345 CA GLY A 27 -11.993 -1.229 -0.141 1.00 0.00 C ATOM 346 C GLY A 27 -11.107 -0.861 1.032 1.00 0.00 C ATOM 347 O GLY A 27 -10.341 -1.689 1.525 1.00 0.00 O ATOM 0 H GLY A 27 -10.468 -2.376 -1.006 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -12.085 -0.370 -0.806 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.994 -1.460 0.222 1.00 0.00 H new ATOM 351 N PHE A 28 -11.209 0.386 1.480 1.00 0.00 N ATOM 352 CA PHE A 28 -10.408 0.864 2.601 1.00 0.00 C ATOM 353 C PHE A 28 -10.790 0.141 3.890 1.00 0.00 C ATOM 354 O PHE A 28 -11.942 -0.247 4.078 1.00 0.00 O ATOM 355 CB PHE A 28 -10.588 2.373 2.777 1.00 0.00 C ATOM 356 CG PHE A 28 -9.680 2.968 3.816 1.00 0.00 C ATOM 357 CD1 PHE A 28 -8.354 3.241 3.521 1.00 0.00 C ATOM 358 CD2 PHE A 28 -10.153 3.253 5.087 1.00 0.00 C ATOM 359 CE1 PHE A 28 -7.516 3.789 4.474 1.00 0.00 C ATOM 360 CE2 PHE A 28 -9.320 3.801 6.044 1.00 0.00 C ATOM 361 CZ PHE A 28 -8.000 4.068 5.737 1.00 0.00 C ATOM 0 H PHE A 28 -11.839 1.084 1.084 1.00 0.00 H new ATOM 0 HA PHE A 28 -9.361 0.653 2.383 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -10.407 2.866 1.822 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -11.623 2.578 3.050 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -7.971 3.023 2.535 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -11.184 3.045 5.332 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -6.485 3.999 4.231 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -9.701 4.020 7.031 1.00 0.00 H new ATOM 0 HZ PHE A 28 -7.347 4.495 6.484 1.00 0.00 H new ATOM 371 N GLY A 29 -9.813 -0.036 4.774 1.00 0.00 N ATOM 372 CA GLY A 29 -10.066 -0.712 6.033 1.00 0.00 C ATOM 373 C GLY A 29 -9.983 -2.220 5.908 1.00 0.00 C ATOM 374 O GLY A 29 -9.735 -2.918 6.890 1.00 0.00 O ATOM 0 H GLY A 29 -8.851 0.277 4.641 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.345 -0.372 6.776 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.055 -0.435 6.399 1.00 0.00 H new ATOM 378 N ASN A 30 -10.194 -2.724 4.696 1.00 0.00 N ATOM 379 CA ASN A 30 -10.145 -4.160 4.447 1.00 0.00 C ATOM 380 C ASN A 30 -8.702 -4.643 4.330 1.00 0.00 C ATOM 381 O ASN A 30 -8.367 -5.418 3.434 1.00 0.00 O ATOM 382 CB ASN A 30 -10.914 -4.504 3.170 1.00 0.00 C ATOM 383 CG ASN A 30 -12.287 -3.861 3.131 1.00 0.00 C ATOM 384 OD1 ASN A 30 -12.931 -3.683 4.165 1.00 0.00 O ATOM 385 ND2 ASN A 30 -12.742 -3.509 1.934 1.00 0.00 N ATOM 0 H ASN A 30 -10.400 -2.160 3.872 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.612 -4.666 5.292 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.338 -4.178 2.304 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.020 -5.586 3.093 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.659 -3.072 1.845 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.174 -3.676 1.103 1.00 0.00 H new ATOM 392 N TRP A 31 -7.854 -4.179 5.241 1.00 0.00 N ATOM 393 CA TRP A 31 -6.447 -4.564 5.240 1.00 0.00 C ATOM 394 C TRP A 31 -6.292 -6.062 5.003 1.00 0.00 C ATOM 395 O TRP A 31 -5.328 -6.504 4.379 1.00 0.00 O ATOM 396 CB TRP A 31 -5.790 -4.175 6.566 1.00 0.00 C ATOM 397 CG TRP A 31 -5.931 -2.719 6.893 1.00 0.00 C ATOM 398 CD1 TRP A 31 -6.383 -2.182 8.065 1.00 0.00 C ATOM 399 CD2 TRP A 31 -5.620 -1.614 6.038 1.00 0.00 C ATOM 400 NE1 TRP A 31 -6.371 -0.810 7.989 1.00 0.00 N ATOM 401 CE2 TRP A 31 -5.906 -0.437 6.756 1.00 0.00 C ATOM 402 CE3 TRP A 31 -5.124 -1.504 4.735 1.00 0.00 C ATOM 403 CZ2 TRP A 31 -5.715 0.831 6.214 1.00 0.00 C ATOM 404 CZ3 TRP A 31 -4.935 -0.245 4.199 1.00 0.00 C ATOM 405 CH2 TRP A 31 -5.229 0.909 4.937 1.00 0.00 C ATOM 0 H TRP A 31 -8.116 -3.537 5.989 1.00 0.00 H new ATOM 0 HA TRP A 31 -5.952 -4.033 4.427 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.232 -4.765 7.369 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.731 -4.431 6.528 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.703 -2.752 8.925 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.661 -0.173 8.731 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.893 -2.387 4.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.942 1.722 6.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.554 -0.149 3.193 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.069 1.879 4.490 1.00 0.00 H new ATOM 416 N GLN A 32 -7.248 -6.838 5.504 1.00 0.00 N ATOM 417 CA GLN A 32 -7.216 -8.287 5.346 1.00 0.00 C ATOM 418 C GLN A 32 -7.363 -8.678 3.879 1.00 0.00 C ATOM 419 O GLN A 32 -6.511 -9.371 3.323 1.00 0.00 O ATOM 420 CB GLN A 32 -8.327 -8.937 6.172 1.00 0.00 C ATOM 421 CG GLN A 32 -8.475 -10.430 5.927 1.00 0.00 C ATOM 422 CD GLN A 32 -7.601 -11.261 6.845 1.00 0.00 C ATOM 423 OE1 GLN A 32 -7.996 -11.596 7.962 1.00 0.00 O ATOM 424 NE2 GLN A 32 -6.405 -11.599 6.377 1.00 0.00 N ATOM 0 H GLN A 32 -8.054 -6.488 6.022 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.250 -8.644 5.704 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.127 -8.769 7.230 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.273 -8.445 5.945 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.517 -10.716 6.067 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.220 -10.651 4.891 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.119 -11.299 5.445 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.773 -12.158 6.950 1.00 0.00 H new ATOM 433 N ASP A 33 -8.448 -8.230 3.258 1.00 0.00 N ATOM 434 CA ASP A 33 -8.707 -8.532 1.855 1.00 0.00 C ATOM 435 C ASP A 33 -7.568 -8.030 0.973 1.00 0.00 C ATOM 436 O ASP A 33 -7.093 -8.744 0.088 1.00 0.00 O ATOM 437 CB ASP A 33 -10.028 -7.903 1.411 1.00 0.00 C ATOM 438 CG ASP A 33 -10.712 -8.703 0.320 1.00 0.00 C ATOM 439 OD1 ASP A 33 -10.012 -9.447 -0.397 1.00 0.00 O ATOM 440 OD2 ASP A 33 -11.948 -8.584 0.182 1.00 0.00 O ATOM 0 H ASP A 33 -9.163 -7.656 3.704 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.776 -9.615 1.748 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.695 -7.821 2.269 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.843 -6.890 1.053 1.00 0.00 H new ATOM 445 N VAL A 34 -7.134 -6.798 1.218 1.00 0.00 N ATOM 446 CA VAL A 34 -6.052 -6.201 0.446 1.00 0.00 C ATOM 447 C VAL A 34 -4.771 -7.019 0.571 1.00 0.00 C ATOM 448 O VAL A 34 -4.020 -7.166 -0.393 1.00 0.00 O ATOM 449 CB VAL A 34 -5.771 -4.755 0.898 1.00 0.00 C ATOM 450 CG1 VAL A 34 -4.688 -4.126 0.035 1.00 0.00 C ATOM 451 CG2 VAL A 34 -7.046 -3.927 0.857 1.00 0.00 C ATOM 0 H VAL A 34 -7.516 -6.194 1.946 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.374 -6.192 -0.595 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.413 -4.778 1.927 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.503 -3.105 0.369 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.770 -4.708 0.122 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.013 -4.114 -1.005 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.829 -2.909 1.179 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.436 -3.910 -0.161 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.788 -4.368 1.523 1.00 0.00 H new ATOM 461 N ALA A 35 -4.529 -7.549 1.765 1.00 0.00 N ATOM 462 CA ALA A 35 -3.340 -8.355 2.016 1.00 0.00 C ATOM 463 C ALA A 35 -3.208 -9.473 0.988 1.00 0.00 C ATOM 464 O ALA A 35 -2.139 -10.061 0.831 1.00 0.00 O ATOM 465 CB ALA A 35 -3.382 -8.932 3.424 1.00 0.00 C ATOM 0 H ALA A 35 -5.140 -7.435 2.574 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.467 -7.709 1.925 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.489 -9.532 3.598 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.421 -8.119 4.149 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.267 -9.559 3.534 1.00 0.00 H new ATOM 471 N ASN A 36 -4.302 -9.762 0.290 1.00 0.00 N ATOM 472 CA ASN A 36 -4.307 -10.811 -0.723 1.00 0.00 C ATOM 473 C ASN A 36 -3.157 -10.623 -1.707 1.00 0.00 C ATOM 474 O ASN A 36 -2.279 -11.478 -1.821 1.00 0.00 O ATOM 475 CB ASN A 36 -5.640 -10.816 -1.474 1.00 0.00 C ATOM 476 CG ASN A 36 -6.711 -11.605 -0.745 1.00 0.00 C ATOM 477 OD1 ASN A 36 -7.325 -12.509 -1.312 1.00 0.00 O ATOM 478 ND2 ASN A 36 -6.940 -11.265 0.518 1.00 0.00 N ATOM 0 H ASN A 36 -5.196 -9.285 0.407 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.177 -11.769 -0.219 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.980 -9.790 -1.613 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.493 -11.240 -2.467 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.649 -11.760 1.059 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.407 -10.509 0.947 1.00 0.00 H new ATOM 485 N GLN A 37 -3.169 -9.498 -2.415 1.00 0.00 N ATOM 486 CA GLN A 37 -2.127 -9.198 -3.389 1.00 0.00 C ATOM 487 C GLN A 37 -0.932 -8.528 -2.719 1.00 0.00 C ATOM 488 O GLN A 37 0.162 -8.480 -3.282 1.00 0.00 O ATOM 489 CB GLN A 37 -2.678 -8.296 -4.496 1.00 0.00 C ATOM 490 CG GLN A 37 -3.648 -9.002 -5.429 1.00 0.00 C ATOM 491 CD GLN A 37 -3.878 -8.239 -6.718 1.00 0.00 C ATOM 492 OE1 GLN A 37 -3.187 -8.458 -7.714 1.00 0.00 O ATOM 493 NE2 GLN A 37 -4.853 -7.338 -6.707 1.00 0.00 N ATOM 0 H GLN A 37 -3.889 -8.780 -2.332 1.00 0.00 H new ATOM 0 HA GLN A 37 -1.794 -10.138 -3.828 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.180 -7.442 -4.041 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.846 -7.902 -5.080 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.264 -9.995 -5.663 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.601 -9.141 -4.919 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.401 -7.189 -5.859 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.055 -6.794 -7.546 1.00 0.00 H new ATOM 502 N MET A 38 -1.148 -8.011 -1.514 1.00 0.00 N ATOM 503 CA MET A 38 -0.088 -7.344 -0.767 1.00 0.00 C ATOM 504 C MET A 38 0.619 -8.323 0.164 1.00 0.00 C ATOM 505 O MET A 38 1.574 -7.960 0.853 1.00 0.00 O ATOM 506 CB MET A 38 -0.659 -6.176 0.039 1.00 0.00 C ATOM 507 CG MET A 38 -1.353 -5.129 -0.816 1.00 0.00 C ATOM 508 SD MET A 38 -0.250 -4.384 -2.033 1.00 0.00 S ATOM 509 CE MET A 38 1.117 -3.884 -0.989 1.00 0.00 C ATOM 0 H MET A 38 -2.047 -8.041 -1.034 1.00 0.00 H new ATOM 0 HA MET A 38 0.640 -6.960 -1.482 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.368 -6.563 0.771 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.148 -5.701 0.596 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.198 -5.587 -1.330 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.757 -4.348 -0.171 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.721 -3.142 -1.511 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.731 -3.453 -0.065 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.732 -4.753 -0.754 1.00 0.00 H new ATOM 519 N CYS A 39 0.146 -9.564 0.181 1.00 0.00 N ATOM 520 CA CYS A 39 0.733 -10.595 1.029 1.00 0.00 C ATOM 521 C CYS A 39 2.231 -10.369 1.202 1.00 0.00 C ATOM 522 O CYS A 39 2.808 -10.714 2.234 1.00 0.00 O ATOM 523 CB CYS A 39 0.479 -11.981 0.433 1.00 0.00 C ATOM 524 SG CYS A 39 -1.141 -12.673 0.840 1.00 0.00 S ATOM 0 H CYS A 39 -0.643 -9.881 -0.383 1.00 0.00 H new ATOM 0 HA CYS A 39 0.260 -10.537 2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.575 -11.922 -0.651 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.253 -12.663 0.785 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.995 -11.708 1.009 1.00 0.00 H new ATOM 530 N THR A 40 2.859 -9.789 0.183 1.00 0.00 N ATOM 531 CA THR A 40 4.290 -9.520 0.220 1.00 0.00 C ATOM 532 C THR A 40 4.691 -8.857 1.533 1.00 0.00 C ATOM 533 O THR A 40 5.871 -8.807 1.881 1.00 0.00 O ATOM 534 CB THR A 40 4.723 -8.617 -0.950 1.00 0.00 C ATOM 535 OG1 THR A 40 6.061 -8.152 -0.742 1.00 0.00 O ATOM 536 CG2 THR A 40 3.784 -7.429 -1.093 1.00 0.00 C ATOM 0 H THR A 40 2.397 -9.497 -0.678 1.00 0.00 H new ATOM 0 HA THR A 40 4.794 -10.482 0.132 1.00 0.00 H new ATOM 0 HB THR A 40 4.682 -9.205 -1.867 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.282 -8.207 0.211 1.00 0.00 H new ATOM 0 HG21 THR A 40 4.110 -6.806 -1.926 1.00 0.00 H new ATOM 0 HG22 THR A 40 2.772 -7.786 -1.282 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.797 -6.843 -0.174 1.00 0.00 H new ATOM 544 N LYS A 41 3.702 -8.350 2.261 1.00 0.00 N ATOM 545 CA LYS A 41 3.950 -7.691 3.538 1.00 0.00 C ATOM 546 C LYS A 41 2.812 -7.958 4.517 1.00 0.00 C ATOM 547 O LYS A 41 1.892 -8.721 4.224 1.00 0.00 O ATOM 548 CB LYS A 41 4.119 -6.184 3.333 1.00 0.00 C ATOM 549 CG LYS A 41 5.234 -5.823 2.367 1.00 0.00 C ATOM 550 CD LYS A 41 6.586 -5.794 3.061 1.00 0.00 C ATOM 551 CE LYS A 41 7.675 -5.270 2.138 1.00 0.00 C ATOM 552 NZ LYS A 41 8.877 -4.824 2.896 1.00 0.00 N ATOM 0 H LYS A 41 2.720 -8.383 1.988 1.00 0.00 H new ATOM 0 HA LYS A 41 4.870 -8.099 3.957 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.181 -5.769 2.964 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.318 -5.715 4.296 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.258 -6.546 1.551 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.031 -4.848 1.923 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.527 -5.165 3.949 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.845 -6.798 3.398 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.960 -6.050 1.432 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.285 -4.437 1.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.500 -4.277 2.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.582 -4.228 3.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.390 -5.655 3.254 1.00 0.00 H new ATOM 566 N THR A 42 2.879 -7.321 5.683 1.00 0.00 N ATOM 567 CA THR A 42 1.855 -7.489 6.706 1.00 0.00 C ATOM 568 C THR A 42 0.737 -6.467 6.537 1.00 0.00 C ATOM 569 O THR A 42 0.992 -5.278 6.343 1.00 0.00 O ATOM 570 CB THR A 42 2.447 -7.356 8.121 1.00 0.00 C ATOM 571 OG1 THR A 42 3.025 -6.057 8.290 1.00 0.00 O ATOM 572 CG2 THR A 42 3.503 -8.423 8.369 1.00 0.00 C ATOM 0 H THR A 42 3.632 -6.684 5.941 1.00 0.00 H new ATOM 0 HA THR A 42 1.448 -8.493 6.584 1.00 0.00 H new ATOM 0 HB THR A 42 1.641 -7.491 8.842 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.398 -5.980 9.193 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.907 -8.309 9.375 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.053 -9.411 8.269 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.307 -8.315 7.641 1.00 0.00 H new ATOM 580 N LYS A 43 -0.504 -6.936 6.612 1.00 0.00 N ATOM 581 CA LYS A 43 -1.663 -6.063 6.470 1.00 0.00 C ATOM 582 C LYS A 43 -1.429 -4.729 7.173 1.00 0.00 C ATOM 583 O LYS A 43 -1.868 -3.683 6.698 1.00 0.00 O ATOM 584 CB LYS A 43 -2.911 -6.740 7.041 1.00 0.00 C ATOM 585 CG LYS A 43 -2.855 -6.950 8.544 1.00 0.00 C ATOM 586 CD LYS A 43 -4.172 -7.487 9.081 1.00 0.00 C ATOM 587 CE LYS A 43 -5.096 -6.361 9.519 1.00 0.00 C ATOM 588 NZ LYS A 43 -6.490 -6.839 9.731 1.00 0.00 N ATOM 0 H LYS A 43 -0.733 -7.917 6.771 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.815 -5.872 5.408 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.785 -6.135 6.799 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -3.046 -7.705 6.553 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.052 -7.646 8.785 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.618 -6.007 9.036 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.663 -8.084 8.313 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.979 -8.150 9.925 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.719 -5.920 10.442 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -5.093 -5.574 8.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.089 -6.042 10.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.859 -7.237 8.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -6.497 -7.572 10.469 1.00 0.00 H new ATOM 602 N GLU A 44 -0.734 -4.776 8.305 1.00 0.00 N ATOM 603 CA GLU A 44 -0.442 -3.571 9.072 1.00 0.00 C ATOM 604 C GLU A 44 0.402 -2.597 8.254 1.00 0.00 C ATOM 605 O GLU A 44 0.148 -1.393 8.249 1.00 0.00 O ATOM 606 CB GLU A 44 0.286 -3.928 10.369 1.00 0.00 C ATOM 607 CG GLU A 44 -0.586 -4.661 11.374 1.00 0.00 C ATOM 608 CD GLU A 44 -1.473 -3.724 12.170 1.00 0.00 C ATOM 609 OE1 GLU A 44 -0.976 -3.115 13.140 1.00 0.00 O ATOM 610 OE2 GLU A 44 -2.666 -3.599 11.821 1.00 0.00 O ATOM 0 H GLU A 44 -0.363 -5.635 8.711 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.389 -3.089 9.317 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.151 -4.547 10.132 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.664 -3.014 10.827 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.208 -5.386 10.849 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.049 -5.223 12.059 1.00 0.00 H new ATOM 617 N GLU A 45 1.406 -3.128 7.564 1.00 0.00 N ATOM 618 CA GLU A 45 2.288 -2.306 6.744 1.00 0.00 C ATOM 619 C GLU A 45 1.532 -1.715 5.557 1.00 0.00 C ATOM 620 O GLU A 45 1.786 -0.580 5.149 1.00 0.00 O ATOM 621 CB GLU A 45 3.475 -3.133 6.246 1.00 0.00 C ATOM 622 CG GLU A 45 4.581 -3.292 7.276 1.00 0.00 C ATOM 623 CD GLU A 45 5.361 -2.010 7.497 1.00 0.00 C ATOM 624 OE1 GLU A 45 4.784 -1.053 8.053 1.00 0.00 O ATOM 625 OE2 GLU A 45 6.549 -1.966 7.113 1.00 0.00 O ATOM 0 H GLU A 45 1.629 -4.123 7.556 1.00 0.00 H new ATOM 0 HA GLU A 45 2.658 -1.487 7.361 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.121 -4.120 5.951 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.886 -2.662 5.353 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.148 -3.617 8.222 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.264 -4.077 6.952 1.00 0.00 H new ATOM 632 N CYS A 46 0.605 -2.491 5.008 1.00 0.00 N ATOM 633 CA CYS A 46 -0.187 -2.045 3.867 1.00 0.00 C ATOM 634 C CYS A 46 -0.940 -0.760 4.196 1.00 0.00 C ATOM 635 O CYS A 46 -1.149 0.087 3.329 1.00 0.00 O ATOM 636 CB CYS A 46 -1.174 -3.136 3.448 1.00 0.00 C ATOM 637 SG CYS A 46 -0.410 -4.747 3.150 1.00 0.00 S ATOM 0 H CYS A 46 0.383 -3.432 5.334 1.00 0.00 H new ATOM 0 HA CYS A 46 0.494 -1.843 3.040 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.932 -3.243 4.224 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.689 -2.817 2.542 1.00 0.00 H new ATOM 0 HG CYS A 46 0.206 -5.141 4.225 1.00 0.00 H new ATOM 643 N GLU A 47 -1.346 -0.625 5.455 1.00 0.00 N ATOM 644 CA GLU A 47 -2.079 0.556 5.898 1.00 0.00 C ATOM 645 C GLU A 47 -1.164 1.776 5.949 1.00 0.00 C ATOM 646 O GLU A 47 -1.337 2.729 5.190 1.00 0.00 O ATOM 647 CB GLU A 47 -2.700 0.312 7.274 1.00 0.00 C ATOM 648 CG GLU A 47 -3.167 1.582 7.965 1.00 0.00 C ATOM 649 CD GLU A 47 -3.410 1.383 9.449 1.00 0.00 C ATOM 650 OE1 GLU A 47 -2.610 0.672 10.091 1.00 0.00 O ATOM 651 OE2 GLU A 47 -4.401 1.939 9.968 1.00 0.00 O ATOM 0 H GLU A 47 -1.180 -1.318 6.185 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.874 0.750 5.178 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.547 -0.365 7.166 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.970 -0.190 7.909 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.420 2.363 7.824 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.086 1.931 7.494 1.00 0.00 H new ATOM 658 N LYS A 48 -0.189 1.739 6.852 1.00 0.00 N ATOM 659 CA LYS A 48 0.755 2.840 7.005 1.00 0.00 C ATOM 660 C LYS A 48 1.331 3.254 5.654 1.00 0.00 C ATOM 661 O LYS A 48 1.297 4.429 5.287 1.00 0.00 O ATOM 662 CB LYS A 48 1.887 2.440 7.954 1.00 0.00 C ATOM 663 CG LYS A 48 2.448 3.602 8.755 1.00 0.00 C ATOM 664 CD LYS A 48 3.027 3.138 10.081 1.00 0.00 C ATOM 665 CE LYS A 48 1.980 3.159 11.184 1.00 0.00 C ATOM 666 NZ LYS A 48 1.537 4.545 11.501 1.00 0.00 N ATOM 0 H LYS A 48 -0.032 0.958 7.489 1.00 0.00 H new ATOM 0 HA LYS A 48 0.219 3.690 7.427 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.521 1.678 8.642 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.692 1.986 7.375 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.222 4.105 8.175 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.661 4.333 8.937 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.423 2.128 9.973 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.863 3.780 10.359 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.119 2.563 10.879 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.388 2.694 12.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.197 4.585 12.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.336 5.200 11.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.768 4.820 10.857 1.00 0.00 H new ATOM 680 N HIS A 49 1.859 2.281 4.918 1.00 0.00 N ATOM 681 CA HIS A 49 2.441 2.544 3.607 1.00 0.00 C ATOM 682 C HIS A 49 1.473 3.334 2.732 1.00 0.00 C ATOM 683 O HIS A 49 1.869 4.275 2.044 1.00 0.00 O ATOM 684 CB HIS A 49 2.815 1.231 2.918 1.00 0.00 C ATOM 685 CG HIS A 49 3.531 1.420 1.617 1.00 0.00 C ATOM 686 ND1 HIS A 49 4.905 1.419 1.506 1.00 0.00 N ATOM 687 CD2 HIS A 49 3.055 1.616 0.365 1.00 0.00 C ATOM 688 CE1 HIS A 49 5.244 1.607 0.243 1.00 0.00 C ATOM 689 NE2 HIS A 49 4.139 1.729 -0.470 1.00 0.00 N ATOM 0 H HIS A 49 1.896 1.304 5.207 1.00 0.00 H new ATOM 0 HA HIS A 49 3.343 3.139 3.750 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.444 0.645 3.588 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.909 0.651 2.744 1.00 0.00 H new ATOM 0 HD1 HIS A 49 5.558 1.293 2.279 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.016 1.673 0.077 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.252 1.653 -0.141 1.00 0.00 H new ATOM 698 N TYR A 50 0.203 2.945 2.762 1.00 0.00 N ATOM 699 CA TYR A 50 -0.821 3.614 1.969 1.00 0.00 C ATOM 700 C TYR A 50 -0.995 5.062 2.415 1.00 0.00 C ATOM 701 O TYR A 50 -0.858 5.990 1.619 1.00 0.00 O ATOM 702 CB TYR A 50 -2.152 2.869 2.083 1.00 0.00 C ATOM 703 CG TYR A 50 -3.289 3.547 1.353 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.948 4.635 1.911 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.706 3.099 0.105 1.00 0.00 C ATOM 706 CE1 TYR A 50 -4.989 5.257 1.248 1.00 0.00 C ATOM 707 CE2 TYR A 50 -4.744 3.716 -0.566 1.00 0.00 C ATOM 708 CZ TYR A 50 -5.382 4.794 0.010 1.00 0.00 C ATOM 709 OH TYR A 50 -6.418 5.411 -0.654 1.00 0.00 O ATOM 0 H TYR A 50 -0.142 2.169 3.327 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.499 3.610 0.928 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.029 1.860 1.690 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.415 2.771 3.136 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.642 5.001 2.880 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.210 2.254 -0.348 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.492 6.101 1.697 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -5.054 3.356 -1.536 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.569 4.964 -1.513 1.00 0.00 H new ATOM 719 N MET A 51 -1.299 5.247 3.696 1.00 0.00 N ATOM 720 CA MET A 51 -1.492 6.582 4.251 1.00 0.00 C ATOM 721 C MET A 51 -0.172 7.345 4.301 1.00 0.00 C ATOM 722 O MET A 51 -0.151 8.557 4.517 1.00 0.00 O ATOM 723 CB MET A 51 -2.096 6.493 5.653 1.00 0.00 C ATOM 724 CG MET A 51 -3.502 5.915 5.674 1.00 0.00 C ATOM 725 SD MET A 51 -4.498 6.560 7.032 1.00 0.00 S ATOM 726 CE MET A 51 -5.591 7.673 6.152 1.00 0.00 C ATOM 0 H MET A 51 -1.417 4.489 4.369 1.00 0.00 H new ATOM 0 HA MET A 51 -2.180 7.122 3.601 1.00 0.00 H new ATOM 0 HB2 MET A 51 -1.450 5.878 6.280 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.115 7.489 6.095 1.00 0.00 H new ATOM 0 HG2 MET A 51 -3.996 6.138 4.728 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.443 4.830 5.755 1.00 0.00 H new ATOM 0 HE1 MET A 51 -6.270 8.150 6.859 1.00 0.00 H new ATOM 0 HE2 MET A 51 -5.001 8.436 5.644 1.00 0.00 H new ATOM 0 HE3 MET A 51 -6.168 7.111 5.417 1.00 0.00 H new ATOM 736 N LYS A 52 0.929 6.628 4.100 1.00 0.00 N ATOM 737 CA LYS A 52 2.254 7.237 4.121 1.00 0.00 C ATOM 738 C LYS A 52 2.467 8.117 2.894 1.00 0.00 C ATOM 739 O LYS A 52 2.813 9.293 3.014 1.00 0.00 O ATOM 740 CB LYS A 52 3.334 6.155 4.180 1.00 0.00 C ATOM 741 CG LYS A 52 4.747 6.709 4.232 1.00 0.00 C ATOM 742 CD LYS A 52 5.773 5.603 4.420 1.00 0.00 C ATOM 743 CE LYS A 52 7.120 6.161 4.854 1.00 0.00 C ATOM 744 NZ LYS A 52 8.208 5.154 4.712 1.00 0.00 N ATOM 0 H LYS A 52 0.930 5.624 3.921 1.00 0.00 H new ATOM 0 HA LYS A 52 2.326 7.862 5.011 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.164 5.532 5.058 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.238 5.509 3.307 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.960 7.252 3.311 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.828 7.425 5.050 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.414 4.895 5.167 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.890 5.051 3.487 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.359 7.041 4.256 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.061 6.488 5.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.110 5.572 5.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.993 4.325 5.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.282 4.861 3.717 1.00 0.00 H new ATOM 758 N TYR A 53 2.259 7.541 1.715 1.00 0.00 N ATOM 759 CA TYR A 53 2.430 8.274 0.466 1.00 0.00 C ATOM 760 C TYR A 53 1.098 8.835 -0.023 1.00 0.00 C ATOM 761 O TYR A 53 0.910 10.050 -0.088 1.00 0.00 O ATOM 762 CB TYR A 53 3.036 7.364 -0.604 1.00 0.00 C ATOM 763 CG TYR A 53 4.401 6.826 -0.239 1.00 0.00 C ATOM 764 CD1 TYR A 53 5.535 7.619 -0.351 1.00 0.00 C ATOM 765 CD2 TYR A 53 4.555 5.523 0.219 1.00 0.00 C ATOM 766 CE1 TYR A 53 6.784 7.131 -0.019 1.00 0.00 C ATOM 767 CE2 TYR A 53 5.800 5.027 0.554 1.00 0.00 C ATOM 768 CZ TYR A 53 6.912 5.835 0.433 1.00 0.00 C ATOM 769 OH TYR A 53 8.154 5.345 0.766 1.00 0.00 O ATOM 0 H TYR A 53 1.972 6.569 1.598 1.00 0.00 H new ATOM 0 HA TYR A 53 3.108 9.107 0.653 1.00 0.00 H new ATOM 0 HB2 TYR A 53 2.361 6.527 -0.782 1.00 0.00 H new ATOM 0 HB3 TYR A 53 3.111 7.918 -1.540 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.439 8.635 -0.704 1.00 0.00 H new ATOM 0 HD2 TYR A 53 3.687 4.888 0.315 1.00 0.00 H new ATOM 0 HE1 TYR A 53 7.656 7.762 -0.113 1.00 0.00 H new ATOM 0 HE2 TYR A 53 5.902 4.012 0.909 1.00 0.00 H new ATOM 0 HH TYR A 53 8.069 4.416 1.067 1.00 0.00 H new ATOM 779 N PHE A 54 0.176 7.941 -0.366 1.00 0.00 N ATOM 780 CA PHE A 54 -1.138 8.346 -0.849 1.00 0.00 C ATOM 781 C PHE A 54 -1.743 9.419 0.052 1.00 0.00 C ATOM 782 O PHE A 54 -1.787 10.595 -0.309 1.00 0.00 O ATOM 783 CB PHE A 54 -2.074 7.137 -0.920 1.00 0.00 C ATOM 784 CG PHE A 54 -1.544 6.018 -1.770 1.00 0.00 C ATOM 785 CD1 PHE A 54 -1.114 6.258 -3.065 1.00 0.00 C ATOM 786 CD2 PHE A 54 -1.474 4.726 -1.273 1.00 0.00 C ATOM 787 CE1 PHE A 54 -0.626 5.229 -3.849 1.00 0.00 C ATOM 788 CE2 PHE A 54 -0.988 3.694 -2.053 1.00 0.00 C ATOM 789 CZ PHE A 54 -0.562 3.946 -3.342 1.00 0.00 C ATOM 0 H PHE A 54 0.315 6.932 -0.318 1.00 0.00 H new ATOM 0 HA PHE A 54 -1.017 8.763 -1.849 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -2.250 6.764 0.089 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -3.038 7.457 -1.314 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.160 7.260 -3.466 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -1.803 4.524 -0.264 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.295 5.428 -4.857 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.941 2.691 -1.655 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.180 3.141 -3.953 1.00 0.00 H new ATOM 799 N SER A 55 -2.207 9.004 1.226 1.00 0.00 N ATOM 800 CA SER A 55 -2.813 9.928 2.178 1.00 0.00 C ATOM 801 C SER A 55 -1.780 10.428 3.182 1.00 0.00 C ATOM 802 O SER A 55 -2.024 10.440 4.388 1.00 0.00 O ATOM 803 CB SER A 55 -3.970 9.249 2.914 1.00 0.00 C ATOM 804 OG SER A 55 -4.765 10.199 3.601 1.00 0.00 O ATOM 0 H SER A 55 -2.175 8.034 1.541 1.00 0.00 H new ATOM 0 HA SER A 55 -3.197 10.783 1.622 1.00 0.00 H new ATOM 0 HB2 SER A 55 -4.587 8.701 2.201 1.00 0.00 H new ATOM 0 HB3 SER A 55 -3.577 8.519 3.622 1.00 0.00 H new ATOM 0 HG SER A 55 -4.200 10.719 4.210 1.00 0.00 H new ATOM 810 N GLY A 56 -0.623 10.842 2.675 1.00 0.00 N ATOM 811 CA GLY A 56 0.432 11.338 3.540 1.00 0.00 C ATOM 812 C GLY A 56 1.582 11.947 2.763 1.00 0.00 C ATOM 813 O GLY A 56 1.624 11.895 1.533 1.00 0.00 O ATOM 0 H GLY A 56 -0.397 10.843 1.680 1.00 0.00 H new ATOM 0 HA2 GLY A 56 0.020 12.085 4.218 1.00 0.00 H new ATOM 0 HA3 GLY A 56 0.807 10.521 4.156 1.00 0.00 H new ATOM 817 N PRO A 57 2.541 12.542 3.487 1.00 0.00 N ATOM 818 CA PRO A 57 3.714 13.176 2.877 1.00 0.00 C ATOM 819 C PRO A 57 4.671 12.158 2.265 1.00 0.00 C ATOM 820 O PRO A 57 5.155 11.257 2.950 1.00 0.00 O ATOM 821 CB PRO A 57 4.380 13.895 4.054 1.00 0.00 C ATOM 822 CG PRO A 57 3.943 13.135 5.258 1.00 0.00 C ATOM 823 CD PRO A 57 2.555 12.641 4.956 1.00 0.00 C ATOM 0 HA PRO A 57 3.439 13.837 2.055 1.00 0.00 H new ATOM 0 HB2 PRO A 57 5.466 13.892 3.957 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.068 14.938 4.109 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.618 12.303 5.460 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.947 13.771 6.143 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.360 11.677 5.426 1.00 0.00 H new ATOM 0 HD3 PRO A 57 1.794 13.332 5.320 1.00 0.00 H new ATOM 831 N SER A 58 4.939 12.309 0.972 1.00 0.00 N ATOM 832 CA SER A 58 5.835 11.400 0.267 1.00 0.00 C ATOM 833 C SER A 58 7.259 11.516 0.804 1.00 0.00 C ATOM 834 O SER A 58 7.844 12.598 0.814 1.00 0.00 O ATOM 835 CB SER A 58 5.819 11.697 -1.234 1.00 0.00 C ATOM 836 OG SER A 58 6.791 10.924 -1.917 1.00 0.00 O ATOM 0 H SER A 58 4.549 13.052 0.392 1.00 0.00 H new ATOM 0 HA SER A 58 5.484 10.382 0.433 1.00 0.00 H new ATOM 0 HB2 SER A 58 4.830 11.484 -1.640 1.00 0.00 H new ATOM 0 HB3 SER A 58 6.010 12.757 -1.400 1.00 0.00 H new ATOM 0 HG SER A 58 6.760 11.131 -2.874 1.00 0.00 H new ATOM 842 N SER A 59 7.809 10.391 1.250 1.00 0.00 N ATOM 843 CA SER A 59 9.162 10.365 1.793 1.00 0.00 C ATOM 844 C SER A 59 10.173 10.845 0.756 1.00 0.00 C ATOM 845 O SER A 59 10.330 10.237 -0.302 1.00 0.00 O ATOM 846 CB SER A 59 9.522 8.952 2.256 1.00 0.00 C ATOM 847 OG SER A 59 8.841 8.618 3.453 1.00 0.00 O ATOM 0 H SER A 59 7.339 9.486 1.246 1.00 0.00 H new ATOM 0 HA SER A 59 9.196 11.040 2.648 1.00 0.00 H new ATOM 0 HB2 SER A 59 9.266 8.234 1.476 1.00 0.00 H new ATOM 0 HB3 SER A 59 10.598 8.881 2.414 1.00 0.00 H new ATOM 0 HG SER A 59 9.384 7.991 3.974 1.00 0.00 H new ATOM 853 N GLY A 60 10.856 11.943 1.068 1.00 0.00 N ATOM 854 CA GLY A 60 11.843 12.487 0.154 1.00 0.00 C ATOM 855 C GLY A 60 12.294 13.879 0.551 1.00 0.00 C ATOM 856 O GLY A 60 13.491 14.161 0.598 1.00 0.00 O ATOM 0 H GLY A 60 10.743 12.465 1.937 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.707 11.824 0.120 1.00 0.00 H new ATOM 0 HA3 GLY A 60 11.425 12.517 -0.852 1.00 0.00 H new TER 860 GLY A 60