USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 447 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 5 ASN : amide:sc= -0.206 X(o=-0.6,f=-1.1) USER MOD Set 1.2: A 13 THR OG1 : rot 123:sc= -0.391 USER MOD Single : A 1 LEU N :NH3+ -157:sc= 0.00441 (180deg=0) USER MOD Single : A 4 HIS : no HE2:sc= -1.42 K(o=-1.4,f=-4.9) USER MOD Single : A 6 GLN : amide:sc= -0.984 K(o=-0.98,f=-3.4!) USER MOD Single : A 7 GLN : amide:sc= -0.474 X(o=-0.47,f=-0.67) USER MOD Single : A 8 SER OG : rot 180:sc=-0.00086 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.177 K(o=-0.18,f=-0.75) USER MOD Single : A 14 THR OG1 : rot 24:sc= 0.224 USER MOD Single : A 15 LYS NZ :NH3+ 166:sc=-0.00523 (180deg=-0.127) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0586 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.831 K(o=-0.83,f=-0.16) USER MOD Single : A 24 TYR OH : rot 180:sc= -0.391 USER MOD Single : A 25 LYS NZ :NH3+ -172:sc= 0.378 (180deg=0.356) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HD1:sc= -2.01 K(o=-2,f=-0.54) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= 0.582 K(o=0.58,f=-0.027) USER MOD Single : A 52 ASN : amide:sc= -2.18 K(o=-2.2,f=-1.3!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -3.76 K(o=-3.8,f=-15!) USER MOD Single : A 61 ASN : amide:sc= 0.666 K(o=0.67,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.754 14.160 0.601 1.00 0.00 N ATOM 2 CA LEU A 1 3.352 13.283 -0.529 1.00 0.00 C ATOM 3 C LEU A 1 1.841 13.280 -0.720 1.00 0.00 C ATOM 4 O LEU A 1 1.129 14.128 -0.181 1.00 0.00 O ATOM 5 CB LEU A 1 3.848 11.868 -0.248 1.00 0.00 C ATOM 6 CG LEU A 1 4.811 11.307 -1.295 1.00 0.00 C ATOM 7 CD1 LEU A 1 4.087 10.985 -2.592 1.00 0.00 C ATOM 8 CD2 LEU A 1 5.959 12.277 -1.546 1.00 0.00 C ATOM 0 H1 LEU A 1 4.744 14.455 0.477 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.143 15.001 0.622 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.658 13.639 1.496 1.00 0.00 H new ATOM 0 HA LEU A 1 3.797 13.664 -1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.343 11.858 0.723 1.00 0.00 H new ATOM 0 HB3 LEU A 1 2.987 11.204 -0.174 1.00 0.00 H new ATOM 0 HG LEU A 1 5.225 10.378 -0.904 1.00 0.00 H new ATOM 0 HD11 LEU A 1 4.798 10.588 -3.317 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.311 10.244 -2.401 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.632 11.892 -2.990 1.00 0.00 H new ATOM 0 HD21 LEU A 1 6.632 11.858 -2.294 1.00 0.00 H new ATOM 0 HD22 LEU A 1 5.561 13.226 -1.906 1.00 0.00 H new ATOM 0 HD23 LEU A 1 6.506 12.442 -0.618 1.00 0.00 H new ATOM 22 N GLU A 2 1.364 12.312 -1.491 1.00 0.00 N ATOM 23 CA GLU A 2 -0.062 12.175 -1.763 1.00 0.00 C ATOM 24 C GLU A 2 -0.377 10.762 -2.247 1.00 0.00 C ATOM 25 O GLU A 2 -0.811 10.561 -3.382 1.00 0.00 O ATOM 26 CB GLU A 2 -0.508 13.211 -2.801 1.00 0.00 C ATOM 27 CG GLU A 2 -1.404 14.297 -2.226 1.00 0.00 C ATOM 28 CD GLU A 2 -1.536 15.493 -3.149 1.00 0.00 C ATOM 29 OE1 GLU A 2 -0.511 16.157 -3.411 1.00 0.00 O ATOM 30 OE2 GLU A 2 -2.665 15.766 -3.609 1.00 0.00 O ATOM 0 H GLU A 2 1.947 11.606 -1.942 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.612 12.353 -0.839 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.374 13.675 -3.243 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.038 12.702 -3.606 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.393 13.882 -2.032 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.002 14.625 -1.267 1.00 0.00 H new ATOM 37 N CYS A 3 -0.144 9.783 -1.379 1.00 0.00 N ATOM 38 CA CYS A 3 -0.389 8.390 -1.715 1.00 0.00 C ATOM 39 C CYS A 3 -1.851 8.018 -1.493 1.00 0.00 C ATOM 40 O CYS A 3 -2.697 8.883 -1.269 1.00 0.00 O ATOM 41 CB CYS A 3 0.506 7.470 -0.879 1.00 0.00 C ATOM 42 SG CYS A 3 2.060 8.229 -0.298 1.00 0.00 S ATOM 0 H CYS A 3 0.215 9.932 -0.436 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.153 8.260 -2.771 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.059 7.127 -0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.749 6.588 -1.471 1.00 0.00 H new ATOM 47 N HIS A 4 -2.136 6.722 -1.556 1.00 0.00 N ATOM 48 CA HIS A 4 -3.490 6.222 -1.361 1.00 0.00 C ATOM 49 C HIS A 4 -3.566 5.345 -0.115 1.00 0.00 C ATOM 50 O HIS A 4 -3.321 4.140 -0.176 1.00 0.00 O ATOM 51 CB HIS A 4 -3.941 5.424 -2.585 1.00 0.00 C ATOM 52 CG HIS A 4 -4.186 6.273 -3.794 1.00 0.00 C ATOM 53 ND1 HIS A 4 -5.245 7.148 -3.894 1.00 0.00 N ATOM 54 CD2 HIS A 4 -3.504 6.374 -4.958 1.00 0.00 C ATOM 55 CE1 HIS A 4 -5.206 7.751 -5.069 1.00 0.00 C ATOM 56 NE2 HIS A 4 -4.159 7.299 -5.735 1.00 0.00 N ATOM 0 H HIS A 4 -1.443 5.997 -1.741 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.153 7.077 -1.228 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.183 4.678 -2.822 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.855 4.883 -2.340 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.949 7.306 -3.173 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.611 5.829 -5.227 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.911 8.488 -5.424 1.00 0.00 H new ATOM 65 N ASN A 5 -3.907 5.957 1.014 1.00 0.00 N ATOM 66 CA ASN A 5 -4.014 5.232 2.274 1.00 0.00 C ATOM 67 C ASN A 5 -5.373 4.547 2.391 1.00 0.00 C ATOM 68 O ASN A 5 -6.124 4.787 3.336 1.00 0.00 O ATOM 69 CB ASN A 5 -3.802 6.183 3.455 1.00 0.00 C ATOM 70 CG ASN A 5 -4.679 7.416 3.369 1.00 0.00 C ATOM 71 OD1 ASN A 5 -5.826 7.408 3.819 1.00 0.00 O ATOM 72 ND2 ASN A 5 -4.144 8.484 2.790 1.00 0.00 N ATOM 0 H ASN A 5 -4.114 6.953 1.082 1.00 0.00 H new ATOM 0 HA ASN A 5 -3.238 4.466 2.293 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.012 5.655 4.385 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.756 6.486 3.490 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.687 9.343 2.704 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -3.190 8.446 2.431 1.00 0.00 H new ATOM 79 N GLN A 6 -5.681 3.695 1.420 1.00 0.00 N ATOM 80 CA GLN A 6 -6.949 2.975 1.407 1.00 0.00 C ATOM 81 C GLN A 6 -6.728 1.487 1.153 1.00 0.00 C ATOM 82 O GLN A 6 -6.392 1.080 0.041 1.00 0.00 O ATOM 83 CB GLN A 6 -7.874 3.554 0.335 1.00 0.00 C ATOM 84 CG GLN A 6 -7.247 3.597 -1.049 1.00 0.00 C ATOM 85 CD GLN A 6 -7.843 2.570 -1.992 1.00 0.00 C ATOM 86 OE1 GLN A 6 -8.944 2.066 -1.766 1.00 0.00 O ATOM 87 NE2 GLN A 6 -7.117 2.254 -3.059 1.00 0.00 N ATOM 0 H GLN A 6 -5.070 3.486 0.631 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.416 3.092 2.385 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.786 2.959 0.293 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.165 4.564 0.625 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -7.378 4.593 -1.472 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.174 3.426 -0.963 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.210 2.696 -3.208 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.467 1.570 -3.729 1.00 0.00 H new ATOM 96 N GLN A 7 -6.921 0.682 2.191 1.00 0.00 N ATOM 97 CA GLN A 7 -6.745 -0.759 2.083 1.00 0.00 C ATOM 98 C GLN A 7 -7.970 -1.408 1.447 1.00 0.00 C ATOM 99 O GLN A 7 -9.068 -0.851 1.482 1.00 0.00 O ATOM 100 CB GLN A 7 -6.492 -1.364 3.465 1.00 0.00 C ATOM 101 CG GLN A 7 -7.401 -0.816 4.553 1.00 0.00 C ATOM 102 CD GLN A 7 -6.729 0.256 5.389 1.00 0.00 C ATOM 103 OE1 GLN A 7 -5.598 0.085 5.846 1.00 0.00 O ATOM 104 NE2 GLN A 7 -7.423 1.368 5.595 1.00 0.00 N ATOM 0 H GLN A 7 -7.200 1.004 3.118 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.882 -0.951 1.445 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.622 -2.445 3.407 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.455 -1.182 3.746 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -8.301 -0.404 4.096 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.718 -1.632 5.202 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.357 1.467 5.197 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.022 2.124 6.151 1.00 0.00 H new ATOM 113 N SER A 8 -7.775 -2.586 0.863 1.00 0.00 N ATOM 114 CA SER A 8 -8.865 -3.308 0.217 1.00 0.00 C ATOM 115 C SER A 8 -9.417 -2.512 -0.963 1.00 0.00 C ATOM 116 O SER A 8 -8.805 -1.541 -1.408 1.00 0.00 O ATOM 117 CB SER A 8 -9.982 -3.597 1.222 1.00 0.00 C ATOM 118 OG SER A 8 -9.450 -3.890 2.503 1.00 0.00 O ATOM 0 H SER A 8 -6.873 -3.061 0.824 1.00 0.00 H new ATOM 0 HA SER A 8 -8.472 -4.254 -0.156 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.647 -2.736 1.289 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.582 -4.437 0.873 1.00 0.00 H new ATOM 0 HG SER A 8 -10.183 -4.069 3.128 1.00 0.00 H new ATOM 124 N SER A 9 -10.575 -2.928 -1.465 1.00 0.00 N ATOM 125 CA SER A 9 -11.205 -2.252 -2.593 1.00 0.00 C ATOM 126 C SER A 9 -12.284 -1.284 -2.116 1.00 0.00 C ATOM 127 O SER A 9 -13.254 -1.020 -2.827 1.00 0.00 O ATOM 128 CB SER A 9 -11.811 -3.277 -3.554 1.00 0.00 C ATOM 129 OG SER A 9 -11.721 -2.833 -4.897 1.00 0.00 O ATOM 0 H SER A 9 -11.096 -3.729 -1.109 1.00 0.00 H new ATOM 0 HA SER A 9 -10.438 -1.681 -3.117 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.293 -4.230 -3.447 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.855 -3.451 -3.294 1.00 0.00 H new ATOM 0 HG SER A 9 -12.114 -3.506 -5.491 1.00 0.00 H new ATOM 135 N GLN A 10 -12.108 -0.755 -0.908 1.00 0.00 N ATOM 136 CA GLN A 10 -13.066 0.185 -0.338 1.00 0.00 C ATOM 137 C GLN A 10 -12.920 1.566 -0.970 1.00 0.00 C ATOM 138 O GLN A 10 -12.116 1.763 -1.879 1.00 0.00 O ATOM 139 CB GLN A 10 -12.877 0.277 1.174 1.00 0.00 C ATOM 140 CG GLN A 10 -13.676 -0.755 1.944 1.00 0.00 C ATOM 141 CD GLN A 10 -14.866 -0.156 2.667 1.00 0.00 C ATOM 142 OE1 GLN A 10 -14.784 0.941 3.220 1.00 0.00 O ATOM 143 NE2 GLN A 10 -15.982 -0.877 2.667 1.00 0.00 N ATOM 0 H GLN A 10 -11.311 -0.962 -0.306 1.00 0.00 H new ATOM 0 HA GLN A 10 -14.070 -0.182 -0.550 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.819 0.156 1.409 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.166 1.273 1.509 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -14.025 -1.525 1.256 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -13.025 -1.245 2.668 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -16.005 -1.781 2.196 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -16.816 -0.526 3.138 1.00 0.00 H new ATOM 152 N ALA A 11 -13.705 2.519 -0.479 1.00 0.00 N ATOM 153 CA ALA A 11 -13.665 3.884 -0.992 1.00 0.00 C ATOM 154 C ALA A 11 -12.272 4.490 -0.830 1.00 0.00 C ATOM 155 O ALA A 11 -11.834 4.764 0.287 1.00 0.00 O ATOM 156 CB ALA A 11 -14.700 4.742 -0.283 1.00 0.00 C ATOM 0 H ALA A 11 -14.377 2.371 0.274 1.00 0.00 H new ATOM 0 HA ALA A 11 -13.899 3.855 -2.056 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -14.660 5.758 -0.675 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -15.694 4.327 -0.451 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -14.489 4.757 0.786 1.00 0.00 H new ATOM 162 N PRO A 12 -11.552 4.710 -1.947 1.00 0.00 N ATOM 163 CA PRO A 12 -10.203 5.286 -1.923 1.00 0.00 C ATOM 164 C PRO A 12 -10.084 6.477 -0.976 1.00 0.00 C ATOM 165 O PRO A 12 -11.088 7.023 -0.519 1.00 0.00 O ATOM 166 CB PRO A 12 -10.004 5.726 -3.368 1.00 0.00 C ATOM 167 CG PRO A 12 -10.757 4.709 -4.143 1.00 0.00 C ATOM 168 CD PRO A 12 -11.988 4.415 -3.327 1.00 0.00 C ATOM 0 HA PRO A 12 -9.458 4.577 -1.562 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.392 6.730 -3.539 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.949 5.740 -3.642 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.021 5.085 -5.131 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.161 3.809 -4.293 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.829 5.040 -3.627 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.306 3.378 -3.436 1.00 0.00 H new ATOM 176 N THR A 13 -8.849 6.874 -0.686 1.00 0.00 N ATOM 177 CA THR A 13 -8.596 8.000 0.207 1.00 0.00 C ATOM 178 C THR A 13 -7.249 8.647 -0.103 1.00 0.00 C ATOM 179 O THR A 13 -6.267 7.957 -0.378 1.00 0.00 O ATOM 180 CB THR A 13 -8.632 7.539 1.664 1.00 0.00 C ATOM 181 OG1 THR A 13 -7.816 6.397 1.849 1.00 0.00 O ATOM 182 CG2 THR A 13 -10.023 7.194 2.150 1.00 0.00 C ATOM 0 H THR A 13 -8.007 6.433 -1.056 1.00 0.00 H new ATOM 0 HA THR A 13 -9.379 8.742 0.049 1.00 0.00 H new ATOM 0 HB THR A 13 -8.263 8.386 2.243 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.143 6.584 2.537 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.976 6.875 3.191 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.665 8.071 2.068 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.431 6.387 1.541 1.00 0.00 H new ATOM 190 N THR A 14 -7.210 9.973 -0.055 1.00 0.00 N ATOM 191 CA THR A 14 -5.983 10.712 -0.330 1.00 0.00 C ATOM 192 C THR A 14 -5.658 11.673 0.808 1.00 0.00 C ATOM 193 O THR A 14 -6.491 12.488 1.203 1.00 0.00 O ATOM 194 CB THR A 14 -6.111 11.484 -1.644 1.00 0.00 C ATOM 195 OG1 THR A 14 -7.077 12.513 -1.529 1.00 0.00 O ATOM 196 CG2 THR A 14 -6.507 10.610 -2.815 1.00 0.00 C ATOM 0 H THR A 14 -8.014 10.559 0.172 1.00 0.00 H new ATOM 0 HA THR A 14 -5.169 9.993 -0.417 1.00 0.00 H new ATOM 0 HB THR A 14 -5.119 11.894 -1.836 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.175 12.766 -0.587 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.580 11.220 -3.716 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.755 9.835 -2.961 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.472 10.145 -2.612 1.00 0.00 H new ATOM 204 N LYS A 15 -4.440 11.573 1.330 1.00 0.00 N ATOM 205 CA LYS A 15 -4.003 12.434 2.423 1.00 0.00 C ATOM 206 C LYS A 15 -2.482 12.560 2.440 1.00 0.00 C ATOM 207 O LYS A 15 -1.775 11.749 1.843 1.00 0.00 O ATOM 208 CB LYS A 15 -4.497 11.883 3.762 1.00 0.00 C ATOM 209 CG LYS A 15 -4.865 12.962 4.767 1.00 0.00 C ATOM 210 CD LYS A 15 -6.124 13.705 4.350 1.00 0.00 C ATOM 211 CE LYS A 15 -7.376 12.910 4.681 1.00 0.00 C ATOM 212 NZ LYS A 15 -7.655 12.897 6.143 1.00 0.00 N ATOM 0 H LYS A 15 -3.738 10.904 1.014 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.430 13.425 2.267 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.367 11.251 3.586 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.723 11.247 4.191 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.015 12.511 5.748 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.040 13.668 4.864 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.161 14.671 4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.092 13.905 3.279 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.228 13.338 4.153 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.261 11.886 4.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.624 12.557 6.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.980 12.265 6.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.556 13.860 6.524 1.00 0.00 H new ATOM 226 N THR A 16 -1.986 13.583 3.130 1.00 0.00 N ATOM 227 CA THR A 16 -0.549 13.815 3.223 1.00 0.00 C ATOM 228 C THR A 16 0.029 13.159 4.474 1.00 0.00 C ATOM 229 O THR A 16 -0.663 12.999 5.479 1.00 0.00 O ATOM 230 CB THR A 16 -0.254 15.316 3.238 1.00 0.00 C ATOM 231 OG1 THR A 16 -1.371 16.043 3.717 1.00 0.00 O ATOM 232 CG2 THR A 16 0.105 15.869 1.874 1.00 0.00 C ATOM 0 H THR A 16 -2.557 14.263 3.632 1.00 0.00 H new ATOM 0 HA THR A 16 -0.077 13.367 2.349 1.00 0.00 H new ATOM 0 HB THR A 16 0.605 15.435 3.898 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.161 17.000 3.720 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.302 16.938 1.955 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.995 15.363 1.499 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.723 15.704 1.185 1.00 0.00 H new ATOM 240 N CYS A 17 1.303 12.781 4.403 1.00 0.00 N ATOM 241 CA CYS A 17 1.975 12.145 5.529 1.00 0.00 C ATOM 242 C CYS A 17 2.725 13.175 6.367 1.00 0.00 C ATOM 243 O CYS A 17 3.002 14.282 5.906 1.00 0.00 O ATOM 244 CB CYS A 17 2.948 11.074 5.031 1.00 0.00 C ATOM 245 SG CYS A 17 2.139 9.634 4.262 1.00 0.00 S ATOM 0 H CYS A 17 1.889 12.905 3.577 1.00 0.00 H new ATOM 0 HA CYS A 17 1.215 11.676 6.154 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.628 11.524 4.308 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.555 10.732 5.869 1.00 0.00 H new ATOM 250 N SER A 18 3.053 12.803 7.601 1.00 0.00 N ATOM 251 CA SER A 18 3.771 13.694 8.502 1.00 0.00 C ATOM 252 C SER A 18 5.109 13.087 8.918 1.00 0.00 C ATOM 253 O SER A 18 5.253 12.577 10.029 1.00 0.00 O ATOM 254 CB SER A 18 2.924 13.987 9.742 1.00 0.00 C ATOM 255 OG SER A 18 1.933 12.991 9.930 1.00 0.00 O ATOM 0 H SER A 18 2.832 11.890 7.998 1.00 0.00 H new ATOM 0 HA SER A 18 3.965 14.627 7.972 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.566 14.036 10.621 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.449 14.963 9.639 1.00 0.00 H new ATOM 0 HG SER A 18 1.406 13.200 10.730 1.00 0.00 H new ATOM 261 N GLY A 19 6.085 13.147 8.017 1.00 0.00 N ATOM 262 CA GLY A 19 7.396 12.600 8.310 1.00 0.00 C ATOM 263 C GLY A 19 7.946 11.768 7.167 1.00 0.00 C ATOM 264 O GLY A 19 8.991 12.089 6.602 1.00 0.00 O ATOM 0 H GLY A 19 5.991 13.564 7.091 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.086 13.415 8.527 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.337 11.985 9.208 1.00 0.00 H new ATOM 268 N GLU A 20 7.239 10.695 6.826 1.00 0.00 N ATOM 269 CA GLU A 20 7.659 9.814 5.745 1.00 0.00 C ATOM 270 C GLU A 20 7.743 10.573 4.425 1.00 0.00 C ATOM 271 O GLU A 20 7.075 11.590 4.240 1.00 0.00 O ATOM 272 CB GLU A 20 6.685 8.642 5.616 1.00 0.00 C ATOM 273 CG GLU A 20 6.963 7.511 6.593 1.00 0.00 C ATOM 274 CD GLU A 20 8.348 6.918 6.422 1.00 0.00 C ATOM 275 OE1 GLU A 20 8.844 6.889 5.276 1.00 0.00 O ATOM 276 OE2 GLU A 20 8.936 6.482 7.434 1.00 0.00 O ATOM 0 H GLU A 20 6.372 10.416 7.284 1.00 0.00 H new ATOM 0 HA GLU A 20 8.651 9.430 5.982 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.669 9.005 5.773 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.731 8.252 4.599 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.854 7.882 7.612 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.217 6.728 6.457 1.00 0.00 H new ATOM 283 N THR A 21 8.571 10.076 3.511 1.00 0.00 N ATOM 284 CA THR A 21 8.744 10.712 2.210 1.00 0.00 C ATOM 285 C THR A 21 8.220 9.823 1.087 1.00 0.00 C ATOM 286 O THR A 21 7.560 10.297 0.162 1.00 0.00 O ATOM 287 CB THR A 21 10.219 11.036 1.971 1.00 0.00 C ATOM 288 OG1 THR A 21 10.728 11.852 3.011 1.00 0.00 O ATOM 289 CG2 THR A 21 10.471 11.751 0.661 1.00 0.00 C ATOM 0 H THR A 21 9.132 9.235 3.647 1.00 0.00 H new ATOM 0 HA THR A 21 8.168 11.637 2.211 1.00 0.00 H new ATOM 0 HB THR A 21 10.725 10.071 1.942 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.673 12.047 2.841 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.537 11.951 0.555 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.135 11.125 -0.166 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.923 12.693 0.649 1.00 0.00 H new ATOM 297 N ASN A 22 8.519 8.534 1.176 1.00 0.00 N ATOM 298 CA ASN A 22 8.079 7.575 0.169 1.00 0.00 C ATOM 299 C ASN A 22 6.965 6.687 0.713 1.00 0.00 C ATOM 300 O ASN A 22 6.794 6.562 1.926 1.00 0.00 O ATOM 301 CB ASN A 22 9.251 6.709 -0.310 1.00 0.00 C ATOM 302 CG ASN A 22 10.330 6.536 0.741 1.00 0.00 C ATOM 303 OD1 ASN A 22 11.502 6.831 0.502 1.00 0.00 O ATOM 304 ND2 ASN A 22 9.938 6.053 1.910 1.00 0.00 N ATOM 0 H ASN A 22 9.065 8.127 1.935 1.00 0.00 H new ATOM 0 HA ASN A 22 7.692 8.140 -0.679 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.875 5.728 -0.601 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.688 7.160 -1.201 1.00 0.00 H new ATOM 0 HD21 ASN A 22 10.618 5.912 2.657 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.956 5.822 2.063 1.00 0.00 H new ATOM 311 N CYS A 23 6.213 6.071 -0.193 1.00 0.00 N ATOM 312 CA CYS A 23 5.116 5.193 0.189 1.00 0.00 C ATOM 313 C CYS A 23 5.353 3.787 -0.348 1.00 0.00 C ATOM 314 O CYS A 23 6.453 3.465 -0.792 1.00 0.00 O ATOM 315 CB CYS A 23 3.798 5.752 -0.345 1.00 0.00 C ATOM 316 SG CYS A 23 2.893 6.782 0.853 1.00 0.00 S ATOM 0 H CYS A 23 6.345 6.165 -1.200 1.00 0.00 H new ATOM 0 HA CYS A 23 5.064 5.141 1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.001 6.344 -1.238 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.160 4.923 -0.651 1.00 0.00 H new ATOM 321 N TYR A 24 4.323 2.947 -0.307 1.00 0.00 N ATOM 322 CA TYR A 24 4.452 1.582 -0.796 1.00 0.00 C ATOM 323 C TYR A 24 3.109 1.007 -1.221 1.00 0.00 C ATOM 324 O TYR A 24 2.057 1.615 -1.018 1.00 0.00 O ATOM 325 CB TYR A 24 5.073 0.683 0.273 1.00 0.00 C ATOM 326 CG TYR A 24 4.306 0.671 1.576 1.00 0.00 C ATOM 327 CD1 TYR A 24 3.054 0.072 1.661 1.00 0.00 C ATOM 328 CD2 TYR A 24 4.831 1.257 2.722 1.00 0.00 C ATOM 329 CE1 TYR A 24 2.348 0.058 2.849 1.00 0.00 C ATOM 330 CE2 TYR A 24 4.131 1.248 3.913 1.00 0.00 C ATOM 331 CZ TYR A 24 2.891 0.648 3.972 1.00 0.00 C ATOM 332 OH TYR A 24 2.191 0.636 5.156 1.00 0.00 O ATOM 0 H TYR A 24 3.400 3.186 0.056 1.00 0.00 H new ATOM 0 HA TYR A 24 5.104 1.615 -1.669 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.135 -0.335 -0.112 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.094 1.014 0.465 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.626 -0.390 0.784 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.802 1.727 2.681 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.377 -0.412 2.898 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.553 1.709 4.794 1.00 0.00 H new ATOM 0 HH TYR A 24 2.713 1.092 5.849 1.00 0.00 H new ATOM 342 N LYS A 25 3.165 -0.184 -1.801 1.00 0.00 N ATOM 343 CA LYS A 25 1.976 -0.889 -2.256 1.00 0.00 C ATOM 344 C LYS A 25 2.198 -2.389 -2.136 1.00 0.00 C ATOM 345 O LYS A 25 3.067 -2.952 -2.802 1.00 0.00 O ATOM 346 CB LYS A 25 1.646 -0.520 -3.702 1.00 0.00 C ATOM 347 CG LYS A 25 0.158 -0.445 -3.985 1.00 0.00 C ATOM 348 CD LYS A 25 -0.159 -0.850 -5.416 1.00 0.00 C ATOM 349 CE LYS A 25 -1.376 -1.759 -5.483 1.00 0.00 C ATOM 350 NZ LYS A 25 -1.278 -2.736 -6.603 1.00 0.00 N ATOM 0 H LYS A 25 4.036 -0.688 -1.969 1.00 0.00 H new ATOM 0 HA LYS A 25 1.133 -0.595 -1.630 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.101 0.443 -3.935 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.097 -1.255 -4.368 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.378 -1.096 -3.294 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.197 0.570 -3.806 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.337 0.042 -6.016 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.701 -1.360 -5.850 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.480 -2.296 -4.540 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.275 -1.154 -5.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.180 -3.244 -6.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.069 -2.230 -7.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.517 -3.416 -6.405 1.00 0.00 H new ATOM 364 N LYS A 26 1.430 -3.029 -1.266 1.00 0.00 N ATOM 365 CA LYS A 26 1.571 -4.460 -1.043 1.00 0.00 C ATOM 366 C LYS A 26 0.280 -5.212 -1.328 1.00 0.00 C ATOM 367 O LYS A 26 -0.814 -4.679 -1.166 1.00 0.00 O ATOM 368 CB LYS A 26 2.002 -4.731 0.402 1.00 0.00 C ATOM 369 CG LYS A 26 1.704 -3.591 1.364 1.00 0.00 C ATOM 370 CD LYS A 26 1.964 -3.995 2.807 1.00 0.00 C ATOM 371 CE LYS A 26 2.680 -2.896 3.575 1.00 0.00 C ATOM 372 NZ LYS A 26 3.425 -3.432 4.747 1.00 0.00 N ATOM 0 H LYS A 26 0.705 -2.582 -0.705 1.00 0.00 H new ATOM 0 HA LYS A 26 2.334 -4.818 -1.735 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.500 -5.632 0.756 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.073 -4.935 0.418 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.321 -2.729 1.110 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.664 -3.283 1.253 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.018 -4.225 3.297 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.564 -4.905 2.828 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.372 -2.380 2.910 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.953 -2.157 3.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.899 -2.651 5.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.761 -3.902 5.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.136 -4.118 4.422 1.00 0.00 H new ATOM 386 N TRP A 27 0.426 -6.467 -1.730 1.00 0.00 N ATOM 387 CA TRP A 27 -0.717 -7.321 -2.008 1.00 0.00 C ATOM 388 C TRP A 27 -0.322 -8.785 -1.966 1.00 0.00 C ATOM 389 O TRP A 27 0.851 -9.132 -2.105 1.00 0.00 O ATOM 390 CB TRP A 27 -1.340 -7.013 -3.363 1.00 0.00 C ATOM 391 CG TRP A 27 -0.370 -6.976 -4.482 1.00 0.00 C ATOM 392 CD1 TRP A 27 -0.113 -7.992 -5.326 1.00 0.00 C ATOM 393 CD2 TRP A 27 0.455 -5.880 -4.897 1.00 0.00 C ATOM 394 NE1 TRP A 27 0.820 -7.618 -6.250 1.00 0.00 N ATOM 395 CE2 TRP A 27 1.190 -6.324 -6.010 1.00 0.00 C ATOM 396 CE3 TRP A 27 0.649 -4.570 -4.445 1.00 0.00 C ATOM 397 CZ2 TRP A 27 2.102 -5.512 -6.678 1.00 0.00 C ATOM 398 CZ3 TRP A 27 1.551 -3.770 -5.106 1.00 0.00 C ATOM 399 CH2 TRP A 27 2.268 -4.239 -6.212 1.00 0.00 C ATOM 0 H TRP A 27 1.331 -6.917 -1.871 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.455 -7.118 -1.232 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.100 -7.764 -3.580 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.849 -6.051 -3.306 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.579 -8.965 -5.279 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.182 -8.209 -6.998 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.101 -4.195 -3.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.656 -5.874 -7.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 1.709 -2.758 -4.764 1.00 0.00 H new ATOM 0 HH2 TRP A 27 2.967 -3.581 -6.707 1.00 0.00 H new ATOM 410 N TRP A 28 -1.314 -9.637 -1.774 1.00 0.00 N ATOM 411 CA TRP A 28 -1.082 -11.074 -1.709 1.00 0.00 C ATOM 412 C TRP A 28 -2.322 -11.844 -2.146 1.00 0.00 C ATOM 413 O TRP A 28 -3.340 -11.251 -2.509 1.00 0.00 O ATOM 414 CB TRP A 28 -0.704 -11.469 -0.285 1.00 0.00 C ATOM 415 CG TRP A 28 -1.715 -11.031 0.705 1.00 0.00 C ATOM 416 CD1 TRP A 28 -2.738 -11.769 1.197 1.00 0.00 C ATOM 417 CD2 TRP A 28 -1.808 -9.742 1.317 1.00 0.00 C ATOM 418 NE1 TRP A 28 -3.466 -11.022 2.076 1.00 0.00 N ATOM 419 CE2 TRP A 28 -2.916 -9.775 2.175 1.00 0.00 C ATOM 420 CE3 TRP A 28 -1.061 -8.564 1.224 1.00 0.00 C ATOM 421 CZ2 TRP A 28 -3.302 -8.679 2.939 1.00 0.00 C ATOM 422 CZ3 TRP A 28 -1.443 -7.475 1.983 1.00 0.00 C ATOM 423 CH2 TRP A 28 -2.554 -7.539 2.833 1.00 0.00 C ATOM 0 H TRP A 28 -2.289 -9.361 -1.660 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.266 -11.324 -2.387 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.588 -12.551 -0.229 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.262 -11.032 -0.033 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.946 -12.795 0.933 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.292 -11.344 2.581 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.202 -8.507 0.572 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.161 -8.726 3.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -0.875 -6.559 1.920 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -2.825 -6.671 3.416 1.00 0.00 H new ATOM 434 N SER A 29 -2.230 -13.168 -2.102 1.00 0.00 N ATOM 435 CA SER A 29 -3.343 -14.027 -2.490 1.00 0.00 C ATOM 436 C SER A 29 -3.783 -14.906 -1.324 1.00 0.00 C ATOM 437 O SER A 29 -3.125 -15.892 -0.994 1.00 0.00 O ATOM 438 CB SER A 29 -2.950 -14.902 -3.682 1.00 0.00 C ATOM 439 OG SER A 29 -4.039 -15.067 -4.573 1.00 0.00 O ATOM 0 H SER A 29 -1.395 -13.671 -1.801 1.00 0.00 H new ATOM 0 HA SER A 29 -4.178 -13.388 -2.777 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.110 -14.449 -4.209 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.615 -15.877 -3.327 1.00 0.00 H new ATOM 0 HG SER A 29 -3.762 -15.628 -5.327 1.00 0.00 H new ATOM 445 N ASP A 30 -4.900 -14.542 -0.703 1.00 0.00 N ATOM 446 CA ASP A 30 -5.428 -15.298 0.426 1.00 0.00 C ATOM 447 C ASP A 30 -6.606 -16.167 -0.005 1.00 0.00 C ATOM 448 O ASP A 30 -6.978 -16.189 -1.178 1.00 0.00 O ATOM 449 CB ASP A 30 -5.861 -14.351 1.547 1.00 0.00 C ATOM 450 CG ASP A 30 -6.836 -13.293 1.067 1.00 0.00 C ATOM 451 OD1 ASP A 30 -6.596 -12.711 -0.012 1.00 0.00 O ATOM 452 OD2 ASP A 30 -7.837 -13.046 1.771 1.00 0.00 O ATOM 0 H ASP A 30 -5.457 -13.728 -0.963 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.635 -15.948 0.797 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.321 -14.928 2.349 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.981 -13.865 1.969 1.00 0.00 H new ATOM 457 N HIS A 31 -7.188 -16.883 0.953 1.00 0.00 N ATOM 458 CA HIS A 31 -8.323 -17.755 0.672 1.00 0.00 C ATOM 459 C HIS A 31 -9.507 -16.953 0.141 1.00 0.00 C ATOM 460 O HIS A 31 -10.231 -17.410 -0.744 1.00 0.00 O ATOM 461 CB HIS A 31 -8.733 -18.517 1.933 1.00 0.00 C ATOM 462 CG HIS A 31 -9.031 -17.629 3.101 1.00 0.00 C ATOM 463 ND1 HIS A 31 -10.313 -17.322 3.505 1.00 0.00 N ATOM 464 CD2 HIS A 31 -8.204 -16.982 3.956 1.00 0.00 C ATOM 465 CE1 HIS A 31 -10.262 -16.524 4.556 1.00 0.00 C ATOM 466 NE2 HIS A 31 -8.995 -16.303 4.851 1.00 0.00 N ATOM 0 H HIS A 31 -6.892 -16.876 1.929 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.019 -18.470 -0.093 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.614 -19.120 1.712 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.934 -19.207 2.206 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.124 -16.997 3.938 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.113 -16.121 5.085 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.658 -15.722 5.619 1.00 0.00 H new ATOM 475 N ARG A 32 -9.697 -15.756 0.685 1.00 0.00 N ATOM 476 CA ARG A 32 -10.794 -14.892 0.265 1.00 0.00 C ATOM 477 C ARG A 32 -10.569 -14.376 -1.153 1.00 0.00 C ATOM 478 O ARG A 32 -11.521 -14.134 -1.894 1.00 0.00 O ATOM 479 CB ARG A 32 -10.944 -13.716 1.234 1.00 0.00 C ATOM 480 CG ARG A 32 -12.068 -13.898 2.240 1.00 0.00 C ATOM 481 CD ARG A 32 -11.655 -13.442 3.630 1.00 0.00 C ATOM 482 NE ARG A 32 -10.986 -12.143 3.603 1.00 0.00 N ATOM 483 CZ ARG A 32 -10.217 -11.685 4.588 1.00 0.00 C ATOM 484 NH1 ARG A 32 -10.020 -12.413 5.681 1.00 0.00 N ATOM 485 NH2 ARG A 32 -9.645 -10.493 4.482 1.00 0.00 N ATOM 0 H ARG A 32 -9.106 -15.362 1.417 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.712 -15.480 0.275 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.006 -13.576 1.771 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.123 -12.805 0.662 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.942 -13.333 1.916 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.361 -14.947 2.273 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.536 -13.383 4.269 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.990 -14.184 4.072 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.116 -11.553 2.781 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.459 -13.329 5.769 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.429 -12.056 6.432 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.795 -9.928 3.646 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.056 -10.141 5.236 1.00 0.00 H new ATOM 499 N GLY A 33 -9.303 -14.210 -1.524 1.00 0.00 N ATOM 500 CA GLY A 33 -8.978 -13.723 -2.851 1.00 0.00 C ATOM 501 C GLY A 33 -7.675 -12.948 -2.880 1.00 0.00 C ATOM 502 O GLY A 33 -6.619 -13.483 -2.541 1.00 0.00 O ATOM 0 H GLY A 33 -8.497 -14.404 -0.929 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.911 -14.566 -3.538 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.786 -13.084 -3.208 1.00 0.00 H new ATOM 506 N THR A 34 -7.749 -11.685 -3.287 1.00 0.00 N ATOM 507 CA THR A 34 -6.566 -10.835 -3.358 1.00 0.00 C ATOM 508 C THR A 34 -6.737 -9.592 -2.491 1.00 0.00 C ATOM 509 O THR A 34 -7.772 -8.928 -2.538 1.00 0.00 O ATOM 510 CB THR A 34 -6.293 -10.427 -4.807 1.00 0.00 C ATOM 511 OG1 THR A 34 -6.452 -11.533 -5.677 1.00 0.00 O ATOM 512 CG2 THR A 34 -4.900 -9.873 -5.018 1.00 0.00 C ATOM 0 H THR A 34 -8.615 -11.228 -3.572 1.00 0.00 H new ATOM 0 HA THR A 34 -5.716 -11.404 -2.982 1.00 0.00 H new ATOM 0 HB THR A 34 -7.017 -9.643 -5.029 1.00 0.00 H new ATOM 0 HG1 THR A 34 -6.275 -11.252 -6.599 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.771 -9.603 -6.066 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.762 -8.989 -4.396 1.00 0.00 H new ATOM 0 HG23 THR A 34 -4.163 -10.628 -4.744 1.00 0.00 H new ATOM 520 N ILE A 35 -5.713 -9.283 -1.703 1.00 0.00 N ATOM 521 CA ILE A 35 -5.750 -8.117 -0.826 1.00 0.00 C ATOM 522 C ILE A 35 -4.624 -7.144 -1.166 1.00 0.00 C ATOM 523 O ILE A 35 -3.557 -7.553 -1.620 1.00 0.00 O ATOM 524 CB ILE A 35 -5.640 -8.527 0.652 1.00 0.00 C ATOM 525 CG1 ILE A 35 -6.795 -9.451 1.035 1.00 0.00 C ATOM 526 CG2 ILE A 35 -5.623 -7.298 1.552 1.00 0.00 C ATOM 527 CD1 ILE A 35 -8.143 -9.007 0.505 1.00 0.00 C ATOM 0 H ILE A 35 -4.849 -9.822 -1.653 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.710 -7.625 -0.984 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.702 -9.065 0.789 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.583 -10.454 0.664 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.848 -9.518 2.122 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.545 -7.611 2.593 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.769 -6.671 1.296 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.544 -6.731 1.412 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.909 -9.715 0.820 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.380 -8.018 0.897 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.111 -8.968 -0.584 1.00 0.00 H new ATOM 539 N ILE A 36 -4.870 -5.855 -0.943 1.00 0.00 N ATOM 540 CA ILE A 36 -3.876 -4.826 -1.229 1.00 0.00 C ATOM 541 C ILE A 36 -3.884 -3.730 -0.161 1.00 0.00 C ATOM 542 O ILE A 36 -4.926 -3.135 0.114 1.00 0.00 O ATOM 543 CB ILE A 36 -4.120 -4.180 -2.612 1.00 0.00 C ATOM 544 CG1 ILE A 36 -5.453 -3.420 -2.623 1.00 0.00 C ATOM 545 CG2 ILE A 36 -4.098 -5.237 -3.709 1.00 0.00 C ATOM 546 CD1 ILE A 36 -5.838 -2.886 -3.986 1.00 0.00 C ATOM 0 H ILE A 36 -5.748 -5.500 -0.566 1.00 0.00 H new ATOM 0 HA ILE A 36 -2.904 -5.320 -1.228 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.317 -3.469 -2.805 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -6.242 -4.082 -2.266 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.393 -2.589 -1.921 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.272 -4.763 -4.675 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -3.127 -5.733 -3.717 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.879 -5.973 -3.521 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -6.791 -2.361 -3.915 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.069 -2.198 -4.337 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -5.931 -3.714 -4.688 1.00 0.00 H new ATOM 558 N GLU A 37 -2.723 -3.459 0.435 1.00 0.00 N ATOM 559 CA GLU A 37 -2.622 -2.424 1.458 1.00 0.00 C ATOM 560 C GLU A 37 -1.590 -1.374 1.059 1.00 0.00 C ATOM 561 O GLU A 37 -0.763 -1.606 0.177 1.00 0.00 O ATOM 562 CB GLU A 37 -2.254 -3.028 2.819 1.00 0.00 C ATOM 563 CG GLU A 37 -1.623 -4.407 2.739 1.00 0.00 C ATOM 564 CD GLU A 37 -1.197 -4.932 4.095 1.00 0.00 C ATOM 565 OE1 GLU A 37 -1.730 -4.444 5.114 1.00 0.00 O ATOM 566 OE2 GLU A 37 -0.330 -5.829 4.140 1.00 0.00 O ATOM 0 H GLU A 37 -1.847 -3.939 0.228 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.598 -1.946 1.545 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.565 -2.354 3.328 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.153 -3.087 3.432 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.333 -5.102 2.291 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.756 -4.368 2.080 1.00 0.00 H new ATOM 573 N ARG A 38 -1.645 -0.217 1.711 1.00 0.00 N ATOM 574 CA ARG A 38 -0.716 0.867 1.419 1.00 0.00 C ATOM 575 C ARG A 38 -0.284 1.576 2.699 1.00 0.00 C ATOM 576 O ARG A 38 -0.690 1.199 3.797 1.00 0.00 O ATOM 577 CB ARG A 38 -1.358 1.870 0.460 1.00 0.00 C ATOM 578 CG ARG A 38 -1.811 1.252 -0.853 1.00 0.00 C ATOM 579 CD ARG A 38 -3.324 1.102 -0.907 1.00 0.00 C ATOM 580 NE ARG A 38 -3.846 1.299 -2.257 1.00 0.00 N ATOM 581 CZ ARG A 38 -3.821 0.364 -3.204 1.00 0.00 C ATOM 582 NH1 ARG A 38 -3.298 -0.831 -2.956 1.00 0.00 N ATOM 583 NH2 ARG A 38 -4.319 0.625 -4.405 1.00 0.00 N ATOM 0 H ARG A 38 -2.322 -0.007 2.444 1.00 0.00 H new ATOM 0 HA ARG A 38 0.168 0.437 0.948 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.216 2.331 0.950 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.645 2.667 0.250 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.476 1.874 -1.683 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.343 0.275 -0.977 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.603 0.110 -0.552 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.784 1.823 -0.232 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.253 2.205 -2.487 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -2.912 -1.037 -2.035 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.282 -1.542 -3.687 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.721 1.542 -4.602 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.300 -0.091 -5.131 1.00 0.00 H new ATOM 597 N GLY A 39 0.544 2.606 2.547 1.00 0.00 N ATOM 598 CA GLY A 39 1.019 3.352 3.696 1.00 0.00 C ATOM 599 C GLY A 39 2.294 4.119 3.402 1.00 0.00 C ATOM 600 O GLY A 39 2.889 3.962 2.336 1.00 0.00 O ATOM 0 H GLY A 39 0.894 2.936 1.648 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.245 4.049 4.018 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.194 2.665 4.524 1.00 0.00 H new ATOM 604 N CYS A 40 2.717 4.950 4.349 1.00 0.00 N ATOM 605 CA CYS A 40 3.929 5.742 4.187 1.00 0.00 C ATOM 606 C CYS A 40 5.130 5.030 4.801 1.00 0.00 C ATOM 607 O CYS A 40 5.172 4.790 6.008 1.00 0.00 O ATOM 608 CB CYS A 40 3.751 7.123 4.824 1.00 0.00 C ATOM 609 SG CYS A 40 3.693 8.492 3.624 1.00 0.00 S ATOM 0 H CYS A 40 2.237 5.092 5.238 1.00 0.00 H new ATOM 0 HA CYS A 40 4.113 5.867 3.120 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.831 7.126 5.408 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.571 7.299 5.520 1.00 0.00 H new ATOM 614 N GLY A 41 6.105 4.693 3.963 1.00 0.00 N ATOM 615 CA GLY A 41 7.293 4.011 4.440 1.00 0.00 C ATOM 616 C GLY A 41 7.815 2.991 3.445 1.00 0.00 C ATOM 617 O GLY A 41 7.519 3.072 2.253 1.00 0.00 O ATOM 0 H GLY A 41 6.093 4.881 2.960 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.072 4.745 4.646 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.068 3.512 5.383 1.00 0.00 H new ATOM 621 N CYS A 42 8.591 2.030 3.934 1.00 0.00 N ATOM 622 CA CYS A 42 9.151 0.992 3.077 1.00 0.00 C ATOM 623 C CYS A 42 9.574 -0.226 3.898 1.00 0.00 C ATOM 624 O CYS A 42 10.756 -0.564 3.962 1.00 0.00 O ATOM 625 CB CYS A 42 10.347 1.539 2.294 1.00 0.00 C ATOM 626 SG CYS A 42 10.965 0.414 1.001 1.00 0.00 S ATOM 0 H CYS A 42 8.846 1.948 4.918 1.00 0.00 H new ATOM 0 HA CYS A 42 8.379 0.680 2.374 1.00 0.00 H new ATOM 0 HB2 CYS A 42 10.064 2.485 1.833 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.157 1.754 2.991 1.00 0.00 H new ATOM 631 N PRO A 43 8.606 -0.905 4.541 1.00 0.00 N ATOM 632 CA PRO A 43 8.881 -2.086 5.360 1.00 0.00 C ATOM 633 C PRO A 43 9.060 -3.348 4.522 1.00 0.00 C ATOM 634 O PRO A 43 9.125 -3.287 3.294 1.00 0.00 O ATOM 635 CB PRO A 43 7.630 -2.194 6.227 1.00 0.00 C ATOM 636 CG PRO A 43 6.539 -1.641 5.377 1.00 0.00 C ATOM 637 CD PRO A 43 7.168 -0.569 4.523 1.00 0.00 C ATOM 0 HA PRO A 43 9.809 -1.991 5.924 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.429 -3.228 6.507 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.738 -1.628 7.152 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.096 -2.421 4.758 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.739 -1.229 5.992 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.767 -0.578 3.509 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.984 0.426 4.929 1.00 0.00 H new ATOM 645 N LYS A 44 9.137 -4.493 5.196 1.00 0.00 N ATOM 646 CA LYS A 44 9.309 -5.772 4.516 1.00 0.00 C ATOM 647 C LYS A 44 8.007 -6.568 4.521 1.00 0.00 C ATOM 648 O LYS A 44 6.956 -6.053 4.899 1.00 0.00 O ATOM 649 CB LYS A 44 10.423 -6.582 5.183 1.00 0.00 C ATOM 650 CG LYS A 44 11.402 -7.198 4.197 1.00 0.00 C ATOM 651 CD LYS A 44 12.662 -7.688 4.892 1.00 0.00 C ATOM 652 CE LYS A 44 13.064 -9.072 4.408 1.00 0.00 C ATOM 653 NZ LYS A 44 13.753 -9.855 5.471 1.00 0.00 N ATOM 0 H LYS A 44 9.083 -4.560 6.212 1.00 0.00 H new ATOM 0 HA LYS A 44 9.587 -5.573 3.481 1.00 0.00 H new ATOM 0 HB2 LYS A 44 10.970 -5.935 5.869 1.00 0.00 H new ATOM 0 HB3 LYS A 44 9.975 -7.376 5.781 1.00 0.00 H new ATOM 0 HG2 LYS A 44 10.924 -8.030 3.680 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.667 -6.462 3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.476 -6.987 4.708 1.00 0.00 H new ATOM 0 HD3 LYS A 44 12.499 -7.712 5.969 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.177 -9.612 4.077 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.721 -8.977 3.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.010 -10.792 5.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.613 -9.353 5.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 13.117 -9.968 6.286 1.00 0.00 H new ATOM 667 N VAL A 45 8.083 -7.825 4.094 1.00 0.00 N ATOM 668 CA VAL A 45 6.908 -8.687 4.050 1.00 0.00 C ATOM 669 C VAL A 45 7.290 -10.157 4.177 1.00 0.00 C ATOM 670 O VAL A 45 8.464 -10.516 4.093 1.00 0.00 O ATOM 671 CB VAL A 45 6.116 -8.486 2.744 1.00 0.00 C ATOM 672 CG1 VAL A 45 5.349 -7.174 2.781 1.00 0.00 C ATOM 673 CG2 VAL A 45 7.047 -8.533 1.541 1.00 0.00 C ATOM 0 H VAL A 45 8.944 -8.268 3.774 1.00 0.00 H new ATOM 0 HA VAL A 45 6.282 -8.407 4.897 1.00 0.00 H new ATOM 0 HB VAL A 45 5.396 -9.299 2.649 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.796 -7.050 1.850 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.652 -7.184 3.619 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.049 -6.347 2.901 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.469 -8.389 0.628 1.00 0.00 H new ATOM 0 HG22 VAL A 45 7.793 -7.743 1.627 1.00 0.00 H new ATOM 0 HG23 VAL A 45 7.547 -9.501 1.505 1.00 0.00 H new ATOM 683 N LYS A 46 6.286 -11.003 4.385 1.00 0.00 N ATOM 684 CA LYS A 46 6.499 -12.430 4.531 1.00 0.00 C ATOM 685 C LYS A 46 6.681 -13.099 3.169 1.00 0.00 C ATOM 686 O LYS A 46 6.523 -12.456 2.131 1.00 0.00 O ATOM 687 CB LYS A 46 5.316 -13.058 5.274 1.00 0.00 C ATOM 688 CG LYS A 46 5.545 -13.200 6.772 1.00 0.00 C ATOM 689 CD LYS A 46 5.545 -14.659 7.208 1.00 0.00 C ATOM 690 CE LYS A 46 6.940 -15.129 7.588 1.00 0.00 C ATOM 691 NZ LYS A 46 6.926 -15.966 8.820 1.00 0.00 N ATOM 0 H LYS A 46 5.310 -10.717 4.456 1.00 0.00 H new ATOM 0 HA LYS A 46 7.410 -12.585 5.108 1.00 0.00 H new ATOM 0 HB2 LYS A 46 4.428 -12.449 5.107 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.112 -14.042 4.851 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.497 -12.741 7.039 1.00 0.00 H new ATOM 0 HG3 LYS A 46 4.767 -12.659 7.312 1.00 0.00 H new ATOM 0 HD2 LYS A 46 4.874 -14.786 8.057 1.00 0.00 H new ATOM 0 HD3 LYS A 46 5.158 -15.281 6.401 1.00 0.00 H new ATOM 0 HE2 LYS A 46 7.367 -15.701 6.765 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.585 -14.264 7.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 7.895 -16.267 9.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 6.542 -15.412 9.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 6.331 -16.804 8.663 1.00 0.00 H new ATOM 705 N PRO A 47 7.014 -14.403 3.151 1.00 0.00 N ATOM 706 CA PRO A 47 7.208 -15.139 1.914 1.00 0.00 C ATOM 707 C PRO A 47 5.883 -15.513 1.257 1.00 0.00 C ATOM 708 O PRO A 47 5.167 -16.395 1.730 1.00 0.00 O ATOM 709 CB PRO A 47 7.978 -16.392 2.338 1.00 0.00 C ATOM 710 CG PRO A 47 7.932 -16.464 3.819 1.00 0.00 C ATOM 711 CD PRO A 47 7.217 -15.250 4.333 1.00 0.00 C ATOM 0 HA PRO A 47 7.740 -14.545 1.170 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.532 -17.283 1.897 1.00 0.00 H new ATOM 0 HB3 PRO A 47 9.009 -16.345 1.988 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.417 -17.370 4.138 1.00 0.00 H new ATOM 0 HG3 PRO A 47 8.942 -16.510 4.227 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.267 -15.517 4.796 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.807 -14.735 5.091 1.00 0.00 H new ATOM 719 N GLY A 48 5.565 -14.825 0.165 1.00 0.00 N ATOM 720 CA GLY A 48 4.326 -15.080 -0.549 1.00 0.00 C ATOM 721 C GLY A 48 3.633 -13.793 -0.940 1.00 0.00 C ATOM 722 O GLY A 48 3.191 -13.631 -2.077 1.00 0.00 O ATOM 0 H GLY A 48 6.146 -14.091 -0.240 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.535 -15.667 -1.443 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.661 -15.676 0.076 1.00 0.00 H new ATOM 726 N VAL A 49 3.547 -12.874 0.012 1.00 0.00 N ATOM 727 CA VAL A 49 2.916 -11.584 -0.211 1.00 0.00 C ATOM 728 C VAL A 49 3.867 -10.636 -0.938 1.00 0.00 C ATOM 729 O VAL A 49 5.059 -10.585 -0.635 1.00 0.00 O ATOM 730 CB VAL A 49 2.482 -10.957 1.128 1.00 0.00 C ATOM 731 CG1 VAL A 49 3.629 -10.973 2.122 1.00 0.00 C ATOM 732 CG2 VAL A 49 1.960 -9.542 0.932 1.00 0.00 C ATOM 0 H VAL A 49 3.911 -13.002 0.956 1.00 0.00 H new ATOM 0 HA VAL A 49 2.035 -11.743 -0.832 1.00 0.00 H new ATOM 0 HB VAL A 49 1.667 -11.559 1.531 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.303 -10.526 3.061 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.943 -12.002 2.299 1.00 0.00 H new ATOM 0 HG13 VAL A 49 4.467 -10.403 1.720 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.662 -9.127 1.895 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.744 -8.922 0.497 1.00 0.00 H new ATOM 0 HG23 VAL A 49 1.099 -9.561 0.263 1.00 0.00 H new ATOM 742 N ASN A 50 3.333 -9.895 -1.903 1.00 0.00 N ATOM 743 CA ASN A 50 4.138 -8.957 -2.679 1.00 0.00 C ATOM 744 C ASN A 50 4.098 -7.561 -2.069 1.00 0.00 C ATOM 745 O ASN A 50 3.148 -7.198 -1.377 1.00 0.00 O ATOM 746 CB ASN A 50 3.649 -8.908 -4.126 1.00 0.00 C ATOM 747 CG ASN A 50 3.372 -10.291 -4.687 1.00 0.00 C ATOM 748 OD1 ASN A 50 4.153 -11.221 -4.488 1.00 0.00 O ATOM 749 ND2 ASN A 50 2.257 -10.433 -5.391 1.00 0.00 N ATOM 0 H ASN A 50 2.348 -9.925 -2.167 1.00 0.00 H new ATOM 0 HA ASN A 50 5.170 -9.308 -2.662 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.741 -8.308 -4.180 1.00 0.00 H new ATOM 0 HB3 ASN A 50 4.397 -8.411 -4.743 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.019 -11.340 -5.792 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.638 -9.635 -5.532 1.00 0.00 H new ATOM 756 N LEU A 51 5.143 -6.788 -2.332 1.00 0.00 N ATOM 757 CA LEU A 51 5.251 -5.430 -1.816 1.00 0.00 C ATOM 758 C LEU A 51 6.266 -4.625 -2.625 1.00 0.00 C ATOM 759 O LEU A 51 7.245 -5.176 -3.128 1.00 0.00 O ATOM 760 CB LEU A 51 5.660 -5.470 -0.342 1.00 0.00 C ATOM 761 CG LEU A 51 6.104 -4.134 0.256 1.00 0.00 C ATOM 762 CD1 LEU A 51 4.898 -3.265 0.569 1.00 0.00 C ATOM 763 CD2 LEU A 51 6.936 -4.373 1.504 1.00 0.00 C ATOM 0 H LEU A 51 5.934 -7.082 -2.905 1.00 0.00 H new ATOM 0 HA LEU A 51 4.280 -4.942 -1.906 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.819 -5.847 0.240 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.473 -6.187 -0.228 1.00 0.00 H new ATOM 0 HG LEU A 51 6.719 -3.608 -0.474 1.00 0.00 H new ATOM 0 HD11 LEU A 51 5.232 -2.318 0.994 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.339 -3.075 -0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 51 4.256 -3.778 1.285 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.247 -3.416 1.922 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.341 -4.914 2.240 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.817 -4.960 1.247 1.00 0.00 H new ATOM 775 N ASN A 52 6.036 -3.318 -2.740 1.00 0.00 N ATOM 776 CA ASN A 52 6.951 -2.452 -3.482 1.00 0.00 C ATOM 777 C ASN A 52 6.814 -0.990 -3.065 1.00 0.00 C ATOM 778 O ASN A 52 5.725 -0.419 -3.104 1.00 0.00 O ATOM 779 CB ASN A 52 6.729 -2.580 -4.993 1.00 0.00 C ATOM 780 CG ASN A 52 5.298 -2.922 -5.363 1.00 0.00 C ATOM 781 OD1 ASN A 52 5.044 -3.937 -6.013 1.00 0.00 O ATOM 782 ND2 ASN A 52 4.354 -2.082 -4.954 1.00 0.00 N ATOM 0 H ASN A 52 5.232 -2.839 -2.333 1.00 0.00 H new ATOM 0 HA ASN A 52 7.961 -2.783 -3.241 1.00 0.00 H new ATOM 0 HB2 ASN A 52 7.007 -1.643 -5.475 1.00 0.00 H new ATOM 0 HB3 ASN A 52 7.393 -3.350 -5.387 1.00 0.00 H new ATOM 0 HD21 ASN A 52 3.376 -2.267 -5.176 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.607 -1.252 -4.418 1.00 0.00 H new ATOM 789 N CYS A 53 7.938 -0.392 -2.675 1.00 0.00 N ATOM 790 CA CYS A 53 7.973 1.001 -2.259 1.00 0.00 C ATOM 791 C CYS A 53 8.140 1.916 -3.466 1.00 0.00 C ATOM 792 O CYS A 53 8.597 1.487 -4.525 1.00 0.00 O ATOM 793 CB CYS A 53 9.124 1.214 -1.278 1.00 0.00 C ATOM 794 SG CYS A 53 9.294 -0.103 -0.028 1.00 0.00 S ATOM 0 H CYS A 53 8.844 -0.860 -2.640 1.00 0.00 H new ATOM 0 HA CYS A 53 7.030 1.246 -1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.055 1.289 -1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 53 8.981 2.167 -0.768 1.00 0.00 H new ATOM 799 N CYS A 54 7.761 3.177 -3.302 1.00 0.00 N ATOM 800 CA CYS A 54 7.864 4.153 -4.378 1.00 0.00 C ATOM 801 C CYS A 54 7.839 5.560 -3.835 1.00 0.00 C ATOM 802 O CYS A 54 7.411 5.807 -2.709 1.00 0.00 O ATOM 803 CB CYS A 54 6.737 3.958 -5.391 1.00 0.00 C ATOM 804 SG CYS A 54 5.133 3.530 -4.641 1.00 0.00 S ATOM 0 H CYS A 54 7.379 3.548 -2.432 1.00 0.00 H new ATOM 0 HA CYS A 54 8.818 3.997 -4.882 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.622 4.873 -5.972 1.00 0.00 H new ATOM 0 HB3 CYS A 54 7.022 3.171 -6.089 1.00 0.00 H new ATOM 809 N ARG A 55 8.347 6.471 -4.640 1.00 0.00 N ATOM 810 CA ARG A 55 8.441 7.854 -4.260 1.00 0.00 C ATOM 811 C ARG A 55 7.689 8.756 -5.236 1.00 0.00 C ATOM 812 O ARG A 55 8.177 9.823 -5.611 1.00 0.00 O ATOM 813 CB ARG A 55 9.917 8.235 -4.198 1.00 0.00 C ATOM 814 CG ARG A 55 10.881 7.067 -4.381 1.00 0.00 C ATOM 815 CD ARG A 55 12.205 7.319 -3.675 1.00 0.00 C ATOM 816 NE ARG A 55 12.591 6.196 -2.824 1.00 0.00 N ATOM 817 CZ ARG A 55 13.720 6.152 -2.120 1.00 0.00 C ATOM 818 NH1 ARG A 55 14.579 7.163 -2.167 1.00 0.00 N ATOM 819 NH2 ARG A 55 13.991 5.095 -1.366 1.00 0.00 N ATOM 0 H ARG A 55 8.704 6.268 -5.574 1.00 0.00 H new ATOM 0 HA ARG A 55 7.977 7.992 -3.283 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.119 8.980 -4.967 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.117 8.707 -3.236 1.00 0.00 H new ATOM 0 HG2 ARG A 55 10.428 6.156 -3.991 1.00 0.00 H new ATOM 0 HG3 ARG A 55 11.060 6.905 -5.444 1.00 0.00 H new ATOM 0 HD2 ARG A 55 12.984 7.497 -4.417 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.128 8.223 -3.071 1.00 0.00 H new ATOM 0 HE ARG A 55 11.958 5.398 -2.766 1.00 0.00 H new ATOM 0 HH11 ARG A 55 14.375 7.979 -2.745 1.00 0.00 H new ATOM 0 HH12 ARG A 55 15.443 7.124 -1.626 1.00 0.00 H new ATOM 0 HH21 ARG A 55 13.334 4.316 -1.325 1.00 0.00 H new ATOM 0 HH22 ARG A 55 14.856 5.062 -0.827 1.00 0.00 H new ATOM 833 N THR A 56 6.496 8.327 -5.641 1.00 0.00 N ATOM 834 CA THR A 56 5.681 9.105 -6.567 1.00 0.00 C ATOM 835 C THR A 56 4.271 9.295 -6.017 1.00 0.00 C ATOM 836 O THR A 56 3.783 8.479 -5.237 1.00 0.00 O ATOM 837 CB THR A 56 5.623 8.418 -7.933 1.00 0.00 C ATOM 838 OG1 THR A 56 6.704 7.516 -8.087 1.00 0.00 O ATOM 839 CG2 THR A 56 5.666 9.389 -9.093 1.00 0.00 C ATOM 0 H THR A 56 6.074 7.447 -5.343 1.00 0.00 H new ATOM 0 HA THR A 56 6.142 10.086 -6.684 1.00 0.00 H new ATOM 0 HB THR A 56 4.667 7.895 -7.953 1.00 0.00 H new ATOM 0 HG1 THR A 56 6.648 7.086 -8.966 1.00 0.00 H new ATOM 0 HG21 THR A 56 5.621 8.837 -10.032 1.00 0.00 H new ATOM 0 HG22 THR A 56 4.816 10.068 -9.031 1.00 0.00 H new ATOM 0 HG23 THR A 56 6.592 9.963 -9.053 1.00 0.00 H new ATOM 847 N ASP A 57 3.620 10.378 -6.431 1.00 0.00 N ATOM 848 CA ASP A 57 2.265 10.670 -5.979 1.00 0.00 C ATOM 849 C ASP A 57 1.292 9.608 -6.479 1.00 0.00 C ATOM 850 O ASP A 57 1.221 9.330 -7.676 1.00 0.00 O ATOM 851 CB ASP A 57 1.831 12.051 -6.469 1.00 0.00 C ATOM 852 CG ASP A 57 2.269 13.160 -5.533 1.00 0.00 C ATOM 853 OD1 ASP A 57 3.458 13.180 -5.153 1.00 0.00 O ATOM 854 OD2 ASP A 57 1.423 14.009 -5.180 1.00 0.00 O ATOM 0 H ASP A 57 4.008 11.066 -7.077 1.00 0.00 H new ATOM 0 HA ASP A 57 2.257 10.662 -4.889 1.00 0.00 H new ATOM 0 HB2 ASP A 57 2.248 12.230 -7.460 1.00 0.00 H new ATOM 0 HB3 ASP A 57 0.746 12.073 -6.571 1.00 0.00 H new ATOM 859 N ARG A 58 0.545 9.012 -5.553 1.00 0.00 N ATOM 860 CA ARG A 58 -0.420 7.977 -5.905 1.00 0.00 C ATOM 861 C ARG A 58 0.279 6.785 -6.551 1.00 0.00 C ATOM 862 O ARG A 58 -0.293 6.097 -7.396 1.00 0.00 O ATOM 863 CB ARG A 58 -1.477 8.540 -6.856 1.00 0.00 C ATOM 864 CG ARG A 58 -2.306 9.656 -6.243 1.00 0.00 C ATOM 865 CD ARG A 58 -3.380 10.145 -7.201 1.00 0.00 C ATOM 866 NE ARG A 58 -4.328 11.042 -6.545 1.00 0.00 N ATOM 867 CZ ARG A 58 -5.115 11.896 -7.197 1.00 0.00 C ATOM 868 NH1 ARG A 58 -5.075 11.970 -8.521 1.00 0.00 N ATOM 869 NH2 ARG A 58 -5.947 12.676 -6.520 1.00 0.00 N ATOM 0 H ARG A 58 0.590 9.228 -4.557 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.908 7.640 -4.990 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.985 8.914 -7.754 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.141 7.734 -7.168 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.772 9.301 -5.324 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.655 10.487 -5.971 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.911 10.662 -8.039 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -3.915 9.290 -7.613 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.391 11.013 -5.527 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.439 11.370 -9.046 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.681 12.626 -9.014 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.983 12.621 -5.502 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.551 13.331 -7.017 1.00 0.00 H new ATOM 883 N CYS A 59 1.523 6.554 -6.147 1.00 0.00 N ATOM 884 CA CYS A 59 2.314 5.456 -6.681 1.00 0.00 C ATOM 885 C CYS A 59 1.817 4.102 -6.168 1.00 0.00 C ATOM 886 O CYS A 59 2.161 3.057 -6.722 1.00 0.00 O ATOM 887 CB CYS A 59 3.780 5.655 -6.306 1.00 0.00 C ATOM 888 SG CYS A 59 4.163 5.309 -4.559 1.00 0.00 S ATOM 0 H CYS A 59 2.006 7.117 -5.447 1.00 0.00 H new ATOM 0 HA CYS A 59 2.209 5.455 -7.766 1.00 0.00 H new ATOM 0 HB2 CYS A 59 4.394 5.010 -6.935 1.00 0.00 H new ATOM 0 HB3 CYS A 59 4.064 6.683 -6.531 1.00 0.00 H new ATOM 893 N ASN A 60 1.013 4.123 -5.106 1.00 0.00 N ATOM 894 CA ASN A 60 0.482 2.895 -4.522 1.00 0.00 C ATOM 895 C ASN A 60 -1.000 2.732 -4.847 1.00 0.00 C ATOM 896 O ASN A 60 -1.751 2.127 -4.081 1.00 0.00 O ATOM 897 CB ASN A 60 0.684 2.904 -3.006 1.00 0.00 C ATOM 898 CG ASN A 60 -0.021 4.067 -2.336 1.00 0.00 C ATOM 899 OD1 ASN A 60 -0.860 4.732 -2.942 1.00 0.00 O ATOM 900 ND2 ASN A 60 0.320 4.318 -1.077 1.00 0.00 N ATOM 0 H ASN A 60 0.716 4.977 -4.634 1.00 0.00 H new ATOM 0 HA ASN A 60 1.023 2.052 -4.952 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.314 1.968 -2.587 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.750 2.953 -2.785 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.119 5.089 -0.574 1.00 0.00 H new ATOM 0 HD22 ASN A 60 1.021 3.740 -0.614 1.00 0.00 H new ATOM 907 N ASN A 61 -1.417 3.276 -5.985 1.00 0.00 N ATOM 908 CA ASN A 61 -2.804 3.193 -6.410 1.00 0.00 C ATOM 909 C ASN A 61 -3.185 1.758 -6.758 1.00 0.00 C ATOM 910 O ASN A 61 -2.270 0.921 -6.896 1.00 0.00 O ATOM 911 CB ASN A 61 -3.032 4.104 -7.615 1.00 0.00 C ATOM 912 CG ASN A 61 -2.217 3.685 -8.822 1.00 0.00 C ATOM 913 OD1 ASN A 61 -2.425 2.611 -9.385 1.00 0.00 O ATOM 914 ND2 ASN A 61 -1.280 4.535 -9.226 1.00 0.00 N ATOM 915 OXT ASN A 61 -4.397 1.484 -6.889 1.00 0.00 O ATOM 0 H ASN A 61 -0.809 3.781 -6.630 1.00 0.00 H new ATOM 0 HA ASN A 61 -3.437 3.520 -5.585 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.090 4.098 -7.876 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -2.776 5.129 -7.345 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -0.699 4.308 -10.033 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -1.142 5.415 -8.729 1.00 0.00 H new