USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 350 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.0342 K(o=-0.034,f=-1.8!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -122:sc= -0.998 (180deg=-2.49!) USER MOD Single : A 24 LYS NZ :NH3+ -174:sc= -0.702 (180deg=-0.747) USER MOD Single : A 25 ASN : amide:sc= -0.189 X(o=-0.19,f=-0.0036) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.303 USER MOD Single : A 31 ASN : amide:sc= -0.082 K(o=-0.082,f=-3!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00117 USER MOD Single : A 37 LYS NZ :NH3+ -136:sc= -2.42 (180deg=-4.91!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 165:sc= 0 USER MOD Single : A 43 SER OG : rot -78:sc= 0.423 USER MOD Single : A 47 THR OG1 : rot 171:sc= -0.231 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N CYS A 4 -3.569 12.469 -1.570 1.00 0.00 N ATOM 53 CA CYS A 4 -2.473 11.585 -1.081 1.00 0.00 C ATOM 54 C CYS A 4 -1.135 11.879 -1.775 1.00 0.00 C ATOM 55 O CYS A 4 -1.037 12.777 -2.590 1.00 0.00 O ATOM 56 CB CYS A 4 -2.890 10.142 -1.335 1.00 0.00 C ATOM 57 SG CYS A 4 -4.340 9.508 -0.461 1.00 0.00 S ATOM 0 HA CYS A 4 -2.318 11.768 -0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.070 10.030 -2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.044 9.502 -1.086 1.00 0.00 H new ATOM 62 N THR A 5 -0.143 11.101 -1.419 1.00 0.00 N ATOM 63 CA THR A 5 1.218 11.246 -1.993 1.00 0.00 C ATOM 64 C THR A 5 1.239 10.759 -3.440 1.00 0.00 C ATOM 65 O THR A 5 1.856 11.384 -4.281 1.00 0.00 O ATOM 66 CB THR A 5 2.165 10.424 -1.114 1.00 0.00 C ATOM 67 OG1 THR A 5 2.015 10.962 0.194 1.00 0.00 O ATOM 68 CG2 THR A 5 3.611 10.700 -1.466 1.00 0.00 C ATOM 0 H THR A 5 -0.230 10.351 -0.733 1.00 0.00 H new ATOM 0 HA THR A 5 1.530 12.290 -2.007 1.00 0.00 H new ATOM 0 HB THR A 5 1.941 9.363 -1.223 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.597 10.477 0.816 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.261 10.103 -0.827 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.788 10.438 -2.509 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.826 11.758 -1.316 1.00 0.00 H new ATOM 76 N LEU A 6 0.558 9.660 -3.664 1.00 0.00 N ATOM 77 CA LEU A 6 0.442 9.012 -5.011 1.00 0.00 C ATOM 78 C LEU A 6 1.740 8.308 -5.447 1.00 0.00 C ATOM 79 O LEU A 6 1.688 7.307 -6.137 1.00 0.00 O ATOM 80 CB LEU A 6 0.055 10.083 -6.072 1.00 0.00 C ATOM 81 CG LEU A 6 -1.099 11.004 -5.555 1.00 0.00 C ATOM 82 CD1 LEU A 6 -1.438 12.043 -6.643 1.00 0.00 C ATOM 83 CD2 LEU A 6 -2.369 10.180 -5.233 1.00 0.00 C ATOM 0 H LEU A 6 0.053 9.162 -2.930 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.332 8.248 -4.934 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.927 10.690 -6.314 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.255 9.590 -6.993 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.765 11.497 -4.642 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.242 12.689 -6.291 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.556 12.646 -6.858 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.757 11.529 -7.550 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.154 10.846 -4.876 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.709 9.669 -6.134 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.140 9.444 -4.462 1.00 0.00 H new ATOM 95 N ASN A 7 2.862 8.847 -5.037 1.00 0.00 N ATOM 96 CA ASN A 7 4.187 8.281 -5.376 1.00 0.00 C ATOM 97 C ASN A 7 4.378 6.874 -4.798 1.00 0.00 C ATOM 98 O ASN A 7 3.515 6.344 -4.124 1.00 0.00 O ATOM 99 CB ASN A 7 5.279 9.223 -4.832 1.00 0.00 C ATOM 100 CG ASN A 7 5.090 10.623 -5.430 1.00 0.00 C ATOM 101 OD1 ASN A 7 4.636 11.538 -4.772 1.00 0.00 O ATOM 102 ND2 ASN A 7 5.428 10.829 -6.673 1.00 0.00 N ATOM 0 H ASN A 7 2.905 9.687 -4.460 1.00 0.00 H new ATOM 0 HA ASN A 7 4.257 8.195 -6.460 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.225 9.270 -3.744 1.00 0.00 H new ATOM 0 HB3 ASN A 7 6.266 8.838 -5.086 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.311 11.754 -7.087 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.810 10.065 -7.231 1.00 0.00 H new ATOM 109 N CYS A 8 5.525 6.315 -5.088 1.00 0.00 N ATOM 110 CA CYS A 8 5.846 4.948 -4.592 1.00 0.00 C ATOM 111 C CYS A 8 6.207 5.011 -3.109 1.00 0.00 C ATOM 112 O CYS A 8 7.074 5.761 -2.703 1.00 0.00 O ATOM 113 CB CYS A 8 7.031 4.369 -5.388 1.00 0.00 C ATOM 114 SG CYS A 8 7.499 5.155 -6.952 1.00 0.00 S ATOM 0 H CYS A 8 6.255 6.751 -5.650 1.00 0.00 H new ATOM 0 HA CYS A 8 4.976 4.305 -4.725 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.905 4.384 -4.737 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.808 3.323 -5.598 1.00 0.00 H new ATOM 119 N ASP A 9 5.509 4.208 -2.354 1.00 0.00 N ATOM 120 CA ASP A 9 5.731 4.141 -0.882 1.00 0.00 C ATOM 121 C ASP A 9 6.704 2.979 -0.599 1.00 0.00 C ATOM 122 O ASP A 9 6.431 1.869 -1.013 1.00 0.00 O ATOM 123 CB ASP A 9 4.372 3.915 -0.218 1.00 0.00 C ATOM 124 CG ASP A 9 4.539 3.714 1.294 1.00 0.00 C ATOM 125 OD1 ASP A 9 4.807 2.581 1.655 1.00 0.00 O ATOM 126 OD2 ASP A 9 4.394 4.699 1.999 1.00 0.00 O ATOM 0 H ASP A 9 4.781 3.584 -2.702 1.00 0.00 H new ATOM 0 HA ASP A 9 6.166 5.058 -0.486 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.722 4.769 -0.408 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.888 3.042 -0.656 1.00 0.00 H new ATOM 131 N PRO A 10 7.793 3.246 0.091 1.00 0.00 N ATOM 132 CA PRO A 10 8.940 2.293 0.193 1.00 0.00 C ATOM 133 C PRO A 10 8.501 0.929 0.722 1.00 0.00 C ATOM 134 O PRO A 10 9.015 -0.098 0.324 1.00 0.00 O ATOM 135 CB PRO A 10 9.966 2.965 1.111 1.00 0.00 C ATOM 136 CG PRO A 10 9.313 4.243 1.664 1.00 0.00 C ATOM 137 CD PRO A 10 8.033 4.506 0.859 1.00 0.00 C ATOM 0 HA PRO A 10 9.370 2.088 -0.787 1.00 0.00 H new ATOM 0 HB2 PRO A 10 10.252 2.297 1.923 1.00 0.00 H new ATOM 0 HB3 PRO A 10 10.876 3.205 0.561 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.080 4.125 2.722 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.997 5.088 1.580 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.194 4.734 1.516 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.155 5.358 0.191 1.00 0.00 H new ATOM 145 N ARG A 11 7.549 0.985 1.611 1.00 0.00 N ATOM 146 CA ARG A 11 6.991 -0.226 2.237 1.00 0.00 C ATOM 147 C ARG A 11 6.086 -0.967 1.239 1.00 0.00 C ATOM 148 O ARG A 11 6.040 -2.178 1.248 1.00 0.00 O ATOM 149 CB ARG A 11 6.219 0.249 3.481 1.00 0.00 C ATOM 150 CG ARG A 11 5.744 -0.895 4.373 1.00 0.00 C ATOM 151 CD ARG A 11 6.938 -1.668 4.928 1.00 0.00 C ATOM 152 NE ARG A 11 7.439 -2.608 3.881 1.00 0.00 N ATOM 153 CZ ARG A 11 8.213 -3.625 4.172 1.00 0.00 C ATOM 154 NH1 ARG A 11 8.574 -3.858 5.406 1.00 0.00 N ATOM 155 NH2 ARG A 11 8.611 -4.389 3.196 1.00 0.00 N ATOM 0 H ARG A 11 7.127 1.855 1.934 1.00 0.00 H new ATOM 0 HA ARG A 11 7.767 -0.934 2.527 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.857 0.913 4.064 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.356 0.834 3.163 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.145 -0.500 5.194 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.101 -1.566 3.803 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.728 -0.978 5.224 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.646 -2.220 5.821 1.00 0.00 H new ATOM 0 HE ARG A 11 7.170 -2.454 2.909 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.253 -3.245 6.156 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.177 -4.653 5.620 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.320 -4.188 2.239 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.214 -5.189 3.388 1.00 0.00 H new ATOM 169 N ILE A 12 5.398 -0.229 0.401 1.00 0.00 N ATOM 170 CA ILE A 12 4.489 -0.872 -0.601 1.00 0.00 C ATOM 171 C ILE A 12 5.220 -1.281 -1.881 1.00 0.00 C ATOM 172 O ILE A 12 6.182 -0.662 -2.292 1.00 0.00 O ATOM 173 CB ILE A 12 3.345 0.116 -0.928 1.00 0.00 C ATOM 174 CG1 ILE A 12 2.543 0.277 0.386 1.00 0.00 C ATOM 175 CG2 ILE A 12 2.420 -0.459 -2.049 1.00 0.00 C ATOM 176 CD1 ILE A 12 1.420 1.272 0.221 1.00 0.00 C ATOM 0 H ILE A 12 5.426 0.790 0.367 1.00 0.00 H new ATOM 0 HA ILE A 12 4.093 -1.790 -0.166 1.00 0.00 H new ATOM 0 HB ILE A 12 3.735 1.067 -1.290 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.136 -0.688 0.687 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.209 0.605 1.184 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.622 0.252 -2.263 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.006 -0.630 -2.952 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.986 -1.401 -1.715 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.875 1.364 1.160 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.832 2.242 -0.056 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.742 0.929 -0.560 1.00 0.00 H new ATOM 188 N ALA A 13 4.701 -2.336 -2.454 1.00 0.00 N ATOM 189 CA ALA A 13 5.244 -2.917 -3.715 1.00 0.00 C ATOM 190 C ALA A 13 4.138 -2.825 -4.762 1.00 0.00 C ATOM 191 O ALA A 13 4.291 -2.186 -5.785 1.00 0.00 O ATOM 192 CB ALA A 13 5.621 -4.375 -3.471 1.00 0.00 C ATOM 0 H ALA A 13 3.893 -2.836 -2.083 1.00 0.00 H new ATOM 0 HA ALA A 13 6.133 -2.383 -4.052 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.019 -4.806 -4.389 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.377 -4.429 -2.687 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.737 -4.933 -3.162 1.00 0.00 H new ATOM 198 N TYR A 14 3.044 -3.474 -4.454 1.00 0.00 N ATOM 199 CA TYR A 14 1.873 -3.477 -5.382 1.00 0.00 C ATOM 200 C TYR A 14 0.598 -3.774 -4.598 1.00 0.00 C ATOM 201 O TYR A 14 0.630 -3.839 -3.385 1.00 0.00 O ATOM 202 CB TYR A 14 2.106 -4.551 -6.485 1.00 0.00 C ATOM 203 CG TYR A 14 2.347 -5.958 -5.923 1.00 0.00 C ATOM 204 CD1 TYR A 14 3.590 -6.323 -5.446 1.00 0.00 C ATOM 205 CD2 TYR A 14 1.324 -6.881 -5.892 1.00 0.00 C ATOM 206 CE1 TYR A 14 3.807 -7.588 -4.944 1.00 0.00 C ATOM 207 CE2 TYR A 14 1.540 -8.146 -5.390 1.00 0.00 C ATOM 208 CZ TYR A 14 2.781 -8.509 -4.912 1.00 0.00 C ATOM 209 OH TYR A 14 2.991 -9.777 -4.411 1.00 0.00 O ATOM 0 H TYR A 14 2.911 -4.005 -3.594 1.00 0.00 H new ATOM 0 HA TYR A 14 1.765 -2.500 -5.854 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.240 -4.575 -7.147 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.963 -4.258 -7.092 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.401 -5.610 -5.466 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.347 -6.611 -6.264 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.785 -7.859 -4.574 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.730 -8.860 -5.371 1.00 0.00 H new ATOM 0 HH TYR A 14 2.159 -10.292 -4.465 1.00 0.00 H new ATOM 219 N GLY A 15 -0.484 -3.943 -5.315 1.00 0.00 N ATOM 220 CA GLY A 15 -1.786 -4.239 -4.651 1.00 0.00 C ATOM 221 C GLY A 15 -2.704 -5.074 -5.537 1.00 0.00 C ATOM 222 O GLY A 15 -2.358 -5.404 -6.653 1.00 0.00 O ATOM 0 H GLY A 15 -0.520 -3.888 -6.333 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.604 -4.770 -3.716 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.283 -3.303 -4.395 1.00 0.00 H new ATOM 226 N VAL A 16 -3.853 -5.388 -4.992 1.00 0.00 N ATOM 227 CA VAL A 16 -4.863 -6.207 -5.743 1.00 0.00 C ATOM 228 C VAL A 16 -6.282 -5.801 -5.325 1.00 0.00 C ATOM 229 O VAL A 16 -6.487 -5.341 -4.222 1.00 0.00 O ATOM 230 CB VAL A 16 -4.637 -7.714 -5.426 1.00 0.00 C ATOM 231 CG1 VAL A 16 -5.822 -8.603 -5.893 1.00 0.00 C ATOM 232 CG2 VAL A 16 -3.354 -8.214 -6.089 1.00 0.00 C ATOM 0 H VAL A 16 -4.139 -5.112 -4.053 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.746 -6.034 -6.813 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.558 -7.793 -4.342 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.614 -9.645 -5.648 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.735 -8.287 -5.388 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.950 -8.502 -6.971 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.212 -9.269 -5.857 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.429 -8.087 -7.169 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.505 -7.643 -5.715 1.00 0.00 H new ATOM 242 N CYS A 17 -7.217 -5.987 -6.222 1.00 0.00 N ATOM 243 CA CYS A 17 -8.646 -5.640 -5.935 1.00 0.00 C ATOM 244 C CYS A 17 -9.515 -6.631 -6.754 1.00 0.00 C ATOM 245 O CYS A 17 -8.974 -7.353 -7.571 1.00 0.00 O ATOM 246 CB CYS A 17 -8.909 -4.172 -6.362 1.00 0.00 C ATOM 247 SG CYS A 17 -9.829 -3.171 -5.167 1.00 0.00 S ATOM 0 H CYS A 17 -7.051 -6.369 -7.153 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.885 -5.721 -4.875 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.951 -3.690 -6.554 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.457 -4.178 -7.304 1.00 0.00 H new ATOM 252 N PRO A 18 -10.816 -6.660 -6.538 1.00 0.00 N ATOM 253 CA PRO A 18 -11.724 -7.654 -7.195 1.00 0.00 C ATOM 254 C PRO A 18 -11.624 -7.645 -8.731 1.00 0.00 C ATOM 255 O PRO A 18 -11.052 -6.744 -9.313 1.00 0.00 O ATOM 256 CB PRO A 18 -13.136 -7.308 -6.711 1.00 0.00 C ATOM 257 CG PRO A 18 -12.983 -6.296 -5.565 1.00 0.00 C ATOM 258 CD PRO A 18 -11.558 -5.731 -5.632 1.00 0.00 C ATOM 0 HA PRO A 18 -11.440 -8.669 -6.919 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -13.729 -6.885 -7.522 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.656 -8.203 -6.369 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.717 -5.496 -5.660 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.159 -6.777 -4.603 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -11.555 -4.713 -6.022 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.101 -5.695 -4.643 1.00 0.00 H new ATOM 266 N ARG A 19 -12.194 -8.663 -9.332 1.00 0.00 N ATOM 267 CA ARG A 19 -12.192 -8.818 -10.825 1.00 0.00 C ATOM 268 C ARG A 19 -10.747 -8.816 -11.370 1.00 0.00 C ATOM 269 O ARG A 19 -10.472 -8.343 -12.457 1.00 0.00 O ATOM 270 CB ARG A 19 -13.037 -7.648 -11.447 1.00 0.00 C ATOM 271 CG ARG A 19 -14.508 -8.085 -11.661 1.00 0.00 C ATOM 272 CD ARG A 19 -14.609 -9.144 -12.787 1.00 0.00 C ATOM 273 NE ARG A 19 -16.052 -9.497 -12.981 1.00 0.00 N ATOM 274 CZ ARG A 19 -16.866 -8.736 -13.672 1.00 0.00 C ATOM 275 NH1 ARG A 19 -16.442 -7.629 -14.223 1.00 0.00 N ATOM 276 NH2 ARG A 19 -18.107 -9.120 -13.793 1.00 0.00 N ATOM 0 H ARG A 19 -12.674 -9.414 -8.836 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.638 -9.773 -11.102 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -13.003 -6.779 -10.789 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -12.601 -7.345 -12.399 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -14.909 -8.494 -10.734 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -15.116 -7.217 -11.916 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -14.187 -8.753 -13.713 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -14.034 -10.032 -12.524 1.00 0.00 H new ATOM 0 HE ARG A 19 -16.412 -10.355 -12.563 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -15.467 -7.348 -14.118 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -17.086 -7.046 -14.758 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -18.417 -9.988 -13.357 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -18.767 -8.552 -14.324 1.00 0.00 H new ATOM 290 N SER A 20 -9.868 -9.364 -10.564 1.00 0.00 N ATOM 291 CA SER A 20 -8.409 -9.467 -10.894 1.00 0.00 C ATOM 292 C SER A 20 -7.821 -8.110 -11.309 1.00 0.00 C ATOM 293 O SER A 20 -7.231 -7.949 -12.361 1.00 0.00 O ATOM 294 CB SER A 20 -8.234 -10.508 -12.032 1.00 0.00 C ATOM 295 OG SER A 20 -8.768 -11.707 -11.487 1.00 0.00 O ATOM 0 H SER A 20 -10.113 -9.759 -9.656 1.00 0.00 H new ATOM 0 HA SER A 20 -7.867 -9.787 -10.004 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.768 -10.207 -12.934 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.186 -10.627 -12.307 1.00 0.00 H new ATOM 0 HG SER A 20 -8.698 -12.427 -12.149 1.00 0.00 H new ATOM 301 N GLU A 21 -8.020 -7.170 -10.424 1.00 0.00 N ATOM 302 CA GLU A 21 -7.538 -5.785 -10.617 1.00 0.00 C ATOM 303 C GLU A 21 -6.070 -5.757 -10.174 1.00 0.00 C ATOM 304 O GLU A 21 -5.774 -5.976 -9.016 1.00 0.00 O ATOM 305 CB GLU A 21 -8.419 -4.854 -9.760 1.00 0.00 C ATOM 306 CG GLU A 21 -8.160 -3.353 -10.051 1.00 0.00 C ATOM 307 CD GLU A 21 -6.729 -2.929 -9.672 1.00 0.00 C ATOM 308 OE1 GLU A 21 -6.427 -3.012 -8.491 1.00 0.00 O ATOM 309 OE2 GLU A 21 -6.018 -2.546 -10.588 1.00 0.00 O ATOM 0 H GLU A 21 -8.516 -7.319 -9.545 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.602 -5.451 -11.653 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -9.469 -5.080 -9.946 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.232 -5.053 -8.705 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.328 -3.155 -11.110 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.876 -2.747 -9.496 1.00 0.00 H new ATOM 316 N GLU A 22 -5.211 -5.488 -11.126 1.00 0.00 N ATOM 317 CA GLU A 22 -3.730 -5.417 -10.890 1.00 0.00 C ATOM 318 C GLU A 22 -3.145 -6.808 -10.590 1.00 0.00 C ATOM 319 O GLU A 22 -3.450 -7.407 -9.577 1.00 0.00 O ATOM 320 CB GLU A 22 -3.431 -4.460 -9.693 1.00 0.00 C ATOM 321 CG GLU A 22 -2.243 -3.536 -10.013 1.00 0.00 C ATOM 322 CD GLU A 22 -2.088 -2.490 -8.889 1.00 0.00 C ATOM 323 OE1 GLU A 22 -1.863 -2.907 -7.764 1.00 0.00 O ATOM 324 OE2 GLU A 22 -2.203 -1.320 -9.219 1.00 0.00 O ATOM 0 H GLU A 22 -5.484 -5.308 -12.092 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.262 -5.035 -11.797 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.314 -3.860 -9.472 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.212 -5.045 -8.800 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.328 -4.121 -10.108 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.403 -3.037 -10.969 1.00 0.00 H new ATOM 331 N LYS A 23 -2.320 -7.277 -11.493 1.00 0.00 N ATOM 332 CA LYS A 23 -1.679 -8.613 -11.330 1.00 0.00 C ATOM 333 C LYS A 23 -0.621 -8.553 -10.212 1.00 0.00 C ATOM 334 O LYS A 23 -0.091 -7.498 -9.920 1.00 0.00 O ATOM 335 CB LYS A 23 -1.094 -9.001 -12.730 1.00 0.00 C ATOM 336 CG LYS A 23 0.437 -8.834 -12.868 1.00 0.00 C ATOM 337 CD LYS A 23 0.806 -9.197 -14.329 1.00 0.00 C ATOM 338 CE LYS A 23 2.315 -9.060 -14.570 1.00 0.00 C ATOM 339 NZ LYS A 23 2.755 -7.661 -14.324 1.00 0.00 N ATOM 0 H LYS A 23 -2.062 -6.782 -12.347 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.385 -9.383 -11.019 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.351 -10.039 -12.939 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.581 -8.392 -13.492 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.735 -7.811 -12.638 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.960 -9.483 -12.166 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.492 -10.219 -14.543 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.265 -8.547 -15.016 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.858 -9.739 -13.913 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.554 -9.348 -15.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.201 -7.281 -15.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.931 -7.077 -14.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.440 -7.645 -13.542 1.00 0.00 H new ATOM 353 N LYS A 24 -0.351 -9.694 -9.627 1.00 0.00 N ATOM 354 CA LYS A 24 0.650 -9.773 -8.517 1.00 0.00 C ATOM 355 C LYS A 24 2.035 -10.170 -9.045 1.00 0.00 C ATOM 356 O LYS A 24 2.614 -11.161 -8.642 1.00 0.00 O ATOM 357 CB LYS A 24 0.150 -10.813 -7.452 1.00 0.00 C ATOM 358 CG LYS A 24 -1.350 -10.631 -7.115 1.00 0.00 C ATOM 359 CD LYS A 24 -2.244 -11.505 -8.044 1.00 0.00 C ATOM 360 CE LYS A 24 -3.731 -11.333 -7.682 1.00 0.00 C ATOM 361 NZ LYS A 24 -3.982 -11.775 -6.281 1.00 0.00 N ATOM 0 H LYS A 24 -0.786 -10.583 -9.874 1.00 0.00 H new ATOM 0 HA LYS A 24 0.746 -8.790 -8.056 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.316 -11.823 -7.827 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.740 -10.710 -6.541 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.528 -10.902 -6.074 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.625 -9.582 -7.222 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.082 -11.223 -9.084 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.960 -12.553 -7.950 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.021 -10.289 -7.797 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.348 -11.913 -8.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.003 -11.749 -6.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.631 -12.746 -6.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.488 -11.140 -5.623 1.00 0.00 H new ATOM 375 N ASN A 25 2.522 -9.356 -9.947 1.00 0.00 N ATOM 376 CA ASN A 25 3.862 -9.593 -10.567 1.00 0.00 C ATOM 377 C ASN A 25 4.372 -8.282 -11.201 1.00 0.00 C ATOM 378 O ASN A 25 5.037 -8.279 -12.221 1.00 0.00 O ATOM 379 CB ASN A 25 3.715 -10.721 -11.634 1.00 0.00 C ATOM 380 CG ASN A 25 4.280 -12.032 -11.076 1.00 0.00 C ATOM 381 OD1 ASN A 25 5.477 -12.234 -11.020 1.00 0.00 O ATOM 382 ND2 ASN A 25 3.452 -12.948 -10.654 1.00 0.00 N ATOM 0 H ASN A 25 2.040 -8.523 -10.286 1.00 0.00 H new ATOM 0 HA ASN A 25 4.589 -9.907 -9.818 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.666 -10.849 -11.900 1.00 0.00 H new ATOM 0 HB3 ASN A 25 4.244 -10.444 -12.546 1.00 0.00 H new ATOM 0 HD21 ASN A 25 3.811 -13.827 -10.280 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.446 -12.785 -10.698 1.00 0.00 H new ATOM 389 N ASP A 26 4.033 -7.196 -10.552 1.00 0.00 N ATOM 390 CA ASP A 26 4.445 -5.839 -11.023 1.00 0.00 C ATOM 391 C ASP A 26 4.412 -4.886 -9.827 1.00 0.00 C ATOM 392 O ASP A 26 3.350 -4.546 -9.341 1.00 0.00 O ATOM 393 CB ASP A 26 3.465 -5.355 -12.128 1.00 0.00 C ATOM 394 CG ASP A 26 4.264 -4.966 -13.387 1.00 0.00 C ATOM 395 OD1 ASP A 26 4.843 -5.867 -13.973 1.00 0.00 O ATOM 396 OD2 ASP A 26 4.251 -3.784 -13.691 1.00 0.00 O ATOM 0 H ASP A 26 3.476 -7.194 -9.697 1.00 0.00 H new ATOM 0 HA ASP A 26 5.451 -5.868 -11.442 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.751 -6.143 -12.366 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.890 -4.501 -11.771 1.00 0.00 H new ATOM 401 N ARG A 27 5.581 -4.487 -9.392 1.00 0.00 N ATOM 402 CA ARG A 27 5.693 -3.559 -8.230 1.00 0.00 C ATOM 403 C ARG A 27 5.480 -2.119 -8.732 1.00 0.00 C ATOM 404 O ARG A 27 6.412 -1.392 -9.017 1.00 0.00 O ATOM 405 CB ARG A 27 7.105 -3.775 -7.588 1.00 0.00 C ATOM 406 CG ARG A 27 7.467 -2.648 -6.573 1.00 0.00 C ATOM 407 CD ARG A 27 8.675 -1.827 -7.058 1.00 0.00 C ATOM 408 NE ARG A 27 8.823 -0.661 -6.130 1.00 0.00 N ATOM 409 CZ ARG A 27 9.251 0.510 -6.535 1.00 0.00 C ATOM 410 NH1 ARG A 27 9.580 0.717 -7.783 1.00 0.00 N ATOM 411 NH2 ARG A 27 9.338 1.464 -5.650 1.00 0.00 N ATOM 0 H ARG A 27 6.472 -4.770 -9.799 1.00 0.00 H new ATOM 0 HA ARG A 27 4.938 -3.751 -7.467 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.128 -4.740 -7.081 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.859 -3.810 -8.375 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.609 -1.990 -6.435 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.690 -3.088 -5.601 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.579 -2.436 -7.057 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.522 -1.486 -8.082 1.00 0.00 H new ATOM 0 HE ARG A 27 8.582 -0.782 -5.146 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.506 -0.040 -8.462 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.911 1.636 -8.078 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.077 1.285 -4.680 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.667 2.389 -5.928 1.00 0.00 H new ATOM 425 N ILE A 28 4.226 -1.759 -8.831 1.00 0.00 N ATOM 426 CA ILE A 28 3.838 -0.399 -9.297 1.00 0.00 C ATOM 427 C ILE A 28 4.300 0.650 -8.263 1.00 0.00 C ATOM 428 O ILE A 28 4.783 0.319 -7.197 1.00 0.00 O ATOM 429 CB ILE A 28 2.285 -0.292 -9.467 1.00 0.00 C ATOM 430 CG1 ILE A 28 1.595 -1.644 -9.826 1.00 0.00 C ATOM 431 CG2 ILE A 28 1.958 0.663 -10.603 1.00 0.00 C ATOM 432 CD1 ILE A 28 1.145 -2.328 -8.545 1.00 0.00 C ATOM 0 H ILE A 28 3.439 -2.367 -8.602 1.00 0.00 H new ATOM 0 HA ILE A 28 4.314 -0.217 -10.260 1.00 0.00 H new ATOM 0 HB ILE A 28 1.913 0.049 -8.501 1.00 0.00 H new ATOM 0 HG12 ILE A 28 0.740 -1.468 -10.479 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.286 -2.286 -10.372 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.876 0.735 -10.718 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.365 1.649 -10.378 1.00 0.00 H new ATOM 0 HG23 ILE A 28 2.398 0.291 -11.529 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.662 -3.274 -8.788 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.010 -2.516 -7.909 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.440 -1.685 -8.018 1.00 0.00 H new ATOM 444 N CYS A 29 4.122 1.890 -8.634 1.00 0.00 N ATOM 445 CA CYS A 29 4.507 3.042 -7.767 1.00 0.00 C ATOM 446 C CYS A 29 3.239 3.648 -7.146 1.00 0.00 C ATOM 447 O CYS A 29 2.557 4.440 -7.770 1.00 0.00 O ATOM 448 CB CYS A 29 5.242 4.070 -8.641 1.00 0.00 C ATOM 449 SG CYS A 29 5.737 5.607 -7.828 1.00 0.00 S ATOM 0 H CYS A 29 3.713 2.159 -9.529 1.00 0.00 H new ATOM 0 HA CYS A 29 5.164 2.725 -6.957 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.135 3.596 -9.049 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.601 4.321 -9.486 1.00 0.00 H new ATOM 454 N THR A 30 2.960 3.249 -5.929 1.00 0.00 N ATOM 455 CA THR A 30 1.751 3.763 -5.211 1.00 0.00 C ATOM 456 C THR A 30 1.968 3.792 -3.688 1.00 0.00 C ATOM 457 O THR A 30 2.891 3.196 -3.165 1.00 0.00 O ATOM 458 CB THR A 30 0.548 2.846 -5.594 1.00 0.00 C ATOM 459 OG1 THR A 30 -0.578 3.360 -4.892 1.00 0.00 O ATOM 460 CG2 THR A 30 0.718 1.404 -5.073 1.00 0.00 C ATOM 0 H THR A 30 3.522 2.584 -5.398 1.00 0.00 H new ATOM 0 HA THR A 30 1.551 4.792 -5.510 1.00 0.00 H new ATOM 0 HB THR A 30 0.457 2.832 -6.680 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.368 2.818 -5.099 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.146 0.807 -5.366 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.622 0.968 -5.498 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.798 1.417 -3.986 1.00 0.00 H new ATOM 468 N ASN A 31 1.079 4.504 -3.045 1.00 0.00 N ATOM 469 CA ASN A 31 1.095 4.673 -1.559 1.00 0.00 C ATOM 470 C ASN A 31 -0.189 4.068 -0.965 1.00 0.00 C ATOM 471 O ASN A 31 -1.145 3.846 -1.683 1.00 0.00 O ATOM 472 CB ASN A 31 1.196 6.187 -1.269 1.00 0.00 C ATOM 473 CG ASN A 31 1.271 6.495 0.228 1.00 0.00 C ATOM 474 OD1 ASN A 31 1.793 5.740 1.025 1.00 0.00 O ATOM 475 ND2 ASN A 31 0.753 7.615 0.645 1.00 0.00 N ATOM 0 H ASN A 31 0.313 4.994 -3.507 1.00 0.00 H new ATOM 0 HA ASN A 31 1.941 4.159 -1.103 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.080 6.590 -1.764 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.332 6.694 -1.698 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.787 7.855 1.636 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.314 8.252 -0.019 1.00 0.00 H new ATOM 482 N CYS A 32 -0.177 3.814 0.322 1.00 0.00 N ATOM 483 CA CYS A 32 -1.380 3.228 0.997 1.00 0.00 C ATOM 484 C CYS A 32 -2.569 4.184 0.846 1.00 0.00 C ATOM 485 O CYS A 32 -3.653 3.786 0.465 1.00 0.00 O ATOM 486 CB CYS A 32 -1.092 3.011 2.497 1.00 0.00 C ATOM 487 SG CYS A 32 -2.550 2.649 3.505 1.00 0.00 S ATOM 0 H CYS A 32 0.618 3.988 0.937 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.614 2.270 0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.383 2.190 2.601 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.607 3.904 2.892 1.00 0.00 H new ATOM 492 N CYS A 33 -2.305 5.428 1.155 1.00 0.00 N ATOM 493 CA CYS A 33 -3.348 6.495 1.062 1.00 0.00 C ATOM 494 C CYS A 33 -3.873 6.567 -0.377 1.00 0.00 C ATOM 495 O CYS A 33 -5.065 6.645 -0.596 1.00 0.00 O ATOM 496 CB CYS A 33 -2.711 7.825 1.462 1.00 0.00 C ATOM 497 SG CYS A 33 -3.715 9.332 1.451 1.00 0.00 S ATOM 0 H CYS A 33 -1.393 5.755 1.474 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.183 6.275 1.727 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.311 7.706 2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.862 7.993 0.800 1.00 0.00 H new ATOM 502 N ALA A 34 -2.947 6.532 -1.306 1.00 0.00 N ATOM 503 CA ALA A 34 -3.295 6.594 -2.759 1.00 0.00 C ATOM 504 C ALA A 34 -4.234 5.443 -3.146 1.00 0.00 C ATOM 505 O ALA A 34 -5.259 5.670 -3.758 1.00 0.00 O ATOM 506 CB ALA A 34 -1.998 6.515 -3.573 1.00 0.00 C ATOM 0 H ALA A 34 -1.948 6.462 -1.113 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.813 7.530 -2.968 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.233 6.559 -4.637 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.351 7.352 -3.309 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.487 5.578 -3.353 1.00 0.00 H new ATOM 512 N GLY A 35 -3.848 4.245 -2.773 1.00 0.00 N ATOM 513 CA GLY A 35 -4.659 3.035 -3.076 1.00 0.00 C ATOM 514 C GLY A 35 -6.073 3.207 -2.536 1.00 0.00 C ATOM 515 O GLY A 35 -6.253 3.828 -1.505 1.00 0.00 O ATOM 0 H GLY A 35 -2.986 4.058 -2.261 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.690 2.868 -4.153 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.195 2.155 -2.630 1.00 0.00 H new ATOM 519 N THR A 36 -7.029 2.652 -3.234 1.00 0.00 N ATOM 520 CA THR A 36 -8.442 2.792 -2.762 1.00 0.00 C ATOM 521 C THR A 36 -8.762 1.769 -1.672 1.00 0.00 C ATOM 522 O THR A 36 -7.996 0.870 -1.387 1.00 0.00 O ATOM 523 CB THR A 36 -9.437 2.559 -3.908 1.00 0.00 C ATOM 524 OG1 THR A 36 -8.804 3.004 -5.100 1.00 0.00 O ATOM 525 CG2 THR A 36 -10.697 3.453 -3.825 1.00 0.00 C ATOM 0 H THR A 36 -6.900 2.118 -4.093 1.00 0.00 H new ATOM 0 HA THR A 36 -8.538 3.806 -2.375 1.00 0.00 H new ATOM 0 HB THR A 36 -9.719 1.507 -3.869 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.408 2.871 -5.860 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.355 3.234 -4.666 1.00 0.00 H new ATOM 0 HG22 THR A 36 -11.223 3.254 -2.892 1.00 0.00 H new ATOM 0 HG23 THR A 36 -10.402 4.502 -3.859 1.00 0.00 H new ATOM 533 N LYS A 37 -9.924 1.951 -1.114 1.00 0.00 N ATOM 534 CA LYS A 37 -10.415 1.054 -0.026 1.00 0.00 C ATOM 535 C LYS A 37 -10.881 -0.271 -0.643 1.00 0.00 C ATOM 536 O LYS A 37 -11.403 -0.297 -1.741 1.00 0.00 O ATOM 537 CB LYS A 37 -11.565 1.803 0.715 1.00 0.00 C ATOM 538 CG LYS A 37 -12.672 0.853 1.246 1.00 0.00 C ATOM 539 CD LYS A 37 -13.670 1.585 2.189 1.00 0.00 C ATOM 540 CE LYS A 37 -14.389 2.771 1.500 1.00 0.00 C ATOM 541 NZ LYS A 37 -13.460 3.922 1.304 1.00 0.00 N ATOM 0 H LYS A 37 -10.569 2.698 -1.370 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.633 0.815 0.694 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.145 2.364 1.550 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.013 2.529 0.037 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.217 0.426 0.404 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.211 0.023 1.781 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.414 0.873 2.546 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.133 1.951 3.064 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -14.784 2.450 0.536 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.240 3.085 2.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.941 4.805 1.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.619 3.795 1.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.172 3.969 0.306 1.00 0.00 H new ATOM 555 N GLY A 38 -10.667 -1.325 0.101 1.00 0.00 N ATOM 556 CA GLY A 38 -11.063 -2.686 -0.356 1.00 0.00 C ATOM 557 C GLY A 38 -9.876 -3.394 -1.009 1.00 0.00 C ATOM 558 O GLY A 38 -9.699 -4.582 -0.819 1.00 0.00 O ATOM 0 H GLY A 38 -10.227 -1.297 1.021 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.423 -3.271 0.491 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.887 -2.613 -1.066 1.00 0.00 H new ATOM 562 N CYS A 39 -9.093 -2.653 -1.760 1.00 0.00 N ATOM 563 CA CYS A 39 -7.916 -3.269 -2.432 1.00 0.00 C ATOM 564 C CYS A 39 -6.804 -3.466 -1.392 1.00 0.00 C ATOM 565 O CYS A 39 -6.642 -2.649 -0.510 1.00 0.00 O ATOM 566 CB CYS A 39 -7.419 -2.349 -3.523 1.00 0.00 C ATOM 567 SG CYS A 39 -8.579 -1.649 -4.723 1.00 0.00 S ATOM 0 H CYS A 39 -9.221 -1.656 -1.932 1.00 0.00 H new ATOM 0 HA CYS A 39 -8.197 -4.227 -2.868 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.914 -1.514 -3.037 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.662 -2.895 -4.086 1.00 0.00 H new ATOM 572 N LYS A 40 -6.075 -4.538 -1.543 1.00 0.00 N ATOM 573 CA LYS A 40 -4.953 -4.883 -0.611 1.00 0.00 C ATOM 574 C LYS A 40 -3.576 -4.624 -1.219 1.00 0.00 C ATOM 575 O LYS A 40 -3.214 -5.230 -2.208 1.00 0.00 O ATOM 576 CB LYS A 40 -5.104 -6.365 -0.217 1.00 0.00 C ATOM 577 CG LYS A 40 -6.404 -6.513 0.610 1.00 0.00 C ATOM 578 CD LYS A 40 -6.560 -7.969 1.081 1.00 0.00 C ATOM 579 CE LYS A 40 -7.846 -8.088 1.916 1.00 0.00 C ATOM 580 NZ LYS A 40 -8.011 -9.489 2.390 1.00 0.00 N ATOM 0 H LYS A 40 -6.212 -5.212 -2.296 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.016 -4.238 0.266 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.146 -6.993 -1.107 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.243 -6.694 0.365 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.377 -5.844 1.470 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.264 -6.222 0.007 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.604 -8.640 0.223 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.696 -8.268 1.675 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.802 -7.409 2.768 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.708 -7.793 1.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.882 -9.564 2.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.072 -10.128 1.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.195 -9.756 2.976 1.00 0.00 H new ATOM 594 N TYR A 41 -2.868 -3.720 -0.582 1.00 0.00 N ATOM 595 CA TYR A 41 -1.505 -3.314 -0.995 1.00 0.00 C ATOM 596 C TYR A 41 -0.464 -3.941 -0.056 1.00 0.00 C ATOM 597 O TYR A 41 -0.479 -3.734 1.146 1.00 0.00 O ATOM 598 CB TYR A 41 -1.437 -1.797 -0.939 1.00 0.00 C ATOM 599 CG TYR A 41 -2.397 -1.212 -1.983 1.00 0.00 C ATOM 600 CD1 TYR A 41 -1.978 -0.953 -3.274 1.00 0.00 C ATOM 601 CD2 TYR A 41 -3.702 -0.942 -1.636 1.00 0.00 C ATOM 602 CE1 TYR A 41 -2.858 -0.431 -4.201 1.00 0.00 C ATOM 603 CE2 TYR A 41 -4.579 -0.420 -2.559 1.00 0.00 C ATOM 604 CZ TYR A 41 -4.165 -0.161 -3.848 1.00 0.00 C ATOM 605 OH TYR A 41 -5.051 0.359 -4.769 1.00 0.00 O ATOM 0 H TYR A 41 -3.206 -3.230 0.246 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.289 -3.659 -2.006 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.705 -1.445 0.057 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.419 -1.459 -1.133 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -0.957 -1.160 -3.559 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -4.040 -1.142 -0.630 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -2.522 -0.233 -5.208 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -5.599 -0.212 -2.271 1.00 0.00 H new ATOM 0 HH TYR A 41 -5.966 0.263 -4.433 1.00 0.00 H new ATOM 615 N PHE A 42 0.401 -4.692 -0.682 1.00 0.00 N ATOM 616 CA PHE A 42 1.506 -5.413 0.003 1.00 0.00 C ATOM 617 C PHE A 42 2.891 -5.038 -0.520 1.00 0.00 C ATOM 618 O PHE A 42 3.053 -4.523 -1.611 1.00 0.00 O ATOM 619 CB PHE A 42 1.321 -6.933 -0.174 1.00 0.00 C ATOM 620 CG PHE A 42 0.206 -7.297 -1.162 1.00 0.00 C ATOM 621 CD1 PHE A 42 0.280 -6.978 -2.506 1.00 0.00 C ATOM 622 CD2 PHE A 42 -0.897 -7.975 -0.684 1.00 0.00 C ATOM 623 CE1 PHE A 42 -0.748 -7.344 -3.350 1.00 0.00 C ATOM 624 CE2 PHE A 42 -1.918 -8.339 -1.528 1.00 0.00 C ATOM 625 CZ PHE A 42 -1.839 -8.023 -2.861 1.00 0.00 C ATOM 0 H PHE A 42 0.382 -4.840 -1.691 1.00 0.00 H new ATOM 0 HA PHE A 42 1.456 -5.121 1.052 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.259 -7.369 -0.519 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.099 -7.380 0.795 1.00 0.00 H new ATOM 0 HD1 PHE A 42 1.137 -6.446 -2.892 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.958 -8.222 0.366 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -0.696 -7.096 -4.400 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.777 -8.870 -1.145 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.638 -8.309 -3.529 1.00 0.00 H new ATOM 635 N SER A 43 3.829 -5.344 0.343 1.00 0.00 N ATOM 636 CA SER A 43 5.273 -5.115 0.130 1.00 0.00 C ATOM 637 C SER A 43 5.843 -6.111 -0.890 1.00 0.00 C ATOM 638 O SER A 43 5.141 -6.941 -1.437 1.00 0.00 O ATOM 639 CB SER A 43 5.956 -5.298 1.457 1.00 0.00 C ATOM 640 OG SER A 43 5.360 -4.384 2.362 1.00 0.00 O ATOM 0 H SER A 43 3.623 -5.773 1.245 1.00 0.00 H new ATOM 0 HA SER A 43 5.438 -4.112 -0.263 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.840 -6.322 1.812 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.026 -5.110 1.369 1.00 0.00 H new ATOM 0 HG SER A 43 5.716 -3.485 2.201 1.00 0.00 H new ATOM 646 N ASP A 44 7.126 -5.968 -1.091 1.00 0.00 N ATOM 647 CA ASP A 44 7.882 -6.837 -2.047 1.00 0.00 C ATOM 648 C ASP A 44 8.522 -8.011 -1.297 1.00 0.00 C ATOM 649 O ASP A 44 8.636 -9.098 -1.830 1.00 0.00 O ATOM 650 CB ASP A 44 8.972 -5.988 -2.737 1.00 0.00 C ATOM 651 CG ASP A 44 8.993 -6.315 -4.240 1.00 0.00 C ATOM 652 OD1 ASP A 44 9.521 -7.369 -4.556 1.00 0.00 O ATOM 653 OD2 ASP A 44 8.481 -5.497 -4.987 1.00 0.00 O ATOM 0 H ASP A 44 7.698 -5.267 -0.621 1.00 0.00 H new ATOM 0 HA ASP A 44 7.201 -7.239 -2.797 1.00 0.00 H new ATOM 0 HB2 ASP A 44 8.773 -4.927 -2.586 1.00 0.00 H new ATOM 0 HB3 ASP A 44 9.946 -6.196 -2.294 1.00 0.00 H new ATOM 658 N ASP A 45 8.920 -7.743 -0.079 1.00 0.00 N ATOM 659 CA ASP A 45 9.564 -8.786 0.784 1.00 0.00 C ATOM 660 C ASP A 45 8.529 -9.824 1.256 1.00 0.00 C ATOM 661 O ASP A 45 8.875 -10.795 1.902 1.00 0.00 O ATOM 662 CB ASP A 45 10.208 -8.096 2.017 1.00 0.00 C ATOM 663 CG ASP A 45 9.151 -7.491 2.980 1.00 0.00 C ATOM 664 OD1 ASP A 45 8.076 -7.144 2.520 1.00 0.00 O ATOM 665 OD2 ASP A 45 9.482 -7.405 4.151 1.00 0.00 O ATOM 0 H ASP A 45 8.825 -6.829 0.364 1.00 0.00 H new ATOM 0 HA ASP A 45 10.326 -9.303 0.201 1.00 0.00 H new ATOM 0 HB2 ASP A 45 10.815 -8.821 2.559 1.00 0.00 H new ATOM 0 HB3 ASP A 45 10.880 -7.307 1.678 1.00 0.00 H new ATOM 670 N GLY A 46 7.288 -9.578 0.915 1.00 0.00 N ATOM 671 CA GLY A 46 6.178 -10.473 1.294 1.00 0.00 C ATOM 672 C GLY A 46 5.713 -10.072 2.691 1.00 0.00 C ATOM 673 O GLY A 46 5.885 -10.808 3.644 1.00 0.00 O ATOM 0 H GLY A 46 7.001 -8.764 0.372 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.359 -10.389 0.580 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.505 -11.513 1.284 1.00 0.00 H new ATOM 677 N THR A 47 5.131 -8.900 2.752 1.00 0.00 N ATOM 678 CA THR A 47 4.611 -8.329 4.011 1.00 0.00 C ATOM 679 C THR A 47 3.479 -7.355 3.655 1.00 0.00 C ATOM 680 O THR A 47 3.726 -6.288 3.131 1.00 0.00 O ATOM 681 CB THR A 47 5.749 -7.584 4.721 1.00 0.00 C ATOM 682 OG1 THR A 47 6.762 -8.548 4.974 1.00 0.00 O ATOM 683 CG2 THR A 47 5.332 -7.076 6.113 1.00 0.00 C ATOM 0 H THR A 47 4.995 -8.299 1.939 1.00 0.00 H new ATOM 0 HA THR A 47 4.232 -9.109 4.672 1.00 0.00 H new ATOM 0 HB THR A 47 6.051 -6.743 4.096 1.00 0.00 H new ATOM 0 HG1 THR A 47 7.570 -8.097 5.295 1.00 0.00 H new ATOM 0 HG21 THR A 47 6.170 -6.555 6.576 1.00 0.00 H new ATOM 0 HG22 THR A 47 4.490 -6.391 6.013 1.00 0.00 H new ATOM 0 HG23 THR A 47 5.040 -7.921 6.736 1.00 0.00 H new ATOM 691 N PHE A 48 2.262 -7.743 3.946 1.00 0.00 N ATOM 692 CA PHE A 48 1.093 -6.860 3.637 1.00 0.00 C ATOM 693 C PHE A 48 1.253 -5.501 4.330 1.00 0.00 C ATOM 694 O PHE A 48 1.677 -5.444 5.469 1.00 0.00 O ATOM 695 CB PHE A 48 -0.183 -7.583 4.107 1.00 0.00 C ATOM 696 CG PHE A 48 -1.418 -6.688 3.903 1.00 0.00 C ATOM 697 CD1 PHE A 48 -1.770 -6.202 2.653 1.00 0.00 C ATOM 698 CD2 PHE A 48 -2.196 -6.355 4.995 1.00 0.00 C ATOM 699 CE1 PHE A 48 -2.882 -5.400 2.511 1.00 0.00 C ATOM 700 CE2 PHE A 48 -3.306 -5.555 4.851 1.00 0.00 C ATOM 701 CZ PHE A 48 -3.648 -5.077 3.610 1.00 0.00 C ATOM 0 H PHE A 48 2.027 -8.633 4.384 1.00 0.00 H new ATOM 0 HA PHE A 48 1.030 -6.667 2.566 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.306 -8.513 3.553 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.090 -7.849 5.160 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.172 -6.452 1.789 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -1.930 -6.727 5.973 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.154 -5.024 1.536 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.907 -5.303 5.712 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.518 -4.447 3.495 1.00 0.00 H new ATOM 711 N VAL A 49 0.906 -4.454 3.618 1.00 0.00 N ATOM 712 CA VAL A 49 1.028 -3.080 4.201 1.00 0.00 C ATOM 713 C VAL A 49 -0.338 -2.530 4.626 1.00 0.00 C ATOM 714 O VAL A 49 -0.525 -2.274 5.800 1.00 0.00 O ATOM 715 CB VAL A 49 1.674 -2.140 3.146 1.00 0.00 C ATOM 716 CG1 VAL A 49 2.010 -0.777 3.799 1.00 0.00 C ATOM 717 CG2 VAL A 49 2.967 -2.779 2.616 1.00 0.00 C ATOM 0 H VAL A 49 0.546 -4.491 2.664 1.00 0.00 H new ATOM 0 HA VAL A 49 1.655 -3.132 5.091 1.00 0.00 H new ATOM 0 HB VAL A 49 0.975 -1.987 2.324 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.463 -0.120 3.057 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.096 -0.320 4.179 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.708 -0.930 4.622 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.421 -2.121 1.876 1.00 0.00 H new ATOM 0 HG22 VAL A 49 3.662 -2.931 3.441 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.736 -3.739 2.154 1.00 0.00 H new ATOM 727 N CYS A 50 -1.255 -2.358 3.703 1.00 0.00 N ATOM 728 CA CYS A 50 -2.595 -1.817 4.119 1.00 0.00 C ATOM 729 C CYS A 50 -3.590 -2.078 3.002 1.00 0.00 C ATOM 730 O CYS A 50 -3.187 -2.350 1.889 1.00 0.00 O ATOM 731 CB CYS A 50 -2.548 -0.290 4.355 1.00 0.00 C ATOM 732 SG CYS A 50 -3.063 0.768 2.977 1.00 0.00 S ATOM 0 H CYS A 50 -1.144 -2.560 2.709 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.883 -2.310 5.048 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.179 -0.060 5.214 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.528 -0.020 4.627 1.00 0.00 H new ATOM 737 N GLU A 51 -4.858 -1.981 3.320 1.00 0.00 N ATOM 738 CA GLU A 51 -5.888 -2.224 2.273 1.00 0.00 C ATOM 739 C GLU A 51 -6.290 -0.864 1.661 1.00 0.00 C ATOM 740 O GLU A 51 -7.433 -0.450 1.641 1.00 0.00 O ATOM 741 CB GLU A 51 -7.070 -3.004 2.974 1.00 0.00 C ATOM 742 CG GLU A 51 -8.434 -2.885 2.238 1.00 0.00 C ATOM 743 CD GLU A 51 -9.349 -4.043 2.663 1.00 0.00 C ATOM 744 OE1 GLU A 51 -9.235 -5.078 2.025 1.00 0.00 O ATOM 745 OE2 GLU A 51 -10.108 -3.832 3.596 1.00 0.00 O ATOM 0 H GLU A 51 -5.217 -1.747 4.246 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.537 -2.834 1.441 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -6.801 -4.058 3.050 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -7.185 -2.630 3.991 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.904 -1.930 2.474 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.280 -2.906 1.159 1.00 0.00 H new ATOM 752 N GLY A 52 -5.276 -0.198 1.166 1.00 0.00 N ATOM 753 CA GLY A 52 -5.476 1.138 0.528 1.00 0.00 C ATOM 754 C GLY A 52 -6.203 2.137 1.432 1.00 0.00 C ATOM 755 O GLY A 52 -5.747 2.431 2.519 1.00 0.00 O ATOM 0 H GLY A 52 -4.310 -0.527 1.177 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.506 1.549 0.250 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -6.044 1.012 -0.393 1.00 0.00 H new ATOM 759 N GLU A 53 -7.310 2.596 0.898 1.00 0.00 N ATOM 760 CA GLU A 53 -8.264 3.581 1.492 1.00 0.00 C ATOM 761 C GLU A 53 -7.932 4.948 0.919 1.00 0.00 C ATOM 762 O GLU A 53 -7.317 5.793 1.542 1.00 0.00 O ATOM 763 CB GLU A 53 -8.175 3.635 3.070 1.00 0.00 C ATOM 764 CG GLU A 53 -9.165 4.692 3.651 1.00 0.00 C ATOM 765 CD GLU A 53 -10.585 4.513 3.077 1.00 0.00 C ATOM 766 OE1 GLU A 53 -11.319 3.734 3.664 1.00 0.00 O ATOM 767 OE2 GLU A 53 -10.854 5.169 2.081 1.00 0.00 O ATOM 0 H GLU A 53 -7.614 2.288 -0.026 1.00 0.00 H new ATOM 0 HA GLU A 53 -9.280 3.275 1.244 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -8.402 2.653 3.484 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.157 3.881 3.372 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.197 4.604 4.737 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.803 5.695 3.423 1.00 0.00 H new ATOM 774 N SER A 54 -8.373 5.071 -0.308 1.00 0.00 N ATOM 775 CA SER A 54 -8.179 6.329 -1.100 1.00 0.00 C ATOM 776 C SER A 54 -8.312 7.612 -0.250 1.00 0.00 C ATOM 777 O SER A 54 -7.418 8.432 -0.367 1.00 0.00 O ATOM 778 CB SER A 54 -9.212 6.380 -2.245 1.00 0.00 C ATOM 779 OG SER A 54 -10.461 6.087 -1.632 1.00 0.00 O ATOM 0 H SER A 54 -8.872 4.335 -0.807 1.00 0.00 H new ATOM 0 HA SER A 54 -7.160 6.301 -1.487 1.00 0.00 H new ATOM 0 HB2 SER A 54 -9.226 7.361 -2.719 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.975 5.654 -3.022 1.00 0.00 H new ATOM 0 HG SER A 54 -11.170 6.104 -2.309 1.00 0.00 H new