USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 335 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 33 THR OG1 : rot 113:sc= 1.06 USER MOD Set 1.2: A 35 THR OG1 : rot 180:sc= 0.816 USER MOD Set 1.3: A 37 HIS :FLIP no HD1:sc= -2.19 F(o=-1.9!,f=-0.31) USER MOD Set 2.1: A 26 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.216) USER MOD Set 2.2: A 28 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 17 SER OG : rot -6:sc= 0.538 USER MOD Set 3.2: A 31 HIS : no HD1:sc= -0.271 X(o=0.27,f=0.49) USER MOD Set 4.1: A 2 SER OG : rot 180:sc= 0 USER MOD Set 4.2: A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.0257 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 165:sc=-0.00627 (180deg=-0.177) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0.0675 K(o=0.068,f=-2.5!) USER MOD Single : A 34 ASN : amide:sc= -0.773 K(o=-0.77,f=-3.5!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00731 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -8.65! C(o=-8.6!,f=-14!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.510 8.082 -15.426 1.00 0.00 N ATOM 2 CA GLY A 1 -5.778 6.835 -15.299 1.00 0.00 C ATOM 3 C GLY A 1 -6.665 5.683 -14.868 1.00 0.00 C ATOM 4 O GLY A 1 -7.841 5.629 -15.227 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.260 8.541 -16.325 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.532 7.888 -15.408 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.263 8.711 -14.636 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.311 6.593 -16.254 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.974 6.961 -14.574 1.00 0.00 H new ATOM 8 N SER A 2 -6.099 4.761 -14.096 1.00 0.00 N ATOM 9 CA SER A 2 -6.846 3.601 -13.620 1.00 0.00 C ATOM 10 C SER A 2 -8.092 4.035 -12.853 1.00 0.00 C ATOM 11 O SER A 2 -7.998 4.622 -11.775 1.00 0.00 O ATOM 12 CB SER A 2 -5.961 2.730 -12.727 1.00 0.00 C ATOM 13 OG SER A 2 -4.977 2.054 -13.488 1.00 0.00 O ATOM 0 H SER A 2 -5.128 4.794 -13.787 1.00 0.00 H new ATOM 0 HA SER A 2 -7.159 3.020 -14.487 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.478 3.351 -11.972 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.577 2.004 -12.197 1.00 0.00 H new ATOM 0 HG SER A 2 -4.423 1.506 -12.894 1.00 0.00 H new ATOM 19 N SER A 3 -9.258 3.741 -13.418 1.00 0.00 N ATOM 20 CA SER A 3 -10.525 4.104 -12.791 1.00 0.00 C ATOM 21 C SER A 3 -10.848 3.160 -11.636 1.00 0.00 C ATOM 22 O SER A 3 -10.243 2.097 -11.501 1.00 0.00 O ATOM 23 CB SER A 3 -11.655 4.074 -13.820 1.00 0.00 C ATOM 24 OG SER A 3 -11.904 2.752 -14.267 1.00 0.00 O ATOM 0 H SER A 3 -9.353 3.253 -14.308 1.00 0.00 H new ATOM 0 HA SER A 3 -10.431 5.116 -12.396 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.562 4.489 -13.381 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.394 4.705 -14.669 1.00 0.00 H new ATOM 0 HG SER A 3 -12.632 2.760 -14.923 1.00 0.00 H new ATOM 30 N GLY A 4 -11.807 3.558 -10.805 1.00 0.00 N ATOM 31 CA GLY A 4 -12.194 2.738 -9.673 1.00 0.00 C ATOM 32 C GLY A 4 -11.038 2.464 -8.732 1.00 0.00 C ATOM 33 O GLY A 4 -10.138 3.291 -8.586 1.00 0.00 O ATOM 0 H GLY A 4 -12.322 4.434 -10.896 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.994 3.235 -9.125 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.596 1.792 -10.035 1.00 0.00 H new ATOM 37 N SER A 5 -11.063 1.301 -8.089 1.00 0.00 N ATOM 38 CA SER A 5 -10.011 0.923 -7.153 1.00 0.00 C ATOM 39 C SER A 5 -8.947 0.075 -7.844 1.00 0.00 C ATOM 40 O SER A 5 -9.181 -1.088 -8.174 1.00 0.00 O ATOM 41 CB SER A 5 -10.604 0.153 -5.971 1.00 0.00 C ATOM 42 OG SER A 5 -9.588 -0.277 -5.082 1.00 0.00 O ATOM 0 H SER A 5 -11.800 0.605 -8.199 1.00 0.00 H new ATOM 0 HA SER A 5 -9.541 1.835 -6.785 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.313 0.787 -5.439 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.160 -0.710 -6.337 1.00 0.00 H new ATOM 0 HG SER A 5 -9.992 -0.765 -4.335 1.00 0.00 H new ATOM 48 N SER A 6 -7.777 0.667 -8.060 1.00 0.00 N ATOM 49 CA SER A 6 -6.677 -0.031 -8.715 1.00 0.00 C ATOM 50 C SER A 6 -5.781 -0.717 -7.689 1.00 0.00 C ATOM 51 O SER A 6 -4.984 -0.070 -7.011 1.00 0.00 O ATOM 52 CB SER A 6 -5.853 0.946 -9.556 1.00 0.00 C ATOM 53 OG SER A 6 -4.828 0.272 -10.263 1.00 0.00 O ATOM 0 H SER A 6 -7.566 1.628 -7.791 1.00 0.00 H new ATOM 0 HA SER A 6 -7.101 -0.793 -9.368 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.505 1.464 -10.260 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.414 1.706 -8.910 1.00 0.00 H new ATOM 0 HG SER A 6 -4.317 0.918 -10.794 1.00 0.00 H new ATOM 59 N GLY A 7 -5.919 -2.036 -7.581 1.00 0.00 N ATOM 60 CA GLY A 7 -5.116 -2.790 -6.635 1.00 0.00 C ATOM 61 C GLY A 7 -5.409 -4.277 -6.683 1.00 0.00 C ATOM 62 O GLY A 7 -6.414 -4.699 -7.253 1.00 0.00 O ATOM 0 H GLY A 7 -6.572 -2.595 -8.131 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.060 -2.624 -6.846 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.302 -2.418 -5.627 1.00 0.00 H new ATOM 66 N GLU A 8 -4.527 -5.072 -6.084 1.00 0.00 N ATOM 67 CA GLU A 8 -4.696 -6.520 -6.064 1.00 0.00 C ATOM 68 C GLU A 8 -4.625 -7.056 -4.636 1.00 0.00 C ATOM 69 O GLU A 8 -4.350 -8.236 -4.418 1.00 0.00 O ATOM 70 CB GLU A 8 -3.627 -7.192 -6.927 1.00 0.00 C ATOM 71 CG GLU A 8 -3.439 -6.536 -8.285 1.00 0.00 C ATOM 72 CD GLU A 8 -4.339 -7.132 -9.349 1.00 0.00 C ATOM 73 OE1 GLU A 8 -5.516 -7.415 -9.042 1.00 0.00 O ATOM 74 OE2 GLU A 8 -3.866 -7.316 -10.491 1.00 0.00 O ATOM 0 H GLU A 8 -3.690 -4.738 -5.607 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.680 -6.752 -6.472 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.678 -7.177 -6.391 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.895 -8.239 -7.073 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.641 -5.468 -8.200 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.399 -6.640 -8.594 1.00 0.00 H new ATOM 81 N ASP A 9 -4.872 -6.180 -3.669 1.00 0.00 N ATOM 82 CA ASP A 9 -4.836 -6.564 -2.263 1.00 0.00 C ATOM 83 C ASP A 9 -3.726 -7.577 -2.005 1.00 0.00 C ATOM 84 O ASP A 9 -3.902 -8.525 -1.238 1.00 0.00 O ATOM 85 CB ASP A 9 -6.185 -7.146 -1.837 1.00 0.00 C ATOM 86 CG ASP A 9 -6.195 -7.578 -0.383 1.00 0.00 C ATOM 87 OD1 ASP A 9 -5.790 -6.771 0.480 1.00 0.00 O ATOM 88 OD2 ASP A 9 -6.611 -8.724 -0.109 1.00 0.00 O ATOM 0 H ASP A 9 -5.099 -5.199 -3.833 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.632 -5.671 -1.672 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.966 -6.402 -1.998 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.425 -8.001 -2.469 1.00 0.00 H new ATOM 93 N LEU A 10 -2.583 -7.373 -2.649 1.00 0.00 N ATOM 94 CA LEU A 10 -1.444 -8.270 -2.490 1.00 0.00 C ATOM 95 C LEU A 10 -1.122 -8.485 -1.015 1.00 0.00 C ATOM 96 O LEU A 10 -1.461 -7.672 -0.155 1.00 0.00 O ATOM 97 CB LEU A 10 -0.220 -7.705 -3.214 1.00 0.00 C ATOM 98 CG LEU A 10 -0.183 -7.910 -4.729 1.00 0.00 C ATOM 99 CD1 LEU A 10 1.167 -7.491 -5.291 1.00 0.00 C ATOM 100 CD2 LEU A 10 -0.480 -9.360 -5.078 1.00 0.00 C ATOM 0 H LEU A 10 -2.420 -6.594 -3.287 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.707 -9.232 -2.929 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.164 -6.636 -3.011 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.673 -8.159 -2.784 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.952 -7.283 -5.180 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.175 -7.644 -6.370 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.341 -6.437 -5.072 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.954 -8.091 -4.834 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.449 -9.487 -6.160 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.266 -10.006 -4.615 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.470 -9.628 -4.709 1.00 0.00 H new ATOM 112 N PRO A 11 -0.449 -9.605 -0.713 1.00 0.00 N ATOM 113 CA PRO A 11 -0.063 -9.952 0.659 1.00 0.00 C ATOM 114 C PRO A 11 1.025 -9.035 1.204 1.00 0.00 C ATOM 115 O PRO A 11 2.209 -9.375 1.180 1.00 0.00 O ATOM 116 CB PRO A 11 0.460 -11.385 0.528 1.00 0.00 C ATOM 117 CG PRO A 11 0.913 -11.495 -0.888 1.00 0.00 C ATOM 118 CD PRO A 11 -0.012 -10.619 -1.687 1.00 0.00 C ATOM 0 HA PRO A 11 -0.895 -9.850 1.355 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.280 -11.572 1.222 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.320 -12.113 0.752 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.948 -11.169 -0.993 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.868 -12.528 -1.233 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.498 -10.166 -2.537 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.855 -11.183 -2.085 1.00 0.00 H new ATOM 126 N LEU A 12 0.619 -7.870 1.695 1.00 0.00 N ATOM 127 CA LEU A 12 1.561 -6.902 2.249 1.00 0.00 C ATOM 128 C LEU A 12 2.569 -7.586 3.165 1.00 0.00 C ATOM 129 O LEU A 12 2.252 -8.542 3.874 1.00 0.00 O ATOM 130 CB LEU A 12 0.810 -5.814 3.019 1.00 0.00 C ATOM 131 CG LEU A 12 0.041 -4.800 2.171 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.857 -3.942 3.048 1.00 0.00 C ATOM 133 CD2 LEU A 12 1.004 -3.928 1.378 1.00 0.00 C ATOM 0 H LEU A 12 -0.356 -7.572 1.721 1.00 0.00 H new ATOM 0 HA LEU A 12 2.103 -6.444 1.421 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.107 -6.297 3.698 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.527 -5.272 3.635 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.587 -5.347 1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.396 -3.227 2.427 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.571 -4.579 3.571 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.249 -3.405 3.776 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.439 -3.212 0.780 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.658 -3.391 2.065 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.605 -4.555 0.720 1.00 0.00 H new ATOM 145 N PRO A 13 3.814 -7.086 3.154 1.00 0.00 N ATOM 146 CA PRO A 13 4.893 -7.632 3.981 1.00 0.00 C ATOM 147 C PRO A 13 4.688 -7.348 5.465 1.00 0.00 C ATOM 148 O PRO A 13 3.827 -6.560 5.857 1.00 0.00 O ATOM 149 CB PRO A 13 6.138 -6.904 3.465 1.00 0.00 C ATOM 150 CG PRO A 13 5.622 -5.630 2.893 1.00 0.00 C ATOM 151 CD PRO A 13 4.262 -5.948 2.334 1.00 0.00 C ATOM 0 HA PRO A 13 4.954 -8.718 3.906 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.849 -6.717 4.270 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.658 -7.495 2.711 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.558 -4.856 3.658 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.286 -5.255 2.114 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.584 -5.099 2.420 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.313 -6.210 1.277 1.00 0.00 H new ATOM 159 N PRO A 14 5.494 -8.006 6.311 1.00 0.00 N ATOM 160 CA PRO A 14 5.420 -7.840 7.766 1.00 0.00 C ATOM 161 C PRO A 14 5.903 -6.466 8.218 1.00 0.00 C ATOM 162 O PRO A 14 7.091 -6.156 8.137 1.00 0.00 O ATOM 163 CB PRO A 14 6.349 -8.934 8.296 1.00 0.00 C ATOM 164 CG PRO A 14 7.311 -9.185 7.186 1.00 0.00 C ATOM 165 CD PRO A 14 6.541 -8.961 5.914 1.00 0.00 C ATOM 0 HA PRO A 14 4.397 -7.916 8.133 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.864 -8.612 9.201 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.793 -9.837 8.550 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.165 -8.511 7.249 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.703 -10.201 7.231 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.176 -8.556 5.126 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.115 -9.889 5.534 1.00 0.00 H new ATOM 173 N GLY A 15 4.972 -5.643 8.695 1.00 0.00 N ATOM 174 CA GLY A 15 5.324 -4.312 9.153 1.00 0.00 C ATOM 175 C GLY A 15 4.561 -3.227 8.419 1.00 0.00 C ATOM 176 O GLY A 15 4.525 -2.078 8.860 1.00 0.00 O ATOM 0 H GLY A 15 3.982 -5.875 8.772 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.124 -4.234 10.222 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.394 -4.155 9.017 1.00 0.00 H new ATOM 180 N TRP A 16 3.950 -3.591 7.297 1.00 0.00 N ATOM 181 CA TRP A 16 3.186 -2.638 6.500 1.00 0.00 C ATOM 182 C TRP A 16 1.708 -2.674 6.877 1.00 0.00 C ATOM 183 O TRP A 16 1.206 -3.690 7.356 1.00 0.00 O ATOM 184 CB TRP A 16 3.352 -2.940 5.010 1.00 0.00 C ATOM 185 CG TRP A 16 4.662 -2.471 4.451 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.908 -2.878 4.835 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.854 -1.506 3.412 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.864 -2.223 4.095 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.243 -1.378 3.215 1.00 0.00 C ATOM 190 CE3 TRP A 16 3.989 -0.741 2.626 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.783 -0.514 2.266 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.526 0.116 1.685 1.00 0.00 C ATOM 193 CH2 TRP A 16 5.913 0.224 1.510 1.00 0.00 C ATOM 0 H TRP A 16 3.969 -4.538 6.919 1.00 0.00 H new ATOM 0 HA TRP A 16 3.570 -1.639 6.706 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.262 -4.015 4.852 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.540 -2.467 4.458 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.112 -3.606 5.606 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.872 -2.347 4.187 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.919 -0.818 2.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.851 -0.429 2.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.866 0.713 1.073 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.302 0.902 0.765 1.00 0.00 H new ATOM 204 N SER A 17 1.019 -1.560 6.659 1.00 0.00 N ATOM 205 CA SER A 17 -0.400 -1.464 6.978 1.00 0.00 C ATOM 206 C SER A 17 -1.096 -0.456 6.068 1.00 0.00 C ATOM 207 O SER A 17 -0.674 0.696 5.960 1.00 0.00 O ATOM 208 CB SER A 17 -0.588 -1.060 8.442 1.00 0.00 C ATOM 209 OG SER A 17 -0.449 0.341 8.607 1.00 0.00 O ATOM 0 H SER A 17 1.420 -0.710 6.262 1.00 0.00 H new ATOM 0 HA SER A 17 -0.850 -2.444 6.817 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.574 -1.374 8.785 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.145 -1.577 9.062 1.00 0.00 H new ATOM 0 HG SER A 17 -0.160 0.743 7.761 1.00 0.00 H new ATOM 215 N VAL A 18 -2.166 -0.899 5.414 1.00 0.00 N ATOM 216 CA VAL A 18 -2.921 -0.037 4.513 1.00 0.00 C ATOM 217 C VAL A 18 -4.066 0.654 5.245 1.00 0.00 C ATOM 218 O VAL A 18 -4.641 0.101 6.182 1.00 0.00 O ATOM 219 CB VAL A 18 -3.493 -0.833 3.324 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.600 -1.766 3.790 1.00 0.00 C ATOM 221 CG2 VAL A 18 -4.000 0.113 2.246 1.00 0.00 C ATOM 0 H VAL A 18 -2.529 -1.849 5.492 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.227 0.715 4.138 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.695 -1.440 2.897 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.992 -2.320 2.937 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.201 -2.466 4.525 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.401 -1.182 4.243 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.401 -0.465 1.413 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.785 0.747 2.658 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.178 0.736 1.893 1.00 0.00 H new ATOM 231 N ASP A 19 -4.391 1.867 4.812 1.00 0.00 N ATOM 232 CA ASP A 19 -5.468 2.636 5.425 1.00 0.00 C ATOM 233 C ASP A 19 -6.125 3.560 4.405 1.00 0.00 C ATOM 234 O ASP A 19 -5.458 4.098 3.521 1.00 0.00 O ATOM 235 CB ASP A 19 -4.934 3.452 6.603 1.00 0.00 C ATOM 236 CG ASP A 19 -5.983 3.675 7.675 1.00 0.00 C ATOM 237 OD1 ASP A 19 -6.261 2.727 8.440 1.00 0.00 O ATOM 238 OD2 ASP A 19 -6.524 4.797 7.750 1.00 0.00 O ATOM 0 H ASP A 19 -3.924 2.339 4.038 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.219 1.936 5.790 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.077 2.938 7.039 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -4.577 4.416 6.241 1.00 0.00 H new ATOM 243 N TRP A 20 -7.434 3.739 4.533 1.00 0.00 N ATOM 244 CA TRP A 20 -8.182 4.598 3.622 1.00 0.00 C ATOM 245 C TRP A 20 -8.407 5.976 4.235 1.00 0.00 C ATOM 246 O TRP A 20 -8.938 6.096 5.339 1.00 0.00 O ATOM 247 CB TRP A 20 -9.525 3.957 3.271 1.00 0.00 C ATOM 248 CG TRP A 20 -9.397 2.769 2.365 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.429 2.772 0.999 1.00 0.00 C ATOM 250 CD2 TRP A 20 -9.219 1.405 2.761 1.00 0.00 C ATOM 251 NE1 TRP A 20 -9.282 1.492 0.523 1.00 0.00 N ATOM 252 CE2 TRP A 20 -9.150 0.635 1.583 1.00 0.00 C ATOM 253 CE3 TRP A 20 -9.108 0.759 3.995 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -8.977 -0.746 1.605 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -8.936 -0.612 4.016 1.00 0.00 C ATOM 256 CH2 TRP A 20 -8.871 -1.353 2.828 1.00 0.00 C ATOM 0 H TRP A 20 -8.000 3.301 5.259 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.596 4.717 2.711 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -10.025 3.652 4.190 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.162 4.702 2.794 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.552 3.651 0.384 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.273 1.223 -0.461 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.156 1.321 4.916 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.928 -1.318 0.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.850 -1.121 4.964 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.735 -2.423 2.878 1.00 0.00 H new ATOM 267 N THR A 21 -8.000 7.014 3.511 1.00 0.00 N ATOM 268 CA THR A 21 -8.157 8.384 3.984 1.00 0.00 C ATOM 269 C THR A 21 -9.595 8.863 3.816 1.00 0.00 C ATOM 270 O THR A 21 -10.389 8.237 3.114 1.00 0.00 O ATOM 271 CB THR A 21 -7.217 9.348 3.237 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.585 9.418 1.855 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.769 8.895 3.359 1.00 0.00 C ATOM 0 H THR A 21 -7.559 6.932 2.595 1.00 0.00 H new ATOM 0 HA THR A 21 -7.898 8.384 5.043 1.00 0.00 H new ATOM 0 HB THR A 21 -7.312 10.336 3.688 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.984 10.034 1.387 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.124 9.591 2.823 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.483 8.870 4.410 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.662 7.898 2.930 1.00 0.00 H new ATOM 281 N MET A 22 -9.923 9.975 4.463 1.00 0.00 N ATOM 282 CA MET A 22 -11.266 10.538 4.382 1.00 0.00 C ATOM 283 C MET A 22 -11.751 10.583 2.937 1.00 0.00 C ATOM 284 O MET A 22 -12.816 10.057 2.613 1.00 0.00 O ATOM 285 CB MET A 22 -11.289 11.946 4.984 1.00 0.00 C ATOM 286 CG MET A 22 -10.883 11.987 6.448 1.00 0.00 C ATOM 287 SD MET A 22 -11.587 13.398 7.323 1.00 0.00 S ATOM 288 CE MET A 22 -13.290 12.873 7.498 1.00 0.00 C ATOM 0 H MET A 22 -9.278 10.505 5.049 1.00 0.00 H new ATOM 0 HA MET A 22 -11.937 9.895 4.952 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.620 12.588 4.412 1.00 0.00 H new ATOM 0 HB3 MET A 22 -12.292 12.360 4.882 1.00 0.00 H new ATOM 0 HG2 MET A 22 -11.202 11.066 6.936 1.00 0.00 H new ATOM 0 HG3 MET A 22 -9.796 12.026 6.519 1.00 0.00 H new ATOM 0 HE1 MET A 22 -13.789 13.499 8.238 1.00 0.00 H new ATOM 0 HE2 MET A 22 -13.800 12.967 6.539 1.00 0.00 H new ATOM 0 HE3 MET A 22 -13.319 11.833 7.824 1.00 0.00 H new ATOM 298 N ARG A 23 -10.963 11.213 2.072 1.00 0.00 N ATOM 299 CA ARG A 23 -11.313 11.327 0.662 1.00 0.00 C ATOM 300 C ARG A 23 -11.741 9.976 0.097 1.00 0.00 C ATOM 301 O ARG A 23 -12.705 9.886 -0.662 1.00 0.00 O ATOM 302 CB ARG A 23 -10.130 11.875 -0.138 1.00 0.00 C ATOM 303 CG ARG A 23 -10.504 12.355 -1.530 1.00 0.00 C ATOM 304 CD ARG A 23 -9.588 13.474 -1.999 1.00 0.00 C ATOM 305 NE ARG A 23 -10.127 14.172 -3.163 1.00 0.00 N ATOM 306 CZ ARG A 23 -11.034 15.141 -3.084 1.00 0.00 C ATOM 307 NH1 ARG A 23 -11.499 15.524 -1.903 1.00 0.00 N ATOM 308 NH2 ARG A 23 -11.476 15.728 -4.188 1.00 0.00 N ATOM 0 H ARG A 23 -10.078 11.652 2.323 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.151 12.019 0.577 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.682 12.701 0.413 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.370 11.099 -0.223 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.450 11.521 -2.230 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.536 12.704 -1.530 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.440 14.185 -1.187 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.609 13.062 -2.245 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.789 13.901 -4.087 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.161 15.075 -1.052 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.195 16.268 -1.846 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.120 15.436 -5.098 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.172 16.471 -4.127 1.00 0.00 H new ATOM 322 N GLY A 24 -11.016 8.926 0.473 1.00 0.00 N ATOM 323 CA GLY A 24 -11.335 7.594 -0.005 1.00 0.00 C ATOM 324 C GLY A 24 -10.200 6.975 -0.797 1.00 0.00 C ATOM 325 O GLY A 24 -10.432 6.203 -1.727 1.00 0.00 O ATOM 0 H GLY A 24 -10.213 8.975 1.100 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.573 6.954 0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.227 7.639 -0.629 1.00 0.00 H new ATOM 329 N ARG A 25 -8.969 7.316 -0.429 1.00 0.00 N ATOM 330 CA ARG A 25 -7.794 6.791 -1.114 1.00 0.00 C ATOM 331 C ARG A 25 -7.097 5.733 -0.263 1.00 0.00 C ATOM 332 O ARG A 25 -6.990 5.872 0.956 1.00 0.00 O ATOM 333 CB ARG A 25 -6.818 7.924 -1.439 1.00 0.00 C ATOM 334 CG ARG A 25 -7.207 8.728 -2.669 1.00 0.00 C ATOM 335 CD ARG A 25 -6.506 10.077 -2.696 1.00 0.00 C ATOM 336 NE ARG A 25 -6.732 10.786 -3.952 1.00 0.00 N ATOM 337 CZ ARG A 25 -6.005 10.593 -5.047 1.00 0.00 C ATOM 338 NH1 ARG A 25 -5.010 9.718 -5.040 1.00 0.00 N ATOM 339 NH2 ARG A 25 -6.274 11.277 -6.152 1.00 0.00 N ATOM 0 H ARG A 25 -8.760 7.953 0.339 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.123 6.327 -2.044 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.754 8.595 -0.582 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.824 7.504 -1.589 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.953 8.166 -3.568 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.287 8.877 -2.681 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.862 10.687 -1.866 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.436 9.932 -2.549 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.490 11.467 -3.991 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.801 9.191 -4.192 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.453 9.572 -5.882 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.039 11.951 -6.161 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.715 11.128 -6.992 1.00 0.00 H new ATOM 353 N LYS A 26 -6.624 4.675 -0.913 1.00 0.00 N ATOM 354 CA LYS A 26 -5.937 3.593 -0.219 1.00 0.00 C ATOM 355 C LYS A 26 -4.425 3.785 -0.275 1.00 0.00 C ATOM 356 O LYS A 26 -3.828 3.772 -1.352 1.00 0.00 O ATOM 357 CB LYS A 26 -6.314 2.244 -0.834 1.00 0.00 C ATOM 358 CG LYS A 26 -5.697 1.054 -0.118 1.00 0.00 C ATOM 359 CD LYS A 26 -5.671 -0.179 -1.005 1.00 0.00 C ATOM 360 CE LYS A 26 -5.775 -1.457 -0.185 1.00 0.00 C ATOM 361 NZ LYS A 26 -5.118 -2.606 -0.867 1.00 0.00 N ATOM 0 H LYS A 26 -6.704 4.544 -1.921 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.249 3.609 0.825 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.399 2.140 -0.824 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.002 2.231 -1.878 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.682 1.301 0.192 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.264 0.840 0.788 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.495 -0.134 -1.717 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.749 -0.192 -1.586 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.314 -1.302 0.791 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.825 -1.691 -0.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.815 -3.362 -1.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.734 -2.294 -1.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.345 -2.967 -0.272 1.00 0.00 H new ATOM 375 N TYR A 27 -3.812 3.961 0.890 1.00 0.00 N ATOM 376 CA TYR A 27 -2.369 4.156 0.972 1.00 0.00 C ATOM 377 C TYR A 27 -1.738 3.157 1.938 1.00 0.00 C ATOM 378 O TYR A 27 -2.327 2.810 2.962 1.00 0.00 O ATOM 379 CB TYR A 27 -2.051 5.584 1.419 1.00 0.00 C ATOM 380 CG TYR A 27 -2.396 5.857 2.866 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.717 5.990 3.273 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.399 5.981 3.827 1.00 0.00 C ATOM 383 CE1 TYR A 27 -4.038 6.240 4.594 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.709 6.230 5.150 1.00 0.00 C ATOM 385 CZ TYR A 27 -3.029 6.359 5.528 1.00 0.00 C ATOM 386 OH TYR A 27 -3.343 6.607 6.845 1.00 0.00 O ATOM 0 H TYR A 27 -4.291 3.973 1.790 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.949 3.990 -0.020 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.989 5.776 1.265 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.596 6.284 0.786 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.508 5.896 2.544 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.364 5.881 3.534 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.071 6.341 4.893 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.922 6.323 5.884 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.519 6.661 7.373 1.00 0.00 H new ATOM 396 N TYR A 28 -0.538 2.699 1.603 1.00 0.00 N ATOM 397 CA TYR A 28 0.173 1.738 2.438 1.00 0.00 C ATOM 398 C TYR A 28 1.231 2.434 3.288 1.00 0.00 C ATOM 399 O TYR A 28 2.042 3.209 2.780 1.00 0.00 O ATOM 400 CB TYR A 28 0.828 0.662 1.570 1.00 0.00 C ATOM 401 CG TYR A 28 -0.061 0.162 0.453 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.023 -0.813 0.688 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.062 0.664 -0.837 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.836 -1.274 -0.329 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.748 0.210 -1.860 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.695 -0.758 -1.600 1.00 0.00 C ATOM 407 OH TYR A 28 -2.503 -1.214 -2.617 1.00 0.00 O ATOM 0 H TYR A 28 -0.037 2.977 0.759 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.551 1.268 3.103 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.746 1.062 1.141 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.112 -0.180 2.202 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.137 -1.217 1.683 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.803 1.422 -1.043 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.577 -2.034 -0.130 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.640 0.611 -2.857 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.276 -0.748 -3.449 1.00 0.00 H new ATOM 417 N ILE A 29 1.219 2.150 4.587 1.00 0.00 N ATOM 418 CA ILE A 29 2.177 2.746 5.508 1.00 0.00 C ATOM 419 C ILE A 29 3.301 1.771 5.839 1.00 0.00 C ATOM 420 O ILE A 29 3.060 0.587 6.076 1.00 0.00 O ATOM 421 CB ILE A 29 1.497 3.192 6.818 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.266 4.048 6.512 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.480 3.960 7.689 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.821 3.936 7.559 1.00 0.00 C ATOM 0 H ILE A 29 0.556 1.510 5.024 1.00 0.00 H new ATOM 0 HA ILE A 29 2.593 3.621 5.008 1.00 0.00 H new ATOM 0 HB ILE A 29 1.174 2.306 7.364 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.571 5.091 6.426 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.140 3.754 5.544 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.986 4.268 8.610 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.330 3.321 7.929 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.830 4.842 7.152 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.663 4.569 7.278 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.153 2.900 7.629 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.431 4.258 8.524 1.00 0.00 H new ATOM 436 N ASP A 30 4.530 2.276 5.856 1.00 0.00 N ATOM 437 CA ASP A 30 5.692 1.450 6.161 1.00 0.00 C ATOM 438 C ASP A 30 6.231 1.763 7.553 1.00 0.00 C ATOM 439 O ASP A 30 6.847 2.807 7.772 1.00 0.00 O ATOM 440 CB ASP A 30 6.788 1.668 5.116 1.00 0.00 C ATOM 441 CG ASP A 30 7.776 0.519 5.064 1.00 0.00 C ATOM 442 OD1 ASP A 30 7.825 -0.265 6.035 1.00 0.00 O ATOM 443 OD2 ASP A 30 8.498 0.404 4.052 1.00 0.00 O ATOM 0 H ASP A 30 4.747 3.254 5.662 1.00 0.00 H new ATOM 0 HA ASP A 30 5.380 0.406 6.138 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.330 1.794 4.135 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.321 2.592 5.340 1.00 0.00 H new ATOM 448 N HIS A 31 5.994 0.853 8.492 1.00 0.00 N ATOM 449 CA HIS A 31 6.456 1.031 9.864 1.00 0.00 C ATOM 450 C HIS A 31 7.931 0.665 9.994 1.00 0.00 C ATOM 451 O HIS A 31 8.602 1.079 10.939 1.00 0.00 O ATOM 452 CB HIS A 31 5.620 0.180 10.821 1.00 0.00 C ATOM 453 CG HIS A 31 4.191 0.620 10.923 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.805 1.785 11.549 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.054 0.043 10.470 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.493 1.906 11.480 1.00 0.00 C ATOM 457 NE2 HIS A 31 2.012 0.862 10.830 1.00 0.00 N ATOM 0 H HIS A 31 5.485 -0.015 8.328 1.00 0.00 H new ATOM 0 HA HIS A 31 6.337 2.082 10.127 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.649 -0.858 10.490 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.073 0.212 11.812 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.980 -0.888 9.927 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.911 2.720 11.886 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.027 0.692 10.628 1.00 0.00 H new ATOM 465 N ASN A 32 8.428 -0.114 9.039 1.00 0.00 N ATOM 466 CA ASN A 32 9.823 -0.538 9.047 1.00 0.00 C ATOM 467 C ASN A 32 10.743 0.610 8.641 1.00 0.00 C ATOM 468 O ASN A 32 11.851 0.748 9.161 1.00 0.00 O ATOM 469 CB ASN A 32 10.024 -1.725 8.104 1.00 0.00 C ATOM 470 CG ASN A 32 8.887 -2.726 8.185 1.00 0.00 C ATOM 471 OD1 ASN A 32 8.746 -3.442 9.176 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.070 -2.780 7.140 1.00 0.00 N ATOM 0 H ASN A 32 7.885 -0.464 8.250 1.00 0.00 H new ATOM 0 HA ASN A 32 10.077 -0.843 10.062 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.112 -1.361 7.080 1.00 0.00 H new ATOM 0 HB3 ASN A 32 10.962 -2.224 8.347 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.287 -3.434 7.138 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.225 -2.167 6.339 1.00 0.00 H new ATOM 479 N THR A 33 10.275 1.434 7.708 1.00 0.00 N ATOM 480 CA THR A 33 11.054 2.568 7.230 1.00 0.00 C ATOM 481 C THR A 33 10.402 3.888 7.626 1.00 0.00 C ATOM 482 O THR A 33 11.025 4.946 7.550 1.00 0.00 O ATOM 483 CB THR A 33 11.223 2.530 5.699 1.00 0.00 C ATOM 484 OG1 THR A 33 9.940 2.571 5.064 1.00 0.00 O ATOM 485 CG2 THR A 33 11.968 1.278 5.268 1.00 0.00 C ATOM 0 H THR A 33 9.360 1.336 7.269 1.00 0.00 H new ATOM 0 HA THR A 33 12.036 2.496 7.697 1.00 0.00 H new ATOM 0 HB THR A 33 11.805 3.401 5.398 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.841 3.418 4.582 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.075 1.274 4.183 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.955 1.265 5.730 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.409 0.396 5.581 1.00 0.00 H new ATOM 493 N ASN A 34 9.143 3.818 8.048 1.00 0.00 N ATOM 494 CA ASN A 34 8.407 5.009 8.456 1.00 0.00 C ATOM 495 C ASN A 34 8.073 5.882 7.250 1.00 0.00 C ATOM 496 O ASN A 34 8.263 7.098 7.278 1.00 0.00 O ATOM 497 CB ASN A 34 9.219 5.813 9.473 1.00 0.00 C ATOM 498 CG ASN A 34 9.810 4.938 10.562 1.00 0.00 C ATOM 499 OD1 ASN A 34 9.518 3.745 10.642 1.00 0.00 O ATOM 500 ND2 ASN A 34 10.646 5.530 11.407 1.00 0.00 N ATOM 0 H ASN A 34 8.612 2.950 8.116 1.00 0.00 H new ATOM 0 HA ASN A 34 7.474 4.688 8.919 1.00 0.00 H new ATOM 0 HB2 ASN A 34 10.022 6.340 8.958 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.580 6.571 9.926 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.075 4.993 12.160 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.859 6.522 11.303 1.00 0.00 H new ATOM 507 N THR A 35 7.575 5.253 6.190 1.00 0.00 N ATOM 508 CA THR A 35 7.216 5.971 4.974 1.00 0.00 C ATOM 509 C THR A 35 5.946 5.399 4.352 1.00 0.00 C ATOM 510 O THR A 35 5.638 4.219 4.518 1.00 0.00 O ATOM 511 CB THR A 35 8.352 5.919 3.935 1.00 0.00 C ATOM 512 OG1 THR A 35 8.843 4.580 3.812 1.00 0.00 O ATOM 513 CG2 THR A 35 9.489 6.848 4.329 1.00 0.00 C ATOM 0 H THR A 35 7.411 4.247 6.150 1.00 0.00 H new ATOM 0 HA THR A 35 7.042 7.009 5.259 1.00 0.00 H new ATOM 0 HB THR A 35 7.952 6.248 2.976 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.564 4.556 3.149 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.279 6.794 3.580 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.118 7.871 4.392 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.886 6.546 5.298 1.00 0.00 H new ATOM 521 N THR A 36 5.212 6.244 3.634 1.00 0.00 N ATOM 522 CA THR A 36 3.977 5.822 2.987 1.00 0.00 C ATOM 523 C THR A 36 4.164 5.683 1.481 1.00 0.00 C ATOM 524 O THR A 36 5.035 6.322 0.891 1.00 0.00 O ATOM 525 CB THR A 36 2.833 6.817 3.260 1.00 0.00 C ATOM 526 OG1 THR A 36 3.329 8.159 3.219 1.00 0.00 O ATOM 527 CG2 THR A 36 2.195 6.549 4.616 1.00 0.00 C ATOM 0 H THR A 36 5.452 7.224 3.486 1.00 0.00 H new ATOM 0 HA THR A 36 3.715 4.852 3.409 1.00 0.00 H new ATOM 0 HB THR A 36 2.076 6.686 2.486 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.595 8.785 3.392 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.390 7.264 4.787 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.791 5.537 4.635 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.946 6.655 5.399 1.00 0.00 H new ATOM 535 N HIS A 37 3.341 4.842 0.862 1.00 0.00 N ATOM 536 CA HIS A 37 3.415 4.620 -0.577 1.00 0.00 C ATOM 537 C HIS A 37 2.021 4.440 -1.172 1.00 0.00 C ATOM 538 O HIS A 37 1.268 3.560 -0.758 1.00 0.00 O ATOM 539 CB HIS A 37 4.274 3.391 -0.881 1.00 0.00 C ATOM 540 CG HIS A 37 5.601 3.402 -0.187 1.00 0.00 C ATOM 541 ND1 HIS A 37 5.912 3.459 1.128 1.00 0.00 N flip ATOM 542 CD2 HIS A 37 6.803 3.354 -0.863 1.00 0.00 C flip ATOM 543 CE1 HIS A 37 7.282 3.442 1.224 1.00 0.00 C flip ATOM 544 NE2 HIS A 37 7.796 3.378 0.009 1.00 0.00 N flip ATOM 0 H HIS A 37 2.615 4.303 1.335 1.00 0.00 H new ATOM 0 HA HIS A 37 3.874 5.498 -1.032 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.728 2.494 -0.588 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.436 3.328 -1.957 1.00 0.00 H new ATOM 0 HD2 HIS A 37 6.915 3.305 -1.936 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.847 3.476 2.144 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.790 3.352 -0.218 1.00 0.00 H new ATOM 552 N TRP A 38 1.686 5.280 -2.144 1.00 0.00 N ATOM 553 CA TRP A 38 0.383 5.214 -2.796 1.00 0.00 C ATOM 554 C TRP A 38 0.162 3.849 -3.435 1.00 0.00 C ATOM 555 O TRP A 38 -0.932 3.288 -3.362 1.00 0.00 O ATOM 556 CB TRP A 38 0.263 6.313 -3.854 1.00 0.00 C ATOM 557 CG TRP A 38 0.071 7.681 -3.272 1.00 0.00 C ATOM 558 CD1 TRP A 38 0.875 8.770 -3.456 1.00 0.00 C ATOM 559 CD2 TRP A 38 -0.991 8.104 -2.412 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.375 9.844 -2.761 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.769 9.462 -2.113 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.110 7.469 -1.866 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.624 10.193 -1.293 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -2.957 8.195 -1.051 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.711 9.546 -0.771 1.00 0.00 C ATOM 0 H TRP A 38 2.298 6.015 -2.498 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.384 5.366 -2.036 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.161 6.312 -4.472 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.576 6.085 -4.511 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.771 8.784 -4.059 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.789 10.776 -2.732 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.309 6.429 -2.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.436 11.234 -1.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.823 7.713 -0.622 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.392 10.087 -0.131 1.00 0.00 H new ATOM 576 N SER A 39 1.207 3.317 -4.062 1.00 0.00 N ATOM 577 CA SER A 39 1.125 2.017 -4.717 1.00 0.00 C ATOM 578 C SER A 39 1.664 0.916 -3.809 1.00 0.00 C ATOM 579 O SER A 39 2.349 1.189 -2.822 1.00 0.00 O ATOM 580 CB SER A 39 1.904 2.035 -6.033 1.00 0.00 C ATOM 581 OG SER A 39 1.482 3.105 -6.861 1.00 0.00 O ATOM 0 H SER A 39 2.120 3.767 -4.130 1.00 0.00 H new ATOM 0 HA SER A 39 0.076 1.810 -4.927 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.970 2.129 -5.827 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.763 1.089 -6.556 1.00 0.00 H new ATOM 0 HG SER A 39 1.996 3.096 -7.695 1.00 0.00 H new ATOM 587 N HIS A 40 1.351 -0.330 -4.149 1.00 0.00 N ATOM 588 CA HIS A 40 1.804 -1.474 -3.367 1.00 0.00 C ATOM 589 C HIS A 40 3.322 -1.610 -3.431 1.00 0.00 C ATOM 590 O HIS A 40 3.945 -1.403 -4.474 1.00 0.00 O ATOM 591 CB HIS A 40 1.144 -2.758 -3.870 1.00 0.00 C ATOM 592 CG HIS A 40 0.945 -3.788 -2.802 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.902 -4.725 -2.473 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.108 -4.026 -1.986 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.445 -5.495 -1.501 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.228 -5.091 -1.187 1.00 0.00 N ATOM 0 H HIS A 40 0.785 -0.573 -4.962 1.00 0.00 H new ATOM 0 HA HIS A 40 1.515 -1.309 -2.329 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.178 -2.512 -4.310 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.757 -3.184 -4.665 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.040 -3.480 -1.967 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.977 -6.315 -1.042 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.366 -5.503 -0.468 1.00 0.00 H new ATOM 604 N PRO A 41 3.934 -1.964 -2.292 1.00 0.00 N ATOM 605 CA PRO A 41 5.387 -2.134 -2.193 1.00 0.00 C ATOM 606 C PRO A 41 5.880 -3.360 -2.954 1.00 0.00 C ATOM 607 O PRO A 41 7.026 -3.406 -3.403 1.00 0.00 O ATOM 608 CB PRO A 41 5.622 -2.308 -0.691 1.00 0.00 C ATOM 609 CG PRO A 41 4.335 -2.840 -0.164 1.00 0.00 C ATOM 610 CD PRO A 41 3.256 -2.227 -1.012 1.00 0.00 C ATOM 0 HA PRO A 41 5.926 -1.293 -2.628 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.444 -2.997 -0.496 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.881 -1.360 -0.219 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.308 -3.928 -0.225 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.204 -2.576 0.885 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.411 -2.904 -1.137 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.868 -1.311 -0.567 1.00 0.00 H new ATOM 618 N LEU A 42 5.008 -4.353 -3.097 1.00 0.00 N ATOM 619 CA LEU A 42 5.355 -5.580 -3.804 1.00 0.00 C ATOM 620 C LEU A 42 5.121 -5.428 -5.304 1.00 0.00 C ATOM 621 O LEU A 42 5.831 -6.023 -6.116 1.00 0.00 O ATOM 622 CB LEU A 42 4.533 -6.752 -3.265 1.00 0.00 C ATOM 623 CG LEU A 42 4.497 -6.904 -1.744 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.727 -8.155 -1.349 1.00 0.00 C ATOM 625 CD2 LEU A 42 5.910 -6.946 -1.180 1.00 0.00 C ATOM 0 H LEU A 42 4.056 -4.332 -2.732 1.00 0.00 H new ATOM 0 HA LEU A 42 6.414 -5.779 -3.638 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.509 -6.647 -3.624 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.928 -7.674 -3.693 1.00 0.00 H new ATOM 0 HG LEU A 42 3.983 -6.039 -1.324 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.713 -8.246 -0.263 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.705 -8.086 -1.721 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.211 -9.031 -1.780 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.866 -7.054 -0.096 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.448 -7.792 -1.608 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.430 -6.021 -1.431 1.00 0.00 H new ATOM 637 N GLU A 43 4.124 -4.626 -5.664 1.00 0.00 N ATOM 638 CA GLU A 43 3.799 -4.395 -7.067 1.00 0.00 C ATOM 639 C GLU A 43 5.007 -3.850 -7.823 1.00 0.00 C ATOM 640 O GLU A 43 5.448 -4.432 -8.814 1.00 0.00 O ATOM 641 CB GLU A 43 2.626 -3.421 -7.188 1.00 0.00 C ATOM 642 CG GLU A 43 1.266 -4.099 -7.161 1.00 0.00 C ATOM 643 CD GLU A 43 0.180 -3.253 -7.797 1.00 0.00 C ATOM 644 OE1 GLU A 43 -0.243 -2.261 -7.168 1.00 0.00 O ATOM 645 OE2 GLU A 43 -0.246 -3.584 -8.923 1.00 0.00 O ATOM 0 H GLU A 43 3.528 -4.126 -5.005 1.00 0.00 H new ATOM 0 HA GLU A 43 3.516 -5.350 -7.510 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.679 -2.699 -6.373 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.725 -2.860 -8.118 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.330 -5.054 -7.683 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.993 -4.317 -6.128 1.00 0.00 H new ATOM 652 N SER A 44 5.539 -2.728 -7.348 1.00 0.00 N ATOM 653 CA SER A 44 6.693 -2.101 -7.980 1.00 0.00 C ATOM 654 C SER A 44 7.645 -1.533 -6.931 1.00 0.00 C ATOM 655 O SER A 44 7.333 -1.508 -5.741 1.00 0.00 O ATOM 656 CB SER A 44 6.240 -0.990 -8.929 1.00 0.00 C ATOM 657 OG SER A 44 5.433 -0.041 -8.254 1.00 0.00 O ATOM 0 H SER A 44 5.188 -2.235 -6.527 1.00 0.00 H new ATOM 0 HA SER A 44 7.223 -2.863 -8.551 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.112 -0.493 -9.355 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.682 -1.422 -9.759 1.00 0.00 H new ATOM 0 HG SER A 44 5.158 0.660 -8.881 1.00 0.00 H new ATOM 663 N GLY A 45 8.809 -1.077 -7.383 1.00 0.00 N ATOM 664 CA GLY A 45 9.789 -0.515 -6.472 1.00 0.00 C ATOM 665 C GLY A 45 11.103 -1.272 -6.496 1.00 0.00 C ATOM 666 O GLY A 45 11.149 -2.469 -6.782 1.00 0.00 O ATOM 0 H GLY A 45 9.091 -1.087 -8.363 1.00 0.00 H new ATOM 0 HA2 GLY A 45 9.969 0.528 -6.734 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.386 -0.524 -5.459 1.00 0.00 H new ATOM 670 N PRO A 46 12.202 -0.567 -6.190 1.00 0.00 N ATOM 671 CA PRO A 46 13.543 -1.160 -6.170 1.00 0.00 C ATOM 672 C PRO A 46 13.729 -2.136 -5.015 1.00 0.00 C ATOM 673 O PRO A 46 13.931 -1.728 -3.871 1.00 0.00 O ATOM 674 CB PRO A 46 14.463 0.051 -6.001 1.00 0.00 C ATOM 675 CG PRO A 46 13.619 1.078 -5.329 1.00 0.00 C ATOM 676 CD PRO A 46 12.221 0.863 -5.838 1.00 0.00 C ATOM 0 HA PRO A 46 13.744 -1.743 -7.068 1.00 0.00 H new ATOM 0 HB2 PRO A 46 15.338 -0.197 -5.400 1.00 0.00 H new ATOM 0 HB3 PRO A 46 14.829 0.408 -6.964 1.00 0.00 H new ATOM 0 HG2 PRO A 46 13.661 0.969 -4.245 1.00 0.00 H new ATOM 0 HG3 PRO A 46 13.969 2.084 -5.562 1.00 0.00 H new ATOM 0 HD2 PRO A 46 11.476 1.100 -5.078 1.00 0.00 H new ATOM 0 HD3 PRO A 46 12.007 1.492 -6.702 1.00 0.00 H new ATOM 684 N SER A 47 13.661 -3.428 -5.320 1.00 0.00 N ATOM 685 CA SER A 47 13.818 -4.463 -4.306 1.00 0.00 C ATOM 686 C SER A 47 15.228 -5.045 -4.337 1.00 0.00 C ATOM 687 O SER A 47 15.895 -5.142 -3.306 1.00 0.00 O ATOM 688 CB SER A 47 12.790 -5.576 -4.518 1.00 0.00 C ATOM 689 OG SER A 47 12.874 -6.549 -3.492 1.00 0.00 O ATOM 0 H SER A 47 13.498 -3.783 -6.262 1.00 0.00 H new ATOM 0 HA SER A 47 13.653 -4.007 -3.330 1.00 0.00 H new ATOM 0 HB2 SER A 47 11.787 -5.150 -4.538 1.00 0.00 H new ATOM 0 HB3 SER A 47 12.955 -6.049 -5.486 1.00 0.00 H new ATOM 0 HG SER A 47 12.206 -7.249 -3.649 1.00 0.00 H new ATOM 695 N SER A 48 15.676 -5.430 -5.528 1.00 0.00 N ATOM 696 CA SER A 48 17.005 -6.006 -5.695 1.00 0.00 C ATOM 697 C SER A 48 18.086 -4.951 -5.479 1.00 0.00 C ATOM 698 O SER A 48 18.021 -3.856 -6.036 1.00 0.00 O ATOM 699 CB SER A 48 17.147 -6.618 -7.089 1.00 0.00 C ATOM 700 OG SER A 48 18.497 -6.947 -7.367 1.00 0.00 O ATOM 0 H SER A 48 15.138 -5.353 -6.391 1.00 0.00 H new ATOM 0 HA SER A 48 17.131 -6.789 -4.947 1.00 0.00 H new ATOM 0 HB2 SER A 48 16.529 -7.513 -7.161 1.00 0.00 H new ATOM 0 HB3 SER A 48 16.779 -5.916 -7.837 1.00 0.00 H new ATOM 0 HG SER A 48 18.561 -7.338 -8.263 1.00 0.00 H new ATOM 706 N GLY A 49 19.079 -5.289 -4.662 1.00 0.00 N ATOM 707 CA GLY A 49 20.160 -4.361 -4.385 1.00 0.00 C ATOM 708 C GLY A 49 21.518 -5.032 -4.398 1.00 0.00 C ATOM 709 O GLY A 49 22.546 -4.372 -4.249 1.00 0.00 O ATOM 0 H GLY A 49 19.154 -6.189 -4.187 1.00 0.00 H new ATOM 0 HA2 GLY A 49 20.146 -3.561 -5.125 1.00 0.00 H new ATOM 0 HA3 GLY A 49 19.996 -3.898 -3.412 1.00 0.00 H new TER 713 GLY A 49