USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 470 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 67 ASN : amide:sc= -9.88! C(o=-15!,f=-22!) USER MOD Set 1.2: A 70 ASN : amide:sc= -5.36! C(o=-15!,f=-23!) USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.141 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot -46:sc= 0.062 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.73 K(o=-1.7,f=-7.7!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -1.41 USER MOD Single : A 20 LYS NZ :NH3+ -173:sc= 0.515 (180deg=0.487) USER MOD Single : A 26 GLN :FLIP amide:sc= 0 F(o=-0.67,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.304 X(o=-0.3,f=-0.18) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 36:sc= -2.41! USER MOD Single : A 43 LYS NZ :NH3+ -159:sc=-0.00951 (180deg=-0.134) USER MOD Single : A 53 ASN : amide:sc= -0.165 X(o=-0.16,f=-0.034) USER MOD Single : A 58 THR OG1 : rot -169:sc= -0.262 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.834 -11.446 4.894 1.00 0.00 N ATOM 2 CA GLY A 1 -10.741 -10.710 3.602 1.00 0.00 C ATOM 3 C GLY A 1 -10.982 -9.218 3.844 1.00 0.00 C ATOM 4 O GLY A 1 -11.331 -8.804 4.931 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.907 -11.854 5.129 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.124 -10.790 5.647 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.536 -12.209 4.809 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.759 -10.862 3.155 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.476 -11.098 2.897 1.00 0.00 H new ATOM 8 N LYS A 2 -10.797 -8.409 2.837 1.00 0.00 N ATOM 9 CA LYS A 2 -11.014 -6.945 3.006 1.00 0.00 C ATOM 10 C LYS A 2 -11.992 -6.450 1.939 1.00 0.00 C ATOM 11 O LYS A 2 -11.677 -6.406 0.766 1.00 0.00 O ATOM 12 CB LYS A 2 -9.681 -6.210 2.853 1.00 0.00 C ATOM 13 CG LYS A 2 -8.931 -6.763 1.640 1.00 0.00 C ATOM 14 CD LYS A 2 -8.271 -8.092 2.013 1.00 0.00 C ATOM 15 CE LYS A 2 -6.771 -8.014 1.726 1.00 0.00 C ATOM 16 NZ LYS A 2 -6.047 -7.634 2.971 1.00 0.00 N ATOM 0 H LYS A 2 -10.505 -8.699 1.904 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.425 -6.751 3.997 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.855 -5.141 2.730 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.080 -6.334 3.754 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.620 -6.907 0.808 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.176 -6.050 1.309 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.440 -8.311 3.067 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.719 -8.906 1.443 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.409 -8.975 1.361 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.577 -7.282 0.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.027 -7.581 2.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.386 -6.707 3.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.223 -8.348 3.706 1.00 0.00 H new ATOM 30 N GLU A 3 -13.177 -6.075 2.335 1.00 0.00 N ATOM 31 CA GLU A 3 -14.174 -5.584 1.340 1.00 0.00 C ATOM 32 C GLU A 3 -13.927 -4.101 1.059 1.00 0.00 C ATOM 33 O GLU A 3 -14.721 -3.441 0.419 1.00 0.00 O ATOM 34 CB GLU A 3 -15.585 -5.764 1.899 1.00 0.00 C ATOM 35 CG GLU A 3 -16.138 -7.122 1.466 1.00 0.00 C ATOM 36 CD GLU A 3 -15.246 -8.235 2.018 1.00 0.00 C ATOM 37 OE1 GLU A 3 -15.174 -8.365 3.229 1.00 0.00 O ATOM 38 OE2 GLU A 3 -14.648 -8.939 1.220 1.00 0.00 O ATOM 0 H GLU A 3 -13.499 -6.087 3.303 1.00 0.00 H new ATOM 0 HA GLU A 3 -14.072 -6.153 0.416 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -15.568 -5.697 2.987 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -16.234 -4.965 1.541 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.158 -7.244 1.830 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.179 -7.180 0.378 1.00 0.00 H new ATOM 45 N CYS A 4 -12.833 -3.569 1.531 1.00 0.00 N ATOM 46 CA CYS A 4 -12.548 -2.128 1.286 1.00 0.00 C ATOM 47 C CYS A 4 -11.170 -1.980 0.635 1.00 0.00 C ATOM 48 O CYS A 4 -10.154 -2.272 1.235 1.00 0.00 O ATOM 49 CB CYS A 4 -12.570 -1.370 2.614 1.00 0.00 C ATOM 50 SG CYS A 4 -14.145 -0.492 2.784 1.00 0.00 S ATOM 0 H CYS A 4 -12.127 -4.068 2.073 1.00 0.00 H new ATOM 0 HA CYS A 4 -13.308 -1.717 0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.438 -2.065 3.443 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.741 -0.663 2.655 1.00 0.00 H new ATOM 55 N ASP A 5 -11.126 -1.526 -0.589 1.00 0.00 N ATOM 56 CA ASP A 5 -9.814 -1.359 -1.276 1.00 0.00 C ATOM 57 C ASP A 5 -9.292 0.062 -1.049 1.00 0.00 C ATOM 58 O ASP A 5 -8.197 0.402 -1.451 1.00 0.00 O ATOM 59 CB ASP A 5 -9.984 -1.606 -2.777 1.00 0.00 C ATOM 60 CG ASP A 5 -8.646 -2.046 -3.375 1.00 0.00 C ATOM 61 OD1 ASP A 5 -7.792 -1.194 -3.556 1.00 0.00 O ATOM 62 OD2 ASP A 5 -8.498 -3.228 -3.640 1.00 0.00 O ATOM 0 H ASP A 5 -11.942 -1.264 -1.142 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.101 -2.076 -0.869 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.740 -2.372 -2.947 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.334 -0.698 -3.269 1.00 0.00 H new ATOM 67 N CYS A 6 -10.063 0.895 -0.404 1.00 0.00 N ATOM 68 CA CYS A 6 -9.606 2.291 -0.150 1.00 0.00 C ATOM 69 C CYS A 6 -10.239 2.801 1.147 1.00 0.00 C ATOM 70 O CYS A 6 -11.074 2.145 1.738 1.00 0.00 O ATOM 71 CB CYS A 6 -10.020 3.186 -1.320 1.00 0.00 C ATOM 72 SG CYS A 6 -11.820 3.370 -1.339 1.00 0.00 S ATOM 0 H CYS A 6 -10.989 0.669 -0.042 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.520 2.311 -0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.546 4.163 -1.229 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.679 2.753 -2.260 1.00 0.00 H new ATOM 77 N SER A 7 -9.843 3.958 1.604 1.00 0.00 N ATOM 78 CA SER A 7 -10.420 4.490 2.872 1.00 0.00 C ATOM 79 C SER A 7 -11.149 5.811 2.609 1.00 0.00 C ATOM 80 O SER A 7 -11.703 6.411 3.509 1.00 0.00 O ATOM 81 CB SER A 7 -9.294 4.729 3.878 1.00 0.00 C ATOM 82 OG SER A 7 -9.838 4.785 5.190 1.00 0.00 O ATOM 0 H SER A 7 -9.148 4.556 1.157 1.00 0.00 H new ATOM 0 HA SER A 7 -11.129 3.765 3.271 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.556 3.929 3.812 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.776 5.660 3.647 1.00 0.00 H new ATOM 0 HG SER A 7 -10.635 5.355 5.189 1.00 0.00 H new ATOM 88 N SER A 8 -11.156 6.275 1.389 1.00 0.00 N ATOM 89 CA SER A 8 -11.852 7.560 1.092 1.00 0.00 C ATOM 90 C SER A 8 -12.975 7.320 0.075 1.00 0.00 C ATOM 91 O SER A 8 -12.771 6.653 -0.919 1.00 0.00 O ATOM 92 CB SER A 8 -10.849 8.557 0.512 1.00 0.00 C ATOM 93 OG SER A 8 -10.451 9.470 1.527 1.00 0.00 O ATOM 0 H SER A 8 -10.713 5.823 0.589 1.00 0.00 H new ATOM 0 HA SER A 8 -12.278 7.959 2.012 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.979 8.029 0.121 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.297 9.096 -0.323 1.00 0.00 H new ATOM 0 HG SER A 8 -9.806 10.109 1.158 1.00 0.00 H new ATOM 99 N PRO A 9 -14.132 7.876 0.352 1.00 0.00 N ATOM 100 CA PRO A 9 -15.306 7.742 -0.527 1.00 0.00 C ATOM 101 C PRO A 9 -15.195 8.701 -1.717 1.00 0.00 C ATOM 102 O PRO A 9 -16.020 8.695 -2.610 1.00 0.00 O ATOM 103 CB PRO A 9 -16.478 8.136 0.376 1.00 0.00 C ATOM 104 CG PRO A 9 -15.882 9.003 1.511 1.00 0.00 C ATOM 105 CD PRO A 9 -14.376 8.685 1.565 1.00 0.00 C ATOM 0 HA PRO A 9 -15.413 6.742 -0.948 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -17.230 8.692 -0.184 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -16.971 7.252 0.780 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -16.047 10.063 1.316 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -16.360 8.776 2.464 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.777 9.595 1.564 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -14.117 8.134 2.469 1.00 0.00 H new ATOM 113 N GLU A 10 -14.181 9.521 -1.739 1.00 0.00 N ATOM 114 CA GLU A 10 -14.015 10.476 -2.873 1.00 0.00 C ATOM 115 C GLU A 10 -13.061 9.876 -3.904 1.00 0.00 C ATOM 116 O GLU A 10 -12.850 10.425 -4.966 1.00 0.00 O ATOM 117 CB GLU A 10 -13.435 11.794 -2.352 1.00 0.00 C ATOM 118 CG GLU A 10 -14.200 12.968 -2.966 1.00 0.00 C ATOM 119 CD GLU A 10 -15.675 12.879 -2.574 1.00 0.00 C ATOM 120 OE1 GLU A 10 -16.009 13.339 -1.494 1.00 0.00 O ATOM 121 OE2 GLU A 10 -16.445 12.352 -3.359 1.00 0.00 O ATOM 0 H GLU A 10 -13.459 9.572 -1.020 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.984 10.663 -3.335 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.505 11.830 -1.265 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.377 11.863 -2.606 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.778 13.911 -2.620 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.100 12.953 -4.051 1.00 0.00 H new ATOM 128 N ASN A 11 -12.481 8.749 -3.595 1.00 0.00 N ATOM 129 CA ASN A 11 -11.540 8.107 -4.550 1.00 0.00 C ATOM 130 C ASN A 11 -12.340 7.289 -5.573 1.00 0.00 C ATOM 131 O ASN A 11 -13.096 6.414 -5.199 1.00 0.00 O ATOM 132 CB ASN A 11 -10.606 7.179 -3.772 1.00 0.00 C ATOM 133 CG ASN A 11 -9.207 7.222 -4.387 1.00 0.00 C ATOM 134 OD1 ASN A 11 -8.962 7.964 -5.318 1.00 0.00 O ATOM 135 ND2 ASN A 11 -8.272 6.451 -3.903 1.00 0.00 N ATOM 0 H ASN A 11 -12.620 8.245 -2.719 1.00 0.00 H new ATOM 0 HA ASN A 11 -10.957 8.867 -5.070 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.563 7.483 -2.726 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.991 6.160 -3.792 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.335 6.471 -4.306 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.478 5.828 -3.122 1.00 0.00 H new ATOM 142 N PRO A 12 -12.155 7.594 -6.834 1.00 0.00 N ATOM 143 CA PRO A 12 -12.854 6.894 -7.925 1.00 0.00 C ATOM 144 C PRO A 12 -12.201 5.534 -8.181 1.00 0.00 C ATOM 145 O PRO A 12 -12.846 4.591 -8.595 1.00 0.00 O ATOM 146 CB PRO A 12 -12.673 7.826 -9.126 1.00 0.00 C ATOM 147 CG PRO A 12 -11.434 8.699 -8.818 1.00 0.00 C ATOM 148 CD PRO A 12 -11.233 8.655 -7.291 1.00 0.00 C ATOM 0 HA PRO A 12 -13.903 6.693 -7.708 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.527 7.254 -10.043 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.558 8.445 -9.274 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.554 8.318 -9.336 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.587 9.723 -9.159 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.200 8.424 -7.032 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.470 9.614 -6.830 1.00 0.00 H new ATOM 156 N CYS A 13 -10.925 5.428 -7.933 1.00 0.00 N ATOM 157 CA CYS A 13 -10.227 4.135 -8.157 1.00 0.00 C ATOM 158 C CYS A 13 -10.955 3.024 -7.404 1.00 0.00 C ATOM 159 O CYS A 13 -10.890 1.867 -7.770 1.00 0.00 O ATOM 160 CB CYS A 13 -8.793 4.241 -7.640 1.00 0.00 C ATOM 161 SG CYS A 13 -7.746 3.098 -8.566 1.00 0.00 S ATOM 0 H CYS A 13 -10.336 6.184 -7.584 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.218 3.905 -9.223 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.427 5.262 -7.753 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.758 4.005 -6.576 1.00 0.00 H new ATOM 166 N CYS A 14 -11.646 3.360 -6.351 1.00 0.00 N ATOM 167 CA CYS A 14 -12.371 2.316 -5.578 1.00 0.00 C ATOM 168 C CYS A 14 -13.862 2.650 -5.534 1.00 0.00 C ATOM 169 O CYS A 14 -14.262 3.713 -5.106 1.00 0.00 O ATOM 170 CB CYS A 14 -11.818 2.258 -4.151 1.00 0.00 C ATOM 171 SG CYS A 14 -12.244 3.781 -3.270 1.00 0.00 S ATOM 0 H CYS A 14 -11.740 4.311 -5.993 1.00 0.00 H new ATOM 0 HA CYS A 14 -12.232 1.349 -6.061 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.229 1.396 -3.626 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.736 2.131 -4.175 1.00 0.00 H new ATOM 176 N ASP A 15 -14.689 1.741 -5.966 1.00 0.00 N ATOM 177 CA ASP A 15 -16.151 1.994 -5.938 1.00 0.00 C ATOM 178 C ASP A 15 -16.561 2.337 -4.507 1.00 0.00 C ATOM 179 O ASP A 15 -16.191 1.656 -3.572 1.00 0.00 O ATOM 180 CB ASP A 15 -16.890 0.733 -6.389 1.00 0.00 C ATOM 181 CG ASP A 15 -18.229 1.122 -7.019 1.00 0.00 C ATOM 182 OD1 ASP A 15 -18.474 2.309 -7.157 1.00 0.00 O ATOM 183 OD2 ASP A 15 -18.987 0.226 -7.353 1.00 0.00 O ATOM 0 H ASP A 15 -14.413 0.832 -6.338 1.00 0.00 H new ATOM 0 HA ASP A 15 -16.401 2.819 -6.605 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -16.284 0.182 -7.108 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -17.055 0.072 -5.538 1.00 0.00 H new ATOM 188 N ALA A 16 -17.319 3.385 -4.326 1.00 0.00 N ATOM 189 CA ALA A 16 -17.746 3.765 -2.950 1.00 0.00 C ATOM 190 C ALA A 16 -18.835 2.802 -2.478 1.00 0.00 C ATOM 191 O ALA A 16 -18.897 2.436 -1.320 1.00 0.00 O ATOM 192 CB ALA A 16 -18.297 5.191 -2.960 1.00 0.00 C ATOM 0 H ALA A 16 -17.660 3.993 -5.071 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.892 3.713 -2.275 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -18.609 5.468 -1.953 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -17.523 5.878 -3.302 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.153 5.246 -3.633 1.00 0.00 H new ATOM 198 N ALA A 17 -19.694 2.385 -3.367 1.00 0.00 N ATOM 199 CA ALA A 17 -20.777 1.443 -2.974 1.00 0.00 C ATOM 200 C ALA A 17 -20.154 0.152 -2.437 1.00 0.00 C ATOM 201 O ALA A 17 -20.586 -0.388 -1.438 1.00 0.00 O ATOM 202 CB ALA A 17 -21.641 1.127 -4.197 1.00 0.00 C ATOM 0 H ALA A 17 -19.692 2.657 -4.350 1.00 0.00 H new ATOM 0 HA ALA A 17 -21.396 1.896 -2.200 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -22.436 0.437 -3.913 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -22.080 2.048 -4.580 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -21.024 0.670 -4.971 1.00 0.00 H new ATOM 208 N THR A 18 -19.140 -0.344 -3.091 1.00 0.00 N ATOM 209 CA THR A 18 -18.487 -1.597 -2.617 1.00 0.00 C ATOM 210 C THR A 18 -17.210 -1.245 -1.848 1.00 0.00 C ATOM 211 O THR A 18 -16.639 -2.068 -1.161 1.00 0.00 O ATOM 212 CB THR A 18 -18.133 -2.472 -3.822 1.00 0.00 C ATOM 213 OG1 THR A 18 -17.083 -1.858 -4.556 1.00 0.00 O ATOM 214 CG2 THR A 18 -19.363 -2.629 -4.719 1.00 0.00 C ATOM 0 H THR A 18 -18.735 0.064 -3.933 1.00 0.00 H new ATOM 0 HA THR A 18 -19.168 -2.139 -1.961 1.00 0.00 H new ATOM 0 HB THR A 18 -17.810 -3.455 -3.478 1.00 0.00 H new ATOM 0 HG1 THR A 18 -16.853 -2.417 -5.327 1.00 0.00 H new ATOM 0 HG21 THR A 18 -19.110 -3.252 -5.577 1.00 0.00 H new ATOM 0 HG22 THR A 18 -20.168 -3.099 -4.154 1.00 0.00 H new ATOM 0 HG23 THR A 18 -19.688 -1.648 -5.066 1.00 0.00 H new ATOM 222 N CYS A 19 -16.763 -0.024 -1.959 1.00 0.00 N ATOM 223 CA CYS A 19 -15.526 0.393 -1.238 1.00 0.00 C ATOM 224 C CYS A 19 -14.328 -0.401 -1.765 1.00 0.00 C ATOM 225 O CYS A 19 -13.342 -0.578 -1.082 1.00 0.00 O ATOM 226 CB CYS A 19 -15.698 0.125 0.261 1.00 0.00 C ATOM 227 SG CYS A 19 -14.234 0.704 1.158 1.00 0.00 S ATOM 0 H CYS A 19 -17.203 0.706 -2.520 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.352 1.456 -1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.588 0.634 0.631 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.845 -0.941 0.435 1.00 0.00 H new ATOM 232 N LYS A 20 -14.398 -0.880 -2.976 1.00 0.00 N ATOM 233 CA LYS A 20 -13.251 -1.662 -3.523 1.00 0.00 C ATOM 234 C LYS A 20 -12.893 -1.159 -4.922 1.00 0.00 C ATOM 235 O LYS A 20 -13.572 -0.328 -5.485 1.00 0.00 O ATOM 236 CB LYS A 20 -13.628 -3.142 -3.592 1.00 0.00 C ATOM 237 CG LYS A 20 -13.552 -3.752 -2.191 1.00 0.00 C ATOM 238 CD LYS A 20 -12.719 -5.035 -2.235 1.00 0.00 C ATOM 239 CE LYS A 20 -11.234 -4.677 -2.333 1.00 0.00 C ATOM 240 NZ LYS A 20 -10.413 -5.849 -1.919 1.00 0.00 N ATOM 0 H LYS A 20 -15.192 -0.766 -3.607 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.389 -1.535 -2.868 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -14.635 -3.254 -3.995 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.954 -3.669 -4.267 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.105 -3.040 -1.497 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -14.555 -3.970 -1.823 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.902 -5.631 -1.341 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.014 -5.644 -3.090 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.985 -4.387 -3.354 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.012 -3.821 -1.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.412 -5.572 -1.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.726 -6.179 -0.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.527 -6.615 -2.613 1.00 0.00 H new ATOM 254 N LEU A 21 -11.825 -1.655 -5.484 1.00 0.00 N ATOM 255 CA LEU A 21 -11.419 -1.199 -6.842 1.00 0.00 C ATOM 256 C LEU A 21 -12.524 -1.521 -7.852 1.00 0.00 C ATOM 257 O LEU A 21 -12.837 -2.668 -8.102 1.00 0.00 O ATOM 258 CB LEU A 21 -10.129 -1.911 -7.255 1.00 0.00 C ATOM 259 CG LEU A 21 -8.933 -1.215 -6.602 1.00 0.00 C ATOM 260 CD1 LEU A 21 -7.799 -2.223 -6.408 1.00 0.00 C ATOM 261 CD2 LEU A 21 -8.455 -0.075 -7.505 1.00 0.00 C ATOM 0 H LEU A 21 -11.217 -2.356 -5.061 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.253 -0.122 -6.823 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.165 -2.957 -6.952 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.024 -1.897 -8.340 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.229 -0.813 -5.633 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.947 -1.727 -5.943 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.140 -3.036 -5.767 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.500 -2.625 -7.376 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.603 0.423 -7.042 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.158 -0.478 -8.473 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.263 0.643 -7.643 1.00 0.00 H new ATOM 273 N ARG A 22 -13.114 -0.512 -8.435 1.00 0.00 N ATOM 274 CA ARG A 22 -14.195 -0.749 -9.432 1.00 0.00 C ATOM 275 C ARG A 22 -13.587 -1.226 -10.757 1.00 0.00 C ATOM 276 O ARG A 22 -14.009 -2.227 -11.302 1.00 0.00 O ATOM 277 CB ARG A 22 -14.967 0.551 -9.667 1.00 0.00 C ATOM 278 CG ARG A 22 -16.469 0.266 -9.629 1.00 0.00 C ATOM 279 CD ARG A 22 -17.052 0.408 -11.037 1.00 0.00 C ATOM 280 NE ARG A 22 -18.351 -0.317 -11.114 1.00 0.00 N ATOM 281 CZ ARG A 22 -19.365 0.226 -11.731 1.00 0.00 C ATOM 282 NH1 ARG A 22 -19.163 1.159 -12.621 1.00 0.00 N ATOM 283 NH2 ARG A 22 -20.581 -0.162 -11.459 1.00 0.00 N ATOM 0 H ARG A 22 -12.892 0.469 -8.262 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.872 -1.514 -9.051 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.706 1.285 -8.904 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.692 0.981 -10.630 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -16.649 -0.740 -9.249 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.964 0.958 -8.948 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -17.197 1.461 -11.277 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.355 0.006 -11.773 1.00 0.00 H new ATOM 0 HE ARG A 22 -18.448 -1.237 -10.685 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -18.213 1.463 -12.834 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -19.955 1.584 -13.103 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -20.740 -0.891 -10.763 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -21.372 0.263 -11.942 1.00 0.00 H new ATOM 297 N PRO A 23 -12.615 -0.491 -11.241 1.00 0.00 N ATOM 298 CA PRO A 23 -11.935 -0.816 -12.507 1.00 0.00 C ATOM 299 C PRO A 23 -10.949 -1.971 -12.307 1.00 0.00 C ATOM 300 O PRO A 23 -11.060 -2.740 -11.373 1.00 0.00 O ATOM 301 CB PRO A 23 -11.209 0.482 -12.871 1.00 0.00 C ATOM 302 CG PRO A 23 -11.050 1.279 -11.555 1.00 0.00 C ATOM 303 CD PRO A 23 -12.101 0.726 -10.574 1.00 0.00 C ATOM 0 HA PRO A 23 -12.619 -1.143 -13.290 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.237 0.271 -13.317 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.779 1.053 -13.604 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -10.044 1.163 -11.151 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.203 2.344 -11.727 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -11.658 0.493 -9.606 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -12.897 1.448 -10.395 1.00 0.00 H new ATOM 311 N GLY A 24 -9.989 -2.105 -13.183 1.00 0.00 N ATOM 312 CA GLY A 24 -9.006 -3.218 -13.046 1.00 0.00 C ATOM 313 C GLY A 24 -7.737 -2.711 -12.355 1.00 0.00 C ATOM 314 O GLY A 24 -6.688 -3.317 -12.447 1.00 0.00 O ATOM 0 H GLY A 24 -9.843 -1.493 -13.986 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.444 -4.033 -12.469 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.759 -3.620 -14.029 1.00 0.00 H new ATOM 318 N ALA A 25 -7.821 -1.608 -11.664 1.00 0.00 N ATOM 319 CA ALA A 25 -6.616 -1.074 -10.969 1.00 0.00 C ATOM 320 C ALA A 25 -6.231 -2.022 -9.828 1.00 0.00 C ATOM 321 O ALA A 25 -7.079 -2.587 -9.168 1.00 0.00 O ATOM 322 CB ALA A 25 -6.926 0.316 -10.407 1.00 0.00 C ATOM 0 H ALA A 25 -8.670 -1.054 -11.551 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.787 -0.999 -11.673 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.045 0.708 -9.898 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.202 0.985 -11.222 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.752 0.246 -9.700 1.00 0.00 H new ATOM 328 N GLN A 26 -4.957 -2.214 -9.597 1.00 0.00 N ATOM 329 CA GLN A 26 -4.531 -3.138 -8.509 1.00 0.00 C ATOM 330 C GLN A 26 -4.690 -2.459 -7.147 1.00 0.00 C ATOM 331 O GLN A 26 -4.667 -3.106 -6.119 1.00 0.00 O ATOM 332 CB GLN A 26 -3.063 -3.519 -8.714 1.00 0.00 C ATOM 333 CG GLN A 26 -2.944 -5.041 -8.796 1.00 0.00 C ATOM 334 CD GLN A 26 -1.867 -5.416 -9.815 1.00 0.00 C ATOM 335 OE1 GLN A 26 -0.681 -4.879 -9.721 1.00 0.00 O flip ATOM 336 NE2 GLN A 26 -2.106 -6.206 -10.707 1.00 0.00 N flip ATOM 0 H GLN A 26 -4.197 -1.771 -10.114 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.155 -4.031 -8.537 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.681 -3.063 -9.627 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.458 -3.139 -7.891 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.691 -5.450 -7.818 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.901 -5.476 -9.086 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.032 -6.626 -10.781 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.380 -6.449 -11.381 1.00 0.00 H new ATOM 345 N CYS A 27 -4.841 -1.164 -7.122 1.00 0.00 N ATOM 346 CA CYS A 27 -4.989 -0.467 -5.813 1.00 0.00 C ATOM 347 C CYS A 27 -5.391 0.992 -6.034 1.00 0.00 C ATOM 348 O CYS A 27 -4.932 1.642 -6.951 1.00 0.00 O ATOM 349 CB CYS A 27 -3.655 -0.526 -5.065 1.00 0.00 C ATOM 350 SG CYS A 27 -2.312 -0.097 -6.199 1.00 0.00 S ATOM 0 H CYS A 27 -4.868 -0.561 -7.945 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.766 -0.958 -5.227 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.668 0.164 -4.221 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.497 -1.525 -4.658 1.00 0.00 H new ATOM 355 N GLY A 28 -6.239 1.518 -5.192 1.00 0.00 N ATOM 356 CA GLY A 28 -6.657 2.940 -5.341 1.00 0.00 C ATOM 357 C GLY A 28 -5.751 3.799 -4.473 1.00 0.00 C ATOM 358 O GLY A 28 -5.474 4.943 -4.774 1.00 0.00 O ATOM 0 H GLY A 28 -6.661 1.023 -4.406 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.587 3.249 -6.384 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.698 3.063 -5.041 1.00 0.00 H new ATOM 362 N GLU A 29 -5.278 3.245 -3.400 1.00 0.00 N ATOM 363 CA GLU A 29 -4.378 4.005 -2.503 1.00 0.00 C ATOM 364 C GLU A 29 -3.382 3.032 -1.867 1.00 0.00 C ATOM 365 O GLU A 29 -3.600 1.837 -1.854 1.00 0.00 O ATOM 366 CB GLU A 29 -5.218 4.698 -1.429 1.00 0.00 C ATOM 367 CG GLU A 29 -5.647 3.685 -0.363 1.00 0.00 C ATOM 368 CD GLU A 29 -6.283 4.424 0.815 1.00 0.00 C ATOM 369 OE1 GLU A 29 -5.706 5.407 1.252 1.00 0.00 O ATOM 370 OE2 GLU A 29 -7.336 3.997 1.258 1.00 0.00 O ATOM 0 H GLU A 29 -5.478 2.290 -3.104 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.827 4.762 -3.060 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.643 5.501 -0.968 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.097 5.155 -1.883 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.357 2.974 -0.786 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -4.785 3.111 -0.023 1.00 0.00 H new ATOM 377 N GLY A 30 -2.290 3.518 -1.345 1.00 0.00 N ATOM 378 CA GLY A 30 -1.301 2.590 -0.725 1.00 0.00 C ATOM 379 C GLY A 30 0.058 3.277 -0.602 1.00 0.00 C ATOM 380 O GLY A 30 0.322 4.273 -1.246 1.00 0.00 O ATOM 0 H GLY A 30 -2.040 4.507 -1.320 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.650 2.279 0.259 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.208 1.688 -1.330 1.00 0.00 H new ATOM 384 N LEU A 31 0.936 2.742 0.207 1.00 0.00 N ATOM 385 CA LEU A 31 2.280 3.357 0.349 1.00 0.00 C ATOM 386 C LEU A 31 3.010 3.228 -0.985 1.00 0.00 C ATOM 387 O LEU A 31 3.969 3.924 -1.252 1.00 0.00 O ATOM 388 CB LEU A 31 3.074 2.624 1.435 1.00 0.00 C ATOM 389 CG LEU A 31 3.104 3.467 2.712 1.00 0.00 C ATOM 390 CD1 LEU A 31 3.665 4.856 2.397 1.00 0.00 C ATOM 391 CD2 LEU A 31 1.684 3.604 3.265 1.00 0.00 C ATOM 0 H LEU A 31 0.777 1.908 0.772 1.00 0.00 H new ATOM 0 HA LEU A 31 2.182 4.406 0.629 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.620 1.654 1.639 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.090 2.434 1.090 1.00 0.00 H new ATOM 0 HG LEU A 31 3.738 2.980 3.453 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.686 5.455 3.307 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.677 4.759 2.003 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.033 5.344 1.656 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.704 4.204 4.175 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.050 4.090 2.523 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.285 2.615 3.491 1.00 0.00 H new ATOM 403 N CYS A 32 2.564 2.331 -1.825 1.00 0.00 N ATOM 404 CA CYS A 32 3.242 2.154 -3.139 1.00 0.00 C ATOM 405 C CYS A 32 2.227 1.870 -4.248 1.00 0.00 C ATOM 406 O CYS A 32 2.365 0.922 -4.995 1.00 0.00 O ATOM 407 CB CYS A 32 4.229 0.996 -3.045 1.00 0.00 C ATOM 408 SG CYS A 32 5.432 1.357 -1.746 1.00 0.00 S ATOM 0 H CYS A 32 1.766 1.718 -1.658 1.00 0.00 H new ATOM 0 HA CYS A 32 3.768 3.077 -3.384 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.702 0.068 -2.823 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.736 0.854 -3.999 1.00 0.00 H new ATOM 413 N CYS A 33 1.225 2.693 -4.385 1.00 0.00 N ATOM 414 CA CYS A 33 0.236 2.467 -5.474 1.00 0.00 C ATOM 415 C CYS A 33 0.324 3.627 -6.471 1.00 0.00 C ATOM 416 O CYS A 33 -0.228 4.687 -6.257 1.00 0.00 O ATOM 417 CB CYS A 33 -1.180 2.382 -4.900 1.00 0.00 C ATOM 418 SG CYS A 33 -2.322 1.922 -6.222 1.00 0.00 S ATOM 0 H CYS A 33 1.049 3.506 -3.795 1.00 0.00 H new ATOM 0 HA CYS A 33 0.460 1.526 -5.977 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.217 1.646 -4.097 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.470 3.340 -4.468 1.00 0.00 H new ATOM 423 N GLU A 34 1.021 3.431 -7.560 1.00 0.00 N ATOM 424 CA GLU A 34 1.156 4.513 -8.573 1.00 0.00 C ATOM 425 C GLU A 34 0.223 4.218 -9.740 1.00 0.00 C ATOM 426 O GLU A 34 0.141 3.101 -10.214 1.00 0.00 O ATOM 427 CB GLU A 34 2.599 4.562 -9.077 1.00 0.00 C ATOM 428 CG GLU A 34 3.421 5.482 -8.175 1.00 0.00 C ATOM 429 CD GLU A 34 4.647 5.984 -8.939 1.00 0.00 C ATOM 430 OE1 GLU A 34 4.480 6.853 -9.779 1.00 0.00 O ATOM 431 OE2 GLU A 34 5.730 5.491 -8.672 1.00 0.00 O ATOM 0 H GLU A 34 1.504 2.563 -7.790 1.00 0.00 H new ATOM 0 HA GLU A 34 0.897 5.472 -8.125 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.029 3.560 -9.081 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.625 4.924 -10.105 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.813 6.325 -7.847 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.732 4.946 -7.278 1.00 0.00 H new ATOM 438 N GLN A 35 -0.490 5.200 -10.205 1.00 0.00 N ATOM 439 CA GLN A 35 -1.422 4.956 -11.332 1.00 0.00 C ATOM 440 C GLN A 35 -2.441 3.911 -10.890 1.00 0.00 C ATOM 441 O GLN A 35 -2.925 3.122 -11.677 1.00 0.00 O ATOM 442 CB GLN A 35 -0.644 4.438 -12.543 1.00 0.00 C ATOM 443 CG GLN A 35 -0.328 5.604 -13.482 1.00 0.00 C ATOM 444 CD GLN A 35 -1.599 6.024 -14.221 1.00 0.00 C ATOM 445 OE1 GLN A 35 -2.033 5.353 -15.136 1.00 0.00 O ATOM 446 NE2 GLN A 35 -2.221 7.113 -13.860 1.00 0.00 N ATOM 0 H GLN A 35 -0.468 6.158 -9.854 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.927 5.881 -11.610 1.00 0.00 H new ATOM 0 HB2 GLN A 35 0.279 3.958 -12.218 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.228 3.682 -13.068 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.069 6.445 -12.914 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.441 5.311 -14.197 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.858 7.677 -13.092 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -3.071 7.400 -14.346 1.00 0.00 H new ATOM 455 N CYS A 36 -2.756 3.896 -9.624 1.00 0.00 N ATOM 456 CA CYS A 36 -3.728 2.898 -9.107 1.00 0.00 C ATOM 457 C CYS A 36 -3.155 1.496 -9.301 1.00 0.00 C ATOM 458 O CYS A 36 -3.871 0.515 -9.288 1.00 0.00 O ATOM 459 CB CYS A 36 -5.045 3.010 -9.871 1.00 0.00 C ATOM 460 SG CYS A 36 -6.125 4.198 -9.048 1.00 0.00 S ATOM 0 H CYS A 36 -2.379 4.536 -8.924 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.909 3.086 -8.049 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.856 3.326 -10.897 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.531 2.036 -9.922 1.00 0.00 H new ATOM 465 N LYS A 37 -1.868 1.392 -9.485 1.00 0.00 N ATOM 466 CA LYS A 37 -1.256 0.051 -9.684 1.00 0.00 C ATOM 467 C LYS A 37 -0.224 -0.207 -8.587 1.00 0.00 C ATOM 468 O LYS A 37 0.197 0.695 -7.889 1.00 0.00 O ATOM 469 CB LYS A 37 -0.579 -0.001 -11.055 1.00 0.00 C ATOM 470 CG LYS A 37 -1.408 -0.878 -11.999 1.00 0.00 C ATOM 471 CD LYS A 37 -2.547 -0.051 -12.600 1.00 0.00 C ATOM 472 CE LYS A 37 -2.349 0.071 -14.112 1.00 0.00 C ATOM 473 NZ LYS A 37 -3.670 0.280 -14.771 1.00 0.00 N ATOM 0 H LYS A 37 -1.216 2.176 -9.506 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.030 -0.715 -9.635 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.484 1.005 -11.464 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.430 -0.403 -10.960 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.775 -1.275 -12.793 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.812 -1.733 -11.457 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.506 -0.523 -12.385 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.571 0.939 -12.145 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.683 0.904 -14.336 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.875 -0.830 -14.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.536 0.363 -15.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.291 -0.529 -14.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.105 1.152 -14.407 1.00 0.00 H new ATOM 487 N PHE A 38 0.180 -1.435 -8.425 1.00 0.00 N ATOM 488 CA PHE A 38 1.177 -1.762 -7.368 1.00 0.00 C ATOM 489 C PHE A 38 2.587 -1.418 -7.858 1.00 0.00 C ATOM 490 O PHE A 38 3.021 -1.875 -8.896 1.00 0.00 O ATOM 491 CB PHE A 38 1.103 -3.258 -7.059 1.00 0.00 C ATOM 492 CG PHE A 38 -0.106 -3.555 -6.201 1.00 0.00 C ATOM 493 CD1 PHE A 38 -0.487 -2.672 -5.181 1.00 0.00 C ATOM 494 CD2 PHE A 38 -0.847 -4.721 -6.427 1.00 0.00 C ATOM 495 CE1 PHE A 38 -1.608 -2.957 -4.393 1.00 0.00 C ATOM 496 CE2 PHE A 38 -1.968 -5.004 -5.637 1.00 0.00 C ATOM 497 CZ PHE A 38 -2.347 -4.122 -4.621 1.00 0.00 C ATOM 0 H PHE A 38 -0.138 -2.229 -8.981 1.00 0.00 H new ATOM 0 HA PHE A 38 0.957 -1.183 -6.471 1.00 0.00 H new ATOM 0 HB2 PHE A 38 1.047 -3.826 -7.988 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.010 -3.576 -6.545 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.084 -1.773 -5.003 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.554 -5.403 -7.211 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.903 -2.276 -3.608 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.540 -5.903 -5.813 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.211 -4.341 -4.012 1.00 0.00 H new ATOM 507 N SER A 39 3.308 -0.623 -7.113 1.00 0.00 N ATOM 508 CA SER A 39 4.691 -0.264 -7.535 1.00 0.00 C ATOM 509 C SER A 39 5.545 -1.537 -7.560 1.00 0.00 C ATOM 510 O SER A 39 5.111 -2.567 -8.034 1.00 0.00 O ATOM 511 CB SER A 39 5.284 0.753 -6.552 1.00 0.00 C ATOM 512 OG SER A 39 4.262 1.645 -6.128 1.00 0.00 O ATOM 0 H SER A 39 2.999 -0.208 -6.234 1.00 0.00 H new ATOM 0 HA SER A 39 4.674 0.183 -8.529 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.713 0.238 -5.693 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.093 1.308 -7.028 1.00 0.00 H new ATOM 0 HG SER A 39 3.415 1.158 -6.048 1.00 0.00 H new ATOM 518 N ARG A 40 6.750 -1.488 -7.057 1.00 0.00 N ATOM 519 CA ARG A 40 7.599 -2.712 -7.069 1.00 0.00 C ATOM 520 C ARG A 40 8.091 -3.013 -5.650 1.00 0.00 C ATOM 521 O ARG A 40 8.208 -2.132 -4.821 1.00 0.00 O ATOM 522 CB ARG A 40 8.798 -2.492 -7.995 1.00 0.00 C ATOM 523 CG ARG A 40 9.797 -1.545 -7.327 1.00 0.00 C ATOM 524 CD ARG A 40 10.723 -0.948 -8.388 1.00 0.00 C ATOM 525 NE ARG A 40 11.913 -1.827 -8.562 1.00 0.00 N ATOM 526 CZ ARG A 40 13.089 -1.418 -8.169 1.00 0.00 C ATOM 527 NH1 ARG A 40 13.213 -0.792 -7.031 1.00 0.00 N ATOM 528 NH2 ARG A 40 14.138 -1.633 -8.914 1.00 0.00 N ATOM 0 H ARG A 40 7.179 -0.661 -6.642 1.00 0.00 H new ATOM 0 HA ARG A 40 7.012 -3.556 -7.431 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.278 -3.445 -8.217 1.00 0.00 H new ATOM 0 HB3 ARG A 40 8.465 -2.074 -8.945 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.266 -0.750 -6.804 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.381 -2.083 -6.581 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.191 -0.847 -9.334 1.00 0.00 H new ATOM 0 HD3 ARG A 40 11.037 0.052 -8.090 1.00 0.00 H new ATOM 0 HE ARG A 40 11.809 -2.748 -8.988 1.00 0.00 H new ATOM 0 HH11 ARG A 40 12.392 -0.623 -6.450 1.00 0.00 H new ATOM 0 HH12 ARG A 40 14.131 -0.472 -6.722 1.00 0.00 H new ATOM 0 HH21 ARG A 40 14.040 -2.121 -9.804 1.00 0.00 H new ATOM 0 HH22 ARG A 40 15.056 -1.313 -8.606 1.00 0.00 H new ATOM 542 N ALA A 41 8.377 -4.255 -5.368 1.00 0.00 N ATOM 543 CA ALA A 41 8.861 -4.624 -4.008 1.00 0.00 C ATOM 544 C ALA A 41 10.264 -4.061 -3.812 1.00 0.00 C ATOM 545 O ALA A 41 10.887 -3.592 -4.743 1.00 0.00 O ATOM 546 CB ALA A 41 8.896 -6.147 -3.870 1.00 0.00 C ATOM 0 H ALA A 41 8.296 -5.032 -6.024 1.00 0.00 H new ATOM 0 HA ALA A 41 8.189 -4.213 -3.254 1.00 0.00 H new ATOM 0 HB1 ALA A 41 9.250 -6.414 -2.874 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.894 -6.549 -4.018 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.569 -6.565 -4.619 1.00 0.00 H new ATOM 552 N GLY A 42 10.758 -4.072 -2.608 1.00 0.00 N ATOM 553 CA GLY A 42 12.107 -3.499 -2.378 1.00 0.00 C ATOM 554 C GLY A 42 11.986 -1.992 -2.577 1.00 0.00 C ATOM 555 O GLY A 42 12.939 -1.311 -2.898 1.00 0.00 O ATOM 0 H GLY A 42 10.291 -4.449 -1.783 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.458 -3.729 -1.372 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.831 -3.924 -3.073 1.00 0.00 H new ATOM 559 N LYS A 43 10.794 -1.476 -2.417 1.00 0.00 N ATOM 560 CA LYS A 43 10.577 -0.016 -2.629 1.00 0.00 C ATOM 561 C LYS A 43 10.499 0.708 -1.277 1.00 0.00 C ATOM 562 O LYS A 43 9.658 0.422 -0.451 1.00 0.00 O ATOM 563 CB LYS A 43 9.277 0.168 -3.436 1.00 0.00 C ATOM 564 CG LYS A 43 8.564 1.464 -3.042 1.00 0.00 C ATOM 565 CD LYS A 43 7.834 2.036 -4.259 1.00 0.00 C ATOM 566 CE LYS A 43 8.391 3.423 -4.584 1.00 0.00 C ATOM 567 NZ LYS A 43 8.020 4.377 -3.500 1.00 0.00 N ATOM 0 H LYS A 43 9.963 -2.003 -2.149 1.00 0.00 H new ATOM 0 HA LYS A 43 11.410 0.416 -3.184 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.506 0.184 -4.502 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.616 -0.681 -3.265 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.855 1.271 -2.237 1.00 0.00 H new ATOM 0 HG3 LYS A 43 9.286 2.188 -2.664 1.00 0.00 H new ATOM 0 HD2 LYS A 43 7.958 1.373 -5.115 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.765 2.100 -4.058 1.00 0.00 H new ATOM 0 HE2 LYS A 43 9.475 3.376 -4.686 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.996 3.770 -5.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.072 5.351 -3.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.051 4.178 -3.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.678 4.269 -2.702 1.00 0.00 H new ATOM 581 N ILE A 44 11.376 1.650 -1.054 1.00 0.00 N ATOM 582 CA ILE A 44 11.364 2.399 0.235 1.00 0.00 C ATOM 583 C ILE A 44 9.975 2.990 0.484 1.00 0.00 C ATOM 584 O ILE A 44 9.691 4.112 0.115 1.00 0.00 O ATOM 585 CB ILE A 44 12.392 3.532 0.175 1.00 0.00 C ATOM 586 CG1 ILE A 44 12.210 4.463 1.376 1.00 0.00 C ATOM 587 CG2 ILE A 44 12.195 4.332 -1.111 1.00 0.00 C ATOM 588 CD1 ILE A 44 12.688 3.760 2.645 1.00 0.00 C ATOM 0 H ILE A 44 12.102 1.934 -1.712 1.00 0.00 H new ATOM 0 HA ILE A 44 11.614 1.716 1.047 1.00 0.00 H new ATOM 0 HB ILE A 44 13.394 3.104 0.195 1.00 0.00 H new ATOM 0 HG12 ILE A 44 12.773 5.384 1.224 1.00 0.00 H new ATOM 0 HG13 ILE A 44 11.161 4.743 1.476 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.927 5.139 -1.153 1.00 0.00 H new ATOM 0 HG22 ILE A 44 12.327 3.676 -1.971 1.00 0.00 H new ATOM 0 HG23 ILE A 44 11.190 4.753 -1.127 1.00 0.00 H new ATOM 0 HD11 ILE A 44 12.558 4.424 3.500 1.00 0.00 H new ATOM 0 HD12 ILE A 44 12.106 2.852 2.799 1.00 0.00 H new ATOM 0 HD13 ILE A 44 13.742 3.502 2.543 1.00 0.00 H new ATOM 600 N CYS A 45 9.113 2.248 1.118 1.00 0.00 N ATOM 601 CA CYS A 45 7.745 2.767 1.409 1.00 0.00 C ATOM 602 C CYS A 45 7.848 3.883 2.448 1.00 0.00 C ATOM 603 O CYS A 45 7.177 4.893 2.362 1.00 0.00 O ATOM 604 CB CYS A 45 6.886 1.639 1.976 1.00 0.00 C ATOM 605 SG CYS A 45 7.812 0.802 3.285 1.00 0.00 S ATOM 0 H CYS A 45 9.296 1.301 1.449 1.00 0.00 H new ATOM 0 HA CYS A 45 7.294 3.148 0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.952 2.038 2.371 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.623 0.932 1.189 1.00 0.00 H new ATOM 610 N ARG A 46 8.683 3.703 3.433 1.00 0.00 N ATOM 611 CA ARG A 46 8.837 4.742 4.487 1.00 0.00 C ATOM 612 C ARG A 46 10.238 4.642 5.093 1.00 0.00 C ATOM 613 O ARG A 46 10.957 3.691 4.861 1.00 0.00 O ATOM 614 CB ARG A 46 7.788 4.514 5.580 1.00 0.00 C ATOM 615 CG ARG A 46 6.705 5.591 5.484 1.00 0.00 C ATOM 616 CD ARG A 46 5.325 4.942 5.618 1.00 0.00 C ATOM 617 NE ARG A 46 5.022 4.718 7.060 1.00 0.00 N ATOM 618 CZ ARG A 46 3.814 4.918 7.512 1.00 0.00 C ATOM 619 NH1 ARG A 46 2.882 4.032 7.298 1.00 0.00 N ATOM 620 NH2 ARG A 46 3.540 6.006 8.180 1.00 0.00 N ATOM 0 H ARG A 46 9.268 2.876 3.553 1.00 0.00 H new ATOM 0 HA ARG A 46 8.699 5.732 4.052 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.343 3.525 5.470 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.259 4.544 6.562 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.846 6.335 6.268 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.781 6.114 4.531 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.565 5.582 5.170 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.302 3.995 5.079 1.00 0.00 H new ATOM 0 HE ARG A 46 5.759 4.408 7.694 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.097 3.182 6.777 1.00 0.00 H new ATOM 0 HH12 ARG A 46 1.938 4.189 7.652 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.270 6.699 8.348 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.596 6.163 8.534 1.00 0.00 H new ATOM 634 N ILE A 47 10.634 5.616 5.867 1.00 0.00 N ATOM 635 CA ILE A 47 11.991 5.571 6.482 1.00 0.00 C ATOM 636 C ILE A 47 11.894 4.978 7.894 1.00 0.00 C ATOM 637 O ILE A 47 10.848 4.528 8.317 1.00 0.00 O ATOM 638 CB ILE A 47 12.568 6.994 6.537 1.00 0.00 C ATOM 639 CG1 ILE A 47 14.096 6.924 6.578 1.00 0.00 C ATOM 640 CG2 ILE A 47 12.060 7.724 7.783 1.00 0.00 C ATOM 641 CD1 ILE A 47 14.673 7.676 5.378 1.00 0.00 C ATOM 0 H ILE A 47 10.078 6.439 6.099 1.00 0.00 H new ATOM 0 HA ILE A 47 12.650 4.943 5.883 1.00 0.00 H new ATOM 0 HB ILE A 47 12.247 7.540 5.650 1.00 0.00 H new ATOM 0 HG12 ILE A 47 14.466 7.360 7.506 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.424 5.885 6.561 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.476 8.731 7.810 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.972 7.782 7.753 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.369 7.180 8.675 1.00 0.00 H new ATOM 0 HD11 ILE A 47 15.761 7.626 5.407 1.00 0.00 H new ATOM 0 HD12 ILE A 47 14.313 7.220 4.456 1.00 0.00 H new ATOM 0 HD13 ILE A 47 14.356 8.718 5.415 1.00 0.00 H new ATOM 653 N ALA A 48 12.977 4.975 8.624 1.00 0.00 N ATOM 654 CA ALA A 48 12.945 4.415 10.005 1.00 0.00 C ATOM 655 C ALA A 48 13.289 5.518 11.010 1.00 0.00 C ATOM 656 O ALA A 48 13.262 6.690 10.689 1.00 0.00 O ATOM 657 CB ALA A 48 13.962 3.277 10.114 1.00 0.00 C ATOM 0 H ALA A 48 13.882 5.336 8.323 1.00 0.00 H new ATOM 0 HA ALA A 48 11.949 4.030 10.223 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.941 2.866 11.123 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.711 2.495 9.398 1.00 0.00 H new ATOM 0 HB3 ALA A 48 14.960 3.659 9.899 1.00 0.00 H new ATOM 663 N ARG A 49 13.610 5.159 12.225 1.00 0.00 N ATOM 664 CA ARG A 49 13.948 6.198 13.241 1.00 0.00 C ATOM 665 C ARG A 49 15.397 6.026 13.698 1.00 0.00 C ATOM 666 O ARG A 49 16.064 6.979 14.047 1.00 0.00 O ATOM 667 CB ARG A 49 13.012 6.063 14.444 1.00 0.00 C ATOM 668 CG ARG A 49 13.440 7.045 15.537 1.00 0.00 C ATOM 669 CD ARG A 49 12.201 7.699 16.153 1.00 0.00 C ATOM 670 NE ARG A 49 11.391 6.663 16.854 1.00 0.00 N ATOM 671 CZ ARG A 49 10.292 7.001 17.472 1.00 0.00 C ATOM 672 NH1 ARG A 49 10.351 7.707 18.568 1.00 0.00 N ATOM 673 NH2 ARG A 49 9.136 6.633 16.994 1.00 0.00 N ATOM 0 H ARG A 49 13.653 4.195 12.557 1.00 0.00 H new ATOM 0 HA ARG A 49 13.828 7.186 12.796 1.00 0.00 H new ATOM 0 HB2 ARG A 49 11.984 6.264 14.143 1.00 0.00 H new ATOM 0 HB3 ARG A 49 13.039 5.043 14.826 1.00 0.00 H new ATOM 0 HG2 ARG A 49 14.009 6.523 16.307 1.00 0.00 H new ATOM 0 HG3 ARG A 49 14.096 7.808 15.118 1.00 0.00 H new ATOM 0 HD2 ARG A 49 12.498 8.479 16.854 1.00 0.00 H new ATOM 0 HD3 ARG A 49 11.605 8.178 15.376 1.00 0.00 H new ATOM 0 HE ARG A 49 11.695 5.689 16.851 1.00 0.00 H new ATOM 0 HH11 ARG A 49 11.256 7.994 18.941 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.492 7.971 19.051 1.00 0.00 H new ATOM 0 HH21 ARG A 49 9.091 6.081 16.137 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.277 6.897 17.477 1.00 0.00 H new ATOM 687 N GLY A 50 15.888 4.821 13.693 1.00 0.00 N ATOM 688 CA GLY A 50 17.298 4.593 14.123 1.00 0.00 C ATOM 689 C GLY A 50 17.408 3.269 14.880 1.00 0.00 C ATOM 690 O GLY A 50 17.184 3.207 16.072 1.00 0.00 O ATOM 0 H GLY A 50 15.378 3.984 13.411 1.00 0.00 H new ATOM 0 HA2 GLY A 50 17.954 4.579 13.253 1.00 0.00 H new ATOM 0 HA3 GLY A 50 17.630 5.413 14.759 1.00 0.00 H new ATOM 694 N ASP A 51 17.764 2.221 14.185 1.00 0.00 N ATOM 695 CA ASP A 51 17.916 0.875 14.821 1.00 0.00 C ATOM 696 C ASP A 51 17.652 -0.198 13.766 1.00 0.00 C ATOM 697 O ASP A 51 18.355 -1.184 13.671 1.00 0.00 O ATOM 698 CB ASP A 51 16.922 0.701 15.973 1.00 0.00 C ATOM 699 CG ASP A 51 17.619 1.007 17.302 1.00 0.00 C ATOM 700 OD1 ASP A 51 18.628 0.380 17.577 1.00 0.00 O ATOM 701 OD2 ASP A 51 17.130 1.863 18.021 1.00 0.00 O ATOM 0 H ASP A 51 17.960 2.240 13.184 1.00 0.00 H new ATOM 0 HA ASP A 51 18.927 0.784 15.219 1.00 0.00 H new ATOM 0 HB2 ASP A 51 16.070 1.367 15.836 1.00 0.00 H new ATOM 0 HB3 ASP A 51 16.533 -0.317 15.981 1.00 0.00 H new ATOM 706 N TRP A 52 16.644 0.000 12.970 1.00 0.00 N ATOM 707 CA TRP A 52 16.319 -0.989 11.904 1.00 0.00 C ATOM 708 C TRP A 52 16.464 -0.316 10.538 1.00 0.00 C ATOM 709 O TRP A 52 16.400 0.892 10.423 1.00 0.00 O ATOM 710 CB TRP A 52 14.880 -1.485 12.084 1.00 0.00 C ATOM 711 CG TRP A 52 13.933 -0.340 11.921 1.00 0.00 C ATOM 712 CD1 TRP A 52 13.295 -0.017 10.772 1.00 0.00 C ATOM 713 CD2 TRP A 52 13.506 0.637 12.914 1.00 0.00 C ATOM 714 NE1 TRP A 52 12.510 1.100 10.996 1.00 0.00 N ATOM 715 CE2 TRP A 52 12.606 1.540 12.300 1.00 0.00 C ATOM 716 CE3 TRP A 52 13.812 0.826 14.273 1.00 0.00 C ATOM 717 CZ2 TRP A 52 12.029 2.593 13.012 1.00 0.00 C ATOM 718 CZ3 TRP A 52 13.233 1.884 14.992 1.00 0.00 C ATOM 719 CH2 TRP A 52 12.345 2.767 14.362 1.00 0.00 C ATOM 0 H TRP A 52 16.025 0.810 13.010 1.00 0.00 H new ATOM 0 HA TRP A 52 17.000 -1.838 11.969 1.00 0.00 H new ATOM 0 HB2 TRP A 52 14.658 -2.261 11.352 1.00 0.00 H new ATOM 0 HB3 TRP A 52 14.759 -1.933 13.070 1.00 0.00 H new ATOM 0 HD1 TRP A 52 13.384 -0.545 9.834 1.00 0.00 H new ATOM 0 HE1 TRP A 52 11.931 1.544 10.284 1.00 0.00 H new ATOM 0 HE3 TRP A 52 14.497 0.153 14.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 11.343 3.269 12.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 13.473 2.018 16.036 1.00 0.00 H new ATOM 0 HH2 TRP A 52 11.906 3.581 14.919 1.00 0.00 H new ATOM 730 N ASN A 53 16.664 -1.082 9.501 1.00 0.00 N ATOM 731 CA ASN A 53 16.819 -0.475 8.148 1.00 0.00 C ATOM 732 C ASN A 53 15.572 0.344 7.805 1.00 0.00 C ATOM 733 O ASN A 53 14.706 0.549 8.631 1.00 0.00 O ATOM 734 CB ASN A 53 17.001 -1.584 7.110 1.00 0.00 C ATOM 735 CG ASN A 53 18.142 -1.212 6.161 1.00 0.00 C ATOM 736 OD1 ASN A 53 17.965 -1.183 4.960 1.00 0.00 O ATOM 737 ND2 ASN A 53 19.316 -0.923 6.655 1.00 0.00 N ATOM 0 H ASN A 53 16.727 -2.100 9.531 1.00 0.00 H new ATOM 0 HA ASN A 53 17.692 0.177 8.143 1.00 0.00 H new ATOM 0 HB2 ASN A 53 17.220 -2.529 7.607 1.00 0.00 H new ATOM 0 HB3 ASN A 53 16.078 -1.726 6.548 1.00 0.00 H new ATOM 0 HD21 ASN A 53 20.084 -0.673 6.032 1.00 0.00 H new ATOM 0 HD22 ASN A 53 19.465 -0.947 7.664 1.00 0.00 H new ATOM 744 N ASP A 54 15.478 0.814 6.591 1.00 0.00 N ATOM 745 CA ASP A 54 14.288 1.620 6.191 1.00 0.00 C ATOM 746 C ASP A 54 13.082 0.690 6.024 1.00 0.00 C ATOM 747 O ASP A 54 12.947 -0.296 6.720 1.00 0.00 O ATOM 748 CB ASP A 54 14.577 2.328 4.865 1.00 0.00 C ATOM 749 CG ASP A 54 15.973 2.951 4.912 1.00 0.00 C ATOM 750 OD1 ASP A 54 16.435 3.243 6.004 1.00 0.00 O ATOM 751 OD2 ASP A 54 16.558 3.125 3.856 1.00 0.00 O ATOM 0 H ASP A 54 16.174 0.675 5.858 1.00 0.00 H new ATOM 0 HA ASP A 54 14.072 2.363 6.958 1.00 0.00 H new ATOM 0 HB2 ASP A 54 14.512 1.619 4.040 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.829 3.099 4.682 1.00 0.00 H new ATOM 756 N ASP A 55 12.205 0.994 5.105 1.00 0.00 N ATOM 757 CA ASP A 55 11.012 0.124 4.898 1.00 0.00 C ATOM 758 C ASP A 55 10.796 -0.092 3.397 1.00 0.00 C ATOM 759 O ASP A 55 10.528 0.834 2.658 1.00 0.00 O ATOM 760 CB ASP A 55 9.781 0.796 5.508 1.00 0.00 C ATOM 761 CG ASP A 55 10.049 1.111 6.980 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.485 0.217 7.687 1.00 0.00 O ATOM 763 OD2 ASP A 55 9.813 2.241 7.378 1.00 0.00 O ATOM 0 H ASP A 55 12.263 1.806 4.490 1.00 0.00 H new ATOM 0 HA ASP A 55 11.171 -0.840 5.381 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.547 1.712 4.966 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.914 0.142 5.417 1.00 0.00 H new ATOM 768 N ARG A 56 10.918 -1.310 2.943 1.00 0.00 N ATOM 769 CA ARG A 56 10.731 -1.592 1.490 1.00 0.00 C ATOM 770 C ARG A 56 9.311 -2.088 1.229 1.00 0.00 C ATOM 771 O ARG A 56 8.728 -2.790 2.032 1.00 0.00 O ATOM 772 CB ARG A 56 11.727 -2.666 1.054 1.00 0.00 C ATOM 773 CG ARG A 56 13.124 -2.305 1.562 1.00 0.00 C ATOM 774 CD ARG A 56 13.953 -1.730 0.412 1.00 0.00 C ATOM 775 NE ARG A 56 15.325 -2.308 0.451 1.00 0.00 N ATOM 776 CZ ARG A 56 16.345 -1.550 0.751 1.00 0.00 C ATOM 777 NH1 ARG A 56 16.946 -0.868 -0.186 1.00 0.00 N ATOM 778 NH2 ARG A 56 16.763 -1.473 1.984 1.00 0.00 N ATOM 0 H ARG A 56 11.140 -2.124 3.517 1.00 0.00 H new ATOM 0 HA ARG A 56 10.898 -0.675 0.924 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.426 -3.637 1.447 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.734 -2.750 -0.033 1.00 0.00 H new ATOM 0 HG2 ARG A 56 13.052 -1.578 2.371 1.00 0.00 H new ATOM 0 HG3 ARG A 56 13.614 -3.189 1.971 1.00 0.00 H new ATOM 0 HD2 ARG A 56 13.478 -1.958 -0.542 1.00 0.00 H new ATOM 0 HD3 ARG A 56 14.002 -0.644 0.492 1.00 0.00 H new ATOM 0 HE ARG A 56 15.468 -3.296 0.243 1.00 0.00 H new ATOM 0 HH11 ARG A 56 16.619 -0.928 -1.150 1.00 0.00 H new ATOM 0 HH12 ARG A 56 17.743 -0.275 0.046 1.00 0.00 H new ATOM 0 HH21 ARG A 56 16.293 -2.006 2.716 1.00 0.00 H new ATOM 0 HH22 ARG A 56 17.560 -0.880 2.216 1.00 0.00 H new ATOM 792 N CYS A 57 8.756 -1.735 0.103 1.00 0.00 N ATOM 793 CA CYS A 57 7.381 -2.191 -0.222 1.00 0.00 C ATOM 794 C CYS A 57 7.443 -3.630 -0.708 1.00 0.00 C ATOM 795 O CYS A 57 8.453 -4.066 -1.232 1.00 0.00 O ATOM 796 CB CYS A 57 6.787 -1.313 -1.323 1.00 0.00 C ATOM 797 SG CYS A 57 5.451 -0.314 -0.620 1.00 0.00 S ATOM 0 H CYS A 57 9.198 -1.149 -0.606 1.00 0.00 H new ATOM 0 HA CYS A 57 6.755 -2.121 0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.557 -0.668 -1.747 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.407 -1.933 -2.135 1.00 0.00 H new ATOM 802 N THR A 58 6.375 -4.364 -0.537 1.00 0.00 N ATOM 803 CA THR A 58 6.351 -5.784 -0.981 1.00 0.00 C ATOM 804 C THR A 58 6.251 -5.841 -2.507 1.00 0.00 C ATOM 805 O THR A 58 6.545 -6.849 -3.119 1.00 0.00 O ATOM 806 CB THR A 58 5.144 -6.489 -0.355 1.00 0.00 C ATOM 807 OG1 THR A 58 4.487 -5.597 0.533 1.00 0.00 O ATOM 808 CG2 THR A 58 5.616 -7.722 0.417 1.00 0.00 C ATOM 0 H THR A 58 5.512 -4.035 -0.105 1.00 0.00 H new ATOM 0 HA THR A 58 7.266 -6.283 -0.664 1.00 0.00 H new ATOM 0 HB THR A 58 4.454 -6.796 -1.141 1.00 0.00 H new ATOM 0 HG1 THR A 58 3.826 -6.090 1.062 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.757 -8.223 0.862 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.122 -8.406 -0.264 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.306 -7.417 1.204 1.00 0.00 H new ATOM 816 N GLY A 59 5.849 -4.766 -3.127 1.00 0.00 N ATOM 817 CA GLY A 59 5.746 -4.756 -4.615 1.00 0.00 C ATOM 818 C GLY A 59 4.323 -5.112 -5.052 1.00 0.00 C ATOM 819 O GLY A 59 3.825 -4.604 -6.038 1.00 0.00 O ATOM 0 H GLY A 59 5.587 -3.893 -2.668 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.016 -3.772 -4.998 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.453 -5.468 -5.040 1.00 0.00 H new ATOM 823 N GLN A 60 3.666 -5.984 -4.342 1.00 0.00 N ATOM 824 CA GLN A 60 2.281 -6.366 -4.741 1.00 0.00 C ATOM 825 C GLN A 60 1.276 -5.817 -3.729 1.00 0.00 C ATOM 826 O GLN A 60 0.081 -5.953 -3.895 1.00 0.00 O ATOM 827 CB GLN A 60 2.169 -7.891 -4.795 1.00 0.00 C ATOM 828 CG GLN A 60 2.372 -8.469 -3.393 1.00 0.00 C ATOM 829 CD GLN A 60 3.033 -9.844 -3.499 1.00 0.00 C ATOM 830 OE1 GLN A 60 4.079 -10.075 -2.925 1.00 0.00 O ATOM 831 NE2 GLN A 60 2.462 -10.776 -4.213 1.00 0.00 N ATOM 0 H GLN A 60 4.024 -6.448 -3.507 1.00 0.00 H new ATOM 0 HA GLN A 60 2.063 -5.947 -5.724 1.00 0.00 H new ATOM 0 HB2 GLN A 60 1.192 -8.181 -5.181 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.915 -8.297 -5.478 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.994 -7.800 -2.799 1.00 0.00 H new ATOM 0 HG3 GLN A 60 1.414 -8.553 -2.880 1.00 0.00 H new ATOM 0 HE21 GLN A 60 1.584 -10.583 -4.695 1.00 0.00 H new ATOM 0 HE22 GLN A 60 2.894 -11.697 -4.289 1.00 0.00 H new ATOM 840 N SER A 61 1.744 -5.201 -2.678 1.00 0.00 N ATOM 841 CA SER A 61 0.797 -4.655 -1.663 1.00 0.00 C ATOM 842 C SER A 61 0.867 -3.125 -1.647 1.00 0.00 C ATOM 843 O SER A 61 1.905 -2.545 -1.400 1.00 0.00 O ATOM 844 CB SER A 61 1.167 -5.197 -0.282 1.00 0.00 C ATOM 845 OG SER A 61 0.608 -6.494 -0.122 1.00 0.00 O ATOM 0 H SER A 61 2.733 -5.053 -2.478 1.00 0.00 H new ATOM 0 HA SER A 61 -0.217 -4.961 -1.919 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.251 -5.239 -0.174 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.795 -4.529 0.495 1.00 0.00 H new ATOM 0 HG SER A 61 0.845 -6.845 0.762 1.00 0.00 H new ATOM 851 N ALA A 62 -0.235 -2.468 -1.899 1.00 0.00 N ATOM 852 CA ALA A 62 -0.236 -0.976 -1.883 1.00 0.00 C ATOM 853 C ALA A 62 0.367 -0.498 -0.569 1.00 0.00 C ATOM 854 O ALA A 62 1.125 0.450 -0.530 1.00 0.00 O ATOM 855 CB ALA A 62 -1.673 -0.458 -1.987 1.00 0.00 C ATOM 0 H ALA A 62 -1.133 -2.900 -2.115 1.00 0.00 H new ATOM 0 HA ALA A 62 0.346 -0.603 -2.725 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.669 0.632 -1.975 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.120 -0.809 -2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.255 -0.828 -1.143 1.00 0.00 H new ATOM 861 N ASP A 63 0.043 -1.152 0.510 1.00 0.00 N ATOM 862 CA ASP A 63 0.604 -0.734 1.819 1.00 0.00 C ATOM 863 C ASP A 63 2.033 -1.253 1.924 1.00 0.00 C ATOM 864 O ASP A 63 2.561 -1.837 0.998 1.00 0.00 O ATOM 865 CB ASP A 63 -0.237 -1.320 2.955 1.00 0.00 C ATOM 866 CG ASP A 63 -1.458 -0.431 3.198 1.00 0.00 C ATOM 867 OD1 ASP A 63 -1.298 0.779 3.181 1.00 0.00 O ATOM 868 OD2 ASP A 63 -2.531 -0.975 3.395 1.00 0.00 O ATOM 0 H ASP A 63 -0.584 -1.956 0.540 1.00 0.00 H new ATOM 0 HA ASP A 63 0.593 0.353 1.895 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.555 -2.331 2.702 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.360 -1.392 3.864 1.00 0.00 H new ATOM 873 N CYS A 64 2.671 -1.036 3.034 1.00 0.00 N ATOM 874 CA CYS A 64 4.069 -1.509 3.177 1.00 0.00 C ATOM 875 C CYS A 64 4.227 -2.270 4.489 1.00 0.00 C ATOM 876 O CYS A 64 3.658 -1.905 5.497 1.00 0.00 O ATOM 877 CB CYS A 64 5.004 -0.294 3.133 1.00 0.00 C ATOM 878 SG CYS A 64 6.608 -0.704 3.871 1.00 0.00 S ATOM 0 H CYS A 64 2.287 -0.553 3.846 1.00 0.00 H new ATOM 0 HA CYS A 64 4.323 -2.187 2.362 1.00 0.00 H new ATOM 0 HB2 CYS A 64 5.143 0.029 2.101 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.552 0.540 3.670 1.00 0.00 H new ATOM 883 N PRO A 65 5.012 -3.313 4.423 1.00 0.00 N ATOM 884 CA PRO A 65 5.292 -4.166 5.580 1.00 0.00 C ATOM 885 C PRO A 65 6.314 -3.480 6.491 1.00 0.00 C ATOM 886 O PRO A 65 7.508 -3.577 6.287 1.00 0.00 O ATOM 887 CB PRO A 65 5.873 -5.431 4.949 1.00 0.00 C ATOM 888 CG PRO A 65 6.411 -5.035 3.560 1.00 0.00 C ATOM 889 CD PRO A 65 5.697 -3.737 3.178 1.00 0.00 C ATOM 0 HA PRO A 65 4.419 -4.373 6.200 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.671 -5.840 5.569 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.109 -6.204 4.861 1.00 0.00 H new ATOM 0 HG2 PRO A 65 7.491 -4.891 3.588 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.212 -5.818 2.828 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.403 -2.981 2.836 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.986 -3.898 2.368 1.00 0.00 H new ATOM 897 N ARG A 66 5.852 -2.771 7.487 1.00 0.00 N ATOM 898 CA ARG A 66 6.791 -2.060 8.399 1.00 0.00 C ATOM 899 C ARG A 66 7.319 -3.019 9.468 1.00 0.00 C ATOM 900 O ARG A 66 6.697 -4.009 9.797 1.00 0.00 O ATOM 901 CB ARG A 66 6.057 -0.900 9.076 1.00 0.00 C ATOM 902 CG ARG A 66 4.680 -1.372 9.547 1.00 0.00 C ATOM 903 CD ARG A 66 3.600 -0.771 8.646 1.00 0.00 C ATOM 904 NE ARG A 66 2.380 -0.484 9.452 1.00 0.00 N ATOM 905 CZ ARG A 66 1.531 0.423 9.052 1.00 0.00 C ATOM 906 NH1 ARG A 66 1.949 1.624 8.756 1.00 0.00 N ATOM 907 NH2 ARG A 66 0.264 0.130 8.946 1.00 0.00 N ATOM 0 H ARG A 66 4.863 -2.654 7.707 1.00 0.00 H new ATOM 0 HA ARG A 66 7.631 -1.680 7.818 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.637 -0.534 9.923 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.949 -0.068 8.380 1.00 0.00 H new ATOM 0 HG2 ARG A 66 4.628 -2.460 9.519 1.00 0.00 H new ATOM 0 HG3 ARG A 66 4.515 -1.071 10.582 1.00 0.00 H new ATOM 0 HD2 ARG A 66 3.967 0.145 8.183 1.00 0.00 H new ATOM 0 HD3 ARG A 66 3.360 -1.462 7.838 1.00 0.00 H new ATOM 0 HE ARG A 66 2.208 -0.997 10.317 1.00 0.00 H new ATOM 0 HH11 ARG A 66 2.939 1.854 8.837 1.00 0.00 H new ATOM 0 HH12 ARG A 66 1.285 2.332 8.443 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -0.063 -0.808 9.176 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -0.399 0.839 8.633 1.00 0.00 H new ATOM 921 N ASN A 67 8.467 -2.720 10.017 1.00 0.00 N ATOM 922 CA ASN A 67 9.052 -3.593 11.072 1.00 0.00 C ATOM 923 C ASN A 67 8.202 -3.479 12.346 1.00 0.00 C ATOM 924 O ASN A 67 7.379 -2.591 12.455 1.00 0.00 O ATOM 925 CB ASN A 67 10.490 -3.136 11.341 1.00 0.00 C ATOM 926 CG ASN A 67 10.488 -1.699 11.861 1.00 0.00 C ATOM 927 OD1 ASN A 67 10.353 -0.763 11.097 1.00 0.00 O ATOM 928 ND2 ASN A 67 10.634 -1.483 13.137 1.00 0.00 N ATOM 0 H ASN A 67 9.027 -1.902 9.777 1.00 0.00 H new ATOM 0 HA ASN A 67 9.061 -4.634 10.750 1.00 0.00 H new ATOM 0 HB2 ASN A 67 10.960 -3.796 12.070 1.00 0.00 H new ATOM 0 HB3 ASN A 67 11.079 -3.201 10.426 1.00 0.00 H new ATOM 0 HD21 ASN A 67 10.635 -0.528 13.496 1.00 0.00 H new ATOM 0 HD22 ASN A 67 10.747 -2.269 13.778 1.00 0.00 H new ATOM 935 N PRO A 68 8.414 -4.387 13.269 1.00 0.00 N ATOM 936 CA PRO A 68 7.667 -4.420 14.544 1.00 0.00 C ATOM 937 C PRO A 68 8.238 -3.412 15.548 1.00 0.00 C ATOM 938 O PRO A 68 8.173 -3.613 16.745 1.00 0.00 O ATOM 939 CB PRO A 68 7.883 -5.855 15.038 1.00 0.00 C ATOM 940 CG PRO A 68 9.161 -6.377 14.344 1.00 0.00 C ATOM 941 CD PRO A 68 9.412 -5.467 13.131 1.00 0.00 C ATOM 0 HA PRO A 68 6.616 -4.156 14.426 1.00 0.00 H new ATOM 0 HB2 PRO A 68 7.995 -5.878 16.122 1.00 0.00 H new ATOM 0 HB3 PRO A 68 7.026 -6.482 14.792 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.010 -6.352 15.028 1.00 0.00 H new ATOM 0 HG3 PRO A 68 9.035 -7.413 14.030 1.00 0.00 H new ATOM 0 HD2 PRO A 68 10.428 -5.072 13.134 1.00 0.00 H new ATOM 0 HD3 PRO A 68 9.284 -6.009 12.194 1.00 0.00 H new ATOM 949 N TRP A 69 8.807 -2.338 15.078 1.00 0.00 N ATOM 950 CA TRP A 69 9.391 -1.336 16.013 1.00 0.00 C ATOM 951 C TRP A 69 9.012 0.085 15.578 1.00 0.00 C ATOM 952 O TRP A 69 9.287 1.046 16.269 1.00 0.00 O ATOM 953 CB TRP A 69 10.911 -1.512 16.020 1.00 0.00 C ATOM 954 CG TRP A 69 11.204 -2.979 16.009 1.00 0.00 C ATOM 955 CD1 TRP A 69 10.723 -3.856 16.915 1.00 0.00 C ATOM 956 CD2 TRP A 69 11.994 -3.761 15.066 1.00 0.00 C ATOM 957 NE1 TRP A 69 11.174 -5.122 16.604 1.00 0.00 N ATOM 958 CE2 TRP A 69 11.960 -5.118 15.472 1.00 0.00 C ATOM 959 CE3 TRP A 69 12.735 -3.437 13.914 1.00 0.00 C ATOM 960 CZ2 TRP A 69 12.628 -6.112 14.765 1.00 0.00 C ATOM 961 CZ3 TRP A 69 13.409 -4.439 13.198 1.00 0.00 C ATOM 962 CH2 TRP A 69 13.354 -5.774 13.626 1.00 0.00 C ATOM 0 H TRP A 69 8.893 -2.110 14.087 1.00 0.00 H new ATOM 0 HA TRP A 69 8.998 -1.490 17.018 1.00 0.00 H new ATOM 0 HB2 TRP A 69 11.355 -1.028 15.150 1.00 0.00 H new ATOM 0 HB3 TRP A 69 11.345 -1.043 16.903 1.00 0.00 H new ATOM 0 HD1 TRP A 69 10.086 -3.606 17.751 1.00 0.00 H new ATOM 0 HE1 TRP A 69 10.953 -5.958 17.145 1.00 0.00 H new ATOM 0 HE3 TRP A 69 12.785 -2.412 13.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 12.584 -7.139 15.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 13.973 -4.181 12.314 1.00 0.00 H new ATOM 0 HH2 TRP A 69 13.875 -6.540 13.071 1.00 0.00 H new ATOM 973 N ASN A 70 8.378 0.229 14.444 1.00 0.00 N ATOM 974 CA ASN A 70 7.982 1.587 13.980 1.00 0.00 C ATOM 975 C ASN A 70 6.478 1.607 13.688 1.00 0.00 C ATOM 976 O ASN A 70 5.727 0.804 14.202 1.00 0.00 O ATOM 977 CB ASN A 70 8.762 1.940 12.712 1.00 0.00 C ATOM 978 CG ASN A 70 8.439 0.932 11.609 1.00 0.00 C ATOM 979 OD1 ASN A 70 7.718 -0.021 11.830 1.00 0.00 O ATOM 980 ND2 ASN A 70 8.948 1.104 10.419 1.00 0.00 N ATOM 0 H ASN A 70 8.118 -0.536 13.821 1.00 0.00 H new ATOM 0 HA ASN A 70 8.207 2.319 14.755 1.00 0.00 H new ATOM 0 HB2 ASN A 70 8.505 2.947 12.384 1.00 0.00 H new ATOM 0 HB3 ASN A 70 9.832 1.936 12.919 1.00 0.00 H new ATOM 0 HD21 ASN A 70 8.741 0.438 9.674 1.00 0.00 H new ATOM 0 HD22 ASN A 70 9.553 1.904 10.234 1.00 0.00 H new ATOM 987 N GLY A 71 6.035 2.519 12.866 1.00 0.00 N ATOM 988 CA GLY A 71 4.582 2.589 12.542 1.00 0.00 C ATOM 989 C GLY A 71 4.362 3.594 11.409 1.00 0.00 C ATOM 990 O GLY A 71 3.590 3.290 10.515 1.00 0.00 O ATOM 991 OXT GLY A 71 4.970 4.650 11.455 1.00 0.00 O ATOM 0 H GLY A 71 6.617 3.219 12.405 1.00 0.00 H new ATOM 0 HA2 GLY A 71 4.216 1.606 12.247 1.00 0.00 H new ATOM 0 HA3 GLY A 71 4.015 2.888 13.424 1.00 0.00 H new TER 995 GLY A 71