USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 377 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 42 CYS SG : rot -162:sc= -0.217 USER MOD Set 1.2: A 47 CYS SG : rot 152:sc= 0.38 USER MOD Set 1.3: A 60 HIS : no HD1:sc= -9.71! C(o=-14!,f=-19!) USER MOD Set 1.4: A 64 GLN : amide:sc= -0.239 K(o=-14,f=-15) USER MOD Set 1.5: A 65 HIS : no HE2:sc= -4.16! K(o=-14!,f=-13) USER MOD Set 2.1: A 5 CYS SG : rot -149:sc= -0.192 USER MOD Set 2.2: A 10 CYS SG : rot 145:sc= 0.408 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -0.862 X(o=-8.2,f=-8.2) USER MOD Set 2.4: A 28 HIS : no HE2:sc= -7.58! C(o=-8.2!,f=-8.1!) USER MOD Single : A 4 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0301) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0.234 X(o=0.23,f=-0.19) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -1.88 K(o=-1.9,f=-0.41) USER MOD Single : A 54 THR OG1 : rot 180:sc=-0.00161 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -1.25 K(o=-1.3,f=-0.41) USER MOD Single : A 62 ASN : amide:sc= -3.74! C(o=-3.7!,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 4 -9.882 -7.189 0.790 1.00 0.00 N ATOM 35 CA LYS A 4 -10.594 -6.058 1.381 1.00 0.00 C ATOM 36 C LYS A 4 -9.632 -4.990 1.899 1.00 0.00 C ATOM 37 O LYS A 4 -8.900 -5.231 2.858 1.00 0.00 O ATOM 38 CB LYS A 4 -11.493 -6.541 2.521 1.00 0.00 C ATOM 39 CG LYS A 4 -12.561 -7.528 2.076 1.00 0.00 C ATOM 40 CD LYS A 4 -13.948 -6.905 2.103 1.00 0.00 C ATOM 41 CE LYS A 4 -14.731 -7.229 0.841 1.00 0.00 C ATOM 42 NZ LYS A 4 -14.913 -8.696 0.660 1.00 0.00 N ATOM 0 HA LYS A 4 -11.204 -5.608 0.598 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.875 -7.008 3.287 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.976 -5.679 2.982 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.338 -7.876 1.067 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -12.542 -8.403 2.726 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -14.494 -7.268 2.974 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -13.860 -5.824 2.210 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -15.707 -6.745 0.885 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.211 -6.819 -0.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -15.536 -8.871 -0.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.989 -9.142 0.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -15.341 -9.101 1.517 1.00 0.00 H new ATOM 56 N CYS A 5 -9.636 -3.807 1.285 1.00 0.00 N ATOM 57 CA CYS A 5 -8.754 -2.734 1.738 1.00 0.00 C ATOM 58 C CYS A 5 -9.051 -2.426 3.204 1.00 0.00 C ATOM 59 O CYS A 5 -10.198 -2.177 3.574 1.00 0.00 O ATOM 60 CB CYS A 5 -8.950 -1.476 0.882 1.00 0.00 C ATOM 61 SG CYS A 5 -7.715 -0.183 1.166 1.00 0.00 S ATOM 0 H CYS A 5 -10.228 -3.571 0.488 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.718 -3.055 1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.927 -1.759 -0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.940 -1.066 1.080 1.00 0.00 H new ATOM 0 HG CYS A 5 -8.252 0.983 0.961 1.00 0.00 H new ATOM 66 N LYS A 6 -8.018 -2.481 4.042 1.00 0.00 N ATOM 67 CA LYS A 6 -8.187 -2.247 5.473 1.00 0.00 C ATOM 68 C LYS A 6 -7.776 -0.838 5.884 1.00 0.00 C ATOM 69 O LYS A 6 -7.368 -0.615 7.024 1.00 0.00 O ATOM 70 CB LYS A 6 -7.382 -3.272 6.273 1.00 0.00 C ATOM 71 CG LYS A 6 -7.913 -3.497 7.680 1.00 0.00 C ATOM 72 CD LYS A 6 -6.807 -3.399 8.719 1.00 0.00 C ATOM 73 CE LYS A 6 -5.750 -4.471 8.509 1.00 0.00 C ATOM 74 NZ LYS A 6 -5.226 -4.994 9.801 1.00 0.00 N ATOM 0 H LYS A 6 -7.060 -2.684 3.756 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.249 -2.356 5.691 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.383 -4.221 5.737 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.345 -2.941 6.333 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.686 -2.760 7.900 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.383 -4.479 7.739 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.343 -2.414 8.667 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.234 -3.498 9.717 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.175 -5.291 7.931 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.928 -4.060 7.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.508 -5.723 9.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.798 -4.216 10.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.006 -5.409 10.349 1.00 0.00 H new ATOM 88 N TRP A 7 -7.898 0.116 4.970 1.00 0.00 N ATOM 89 CA TRP A 7 -7.549 1.496 5.280 1.00 0.00 C ATOM 90 C TRP A 7 -8.709 2.177 6.000 1.00 0.00 C ATOM 91 O TRP A 7 -9.859 2.081 5.572 1.00 0.00 O ATOM 92 CB TRP A 7 -7.182 2.258 4.006 1.00 0.00 C ATOM 93 CG TRP A 7 -5.749 2.085 3.605 1.00 0.00 C ATOM 94 CD1 TRP A 7 -5.087 0.906 3.414 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.797 3.125 3.348 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.784 1.149 3.054 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.581 2.503 3.007 1.00 0.00 C ATOM 98 CE3 TRP A 7 -4.856 4.521 3.373 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.435 3.230 2.695 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.718 5.241 3.063 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.522 4.596 2.727 1.00 0.00 C ATOM 0 H TRP A 7 -8.232 -0.037 4.019 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.679 1.499 5.937 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -7.823 1.921 3.192 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.385 3.319 4.154 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.524 -0.075 3.529 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.082 0.437 2.854 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.774 5.028 3.630 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.511 2.734 2.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.752 6.320 3.080 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.651 5.188 2.488 1.00 0.00 H new ATOM 112 N LYS A 8 -8.404 2.849 7.105 1.00 0.00 N ATOM 113 CA LYS A 8 -9.426 3.527 7.896 1.00 0.00 C ATOM 114 C LYS A 8 -10.075 4.665 7.117 1.00 0.00 C ATOM 115 O LYS A 8 -11.287 4.867 7.191 1.00 0.00 O ATOM 116 CB LYS A 8 -8.819 4.067 9.193 1.00 0.00 C ATOM 117 CG LYS A 8 -8.521 2.986 10.220 1.00 0.00 C ATOM 118 CD LYS A 8 -9.776 2.219 10.607 1.00 0.00 C ATOM 119 CE LYS A 8 -10.039 2.294 12.102 1.00 0.00 C ATOM 120 NZ LYS A 8 -11.490 2.177 12.418 1.00 0.00 N ATOM 0 H LYS A 8 -7.457 2.939 7.474 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.199 2.796 8.133 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.897 4.599 8.959 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.504 4.793 9.630 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.781 2.294 9.817 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.082 3.439 11.109 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.631 2.623 10.066 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.673 1.176 10.307 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.492 1.498 12.607 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.658 3.238 12.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.627 2.233 13.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.009 2.951 11.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.849 1.265 12.070 1.00 0.00 H new ATOM 134 N GLU A 9 -9.264 5.411 6.379 1.00 0.00 N ATOM 135 CA GLU A 9 -9.764 6.535 5.598 1.00 0.00 C ATOM 136 C GLU A 9 -10.240 6.094 4.213 1.00 0.00 C ATOM 137 O GLU A 9 -10.592 6.929 3.380 1.00 0.00 O ATOM 138 CB GLU A 9 -8.675 7.600 5.460 1.00 0.00 C ATOM 139 CG GLU A 9 -8.845 8.771 6.414 1.00 0.00 C ATOM 140 CD GLU A 9 -7.790 9.842 6.219 1.00 0.00 C ATOM 141 OE1 GLU A 9 -6.749 9.544 5.596 1.00 0.00 O ATOM 142 OE2 GLU A 9 -8.005 10.979 6.688 1.00 0.00 O ATOM 0 H GLU A 9 -8.258 5.259 6.305 1.00 0.00 H new ATOM 0 HA GLU A 9 -10.620 6.953 6.127 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.703 7.138 5.634 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.672 7.974 4.436 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.833 9.210 6.272 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.802 8.407 7.441 1.00 0.00 H new ATOM 149 N CYS A 10 -10.246 4.786 3.963 1.00 0.00 N ATOM 150 CA CYS A 10 -10.676 4.268 2.668 1.00 0.00 C ATOM 151 C CYS A 10 -12.018 3.540 2.764 1.00 0.00 C ATOM 152 O CYS A 10 -12.158 2.583 3.525 1.00 0.00 O ATOM 153 CB CYS A 10 -9.622 3.312 2.118 1.00 0.00 C ATOM 154 SG CYS A 10 -9.916 2.788 0.415 1.00 0.00 S ATOM 0 H CYS A 10 -9.961 4.072 4.634 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.799 5.118 1.997 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.646 3.793 2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.580 2.429 2.756 1.00 0.00 H new ATOM 0 HG CYS A 10 -8.779 2.651 -0.199 1.00 0.00 H new ATOM 159 N PRO A 11 -13.026 3.982 1.988 1.00 0.00 N ATOM 160 CA PRO A 11 -14.350 3.383 1.975 1.00 0.00 C ATOM 161 C PRO A 11 -14.563 2.465 0.771 1.00 0.00 C ATOM 162 O PRO A 11 -15.663 2.398 0.223 1.00 0.00 O ATOM 163 CB PRO A 11 -15.226 4.622 1.847 1.00 0.00 C ATOM 164 CG PRO A 11 -14.433 5.555 0.976 1.00 0.00 C ATOM 165 CD PRO A 11 -12.981 5.120 1.059 1.00 0.00 C ATOM 0 HA PRO A 11 -14.548 2.754 2.843 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.190 4.382 1.397 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.430 5.066 2.821 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -14.788 5.516 -0.054 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.546 6.585 1.313 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.591 4.829 0.084 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.341 5.920 1.432 1.00 0.00 H new ATOM 173 N GLU A 12 -13.506 1.774 0.348 1.00 0.00 N ATOM 174 CA GLU A 12 -13.596 0.885 -0.808 1.00 0.00 C ATOM 175 C GLU A 12 -12.942 -0.467 -0.538 1.00 0.00 C ATOM 176 O GLU A 12 -11.917 -0.554 0.139 1.00 0.00 O ATOM 177 CB GLU A 12 -12.947 1.543 -2.029 1.00 0.00 C ATOM 178 CG GLU A 12 -13.952 2.078 -3.037 1.00 0.00 C ATOM 179 CD GLU A 12 -14.952 3.031 -2.413 1.00 0.00 C ATOM 180 OE1 GLU A 12 -14.524 4.077 -1.881 1.00 0.00 O ATOM 181 OE2 GLU A 12 -16.164 2.733 -2.458 1.00 0.00 O ATOM 0 H GLU A 12 -12.585 1.812 0.784 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.653 0.709 -1.006 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -12.309 2.361 -1.695 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -12.301 0.817 -2.523 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -13.420 2.590 -3.839 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -14.486 1.243 -3.491 1.00 0.00 H new ATOM 188 N SER A 13 -13.547 -1.519 -1.083 1.00 0.00 N ATOM 189 CA SER A 13 -13.038 -2.877 -0.923 1.00 0.00 C ATOM 190 C SER A 13 -12.593 -3.445 -2.269 1.00 0.00 C ATOM 191 O SER A 13 -12.945 -2.913 -3.322 1.00 0.00 O ATOM 192 CB SER A 13 -14.109 -3.777 -0.304 1.00 0.00 C ATOM 193 OG SER A 13 -15.402 -3.420 -0.761 1.00 0.00 O ATOM 0 H SER A 13 -14.397 -1.455 -1.643 1.00 0.00 H new ATOM 0 HA SER A 13 -12.176 -2.843 -0.256 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.905 -4.817 -0.557 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.070 -3.700 0.783 1.00 0.00 H new ATOM 0 HG SER A 13 -16.068 -4.011 -0.352 1.00 0.00 H new ATOM 199 N ALA A 14 -11.816 -4.524 -2.229 1.00 0.00 N ATOM 200 CA ALA A 14 -11.324 -5.154 -3.450 1.00 0.00 C ATOM 201 C ALA A 14 -11.991 -6.511 -3.672 1.00 0.00 C ATOM 202 O ALA A 14 -12.488 -7.131 -2.732 1.00 0.00 O ATOM 203 CB ALA A 14 -9.810 -5.297 -3.395 1.00 0.00 C ATOM 0 H ALA A 14 -11.514 -4.979 -1.367 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.581 -4.515 -4.295 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.456 -5.768 -4.312 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.355 -4.312 -3.294 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.534 -5.914 -2.540 1.00 0.00 H new ATOM 209 N SER A 15 -12.020 -6.956 -4.926 1.00 0.00 N ATOM 210 CA SER A 15 -12.649 -8.227 -5.276 1.00 0.00 C ATOM 211 C SER A 15 -11.658 -9.390 -5.238 1.00 0.00 C ATOM 212 O SER A 15 -12.052 -10.537 -5.031 1.00 0.00 O ATOM 213 CB SER A 15 -13.284 -8.134 -6.664 1.00 0.00 C ATOM 214 OG SER A 15 -14.510 -8.842 -6.713 1.00 0.00 O ATOM 0 H SER A 15 -11.615 -6.455 -5.717 1.00 0.00 H new ATOM 0 HA SER A 15 -13.419 -8.424 -4.530 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.454 -7.088 -6.920 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.598 -8.537 -7.409 1.00 0.00 H new ATOM 0 HG SER A 15 -14.896 -8.765 -7.610 1.00 0.00 H new ATOM 220 N SER A 16 -10.379 -9.099 -5.450 1.00 0.00 N ATOM 221 CA SER A 16 -9.354 -10.141 -5.442 1.00 0.00 C ATOM 222 C SER A 16 -8.068 -9.652 -4.783 1.00 0.00 C ATOM 223 O SER A 16 -7.876 -8.451 -4.592 1.00 0.00 O ATOM 224 CB SER A 16 -9.062 -10.605 -6.871 1.00 0.00 C ATOM 225 OG SER A 16 -8.719 -11.980 -6.901 1.00 0.00 O ATOM 0 H SER A 16 -10.027 -8.158 -5.628 1.00 0.00 H new ATOM 0 HA SER A 16 -9.736 -10.980 -4.860 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.936 -10.431 -7.499 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.247 -10.014 -7.289 1.00 0.00 H new ATOM 0 HG SER A 16 -8.539 -12.252 -7.825 1.00 0.00 H new ATOM 231 N LEU A 17 -7.183 -10.590 -4.445 1.00 0.00 N ATOM 232 CA LEU A 17 -5.908 -10.251 -3.816 1.00 0.00 C ATOM 233 C LEU A 17 -5.172 -9.204 -4.645 1.00 0.00 C ATOM 234 O LEU A 17 -4.517 -8.312 -4.110 1.00 0.00 O ATOM 235 CB LEU A 17 -5.039 -11.502 -3.661 1.00 0.00 C ATOM 236 CG LEU A 17 -3.627 -11.253 -3.128 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.641 -11.140 -1.611 1.00 0.00 C ATOM 238 CD2 LEU A 17 -2.687 -12.363 -3.573 1.00 0.00 C ATOM 0 H LEU A 17 -7.326 -11.589 -4.596 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.110 -9.840 -2.827 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.546 -12.196 -2.991 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.962 -11.994 -4.631 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.265 -10.310 -3.538 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.628 -10.963 -1.250 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.282 -10.310 -1.314 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.023 -12.066 -1.181 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.687 -12.170 -3.185 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.046 -13.319 -3.191 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.654 -12.397 -4.662 1.00 0.00 H new ATOM 250 N PHE A 18 -5.294 -9.326 -5.958 1.00 0.00 N ATOM 251 CA PHE A 18 -4.658 -8.397 -6.879 1.00 0.00 C ATOM 252 C PHE A 18 -5.334 -7.030 -6.834 1.00 0.00 C ATOM 253 O PHE A 18 -4.684 -6.000 -7.012 1.00 0.00 O ATOM 254 CB PHE A 18 -4.698 -8.954 -8.303 1.00 0.00 C ATOM 255 CG PHE A 18 -3.624 -9.966 -8.583 1.00 0.00 C ATOM 256 CD1 PHE A 18 -3.749 -11.270 -8.131 1.00 0.00 C ATOM 257 CD2 PHE A 18 -2.491 -9.614 -9.298 1.00 0.00 C ATOM 258 CE1 PHE A 18 -2.763 -12.204 -8.387 1.00 0.00 C ATOM 259 CE2 PHE A 18 -1.502 -10.543 -9.557 1.00 0.00 C ATOM 260 CZ PHE A 18 -1.638 -11.840 -9.101 1.00 0.00 C ATOM 0 H PHE A 18 -5.831 -10.065 -6.412 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.619 -8.275 -6.572 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.672 -9.412 -8.478 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.602 -8.130 -9.010 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.627 -11.560 -7.572 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.380 -8.602 -9.657 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.872 -13.217 -8.029 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.623 -10.256 -10.115 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.866 -12.568 -9.302 1.00 0.00 H new ATOM 270 N ASP A 19 -6.650 -7.029 -6.631 1.00 0.00 N ATOM 271 CA ASP A 19 -7.417 -5.787 -6.606 1.00 0.00 C ATOM 272 C ASP A 19 -6.936 -4.827 -5.517 1.00 0.00 C ATOM 273 O ASP A 19 -6.763 -3.639 -5.785 1.00 0.00 O ATOM 274 CB ASP A 19 -8.903 -6.092 -6.418 1.00 0.00 C ATOM 275 CG ASP A 19 -9.778 -4.874 -6.639 1.00 0.00 C ATOM 276 OD1 ASP A 19 -9.301 -3.747 -6.392 1.00 0.00 O ATOM 277 OD2 ASP A 19 -10.941 -5.047 -7.061 1.00 0.00 O ATOM 0 H ASP A 19 -7.205 -7.872 -6.482 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.262 -5.292 -7.565 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.200 -6.879 -7.111 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.067 -6.476 -5.411 1.00 0.00 H new ATOM 282 N LEU A 20 -6.701 -5.320 -4.298 1.00 0.00 N ATOM 283 CA LEU A 20 -6.226 -4.443 -3.232 1.00 0.00 C ATOM 284 C LEU A 20 -4.811 -3.966 -3.531 1.00 0.00 C ATOM 285 O LEU A 20 -4.488 -2.799 -3.339 1.00 0.00 O ATOM 286 CB LEU A 20 -6.253 -5.153 -1.879 1.00 0.00 C ATOM 287 CG LEU A 20 -6.738 -4.303 -0.703 1.00 0.00 C ATOM 288 CD1 LEU A 20 -6.527 -5.046 0.608 1.00 0.00 C ATOM 289 CD2 LEU A 20 -6.019 -2.961 -0.678 1.00 0.00 C ATOM 0 H LEU A 20 -6.829 -6.296 -4.031 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.895 -3.584 -3.185 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.895 -6.030 -1.961 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.248 -5.512 -1.656 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.804 -4.116 -0.829 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.877 -4.429 1.436 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.087 -5.981 0.590 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.466 -5.261 0.738 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.378 -2.371 0.166 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.946 -3.125 -0.576 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.217 -2.425 -1.606 1.00 0.00 H new ATOM 301 N GLN A 21 -3.970 -4.879 -4.004 1.00 0.00 N ATOM 302 CA GLN A 21 -2.588 -4.547 -4.329 1.00 0.00 C ATOM 303 C GLN A 21 -2.526 -3.431 -5.365 1.00 0.00 C ATOM 304 O GLN A 21 -1.793 -2.456 -5.200 1.00 0.00 O ATOM 305 CB GLN A 21 -1.860 -5.783 -4.857 1.00 0.00 C ATOM 306 CG GLN A 21 -0.412 -5.876 -4.413 1.00 0.00 C ATOM 307 CD GLN A 21 0.225 -7.200 -4.786 1.00 0.00 C ATOM 308 OE1 GLN A 21 -0.028 -7.743 -5.862 1.00 0.00 O ATOM 309 NE2 GLN A 21 1.057 -7.729 -3.896 1.00 0.00 N ATOM 0 H GLN A 21 -4.221 -5.854 -4.171 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.099 -4.202 -3.418 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.390 -6.675 -4.525 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.897 -5.777 -5.946 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.156 -5.063 -4.865 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.357 -5.741 -3.333 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.238 -7.245 -3.017 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.515 -8.619 -4.092 1.00 0.00 H new ATOM 318 N ARG A 22 -3.300 -3.579 -6.433 1.00 0.00 N ATOM 319 CA ARG A 22 -3.333 -2.583 -7.496 1.00 0.00 C ATOM 320 C ARG A 22 -3.999 -1.300 -7.012 1.00 0.00 C ATOM 321 O ARG A 22 -3.564 -0.198 -7.344 1.00 0.00 O ATOM 322 CB ARG A 22 -4.074 -3.136 -8.716 1.00 0.00 C ATOM 323 CG ARG A 22 -3.210 -3.211 -9.962 1.00 0.00 C ATOM 324 CD ARG A 22 -4.031 -3.536 -11.199 1.00 0.00 C ATOM 325 NE ARG A 22 -3.247 -4.262 -12.196 1.00 0.00 N ATOM 326 CZ ARG A 22 -3.524 -4.272 -13.499 1.00 0.00 C ATOM 327 NH1 ARG A 22 -4.572 -3.605 -13.969 1.00 0.00 N ATOM 328 NH2 ARG A 22 -2.751 -4.952 -14.334 1.00 0.00 N ATOM 0 H ARG A 22 -3.913 -4.380 -6.586 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.307 -2.351 -7.782 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.450 -4.132 -8.483 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.941 -2.508 -8.921 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.696 -2.260 -10.106 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.441 -3.971 -9.826 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.898 -4.132 -10.914 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.410 -2.612 -11.637 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.438 -4.794 -11.874 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.171 -3.081 -13.331 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.778 -3.617 -14.968 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.945 -5.467 -13.979 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.962 -4.961 -15.332 1.00 0.00 H new ATOM 342 N HIS A 23 -5.056 -1.455 -6.227 1.00 0.00 N ATOM 343 CA HIS A 23 -5.789 -0.316 -5.691 1.00 0.00 C ATOM 344 C HIS A 23 -4.953 0.433 -4.653 1.00 0.00 C ATOM 345 O HIS A 23 -4.864 1.657 -4.682 1.00 0.00 O ATOM 346 CB HIS A 23 -7.114 -0.798 -5.081 1.00 0.00 C ATOM 347 CG HIS A 23 -7.653 0.065 -3.982 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.715 0.928 -4.152 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.280 0.180 -2.687 1.00 0.00 C ATOM 350 CE1 HIS A 23 -8.971 1.537 -3.008 1.00 0.00 C ATOM 351 NE2 HIS A 23 -8.115 1.099 -2.104 1.00 0.00 N ATOM 0 H HIS A 23 -5.427 -2.363 -5.946 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.004 0.379 -6.503 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.860 -0.861 -5.873 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.973 -1.808 -4.695 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.223 1.073 -5.024 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.475 -0.352 -2.202 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.748 2.268 -2.841 1.00 0.00 H new ATOM 359 N LEU A 24 -4.355 -0.312 -3.733 1.00 0.00 N ATOM 360 CA LEU A 24 -3.541 0.278 -2.676 1.00 0.00 C ATOM 361 C LEU A 24 -2.243 0.872 -3.213 1.00 0.00 C ATOM 362 O LEU A 24 -1.838 1.963 -2.814 1.00 0.00 O ATOM 363 CB LEU A 24 -3.230 -0.768 -1.601 1.00 0.00 C ATOM 364 CG LEU A 24 -3.323 -0.268 -0.159 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.473 -1.436 0.805 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.103 0.570 0.194 1.00 0.00 C ATOM 0 H LEU A 24 -4.418 -1.329 -3.697 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.120 1.092 -2.239 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.916 -1.606 -1.723 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.224 -1.152 -1.771 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.208 0.362 -0.069 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.537 -1.059 1.826 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.380 -1.992 0.565 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.609 -2.095 0.715 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.186 0.918 1.224 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.203 -0.035 0.087 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.045 1.428 -0.475 1.00 0.00 H new ATOM 378 N LEU A 25 -1.581 0.146 -4.100 1.00 0.00 N ATOM 379 CA LEU A 25 -0.317 0.606 -4.661 1.00 0.00 C ATOM 380 C LEU A 25 -0.502 1.853 -5.525 1.00 0.00 C ATOM 381 O LEU A 25 0.261 2.810 -5.418 1.00 0.00 O ATOM 382 CB LEU A 25 0.297 -0.519 -5.500 1.00 0.00 C ATOM 383 CG LEU A 25 1.790 -0.401 -5.825 1.00 0.00 C ATOM 384 CD1 LEU A 25 2.113 -1.254 -7.037 1.00 0.00 C ATOM 385 CD2 LEU A 25 2.200 1.044 -6.074 1.00 0.00 C ATOM 0 H LEU A 25 -1.895 -0.760 -4.447 1.00 0.00 H new ATOM 0 HA LEU A 25 0.347 0.871 -3.838 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.137 -1.461 -4.975 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.252 -0.580 -6.440 1.00 0.00 H new ATOM 0 HG LEU A 25 2.355 -0.757 -4.963 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.175 -1.170 -7.268 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.869 -2.295 -6.825 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.528 -0.911 -7.890 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.265 1.086 -6.301 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.634 1.443 -6.915 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.995 1.639 -5.184 1.00 0.00 H new ATOM 397 N LYS A 26 -1.504 1.838 -6.390 1.00 0.00 N ATOM 398 CA LYS A 26 -1.756 2.973 -7.273 1.00 0.00 C ATOM 399 C LYS A 26 -2.481 4.118 -6.573 1.00 0.00 C ATOM 400 O LYS A 26 -2.182 5.290 -6.802 1.00 0.00 O ATOM 401 CB LYS A 26 -2.579 2.522 -8.476 1.00 0.00 C ATOM 402 CG LYS A 26 -2.066 1.247 -9.122 1.00 0.00 C ATOM 403 CD LYS A 26 -0.902 1.524 -10.060 1.00 0.00 C ATOM 404 CE LYS A 26 0.247 0.556 -9.825 1.00 0.00 C ATOM 405 NZ LYS A 26 1.574 1.226 -9.933 1.00 0.00 N ATOM 0 H LYS A 26 -2.154 1.060 -6.502 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.782 3.346 -7.591 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.612 2.370 -8.162 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.586 3.319 -9.220 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.751 0.547 -8.348 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.874 0.768 -9.675 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.240 1.445 -11.093 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.553 2.546 -9.916 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.147 0.108 -8.836 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.191 -0.256 -10.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.329 0.530 -9.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.682 1.632 -10.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.639 1.984 -9.224 1.00 0.00 H new ATOM 419 N ASP A 27 -3.468 3.769 -5.762 1.00 0.00 N ATOM 420 CA ASP A 27 -4.286 4.766 -5.072 1.00 0.00 C ATOM 421 C ASP A 27 -3.677 5.282 -3.768 1.00 0.00 C ATOM 422 O ASP A 27 -3.712 6.483 -3.497 1.00 0.00 O ATOM 423 CB ASP A 27 -5.673 4.189 -4.792 1.00 0.00 C ATOM 424 CG ASP A 27 -6.720 5.266 -4.589 1.00 0.00 C ATOM 425 OD1 ASP A 27 -7.212 5.813 -5.599 1.00 0.00 O ATOM 426 OD2 ASP A 27 -7.048 5.563 -3.422 1.00 0.00 O ATOM 0 H ASP A 27 -3.726 2.802 -5.563 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.345 5.623 -5.742 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.971 3.549 -5.623 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.628 3.559 -3.904 1.00 0.00 H new ATOM 431 N HIS A 28 -3.169 4.380 -2.938 1.00 0.00 N ATOM 432 CA HIS A 28 -2.618 4.775 -1.640 1.00 0.00 C ATOM 433 C HIS A 28 -1.118 5.069 -1.677 1.00 0.00 C ATOM 434 O HIS A 28 -0.514 5.314 -0.633 1.00 0.00 O ATOM 435 CB HIS A 28 -2.907 3.703 -0.587 1.00 0.00 C ATOM 436 CG HIS A 28 -4.362 3.540 -0.266 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.086 4.461 0.463 1.00 0.00 N ATOM 438 CD2 HIS A 28 -5.225 2.540 -0.560 1.00 0.00 C ATOM 439 CE1 HIS A 28 -6.328 4.029 0.606 1.00 0.00 C ATOM 440 NE2 HIS A 28 -6.433 2.864 -0.008 1.00 0.00 N ATOM 0 H HIS A 28 -3.125 3.380 -3.133 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.116 5.707 -1.374 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.514 2.749 -0.937 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.369 3.953 0.328 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -4.720 5.338 0.834 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -5.000 1.649 -1.127 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.120 4.540 1.134 1.00 0.00 H new ATOM 624 N LEU A 40 10.147 3.838 0.608 1.00 0.00 N ATOM 625 CA LEU A 40 8.703 3.648 0.618 1.00 0.00 C ATOM 626 C LEU A 40 8.266 2.896 1.873 1.00 0.00 C ATOM 627 O LEU A 40 8.568 1.716 2.042 1.00 0.00 O ATOM 628 CB LEU A 40 8.265 2.896 -0.640 1.00 0.00 C ATOM 629 CG LEU A 40 7.320 3.677 -1.560 1.00 0.00 C ATOM 630 CD1 LEU A 40 8.002 3.998 -2.881 1.00 0.00 C ATOM 631 CD2 LEU A 40 6.034 2.898 -1.797 1.00 0.00 C ATOM 0 HA LEU A 40 8.223 4.627 0.626 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.153 2.617 -1.207 1.00 0.00 H new ATOM 0 HB3 LEU A 40 7.774 1.970 -0.340 1.00 0.00 H new ATOM 0 HG LEU A 40 7.065 4.616 -1.069 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.315 4.553 -3.520 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.891 4.601 -2.695 1.00 0.00 H new ATOM 0 HD13 LEU A 40 8.290 3.071 -3.377 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.378 3.470 -2.452 1.00 0.00 H new ATOM 0 HD22 LEU A 40 6.269 1.941 -2.264 1.00 0.00 H new ATOM 0 HD23 LEU A 40 5.533 2.724 -0.845 1.00 0.00 H new ATOM 643 N ALA A 41 7.568 3.602 2.757 1.00 0.00 N ATOM 644 CA ALA A 41 7.097 3.032 4.015 1.00 0.00 C ATOM 645 C ALA A 41 5.583 2.832 4.018 1.00 0.00 C ATOM 646 O ALA A 41 4.852 3.542 3.329 1.00 0.00 O ATOM 647 CB ALA A 41 7.515 3.915 5.181 1.00 0.00 C ATOM 0 H ALA A 41 7.314 4.581 2.623 1.00 0.00 H new ATOM 0 HA ALA A 41 7.557 2.050 4.124 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.158 3.479 6.114 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.602 3.991 5.209 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.085 4.909 5.057 1.00 0.00 H new ATOM 653 N CYS A 42 5.119 1.860 4.805 1.00 0.00 N ATOM 654 CA CYS A 42 3.691 1.571 4.901 1.00 0.00 C ATOM 655 C CYS A 42 2.950 2.800 5.406 1.00 0.00 C ATOM 656 O CYS A 42 3.462 3.549 6.238 1.00 0.00 O ATOM 657 CB CYS A 42 3.451 0.398 5.853 1.00 0.00 C ATOM 658 SG CYS A 42 1.929 -0.532 5.539 1.00 0.00 S ATOM 0 H CYS A 42 5.711 1.263 5.383 1.00 0.00 H new ATOM 0 HA CYS A 42 3.319 1.305 3.912 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.298 -0.285 5.787 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.425 0.776 6.875 1.00 0.00 H new ATOM 0 HG CYS A 42 1.627 -1.237 6.589 1.00 0.00 H new ATOM 663 N ASN A 43 1.758 3.024 4.870 1.00 0.00 N ATOM 664 CA ASN A 43 0.967 4.188 5.238 1.00 0.00 C ATOM 665 C ASN A 43 -0.294 3.806 6.007 1.00 0.00 C ATOM 666 O ASN A 43 -1.359 4.384 5.793 1.00 0.00 O ATOM 667 CB ASN A 43 0.604 4.971 3.976 1.00 0.00 C ATOM 668 CG ASN A 43 1.819 5.230 3.105 1.00 0.00 C ATOM 669 OD1 ASN A 43 2.290 6.363 3.001 1.00 0.00 O ATOM 670 ND2 ASN A 43 2.335 4.178 2.473 1.00 0.00 N ATOM 0 H ASN A 43 1.319 2.415 4.180 1.00 0.00 H new ATOM 0 HA ASN A 43 1.568 4.810 5.901 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.141 4.416 3.405 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.148 5.921 4.256 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.153 4.293 1.874 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.913 3.257 2.588 1.00 0.00 H new ATOM 677 N TRP A 44 -0.166 2.844 6.914 1.00 0.00 N ATOM 678 CA TRP A 44 -1.300 2.411 7.721 1.00 0.00 C ATOM 679 C TRP A 44 -1.320 3.157 9.053 1.00 0.00 C ATOM 680 O TRP A 44 -0.274 3.530 9.583 1.00 0.00 O ATOM 681 CB TRP A 44 -1.259 0.900 7.951 1.00 0.00 C ATOM 682 CG TRP A 44 -2.463 0.190 7.408 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.688 0.077 8.002 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.558 -0.502 6.159 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.535 -0.648 7.198 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.865 -1.013 6.061 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.664 -0.739 5.113 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -4.298 -1.747 4.960 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -2.094 -1.466 4.021 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.400 -1.963 3.951 1.00 0.00 C ATOM 0 H TRP A 44 0.706 2.352 7.108 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.216 2.645 7.178 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.363 0.492 7.484 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.180 0.703 9.020 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.952 0.496 8.962 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.505 -0.877 7.413 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.654 -0.360 5.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.306 -2.132 4.905 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.410 -1.654 3.206 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.705 -2.528 3.083 1.00 0.00 H new ATOM 701 N GLU A 45 -2.518 3.387 9.574 1.00 0.00 N ATOM 702 CA GLU A 45 -2.689 4.109 10.832 1.00 0.00 C ATOM 703 C GLU A 45 -1.827 3.535 11.957 1.00 0.00 C ATOM 704 O GLU A 45 -1.123 4.276 12.643 1.00 0.00 O ATOM 705 CB GLU A 45 -4.161 4.093 11.250 1.00 0.00 C ATOM 706 CG GLU A 45 -4.801 2.717 11.176 1.00 0.00 C ATOM 707 CD GLU A 45 -5.000 2.091 12.543 1.00 0.00 C ATOM 708 OE1 GLU A 45 -5.159 2.846 13.524 1.00 0.00 O ATOM 709 OE2 GLU A 45 -4.997 0.845 12.631 1.00 0.00 O ATOM 0 H GLU A 45 -3.391 3.083 9.144 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.362 5.134 10.660 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.244 4.468 12.270 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.719 4.778 10.612 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.765 2.795 10.673 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.176 2.062 10.568 1.00 0.00 H new ATOM 716 N ASP A 46 -1.903 2.224 12.165 1.00 0.00 N ATOM 717 CA ASP A 46 -1.144 1.583 13.237 1.00 0.00 C ATOM 718 C ASP A 46 0.116 0.882 12.726 1.00 0.00 C ATOM 719 O ASP A 46 1.076 0.707 13.477 1.00 0.00 O ATOM 720 CB ASP A 46 -2.031 0.579 13.978 1.00 0.00 C ATOM 721 CG ASP A 46 -2.407 1.055 15.367 1.00 0.00 C ATOM 722 OD1 ASP A 46 -3.618 1.201 15.638 1.00 0.00 O ATOM 723 OD2 ASP A 46 -1.491 1.282 16.186 1.00 0.00 O ATOM 0 H ASP A 46 -2.477 1.588 11.611 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.823 2.371 13.918 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.938 0.403 13.399 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.510 -0.376 14.053 1.00 0.00 H new ATOM 728 N CYS A 47 0.112 0.467 11.465 1.00 0.00 N ATOM 729 CA CYS A 47 1.266 -0.228 10.900 1.00 0.00 C ATOM 730 C CYS A 47 2.466 0.698 10.748 1.00 0.00 C ATOM 731 O CYS A 47 2.339 1.835 10.293 1.00 0.00 O ATOM 732 CB CYS A 47 0.926 -0.848 9.544 1.00 0.00 C ATOM 733 SG CYS A 47 2.095 -2.119 9.013 1.00 0.00 S ATOM 0 H CYS A 47 -0.667 0.597 10.819 1.00 0.00 H new ATOM 0 HA CYS A 47 1.528 -1.021 11.601 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.072 -1.283 9.593 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.894 -0.060 8.792 1.00 0.00 H new ATOM 0 HG CYS A 47 1.490 -2.967 8.235 1.00 0.00 H new ATOM 738 N ASP A 48 3.636 0.187 11.117 1.00 0.00 N ATOM 739 CA ASP A 48 4.877 0.943 11.011 1.00 0.00 C ATOM 740 C ASP A 48 5.826 0.261 10.028 1.00 0.00 C ATOM 741 O ASP A 48 7.044 0.421 10.107 1.00 0.00 O ATOM 742 CB ASP A 48 5.544 1.068 12.382 1.00 0.00 C ATOM 743 CG ASP A 48 4.672 1.798 13.385 1.00 0.00 C ATOM 744 OD1 ASP A 48 3.432 1.713 13.266 1.00 0.00 O ATOM 745 OD2 ASP A 48 5.230 2.453 14.290 1.00 0.00 O ATOM 0 H ASP A 48 3.750 -0.754 11.494 1.00 0.00 H new ATOM 0 HA ASP A 48 4.644 1.942 10.643 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.776 0.073 12.762 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.491 1.597 12.275 1.00 0.00 H new ATOM 750 N PHE A 49 5.249 -0.503 9.103 1.00 0.00 N ATOM 751 CA PHE A 49 6.023 -1.221 8.098 1.00 0.00 C ATOM 752 C PHE A 49 6.763 -0.256 7.180 1.00 0.00 C ATOM 753 O PHE A 49 6.249 0.804 6.828 1.00 0.00 O ATOM 754 CB PHE A 49 5.120 -2.146 7.279 1.00 0.00 C ATOM 755 CG PHE A 49 5.782 -2.688 6.043 1.00 0.00 C ATOM 756 CD1 PHE A 49 6.480 -3.878 6.091 1.00 0.00 C ATOM 757 CD2 PHE A 49 5.708 -2.009 4.837 1.00 0.00 C ATOM 758 CE1 PHE A 49 7.090 -4.387 4.961 1.00 0.00 C ATOM 759 CE2 PHE A 49 6.316 -2.509 3.707 1.00 0.00 C ATOM 760 CZ PHE A 49 7.007 -3.698 3.766 1.00 0.00 C ATOM 0 H PHE A 49 4.241 -0.640 9.030 1.00 0.00 H new ATOM 0 HA PHE A 49 6.763 -1.828 8.620 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.802 -2.979 7.906 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.221 -1.602 6.991 1.00 0.00 H new ATOM 0 HD1 PHE A 49 6.550 -4.418 7.024 1.00 0.00 H new ATOM 0 HD2 PHE A 49 5.167 -1.076 4.783 1.00 0.00 H new ATOM 0 HE1 PHE A 49 7.630 -5.321 5.011 1.00 0.00 H new ATOM 0 HE2 PHE A 49 6.251 -1.968 2.774 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.483 -4.092 2.880 1.00 0.00 H new ATOM 770 N LEU A 50 7.978 -0.634 6.805 1.00 0.00 N ATOM 771 CA LEU A 50 8.803 0.190 5.931 1.00 0.00 C ATOM 772 C LEU A 50 9.422 -0.649 4.816 1.00 0.00 C ATOM 773 O LEU A 50 9.831 -1.789 5.035 1.00 0.00 O ATOM 774 CB LEU A 50 9.901 0.886 6.740 1.00 0.00 C ATOM 775 CG LEU A 50 10.964 1.614 5.908 1.00 0.00 C ATOM 776 CD1 LEU A 50 10.937 3.109 6.190 1.00 0.00 C ATOM 777 CD2 LEU A 50 12.347 1.041 6.187 1.00 0.00 C ATOM 0 H LEU A 50 8.415 -1.509 7.094 1.00 0.00 H new ATOM 0 HA LEU A 50 8.165 0.947 5.475 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.434 1.605 7.413 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.397 0.142 7.364 1.00 0.00 H new ATOM 0 HG LEU A 50 10.735 1.462 4.853 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.699 3.606 5.590 1.00 0.00 H new ATOM 0 HD12 LEU A 50 9.956 3.510 5.936 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.137 3.284 7.247 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.088 1.570 5.588 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.584 1.160 7.244 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.361 -0.018 5.929 1.00 0.00 H new ATOM 789 N GLY A 51 9.485 -0.074 3.619 1.00 0.00 N ATOM 790 CA GLY A 51 10.054 -0.776 2.484 1.00 0.00 C ATOM 791 C GLY A 51 11.038 0.080 1.709 1.00 0.00 C ATOM 792 O GLY A 51 11.133 1.286 1.936 1.00 0.00 O ATOM 0 H GLY A 51 9.151 0.868 3.415 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.557 -1.678 2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.252 -1.096 1.819 1.00 0.00 H new ATOM 796 N ASP A 52 11.772 -0.545 0.794 1.00 0.00 N ATOM 797 CA ASP A 52 12.755 0.169 -0.013 1.00 0.00 C ATOM 798 C ASP A 52 12.148 0.632 -1.334 1.00 0.00 C ATOM 799 O ASP A 52 12.530 1.671 -1.873 1.00 0.00 O ATOM 800 CB ASP A 52 13.970 -0.721 -0.281 1.00 0.00 C ATOM 801 CG ASP A 52 15.164 0.066 -0.783 1.00 0.00 C ATOM 802 OD1 ASP A 52 16.097 0.302 0.013 1.00 0.00 O ATOM 803 OD2 ASP A 52 15.167 0.446 -1.973 1.00 0.00 O ATOM 0 H ASP A 52 11.705 -1.543 0.593 1.00 0.00 H new ATOM 0 HA ASP A 52 13.073 1.049 0.546 1.00 0.00 H new ATOM 0 HB2 ASP A 52 14.243 -1.244 0.635 1.00 0.00 H new ATOM 0 HB3 ASP A 52 13.705 -1.481 -1.015 1.00 0.00 H new ATOM 808 N ASP A 53 11.202 -0.145 -1.852 1.00 0.00 N ATOM 809 CA ASP A 53 10.546 0.188 -3.112 1.00 0.00 C ATOM 810 C ASP A 53 9.035 0.007 -3.005 1.00 0.00 C ATOM 811 O ASP A 53 8.535 -0.560 -2.034 1.00 0.00 O ATOM 812 CB ASP A 53 11.100 -0.680 -4.244 1.00 0.00 C ATOM 813 CG ASP A 53 11.366 0.116 -5.507 1.00 0.00 C ATOM 814 OD1 ASP A 53 12.255 -0.286 -6.286 1.00 0.00 O ATOM 815 OD2 ASP A 53 10.684 1.142 -5.716 1.00 0.00 O ATOM 0 H ASP A 53 10.873 -1.008 -1.420 1.00 0.00 H new ATOM 0 HA ASP A 53 10.751 1.235 -3.334 1.00 0.00 H new ATOM 0 HB2 ASP A 53 12.025 -1.154 -3.915 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.393 -1.480 -4.464 1.00 0.00 H new ATOM 820 N THR A 54 8.314 0.491 -4.012 1.00 0.00 N ATOM 821 CA THR A 54 6.859 0.382 -4.032 1.00 0.00 C ATOM 822 C THR A 54 6.424 -1.078 -4.017 1.00 0.00 C ATOM 823 O THR A 54 5.422 -1.432 -3.395 1.00 0.00 O ATOM 824 CB THR A 54 6.291 1.082 -5.267 1.00 0.00 C ATOM 825 OG1 THR A 54 6.659 0.393 -6.449 1.00 0.00 O ATOM 826 CG2 THR A 54 6.753 2.516 -5.409 1.00 0.00 C ATOM 0 H THR A 54 8.713 0.962 -4.824 1.00 0.00 H new ATOM 0 HA THR A 54 6.471 0.868 -3.137 1.00 0.00 H new ATOM 0 HB THR A 54 5.210 1.078 -5.128 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.284 0.856 -7.227 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.313 2.953 -6.305 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.440 3.087 -4.535 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.840 2.542 -5.489 1.00 0.00 H new ATOM 834 N ALA A 55 7.181 -1.921 -4.710 1.00 0.00 N ATOM 835 CA ALA A 55 6.874 -3.343 -4.781 1.00 0.00 C ATOM 836 C ALA A 55 7.050 -4.017 -3.423 1.00 0.00 C ATOM 837 O ALA A 55 6.302 -4.924 -3.064 1.00 0.00 O ATOM 838 CB ALA A 55 7.743 -4.021 -5.829 1.00 0.00 C ATOM 0 H ALA A 55 8.013 -1.643 -5.231 1.00 0.00 H new ATOM 0 HA ALA A 55 5.829 -3.447 -5.072 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.502 -5.083 -5.870 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.558 -3.569 -6.803 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.794 -3.898 -5.566 1.00 0.00 H new ATOM 844 N SER A 56 8.049 -3.575 -2.674 1.00 0.00 N ATOM 845 CA SER A 56 8.320 -4.144 -1.361 1.00 0.00 C ATOM 846 C SER A 56 7.123 -3.971 -0.429 1.00 0.00 C ATOM 847 O SER A 56 6.863 -4.827 0.417 1.00 0.00 O ATOM 848 CB SER A 56 9.559 -3.492 -0.745 1.00 0.00 C ATOM 849 OG SER A 56 10.699 -4.320 -0.898 1.00 0.00 O ATOM 0 H SER A 56 8.684 -2.826 -2.951 1.00 0.00 H new ATOM 0 HA SER A 56 8.503 -5.211 -1.489 1.00 0.00 H new ATOM 0 HB2 SER A 56 9.740 -2.527 -1.219 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.385 -3.300 0.314 1.00 0.00 H new ATOM 0 HG SER A 56 11.478 -3.881 -0.498 1.00 0.00 H new ATOM 855 N ILE A 57 6.395 -2.866 -0.581 1.00 0.00 N ATOM 856 CA ILE A 57 5.235 -2.614 0.263 1.00 0.00 C ATOM 857 C ILE A 57 4.083 -3.530 -0.108 1.00 0.00 C ATOM 858 O ILE A 57 3.478 -4.159 0.758 1.00 0.00 O ATOM 859 CB ILE A 57 4.755 -1.147 0.176 1.00 0.00 C ATOM 860 CG1 ILE A 57 5.849 -0.194 0.662 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.477 -0.954 0.986 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.403 1.252 0.737 1.00 0.00 C ATOM 0 H ILE A 57 6.587 -2.141 -1.272 1.00 0.00 H new ATOM 0 HA ILE A 57 5.552 -2.814 1.286 1.00 0.00 H new ATOM 0 HB ILE A 57 4.539 -0.917 -0.867 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.186 -0.513 1.648 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.707 -0.267 -0.007 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.154 0.084 0.913 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.696 -1.606 0.594 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.667 -1.203 2.030 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.229 1.870 1.089 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.094 1.589 -0.252 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.565 1.339 1.428 1.00 0.00 H new ATOM 874 N VAL A 58 3.783 -3.604 -1.401 1.00 0.00 N ATOM 875 CA VAL A 58 2.690 -4.438 -1.877 1.00 0.00 C ATOM 876 C VAL A 58 2.869 -5.879 -1.426 1.00 0.00 C ATOM 877 O VAL A 58 1.897 -6.566 -1.112 1.00 0.00 O ATOM 878 CB VAL A 58 2.560 -4.383 -3.408 1.00 0.00 C ATOM 879 CG1 VAL A 58 2.238 -2.971 -3.866 1.00 0.00 C ATOM 880 CG2 VAL A 58 3.823 -4.890 -4.080 1.00 0.00 C ATOM 0 H VAL A 58 4.280 -3.098 -2.134 1.00 0.00 H new ATOM 0 HA VAL A 58 1.772 -4.042 -1.442 1.00 0.00 H new ATOM 0 HB VAL A 58 1.738 -5.036 -3.701 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.150 -2.952 -4.952 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.297 -2.650 -3.420 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.036 -2.297 -3.555 1.00 0.00 H new ATOM 0 HG21 VAL A 58 3.704 -4.840 -5.162 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.669 -4.272 -3.779 1.00 0.00 H new ATOM 0 HG23 VAL A 58 4.004 -5.923 -3.782 1.00 0.00 H new ATOM 890 N ASN A 59 4.117 -6.324 -1.362 1.00 0.00 N ATOM 891 CA ASN A 59 4.411 -7.672 -0.911 1.00 0.00 C ATOM 892 C ASN A 59 4.038 -7.795 0.561 1.00 0.00 C ATOM 893 O ASN A 59 3.463 -8.790 0.993 1.00 0.00 O ATOM 894 CB ASN A 59 5.893 -7.993 -1.116 1.00 0.00 C ATOM 895 CG ASN A 59 6.277 -9.353 -0.566 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.487 -10.304 -1.318 1.00 0.00 O ATOM 897 ND2 ASN A 59 6.371 -9.450 0.755 1.00 0.00 N ATOM 0 H ASN A 59 4.936 -5.772 -1.616 1.00 0.00 H new ATOM 0 HA ASN A 59 3.828 -8.385 -1.494 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.125 -7.957 -2.180 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.497 -7.226 -0.632 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.626 -10.339 1.184 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.188 -8.635 1.341 1.00 0.00 H new ATOM 904 N HIS A 60 4.365 -6.761 1.323 1.00 0.00 N ATOM 905 CA HIS A 60 4.055 -6.729 2.744 1.00 0.00 C ATOM 906 C HIS A 60 2.552 -6.566 2.968 1.00 0.00 C ATOM 907 O HIS A 60 1.966 -7.224 3.827 1.00 0.00 O ATOM 908 CB HIS A 60 4.824 -5.590 3.425 1.00 0.00 C ATOM 909 CG HIS A 60 4.130 -5.021 4.628 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.075 -5.675 5.840 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.389 -3.897 4.776 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.320 -4.984 6.676 1.00 0.00 C ATOM 913 NE2 HIS A 60 2.892 -3.903 6.052 1.00 0.00 N ATOM 0 H HIS A 60 4.847 -5.930 0.979 1.00 0.00 H new ATOM 0 HA HIS A 60 4.363 -7.676 3.186 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.806 -5.956 3.724 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.988 -4.792 2.701 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.221 -3.137 4.027 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.092 -5.257 7.696 1.00 0.00 H new ATOM 0 HE2 HIS A 60 2.288 -3.187 6.455 1.00 0.00 H new ATOM 921 N ILE A 61 1.942 -5.664 2.205 1.00 0.00 N ATOM 922 CA ILE A 61 0.516 -5.385 2.331 1.00 0.00 C ATOM 923 C ILE A 61 -0.342 -6.607 2.040 1.00 0.00 C ATOM 924 O ILE A 61 -1.304 -6.879 2.750 1.00 0.00 O ATOM 925 CB ILE A 61 0.075 -4.236 1.405 1.00 0.00 C ATOM 926 CG1 ILE A 61 1.078 -3.072 1.491 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.337 -3.794 1.767 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.500 -1.704 1.170 1.00 0.00 C ATOM 0 H ILE A 61 2.416 -5.112 1.490 1.00 0.00 H new ATOM 0 HA ILE A 61 0.365 -5.091 3.370 1.00 0.00 H new ATOM 0 HB ILE A 61 0.062 -4.583 0.372 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.497 -3.046 2.497 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.903 -3.271 0.807 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.644 -2.981 1.109 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -2.022 -4.634 1.650 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.357 -3.451 2.801 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.282 -0.949 1.257 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.108 -1.704 0.153 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.305 -1.476 1.869 1.00 0.00 H new ATOM 940 N ASN A 62 -0.007 -7.341 0.996 1.00 0.00 N ATOM 941 CA ASN A 62 -0.783 -8.522 0.646 1.00 0.00 C ATOM 942 C ASN A 62 -0.658 -9.598 1.730 1.00 0.00 C ATOM 943 O ASN A 62 -1.623 -10.299 2.036 1.00 0.00 O ATOM 944 CB ASN A 62 -0.343 -9.073 -0.720 1.00 0.00 C ATOM 945 CG ASN A 62 0.574 -10.269 -0.591 1.00 0.00 C ATOM 946 OD1 ASN A 62 0.240 -11.379 -1.007 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.738 -10.040 -0.009 1.00 0.00 N ATOM 0 H ASN A 62 0.784 -7.147 0.382 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.831 -8.232 0.577 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.224 -9.355 -1.296 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.165 -8.287 -1.279 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.406 -10.801 0.112 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.968 -9.102 0.319 1.00 0.00 H new ATOM 954 N ALA A 63 0.544 -9.735 2.290 1.00 0.00 N ATOM 955 CA ALA A 63 0.803 -10.738 3.317 1.00 0.00 C ATOM 956 C ALA A 63 0.330 -10.298 4.699 1.00 0.00 C ATOM 957 O ALA A 63 -0.272 -11.079 5.436 1.00 0.00 O ATOM 958 CB ALA A 63 2.287 -11.067 3.356 1.00 0.00 C ATOM 0 H ALA A 63 1.353 -9.162 2.048 1.00 0.00 H new ATOM 0 HA ALA A 63 0.231 -11.627 3.051 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.473 -11.817 4.125 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.599 -11.456 2.387 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.854 -10.164 3.584 1.00 0.00 H new ATOM 964 N GLN A 64 0.627 -9.054 5.055 1.00 0.00 N ATOM 965 CA GLN A 64 0.254 -8.525 6.361 1.00 0.00 C ATOM 966 C GLN A 64 -1.076 -7.781 6.325 1.00 0.00 C ATOM 967 O GLN A 64 -1.711 -7.590 7.362 1.00 0.00 O ATOM 968 CB GLN A 64 1.358 -7.615 6.897 1.00 0.00 C ATOM 969 CG GLN A 64 2.330 -8.337 7.815 1.00 0.00 C ATOM 970 CD GLN A 64 3.717 -8.466 7.219 1.00 0.00 C ATOM 971 OE1 GLN A 64 4.660 -7.812 7.664 1.00 0.00 O ATOM 972 NE2 GLN A 64 3.849 -9.314 6.205 1.00 0.00 N ATOM 0 H GLN A 64 1.125 -8.393 4.458 1.00 0.00 H new ATOM 0 HA GLN A 64 0.129 -9.375 7.032 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.908 -7.188 6.058 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.905 -6.784 7.438 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.395 -7.800 8.762 1.00 0.00 H new ATOM 0 HG3 GLN A 64 1.942 -9.331 8.038 1.00 0.00 H new ATOM 0 HE21 GLN A 64 3.040 -9.836 5.868 1.00 0.00 H new ATOM 0 HE22 GLN A 64 4.759 -9.443 5.763 1.00 0.00 H new ATOM 981 N HIS A 65 -1.504 -7.365 5.138 1.00 0.00 N ATOM 982 CA HIS A 65 -2.775 -6.648 5.012 1.00 0.00 C ATOM 983 C HIS A 65 -3.687 -7.340 4.004 1.00 0.00 C ATOM 984 O HIS A 65 -3.405 -8.505 3.654 1.00 0.00 O ATOM 985 CB HIS A 65 -2.556 -5.187 4.594 1.00 0.00 C ATOM 986 CG HIS A 65 -1.701 -4.387 5.534 1.00 0.00 C ATOM 987 ND1 HIS A 65 -2.157 -3.885 6.737 1.00 0.00 N ATOM 988 CD2 HIS A 65 -0.414 -3.983 5.429 1.00 0.00 C ATOM 989 CE1 HIS A 65 -1.183 -3.206 7.326 1.00 0.00 C ATOM 990 NE2 HIS A 65 -0.117 -3.254 6.550 1.00 0.00 N ATOM 991 OXT HIS A 65 -4.676 -6.710 3.574 1.00 0.00 O ATOM 0 H HIS A 65 -1.002 -7.507 4.261 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.252 -6.658 5.992 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.098 -5.171 3.605 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.527 -4.700 4.504 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -3.096 -4.016 7.113 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.257 -4.196 4.610 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.250 -2.700 8.278 1.00 0.00 H new