USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 325 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 2 THR OG1 : rot -26:sc= 0.382 USER MOD Single : A 5 ASN : amide:sc= 0.744 K(o=0.74,f=-0.04) USER MOD Single : A 9 THR OG1 : rot 178:sc= 1 USER MOD Single : A 10 TYR OH : rot 23:sc= 0.827 USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= -0.0604 (180deg=-0.418) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -170:sc= -0.646 USER MOD Single : A 23 HIS : no HE2:sc= -1.39 K(o=-1.4,f=-4.6!) USER MOD Single : A 25 LYS NZ :NH3+ 159:sc= 1.28 (180deg=0.374) USER MOD Single : A 26 ASN : amide:sc= 0.701 K(o=0.7,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= 1.12 (180deg=0.714) USER MOD Single : A 29 HIS : no HD1:sc= -0.0554 X(o=-0.055,f=-0.47) USER MOD Single : A 32 SER OG : rot -11:sc= 0.744 USER MOD Single : A 44 THR OG1 : rot -58:sc= 0.947 USER MOD Single : A 45 LYS NZ :NH3+ -110:sc= -0.393 (180deg=-2.17!) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 10.162 9.645 1.773 1.00 0.00 N ATOM 26 CA THR A 2 9.019 8.822 1.638 1.00 0.00 C ATOM 27 C THR A 2 7.893 9.577 0.996 1.00 0.00 C ATOM 28 O THR A 2 7.443 10.620 1.488 1.00 0.00 O ATOM 29 CB THR A 2 8.584 8.227 2.962 1.00 0.00 C ATOM 30 OG1 THR A 2 8.705 9.220 4.003 1.00 0.00 O ATOM 31 CG2 THR A 2 9.407 7.002 3.295 1.00 0.00 C ATOM 0 HA THR A 2 9.295 7.991 0.989 1.00 0.00 H new ATOM 0 HB THR A 2 7.541 7.918 2.885 1.00 0.00 H new ATOM 0 HG1 THR A 2 9.387 9.877 3.751 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.078 6.591 4.249 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.278 6.253 2.514 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.459 7.278 3.362 1.00 0.00 H new ATOM 39 N CYS A 3 7.456 9.059 -0.074 1.00 0.00 N ATOM 40 CA CYS A 3 6.406 9.632 -0.856 1.00 0.00 C ATOM 41 C CYS A 3 5.286 8.621 -0.943 1.00 0.00 C ATOM 42 O CYS A 3 5.485 7.468 -0.594 1.00 0.00 O ATOM 43 CB CYS A 3 6.959 10.054 -2.226 1.00 0.00 C ATOM 44 SG CYS A 3 8.108 8.849 -2.987 1.00 0.00 S ATOM 0 H CYS A 3 7.823 8.189 -0.460 1.00 0.00 H new ATOM 0 HA CYS A 3 6.004 10.536 -0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.123 10.218 -2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.474 11.009 -2.117 1.00 0.00 H new ATOM 49 N GLU A 4 4.125 9.009 -1.364 1.00 0.00 N ATOM 50 CA GLU A 4 3.021 8.089 -1.337 1.00 0.00 C ATOM 51 C GLU A 4 2.301 8.096 -2.659 1.00 0.00 C ATOM 52 O GLU A 4 2.028 9.159 -3.221 1.00 0.00 O ATOM 53 CB GLU A 4 2.111 8.447 -0.173 1.00 0.00 C ATOM 54 CG GLU A 4 1.059 7.421 0.166 1.00 0.00 C ATOM 55 CD GLU A 4 0.481 7.692 1.514 1.00 0.00 C ATOM 56 OE1 GLU A 4 1.193 7.464 2.509 1.00 0.00 O ATOM 57 OE2 GLU A 4 -0.679 8.170 1.620 1.00 0.00 O ATOM 0 H GLU A 4 3.913 9.939 -1.726 1.00 0.00 H new ATOM 0 HA GLU A 4 3.378 7.070 -1.185 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.728 8.615 0.710 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.614 9.391 -0.399 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.269 7.439 -0.585 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.496 6.423 0.145 1.00 0.00 H new ATOM 64 N ASN A 5 2.007 6.923 -3.154 1.00 0.00 N ATOM 65 CA ASN A 5 1.404 6.765 -4.464 1.00 0.00 C ATOM 66 C ASN A 5 0.403 5.637 -4.381 1.00 0.00 C ATOM 67 O ASN A 5 0.453 4.836 -3.438 1.00 0.00 O ATOM 68 CB ASN A 5 2.509 6.392 -5.482 1.00 0.00 C ATOM 69 CG ASN A 5 2.079 6.456 -6.948 1.00 0.00 C ATOM 70 OD1 ASN A 5 2.231 7.487 -7.596 1.00 0.00 O ATOM 71 ND2 ASN A 5 1.567 5.374 -7.486 1.00 0.00 N ATOM 0 H ASN A 5 2.177 6.044 -2.664 1.00 0.00 H new ATOM 0 HA ASN A 5 0.915 7.687 -4.779 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.357 7.061 -5.337 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.858 5.383 -5.264 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.284 5.377 -8.466 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.452 4.531 -6.924 1.00 0.00 H new ATOM 78 N LEU A 6 -0.507 5.584 -5.315 1.00 0.00 N ATOM 79 CA LEU A 6 -1.449 4.497 -5.406 1.00 0.00 C ATOM 80 C LEU A 6 -0.745 3.191 -5.699 1.00 0.00 C ATOM 81 O LEU A 6 0.269 3.155 -6.416 1.00 0.00 O ATOM 82 CB LEU A 6 -2.484 4.767 -6.493 1.00 0.00 C ATOM 83 CG LEU A 6 -3.584 5.753 -6.139 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.402 6.077 -7.356 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.483 5.147 -5.094 1.00 0.00 C ATOM 0 H LEU A 6 -0.618 6.295 -6.038 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.952 4.420 -4.442 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.964 5.136 -7.377 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.948 3.820 -6.768 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.128 6.666 -5.757 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.187 6.785 -7.089 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.760 6.518 -8.119 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.853 5.164 -7.745 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.273 5.854 -4.839 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.927 4.231 -5.483 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.900 4.917 -4.202 1.00 0.00 H new ATOM 97 N ALA A 7 -1.255 2.139 -5.128 1.00 0.00 N ATOM 98 CA ALA A 7 -0.745 0.822 -5.375 1.00 0.00 C ATOM 99 C ALA A 7 -1.188 0.393 -6.762 1.00 0.00 C ATOM 100 O ALA A 7 -2.384 0.239 -7.025 1.00 0.00 O ATOM 101 CB ALA A 7 -1.257 -0.136 -4.326 1.00 0.00 C ATOM 0 H ALA A 7 -2.039 2.170 -4.476 1.00 0.00 H new ATOM 0 HA ALA A 7 0.344 0.820 -5.323 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.864 -1.134 -4.522 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.931 0.195 -3.340 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.346 -0.162 -4.358 1.00 0.00 H new ATOM 107 N ASP A 8 -0.244 0.240 -7.648 1.00 0.00 N ATOM 108 CA ASP A 8 -0.542 -0.084 -9.032 1.00 0.00 C ATOM 109 C ASP A 8 -0.820 -1.567 -9.198 1.00 0.00 C ATOM 110 O ASP A 8 -1.756 -1.962 -9.906 1.00 0.00 O ATOM 111 CB ASP A 8 0.599 0.356 -9.949 1.00 0.00 C ATOM 112 CG ASP A 8 0.298 0.118 -11.401 1.00 0.00 C ATOM 113 OD1 ASP A 8 -0.434 0.935 -12.006 1.00 0.00 O ATOM 114 OD2 ASP A 8 0.810 -0.876 -11.986 1.00 0.00 O ATOM 0 H ASP A 8 0.751 0.334 -7.442 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.442 0.461 -9.317 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.798 1.416 -9.792 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.507 -0.182 -9.677 1.00 0.00 H new ATOM 119 N THR A 9 -0.023 -2.380 -8.539 1.00 0.00 N ATOM 120 CA THR A 9 -0.179 -3.805 -8.580 1.00 0.00 C ATOM 121 C THR A 9 -1.455 -4.234 -7.822 1.00 0.00 C ATOM 122 O THR A 9 -2.146 -5.174 -8.223 1.00 0.00 O ATOM 123 CB THR A 9 1.055 -4.461 -7.960 1.00 0.00 C ATOM 124 OG1 THR A 9 2.224 -3.816 -8.492 1.00 0.00 O ATOM 125 CG2 THR A 9 1.115 -5.926 -8.319 1.00 0.00 C ATOM 0 H THR A 9 0.753 -2.062 -7.959 1.00 0.00 H new ATOM 0 HA THR A 9 -0.280 -4.127 -9.617 1.00 0.00 H new ATOM 0 HB THR A 9 1.006 -4.362 -6.876 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.026 -4.206 -8.086 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.000 -6.375 -7.868 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.223 -6.429 -7.946 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.165 -6.033 -9.403 1.00 0.00 H new ATOM 133 N TYR A 10 -1.781 -3.521 -6.761 1.00 0.00 N ATOM 134 CA TYR A 10 -2.968 -3.817 -5.992 1.00 0.00 C ATOM 135 C TYR A 10 -4.168 -3.199 -6.708 1.00 0.00 C ATOM 136 O TYR A 10 -4.468 -2.007 -6.571 1.00 0.00 O ATOM 137 CB TYR A 10 -2.832 -3.290 -4.550 1.00 0.00 C ATOM 138 CG TYR A 10 -3.931 -3.713 -3.582 1.00 0.00 C ATOM 139 CD1 TYR A 10 -5.119 -3.011 -3.498 1.00 0.00 C ATOM 140 CD2 TYR A 10 -3.758 -4.803 -2.736 1.00 0.00 C ATOM 141 CE1 TYR A 10 -6.104 -3.374 -2.609 1.00 0.00 C ATOM 142 CE2 TYR A 10 -4.746 -5.175 -1.842 1.00 0.00 C ATOM 143 CZ TYR A 10 -5.917 -4.453 -1.782 1.00 0.00 C ATOM 144 OH TYR A 10 -6.908 -4.810 -0.895 1.00 0.00 O ATOM 0 H TYR A 10 -1.237 -2.731 -6.414 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.109 -4.895 -5.918 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.874 -3.623 -4.150 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.802 -2.201 -4.583 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.277 -2.160 -4.144 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.838 -5.368 -2.778 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.024 -2.810 -2.562 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.600 -6.027 -1.195 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.770 -4.467 -1.212 1.00 0.00 H new ATOM 154 N LYS A 11 -4.781 -3.991 -7.533 1.00 0.00 N ATOM 155 CA LYS A 11 -5.908 -3.574 -8.320 1.00 0.00 C ATOM 156 C LYS A 11 -7.221 -3.872 -7.601 1.00 0.00 C ATOM 157 O LYS A 11 -7.831 -4.933 -7.787 1.00 0.00 O ATOM 158 CB LYS A 11 -5.852 -4.227 -9.723 1.00 0.00 C ATOM 159 CG LYS A 11 -5.528 -5.715 -9.668 1.00 0.00 C ATOM 160 CD LYS A 11 -5.590 -6.404 -11.011 1.00 0.00 C ATOM 161 CE LYS A 11 -5.198 -7.877 -10.872 1.00 0.00 C ATOM 162 NZ LYS A 11 -5.999 -8.585 -9.837 1.00 0.00 N ATOM 0 H LYS A 11 -4.510 -4.963 -7.683 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.861 -2.493 -8.455 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.810 -4.087 -10.223 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.100 -3.718 -10.326 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.530 -5.844 -9.250 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.225 -6.204 -8.987 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.597 -6.326 -11.421 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.920 -5.907 -11.713 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.328 -8.376 -11.832 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.140 -7.946 -10.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.884 -9.612 -9.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.671 -8.303 -8.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.003 -8.335 -9.944 1.00 0.00 H new ATOM 176 N GLY A 12 -7.610 -2.981 -6.733 1.00 0.00 N ATOM 177 CA GLY A 12 -8.843 -3.138 -6.028 1.00 0.00 C ATOM 178 C GLY A 12 -8.889 -2.285 -4.793 1.00 0.00 C ATOM 179 O GLY A 12 -7.943 -1.531 -4.526 1.00 0.00 O ATOM 0 H GLY A 12 -7.087 -2.137 -6.499 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.673 -2.874 -6.683 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.974 -4.184 -5.753 1.00 0.00 H new ATOM 183 N PRO A 13 -9.983 -2.339 -4.036 1.00 0.00 N ATOM 184 CA PRO A 13 -10.117 -1.612 -2.795 1.00 0.00 C ATOM 185 C PRO A 13 -9.507 -2.383 -1.615 1.00 0.00 C ATOM 186 O PRO A 13 -9.302 -3.612 -1.675 1.00 0.00 O ATOM 187 CB PRO A 13 -11.645 -1.476 -2.609 1.00 0.00 C ATOM 188 CG PRO A 13 -12.270 -2.200 -3.769 1.00 0.00 C ATOM 189 CD PRO A 13 -11.202 -3.087 -4.341 1.00 0.00 C ATOM 0 HA PRO A 13 -9.596 -0.655 -2.826 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.963 -1.910 -1.661 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.945 -0.428 -2.596 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.129 -2.787 -3.443 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.631 -1.495 -4.518 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.201 -4.074 -3.878 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.329 -3.238 -5.413 1.00 0.00 H new ATOM 197 N CYS A 14 -9.208 -1.672 -0.572 1.00 0.00 N ATOM 198 CA CYS A 14 -8.666 -2.249 0.619 1.00 0.00 C ATOM 199 C CYS A 14 -9.789 -2.745 1.502 1.00 0.00 C ATOM 200 O CYS A 14 -10.459 -1.957 2.175 1.00 0.00 O ATOM 201 CB CYS A 14 -7.810 -1.237 1.384 1.00 0.00 C ATOM 202 SG CYS A 14 -7.234 -1.853 3.000 1.00 0.00 S ATOM 0 H CYS A 14 -9.335 -0.661 -0.523 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.028 -3.085 0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.946 -0.970 0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.387 -0.325 1.536 1.00 0.00 H new ATOM 207 N PHE A 15 -10.053 -4.027 1.439 1.00 0.00 N ATOM 208 CA PHE A 15 -11.063 -4.632 2.284 1.00 0.00 C ATOM 209 C PHE A 15 -10.481 -4.888 3.661 1.00 0.00 C ATOM 210 O PHE A 15 -11.150 -4.739 4.679 1.00 0.00 O ATOM 211 CB PHE A 15 -11.576 -5.934 1.664 1.00 0.00 C ATOM 212 CG PHE A 15 -12.175 -5.748 0.300 1.00 0.00 C ATOM 213 CD1 PHE A 15 -13.435 -5.200 0.156 1.00 0.00 C ATOM 214 CD2 PHE A 15 -11.477 -6.116 -0.834 1.00 0.00 C ATOM 215 CE1 PHE A 15 -13.989 -5.023 -1.092 1.00 0.00 C ATOM 216 CE2 PHE A 15 -12.024 -5.942 -2.084 1.00 0.00 C ATOM 217 CZ PHE A 15 -13.282 -5.394 -2.214 1.00 0.00 C ATOM 0 H PHE A 15 -9.582 -4.677 0.810 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.908 -3.950 2.375 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.753 -6.645 1.598 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.324 -6.373 2.325 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -13.992 -4.907 1.033 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -10.491 -6.545 -0.738 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -14.975 -4.594 -1.191 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.468 -6.234 -2.963 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.713 -5.256 -3.195 1.00 0.00 H new ATOM 227 N THR A 16 -9.225 -5.246 3.675 1.00 0.00 N ATOM 228 CA THR A 16 -8.506 -5.499 4.883 1.00 0.00 C ATOM 229 C THR A 16 -7.180 -4.749 4.808 1.00 0.00 C ATOM 230 O THR A 16 -6.401 -4.945 3.853 1.00 0.00 O ATOM 231 CB THR A 16 -8.267 -7.012 5.044 1.00 0.00 C ATOM 232 OG1 THR A 16 -9.526 -7.691 4.921 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.663 -7.331 6.402 1.00 0.00 C ATOM 0 H THR A 16 -8.668 -5.371 2.830 1.00 0.00 H new ATOM 0 HA THR A 16 -9.076 -5.156 5.747 1.00 0.00 H new ATOM 0 HB THR A 16 -7.571 -7.341 4.273 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.388 -8.656 5.020 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.506 -8.406 6.487 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.708 -6.815 6.506 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.341 -7.001 7.189 1.00 0.00 H new ATOM 241 N THR A 17 -6.935 -3.891 5.786 1.00 0.00 N ATOM 242 CA THR A 17 -5.761 -3.044 5.813 1.00 0.00 C ATOM 243 C THR A 17 -4.474 -3.864 5.815 1.00 0.00 C ATOM 244 O THR A 17 -3.518 -3.524 5.111 1.00 0.00 O ATOM 245 CB THR A 17 -5.823 -2.095 7.024 1.00 0.00 C ATOM 246 OG1 THR A 17 -7.076 -1.380 6.976 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.675 -1.089 7.004 1.00 0.00 C ATOM 0 H THR A 17 -7.552 -3.765 6.588 1.00 0.00 H new ATOM 0 HA THR A 17 -5.752 -2.445 4.902 1.00 0.00 H new ATOM 0 HB THR A 17 -5.740 -2.685 7.937 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.135 -0.771 7.741 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.749 -0.435 7.873 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.724 -1.621 7.031 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.731 -0.492 6.094 1.00 0.00 H new ATOM 255 N GLY A 18 -4.495 -4.975 6.539 1.00 0.00 N ATOM 256 CA GLY A 18 -3.351 -5.854 6.619 1.00 0.00 C ATOM 257 C GLY A 18 -2.950 -6.372 5.261 1.00 0.00 C ATOM 258 O GLY A 18 -1.774 -6.363 4.920 1.00 0.00 O ATOM 0 H GLY A 18 -5.302 -5.285 7.081 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.513 -5.320 7.067 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.582 -6.693 7.275 1.00 0.00 H new ATOM 262 N SER A 19 -3.944 -6.752 4.470 1.00 0.00 N ATOM 263 CA SER A 19 -3.746 -7.283 3.139 1.00 0.00 C ATOM 264 C SER A 19 -3.104 -6.234 2.208 1.00 0.00 C ATOM 265 O SER A 19 -2.151 -6.536 1.478 1.00 0.00 O ATOM 266 CB SER A 19 -5.100 -7.724 2.591 1.00 0.00 C ATOM 267 OG SER A 19 -5.768 -8.563 3.531 1.00 0.00 O ATOM 0 H SER A 19 -4.925 -6.697 4.745 1.00 0.00 H new ATOM 0 HA SER A 19 -3.065 -8.132 3.187 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.714 -6.850 2.374 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.962 -8.258 1.651 1.00 0.00 H new ATOM 0 HG SER A 19 -6.556 -8.964 3.109 1.00 0.00 H new ATOM 273 N CYS A 20 -3.614 -5.015 2.260 1.00 0.00 N ATOM 274 CA CYS A 20 -3.100 -3.916 1.437 1.00 0.00 C ATOM 275 C CYS A 20 -1.675 -3.568 1.855 1.00 0.00 C ATOM 276 O CYS A 20 -0.749 -3.489 1.026 1.00 0.00 O ATOM 277 CB CYS A 20 -4.001 -2.688 1.596 1.00 0.00 C ATOM 278 SG CYS A 20 -3.430 -1.211 0.716 1.00 0.00 S ATOM 0 H CYS A 20 -4.391 -4.753 2.867 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.095 -4.228 0.393 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.001 -2.940 1.244 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.087 -2.452 2.657 1.00 0.00 H new ATOM 283 N ASP A 21 -1.506 -3.424 3.156 1.00 0.00 N ATOM 284 CA ASP A 21 -0.242 -3.079 3.767 1.00 0.00 C ATOM 285 C ASP A 21 0.819 -4.100 3.427 1.00 0.00 C ATOM 286 O ASP A 21 1.922 -3.744 2.995 1.00 0.00 O ATOM 287 CB ASP A 21 -0.426 -2.978 5.279 1.00 0.00 C ATOM 288 CG ASP A 21 0.838 -2.663 6.016 1.00 0.00 C ATOM 289 OD1 ASP A 21 1.247 -3.467 6.885 1.00 0.00 O ATOM 290 OD2 ASP A 21 1.444 -1.610 5.759 1.00 0.00 O ATOM 0 H ASP A 21 -2.262 -3.547 3.830 1.00 0.00 H new ATOM 0 HA ASP A 21 0.090 -2.117 3.378 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.165 -2.207 5.496 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.829 -3.920 5.651 1.00 0.00 H new ATOM 295 N ASP A 22 0.446 -5.365 3.554 1.00 0.00 N ATOM 296 CA ASP A 22 1.327 -6.505 3.297 1.00 0.00 C ATOM 297 C ASP A 22 1.805 -6.500 1.855 1.00 0.00 C ATOM 298 O ASP A 22 3.006 -6.656 1.584 1.00 0.00 O ATOM 299 CB ASP A 22 0.572 -7.809 3.563 1.00 0.00 C ATOM 300 CG ASP A 22 1.427 -9.046 3.437 1.00 0.00 C ATOM 301 OD1 ASP A 22 1.816 -9.611 4.480 1.00 0.00 O ATOM 302 OD2 ASP A 22 1.707 -9.488 2.310 1.00 0.00 O ATOM 0 H ASP A 22 -0.493 -5.637 3.844 1.00 0.00 H new ATOM 0 HA ASP A 22 2.189 -6.428 3.959 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.147 -7.773 4.566 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.262 -7.883 2.866 1.00 0.00 H new ATOM 307 N HIS A 23 0.869 -6.279 0.949 1.00 0.00 N ATOM 308 CA HIS A 23 1.133 -6.292 -0.480 1.00 0.00 C ATOM 309 C HIS A 23 2.179 -5.243 -0.854 1.00 0.00 C ATOM 310 O HIS A 23 3.180 -5.554 -1.502 1.00 0.00 O ATOM 311 CB HIS A 23 -0.184 -6.068 -1.263 1.00 0.00 C ATOM 312 CG HIS A 23 -0.050 -6.083 -2.767 1.00 0.00 C ATOM 313 ND1 HIS A 23 -0.266 -7.195 -3.551 1.00 0.00 N ATOM 314 CD2 HIS A 23 0.257 -5.076 -3.625 1.00 0.00 C ATOM 315 CE1 HIS A 23 -0.086 -6.842 -4.829 1.00 0.00 C ATOM 316 NE2 HIS A 23 0.234 -5.562 -4.927 1.00 0.00 N ATOM 0 H HIS A 23 -0.104 -6.084 1.186 1.00 0.00 H new ATOM 0 HA HIS A 23 1.537 -7.268 -0.750 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.897 -6.839 -0.970 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.608 -5.110 -0.962 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -0.519 -8.125 -3.216 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.483 -4.059 -3.341 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.188 -7.513 -5.669 1.00 0.00 H new ATOM 324 N CYS A 24 1.985 -4.031 -0.402 1.00 0.00 N ATOM 325 CA CYS A 24 2.886 -2.968 -0.760 1.00 0.00 C ATOM 326 C CYS A 24 4.259 -3.116 -0.121 1.00 0.00 C ATOM 327 O CYS A 24 5.258 -2.792 -0.738 1.00 0.00 O ATOM 328 CB CYS A 24 2.266 -1.598 -0.509 1.00 0.00 C ATOM 329 SG CYS A 24 0.833 -1.263 -1.589 1.00 0.00 S ATOM 0 H CYS A 24 1.217 -3.757 0.210 1.00 0.00 H new ATOM 0 HA CYS A 24 3.054 -3.049 -1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.954 -1.531 0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.021 -0.828 -0.666 1.00 0.00 H new ATOM 334 N LYS A 25 4.330 -3.653 1.081 1.00 0.00 N ATOM 335 CA LYS A 25 5.627 -3.801 1.729 1.00 0.00 C ATOM 336 C LYS A 25 6.404 -5.011 1.238 1.00 0.00 C ATOM 337 O LYS A 25 7.625 -4.986 1.182 1.00 0.00 O ATOM 338 CB LYS A 25 5.535 -3.781 3.248 1.00 0.00 C ATOM 339 CG LYS A 25 4.645 -4.834 3.884 1.00 0.00 C ATOM 340 CD LYS A 25 4.587 -4.689 5.411 1.00 0.00 C ATOM 341 CE LYS A 25 4.231 -3.259 5.831 1.00 0.00 C ATOM 342 NZ LYS A 25 3.896 -3.151 7.265 1.00 0.00 N ATOM 0 H LYS A 25 3.531 -3.987 1.620 1.00 0.00 H new ATOM 0 HA LYS A 25 6.195 -2.920 1.431 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.541 -3.894 3.653 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.176 -2.799 3.556 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.638 -4.754 3.473 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.016 -5.826 3.628 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.848 -5.381 5.815 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.550 -4.965 5.840 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.070 -2.600 5.608 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.386 -2.911 5.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.012 -2.165 7.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.911 -3.448 7.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.530 -3.764 7.817 1.00 0.00 H new ATOM 356 N ASN A 26 5.712 -6.067 0.904 1.00 0.00 N ATOM 357 CA ASN A 26 6.395 -7.269 0.404 1.00 0.00 C ATOM 358 C ASN A 26 6.556 -7.267 -1.099 1.00 0.00 C ATOM 359 O ASN A 26 7.678 -7.251 -1.598 1.00 0.00 O ATOM 360 CB ASN A 26 5.731 -8.573 0.852 1.00 0.00 C ATOM 361 CG ASN A 26 5.813 -8.801 2.332 1.00 0.00 C ATOM 362 OD1 ASN A 26 6.805 -9.328 2.831 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.769 -8.452 3.035 1.00 0.00 N ATOM 0 H ASN A 26 4.696 -6.138 0.961 1.00 0.00 H new ATOM 0 HA ASN A 26 7.386 -7.228 0.856 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.684 -8.562 0.550 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.203 -9.409 0.336 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.755 -8.614 4.042 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.968 -8.017 2.577 1.00 0.00 H new ATOM 370 N LYS A 27 5.449 -7.229 -1.821 1.00 0.00 N ATOM 371 CA LYS A 27 5.474 -7.299 -3.277 1.00 0.00 C ATOM 372 C LYS A 27 6.115 -6.067 -3.885 1.00 0.00 C ATOM 373 O LYS A 27 6.990 -6.171 -4.744 1.00 0.00 O ATOM 374 CB LYS A 27 4.052 -7.526 -3.842 1.00 0.00 C ATOM 375 CG LYS A 27 3.921 -7.349 -5.358 1.00 0.00 C ATOM 376 CD LYS A 27 4.853 -8.263 -6.142 1.00 0.00 C ATOM 377 CE LYS A 27 4.831 -7.917 -7.624 1.00 0.00 C ATOM 378 NZ LYS A 27 5.287 -6.519 -7.891 1.00 0.00 N ATOM 0 H LYS A 27 4.514 -7.149 -1.421 1.00 0.00 H new ATOM 0 HA LYS A 27 6.089 -8.154 -3.555 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.730 -8.534 -3.580 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.368 -6.835 -3.350 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.891 -7.547 -5.655 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.133 -6.312 -5.618 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.869 -8.170 -5.758 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.553 -9.302 -6.002 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.470 -8.614 -8.166 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.819 -8.046 -8.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.530 -6.419 -8.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.525 -5.853 -7.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.124 -6.310 -7.311 1.00 0.00 H new ATOM 392 N GLU A 28 5.698 -4.923 -3.447 1.00 0.00 N ATOM 393 CA GLU A 28 6.221 -3.690 -4.004 1.00 0.00 C ATOM 394 C GLU A 28 7.475 -3.226 -3.277 1.00 0.00 C ATOM 395 O GLU A 28 8.152 -2.307 -3.725 1.00 0.00 O ATOM 396 CB GLU A 28 5.151 -2.612 -4.015 1.00 0.00 C ATOM 397 CG GLU A 28 3.947 -2.969 -4.861 1.00 0.00 C ATOM 398 CD GLU A 28 4.330 -3.273 -6.285 1.00 0.00 C ATOM 399 OE1 GLU A 28 4.757 -2.355 -7.005 1.00 0.00 O ATOM 400 OE2 GLU A 28 4.172 -4.419 -6.732 1.00 0.00 O ATOM 0 H GLU A 28 5.002 -4.803 -2.711 1.00 0.00 H new ATOM 0 HA GLU A 28 6.512 -3.889 -5.035 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.824 -2.424 -2.992 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.585 -1.684 -4.387 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.443 -3.833 -4.428 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.235 -2.144 -4.845 1.00 0.00 H new ATOM 407 N HIS A 29 7.764 -3.877 -2.147 1.00 0.00 N ATOM 408 CA HIS A 29 8.950 -3.607 -1.308 1.00 0.00 C ATOM 409 C HIS A 29 8.928 -2.146 -0.794 1.00 0.00 C ATOM 410 O HIS A 29 9.960 -1.534 -0.519 1.00 0.00 O ATOM 411 CB HIS A 29 10.250 -3.929 -2.099 1.00 0.00 C ATOM 412 CG HIS A 29 11.497 -4.038 -1.256 1.00 0.00 C ATOM 413 ND1 HIS A 29 12.398 -3.011 -1.060 1.00 0.00 N ATOM 414 CD2 HIS A 29 11.987 -5.094 -0.566 1.00 0.00 C ATOM 415 CE1 HIS A 29 13.384 -3.460 -0.279 1.00 0.00 C ATOM 416 NE2 HIS A 29 13.183 -4.729 0.050 1.00 0.00 N ATOM 0 H HIS A 29 7.173 -4.622 -1.777 1.00 0.00 H new ATOM 0 HA HIS A 29 8.928 -4.257 -0.433 1.00 0.00 H new ATOM 0 HB2 HIS A 29 10.108 -4.867 -2.635 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.403 -3.153 -2.849 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.524 -6.068 -0.503 1.00 0.00 H new ATOM 0 HE1 HIS A 29 14.230 -2.870 0.041 1.00 0.00 H new ATOM 0 HE2 HIS A 29 13.780 -5.316 0.633 1.00 0.00 H new ATOM 424 N LEU A 30 7.741 -1.621 -0.625 1.00 0.00 N ATOM 425 CA LEU A 30 7.568 -0.269 -0.157 1.00 0.00 C ATOM 426 C LEU A 30 7.583 -0.259 1.357 1.00 0.00 C ATOM 427 O LEU A 30 7.701 -1.319 1.992 1.00 0.00 O ATOM 428 CB LEU A 30 6.244 0.319 -0.672 1.00 0.00 C ATOM 429 CG LEU A 30 6.026 0.289 -2.188 1.00 0.00 C ATOM 430 CD1 LEU A 30 4.726 0.970 -2.568 1.00 0.00 C ATOM 431 CD2 LEU A 30 7.191 0.909 -2.927 1.00 0.00 C ATOM 0 H LEU A 30 6.869 -2.117 -0.807 1.00 0.00 H new ATOM 0 HA LEU A 30 8.385 0.344 -0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.424 -0.221 -0.199 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.178 1.355 -0.338 1.00 0.00 H new ATOM 0 HG LEU A 30 5.961 -0.757 -2.486 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.599 0.933 -3.650 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.893 0.458 -2.087 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.751 2.009 -2.241 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.003 0.871 -4.000 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.308 1.947 -2.616 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.102 0.356 -2.699 1.00 0.00 H new ATOM 443 N ARG A 31 7.442 0.910 1.936 1.00 0.00 N ATOM 444 CA ARG A 31 7.451 1.047 3.367 1.00 0.00 C ATOM 445 C ARG A 31 6.225 0.372 3.964 1.00 0.00 C ATOM 446 O ARG A 31 6.336 -0.529 4.788 1.00 0.00 O ATOM 447 CB ARG A 31 7.507 2.526 3.763 1.00 0.00 C ATOM 448 CG ARG A 31 7.488 2.778 5.261 1.00 0.00 C ATOM 449 CD ARG A 31 7.582 4.258 5.559 1.00 0.00 C ATOM 450 NE ARG A 31 7.554 4.539 6.997 1.00 0.00 N ATOM 451 CZ ARG A 31 8.485 5.251 7.655 1.00 0.00 C ATOM 452 NH1 ARG A 31 9.616 5.606 7.050 1.00 0.00 N ATOM 453 NH2 ARG A 31 8.308 5.557 8.933 1.00 0.00 N ATOM 0 H ARG A 31 7.319 1.786 1.429 1.00 0.00 H new ATOM 0 HA ARG A 31 8.341 0.558 3.763 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.412 2.967 3.345 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.661 3.043 3.310 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.571 2.374 5.691 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.319 2.254 5.733 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.503 4.655 5.132 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.756 4.777 5.073 1.00 0.00 H new ATOM 0 HE ARG A 31 6.772 4.168 7.537 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.781 5.338 6.080 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.317 6.146 7.556 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.464 5.252 9.418 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.016 6.097 9.431 1.00 0.00 H new ATOM 467 N SER A 32 5.059 0.792 3.532 1.00 0.00 N ATOM 468 CA SER A 32 3.808 0.265 4.034 1.00 0.00 C ATOM 469 C SER A 32 2.700 0.569 3.045 1.00 0.00 C ATOM 470 O SER A 32 2.899 1.360 2.108 1.00 0.00 O ATOM 471 CB SER A 32 3.473 0.892 5.402 1.00 0.00 C ATOM 472 OG SER A 32 4.478 0.594 6.368 1.00 0.00 O ATOM 0 H SER A 32 4.949 1.513 2.819 1.00 0.00 H new ATOM 0 HA SER A 32 3.901 -0.814 4.158 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.377 1.973 5.296 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.510 0.519 5.749 1.00 0.00 H new ATOM 0 HG SER A 32 5.078 -0.095 6.014 1.00 0.00 H new ATOM 478 N GLY A 33 1.563 -0.044 3.240 1.00 0.00 N ATOM 479 CA GLY A 33 0.425 0.212 2.399 1.00 0.00 C ATOM 480 C GLY A 33 -0.692 0.721 3.241 1.00 0.00 C ATOM 481 O GLY A 33 -1.019 0.110 4.262 1.00 0.00 O ATOM 0 H GLY A 33 1.400 -0.728 3.979 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.681 0.942 1.631 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.124 -0.700 1.884 1.00 0.00 H new ATOM 485 N ARG A 34 -1.242 1.843 2.892 1.00 0.00 N ATOM 486 CA ARG A 34 -2.259 2.448 3.704 1.00 0.00 C ATOM 487 C ARG A 34 -3.580 2.483 2.977 1.00 0.00 C ATOM 488 O ARG A 34 -3.655 2.738 1.764 1.00 0.00 O ATOM 489 CB ARG A 34 -1.843 3.855 4.156 1.00 0.00 C ATOM 490 CG ARG A 34 -0.559 3.932 5.006 1.00 0.00 C ATOM 491 CD ARG A 34 -0.706 3.314 6.409 1.00 0.00 C ATOM 492 NE ARG A 34 -0.908 1.853 6.403 1.00 0.00 N ATOM 493 CZ ARG A 34 -1.181 1.101 7.475 1.00 0.00 C ATOM 494 NH1 ARG A 34 -1.369 1.655 8.661 1.00 0.00 N ATOM 495 NH2 ARG A 34 -1.288 -0.209 7.345 1.00 0.00 N ATOM 0 H ARG A 34 -1.004 2.362 2.047 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.382 1.834 4.596 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.708 4.476 3.270 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.662 4.290 4.729 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.247 3.423 4.477 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.264 4.976 5.108 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.186 3.545 6.992 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.548 3.785 6.916 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.833 1.375 5.505 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.307 2.668 8.767 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.577 1.070 9.470 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.163 -0.643 6.430 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.496 -0.787 8.159 1.00 0.00 H new ATOM 509 N CYS A 35 -4.606 2.234 3.706 1.00 0.00 N ATOM 510 CA CYS A 35 -5.920 2.203 3.171 1.00 0.00 C ATOM 511 C CYS A 35 -6.602 3.501 3.483 1.00 0.00 C ATOM 512 O CYS A 35 -6.796 3.853 4.648 1.00 0.00 O ATOM 513 CB CYS A 35 -6.683 1.036 3.767 1.00 0.00 C ATOM 514 SG CYS A 35 -5.808 -0.546 3.581 1.00 0.00 S ATOM 0 H CYS A 35 -4.557 2.043 4.707 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.884 2.072 2.089 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.860 1.226 4.826 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.660 0.964 3.289 1.00 0.00 H new ATOM 519 N ARG A 36 -6.914 4.229 2.453 1.00 0.00 N ATOM 520 CA ARG A 36 -7.585 5.491 2.584 1.00 0.00 C ATOM 521 C ARG A 36 -9.048 5.313 2.932 1.00 0.00 C ATOM 522 O ARG A 36 -9.595 4.207 2.850 1.00 0.00 O ATOM 523 CB ARG A 36 -7.477 6.263 1.281 1.00 0.00 C ATOM 524 CG ARG A 36 -6.182 7.021 1.088 1.00 0.00 C ATOM 525 CD ARG A 36 -6.120 8.201 2.020 1.00 0.00 C ATOM 526 NE ARG A 36 -7.328 9.034 1.900 1.00 0.00 N ATOM 527 CZ ARG A 36 -7.770 9.865 2.839 1.00 0.00 C ATOM 528 NH1 ARG A 36 -7.039 10.100 3.918 1.00 0.00 N ATOM 529 NH2 ARG A 36 -8.929 10.477 2.678 1.00 0.00 N ATOM 0 H ARG A 36 -6.709 3.963 1.490 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.104 6.040 3.393 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.598 5.565 0.452 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.305 6.970 1.226 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.335 6.360 1.272 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.103 7.361 0.055 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.015 7.852 3.047 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.237 8.800 1.795 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.864 8.969 1.035 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.134 9.643 4.030 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.381 10.738 4.637 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.481 10.311 1.836 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.273 11.115 3.395 1.00 0.00 H new ATOM 543 N ASP A 37 -9.689 6.415 3.280 1.00 0.00 N ATOM 544 CA ASP A 37 -11.146 6.447 3.511 1.00 0.00 C ATOM 545 C ASP A 37 -11.869 6.380 2.194 1.00 0.00 C ATOM 546 O ASP A 37 -13.077 6.224 2.124 1.00 0.00 O ATOM 547 CB ASP A 37 -11.582 7.685 4.295 1.00 0.00 C ATOM 548 CG ASP A 37 -11.208 7.619 5.746 1.00 0.00 C ATOM 549 OD1 ASP A 37 -10.146 8.116 6.118 1.00 0.00 O ATOM 550 OD2 ASP A 37 -11.990 7.052 6.549 1.00 0.00 O ATOM 0 H ASP A 37 -9.229 7.315 3.413 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.405 5.579 4.117 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -11.129 8.570 3.848 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -12.662 7.802 4.208 1.00 0.00 H new ATOM 555 N ASP A 38 -11.089 6.506 1.145 1.00 0.00 N ATOM 556 CA ASP A 38 -11.538 6.355 -0.229 1.00 0.00 C ATOM 557 C ASP A 38 -11.546 4.872 -0.556 1.00 0.00 C ATOM 558 O ASP A 38 -11.973 4.454 -1.621 1.00 0.00 O ATOM 559 CB ASP A 38 -10.553 7.054 -1.175 1.00 0.00 C ATOM 560 CG ASP A 38 -10.250 8.472 -0.773 1.00 0.00 C ATOM 561 OD1 ASP A 38 -9.255 8.693 -0.036 1.00 0.00 O ATOM 562 OD2 ASP A 38 -10.987 9.395 -1.169 1.00 0.00 O ATOM 0 H ASP A 38 -10.095 6.723 1.221 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.529 6.792 -0.348 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.624 6.485 -1.206 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -10.963 7.049 -2.185 1.00 0.00 H new ATOM 567 N PHE A 39 -10.997 4.093 0.380 1.00 0.00 N ATOM 568 CA PHE A 39 -10.876 2.634 0.329 1.00 0.00 C ATOM 569 C PHE A 39 -9.896 2.141 -0.721 1.00 0.00 C ATOM 570 O PHE A 39 -9.713 0.948 -0.893 1.00 0.00 O ATOM 571 CB PHE A 39 -12.240 1.924 0.259 1.00 0.00 C ATOM 572 CG PHE A 39 -13.067 2.141 1.497 1.00 0.00 C ATOM 573 CD1 PHE A 39 -14.077 3.086 1.520 1.00 0.00 C ATOM 574 CD2 PHE A 39 -12.813 1.414 2.649 1.00 0.00 C ATOM 575 CE1 PHE A 39 -14.819 3.304 2.665 1.00 0.00 C ATOM 576 CE2 PHE A 39 -13.553 1.623 3.795 1.00 0.00 C ATOM 577 CZ PHE A 39 -14.557 2.573 3.804 1.00 0.00 C ATOM 0 H PHE A 39 -10.605 4.483 1.237 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.436 2.348 1.284 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.790 2.286 -0.610 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.083 0.855 0.114 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -14.288 3.661 0.631 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -12.026 0.674 2.650 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -15.603 4.046 2.668 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -13.348 1.045 4.684 1.00 0.00 H new ATOM 0 HZ PHE A 39 -15.135 2.742 4.701 1.00 0.00 H new ATOM 587 N ARG A 40 -9.235 3.054 -1.380 1.00 0.00 N ATOM 588 CA ARG A 40 -8.228 2.700 -2.347 1.00 0.00 C ATOM 589 C ARG A 40 -6.874 2.676 -1.617 1.00 0.00 C ATOM 590 O ARG A 40 -6.726 3.321 -0.557 1.00 0.00 O ATOM 591 CB ARG A 40 -8.217 3.714 -3.503 1.00 0.00 C ATOM 592 CG ARG A 40 -7.441 3.264 -4.727 1.00 0.00 C ATOM 593 CD ARG A 40 -8.126 2.098 -5.420 1.00 0.00 C ATOM 594 NE ARG A 40 -7.357 1.618 -6.559 1.00 0.00 N ATOM 595 CZ ARG A 40 -7.810 0.777 -7.497 1.00 0.00 C ATOM 596 NH1 ARG A 40 -9.082 0.380 -7.490 1.00 0.00 N ATOM 597 NH2 ARG A 40 -6.990 0.343 -8.451 1.00 0.00 N ATOM 0 H ARG A 40 -9.377 4.057 -1.264 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.435 1.722 -2.781 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -9.246 3.922 -3.797 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.792 4.651 -3.143 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.343 4.096 -5.424 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.432 2.973 -4.434 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.267 1.285 -4.708 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -9.117 2.405 -5.754 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.396 1.949 -6.650 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.717 0.717 -6.767 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.420 -0.261 -8.208 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.018 0.651 -8.467 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.334 -0.298 -9.166 1.00 0.00 H new ATOM 611 N CYS A 41 -5.921 1.951 -2.146 1.00 0.00 N ATOM 612 CA CYS A 41 -4.630 1.801 -1.503 1.00 0.00 C ATOM 613 C CYS A 41 -3.601 2.820 -1.930 1.00 0.00 C ATOM 614 O CYS A 41 -3.214 2.895 -3.103 1.00 0.00 O ATOM 615 CB CYS A 41 -4.083 0.397 -1.683 1.00 0.00 C ATOM 616 SG CYS A 41 -4.885 -0.834 -0.636 1.00 0.00 S ATOM 0 H CYS A 41 -6.012 1.449 -3.029 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.820 1.985 -0.446 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.197 0.103 -2.726 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.014 0.403 -1.468 1.00 0.00 H new ATOM 621 N TRP A 42 -3.163 3.582 -0.967 1.00 0.00 N ATOM 622 CA TRP A 42 -2.097 4.525 -1.119 1.00 0.00 C ATOM 623 C TRP A 42 -0.937 4.000 -0.321 1.00 0.00 C ATOM 624 O TRP A 42 -1.001 3.906 0.905 1.00 0.00 O ATOM 625 CB TRP A 42 -2.500 5.906 -0.613 1.00 0.00 C ATOM 626 CG TRP A 42 -2.840 6.897 -1.691 1.00 0.00 C ATOM 627 CD1 TRP A 42 -1.965 7.734 -2.322 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.131 7.179 -2.254 1.00 0.00 C ATOM 629 NE1 TRP A 42 -2.632 8.529 -3.213 1.00 0.00 N ATOM 630 CE2 TRP A 42 -3.955 8.206 -3.199 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.415 6.668 -2.054 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.009 8.734 -3.932 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.463 7.193 -2.786 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.253 8.217 -3.712 1.00 0.00 C ATOM 0 H TRP A 42 -3.553 3.561 -0.025 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.839 4.637 -2.172 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.361 5.799 0.047 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.685 6.309 -0.012 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.900 7.764 -2.143 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.206 9.250 -3.796 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.586 5.876 -1.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -4.851 9.525 -4.650 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.460 6.805 -2.640 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.093 8.608 -4.266 1.00 0.00 H new ATOM 645 N CYS A 43 0.083 3.626 -0.984 1.00 0.00 N ATOM 646 CA CYS A 43 1.186 3.013 -0.335 1.00 0.00 C ATOM 647 C CYS A 43 2.371 3.946 -0.292 1.00 0.00 C ATOM 648 O CYS A 43 2.707 4.609 -1.287 1.00 0.00 O ATOM 649 CB CYS A 43 1.505 1.682 -1.006 1.00 0.00 C ATOM 650 SG CYS A 43 0.093 0.518 -0.951 1.00 0.00 S ATOM 0 H CYS A 43 0.185 3.733 -1.993 1.00 0.00 H new ATOM 0 HA CYS A 43 0.927 2.802 0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.786 1.859 -2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.366 1.228 -0.516 1.00 0.00 H new ATOM 655 N THR A 44 2.973 4.024 0.859 1.00 0.00 N ATOM 656 CA THR A 44 4.082 4.879 1.089 1.00 0.00 C ATOM 657 C THR A 44 5.343 4.211 0.526 1.00 0.00 C ATOM 658 O THR A 44 5.739 3.115 0.964 1.00 0.00 O ATOM 659 CB THR A 44 4.230 5.111 2.599 1.00 0.00 C ATOM 660 OG1 THR A 44 2.925 5.411 3.169 1.00 0.00 O ATOM 661 CG2 THR A 44 5.171 6.271 2.871 1.00 0.00 C ATOM 0 H THR A 44 2.695 3.480 1.676 1.00 0.00 H new ATOM 0 HA THR A 44 3.934 5.840 0.596 1.00 0.00 H new ATOM 0 HB THR A 44 4.641 4.210 3.054 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.551 6.203 2.730 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.263 6.420 3.947 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.152 6.050 2.450 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.774 7.177 2.412 1.00 0.00 H new ATOM 669 N LYS A 45 5.939 4.856 -0.433 1.00 0.00 N ATOM 670 CA LYS A 45 7.067 4.339 -1.148 1.00 0.00 C ATOM 671 C LYS A 45 8.326 5.120 -0.786 1.00 0.00 C ATOM 672 O LYS A 45 8.251 6.239 -0.257 1.00 0.00 O ATOM 673 CB LYS A 45 6.787 4.388 -2.666 1.00 0.00 C ATOM 674 CG LYS A 45 6.532 5.781 -3.221 1.00 0.00 C ATOM 675 CD LYS A 45 6.107 5.804 -4.705 1.00 0.00 C ATOM 676 CE LYS A 45 7.184 5.318 -5.699 1.00 0.00 C ATOM 677 NZ LYS A 45 7.371 3.845 -5.715 1.00 0.00 N ATOM 0 H LYS A 45 5.646 5.781 -0.747 1.00 0.00 H new ATOM 0 HA LYS A 45 7.232 3.299 -0.865 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.636 3.952 -3.192 1.00 0.00 H new ATOM 0 HB3 LYS A 45 5.922 3.762 -2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.756 6.261 -2.625 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.437 6.377 -3.105 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.219 5.183 -4.823 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.822 6.822 -4.970 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.915 5.651 -6.702 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.134 5.792 -5.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.293 3.607 -5.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.613 3.393 -5.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.338 3.502 -6.696 1.00 0.00 H new ATOM 691 N ASN A 46 9.457 4.534 -1.058 1.00 0.00 N ATOM 692 CA ASN A 46 10.740 5.130 -0.741 1.00 0.00 C ATOM 693 C ASN A 46 11.323 5.766 -1.978 1.00 0.00 C ATOM 694 O ASN A 46 11.520 5.101 -3.002 1.00 0.00 O ATOM 695 CB ASN A 46 11.710 4.072 -0.208 1.00 0.00 C ATOM 696 CG ASN A 46 11.251 3.422 1.083 1.00 0.00 C ATOM 697 OD1 ASN A 46 10.613 4.049 1.936 1.00 0.00 O ATOM 698 ND2 ASN A 46 11.534 2.161 1.223 1.00 0.00 N ATOM 0 H ASN A 46 9.524 3.622 -1.509 1.00 0.00 H new ATOM 0 HA ASN A 46 10.590 5.888 0.028 1.00 0.00 H new ATOM 0 HB2 ASN A 46 11.845 3.300 -0.966 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.684 4.533 -0.046 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.228 1.659 2.056 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.063 1.674 0.499 1.00 0.00 H new ATOM 705 N CYS A 47 11.581 7.018 -1.900 1.00 0.00 N ATOM 706 CA CYS A 47 12.140 7.755 -2.981 1.00 0.00 C ATOM 707 C CYS A 47 13.377 8.506 -2.516 1.00 0.00 C ATOM 708 O CYS A 47 13.261 9.518 -1.812 1.00 0.00 O ATOM 709 CB CYS A 47 11.079 8.658 -3.639 1.00 0.00 C ATOM 710 SG CYS A 47 9.963 9.530 -2.474 1.00 0.00 S ATOM 711 OXT CYS A 47 14.496 8.049 -2.815 1.00 0.00 O ATOM 0 H CYS A 47 11.407 7.577 -1.065 1.00 0.00 H new ATOM 0 HA CYS A 47 12.467 7.068 -3.762 1.00 0.00 H new ATOM 0 HB2 CYS A 47 11.588 9.400 -4.254 1.00 0.00 H new ATOM 0 HB3 CYS A 47 10.473 8.049 -4.310 1.00 0.00 H new