USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 246 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 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -171:sc= 2.29 (180deg=2.18) USER MOD Single : A 19 GLN : amide:sc= 0.185 K(o=0.18,f=-6.3!) USER MOD Single : A 22 LYS NZ :NH3+ 136:sc= 0.697 (180deg=0.0206) USER MOD Single : A 23 ASN : amide:sc= 0.503 K(o=0.5,f=-4.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 164:sc= 0 (180deg=-0.155) USER MOD Single : A 28 ASN : amide:sc= -0.0924 X(o=-0.092,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -176:sc= 0.977 (180deg=0.964) USER MOD Single : A 32 LYS NZ :NH3+ 161:sc= 1.04 (180deg=0.784) USER MOD Single : A 34 TYR OH : rot 180:sc=-0.00302 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N ALA A 3 -2.447 -4.694 5.541 1.00 0.00 N ATOM 24 CA ALA A 3 -3.754 -4.776 4.887 1.00 0.00 C ATOM 25 C ALA A 3 -4.608 -3.518 5.114 1.00 0.00 C ATOM 26 O ALA A 3 -5.676 -3.558 5.726 1.00 0.00 O ATOM 27 CB ALA A 3 -4.435 -6.031 5.401 1.00 0.00 C ATOM 0 HA ALA A 3 -3.625 -4.831 3.806 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.416 -6.129 4.936 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.828 -6.902 5.154 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.551 -5.965 6.483 1.00 0.00 H new ATOM 33 N ILE A 4 -4.105 -2.387 4.639 1.00 0.00 N ATOM 34 CA ILE A 4 -4.606 -1.051 4.937 1.00 0.00 C ATOM 35 C ILE A 4 -5.707 -0.610 3.994 1.00 0.00 C ATOM 36 O ILE A 4 -5.763 -1.043 2.844 1.00 0.00 O ATOM 37 CB ILE A 4 -3.474 -0.024 4.974 1.00 0.00 C ATOM 38 CG1 ILE A 4 -2.552 -0.067 3.747 1.00 0.00 C ATOM 39 CG2 ILE A 4 -2.603 -0.229 6.198 1.00 0.00 C ATOM 40 CD1 ILE A 4 -3.025 0.899 2.690 1.00 0.00 C ATOM 0 H ILE A 4 -3.303 -2.374 4.009 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.049 -1.108 5.931 1.00 0.00 H new ATOM 0 HB ILE A 4 -3.977 0.943 4.993 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -1.533 0.181 4.043 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.529 -1.077 3.339 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.804 0.512 6.204 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.208 -0.118 7.098 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.170 -1.229 6.173 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.358 0.852 1.830 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -4.036 0.633 2.380 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.024 1.911 3.095 1.00 0.00 H new ATOM 52 N SER A 5 -6.513 0.336 4.464 1.00 0.00 N ATOM 53 CA SER A 5 -7.505 1.067 3.677 1.00 0.00 C ATOM 54 C SER A 5 -6.854 1.789 2.488 1.00 0.00 C ATOM 55 O SER A 5 -6.223 2.840 2.626 1.00 0.00 O ATOM 56 CB SER A 5 -8.202 2.099 4.565 1.00 0.00 C ATOM 57 OG SER A 5 -8.808 1.506 5.702 1.00 0.00 O ATOM 0 H SER A 5 -6.494 0.627 5.441 1.00 0.00 H new ATOM 0 HA SER A 5 -8.227 0.347 3.292 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.477 2.845 4.890 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.960 2.623 3.983 1.00 0.00 H new ATOM 0 HG SER A 5 -9.240 2.200 6.242 1.00 0.00 H new ATOM 63 N CYS A 6 -7.033 1.255 1.283 1.00 0.00 N ATOM 64 CA CYS A 6 -6.576 1.857 0.022 1.00 0.00 C ATOM 65 C CYS A 6 -7.200 3.245 -0.272 1.00 0.00 C ATOM 66 O CYS A 6 -6.635 4.055 -1.004 1.00 0.00 O ATOM 67 CB CYS A 6 -6.905 0.866 -1.096 1.00 0.00 C ATOM 68 SG CYS A 6 -6.102 1.221 -2.680 1.00 0.00 S ATOM 0 H CYS A 6 -7.513 0.366 1.147 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.505 2.044 0.094 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.616 -0.134 -0.773 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.985 0.853 -1.246 1.00 0.00 H new ATOM 73 N VAL A 7 -8.355 3.545 0.333 1.00 0.00 N ATOM 74 CA VAL A 7 -9.144 4.777 0.118 1.00 0.00 C ATOM 75 C VAL A 7 -8.603 6.045 0.780 1.00 0.00 C ATOM 76 O VAL A 7 -8.995 7.146 0.390 1.00 0.00 O ATOM 77 CB VAL A 7 -10.583 4.574 0.623 1.00 0.00 C ATOM 78 CG1 VAL A 7 -11.318 3.557 -0.263 1.00 0.00 C ATOM 79 CG2 VAL A 7 -10.684 4.097 2.079 1.00 0.00 C ATOM 0 H VAL A 7 -8.787 2.918 1.012 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.087 4.938 -0.958 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.042 5.561 0.572 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.335 3.422 0.105 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.349 3.924 -1.289 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.792 2.603 -0.234 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.733 3.980 2.352 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.173 3.140 2.185 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.218 4.832 2.736 1.00 0.00 H new ATOM 89 N GLY A 8 -7.746 5.898 1.791 1.00 0.00 N ATOM 90 CA GLY A 8 -7.307 6.962 2.696 1.00 0.00 C ATOM 91 C GLY A 8 -6.916 8.292 2.042 1.00 0.00 C ATOM 92 O GLY A 8 -7.697 9.250 2.025 1.00 0.00 O ATOM 0 H GLY A 8 -7.321 4.997 2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.107 7.155 3.411 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.452 6.596 3.265 1.00 0.00 H new ATOM 96 N SER A 9 -5.709 8.332 1.481 1.00 0.00 N ATOM 97 CA SER A 9 -5.181 9.453 0.696 1.00 0.00 C ATOM 98 C SER A 9 -4.310 8.904 -0.443 1.00 0.00 C ATOM 99 O SER A 9 -4.693 9.066 -1.605 1.00 0.00 O ATOM 100 CB SER A 9 -4.477 10.453 1.620 1.00 0.00 C ATOM 101 OG SER A 9 -3.783 11.410 0.856 1.00 0.00 O ATOM 0 H SER A 9 -5.047 7.560 1.561 1.00 0.00 H new ATOM 0 HA SER A 9 -5.983 10.017 0.220 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.209 10.947 2.259 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.783 9.928 2.277 1.00 0.00 H new ATOM 0 HG SER A 9 -3.338 12.046 1.454 1.00 0.00 H new ATOM 107 N PRO A 10 -3.197 8.194 -0.171 1.00 0.00 N ATOM 108 CA PRO A 10 -2.512 7.384 -1.175 1.00 0.00 C ATOM 109 C PRO A 10 -3.236 6.034 -1.302 1.00 0.00 C ATOM 110 O PRO A 10 -4.045 5.674 -0.439 1.00 0.00 O ATOM 111 CB PRO A 10 -1.113 7.164 -0.610 1.00 0.00 C ATOM 112 CG PRO A 10 -1.381 7.071 0.890 1.00 0.00 C ATOM 113 CD PRO A 10 -2.510 8.074 1.110 1.00 0.00 C ATOM 0 HA PRO A 10 -2.489 7.855 -2.158 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.655 6.254 -0.999 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.442 7.988 -0.853 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.676 6.064 1.184 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.496 7.327 1.473 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -3.192 7.730 1.888 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -2.118 9.038 1.434 1.00 0.00 H new ATOM 121 N GLU A 11 -2.856 5.214 -2.279 1.00 0.00 N ATOM 122 CA GLU A 11 -3.362 3.849 -2.396 1.00 0.00 C ATOM 123 C GLU A 11 -2.669 2.878 -1.428 1.00 0.00 C ATOM 124 O GLU A 11 -3.155 2.661 -0.315 1.00 0.00 O ATOM 125 CB GLU A 11 -3.311 3.358 -3.852 1.00 0.00 C ATOM 126 CG GLU A 11 -4.472 3.908 -4.697 1.00 0.00 C ATOM 127 CD GLU A 11 -4.277 5.348 -5.181 1.00 0.00 C ATOM 128 OE1 GLU A 11 -3.715 5.532 -6.287 1.00 0.00 O ATOM 129 OE2 GLU A 11 -4.785 6.294 -4.531 1.00 0.00 O ATOM 0 H GLU A 11 -2.192 5.475 -3.008 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.410 3.870 -2.097 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.364 3.658 -4.301 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.339 2.268 -3.866 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.612 3.262 -5.564 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.389 3.856 -4.110 1.00 0.00 H new ATOM 136 N CYS A 12 -1.513 2.329 -1.812 1.00 0.00 N ATOM 137 CA CYS A 12 -0.918 1.176 -1.130 1.00 0.00 C ATOM 138 C CYS A 12 0.517 1.375 -0.601 1.00 0.00 C ATOM 139 O CYS A 12 0.679 1.522 0.616 1.00 0.00 O ATOM 140 CB CYS A 12 -1.141 -0.057 -2.029 1.00 0.00 C ATOM 141 SG CYS A 12 -0.521 -1.653 -1.447 1.00 0.00 S ATOM 0 H CYS A 12 -0.965 2.670 -2.602 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.430 1.020 -0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.213 -0.157 -2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.682 0.147 -2.996 1.00 0.00 H new ATOM 146 N PRO A 13 1.569 1.423 -1.447 1.00 0.00 N ATOM 147 CA PRO A 13 2.954 1.352 -0.979 1.00 0.00 C ATOM 148 C PRO A 13 3.386 2.384 0.089 1.00 0.00 C ATOM 149 O PRO A 13 4.040 1.957 1.046 1.00 0.00 O ATOM 150 CB PRO A 13 3.834 1.377 -2.234 1.00 0.00 C ATOM 151 CG PRO A 13 2.924 1.836 -3.375 1.00 0.00 C ATOM 152 CD PRO A 13 1.516 1.489 -2.900 1.00 0.00 C ATOM 0 HA PRO A 13 3.071 0.428 -0.413 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.676 2.058 -2.107 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.250 0.391 -2.439 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.028 2.905 -3.561 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.166 1.325 -4.307 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.800 2.243 -3.227 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.190 0.537 -3.319 1.00 0.00 H new ATOM 160 N PRO A 14 3.019 3.683 0.036 1.00 0.00 N ATOM 161 CA PRO A 14 3.479 4.669 1.024 1.00 0.00 C ATOM 162 C PRO A 14 2.700 4.625 2.351 1.00 0.00 C ATOM 163 O PRO A 14 3.156 5.195 3.340 1.00 0.00 O ATOM 164 CB PRO A 14 3.336 6.023 0.325 1.00 0.00 C ATOM 165 CG PRO A 14 2.097 5.800 -0.531 1.00 0.00 C ATOM 166 CD PRO A 14 2.263 4.359 -1.012 1.00 0.00 C ATOM 0 HA PRO A 14 4.506 4.461 1.324 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.201 6.838 1.036 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.211 6.267 -0.277 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.181 5.930 0.045 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.052 6.501 -1.365 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.295 3.883 -1.167 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.792 4.322 -1.964 1.00 0.00 H new ATOM 174 N LYS A 15 1.541 3.945 2.404 1.00 0.00 N ATOM 175 CA LYS A 15 0.727 3.767 3.628 1.00 0.00 C ATOM 176 C LYS A 15 0.999 2.423 4.336 1.00 0.00 C ATOM 177 O LYS A 15 0.571 2.198 5.465 1.00 0.00 O ATOM 178 CB LYS A 15 -0.761 3.958 3.276 1.00 0.00 C ATOM 179 CG LYS A 15 -1.563 4.527 4.458 1.00 0.00 C ATOM 180 CD LYS A 15 -3.090 4.528 4.305 1.00 0.00 C ATOM 181 CE LYS A 15 -3.616 5.166 3.011 1.00 0.00 C ATOM 182 NZ LYS A 15 -3.883 4.201 1.916 1.00 0.00 N ATOM 0 H LYS A 15 1.133 3.494 1.585 1.00 0.00 H new ATOM 0 HA LYS A 15 1.018 4.528 4.352 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.848 4.629 2.422 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.188 3.002 2.975 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.309 3.956 5.351 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.236 5.552 4.632 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.445 3.499 4.354 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.524 5.056 5.154 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.536 5.707 3.235 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.891 5.901 2.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.087 4.720 1.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.049 3.596 1.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.701 3.610 2.166 1.00 0.00 H new ATOM 196 N CYS A 16 1.718 1.522 3.666 1.00 0.00 N ATOM 197 CA CYS A 16 1.939 0.136 4.085 1.00 0.00 C ATOM 198 C CYS A 16 3.011 -0.038 5.183 1.00 0.00 C ATOM 199 O CYS A 16 3.095 -1.098 5.803 1.00 0.00 O ATOM 200 CB CYS A 16 2.266 -0.640 2.803 1.00 0.00 C ATOM 201 SG CYS A 16 2.429 -2.438 2.902 1.00 0.00 S ATOM 0 H CYS A 16 2.180 1.745 2.784 1.00 0.00 H new ATOM 0 HA CYS A 16 1.044 -0.252 4.571 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.488 -0.417 2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.200 -0.244 2.405 1.00 0.00 H new ATOM 206 N ARG A 17 3.843 0.985 5.431 1.00 0.00 N ATOM 207 CA ARG A 17 4.860 1.050 6.493 1.00 0.00 C ATOM 208 C ARG A 17 5.272 2.497 6.798 1.00 0.00 C ATOM 209 O ARG A 17 4.761 3.421 6.167 1.00 0.00 O ATOM 210 CB ARG A 17 6.056 0.169 6.104 1.00 0.00 C ATOM 211 CG ARG A 17 6.704 0.462 4.745 1.00 0.00 C ATOM 212 CD ARG A 17 8.074 -0.219 4.629 1.00 0.00 C ATOM 213 NE ARG A 17 8.036 -1.663 4.941 1.00 0.00 N ATOM 214 CZ ARG A 17 8.992 -2.345 5.549 1.00 0.00 C ATOM 215 NH1 ARG A 17 10.152 -1.845 5.846 1.00 0.00 N ATOM 216 NH2 ARG A 17 8.821 -3.584 5.887 1.00 0.00 N ATOM 0 H ARG A 17 3.824 1.834 4.867 1.00 0.00 H new ATOM 0 HA ARG A 17 4.435 0.663 7.419 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.820 0.269 6.875 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.731 -0.871 6.110 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.052 0.113 3.945 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.817 1.539 4.617 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.455 -0.083 3.617 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.775 0.273 5.303 1.00 0.00 H new ATOM 0 HE ARG A 17 7.200 -2.178 4.663 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.365 -0.876 5.609 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.850 -2.421 6.316 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.937 -4.050 5.685 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.571 -4.093 6.355 1.00 0.00 H new ATOM 230 N ALA A 18 6.192 2.694 7.744 1.00 0.00 N ATOM 231 CA ALA A 18 6.575 4.003 8.295 1.00 0.00 C ATOM 232 C ALA A 18 6.939 5.090 7.254 1.00 0.00 C ATOM 233 O ALA A 18 6.465 6.223 7.349 1.00 0.00 O ATOM 234 CB ALA A 18 7.741 3.759 9.261 1.00 0.00 C ATOM 0 H ALA A 18 6.711 1.923 8.164 1.00 0.00 H new ATOM 0 HA ALA A 18 5.698 4.417 8.793 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.059 4.707 9.695 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.420 3.086 10.056 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.574 3.310 8.720 1.00 0.00 H new ATOM 240 N GLN A 19 7.744 4.745 6.242 1.00 0.00 N ATOM 241 CA GLN A 19 8.196 5.663 5.176 1.00 0.00 C ATOM 242 C GLN A 19 7.732 5.266 3.759 1.00 0.00 C ATOM 243 O GLN A 19 7.438 6.141 2.945 1.00 0.00 O ATOM 244 CB GLN A 19 9.707 5.931 5.266 1.00 0.00 C ATOM 245 CG GLN A 19 10.586 4.731 5.633 1.00 0.00 C ATOM 246 CD GLN A 19 10.324 3.516 4.761 1.00 0.00 C ATOM 247 OE1 GLN A 19 9.527 2.656 5.123 1.00 0.00 O ATOM 248 NE2 GLN A 19 10.864 3.447 3.571 1.00 0.00 N ATOM 0 H GLN A 19 8.111 3.799 6.134 1.00 0.00 H new ATOM 0 HA GLN A 19 7.690 6.610 5.362 1.00 0.00 H new ATOM 0 HB2 GLN A 19 10.044 6.321 4.306 1.00 0.00 H new ATOM 0 HB3 GLN A 19 9.872 6.716 6.004 1.00 0.00 H new ATOM 0 HG2 GLN A 19 11.635 5.015 5.545 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.414 4.467 6.676 1.00 0.00 H new ATOM 0 HE21 GLN A 19 11.527 4.161 3.269 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.622 2.679 2.945 1.00 0.00 H new ATOM 257 N GLY A 20 7.621 3.966 3.471 1.00 0.00 N ATOM 258 CA GLY A 20 7.102 3.437 2.213 1.00 0.00 C ATOM 259 C GLY A 20 7.680 2.079 1.805 1.00 0.00 C ATOM 260 O GLY A 20 8.873 1.809 1.948 1.00 0.00 O ATOM 0 H GLY A 20 7.898 3.235 4.126 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.019 3.347 2.291 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.306 4.157 1.420 1.00 0.00 H new ATOM 264 N CYS A 21 6.802 1.210 1.305 1.00 0.00 N ATOM 265 CA CYS A 21 7.094 -0.163 0.887 1.00 0.00 C ATOM 266 C CYS A 21 7.940 -0.236 -0.395 1.00 0.00 C ATOM 267 O CYS A 21 8.050 0.735 -1.151 1.00 0.00 O ATOM 268 CB CYS A 21 5.751 -0.867 0.668 1.00 0.00 C ATOM 269 SG CYS A 21 5.774 -2.651 0.376 1.00 0.00 S ATOM 0 H CYS A 21 5.821 1.455 1.174 1.00 0.00 H new ATOM 0 HA CYS A 21 7.685 -0.647 1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.127 -0.678 1.542 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.260 -0.394 -0.182 1.00 0.00 H new ATOM 274 N LYS A 22 8.467 -1.428 -0.685 1.00 0.00 N ATOM 275 CA LYS A 22 9.122 -1.754 -1.959 1.00 0.00 C ATOM 276 C LYS A 22 8.163 -1.660 -3.159 1.00 0.00 C ATOM 277 O LYS A 22 8.400 -0.849 -4.048 1.00 0.00 O ATOM 278 CB LYS A 22 9.840 -3.111 -1.869 1.00 0.00 C ATOM 279 CG LYS A 22 10.897 -3.163 -0.747 1.00 0.00 C ATOM 280 CD LYS A 22 11.899 -4.308 -0.947 1.00 0.00 C ATOM 281 CE LYS A 22 12.940 -4.406 0.176 1.00 0.00 C ATOM 282 NZ LYS A 22 12.396 -5.025 1.410 1.00 0.00 N ATOM 0 H LYS A 22 8.451 -2.210 -0.030 1.00 0.00 H new ATOM 0 HA LYS A 22 9.883 -0.996 -2.144 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.102 -3.895 -1.701 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.321 -3.325 -2.823 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.434 -2.215 -0.712 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.398 -3.283 0.215 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.355 -5.250 -1.012 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.413 -4.170 -1.898 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.791 -4.990 -0.174 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.312 -3.408 0.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.082 -5.710 1.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.219 -4.286 2.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.505 -5.513 1.190 1.00 0.00 H new ATOM 296 N ASN A 23 7.063 -2.420 -3.174 1.00 0.00 N ATOM 297 CA ASN A 23 5.969 -2.302 -4.158 1.00 0.00 C ATOM 298 C ASN A 23 4.660 -2.913 -3.595 1.00 0.00 C ATOM 299 O ASN A 23 4.701 -3.638 -2.599 1.00 0.00 O ATOM 300 CB ASN A 23 6.393 -2.962 -5.494 1.00 0.00 C ATOM 301 CG ASN A 23 5.624 -2.474 -6.718 1.00 0.00 C ATOM 302 OD1 ASN A 23 4.631 -1.764 -6.627 1.00 0.00 O ATOM 303 ND2 ASN A 23 6.052 -2.843 -7.900 1.00 0.00 N ATOM 0 H ASN A 23 6.900 -3.155 -2.486 1.00 0.00 H new ATOM 0 HA ASN A 23 5.769 -1.248 -4.354 1.00 0.00 H new ATOM 0 HB2 ASN A 23 7.456 -2.779 -5.653 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.265 -4.041 -5.407 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.558 -2.539 -8.739 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.879 -3.435 -7.981 1.00 0.00 H new ATOM 310 N GLY A 24 3.518 -2.635 -4.226 1.00 0.00 N ATOM 311 CA GLY A 24 2.180 -3.095 -3.831 1.00 0.00 C ATOM 312 C GLY A 24 1.066 -2.671 -4.800 1.00 0.00 C ATOM 313 O GLY A 24 1.292 -1.826 -5.672 1.00 0.00 O ATOM 0 H GLY A 24 3.497 -2.056 -5.066 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.188 -4.182 -3.755 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.952 -2.708 -2.838 1.00 0.00 H new ATOM 317 N LYS A 25 -0.128 -3.257 -4.631 1.00 0.00 N ATOM 318 CA LYS A 25 -1.366 -2.988 -5.395 1.00 0.00 C ATOM 319 C LYS A 25 -2.628 -3.121 -4.525 1.00 0.00 C ATOM 320 O LYS A 25 -2.568 -3.723 -3.457 1.00 0.00 O ATOM 321 CB LYS A 25 -1.448 -3.956 -6.592 1.00 0.00 C ATOM 322 CG LYS A 25 -0.609 -3.469 -7.780 1.00 0.00 C ATOM 323 CD LYS A 25 -1.009 -4.200 -9.066 1.00 0.00 C ATOM 324 CE LYS A 25 -0.217 -3.617 -10.237 1.00 0.00 C ATOM 325 NZ LYS A 25 -0.715 -4.110 -11.540 1.00 0.00 N ATOM 0 H LYS A 25 -0.269 -3.973 -3.918 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.324 -1.957 -5.746 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.103 -4.943 -6.285 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.488 -4.063 -6.902 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.744 -2.395 -7.910 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.449 -3.635 -7.576 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.809 -5.267 -8.970 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.079 -4.091 -9.244 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.280 -2.529 -10.212 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.836 -3.878 -10.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.152 -3.691 -12.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.631 -5.146 -11.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.713 -3.839 -11.655 1.00 0.00 H new ATOM 339 N CYS A 26 -3.779 -2.623 -4.988 1.00 0.00 N ATOM 340 CA CYS A 26 -5.089 -2.810 -4.342 1.00 0.00 C ATOM 341 C CYS A 26 -6.037 -3.735 -5.137 1.00 0.00 C ATOM 342 O CYS A 26 -6.003 -3.765 -6.374 1.00 0.00 O ATOM 343 CB CYS A 26 -5.749 -1.451 -4.071 1.00 0.00 C ATOM 344 SG CYS A 26 -4.829 -0.342 -2.974 1.00 0.00 S ATOM 0 H CYS A 26 -3.831 -2.066 -5.841 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.901 -3.315 -3.394 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.903 -0.945 -5.024 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.735 -1.625 -3.639 1.00 0.00 H new ATOM 349 N MET A 27 -6.908 -4.472 -4.428 1.00 0.00 N ATOM 350 CA MET A 27 -7.824 -5.469 -5.025 1.00 0.00 C ATOM 351 C MET A 27 -9.302 -5.031 -4.995 1.00 0.00 C ATOM 352 O MET A 27 -9.953 -4.988 -6.042 1.00 0.00 O ATOM 353 CB MET A 27 -7.637 -6.858 -4.375 1.00 0.00 C ATOM 354 CG MET A 27 -6.179 -7.329 -4.271 1.00 0.00 C ATOM 355 SD MET A 27 -5.292 -7.429 -5.848 1.00 0.00 S ATOM 356 CE MET A 27 -3.693 -8.065 -5.277 1.00 0.00 C ATOM 0 H MET A 27 -7.000 -4.395 -3.415 1.00 0.00 H new ATOM 0 HA MET A 27 -7.551 -5.542 -6.078 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.069 -6.837 -3.375 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.201 -7.592 -4.951 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.640 -6.650 -3.611 1.00 0.00 H new ATOM 0 HG3 MET A 27 -6.163 -8.312 -3.800 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.130 -8.451 -6.127 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.130 -7.261 -4.804 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.856 -8.866 -4.556 1.00 0.00 H new ATOM 366 N ASN A 28 -9.822 -4.664 -3.817 1.00 0.00 N ATOM 367 CA ASN A 28 -11.190 -4.177 -3.582 1.00 0.00 C ATOM 368 C ASN A 28 -11.165 -2.800 -2.891 1.00 0.00 C ATOM 369 O ASN A 28 -11.378 -1.777 -3.548 1.00 0.00 O ATOM 370 CB ASN A 28 -11.990 -5.262 -2.830 1.00 0.00 C ATOM 371 CG ASN A 28 -13.282 -4.753 -2.205 1.00 0.00 C ATOM 372 OD1 ASN A 28 -14.133 -4.163 -2.850 1.00 0.00 O ATOM 373 ND2 ASN A 28 -13.458 -4.915 -0.917 1.00 0.00 N ATOM 0 H ASN A 28 -9.274 -4.700 -2.958 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.710 -4.007 -4.525 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -12.226 -6.070 -3.522 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.361 -5.686 -2.047 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -14.298 -4.550 -0.467 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.756 -5.406 -0.364 1.00 0.00 H new ATOM 380 N ARG A 29 -10.841 -2.752 -1.591 1.00 0.00 N ATOM 381 CA ARG A 29 -10.547 -1.506 -0.849 1.00 0.00 C ATOM 382 C ARG A 29 -9.318 -1.597 0.054 1.00 0.00 C ATOM 383 O ARG A 29 -9.008 -0.631 0.746 1.00 0.00 O ATOM 384 CB ARG A 29 -11.775 -0.980 -0.080 1.00 0.00 C ATOM 385 CG ARG A 29 -12.319 -1.955 0.979 1.00 0.00 C ATOM 386 CD ARG A 29 -13.333 -1.282 1.916 1.00 0.00 C ATOM 387 NE ARG A 29 -14.642 -1.052 1.280 1.00 0.00 N ATOM 388 CZ ARG A 29 -15.646 -0.357 1.782 1.00 0.00 C ATOM 389 NH1 ARG A 29 -15.546 0.315 2.894 1.00 0.00 N ATOM 390 NH2 ARG A 29 -16.784 -0.341 1.155 1.00 0.00 N ATOM 0 H ARG A 29 -10.773 -3.589 -1.011 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.298 -0.774 -1.617 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -11.510 -0.042 0.408 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -12.568 -0.756 -0.793 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -12.792 -2.802 0.482 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.491 -2.351 1.566 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -13.470 -1.904 2.801 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -12.928 -0.329 2.256 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.787 -1.471 0.361 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.667 0.317 3.411 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -16.347 0.839 3.247 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.894 -0.862 0.285 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -17.567 0.192 1.533 1.00 0.00 H new ATOM 404 N LYS A 30 -8.592 -2.714 0.022 1.00 0.00 N ATOM 405 CA LYS A 30 -7.338 -2.916 0.752 1.00 0.00 C ATOM 406 C LYS A 30 -6.133 -3.014 -0.174 1.00 0.00 C ATOM 407 O LYS A 30 -6.248 -3.200 -1.384 1.00 0.00 O ATOM 408 CB LYS A 30 -7.457 -4.117 1.703 1.00 0.00 C ATOM 409 CG LYS A 30 -8.283 -3.767 2.944 1.00 0.00 C ATOM 410 CD LYS A 30 -8.244 -4.940 3.926 1.00 0.00 C ATOM 411 CE LYS A 30 -8.828 -4.531 5.281 1.00 0.00 C ATOM 412 NZ LYS A 30 -8.004 -5.058 6.386 1.00 0.00 N ATOM 0 H LYS A 30 -8.867 -3.528 -0.528 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.160 -2.030 1.362 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.921 -4.953 1.179 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.462 -4.443 2.006 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.887 -2.869 3.417 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.313 -3.550 2.660 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.808 -5.780 3.520 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.216 -5.279 4.055 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.881 -3.444 5.347 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.848 -4.905 5.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.454 -4.827 7.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.919 -6.090 6.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.058 -4.628 6.349 1.00 0.00 H new ATOM 426 N CYS A 31 -4.977 -2.817 0.442 1.00 0.00 N ATOM 427 CA CYS A 31 -3.645 -2.853 -0.143 1.00 0.00 C ATOM 428 C CYS A 31 -2.959 -4.197 0.143 1.00 0.00 C ATOM 429 O CYS A 31 -2.949 -4.674 1.282 1.00 0.00 O ATOM 430 CB CYS A 31 -2.887 -1.685 0.487 1.00 0.00 C ATOM 431 SG CYS A 31 -1.076 -1.706 0.504 1.00 0.00 S ATOM 0 H CYS A 31 -4.943 -2.612 1.441 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.675 -2.760 -1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.199 -0.777 -0.029 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.223 -1.596 1.520 1.00 0.00 H new ATOM 436 N LYS A 32 -2.345 -4.778 -0.888 1.00 0.00 N ATOM 437 CA LYS A 32 -1.510 -5.964 -0.848 1.00 0.00 C ATOM 438 C LYS A 32 -0.101 -5.571 -1.304 1.00 0.00 C ATOM 439 O LYS A 32 0.161 -5.332 -2.484 1.00 0.00 O ATOM 440 CB LYS A 32 -2.194 -7.043 -1.709 1.00 0.00 C ATOM 441 CG LYS A 32 -1.319 -8.259 -2.025 1.00 0.00 C ATOM 442 CD LYS A 32 -0.707 -8.914 -0.782 1.00 0.00 C ATOM 443 CE LYS A 32 0.397 -9.852 -1.252 1.00 0.00 C ATOM 444 NZ LYS A 32 1.377 -10.084 -0.171 1.00 0.00 N ATOM 0 H LYS A 32 -2.428 -4.402 -1.833 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.397 -6.386 0.151 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.093 -7.383 -1.195 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.515 -6.590 -2.647 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.917 -8.998 -2.558 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.517 -7.954 -2.697 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.305 -8.157 -0.109 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.466 -9.464 -0.226 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.035 -10.801 -1.568 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.899 -9.425 -2.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.924 -10.944 -0.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.022 -9.271 -0.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.876 -10.200 0.733 1.00 0.00 H new ATOM 458 N CYS A 33 0.808 -5.484 -0.342 1.00 0.00 N ATOM 459 CA CYS A 33 2.229 -5.230 -0.552 1.00 0.00 C ATOM 460 C CYS A 33 2.966 -6.494 -1.011 1.00 0.00 C ATOM 461 O CYS A 33 2.574 -7.613 -0.671 1.00 0.00 O ATOM 462 CB CYS A 33 2.798 -4.623 0.732 1.00 0.00 C ATOM 463 SG CYS A 33 2.201 -2.927 0.942 1.00 0.00 S ATOM 0 H CYS A 33 0.568 -5.592 0.643 1.00 0.00 H new ATOM 0 HA CYS A 33 2.373 -4.516 -1.363 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.504 -5.228 1.590 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.887 -4.631 0.694 1.00 0.00 H new ATOM 468 N TYR A 34 4.006 -6.310 -1.830 1.00 0.00 N ATOM 469 CA TYR A 34 4.706 -7.397 -2.518 1.00 0.00 C ATOM 470 C TYR A 34 5.983 -7.860 -1.795 1.00 0.00 C ATOM 471 O TYR A 34 6.172 -9.060 -1.579 1.00 0.00 O ATOM 472 CB TYR A 34 5.077 -6.953 -3.944 1.00 0.00 C ATOM 473 CG TYR A 34 3.994 -6.785 -5.002 1.00 0.00 C ATOM 474 CD1 TYR A 34 2.608 -6.824 -4.724 1.00 0.00 C ATOM 475 CD2 TYR A 34 4.423 -6.606 -6.331 1.00 0.00 C ATOM 476 CE1 TYR A 34 1.671 -6.709 -5.773 1.00 0.00 C ATOM 477 CE2 TYR A 34 3.494 -6.507 -7.379 1.00 0.00 C ATOM 478 CZ TYR A 34 2.114 -6.576 -7.104 1.00 0.00 C ATOM 479 OH TYR A 34 1.221 -6.550 -8.123 1.00 0.00 O ATOM 0 H TYR A 34 4.390 -5.388 -2.036 1.00 0.00 H new ATOM 0 HA TYR A 34 4.019 -8.243 -2.533 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.597 -5.999 -3.860 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.796 -7.675 -4.330 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.266 -6.942 -3.706 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.479 -6.544 -6.547 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.613 -6.723 -5.555 1.00 0.00 H new ATOM 0 HE2 TYR A 34 3.837 -6.378 -8.395 1.00 0.00 H new ATOM 0 HH TYR A 34 1.698 -6.452 -8.973 1.00 0.00 H new ATOM 489 N TYR A 35 6.881 -6.930 -1.447 1.00 0.00 N ATOM 490 CA TYR A 35 8.251 -7.243 -0.988 1.00 0.00 C ATOM 491 C TYR A 35 8.670 -6.559 0.334 1.00 0.00 C ATOM 492 O TYR A 35 9.858 -6.332 0.565 1.00 0.00 O ATOM 493 CB TYR A 35 9.255 -7.007 -2.139 1.00 0.00 C ATOM 494 CG TYR A 35 8.835 -7.522 -3.508 1.00 0.00 C ATOM 495 CD1 TYR A 35 8.616 -8.898 -3.702 1.00 0.00 C ATOM 496 CD2 TYR A 35 8.662 -6.632 -4.589 1.00 0.00 C ATOM 497 CE1 TYR A 35 8.189 -9.383 -4.953 1.00 0.00 C ATOM 498 CE2 TYR A 35 8.244 -7.114 -5.846 1.00 0.00 C ATOM 499 CZ TYR A 35 7.989 -8.492 -6.025 1.00 0.00 C ATOM 500 OH TYR A 35 7.565 -8.967 -7.226 1.00 0.00 O ATOM 0 H TYR A 35 6.681 -5.930 -1.474 1.00 0.00 H new ATOM 0 HA TYR A 35 8.259 -8.301 -0.725 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.442 -5.936 -2.218 1.00 0.00 H new ATOM 0 HB3 TYR A 35 10.201 -7.477 -1.871 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.776 -9.587 -2.886 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.851 -5.577 -4.453 1.00 0.00 H new ATOM 0 HE1 TYR A 35 8.015 -10.440 -5.091 1.00 0.00 H new ATOM 0 HE2 TYR A 35 8.119 -6.430 -6.672 1.00 0.00 H new ATOM 0 HH TYR A 35 7.475 -8.224 -7.859 1.00 0.00 H new ATOM 510 N CYS A 36 7.715 -6.184 1.193 1.00 0.00 N ATOM 511 CA CYS A 36 7.952 -5.513 2.469 1.00 0.00 C ATOM 512 C CYS A 36 7.049 -6.001 3.622 1.00 0.00 C ATOM 513 O CYS A 36 7.116 -5.449 4.742 1.00 0.00 O ATOM 514 CB CYS A 36 7.795 -4.023 2.178 1.00 0.00 C ATOM 515 SG CYS A 36 6.087 -3.423 2.225 1.00 0.00 S ATOM 516 OXT CYS A 36 6.241 -6.940 3.429 1.00 0.00 O ATOM 0 H CYS A 36 6.725 -6.346 1.010 1.00 0.00 H new ATOM 0 HA CYS A 36 8.949 -5.749 2.841 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.384 -3.460 2.902 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.214 -3.812 1.194 1.00 0.00 H new