USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 472 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 Single : A 1 GLU N :NH3+ 168:sc= -0.055 (180deg=-0.247) USER MOD Single : A 10 SER OG : rot 15:sc= 0.27 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 20 THR OG1 : rot 7:sc= 0.0967 USER MOD Single : A 22 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0116) USER MOD Single : A 25 GLN : amide:sc= -0.0324 X(o=-0.032,f=-0.22) USER MOD Single : A 28 GLN : amide:sc= -0.899 K(o=-0.9,f=-2.4!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 MET CE :methyl 177:sc= 0 (180deg=-0.00975) USER MOD Single : A 42 LYS NZ :NH3+ -142:sc= -1.07 (180deg=-1.8) USER MOD Single : A 45 THR OG1 : rot -26:sc= -0.664 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -9.84! C(o=-9.8!,f=-9.5!) USER MOD Single : A 63 SER OG : rot 180:sc=6.12e-05 USER MOD Single : A 69 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 72 HIS : no HD1:sc= -3.2! C(o=-3.2!,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -0.316 12.239 3.533 1.00 0.00 N ATOM 2 CA GLU A 1 -0.867 11.693 4.801 1.00 0.00 C ATOM 3 C GLU A 1 -2.016 10.726 4.533 1.00 0.00 C ATOM 4 O GLU A 1 -2.897 10.545 5.373 1.00 0.00 O ATOM 5 CB GLU A 1 -1.349 12.859 5.666 1.00 0.00 C ATOM 6 CG GLU A 1 -1.204 12.610 7.159 1.00 0.00 C ATOM 7 CD GLU A 1 0.139 13.063 7.697 1.00 0.00 C ATOM 8 OE1 GLU A 1 1.102 12.270 7.637 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.227 14.212 8.181 1.00 0.00 O ATOM 0 H1 GLU A 1 0.317 13.037 3.745 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.217 11.496 3.038 1.00 0.00 H new ATOM 0 H3 GLU A 1 -1.096 12.567 2.928 1.00 0.00 H new ATOM 0 HA GLU A 1 -0.086 11.138 5.320 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.788 13.755 5.399 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -2.396 13.060 5.440 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -1.999 13.133 7.690 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.332 11.546 7.361 1.00 0.00 H new ATOM 18 N ALA A 2 -2.000 10.107 3.357 1.00 0.00 N ATOM 19 CA ALA A 2 -3.041 9.158 2.979 1.00 0.00 C ATOM 20 C ALA A 2 -2.934 7.874 3.794 1.00 0.00 C ATOM 21 O ALA A 2 -1.847 7.316 3.951 1.00 0.00 O ATOM 22 CB ALA A 2 -2.960 8.850 1.492 1.00 0.00 C ATOM 0 H ALA A 2 -1.278 10.245 2.650 1.00 0.00 H new ATOM 0 HA ALA A 2 -4.008 9.613 3.192 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.743 8.140 1.224 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -3.093 9.770 0.922 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.986 8.419 1.262 1.00 0.00 H new ATOM 28 N GLY A 3 -4.066 7.410 4.311 1.00 0.00 N ATOM 29 CA GLY A 3 -4.076 6.195 5.104 1.00 0.00 C ATOM 30 C GLY A 3 -3.088 6.248 6.252 1.00 0.00 C ATOM 31 O GLY A 3 -3.454 6.573 7.381 1.00 0.00 O ATOM 0 H GLY A 3 -4.977 7.854 4.195 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.079 6.030 5.498 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.841 5.344 4.464 1.00 0.00 H new ATOM 35 N GLU A 4 -1.831 5.928 5.962 1.00 0.00 N ATOM 36 CA GLU A 4 -0.785 5.941 6.979 1.00 0.00 C ATOM 37 C GLU A 4 0.293 6.963 6.635 1.00 0.00 C ATOM 38 O GLU A 4 0.150 7.733 5.685 1.00 0.00 O ATOM 39 CB GLU A 4 -0.159 4.551 7.114 1.00 0.00 C ATOM 40 CG GLU A 4 -1.035 3.557 7.859 1.00 0.00 C ATOM 41 CD GLU A 4 -0.279 2.812 8.942 1.00 0.00 C ATOM 42 OE1 GLU A 4 0.573 1.966 8.597 1.00 0.00 O ATOM 43 OE2 GLU A 4 -0.539 3.074 10.135 1.00 0.00 O ATOM 0 H GLU A 4 -1.512 5.657 5.032 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.239 6.222 7.929 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.054 4.160 6.119 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.796 4.641 7.632 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.878 4.085 8.306 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.448 2.840 7.150 1.00 0.00 H new ATOM 50 N GLU A 5 1.376 6.961 7.406 1.00 0.00 N ATOM 51 CA GLU A 5 2.479 7.884 7.173 1.00 0.00 C ATOM 52 C GLU A 5 3.207 7.516 5.884 1.00 0.00 C ATOM 53 O GLU A 5 2.595 7.000 4.951 1.00 0.00 O ATOM 54 CB GLU A 5 3.451 7.862 8.355 1.00 0.00 C ATOM 55 CG GLU A 5 2.762 7.782 9.708 1.00 0.00 C ATOM 56 CD GLU A 5 3.612 8.347 10.829 1.00 0.00 C ATOM 57 OE1 GLU A 5 4.819 8.027 10.878 1.00 0.00 O ATOM 58 OE2 GLU A 5 3.072 9.110 11.657 1.00 0.00 O ATOM 0 H GLU A 5 1.512 6.331 8.196 1.00 0.00 H new ATOM 0 HA GLU A 5 2.076 8.892 7.074 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.122 7.010 8.247 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.069 8.760 8.324 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.818 8.325 9.664 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.521 6.742 9.928 1.00 0.00 H new ATOM 65 N CYS A 6 4.512 7.774 5.835 1.00 0.00 N ATOM 66 CA CYS A 6 5.302 7.453 4.651 1.00 0.00 C ATOM 67 C CYS A 6 4.880 8.317 3.466 1.00 0.00 C ATOM 68 O CYS A 6 3.700 8.625 3.298 1.00 0.00 O ATOM 69 CB CYS A 6 5.138 5.970 4.309 1.00 0.00 C ATOM 70 SG CYS A 6 5.984 5.437 2.783 1.00 0.00 S ATOM 0 H CYS A 6 5.041 8.201 6.596 1.00 0.00 H new ATOM 0 HA CYS A 6 6.351 7.660 4.865 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.514 5.376 5.142 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.075 5.749 4.214 1.00 0.00 H new ATOM 75 N ASP A 7 5.851 8.706 2.647 1.00 0.00 N ATOM 76 CA ASP A 7 5.579 9.534 1.478 1.00 0.00 C ATOM 77 C ASP A 7 5.678 8.710 0.199 1.00 0.00 C ATOM 78 O ASP A 7 4.952 8.949 -0.766 1.00 0.00 O ATOM 79 CB ASP A 7 6.558 10.708 1.419 1.00 0.00 C ATOM 80 CG ASP A 7 6.317 11.718 2.523 1.00 0.00 C ATOM 81 OD1 ASP A 7 6.268 11.308 3.702 1.00 0.00 O ATOM 82 OD2 ASP A 7 6.177 12.919 2.209 1.00 0.00 O ATOM 0 H ASP A 7 6.833 8.461 2.771 1.00 0.00 H new ATOM 0 HA ASP A 7 4.564 9.922 1.564 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.578 10.331 1.492 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.470 11.203 0.452 1.00 0.00 H new ATOM 87 N CYS A 8 6.581 7.736 0.204 1.00 0.00 N ATOM 88 CA CYS A 8 6.780 6.868 -0.951 1.00 0.00 C ATOM 89 C CYS A 8 5.794 5.699 -0.937 1.00 0.00 C ATOM 90 O CYS A 8 6.144 4.595 -1.343 1.00 0.00 O ATOM 91 CB CYS A 8 8.196 6.286 -0.947 1.00 0.00 C ATOM 92 SG CYS A 8 9.565 7.486 -0.870 1.00 0.00 S ATOM 0 H CYS A 8 7.188 7.527 0.997 1.00 0.00 H new ATOM 0 HA CYS A 8 6.621 7.476 -1.841 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.285 5.611 -0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.320 5.683 -1.847 1.00 0.00 H new ATOM 97 N GLY A 9 4.572 5.925 -0.467 1.00 0.00 N ATOM 98 CA GLY A 9 3.609 4.846 -0.412 1.00 0.00 C ATOM 99 C GLY A 9 2.558 4.945 -1.487 1.00 0.00 C ATOM 100 O GLY A 9 1.606 5.717 -1.368 1.00 0.00 O ATOM 0 H GLY A 9 4.236 6.826 -0.127 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.131 3.894 -0.508 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.125 4.847 0.564 1.00 0.00 H new ATOM 104 N SER A 10 2.725 4.157 -2.537 1.00 0.00 N ATOM 105 CA SER A 10 1.775 4.156 -3.631 1.00 0.00 C ATOM 106 C SER A 10 1.692 2.778 -4.279 1.00 0.00 C ATOM 107 O SER A 10 2.710 2.112 -4.465 1.00 0.00 O ATOM 108 CB SER A 10 2.163 5.205 -4.675 1.00 0.00 C ATOM 109 OG SER A 10 1.755 6.501 -4.273 1.00 0.00 O ATOM 0 H SER A 10 3.508 3.513 -2.652 1.00 0.00 H new ATOM 0 HA SER A 10 0.794 4.405 -3.227 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.242 5.191 -4.825 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.704 4.957 -5.632 1.00 0.00 H new ATOM 0 HG SER A 10 1.534 6.493 -3.318 1.00 0.00 H new ATOM 115 N PRO A 11 0.478 2.330 -4.639 1.00 0.00 N ATOM 116 CA PRO A 11 0.285 1.025 -5.278 1.00 0.00 C ATOM 117 C PRO A 11 1.210 0.857 -6.476 1.00 0.00 C ATOM 118 O PRO A 11 0.856 1.195 -7.605 1.00 0.00 O ATOM 119 CB PRO A 11 -1.180 1.054 -5.717 1.00 0.00 C ATOM 120 CG PRO A 11 -1.833 2.025 -4.793 1.00 0.00 C ATOM 121 CD PRO A 11 -0.789 3.058 -4.463 1.00 0.00 C ATOM 0 HA PRO A 11 0.513 0.192 -4.613 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.276 1.370 -6.756 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.636 0.067 -5.641 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.702 2.486 -5.263 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.186 1.526 -3.890 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.853 3.920 -5.127 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.900 3.431 -3.445 1.00 0.00 H new ATOM 129 N GLY A 12 2.410 0.360 -6.207 1.00 0.00 N ATOM 130 CA GLY A 12 3.400 0.180 -7.251 1.00 0.00 C ATOM 131 C GLY A 12 4.715 0.796 -6.834 1.00 0.00 C ATOM 132 O GLY A 12 5.786 0.380 -7.275 1.00 0.00 O ATOM 0 H GLY A 12 2.717 0.076 -5.277 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.536 -0.882 -7.454 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.052 0.640 -8.176 1.00 0.00 H new ATOM 136 N ASN A 13 4.610 1.780 -5.948 1.00 0.00 N ATOM 137 CA ASN A 13 5.765 2.472 -5.401 1.00 0.00 C ATOM 138 C ASN A 13 5.804 2.248 -3.895 1.00 0.00 C ATOM 139 O ASN A 13 5.689 3.183 -3.107 1.00 0.00 O ATOM 140 CB ASN A 13 5.697 3.968 -5.714 1.00 0.00 C ATOM 141 CG ASN A 13 6.126 4.282 -7.134 1.00 0.00 C ATOM 142 OD1 ASN A 13 5.568 3.753 -8.095 1.00 0.00 O ATOM 143 ND2 ASN A 13 7.125 5.147 -7.273 1.00 0.00 N ATOM 0 H ASN A 13 3.717 2.119 -5.589 1.00 0.00 H new ATOM 0 HA ASN A 13 6.673 2.076 -5.856 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.678 4.323 -5.558 1.00 0.00 H new ATOM 0 HB3 ASN A 13 6.334 4.512 -5.016 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.458 5.396 -8.204 1.00 0.00 H new ATOM 0 HD22 ASN A 13 7.559 5.562 -6.448 1.00 0.00 H new ATOM 150 N PRO A 14 5.957 0.980 -3.493 1.00 0.00 N ATOM 151 CA PRO A 14 6.008 0.553 -2.092 1.00 0.00 C ATOM 152 C PRO A 14 6.842 1.460 -1.210 1.00 0.00 C ATOM 153 O PRO A 14 8.064 1.454 -1.322 1.00 0.00 O ATOM 154 CB PRO A 14 6.678 -0.832 -2.175 1.00 0.00 C ATOM 155 CG PRO A 14 7.081 -0.991 -3.609 1.00 0.00 C ATOM 156 CD PRO A 14 6.099 -0.168 -4.377 1.00 0.00 C ATOM 0 HA PRO A 14 5.014 0.562 -1.645 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.543 -0.891 -1.515 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.990 -1.621 -1.870 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.101 -0.644 -3.774 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.046 -2.036 -3.916 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.474 0.112 -5.361 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.155 -0.689 -4.533 1.00 0.00 H new ATOM 164 N CYS A 15 6.166 2.196 -0.306 1.00 0.00 N ATOM 165 CA CYS A 15 6.826 3.097 0.652 1.00 0.00 C ATOM 166 C CYS A 15 8.275 3.313 0.298 1.00 0.00 C ATOM 167 O CYS A 15 9.162 3.151 1.136 1.00 0.00 O ATOM 168 CB CYS A 15 6.740 2.557 2.077 1.00 0.00 C ATOM 169 SG CYS A 15 7.032 3.803 3.379 1.00 0.00 S ATOM 0 H CYS A 15 5.150 2.181 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 15 6.298 4.049 0.597 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.753 2.118 2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.467 1.753 2.192 1.00 0.00 H new ATOM 174 N CYS A 16 8.493 3.686 -0.949 1.00 0.00 N ATOM 175 CA CYS A 16 9.815 3.960 -1.455 1.00 0.00 C ATOM 176 C CYS A 16 10.512 2.730 -2.009 1.00 0.00 C ATOM 177 O CYS A 16 10.385 1.634 -1.487 1.00 0.00 O ATOM 178 CB CYS A 16 10.653 4.651 -0.381 1.00 0.00 C ATOM 179 SG CYS A 16 11.242 6.318 -0.854 1.00 0.00 S ATOM 0 H CYS A 16 7.751 3.807 -1.639 1.00 0.00 H new ATOM 0 HA CYS A 16 9.703 4.635 -2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.062 4.731 0.531 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.514 4.025 -0.148 1.00 0.00 H new ATOM 184 N ASP A 17 11.231 2.933 -3.107 1.00 0.00 N ATOM 185 CA ASP A 17 11.939 1.843 -3.770 1.00 0.00 C ATOM 186 C ASP A 17 13.247 2.301 -4.429 1.00 0.00 C ATOM 187 O ASP A 17 14.010 1.472 -4.929 1.00 0.00 O ATOM 188 CB ASP A 17 11.030 1.211 -4.822 1.00 0.00 C ATOM 189 CG ASP A 17 10.753 2.144 -5.984 1.00 0.00 C ATOM 190 OD1 ASP A 17 10.487 3.339 -5.736 1.00 0.00 O ATOM 191 OD2 ASP A 17 10.802 1.681 -7.143 1.00 0.00 O ATOM 0 H ASP A 17 11.339 3.842 -3.557 1.00 0.00 H new ATOM 0 HA ASP A 17 12.202 1.114 -3.004 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.492 0.297 -5.196 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.087 0.924 -4.358 1.00 0.00 H new ATOM 196 N ALA A 18 13.502 3.612 -4.455 1.00 0.00 N ATOM 197 CA ALA A 18 14.713 4.143 -5.073 1.00 0.00 C ATOM 198 C ALA A 18 14.543 4.264 -6.584 1.00 0.00 C ATOM 199 O ALA A 18 14.963 5.247 -7.194 1.00 0.00 O ATOM 200 CB ALA A 18 15.906 3.260 -4.742 1.00 0.00 C ATOM 0 H ALA A 18 12.886 4.321 -4.056 1.00 0.00 H new ATOM 0 HA ALA A 18 14.893 5.140 -4.670 1.00 0.00 H new ATOM 0 HB1 ALA A 18 16.802 3.668 -5.210 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.044 3.225 -3.661 1.00 0.00 H new ATOM 0 HB3 ALA A 18 15.728 2.252 -5.117 1.00 0.00 H new ATOM 206 N ALA A 19 13.924 3.251 -7.177 1.00 0.00 N ATOM 207 CA ALA A 19 13.687 3.216 -8.609 1.00 0.00 C ATOM 208 C ALA A 19 12.759 2.060 -8.961 1.00 0.00 C ATOM 209 O ALA A 19 11.927 2.165 -9.862 1.00 0.00 O ATOM 210 CB ALA A 19 15.004 3.090 -9.350 1.00 0.00 C ATOM 0 H ALA A 19 13.574 2.434 -6.677 1.00 0.00 H new ATOM 0 HA ALA A 19 13.206 4.146 -8.912 1.00 0.00 H new ATOM 0 HB1 ALA A 19 14.817 3.064 -10.423 1.00 0.00 H new ATOM 0 HB2 ALA A 19 15.638 3.944 -9.113 1.00 0.00 H new ATOM 0 HB3 ALA A 19 15.505 2.171 -9.047 1.00 0.00 H new ATOM 216 N THR A 20 12.907 0.957 -8.231 1.00 0.00 N ATOM 217 CA THR A 20 12.086 -0.227 -8.444 1.00 0.00 C ATOM 218 C THR A 20 11.826 -0.924 -7.113 1.00 0.00 C ATOM 219 O THR A 20 12.767 -1.358 -6.450 1.00 0.00 O ATOM 220 CB THR A 20 12.776 -1.186 -9.415 1.00 0.00 C ATOM 221 OG1 THR A 20 12.709 -0.691 -10.741 1.00 0.00 O ATOM 222 CG2 THR A 20 12.176 -2.575 -9.413 1.00 0.00 C ATOM 0 H THR A 20 13.593 0.861 -7.483 1.00 0.00 H new ATOM 0 HA THR A 20 11.134 0.079 -8.877 1.00 0.00 H new ATOM 0 HB THR A 20 13.808 -1.253 -9.070 1.00 0.00 H new ATOM 0 HG1 THR A 20 12.324 0.210 -10.735 1.00 0.00 H new ATOM 0 HG21 THR A 20 12.712 -3.204 -10.124 1.00 0.00 H new ATOM 0 HG22 THR A 20 12.257 -3.005 -8.415 1.00 0.00 H new ATOM 0 HG23 THR A 20 11.126 -2.518 -9.699 1.00 0.00 H new ATOM 230 N CYS A 21 10.546 -1.003 -6.732 1.00 0.00 N ATOM 231 CA CYS A 21 10.121 -1.624 -5.470 1.00 0.00 C ATOM 232 C CYS A 21 11.265 -2.357 -4.767 1.00 0.00 C ATOM 233 O CYS A 21 11.519 -3.531 -5.034 1.00 0.00 O ATOM 234 CB CYS A 21 8.963 -2.593 -5.731 1.00 0.00 C ATOM 235 SG CYS A 21 7.517 -1.819 -6.530 1.00 0.00 S ATOM 0 H CYS A 21 9.774 -0.638 -7.290 1.00 0.00 H new ATOM 0 HA CYS A 21 9.794 -0.823 -4.807 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.320 -3.409 -6.360 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.650 -3.033 -4.784 1.00 0.00 H new ATOM 240 N LYS A 22 11.958 -1.652 -3.868 1.00 0.00 N ATOM 241 CA LYS A 22 13.073 -2.241 -3.132 1.00 0.00 C ATOM 242 C LYS A 22 13.583 -1.313 -2.026 1.00 0.00 C ATOM 243 O LYS A 22 14.766 -0.976 -1.996 1.00 0.00 O ATOM 244 CB LYS A 22 14.217 -2.582 -4.088 1.00 0.00 C ATOM 245 CG LYS A 22 14.240 -4.041 -4.514 1.00 0.00 C ATOM 246 CD LYS A 22 14.590 -4.186 -5.986 1.00 0.00 C ATOM 247 CE LYS A 22 16.060 -4.522 -6.178 1.00 0.00 C ATOM 248 NZ LYS A 22 16.949 -3.450 -5.651 1.00 0.00 N ATOM 0 H LYS A 22 11.766 -0.678 -3.635 1.00 0.00 H new ATOM 0 HA LYS A 22 12.705 -3.152 -2.661 1.00 0.00 H new ATOM 0 HB2 LYS A 22 14.137 -1.954 -4.976 1.00 0.00 H new ATOM 0 HB3 LYS A 22 15.165 -2.337 -3.609 1.00 0.00 H new ATOM 0 HG2 LYS A 22 14.966 -4.586 -3.911 1.00 0.00 H new ATOM 0 HG3 LYS A 22 13.266 -4.492 -4.324 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.976 -4.968 -6.432 1.00 0.00 H new ATOM 0 HD3 LYS A 22 14.356 -3.259 -6.510 1.00 0.00 H new ATOM 0 HE2 LYS A 22 16.286 -5.462 -5.674 1.00 0.00 H new ATOM 0 HE3 LYS A 22 16.262 -4.673 -7.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.940 -3.686 -5.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 16.705 -2.545 -6.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.824 -3.370 -4.622 1.00 0.00 H new ATOM 262 N LEU A 23 12.697 -0.898 -1.121 1.00 0.00 N ATOM 263 CA LEU A 23 13.102 -0.006 -0.028 1.00 0.00 C ATOM 264 C LEU A 23 14.025 -0.716 0.958 1.00 0.00 C ATOM 265 O LEU A 23 14.354 -1.890 0.785 1.00 0.00 O ATOM 266 CB LEU A 23 11.896 0.570 0.739 1.00 0.00 C ATOM 267 CG LEU A 23 10.717 -0.376 1.043 1.00 0.00 C ATOM 268 CD1 LEU A 23 9.508 -0.005 0.203 1.00 0.00 C ATOM 269 CD2 LEU A 23 11.073 -1.838 0.829 1.00 0.00 C ATOM 0 H LEU A 23 11.711 -1.158 -1.119 1.00 0.00 H new ATOM 0 HA LEU A 23 13.637 0.819 -0.499 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.260 0.966 1.687 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.509 1.414 0.169 1.00 0.00 H new ATOM 0 HG LEU A 23 10.477 -0.253 2.099 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.685 -0.683 0.430 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.208 1.018 0.429 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.761 -0.084 -0.854 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.208 -2.460 1.057 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.368 -1.993 -0.209 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.899 -2.111 1.485 1.00 0.00 H new ATOM 281 N ARG A 24 14.433 0.008 1.995 1.00 0.00 N ATOM 282 CA ARG A 24 15.312 -0.544 3.018 1.00 0.00 C ATOM 283 C ARG A 24 14.516 -0.950 4.255 1.00 0.00 C ATOM 284 O ARG A 24 15.052 -1.569 5.174 1.00 0.00 O ATOM 285 CB ARG A 24 16.387 0.476 3.401 1.00 0.00 C ATOM 286 CG ARG A 24 17.524 0.568 2.397 1.00 0.00 C ATOM 287 CD ARG A 24 18.762 1.198 3.015 1.00 0.00 C ATOM 288 NE ARG A 24 19.879 0.261 3.081 1.00 0.00 N ATOM 289 CZ ARG A 24 20.654 -0.035 2.043 1.00 0.00 C ATOM 290 NH1 ARG A 24 20.433 0.534 0.866 1.00 0.00 N ATOM 291 NH2 ARG A 24 21.650 -0.899 2.181 1.00 0.00 N ATOM 0 H ARG A 24 14.168 0.981 2.149 1.00 0.00 H new ATOM 0 HA ARG A 24 15.794 -1.432 2.609 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.924 1.458 3.504 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.795 0.212 4.377 1.00 0.00 H new ATOM 0 HG2 ARG A 24 17.767 -0.429 2.028 1.00 0.00 H new ATOM 0 HG3 ARG A 24 17.205 1.157 1.537 1.00 0.00 H new ATOM 0 HD2 ARG A 24 19.055 2.070 2.430 1.00 0.00 H new ATOM 0 HD3 ARG A 24 18.526 1.552 4.019 1.00 0.00 H new ATOM 0 HE ARG A 24 20.076 -0.192 3.974 1.00 0.00 H new ATOM 0 HH11 ARG A 24 19.668 1.199 0.757 1.00 0.00 H new ATOM 0 HH12 ARG A 24 21.028 0.306 0.070 1.00 0.00 H new ATOM 0 HH21 ARG A 24 21.823 -1.338 3.085 1.00 0.00 H new ATOM 0 HH22 ARG A 24 22.244 -1.125 1.383 1.00 0.00 H new ATOM 305 N GLN A 25 13.235 -0.598 4.270 1.00 0.00 N ATOM 306 CA GLN A 25 12.364 -0.926 5.392 1.00 0.00 C ATOM 307 C GLN A 25 11.343 -1.988 4.998 1.00 0.00 C ATOM 308 O GLN A 25 11.645 -3.181 4.998 1.00 0.00 O ATOM 309 CB GLN A 25 11.657 0.333 5.901 1.00 0.00 C ATOM 310 CG GLN A 25 12.453 1.096 6.947 1.00 0.00 C ATOM 311 CD GLN A 25 13.067 2.369 6.397 1.00 0.00 C ATOM 312 OE1 GLN A 25 12.392 3.169 5.750 1.00 0.00 O ATOM 313 NE2 GLN A 25 14.356 2.561 6.652 1.00 0.00 N ATOM 0 H GLN A 25 12.777 -0.085 3.517 1.00 0.00 H new ATOM 0 HA GLN A 25 12.980 -1.331 6.195 1.00 0.00 H new ATOM 0 HB2 GLN A 25 11.455 0.993 5.057 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.692 0.052 6.324 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.801 1.344 7.785 1.00 0.00 H new ATOM 0 HG3 GLN A 25 13.243 0.454 7.336 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.877 1.871 7.193 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.825 3.399 6.307 1.00 0.00 H new ATOM 322 N GLY A 26 10.138 -1.550 4.661 1.00 0.00 N ATOM 323 CA GLY A 26 9.096 -2.479 4.268 1.00 0.00 C ATOM 324 C GLY A 26 7.759 -1.800 4.036 1.00 0.00 C ATOM 325 O GLY A 26 6.843 -1.927 4.848 1.00 0.00 O ATOM 0 H GLY A 26 9.863 -0.568 4.653 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.400 -2.994 3.357 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.983 -3.239 5.041 1.00 0.00 H new ATOM 329 N ALA A 27 7.656 -1.068 2.929 1.00 0.00 N ATOM 330 CA ALA A 27 6.437 -0.353 2.579 1.00 0.00 C ATOM 331 C ALA A 27 5.167 -1.131 2.916 1.00 0.00 C ATOM 332 O ALA A 27 4.121 -0.536 3.166 1.00 0.00 O ATOM 333 CB ALA A 27 6.472 -0.006 1.099 1.00 0.00 C ATOM 0 H ALA A 27 8.413 -0.956 2.254 1.00 0.00 H new ATOM 0 HA ALA A 27 6.403 0.555 3.181 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.562 0.530 0.829 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.338 0.623 0.893 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.541 -0.922 0.512 1.00 0.00 H new ATOM 339 N GLN A 28 5.280 -2.448 2.907 1.00 0.00 N ATOM 340 CA GLN A 28 4.166 -3.361 3.196 1.00 0.00 C ATOM 341 C GLN A 28 2.927 -2.645 3.715 1.00 0.00 C ATOM 342 O GLN A 28 2.653 -2.651 4.915 1.00 0.00 O ATOM 343 CB GLN A 28 4.586 -4.405 4.222 1.00 0.00 C ATOM 344 CG GLN A 28 6.047 -4.772 4.155 1.00 0.00 C ATOM 345 CD GLN A 28 6.519 -5.530 5.380 1.00 0.00 C ATOM 346 OE1 GLN A 28 7.435 -5.096 6.078 1.00 0.00 O ATOM 347 NE2 GLN A 28 5.895 -6.672 5.646 1.00 0.00 N ATOM 0 H GLN A 28 6.155 -2.928 2.697 1.00 0.00 H new ATOM 0 HA GLN A 28 3.911 -3.832 2.247 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.361 -4.030 5.221 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.988 -5.305 4.077 1.00 0.00 H new ATOM 0 HG2 GLN A 28 6.224 -5.379 3.267 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.640 -3.864 4.044 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.140 -6.994 5.040 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.170 -7.227 6.456 1.00 0.00 H new ATOM 356 N CYS A 29 2.181 -2.037 2.804 1.00 0.00 N ATOM 357 CA CYS A 29 0.963 -1.324 3.164 1.00 0.00 C ATOM 358 C CYS A 29 1.290 -0.063 3.937 1.00 0.00 C ATOM 359 O CYS A 29 0.819 0.136 5.057 1.00 0.00 O ATOM 360 CB CYS A 29 0.038 -2.214 3.991 1.00 0.00 C ATOM 361 SG CYS A 29 -0.628 -3.634 3.072 1.00 0.00 S ATOM 0 H CYS A 29 2.398 -2.023 1.807 1.00 0.00 H new ATOM 0 HA CYS A 29 0.451 -1.049 2.242 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.583 -2.580 4.861 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.791 -1.613 4.364 1.00 0.00 H new ATOM 366 N ALA A 30 2.096 0.786 3.329 1.00 0.00 N ATOM 367 CA ALA A 30 2.485 2.039 3.959 1.00 0.00 C ATOM 368 C ALA A 30 1.539 3.154 3.534 1.00 0.00 C ATOM 369 O ALA A 30 0.339 2.924 3.381 1.00 0.00 O ATOM 370 CB ALA A 30 3.924 2.382 3.611 1.00 0.00 C ATOM 0 H ALA A 30 2.495 0.634 2.402 1.00 0.00 H new ATOM 0 HA ALA A 30 2.418 1.927 5.041 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.200 3.322 4.090 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.583 1.588 3.963 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.023 2.483 2.530 1.00 0.00 H new ATOM 376 N GLU A 31 2.070 4.356 3.312 1.00 0.00 N ATOM 377 CA GLU A 31 1.234 5.465 2.872 1.00 0.00 C ATOM 378 C GLU A 31 0.289 4.953 1.801 1.00 0.00 C ATOM 379 O GLU A 31 -0.837 5.427 1.650 1.00 0.00 O ATOM 380 CB GLU A 31 2.094 6.604 2.322 1.00 0.00 C ATOM 381 CG GLU A 31 1.387 7.949 2.310 1.00 0.00 C ATOM 382 CD GLU A 31 1.865 8.849 1.187 1.00 0.00 C ATOM 383 OE1 GLU A 31 2.702 8.395 0.378 1.00 0.00 O ATOM 384 OE2 GLU A 31 1.402 10.007 1.116 1.00 0.00 O ATOM 0 H GLU A 31 3.058 4.582 3.428 1.00 0.00 H new ATOM 0 HA GLU A 31 0.666 5.856 3.716 1.00 0.00 H new ATOM 0 HB2 GLU A 31 3.001 6.685 2.921 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.404 6.357 1.307 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.313 7.790 2.211 1.00 0.00 H new ATOM 0 HG3 GLU A 31 1.549 8.449 3.265 1.00 0.00 H new ATOM 391 N GLY A 32 0.771 3.948 1.081 1.00 0.00 N ATOM 392 CA GLY A 32 -0.005 3.318 0.043 1.00 0.00 C ATOM 393 C GLY A 32 0.455 1.894 -0.191 1.00 0.00 C ATOM 394 O GLY A 32 1.423 1.443 0.420 1.00 0.00 O ATOM 0 H GLY A 32 1.704 3.556 1.205 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.059 3.322 0.319 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.085 3.889 -0.881 1.00 0.00 H new ATOM 398 N LEU A 33 -0.246 1.177 -1.052 1.00 0.00 N ATOM 399 CA LEU A 33 0.091 -0.215 -1.334 1.00 0.00 C ATOM 400 C LEU A 33 1.518 -0.388 -1.857 1.00 0.00 C ATOM 401 O LEU A 33 2.066 0.480 -2.537 1.00 0.00 O ATOM 402 CB LEU A 33 -0.909 -0.801 -2.326 1.00 0.00 C ATOM 403 CG LEU A 33 -1.368 -2.222 -2.013 1.00 0.00 C ATOM 404 CD1 LEU A 33 -0.381 -3.228 -2.576 1.00 0.00 C ATOM 405 CD2 LEU A 33 -1.538 -2.419 -0.512 1.00 0.00 C ATOM 0 H LEU A 33 -1.051 1.531 -1.569 1.00 0.00 H new ATOM 0 HA LEU A 33 0.036 -0.755 -0.389 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.784 -0.152 -2.363 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.461 -0.790 -3.320 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.337 -2.383 -2.485 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.720 -4.238 -2.346 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.313 -3.105 -3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.600 -3.064 -2.130 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.866 -3.439 -0.314 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.586 -2.240 -0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.284 -1.719 -0.135 1.00 0.00 H new ATOM 417 N CYS A 34 2.104 -1.534 -1.508 1.00 0.00 N ATOM 418 CA CYS A 34 3.469 -1.891 -1.897 1.00 0.00 C ATOM 419 C CYS A 34 3.483 -2.884 -3.065 1.00 0.00 C ATOM 420 O CYS A 34 2.455 -3.454 -3.427 1.00 0.00 O ATOM 421 CB CYS A 34 4.201 -2.486 -0.677 1.00 0.00 C ATOM 422 SG CYS A 34 5.348 -3.860 -1.043 1.00 0.00 S ATOM 0 H CYS A 34 1.641 -2.246 -0.943 1.00 0.00 H new ATOM 0 HA CYS A 34 3.981 -0.990 -2.234 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.760 -1.689 -0.187 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.456 -2.838 0.036 1.00 0.00 H new ATOM 427 N CYS A 35 4.671 -3.081 -3.638 1.00 0.00 N ATOM 428 CA CYS A 35 4.853 -4.002 -4.757 1.00 0.00 C ATOM 429 C CYS A 35 6.135 -4.834 -4.623 1.00 0.00 C ATOM 430 O CYS A 35 6.366 -5.748 -5.414 1.00 0.00 O ATOM 431 CB CYS A 35 4.847 -3.221 -6.087 1.00 0.00 C ATOM 432 SG CYS A 35 6.359 -3.385 -7.107 1.00 0.00 S ATOM 0 H CYS A 35 5.526 -2.611 -3.342 1.00 0.00 H new ATOM 0 HA CYS A 35 4.019 -4.703 -4.747 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.994 -3.552 -6.678 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.691 -2.165 -5.867 1.00 0.00 H new ATOM 437 N ASP A 36 6.969 -4.513 -3.643 1.00 0.00 N ATOM 438 CA ASP A 36 8.221 -5.240 -3.453 1.00 0.00 C ATOM 439 C ASP A 36 8.076 -6.392 -2.469 1.00 0.00 C ATOM 440 O ASP A 36 6.996 -6.650 -1.930 1.00 0.00 O ATOM 441 CB ASP A 36 9.332 -4.307 -2.968 1.00 0.00 C ATOM 442 CG ASP A 36 8.812 -3.073 -2.258 1.00 0.00 C ATOM 443 OD1 ASP A 36 7.984 -3.222 -1.337 1.00 0.00 O ATOM 444 OD2 ASP A 36 9.240 -1.957 -2.620 1.00 0.00 O ATOM 0 H ASP A 36 6.806 -3.762 -2.972 1.00 0.00 H new ATOM 0 HA ASP A 36 8.486 -5.650 -4.428 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.989 -4.856 -2.293 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.936 -3.999 -3.821 1.00 0.00 H new ATOM 449 N GLN A 37 9.193 -7.074 -2.235 1.00 0.00 N ATOM 450 CA GLN A 37 9.235 -8.198 -1.316 1.00 0.00 C ATOM 451 C GLN A 37 8.578 -7.841 0.011 1.00 0.00 C ATOM 452 O GLN A 37 8.197 -8.733 0.769 1.00 0.00 O ATOM 453 CB GLN A 37 10.681 -8.637 -1.079 1.00 0.00 C ATOM 454 CG GLN A 37 11.415 -9.028 -2.351 1.00 0.00 C ATOM 455 CD GLN A 37 12.878 -9.341 -2.107 1.00 0.00 C ATOM 456 OE1 GLN A 37 13.216 -10.148 -1.240 1.00 0.00 O ATOM 457 NE2 GLN A 37 13.756 -8.702 -2.871 1.00 0.00 N ATOM 0 H GLN A 37 10.088 -6.862 -2.676 1.00 0.00 H new ATOM 0 HA GLN A 37 8.681 -9.022 -1.765 1.00 0.00 H new ATOM 0 HB2 GLN A 37 11.223 -7.826 -0.592 1.00 0.00 H new ATOM 0 HB3 GLN A 37 10.687 -9.483 -0.392 1.00 0.00 H new ATOM 0 HG2 GLN A 37 10.930 -9.898 -2.793 1.00 0.00 H new ATOM 0 HG3 GLN A 37 11.337 -8.217 -3.075 1.00 0.00 H new ATOM 0 HE21 GLN A 37 13.432 -8.041 -3.577 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.755 -8.872 -2.752 1.00 0.00 H new ATOM 466 N CYS A 38 8.460 -6.532 0.283 1.00 0.00 N ATOM 467 CA CYS A 38 7.854 -6.038 1.520 1.00 0.00 C ATOM 468 C CYS A 38 6.971 -7.109 2.167 1.00 0.00 C ATOM 469 O CYS A 38 7.165 -7.438 3.337 1.00 0.00 O ATOM 470 CB CYS A 38 7.081 -4.742 1.251 1.00 0.00 C ATOM 471 SG CYS A 38 5.382 -4.976 0.647 1.00 0.00 S ATOM 0 H CYS A 38 8.780 -5.795 -0.345 1.00 0.00 H new ATOM 0 HA CYS A 38 8.647 -5.810 2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 38 7.047 -4.159 2.171 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.633 -4.152 0.520 1.00 0.00 H new ATOM 476 N ARG A 39 6.045 -7.680 1.389 1.00 0.00 N ATOM 477 CA ARG A 39 5.175 -8.774 1.886 1.00 0.00 C ATOM 478 C ARG A 39 3.779 -8.322 2.329 1.00 0.00 C ATOM 479 O ARG A 39 2.826 -9.098 2.243 1.00 0.00 O ATOM 480 CB ARG A 39 5.850 -9.532 3.032 1.00 0.00 C ATOM 481 CG ARG A 39 5.428 -10.988 3.131 1.00 0.00 C ATOM 482 CD ARG A 39 4.162 -11.146 3.957 1.00 0.00 C ATOM 483 NE ARG A 39 3.307 -12.215 3.450 1.00 0.00 N ATOM 484 CZ ARG A 39 2.348 -12.794 4.166 1.00 0.00 C ATOM 485 NH1 ARG A 39 2.127 -12.409 5.415 1.00 0.00 N ATOM 486 NH2 ARG A 39 1.610 -13.758 3.633 1.00 0.00 N ATOM 0 H ARG A 39 5.872 -7.412 0.420 1.00 0.00 H new ATOM 0 HA ARG A 39 5.033 -9.430 1.028 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.931 -9.484 2.901 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.620 -9.031 3.973 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.264 -11.389 2.131 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.232 -11.571 3.580 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.429 -11.356 4.993 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.608 -10.207 3.955 1.00 0.00 H new ATOM 0 HE ARG A 39 3.454 -12.536 2.493 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.693 -11.668 5.828 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.391 -12.854 5.963 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.778 -14.057 2.672 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.875 -14.201 4.184 1.00 0.00 H new ATOM 500 N PHE A 40 3.640 -7.086 2.782 1.00 0.00 N ATOM 501 CA PHE A 40 2.324 -6.578 3.199 1.00 0.00 C ATOM 502 C PHE A 40 1.838 -7.182 4.509 1.00 0.00 C ATOM 503 O PHE A 40 2.342 -8.207 4.969 1.00 0.00 O ATOM 504 CB PHE A 40 1.322 -6.837 2.086 1.00 0.00 C ATOM 505 CG PHE A 40 1.903 -6.451 0.773 1.00 0.00 C ATOM 506 CD1 PHE A 40 1.833 -5.145 0.347 1.00 0.00 C ATOM 507 CD2 PHE A 40 2.584 -7.372 0.003 1.00 0.00 C ATOM 508 CE1 PHE A 40 2.417 -4.766 -0.833 1.00 0.00 C ATOM 509 CE2 PHE A 40 3.181 -6.999 -1.173 1.00 0.00 C ATOM 510 CZ PHE A 40 3.096 -5.691 -1.598 1.00 0.00 C ATOM 0 H PHE A 40 4.405 -6.417 2.873 1.00 0.00 H new ATOM 0 HA PHE A 40 2.422 -5.508 3.381 1.00 0.00 H new ATOM 0 HB2 PHE A 40 1.045 -7.891 2.074 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.409 -6.270 2.269 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.314 -4.413 0.947 1.00 0.00 H new ATOM 0 HD2 PHE A 40 2.647 -8.399 0.331 1.00 0.00 H new ATOM 0 HE1 PHE A 40 2.345 -3.741 -1.165 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.716 -7.727 -1.764 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.559 -5.391 -2.526 1.00 0.00 H new ATOM 520 N MET A 41 0.855 -6.514 5.108 1.00 0.00 N ATOM 521 CA MET A 41 0.280 -6.938 6.371 1.00 0.00 C ATOM 522 C MET A 41 -0.618 -8.164 6.203 1.00 0.00 C ATOM 523 O MET A 41 -0.128 -9.292 6.151 1.00 0.00 O ATOM 524 CB MET A 41 -0.510 -5.783 6.994 1.00 0.00 C ATOM 525 CG MET A 41 0.319 -4.910 7.921 1.00 0.00 C ATOM 526 SD MET A 41 -0.260 -4.963 9.628 1.00 0.00 S ATOM 527 CE MET A 41 0.076 -6.672 10.046 1.00 0.00 C ATOM 0 H MET A 41 0.438 -5.664 4.727 1.00 0.00 H new ATOM 0 HA MET A 41 1.097 -7.221 7.034 1.00 0.00 H new ATOM 0 HB2 MET A 41 -0.922 -5.164 6.197 1.00 0.00 H new ATOM 0 HB3 MET A 41 -1.355 -6.190 7.550 1.00 0.00 H new ATOM 0 HG2 MET A 41 1.359 -5.233 7.884 1.00 0.00 H new ATOM 0 HG3 MET A 41 0.292 -3.880 7.564 1.00 0.00 H new ATOM 0 HE1 MET A 41 -0.179 -6.848 11.091 1.00 0.00 H new ATOM 0 HE2 MET A 41 -0.522 -7.326 9.411 1.00 0.00 H new ATOM 0 HE3 MET A 41 1.134 -6.883 9.890 1.00 0.00 H new ATOM 537 N LYS A 42 -1.933 -7.929 6.122 1.00 0.00 N ATOM 538 CA LYS A 42 -2.917 -8.997 5.969 1.00 0.00 C ATOM 539 C LYS A 42 -4.221 -8.609 6.651 1.00 0.00 C ATOM 540 O LYS A 42 -5.280 -9.167 6.365 1.00 0.00 O ATOM 541 CB LYS A 42 -2.408 -10.316 6.551 1.00 0.00 C ATOM 542 CG LYS A 42 -1.799 -11.237 5.509 1.00 0.00 C ATOM 543 CD LYS A 42 -2.866 -11.848 4.615 1.00 0.00 C ATOM 544 CE LYS A 42 -2.698 -13.354 4.494 1.00 0.00 C ATOM 545 NZ LYS A 42 -1.296 -13.732 4.166 1.00 0.00 N ATOM 0 H LYS A 42 -2.340 -6.994 6.161 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.088 -9.138 4.902 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.663 -10.103 7.318 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.233 -10.831 7.043 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.088 -10.679 4.900 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.240 -12.031 6.005 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -3.853 -11.623 5.019 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.816 -11.395 3.625 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.992 -13.828 5.430 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.366 -13.733 3.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.299 -14.533 3.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.811 -12.922 3.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -0.797 -14.005 5.037 1.00 0.00 H new ATOM 559 N GLU A 43 -4.128 -7.641 7.553 1.00 0.00 N ATOM 560 CA GLU A 43 -5.288 -7.153 8.287 1.00 0.00 C ATOM 561 C GLU A 43 -5.500 -5.670 8.016 1.00 0.00 C ATOM 562 O GLU A 43 -4.582 -4.869 8.182 1.00 0.00 O ATOM 563 CB GLU A 43 -5.112 -7.391 9.786 1.00 0.00 C ATOM 564 CG GLU A 43 -6.291 -6.918 10.620 1.00 0.00 C ATOM 565 CD GLU A 43 -7.012 -8.059 11.311 1.00 0.00 C ATOM 566 OE1 GLU A 43 -6.436 -8.638 12.256 1.00 0.00 O ATOM 567 OE2 GLU A 43 -8.150 -8.374 10.906 1.00 0.00 O ATOM 0 H GLU A 43 -3.254 -7.175 7.795 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.166 -7.703 7.947 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.958 -8.456 9.961 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.211 -6.879 10.123 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.940 -6.208 11.369 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.993 -6.384 9.980 1.00 0.00 H new ATOM 574 N GLY A 44 -6.715 -5.333 7.585 1.00 0.00 N ATOM 575 CA GLY A 44 -7.079 -3.960 7.265 1.00 0.00 C ATOM 576 C GLY A 44 -6.025 -2.930 7.589 1.00 0.00 C ATOM 577 O GLY A 44 -6.185 -2.142 8.521 1.00 0.00 O ATOM 0 H GLY A 44 -7.470 -6.005 7.449 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.310 -3.900 6.202 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.992 -3.707 7.805 1.00 0.00 H new ATOM 581 N THR A 45 -4.951 -2.918 6.810 1.00 0.00 N ATOM 582 CA THR A 45 -3.890 -1.952 7.024 1.00 0.00 C ATOM 583 C THR A 45 -4.083 -0.735 6.123 1.00 0.00 C ATOM 584 O THR A 45 -4.611 0.288 6.557 1.00 0.00 O ATOM 585 CB THR A 45 -2.527 -2.603 6.806 1.00 0.00 C ATOM 586 OG1 THR A 45 -2.512 -3.919 7.332 1.00 0.00 O ATOM 587 CG2 THR A 45 -1.401 -1.838 7.457 1.00 0.00 C ATOM 0 H THR A 45 -4.795 -3.560 6.033 1.00 0.00 H new ATOM 0 HA THR A 45 -3.931 -1.606 8.057 1.00 0.00 H new ATOM 0 HB THR A 45 -2.371 -2.609 5.727 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.174 -3.991 8.051 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.457 -2.349 7.268 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.358 -0.831 7.042 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.574 -1.781 8.532 1.00 0.00 H new ATOM 595 N ILE A 46 -3.676 -0.856 4.870 1.00 0.00 N ATOM 596 CA ILE A 46 -3.824 0.229 3.906 1.00 0.00 C ATOM 597 C ILE A 46 -3.551 -0.246 2.473 1.00 0.00 C ATOM 598 O ILE A 46 -2.401 -0.317 2.039 1.00 0.00 O ATOM 599 CB ILE A 46 -2.909 1.441 4.268 1.00 0.00 C ATOM 600 CG1 ILE A 46 -3.746 2.560 4.888 1.00 0.00 C ATOM 601 CG2 ILE A 46 -2.147 1.981 3.059 1.00 0.00 C ATOM 602 CD1 ILE A 46 -3.627 2.646 6.394 1.00 0.00 C ATOM 0 H ILE A 46 -3.239 -1.697 4.493 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.861 0.561 3.956 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.171 1.082 4.986 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -3.442 3.512 4.453 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -4.792 2.408 4.623 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.526 2.823 3.366 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.514 1.195 2.647 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -2.856 2.311 2.300 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -4.248 3.462 6.762 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.959 1.708 6.839 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.588 2.829 6.667 1.00 0.00 H new ATOM 614 N CYS A 47 -4.618 -0.539 1.732 1.00 0.00 N ATOM 615 CA CYS A 47 -4.481 -0.956 0.341 1.00 0.00 C ATOM 616 C CYS A 47 -4.633 0.266 -0.567 1.00 0.00 C ATOM 617 O CYS A 47 -4.735 0.137 -1.787 1.00 0.00 O ATOM 618 CB CYS A 47 -5.496 -2.065 -0.004 1.00 0.00 C ATOM 619 SG CYS A 47 -6.733 -1.652 -1.288 1.00 0.00 S ATOM 0 H CYS A 47 -5.579 -0.495 2.070 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.490 -1.382 0.182 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.944 -2.946 -0.330 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.026 -2.341 0.908 1.00 0.00 H new ATOM 624 N ARG A 48 -4.639 1.452 0.067 1.00 0.00 N ATOM 625 CA ARG A 48 -4.772 2.741 -0.621 1.00 0.00 C ATOM 626 C ARG A 48 -4.695 2.603 -2.136 1.00 0.00 C ATOM 627 O ARG A 48 -3.618 2.426 -2.703 1.00 0.00 O ATOM 628 CB ARG A 48 -3.687 3.705 -0.130 1.00 0.00 C ATOM 629 CG ARG A 48 -3.713 3.933 1.372 1.00 0.00 C ATOM 630 CD ARG A 48 -4.383 5.251 1.724 1.00 0.00 C ATOM 631 NE ARG A 48 -5.312 5.111 2.842 1.00 0.00 N ATOM 632 CZ ARG A 48 -6.177 6.053 3.203 1.00 0.00 C ATOM 633 NH1 ARG A 48 -6.228 7.199 2.539 1.00 0.00 N ATOM 634 NH2 ARG A 48 -6.992 5.849 4.229 1.00 0.00 N ATOM 0 H ARG A 48 -4.551 1.540 1.079 1.00 0.00 H new ATOM 0 HA ARG A 48 -5.759 3.136 -0.382 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -2.710 3.314 -0.413 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -3.806 4.663 -0.637 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -4.244 3.113 1.856 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -2.694 3.927 1.760 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -3.621 5.989 1.976 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -4.918 5.630 0.853 1.00 0.00 H new ATOM 0 HE ARG A 48 -5.296 4.242 3.375 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.603 7.359 1.749 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -6.893 7.921 2.818 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -6.955 4.968 4.742 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -7.655 6.573 4.505 1.00 0.00 H new ATOM 648 N ARG A 49 -5.854 2.688 -2.785 1.00 0.00 N ATOM 649 CA ARG A 49 -5.928 2.574 -4.237 1.00 0.00 C ATOM 650 C ARG A 49 -7.318 2.947 -4.743 1.00 0.00 C ATOM 651 O ARG A 49 -7.812 2.372 -5.713 1.00 0.00 O ATOM 652 CB ARG A 49 -5.578 1.151 -4.676 1.00 0.00 C ATOM 653 CG ARG A 49 -4.607 1.097 -5.844 1.00 0.00 C ATOM 654 CD ARG A 49 -5.112 0.180 -6.946 1.00 0.00 C ATOM 655 NE ARG A 49 -5.451 0.917 -8.160 1.00 0.00 N ATOM 656 CZ ARG A 49 -5.833 0.335 -9.292 1.00 0.00 C ATOM 657 NH1 ARG A 49 -5.925 -0.986 -9.361 1.00 0.00 N ATOM 658 NH2 ARG A 49 -6.124 1.072 -10.355 1.00 0.00 N ATOM 0 H ARG A 49 -6.754 2.835 -2.327 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.206 3.268 -4.668 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.147 0.614 -3.831 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -6.494 0.629 -4.951 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.460 2.101 -6.243 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -3.635 0.747 -5.495 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -4.350 -0.565 -7.175 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -5.990 -0.361 -6.593 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.391 1.935 -8.138 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -5.703 -1.556 -8.545 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -6.218 -1.432 -10.230 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -6.055 2.088 -10.305 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.417 0.623 -11.223 1.00 0.00 H new ATOM 672 N ALA A 50 -7.944 3.914 -4.079 1.00 0.00 N ATOM 673 CA ALA A 50 -9.277 4.363 -4.462 1.00 0.00 C ATOM 674 C ALA A 50 -9.204 5.576 -5.382 1.00 0.00 C ATOM 675 O ALA A 50 -8.195 5.800 -6.052 1.00 0.00 O ATOM 676 CB ALA A 50 -10.101 4.685 -3.225 1.00 0.00 C ATOM 0 H ALA A 50 -7.550 4.401 -3.274 1.00 0.00 H new ATOM 0 HA ALA A 50 -9.763 3.554 -5.008 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -11.094 5.019 -3.526 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -10.191 3.793 -2.605 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -9.610 5.474 -2.656 1.00 0.00 H new ATOM 682 N ARG A 51 -10.278 6.358 -5.409 1.00 0.00 N ATOM 683 CA ARG A 51 -10.334 7.550 -6.247 1.00 0.00 C ATOM 684 C ARG A 51 -11.478 8.465 -5.815 1.00 0.00 C ATOM 685 O ARG A 51 -11.309 9.308 -4.935 1.00 0.00 O ATOM 686 CB ARG A 51 -10.500 7.159 -7.717 1.00 0.00 C ATOM 687 CG ARG A 51 -11.323 5.898 -7.922 1.00 0.00 C ATOM 688 CD ARG A 51 -10.440 4.703 -8.244 1.00 0.00 C ATOM 689 NE ARG A 51 -9.674 4.903 -9.471 1.00 0.00 N ATOM 690 CZ ARG A 51 -10.161 4.681 -10.687 1.00 0.00 C ATOM 691 NH1 ARG A 51 -11.407 4.253 -10.837 1.00 0.00 N ATOM 692 NH2 ARG A 51 -9.403 4.886 -11.755 1.00 0.00 N ATOM 0 H ARG A 51 -11.121 6.188 -4.860 1.00 0.00 H new ATOM 0 HA ARG A 51 -9.396 8.093 -6.129 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -10.973 7.982 -8.252 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -9.514 7.015 -8.160 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -11.904 5.691 -7.023 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -12.035 6.055 -8.732 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -9.756 4.524 -7.415 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -11.059 3.812 -8.344 1.00 0.00 H new ATOM 0 HE ARG A 51 -8.712 5.231 -9.390 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -11.994 4.094 -10.018 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -11.779 4.083 -11.771 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.444 5.215 -11.644 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -9.779 4.715 -12.688 1.00 0.00 H new ATOM 706 N GLY A 52 -12.640 8.291 -6.439 1.00 0.00 N ATOM 707 CA GLY A 52 -13.793 9.108 -6.105 1.00 0.00 C ATOM 708 C GLY A 52 -13.413 10.532 -5.748 1.00 0.00 C ATOM 709 O GLY A 52 -13.215 11.368 -6.629 1.00 0.00 O ATOM 0 H GLY A 52 -12.803 7.599 -7.170 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -14.482 9.120 -6.949 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -14.324 8.656 -5.267 1.00 0.00 H new ATOM 713 N ASP A 53 -13.310 10.806 -4.452 1.00 0.00 N ATOM 714 CA ASP A 53 -12.950 12.137 -3.978 1.00 0.00 C ATOM 715 C ASP A 53 -11.661 12.093 -3.163 1.00 0.00 C ATOM 716 O ASP A 53 -11.079 13.131 -2.846 1.00 0.00 O ATOM 717 CB ASP A 53 -14.082 12.724 -3.134 1.00 0.00 C ATOM 718 CG ASP A 53 -15.342 12.963 -3.943 1.00 0.00 C ATOM 719 OD1 ASP A 53 -15.312 12.731 -5.170 1.00 0.00 O ATOM 720 OD2 ASP A 53 -16.357 13.383 -3.350 1.00 0.00 O ATOM 0 H ASP A 53 -13.471 10.124 -3.711 1.00 0.00 H new ATOM 0 HA ASP A 53 -12.787 12.774 -4.847 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -14.306 12.047 -2.310 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -13.753 13.665 -2.693 1.00 0.00 H new ATOM 725 N ASP A 54 -11.218 10.885 -2.828 1.00 0.00 N ATOM 726 CA ASP A 54 -9.997 10.705 -2.051 1.00 0.00 C ATOM 727 C ASP A 54 -9.263 9.441 -2.484 1.00 0.00 C ATOM 728 O ASP A 54 -9.392 8.998 -3.625 1.00 0.00 O ATOM 729 CB ASP A 54 -10.321 10.636 -0.558 1.00 0.00 C ATOM 730 CG ASP A 54 -11.392 11.629 -0.152 1.00 0.00 C ATOM 731 OD1 ASP A 54 -11.147 12.848 -0.269 1.00 0.00 O ATOM 732 OD2 ASP A 54 -12.476 11.188 0.285 1.00 0.00 O ATOM 0 H ASP A 54 -11.687 10.016 -3.083 1.00 0.00 H new ATOM 0 HA ASP A 54 -9.349 11.562 -2.233 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -10.650 9.628 -0.307 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -9.415 10.828 0.017 1.00 0.00 H new ATOM 737 N LEU A 55 -8.492 8.865 -1.567 1.00 0.00 N ATOM 738 CA LEU A 55 -7.737 7.652 -1.860 1.00 0.00 C ATOM 739 C LEU A 55 -7.565 6.799 -0.606 1.00 0.00 C ATOM 740 O LEU A 55 -6.508 6.811 0.024 1.00 0.00 O ATOM 741 CB LEU A 55 -6.367 8.008 -2.440 1.00 0.00 C ATOM 742 CG LEU A 55 -6.366 9.177 -3.425 1.00 0.00 C ATOM 743 CD1 LEU A 55 -4.944 9.632 -3.711 1.00 0.00 C ATOM 744 CD2 LEU A 55 -7.073 8.788 -4.714 1.00 0.00 C ATOM 0 H LEU A 55 -8.374 9.218 -0.617 1.00 0.00 H new ATOM 0 HA LEU A 55 -8.298 7.074 -2.595 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.692 8.245 -1.618 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.962 7.129 -2.942 1.00 0.00 H new ATOM 0 HG LEU A 55 -6.908 10.008 -2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -4.963 10.465 -4.414 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.471 9.952 -2.783 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.377 8.806 -4.142 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.063 9.632 -5.404 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.559 7.941 -5.169 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -8.104 8.511 -4.494 1.00 0.00 H new ATOM 756 N ASP A 56 -8.610 6.059 -0.252 1.00 0.00 N ATOM 757 CA ASP A 56 -8.574 5.198 0.925 1.00 0.00 C ATOM 758 C ASP A 56 -8.544 3.728 0.519 1.00 0.00 C ATOM 759 O ASP A 56 -8.695 3.399 -0.660 1.00 0.00 O ATOM 760 CB ASP A 56 -9.785 5.468 1.819 1.00 0.00 C ATOM 761 CG ASP A 56 -9.615 6.717 2.662 1.00 0.00 C ATOM 762 OD1 ASP A 56 -8.743 7.546 2.325 1.00 0.00 O ATOM 763 OD2 ASP A 56 -10.353 6.866 3.659 1.00 0.00 O ATOM 0 H ASP A 56 -9.492 6.038 -0.763 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.665 5.423 1.482 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.675 5.570 1.199 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.949 4.611 2.473 1.00 0.00 H new ATOM 768 N ASP A 57 -8.348 2.850 1.501 1.00 0.00 N ATOM 769 CA ASP A 57 -8.298 1.413 1.249 1.00 0.00 C ATOM 770 C ASP A 57 -7.544 0.685 2.361 1.00 0.00 C ATOM 771 O ASP A 57 -6.519 1.167 2.844 1.00 0.00 O ATOM 772 CB ASP A 57 -7.628 1.136 -0.092 1.00 0.00 C ATOM 773 CG ASP A 57 -8.609 0.650 -1.141 1.00 0.00 C ATOM 774 OD1 ASP A 57 -9.800 0.480 -0.806 1.00 0.00 O ATOM 775 OD2 ASP A 57 -8.187 0.442 -2.298 1.00 0.00 O ATOM 0 H ASP A 57 -8.221 3.110 2.479 1.00 0.00 H new ATOM 0 HA ASP A 57 -9.322 1.041 1.225 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.142 2.045 -0.447 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -6.846 0.389 0.044 1.00 0.00 H new ATOM 780 N TYR A 58 -8.061 -0.477 2.761 1.00 0.00 N ATOM 781 CA TYR A 58 -7.444 -1.272 3.822 1.00 0.00 C ATOM 782 C TYR A 58 -6.816 -2.559 3.283 1.00 0.00 C ATOM 783 O TYR A 58 -7.296 -3.144 2.313 1.00 0.00 O ATOM 784 CB TYR A 58 -8.475 -1.605 4.900 1.00 0.00 C ATOM 785 CG TYR A 58 -8.716 -0.472 5.870 1.00 0.00 C ATOM 786 CD1 TYR A 58 -7.655 0.149 6.516 1.00 0.00 C ATOM 787 CD2 TYR A 58 -10.002 -0.021 6.135 1.00 0.00 C ATOM 788 CE1 TYR A 58 -7.869 1.189 7.400 1.00 0.00 C ATOM 789 CE2 TYR A 58 -10.225 1.018 7.019 1.00 0.00 C ATOM 790 CZ TYR A 58 -9.156 1.620 7.648 1.00 0.00 C ATOM 791 OH TYR A 58 -9.374 2.655 8.528 1.00 0.00 O ATOM 0 H TYR A 58 -8.906 -0.889 2.366 1.00 0.00 H new ATOM 0 HA TYR A 58 -6.645 -0.672 4.256 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.418 -1.870 4.421 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.141 -2.482 5.453 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -6.646 -0.186 6.324 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.841 -0.489 5.643 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -7.033 1.662 7.894 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -11.231 1.356 7.216 1.00 0.00 H new ATOM 0 HH TYR A 58 -10.335 2.836 8.589 1.00 0.00 H new ATOM 801 N CYS A 59 -5.730 -2.977 3.928 1.00 0.00 N ATOM 802 CA CYS A 59 -4.989 -4.179 3.540 1.00 0.00 C ATOM 803 C CYS A 59 -5.519 -5.436 4.224 1.00 0.00 C ATOM 804 O CYS A 59 -5.632 -5.483 5.446 1.00 0.00 O ATOM 805 CB CYS A 59 -3.527 -3.995 3.911 1.00 0.00 C ATOM 806 SG CYS A 59 -2.543 -3.090 2.667 1.00 0.00 S ATOM 0 H CYS A 59 -5.337 -2.493 4.735 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.111 -4.312 2.465 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.470 -3.462 4.860 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.078 -4.976 4.069 1.00 0.00 H new ATOM 811 N ASN A 60 -5.819 -6.461 3.428 1.00 0.00 N ATOM 812 CA ASN A 60 -6.317 -7.738 3.946 1.00 0.00 C ATOM 813 C ASN A 60 -5.638 -8.879 3.205 1.00 0.00 C ATOM 814 O ASN A 60 -4.723 -9.518 3.717 1.00 0.00 O ATOM 815 CB ASN A 60 -7.839 -7.824 3.794 1.00 0.00 C ATOM 816 CG ASN A 60 -8.518 -6.500 4.077 1.00 0.00 C ATOM 817 OD1 ASN A 60 -9.496 -6.138 3.424 1.00 0.00 O ATOM 818 ND2 ASN A 60 -8.001 -5.768 5.056 1.00 0.00 N ATOM 0 H ASN A 60 -5.725 -6.433 2.413 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.083 -7.811 5.008 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.084 -8.147 2.782 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -8.228 -8.582 4.473 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -8.416 -4.867 5.292 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -7.189 -6.107 5.572 1.00 0.00 H new ATOM 825 N GLY A 61 -6.053 -9.076 1.970 1.00 0.00 N ATOM 826 CA GLY A 61 -5.441 -10.080 1.122 1.00 0.00 C ATOM 827 C GLY A 61 -4.477 -9.390 0.185 1.00 0.00 C ATOM 828 O GLY A 61 -4.298 -9.779 -0.968 1.00 0.00 O ATOM 0 H GLY A 61 -6.812 -8.554 1.531 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -4.917 -10.820 1.728 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -6.204 -10.614 0.555 1.00 0.00 H new ATOM 832 N ILE A 62 -3.907 -8.313 0.713 1.00 0.00 N ATOM 833 CA ILE A 62 -2.988 -7.444 -0.004 1.00 0.00 C ATOM 834 C ILE A 62 -1.584 -8.008 -0.191 1.00 0.00 C ATOM 835 O ILE A 62 -0.688 -7.751 0.612 1.00 0.00 O ATOM 836 CB ILE A 62 -2.855 -6.107 0.737 1.00 0.00 C ATOM 837 CG1 ILE A 62 -2.735 -6.317 2.254 1.00 0.00 C ATOM 838 CG2 ILE A 62 -4.050 -5.217 0.437 1.00 0.00 C ATOM 839 CD1 ILE A 62 -2.077 -7.606 2.704 1.00 0.00 C ATOM 0 H ILE A 62 -4.076 -8.015 1.674 1.00 0.00 H new ATOM 0 HA ILE A 62 -3.425 -7.332 -0.996 1.00 0.00 H new ATOM 0 HB ILE A 62 -1.944 -5.623 0.385 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -2.172 -5.482 2.671 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -3.735 -6.275 2.685 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -3.942 -4.272 0.969 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.101 -5.026 -0.635 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.964 -5.714 0.761 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -2.050 -7.640 3.793 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.647 -8.456 2.328 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -1.060 -7.651 2.314 1.00 0.00 H new ATOM 851 N SER A 63 -1.367 -8.705 -1.288 1.00 0.00 N ATOM 852 CA SER A 63 -0.042 -9.210 -1.593 1.00 0.00 C ATOM 853 C SER A 63 0.590 -8.279 -2.610 1.00 0.00 C ATOM 854 O SER A 63 1.275 -8.706 -3.540 1.00 0.00 O ATOM 855 CB SER A 63 -0.104 -10.630 -2.130 1.00 0.00 C ATOM 856 OG SER A 63 -1.063 -10.747 -3.168 1.00 0.00 O ATOM 0 H SER A 63 -2.083 -8.934 -1.978 1.00 0.00 H new ATOM 0 HA SER A 63 0.559 -9.241 -0.684 1.00 0.00 H new ATOM 0 HB2 SER A 63 0.877 -10.923 -2.504 1.00 0.00 H new ATOM 0 HB3 SER A 63 -0.355 -11.316 -1.321 1.00 0.00 H new ATOM 0 HG SER A 63 -1.080 -11.671 -3.495 1.00 0.00 H new ATOM 862 N ALA A 64 0.298 -6.995 -2.419 1.00 0.00 N ATOM 863 CA ALA A 64 0.758 -5.928 -3.291 1.00 0.00 C ATOM 864 C ALA A 64 -0.374 -5.499 -4.214 1.00 0.00 C ATOM 865 O ALA A 64 -0.152 -4.891 -5.261 1.00 0.00 O ATOM 866 CB ALA A 64 1.984 -6.336 -4.085 1.00 0.00 C ATOM 0 H ALA A 64 -0.274 -6.666 -1.641 1.00 0.00 H new ATOM 0 HA ALA A 64 1.053 -5.082 -2.670 1.00 0.00 H new ATOM 0 HB1 ALA A 64 2.295 -5.510 -4.724 1.00 0.00 H new ATOM 0 HB2 ALA A 64 2.793 -6.590 -3.400 1.00 0.00 H new ATOM 0 HB3 ALA A 64 1.746 -7.202 -4.702 1.00 0.00 H new ATOM 872 N GLY A 65 -1.598 -5.817 -3.794 1.00 0.00 N ATOM 873 CA GLY A 65 -2.778 -5.464 -4.557 1.00 0.00 C ATOM 874 C GLY A 65 -3.856 -4.874 -3.668 1.00 0.00 C ATOM 875 O GLY A 65 -3.662 -3.816 -3.080 1.00 0.00 O ATOM 0 H GLY A 65 -1.791 -6.319 -2.927 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -2.510 -4.746 -5.332 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -3.165 -6.349 -5.062 1.00 0.00 H new ATOM 879 N CYS A 66 -4.987 -5.563 -3.558 1.00 0.00 N ATOM 880 CA CYS A 66 -6.091 -5.097 -2.719 1.00 0.00 C ATOM 881 C CYS A 66 -7.121 -6.199 -2.490 1.00 0.00 C ATOM 882 O CYS A 66 -7.409 -6.992 -3.386 1.00 0.00 O ATOM 883 CB CYS A 66 -6.766 -3.874 -3.344 1.00 0.00 C ATOM 884 SG CYS A 66 -5.904 -2.302 -3.023 1.00 0.00 S ATOM 0 H CYS A 66 -5.165 -6.445 -4.038 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.671 -4.816 -1.753 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -6.838 -4.023 -4.421 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -7.785 -3.801 -2.964 1.00 0.00 H new ATOM 889 N PRO A 67 -7.691 -6.255 -1.275 1.00 0.00 N ATOM 890 CA PRO A 67 -8.697 -7.259 -0.914 1.00 0.00 C ATOM 891 C PRO A 67 -9.905 -7.227 -1.846 1.00 0.00 C ATOM 892 O PRO A 67 -9.771 -6.970 -3.043 1.00 0.00 O ATOM 893 CB PRO A 67 -9.111 -6.865 0.508 1.00 0.00 C ATOM 894 CG PRO A 67 -7.979 -6.048 1.030 1.00 0.00 C ATOM 895 CD PRO A 67 -7.396 -5.341 -0.159 1.00 0.00 C ATOM 0 HA PRO A 67 -8.302 -8.272 -0.989 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -10.040 -6.295 0.504 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -9.280 -7.746 1.128 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -8.325 -5.334 1.777 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -7.233 -6.679 1.513 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -7.853 -4.363 -0.309 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -6.324 -5.178 -0.045 1.00 0.00 H new ATOM 903 N ARG A 68 -11.084 -7.489 -1.290 1.00 0.00 N ATOM 904 CA ARG A 68 -12.315 -7.489 -2.073 1.00 0.00 C ATOM 905 C ARG A 68 -13.484 -6.958 -1.249 1.00 0.00 C ATOM 906 O ARG A 68 -14.633 -7.347 -1.461 1.00 0.00 O ATOM 907 CB ARG A 68 -12.628 -8.901 -2.572 1.00 0.00 C ATOM 908 CG ARG A 68 -11.568 -9.466 -3.503 1.00 0.00 C ATOM 909 CD ARG A 68 -11.086 -10.830 -3.036 1.00 0.00 C ATOM 910 NE ARG A 68 -12.196 -11.720 -2.708 1.00 0.00 N ATOM 911 CZ ARG A 68 -12.037 -12.966 -2.274 1.00 0.00 C ATOM 912 NH1 ARG A 68 -10.819 -13.464 -2.117 1.00 0.00 N ATOM 913 NH2 ARG A 68 -13.096 -13.714 -1.997 1.00 0.00 N ATOM 0 H ARG A 68 -11.213 -7.704 -0.301 1.00 0.00 H new ATOM 0 HA ARG A 68 -12.170 -6.832 -2.931 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -12.737 -9.565 -1.714 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -13.587 -8.890 -3.091 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -11.974 -9.548 -4.511 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -10.724 -8.779 -3.554 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -10.475 -11.285 -3.816 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -10.448 -10.709 -2.161 1.00 0.00 H new ATOM 0 HE ARG A 68 -13.146 -11.366 -2.818 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -10.002 -12.891 -2.329 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -10.698 -14.420 -1.784 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -14.035 -13.333 -2.117 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -12.972 -14.670 -1.664 1.00 0.00 H new ATOM 927 N ASN A 69 -13.184 -6.068 -0.309 1.00 0.00 N ATOM 928 CA ASN A 69 -14.210 -5.483 0.546 1.00 0.00 C ATOM 929 C ASN A 69 -14.187 -3.961 0.461 1.00 0.00 C ATOM 930 O ASN A 69 -13.185 -3.366 0.063 1.00 0.00 O ATOM 931 CB ASN A 69 -14.008 -5.927 1.996 1.00 0.00 C ATOM 932 CG ASN A 69 -14.340 -7.391 2.204 1.00 0.00 C ATOM 933 OD1 ASN A 69 -15.483 -7.746 2.493 1.00 0.00 O ATOM 934 ND2 ASN A 69 -13.339 -8.252 2.058 1.00 0.00 N ATOM 0 H ASN A 69 -12.238 -5.736 -0.120 1.00 0.00 H new ATOM 0 HA ASN A 69 -15.181 -5.833 0.197 1.00 0.00 H new ATOM 0 HB2 ASN A 69 -12.973 -5.747 2.287 1.00 0.00 H new ATOM 0 HB3 ASN A 69 -14.633 -5.319 2.650 1.00 0.00 H new ATOM 0 HD21 ASN A 69 -13.503 -9.251 2.186 1.00 0.00 H new ATOM 0 HD22 ASN A 69 -12.407 -7.914 1.818 1.00 0.00 H new ATOM 941 N PRO A 70 -15.298 -3.310 0.837 1.00 0.00 N ATOM 942 CA PRO A 70 -15.409 -1.848 0.805 1.00 0.00 C ATOM 943 C PRO A 70 -14.493 -1.178 1.823 1.00 0.00 C ATOM 944 O PRO A 70 -14.218 -1.734 2.886 1.00 0.00 O ATOM 945 CB PRO A 70 -16.878 -1.592 1.154 1.00 0.00 C ATOM 946 CG PRO A 70 -17.309 -2.803 1.906 1.00 0.00 C ATOM 947 CD PRO A 70 -16.531 -3.950 1.323 1.00 0.00 C ATOM 0 HA PRO A 70 -15.112 -1.438 -0.160 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -16.990 -0.691 1.758 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -17.479 -1.450 0.256 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -17.105 -2.694 2.971 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -18.382 -2.966 1.802 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -16.320 -4.714 2.071 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -17.077 -4.437 0.515 1.00 0.00 H new ATOM 955 N PHE A 71 -14.022 0.019 1.490 1.00 0.00 N ATOM 956 CA PHE A 71 -13.135 0.765 2.375 1.00 0.00 C ATOM 957 C PHE A 71 -13.392 2.265 2.263 1.00 0.00 C ATOM 958 O PHE A 71 -13.995 2.869 3.151 1.00 0.00 O ATOM 959 CB PHE A 71 -11.675 0.457 2.041 1.00 0.00 C ATOM 960 CG PHE A 71 -11.359 -1.011 2.038 1.00 0.00 C ATOM 961 CD1 PHE A 71 -11.409 -1.745 3.213 1.00 0.00 C ATOM 962 CD2 PHE A 71 -11.014 -1.658 0.863 1.00 0.00 C ATOM 963 CE1 PHE A 71 -11.120 -3.097 3.214 1.00 0.00 C ATOM 964 CE2 PHE A 71 -10.723 -3.009 0.858 1.00 0.00 C ATOM 965 CZ PHE A 71 -10.776 -3.729 2.036 1.00 0.00 C ATOM 0 H PHE A 71 -14.240 0.493 0.614 1.00 0.00 H new ATOM 0 HA PHE A 71 -13.338 0.457 3.401 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -11.439 0.874 1.062 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -11.031 0.958 2.764 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -11.677 -1.255 4.138 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -10.972 -1.100 -0.061 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -11.163 -3.658 4.136 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -10.455 -3.501 -0.065 1.00 0.00 H new ATOM 0 HZ PHE A 71 -10.549 -4.785 2.035 1.00 0.00 H new ATOM 975 N HIS A 72 -12.932 2.860 1.168 1.00 0.00 N ATOM 976 CA HIS A 72 -13.115 4.289 0.942 1.00 0.00 C ATOM 977 C HIS A 72 -14.595 4.633 0.813 1.00 0.00 C ATOM 978 O HIS A 72 -15.067 5.614 1.389 1.00 0.00 O ATOM 979 CB HIS A 72 -12.366 4.728 -0.318 1.00 0.00 C ATOM 980 CG HIS A 72 -12.473 6.195 -0.596 1.00 0.00 C ATOM 981 ND1 HIS A 72 -12.858 6.704 -1.819 1.00 0.00 N ATOM 982 CD2 HIS A 72 -12.242 7.267 0.199 1.00 0.00 C ATOM 983 CE1 HIS A 72 -12.859 8.024 -1.763 1.00 0.00 C ATOM 984 NE2 HIS A 72 -12.490 8.391 -0.550 1.00 0.00 N ATOM 0 H HIS A 72 -12.430 2.376 0.424 1.00 0.00 H new ATOM 0 HA HIS A 72 -12.709 4.823 1.802 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -11.314 4.461 -0.217 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -12.754 4.175 -1.173 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -11.922 7.242 1.230 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -13.118 8.690 -2.573 1.00 0.00 H new ATOM 0 HE2 HIS A 72 -12.403 9.353 -0.222 1.00 0.00 H new ATOM 993 N ALA A 73 -15.322 3.820 0.055 1.00 0.00 N ATOM 994 CA ALA A 73 -16.749 4.038 -0.150 1.00 0.00 C ATOM 995 C ALA A 73 -17.564 3.447 0.996 1.00 0.00 C ATOM 996 O ALA A 73 -17.802 4.170 1.986 1.00 0.00 O ATOM 997 CB ALA A 73 -17.189 3.439 -1.477 1.00 0.00 C ATOM 998 OXT ALA A 73 -17.957 2.266 0.893 1.00 0.00 O ATOM 0 H ALA A 73 -14.947 3.004 -0.428 1.00 0.00 H new ATOM 0 HA ALA A 73 -16.928 5.113 -0.172 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -18.257 3.609 -1.617 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -16.637 3.910 -2.290 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -16.989 2.367 -1.476 1.00 0.00 H new TER 1004 ALA A 73