USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 LYS NZ :NH3+ 170:sc= 0.967 (180deg=-0.375) USER MOD Set 1.2: A 35 TYR OH : rot 180:sc= 0.955 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00361 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.33 X(o=-0.33,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -66:sc= 1.49 USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.151 K(o=-0.15,f=-5.4!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc=-0.00237 K(o=-0.0024,f=-0.77) USER MOD Single : A 30 LYS NZ :NH3+ 167:sc= 0.854 (180deg=0.388) USER MOD Single : A 31 THR OG1 : rot 3:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 47 N ILE A 4 -3.863 -6.249 1.132 1.00 0.00 N ATOM 48 CA ILE A 4 -3.147 -5.563 2.189 1.00 0.00 C ATOM 49 C ILE A 4 -4.096 -4.604 2.897 1.00 0.00 C ATOM 50 O ILE A 4 -4.489 -3.582 2.337 1.00 0.00 O ATOM 51 CB ILE A 4 -1.939 -4.776 1.638 1.00 0.00 C ATOM 52 CG1 ILE A 4 -1.012 -5.707 0.851 1.00 0.00 C ATOM 53 CG2 ILE A 4 -1.180 -4.104 2.775 1.00 0.00 C ATOM 54 CD1 ILE A 4 0.149 -4.994 0.189 1.00 0.00 C ATOM 0 HA ILE A 4 -2.772 -6.311 2.887 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.306 -4.002 0.964 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.622 -6.470 1.524 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.593 -6.223 0.087 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.331 -3.553 2.370 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -1.843 -3.415 3.298 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.822 -4.862 3.471 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.761 -5.718 -0.349 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.232 -4.250 -0.510 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.755 -4.501 0.949 1.00 0.00 H new ATOM 66 N ARG A 5 -4.496 -4.961 4.106 1.00 0.00 N ATOM 67 CA ARG A 5 -5.415 -4.135 4.871 1.00 0.00 C ATOM 68 C ARG A 5 -4.696 -2.937 5.473 1.00 0.00 C ATOM 69 O ARG A 5 -3.535 -3.029 5.874 1.00 0.00 O ATOM 70 CB ARG A 5 -6.097 -4.950 5.970 1.00 0.00 C ATOM 71 CG ARG A 5 -7.200 -5.862 5.455 1.00 0.00 C ATOM 72 CD ARG A 5 -8.284 -5.068 4.741 1.00 0.00 C ATOM 73 NE ARG A 5 -9.454 -5.885 4.422 1.00 0.00 N ATOM 74 CZ ARG A 5 -10.320 -5.603 3.451 1.00 0.00 C ATOM 75 NH1 ARG A 5 -10.133 -4.552 2.663 1.00 0.00 N ATOM 76 NH2 ARG A 5 -11.378 -6.380 3.266 1.00 0.00 N ATOM 0 H ARG A 5 -4.200 -5.815 4.578 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.181 -3.770 4.187 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.347 -5.553 6.482 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.516 -4.268 6.710 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.777 -6.599 4.773 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.638 -6.413 6.287 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.589 -4.230 5.368 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.877 -4.647 3.822 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.617 -6.724 4.979 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.320 -3.951 2.798 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.802 -4.345 1.922 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.527 -7.191 3.867 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.044 -6.167 2.523 1.00 0.00 H new ATOM 90 N CYS A 6 -5.393 -1.813 5.526 1.00 0.00 N ATOM 91 CA CYS A 6 -4.812 -0.581 6.022 1.00 0.00 C ATOM 92 C CYS A 6 -5.831 0.238 6.798 1.00 0.00 C ATOM 93 O CYS A 6 -6.983 0.385 6.383 1.00 0.00 O ATOM 94 CB CYS A 6 -4.280 0.245 4.852 1.00 0.00 C ATOM 95 SG CYS A 6 -5.490 0.495 3.504 1.00 0.00 S ATOM 0 H CYS A 6 -6.366 -1.731 5.230 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.996 -0.840 6.697 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.960 1.218 5.224 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.396 -0.247 4.446 1.00 0.00 H new ATOM 100 N GLY A 7 -5.413 0.736 7.951 1.00 0.00 N ATOM 101 CA GLY A 7 -6.204 1.713 8.665 1.00 0.00 C ATOM 102 C GLY A 7 -5.973 3.098 8.098 1.00 0.00 C ATOM 103 O GLY A 7 -6.849 3.961 8.155 1.00 0.00 O ATOM 0 H GLY A 7 -4.537 0.479 8.406 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.261 1.456 8.594 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.943 1.698 9.723 1.00 0.00 H new ATOM 107 N GLY A 8 -4.794 3.284 7.519 1.00 0.00 N ATOM 108 CA GLY A 8 -4.440 4.547 6.909 1.00 0.00 C ATOM 109 C GLY A 8 -3.488 4.359 5.750 1.00 0.00 C ATOM 110 O GLY A 8 -3.069 3.238 5.472 1.00 0.00 O ATOM 0 H GLY A 8 -4.068 2.570 7.462 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.343 5.049 6.561 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.982 5.196 7.655 1.00 0.00 H new ATOM 114 N SER A 9 -3.126 5.448 5.084 1.00 0.00 N ATOM 115 CA SER A 9 -2.184 5.387 3.974 1.00 0.00 C ATOM 116 C SER A 9 -0.782 5.114 4.501 1.00 0.00 C ATOM 117 O SER A 9 0.025 4.454 3.847 1.00 0.00 O ATOM 118 CB SER A 9 -2.223 6.692 3.177 1.00 0.00 C ATOM 119 OG SER A 9 -2.078 7.817 4.027 1.00 0.00 O ATOM 0 H SER A 9 -3.471 6.385 5.293 1.00 0.00 H new ATOM 0 HA SER A 9 -2.467 4.573 3.307 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.427 6.690 2.433 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.166 6.762 2.635 1.00 0.00 H new ATOM 0 HG SER A 9 -2.105 8.637 3.491 1.00 0.00 H new ATOM 125 N ARG A 10 -0.518 5.591 5.714 1.00 0.00 N ATOM 126 CA ARG A 10 0.765 5.367 6.371 1.00 0.00 C ATOM 127 C ARG A 10 0.905 3.900 6.754 1.00 0.00 C ATOM 128 O ARG A 10 2.001 3.412 7.029 1.00 0.00 O ATOM 129 CB ARG A 10 0.876 6.241 7.616 1.00 0.00 C ATOM 130 CG ARG A 10 0.667 7.720 7.341 1.00 0.00 C ATOM 131 CD ARG A 10 0.750 8.534 8.617 1.00 0.00 C ATOM 132 NE ARG A 10 -0.154 8.027 9.647 1.00 0.00 N ATOM 133 CZ ARG A 10 -0.260 8.544 10.865 1.00 0.00 C ATOM 134 NH1 ARG A 10 0.447 9.619 11.202 1.00 0.00 N ATOM 135 NH2 ARG A 10 -1.082 7.985 11.741 1.00 0.00 N ATOM 0 H ARG A 10 -1.180 6.138 6.264 1.00 0.00 H new ATOM 0 HA ARG A 10 1.565 5.632 5.680 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.141 5.909 8.350 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.860 6.099 8.063 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.419 8.070 6.634 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.306 7.871 6.873 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.773 8.518 8.992 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.507 9.574 8.400 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.741 7.225 9.415 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.074 10.050 10.523 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.362 10.012 12.139 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.627 7.164 11.477 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.170 8.376 12.679 1.00 0.00 H new ATOM 149 N ASP A 11 -0.224 3.203 6.743 1.00 0.00 N ATOM 150 CA ASP A 11 -0.272 1.785 7.074 1.00 0.00 C ATOM 151 C ASP A 11 0.048 0.962 5.842 1.00 0.00 C ATOM 152 O ASP A 11 0.170 -0.262 5.898 1.00 0.00 O ATOM 153 CB ASP A 11 -1.654 1.415 7.620 1.00 0.00 C ATOM 154 CG ASP A 11 -1.863 1.892 9.041 1.00 0.00 C ATOM 155 OD1 ASP A 11 -1.864 3.120 9.270 1.00 0.00 O ATOM 156 OD2 ASP A 11 -2.036 1.037 9.936 1.00 0.00 O ATOM 0 H ASP A 11 -1.131 3.604 6.505 1.00 0.00 H new ATOM 0 HA ASP A 11 0.470 1.572 7.844 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.422 1.847 6.979 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.778 0.333 7.582 1.00 0.00 H new ATOM 161 N CYS A 12 0.197 1.662 4.733 1.00 0.00 N ATOM 162 CA CYS A 12 0.482 1.045 3.456 1.00 0.00 C ATOM 163 C CYS A 12 1.939 1.232 3.071 1.00 0.00 C ATOM 164 O CYS A 12 2.450 0.536 2.197 1.00 0.00 O ATOM 165 CB CYS A 12 -0.420 1.653 2.390 1.00 0.00 C ATOM 166 SG CYS A 12 -2.168 1.214 2.579 1.00 0.00 S ATOM 0 H CYS A 12 0.123 2.679 4.695 1.00 0.00 H new ATOM 0 HA CYS A 12 0.290 -0.025 3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.322 2.738 2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.077 1.328 1.408 1.00 0.00 H new ATOM 171 N TYR A 13 2.613 2.168 3.731 1.00 0.00 N ATOM 172 CA TYR A 13 4.004 2.450 3.417 1.00 0.00 C ATOM 173 C TYR A 13 4.868 1.227 3.665 1.00 0.00 C ATOM 174 O TYR A 13 5.605 0.820 2.785 1.00 0.00 O ATOM 175 CB TYR A 13 4.534 3.634 4.229 1.00 0.00 C ATOM 176 CG TYR A 13 3.792 4.938 4.000 1.00 0.00 C ATOM 177 CD1 TYR A 13 3.001 5.140 2.871 1.00 0.00 C ATOM 178 CD2 TYR A 13 3.890 5.975 4.921 1.00 0.00 C ATOM 179 CE1 TYR A 13 2.330 6.333 2.672 1.00 0.00 C ATOM 180 CE2 TYR A 13 3.222 7.168 4.727 1.00 0.00 C ATOM 181 CZ TYR A 13 2.445 7.343 3.603 1.00 0.00 C ATOM 182 OH TYR A 13 1.783 8.535 3.411 1.00 0.00 O ATOM 0 H TYR A 13 2.221 2.738 4.480 1.00 0.00 H new ATOM 0 HA TYR A 13 4.052 2.713 2.360 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.483 3.383 5.289 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.586 3.782 3.987 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.910 4.351 2.139 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.499 5.845 5.803 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.719 6.472 1.792 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.309 7.962 5.454 1.00 0.00 H new ATOM 0 HH TYR A 13 1.970 9.138 4.161 1.00 0.00 H new ATOM 192 N ARG A 14 4.750 0.627 4.846 1.00 0.00 N ATOM 193 CA ARG A 14 5.584 -0.521 5.206 1.00 0.00 C ATOM 194 C ARG A 14 5.556 -1.619 4.127 1.00 0.00 C ATOM 195 O ARG A 14 6.603 -1.955 3.583 1.00 0.00 O ATOM 196 CB ARG A 14 5.184 -1.069 6.584 1.00 0.00 C ATOM 197 CG ARG A 14 5.969 -2.300 7.028 1.00 0.00 C ATOM 198 CD ARG A 14 5.243 -3.590 6.676 1.00 0.00 C ATOM 199 NE ARG A 14 5.901 -4.769 7.238 1.00 0.00 N ATOM 200 CZ ARG A 14 5.272 -5.911 7.510 1.00 0.00 C ATOM 201 NH1 ARG A 14 3.970 -6.028 7.267 1.00 0.00 N ATOM 202 NH2 ARG A 14 5.938 -6.931 8.036 1.00 0.00 N ATOM 0 H ARG A 14 4.089 0.913 5.568 1.00 0.00 H new ATOM 0 HA ARG A 14 6.615 -0.174 5.266 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.317 -0.282 7.326 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.123 -1.317 6.568 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.951 -2.295 6.555 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.133 -2.258 8.105 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.218 -3.539 7.043 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.189 -3.689 5.592 1.00 0.00 H new ATOM 0 HE ARG A 14 6.901 -4.713 7.433 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.452 -5.243 6.872 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.489 -6.903 7.476 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.935 -6.842 8.233 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.453 -7.804 8.243 1.00 0.00 H new ATOM 216 N PRO A 15 4.377 -2.190 3.784 1.00 0.00 N ATOM 217 CA PRO A 15 4.294 -3.235 2.752 1.00 0.00 C ATOM 218 C PRO A 15 4.721 -2.735 1.377 1.00 0.00 C ATOM 219 O PRO A 15 5.596 -3.319 0.750 1.00 0.00 O ATOM 220 CB PRO A 15 2.814 -3.634 2.746 1.00 0.00 C ATOM 221 CG PRO A 15 2.096 -2.486 3.366 1.00 0.00 C ATOM 222 CD PRO A 15 3.049 -1.885 4.356 1.00 0.00 C ATOM 0 HA PRO A 15 4.965 -4.066 2.970 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.460 -3.818 1.732 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.652 -4.552 3.312 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.805 -1.755 2.612 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.181 -2.818 3.857 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.894 -0.811 4.461 1.00 0.00 H new ATOM 0 HD3 PRO A 15 2.928 -2.323 5.347 1.00 0.00 H new ATOM 230 N CYS A 16 4.129 -1.640 0.920 1.00 0.00 N ATOM 231 CA CYS A 16 4.366 -1.164 -0.437 1.00 0.00 C ATOM 232 C CYS A 16 5.807 -0.683 -0.625 1.00 0.00 C ATOM 233 O CYS A 16 6.388 -0.860 -1.701 1.00 0.00 O ATOM 234 CB CYS A 16 3.371 -0.059 -0.792 1.00 0.00 C ATOM 235 SG CYS A 16 1.631 -0.529 -0.504 1.00 0.00 S ATOM 0 H CYS A 16 3.485 -1.067 1.465 1.00 0.00 H new ATOM 0 HA CYS A 16 4.215 -2.003 -1.117 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.601 0.830 -0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.498 0.211 -1.840 1.00 0.00 H new ATOM 240 N GLN A 17 6.386 -0.095 0.420 1.00 0.00 N ATOM 241 CA GLN A 17 7.776 0.348 0.377 1.00 0.00 C ATOM 242 C GLN A 17 8.701 -0.863 0.378 1.00 0.00 C ATOM 243 O GLN A 17 9.724 -0.873 -0.300 1.00 0.00 O ATOM 244 CB GLN A 17 8.107 1.257 1.570 1.00 0.00 C ATOM 245 CG GLN A 17 9.440 1.967 1.442 1.00 0.00 C ATOM 246 CD GLN A 17 9.843 2.696 2.710 1.00 0.00 C ATOM 247 OE1 GLN A 17 10.503 2.129 3.580 1.00 0.00 O ATOM 248 NE2 GLN A 17 9.467 3.959 2.819 1.00 0.00 N ATOM 0 H GLN A 17 5.914 0.085 1.306 1.00 0.00 H new ATOM 0 HA GLN A 17 7.923 0.922 -0.538 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.318 2.001 1.679 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.109 0.659 2.481 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.211 1.240 1.186 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.389 2.680 0.619 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.920 4.394 2.076 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.724 4.498 3.646 1.00 0.00 H new ATOM 257 N LYS A 18 8.320 -1.887 1.133 1.00 0.00 N ATOM 258 CA LYS A 18 9.093 -3.123 1.210 1.00 0.00 C ATOM 259 C LYS A 18 9.009 -3.895 -0.110 1.00 0.00 C ATOM 260 O LYS A 18 9.984 -4.495 -0.561 1.00 0.00 O ATOM 261 CB LYS A 18 8.566 -3.991 2.356 1.00 0.00 C ATOM 262 CG LYS A 18 9.367 -5.260 2.601 1.00 0.00 C ATOM 263 CD LYS A 18 10.746 -4.958 3.162 1.00 0.00 C ATOM 264 CE LYS A 18 11.539 -6.232 3.385 1.00 0.00 C ATOM 265 NZ LYS A 18 12.883 -5.958 3.959 1.00 0.00 N ATOM 0 H LYS A 18 7.475 -1.886 1.704 1.00 0.00 H new ATOM 0 HA LYS A 18 10.137 -2.871 1.397 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.558 -3.398 3.271 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.532 -4.263 2.144 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.825 -5.903 3.295 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.468 -5.812 1.667 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.286 -4.306 2.475 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.648 -4.418 4.104 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.986 -6.891 4.055 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.650 -6.760 2.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.392 -6.855 4.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.421 -5.350 3.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.778 -5.477 4.875 1.00 0.00 H new ATOM 279 N ARG A 19 7.828 -3.869 -0.719 1.00 0.00 N ATOM 280 CA ARG A 19 7.578 -4.594 -1.961 1.00 0.00 C ATOM 281 C ARG A 19 8.260 -3.934 -3.155 1.00 0.00 C ATOM 282 O ARG A 19 8.973 -4.595 -3.909 1.00 0.00 O ATOM 283 CB ARG A 19 6.072 -4.691 -2.234 1.00 0.00 C ATOM 284 CG ARG A 19 5.301 -5.519 -1.217 1.00 0.00 C ATOM 285 CD ARG A 19 3.803 -5.483 -1.488 1.00 0.00 C ATOM 286 NE ARG A 19 3.451 -6.020 -2.805 1.00 0.00 N ATOM 287 CZ ARG A 19 2.491 -6.925 -3.006 1.00 0.00 C ATOM 288 NH1 ARG A 19 1.836 -7.445 -1.980 1.00 0.00 N ATOM 289 NH2 ARG A 19 2.191 -7.321 -4.233 1.00 0.00 N ATOM 0 H ARG A 19 7.023 -3.349 -0.370 1.00 0.00 H new ATOM 0 HA ARG A 19 7.997 -5.592 -1.834 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.654 -3.685 -2.257 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.922 -5.122 -3.224 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.652 -6.551 -1.245 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.499 -5.142 -0.214 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.285 -6.054 -0.718 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.450 -4.455 -1.414 1.00 0.00 H new ATOM 0 HE ARG A 19 3.970 -5.682 -3.616 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.064 -7.154 -1.029 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.103 -8.136 -2.140 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.695 -6.934 -5.031 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.456 -8.013 -4.380 1.00 0.00 H new ATOM 303 N THR A 20 8.043 -2.635 -3.322 1.00 0.00 N ATOM 304 CA THR A 20 8.493 -1.941 -4.525 1.00 0.00 C ATOM 305 C THR A 20 9.825 -1.225 -4.308 1.00 0.00 C ATOM 306 O THR A 20 10.717 -1.270 -5.161 1.00 0.00 O ATOM 307 CB THR A 20 7.446 -0.906 -4.985 1.00 0.00 C ATOM 308 OG1 THR A 20 7.346 0.153 -4.020 1.00 0.00 O ATOM 309 CG2 THR A 20 6.081 -1.559 -5.159 1.00 0.00 C ATOM 0 H THR A 20 7.562 -2.043 -2.645 1.00 0.00 H new ATOM 0 HA THR A 20 8.625 -2.704 -5.292 1.00 0.00 H new ATOM 0 HB THR A 20 7.768 -0.500 -5.944 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.983 -0.202 -3.182 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.358 -0.810 -5.484 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.148 -2.348 -5.908 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.759 -1.987 -4.210 1.00 0.00 H new ATOM 317 N GLY A 21 9.955 -0.578 -3.157 1.00 0.00 N ATOM 318 CA GLY A 21 11.110 0.256 -2.891 1.00 0.00 C ATOM 319 C GLY A 21 10.706 1.652 -2.457 1.00 0.00 C ATOM 320 O GLY A 21 11.500 2.382 -1.865 1.00 0.00 O ATOM 0 H GLY A 21 9.275 -0.617 -2.398 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.720 -0.204 -2.114 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.728 0.318 -3.787 1.00 0.00 H new ATOM 324 N CYS A 22 9.465 2.019 -2.750 1.00 0.00 N ATOM 325 CA CYS A 22 8.939 3.326 -2.374 1.00 0.00 C ATOM 326 C CYS A 22 7.582 3.166 -1.693 1.00 0.00 C ATOM 327 O CYS A 22 6.820 2.260 -2.027 1.00 0.00 O ATOM 328 CB CYS A 22 8.815 4.228 -3.604 1.00 0.00 C ATOM 329 SG CYS A 22 10.390 4.541 -4.464 1.00 0.00 S ATOM 0 H CYS A 22 8.801 1.427 -3.249 1.00 0.00 H new ATOM 0 HA CYS A 22 9.631 3.794 -1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.116 3.773 -4.305 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.385 5.182 -3.299 1.00 0.00 H new ATOM 0 HG CYS A 22 10.179 5.311 -5.490 1.00 0.00 H new ATOM 334 N PRO A 23 7.264 4.042 -0.727 1.00 0.00 N ATOM 335 CA PRO A 23 6.054 3.922 0.094 1.00 0.00 C ATOM 336 C PRO A 23 4.797 4.442 -0.599 1.00 0.00 C ATOM 337 O PRO A 23 3.720 4.437 -0.006 1.00 0.00 O ATOM 338 CB PRO A 23 6.387 4.790 1.304 1.00 0.00 C ATOM 339 CG PRO A 23 7.272 5.857 0.764 1.00 0.00 C ATOM 340 CD PRO A 23 8.066 5.224 -0.349 1.00 0.00 C ATOM 0 HA PRO A 23 5.824 2.882 0.325 1.00 0.00 H new ATOM 0 HB2 PRO A 23 5.486 5.210 1.751 1.00 0.00 H new ATOM 0 HB3 PRO A 23 6.889 4.213 2.080 1.00 0.00 H new ATOM 0 HG2 PRO A 23 6.686 6.698 0.394 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.932 6.245 1.540 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.192 5.907 -1.189 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.065 4.940 -0.017 1.00 0.00 H new ATOM 348 N ASN A 24 4.948 4.896 -1.842 1.00 0.00 N ATOM 349 CA ASN A 24 3.830 5.430 -2.620 1.00 0.00 C ATOM 350 C ASN A 24 2.691 4.419 -2.690 1.00 0.00 C ATOM 351 O ASN A 24 2.775 3.427 -3.419 1.00 0.00 O ATOM 352 CB ASN A 24 4.256 5.781 -4.056 1.00 0.00 C ATOM 353 CG ASN A 24 5.457 6.711 -4.139 1.00 0.00 C ATOM 354 OD1 ASN A 24 6.349 6.690 -3.289 1.00 0.00 O ATOM 355 ND2 ASN A 24 5.489 7.528 -5.177 1.00 0.00 N ATOM 0 H ASN A 24 5.841 4.905 -2.335 1.00 0.00 H new ATOM 0 HA ASN A 24 3.497 6.336 -2.113 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.486 4.859 -4.590 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.414 6.246 -4.570 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.272 8.171 -5.296 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.731 7.515 -5.859 1.00 0.00 H new ATOM 362 N ALA A 25 1.640 4.666 -1.925 1.00 0.00 N ATOM 363 CA ALA A 25 0.485 3.787 -1.909 1.00 0.00 C ATOM 364 C ALA A 25 -0.771 4.539 -1.507 1.00 0.00 C ATOM 365 O ALA A 25 -0.706 5.605 -0.893 1.00 0.00 O ATOM 366 CB ALA A 25 0.721 2.624 -0.963 1.00 0.00 C ATOM 0 H ALA A 25 1.564 5.472 -1.305 1.00 0.00 H new ATOM 0 HA ALA A 25 0.342 3.402 -2.919 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.153 1.973 -0.961 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.593 2.059 -1.292 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.893 3.003 0.044 1.00 0.00 H new ATOM 372 N LYS A 26 -1.912 3.982 -1.870 1.00 0.00 N ATOM 373 CA LYS A 26 -3.197 4.546 -1.503 1.00 0.00 C ATOM 374 C LYS A 26 -4.000 3.526 -0.710 1.00 0.00 C ATOM 375 O LYS A 26 -4.163 2.388 -1.146 1.00 0.00 O ATOM 376 CB LYS A 26 -3.982 4.946 -2.754 1.00 0.00 C ATOM 377 CG LYS A 26 -3.305 6.010 -3.605 1.00 0.00 C ATOM 378 CD LYS A 26 -3.986 6.142 -4.956 1.00 0.00 C ATOM 379 CE LYS A 26 -3.338 7.214 -5.817 1.00 0.00 C ATOM 380 NZ LYS A 26 -3.671 8.586 -5.354 1.00 0.00 N ATOM 0 H LYS A 26 -1.974 3.129 -2.426 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.025 5.433 -0.893 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.145 4.058 -3.365 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.964 5.310 -2.452 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.332 6.968 -3.085 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.255 5.754 -3.747 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.947 5.185 -5.477 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.039 6.382 -4.809 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.256 7.082 -5.805 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.663 7.093 -6.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.207 9.283 -5.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.701 8.724 -5.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.338 8.713 -4.377 1.00 0.00 H new ATOM 394 N CYS A 27 -4.486 3.927 0.450 1.00 0.00 N ATOM 395 CA CYS A 27 -5.356 3.065 1.238 1.00 0.00 C ATOM 396 C CYS A 27 -6.786 3.195 0.721 1.00 0.00 C ATOM 397 O CYS A 27 -7.614 3.896 1.303 1.00 0.00 O ATOM 398 CB CYS A 27 -5.274 3.432 2.726 1.00 0.00 C ATOM 399 SG CYS A 27 -6.242 2.352 3.834 1.00 0.00 S ATOM 0 H CYS A 27 -4.296 4.838 0.868 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.032 2.029 1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.229 3.404 3.036 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.617 4.459 2.852 1.00 0.00 H new ATOM 404 N ILE A 28 -7.054 2.537 -0.398 1.00 0.00 N ATOM 405 CA ILE A 28 -8.342 2.642 -1.062 1.00 0.00 C ATOM 406 C ILE A 28 -9.084 1.307 -1.011 1.00 0.00 C ATOM 407 O ILE A 28 -8.478 0.248 -1.162 1.00 0.00 O ATOM 408 CB ILE A 28 -8.178 3.107 -2.533 1.00 0.00 C ATOM 409 CG1 ILE A 28 -9.542 3.275 -3.209 1.00 0.00 C ATOM 410 CG2 ILE A 28 -7.308 2.133 -3.320 1.00 0.00 C ATOM 411 CD1 ILE A 28 -10.406 4.350 -2.583 1.00 0.00 C ATOM 0 H ILE A 28 -6.390 1.921 -0.867 1.00 0.00 H new ATOM 0 HA ILE A 28 -8.929 3.391 -0.531 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.680 4.077 -2.522 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.389 3.512 -4.262 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.075 2.325 -3.171 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.209 2.482 -4.348 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -6.321 2.073 -2.860 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -7.771 1.146 -3.315 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -11.355 4.410 -3.116 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -10.591 4.105 -1.537 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.894 5.310 -2.645 1.00 0.00 H new ATOM 423 N ASN A 29 -10.393 1.370 -0.775 1.00 0.00 N ATOM 424 CA ASN A 29 -11.227 0.174 -0.649 1.00 0.00 C ATOM 425 C ASN A 29 -10.739 -0.692 0.505 1.00 0.00 C ATOM 426 O ASN A 29 -10.897 -1.918 0.492 1.00 0.00 O ATOM 427 CB ASN A 29 -11.238 -0.634 -1.956 1.00 0.00 C ATOM 428 CG ASN A 29 -11.925 0.100 -3.092 1.00 0.00 C ATOM 429 OD1 ASN A 29 -12.852 0.882 -2.877 1.00 0.00 O ATOM 430 ND2 ASN A 29 -11.473 -0.144 -4.314 1.00 0.00 N ATOM 0 H ASN A 29 -10.904 2.246 -0.666 1.00 0.00 H new ATOM 0 HA ASN A 29 -12.248 0.494 -0.442 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.212 -0.864 -2.245 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.742 -1.585 -1.786 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.895 0.323 -5.117 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -10.703 -0.799 -4.452 1.00 0.00 H new ATOM 437 N LYS A 30 -10.134 -0.035 1.498 1.00 0.00 N ATOM 438 CA LYS A 30 -9.557 -0.712 2.655 1.00 0.00 C ATOM 439 C LYS A 30 -8.431 -1.654 2.239 1.00 0.00 C ATOM 440 O LYS A 30 -8.128 -2.623 2.935 1.00 0.00 O ATOM 441 CB LYS A 30 -10.635 -1.468 3.437 1.00 0.00 C ATOM 442 CG LYS A 30 -11.060 -0.758 4.709 1.00 0.00 C ATOM 443 CD LYS A 30 -9.982 -0.853 5.775 1.00 0.00 C ATOM 444 CE LYS A 30 -10.291 0.035 6.967 1.00 0.00 C ATOM 445 NZ LYS A 30 -9.237 -0.065 8.007 1.00 0.00 N ATOM 0 H LYS A 30 -10.032 0.980 1.520 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.132 0.050 3.308 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.507 -1.608 2.798 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.262 -2.461 3.690 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.270 0.289 4.492 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.985 -1.197 5.083 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.888 -1.887 6.106 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.021 -0.567 5.347 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.381 1.070 6.637 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.253 -0.249 7.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.357 0.703 8.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.314 -0.982 8.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.301 0.013 7.561 1.00 0.00 H new ATOM 459 N THR A 31 -7.816 -1.364 1.101 1.00 0.00 N ATOM 460 CA THR A 31 -6.696 -2.150 0.609 1.00 0.00 C ATOM 461 C THR A 31 -5.578 -1.237 0.128 1.00 0.00 C ATOM 462 O THR A 31 -5.829 -0.213 -0.509 1.00 0.00 O ATOM 463 CB THR A 31 -7.117 -3.086 -0.543 1.00 0.00 C ATOM 464 OG1 THR A 31 -7.825 -2.349 -1.548 1.00 0.00 O ATOM 465 CG2 THR A 31 -7.989 -4.222 -0.035 1.00 0.00 C ATOM 0 H THR A 31 -8.077 -0.584 0.498 1.00 0.00 H new ATOM 0 HA THR A 31 -6.343 -2.762 1.439 1.00 0.00 H new ATOM 0 HB THR A 31 -6.211 -3.511 -0.976 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.850 -1.401 -1.302 1.00 0.00 H new ATOM 0 HG21 THR A 31 -8.271 -4.865 -0.869 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.435 -4.804 0.702 1.00 0.00 H new ATOM 0 HG23 THR A 31 -8.887 -3.813 0.427 1.00 0.00 H new ATOM 473 N CYS A 32 -4.354 -1.598 0.453 1.00 0.00 N ATOM 474 CA CYS A 32 -3.198 -0.828 0.040 1.00 0.00 C ATOM 475 C CYS A 32 -2.926 -0.993 -1.445 1.00 0.00 C ATOM 476 O CYS A 32 -2.573 -2.076 -1.913 1.00 0.00 O ATOM 477 CB CYS A 32 -1.976 -1.242 0.850 1.00 0.00 C ATOM 478 SG CYS A 32 -2.110 -0.813 2.612 1.00 0.00 S ATOM 0 H CYS A 32 -4.133 -2.426 1.006 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.410 0.225 0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.831 -2.318 0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.091 -0.763 0.432 1.00 0.00 H new ATOM 483 N LYS A 33 -3.094 0.091 -2.178 1.00 0.00 N ATOM 484 CA LYS A 33 -2.820 0.109 -3.599 1.00 0.00 C ATOM 485 C LYS A 33 -1.435 0.702 -3.815 1.00 0.00 C ATOM 486 O LYS A 33 -1.267 1.921 -3.874 1.00 0.00 O ATOM 487 CB LYS A 33 -3.893 0.931 -4.314 1.00 0.00 C ATOM 488 CG LYS A 33 -4.157 0.515 -5.754 1.00 0.00 C ATOM 489 CD LYS A 33 -2.946 0.708 -6.651 1.00 0.00 C ATOM 490 CE LYS A 33 -3.277 0.392 -8.099 1.00 0.00 C ATOM 491 NZ LYS A 33 -4.322 1.304 -8.640 1.00 0.00 N ATOM 0 H LYS A 33 -3.424 0.981 -1.805 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.841 -0.900 -4.010 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.824 0.856 -3.752 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.597 1.980 -4.301 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.457 -0.533 -5.776 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.992 1.094 -6.148 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.593 1.736 -6.572 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.134 0.065 -6.313 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.374 0.474 -8.704 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.620 -0.640 -8.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.400 1.171 -9.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.236 1.089 -8.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.061 2.290 -8.437 1.00 0.00 H new ATOM 505 N CYS A 34 -0.451 -0.175 -3.894 1.00 0.00 N ATOM 506 CA CYS A 34 0.945 0.235 -3.956 1.00 0.00 C ATOM 507 C CYS A 34 1.344 0.652 -5.366 1.00 0.00 C ATOM 508 O CYS A 34 0.987 -0.003 -6.346 1.00 0.00 O ATOM 509 CB CYS A 34 1.847 -0.906 -3.489 1.00 0.00 C ATOM 510 SG CYS A 34 1.223 -1.795 -2.028 1.00 0.00 S ATOM 0 H CYS A 34 -0.592 -1.185 -3.917 1.00 0.00 H new ATOM 0 HA CYS A 34 1.066 1.095 -3.298 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.971 -1.615 -4.307 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.835 -0.505 -3.263 1.00 0.00 H new ATOM 515 N TYR A 35 2.075 1.752 -5.456 1.00 0.00 N ATOM 516 CA TYR A 35 2.652 2.193 -6.716 1.00 0.00 C ATOM 517 C TYR A 35 4.167 2.156 -6.630 1.00 0.00 C ATOM 518 O TYR A 35 4.847 1.728 -7.566 1.00 0.00 O ATOM 519 CB TYR A 35 2.193 3.612 -7.058 1.00 0.00 C ATOM 520 CG TYR A 35 0.726 3.708 -7.388 1.00 0.00 C ATOM 521 CD1 TYR A 35 0.262 3.401 -8.660 1.00 0.00 C ATOM 522 CD2 TYR A 35 -0.195 4.096 -6.428 1.00 0.00 C ATOM 523 CE1 TYR A 35 -1.080 3.480 -8.967 1.00 0.00 C ATOM 524 CE2 TYR A 35 -1.542 4.180 -6.727 1.00 0.00 C ATOM 525 CZ TYR A 35 -1.980 3.868 -7.999 1.00 0.00 C ATOM 526 OH TYR A 35 -3.322 3.942 -8.305 1.00 0.00 O ATOM 0 H TYR A 35 2.284 2.360 -4.664 1.00 0.00 H new ATOM 0 HA TYR A 35 2.313 1.519 -7.502 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.411 4.268 -6.216 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.772 3.978 -7.906 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.964 3.095 -9.422 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.145 4.336 -5.431 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.424 3.239 -9.962 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -2.248 4.488 -5.970 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.823 4.230 -7.513 1.00 0.00 H new