USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 357 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 51 SER OG : rot -134:sc= 0.801 USER MOD Set 1.2: A 52 HIS : no HE2:sc= -8.07! C(o=-7.3!,f=-11!) USER MOD Set 2.1: A 44 SER OG : rot -57:sc= 0.398 USER MOD Set 2.2: A 47 THR OG1 : rot -81:sc= 1.02 USER MOD Set 3.1: A 26 SER OG : rot 138:sc= 1.03 USER MOD Set 3.2: A 49 THR OG1 : rot -43:sc= -3.9! USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 0:sc= -1.04 USER MOD Single : A 13 LYS NZ :NH3+ 132:sc= -0.793 (180deg=-1.35) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0164 USER MOD Single : A 18 MET CE :methyl -160:sc= -0.0822 (180deg=-0.772) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.321 K(o=-0.32,f=-3.1!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.00198 USER MOD Single : A 31 TYR OH : rot 130:sc= -3.23! USER MOD Single : A 33 ASN : amide:sc= -0.17 K(o=-0.17,f=-5.7!) USER MOD Single : A 34 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.195) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= -2.76 K(o=-2.8,f=-3.5!) USER MOD Single : A 45 ASN : amide:sc= -0.0977 X(o=-0.098,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N VAL A 6 4.085 4.401 -3.820 1.00 0.00 N ATOM 41 CA VAL A 6 4.508 4.401 -2.390 1.00 0.00 C ATOM 42 C VAL A 6 5.884 3.745 -2.263 1.00 0.00 C ATOM 43 O VAL A 6 6.321 3.025 -3.139 1.00 0.00 O ATOM 44 CB VAL A 6 3.494 3.611 -1.561 1.00 0.00 C ATOM 45 CG1 VAL A 6 3.563 4.058 -0.098 1.00 0.00 C ATOM 46 CG2 VAL A 6 2.088 3.873 -2.102 1.00 0.00 C ATOM 0 HA VAL A 6 4.559 5.428 -2.027 1.00 0.00 H new ATOM 0 HB VAL A 6 3.724 2.547 -1.626 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.839 3.493 0.490 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.565 3.878 0.291 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.334 5.121 -0.031 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.362 3.312 -1.514 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.865 4.938 -2.034 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.034 3.556 -3.144 1.00 0.00 H new ATOM 56 N ASP A 7 6.567 3.984 -1.179 1.00 0.00 N ATOM 57 CA ASP A 7 7.910 3.369 -0.998 1.00 0.00 C ATOM 58 C ASP A 7 7.739 1.904 -0.588 1.00 0.00 C ATOM 59 O ASP A 7 6.983 1.586 0.308 1.00 0.00 O ATOM 60 CB ASP A 7 8.673 4.124 0.095 1.00 0.00 C ATOM 61 CG ASP A 7 9.887 3.305 0.537 1.00 0.00 C ATOM 62 OD1 ASP A 7 10.350 2.496 -0.249 1.00 0.00 O ATOM 63 OD2 ASP A 7 10.334 3.501 1.656 1.00 0.00 O ATOM 0 H ASP A 7 6.253 4.578 -0.411 1.00 0.00 H new ATOM 0 HA ASP A 7 8.470 3.424 -1.931 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.995 5.096 -0.278 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.018 4.310 0.946 1.00 0.00 H new ATOM 68 N CYS A 8 8.437 1.013 -1.234 1.00 0.00 N ATOM 69 CA CYS A 8 8.316 -0.428 -0.879 1.00 0.00 C ATOM 70 C CYS A 8 9.690 -0.972 -0.499 1.00 0.00 C ATOM 71 O CYS A 8 10.199 -1.865 -1.137 1.00 0.00 O ATOM 72 CB CYS A 8 7.773 -1.208 -2.078 1.00 0.00 C ATOM 73 SG CYS A 8 6.075 -0.687 -2.425 1.00 0.00 S ATOM 0 H CYS A 8 9.086 1.220 -1.993 1.00 0.00 H new ATOM 0 HA CYS A 8 7.633 -0.539 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.402 -1.036 -2.951 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.800 -2.278 -1.871 1.00 0.00 H new ATOM 78 N SER A 9 10.283 -0.433 0.537 1.00 0.00 N ATOM 79 CA SER A 9 11.630 -0.902 0.987 1.00 0.00 C ATOM 80 C SER A 9 11.704 -2.434 0.984 1.00 0.00 C ATOM 81 O SER A 9 11.501 -3.084 1.991 1.00 0.00 O ATOM 82 CB SER A 9 11.894 -0.391 2.402 1.00 0.00 C ATOM 83 OG SER A 9 13.283 -0.494 2.688 1.00 0.00 O ATOM 0 H SER A 9 9.886 0.321 1.097 1.00 0.00 H new ATOM 0 HA SER A 9 12.381 -0.515 0.298 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.568 0.645 2.493 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.319 -0.971 3.124 1.00 0.00 H new ATOM 0 HG SER A 9 13.455 -0.165 3.595 1.00 0.00 H new ATOM 89 N GLU A 10 12.007 -3.004 -0.147 1.00 0.00 N ATOM 90 CA GLU A 10 12.122 -4.491 -0.265 1.00 0.00 C ATOM 91 C GLU A 10 11.019 -5.174 0.541 1.00 0.00 C ATOM 92 O GLU A 10 11.212 -5.558 1.674 1.00 0.00 O ATOM 93 CB GLU A 10 13.490 -4.953 0.249 1.00 0.00 C ATOM 94 CG GLU A 10 14.028 -3.960 1.281 1.00 0.00 C ATOM 95 CD GLU A 10 15.478 -4.313 1.617 1.00 0.00 C ATOM 96 OE1 GLU A 10 15.763 -5.490 1.751 1.00 0.00 O ATOM 97 OE2 GLU A 10 16.277 -3.399 1.731 1.00 0.00 O ATOM 0 H GLU A 10 12.184 -2.496 -1.013 1.00 0.00 H new ATOM 0 HA GLU A 10 12.018 -4.764 -1.315 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.403 -5.943 0.697 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.189 -5.039 -0.583 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.971 -2.944 0.889 1.00 0.00 H new ATOM 0 HG3 GLU A 10 13.417 -3.989 2.183 1.00 0.00 H new ATOM 104 N TYR A 11 9.865 -5.328 -0.039 1.00 0.00 N ATOM 105 CA TYR A 11 8.739 -5.983 0.684 1.00 0.00 C ATOM 106 C TYR A 11 8.705 -7.476 0.357 1.00 0.00 C ATOM 107 O TYR A 11 9.429 -7.929 -0.508 1.00 0.00 O ATOM 108 CB TYR A 11 7.444 -5.299 0.256 1.00 0.00 C ATOM 109 CG TYR A 11 7.266 -4.099 1.139 1.00 0.00 C ATOM 110 CD1 TYR A 11 8.145 -3.025 1.004 1.00 0.00 C ATOM 111 CD2 TYR A 11 6.247 -4.061 2.097 1.00 0.00 C ATOM 112 CE1 TYR A 11 8.013 -1.907 1.823 1.00 0.00 C ATOM 113 CE2 TYR A 11 6.111 -2.937 2.922 1.00 0.00 C ATOM 114 CZ TYR A 11 6.994 -1.859 2.784 1.00 0.00 C ATOM 115 OH TYR A 11 6.861 -0.752 3.594 1.00 0.00 O ATOM 0 H TYR A 11 9.650 -5.027 -0.989 1.00 0.00 H new ATOM 0 HA TYR A 11 8.866 -5.885 1.762 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.493 -5.002 -0.792 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.598 -5.979 0.355 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.930 -3.061 0.263 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.568 -4.895 2.200 1.00 0.00 H new ATOM 0 HE1 TYR A 11 8.696 -1.077 1.718 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.326 -2.902 3.663 1.00 0.00 H new ATOM 0 HH TYR A 11 7.553 -0.096 3.368 1.00 0.00 H new ATOM 125 N PRO A 12 7.878 -8.208 1.065 1.00 0.00 N ATOM 126 CA PRO A 12 6.988 -7.672 2.123 1.00 0.00 C ATOM 127 C PRO A 12 7.736 -7.442 3.439 1.00 0.00 C ATOM 128 O PRO A 12 8.813 -7.960 3.658 1.00 0.00 O ATOM 129 CB PRO A 12 5.941 -8.776 2.295 1.00 0.00 C ATOM 130 CG PRO A 12 6.587 -10.082 1.774 1.00 0.00 C ATOM 131 CD PRO A 12 7.759 -9.666 0.867 1.00 0.00 C ATOM 0 HA PRO A 12 6.567 -6.703 1.854 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.652 -8.877 3.341 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.035 -8.542 1.736 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.938 -10.697 2.603 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.862 -10.678 1.220 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.679 -10.181 1.145 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.560 -9.910 -0.176 1.00 0.00 H new ATOM 139 N LYS A 13 7.154 -6.670 4.321 1.00 0.00 N ATOM 140 CA LYS A 13 7.797 -6.402 5.639 1.00 0.00 C ATOM 141 C LYS A 13 6.723 -6.447 6.733 1.00 0.00 C ATOM 142 O LYS A 13 5.780 -5.682 6.696 1.00 0.00 O ATOM 143 CB LYS A 13 8.435 -5.008 5.642 1.00 0.00 C ATOM 144 CG LYS A 13 9.094 -4.721 4.286 1.00 0.00 C ATOM 145 CD LYS A 13 10.411 -5.505 4.108 1.00 0.00 C ATOM 146 CE LYS A 13 10.996 -5.959 5.454 1.00 0.00 C ATOM 147 NZ LYS A 13 11.508 -4.776 6.201 1.00 0.00 N ATOM 0 H LYS A 13 6.254 -6.211 4.182 1.00 0.00 H new ATOM 0 HA LYS A 13 8.565 -7.154 5.820 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.677 -4.254 5.852 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.178 -4.943 6.436 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.404 -4.984 3.484 1.00 0.00 H new ATOM 0 HG3 LYS A 13 9.293 -3.653 4.198 1.00 0.00 H new ATOM 0 HD2 LYS A 13 10.232 -6.376 3.478 1.00 0.00 H new ATOM 0 HD3 LYS A 13 11.138 -4.880 3.589 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.232 -6.469 6.040 1.00 0.00 H new ATOM 0 HE3 LYS A 13 11.802 -6.674 5.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.160 -4.806 7.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 12.548 -4.790 6.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.174 -3.905 5.742 1.00 0.00 H new ATOM 161 N PRO A 14 6.894 -7.334 7.679 1.00 0.00 N ATOM 162 CA PRO A 14 5.948 -7.488 8.795 1.00 0.00 C ATOM 163 C PRO A 14 6.192 -6.412 9.859 1.00 0.00 C ATOM 164 O PRO A 14 5.642 -6.462 10.940 1.00 0.00 O ATOM 165 CB PRO A 14 6.268 -8.879 9.345 1.00 0.00 C ATOM 166 CG PRO A 14 7.717 -9.200 8.905 1.00 0.00 C ATOM 167 CD PRO A 14 8.039 -8.266 7.724 1.00 0.00 C ATOM 0 HA PRO A 14 4.907 -7.382 8.491 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.179 -8.897 10.431 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.571 -9.621 8.956 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.415 -9.040 9.727 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.809 -10.245 8.608 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.979 -7.736 7.880 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.137 -8.822 6.792 1.00 0.00 H new ATOM 175 N ALA A 15 7.012 -5.441 9.561 1.00 0.00 N ATOM 176 CA ALA A 15 7.288 -4.368 10.557 1.00 0.00 C ATOM 177 C ALA A 15 6.499 -3.110 10.185 1.00 0.00 C ATOM 178 O ALA A 15 6.997 -2.230 9.508 1.00 0.00 O ATOM 179 CB ALA A 15 8.784 -4.048 10.564 1.00 0.00 C ATOM 0 H ALA A 15 7.502 -5.345 8.672 1.00 0.00 H new ATOM 0 HA ALA A 15 6.985 -4.707 11.548 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.985 -3.263 11.293 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.346 -4.943 10.830 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.088 -3.710 9.574 1.00 0.00 H new ATOM 185 N CYS A 16 5.277 -3.015 10.627 1.00 0.00 N ATOM 186 CA CYS A 16 4.455 -1.809 10.309 1.00 0.00 C ATOM 187 C CYS A 16 3.498 -1.539 11.470 1.00 0.00 C ATOM 188 O CYS A 16 3.273 -2.385 12.312 1.00 0.00 O ATOM 189 CB CYS A 16 3.629 -2.028 9.032 1.00 0.00 C ATOM 190 SG CYS A 16 4.308 -3.390 8.048 1.00 0.00 S ATOM 0 H CYS A 16 4.809 -3.720 11.196 1.00 0.00 H new ATOM 0 HA CYS A 16 5.126 -0.964 10.155 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.594 -2.246 9.296 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.621 -1.114 8.438 1.00 0.00 H new ATOM 195 N THR A 17 2.923 -0.369 11.515 1.00 0.00 N ATOM 196 CA THR A 17 1.973 -0.053 12.615 1.00 0.00 C ATOM 197 C THR A 17 0.547 -0.198 12.093 1.00 0.00 C ATOM 198 O THR A 17 0.326 -0.527 10.945 1.00 0.00 O ATOM 199 CB THR A 17 2.198 1.383 13.096 1.00 0.00 C ATOM 200 OG1 THR A 17 3.215 1.990 12.311 1.00 0.00 O ATOM 201 CG2 THR A 17 2.624 1.369 14.565 1.00 0.00 C ATOM 0 H THR A 17 3.070 0.380 10.838 1.00 0.00 H new ATOM 0 HA THR A 17 2.135 -0.737 13.448 1.00 0.00 H new ATOM 0 HB THR A 17 1.273 1.951 12.994 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.359 2.910 12.617 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.784 2.391 14.907 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.843 0.903 15.166 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.549 0.802 14.670 1.00 0.00 H new ATOM 209 N MET A 18 -0.427 0.052 12.922 1.00 0.00 N ATOM 210 CA MET A 18 -1.835 -0.064 12.460 1.00 0.00 C ATOM 211 C MET A 18 -2.272 1.264 11.844 1.00 0.00 C ATOM 212 O MET A 18 -3.447 1.560 11.756 1.00 0.00 O ATOM 213 CB MET A 18 -2.737 -0.403 13.647 1.00 0.00 C ATOM 214 CG MET A 18 -2.863 -1.921 13.769 1.00 0.00 C ATOM 215 SD MET A 18 -4.266 -2.324 14.837 1.00 0.00 S ATOM 216 CE MET A 18 -3.594 -1.616 16.361 1.00 0.00 C ATOM 0 H MET A 18 -0.309 0.331 13.896 1.00 0.00 H new ATOM 0 HA MET A 18 -1.913 -0.855 11.714 1.00 0.00 H new ATOM 0 HB2 MET A 18 -2.322 0.014 14.565 1.00 0.00 H new ATOM 0 HB3 MET A 18 -3.721 0.045 13.510 1.00 0.00 H new ATOM 0 HG2 MET A 18 -3.002 -2.366 12.784 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.946 -2.341 14.181 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.109 -2.046 17.220 1.00 0.00 H new ATOM 0 HE2 MET A 18 -2.529 -1.840 16.427 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.738 -0.536 16.355 1.00 0.00 H new ATOM 226 N GLU A 19 -1.329 2.065 11.417 1.00 0.00 N ATOM 227 CA GLU A 19 -1.679 3.376 10.805 1.00 0.00 C ATOM 228 C GLU A 19 -2.887 3.200 9.882 1.00 0.00 C ATOM 229 O GLU A 19 -2.930 2.312 9.057 1.00 0.00 O ATOM 230 CB GLU A 19 -0.479 3.896 10.005 1.00 0.00 C ATOM 231 CG GLU A 19 -0.933 4.997 9.047 1.00 0.00 C ATOM 232 CD GLU A 19 0.015 6.192 9.153 1.00 0.00 C ATOM 233 OE1 GLU A 19 1.010 6.197 8.447 1.00 0.00 O ATOM 234 OE2 GLU A 19 -0.270 7.078 9.939 1.00 0.00 O ATOM 0 H GLU A 19 -0.330 1.864 11.467 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.929 4.094 11.586 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.282 4.282 10.683 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.022 3.080 9.445 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.947 4.620 8.024 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.951 5.305 9.287 1.00 0.00 H new ATOM 241 N TYR A 20 -3.871 4.040 10.027 1.00 0.00 N ATOM 242 CA TYR A 20 -5.084 3.923 9.172 1.00 0.00 C ATOM 243 C TYR A 20 -4.919 4.773 7.916 1.00 0.00 C ATOM 244 O TYR A 20 -5.825 5.467 7.503 1.00 0.00 O ATOM 245 CB TYR A 20 -6.290 4.422 9.946 1.00 0.00 C ATOM 246 CG TYR A 20 -7.550 3.821 9.369 1.00 0.00 C ATOM 247 CD1 TYR A 20 -7.666 2.432 9.236 1.00 0.00 C ATOM 248 CD2 TYR A 20 -8.602 4.652 8.968 1.00 0.00 C ATOM 249 CE1 TYR A 20 -8.835 1.875 8.702 1.00 0.00 C ATOM 250 CE2 TYR A 20 -9.771 4.096 8.433 1.00 0.00 C ATOM 251 CZ TYR A 20 -9.886 2.706 8.300 1.00 0.00 C ATOM 252 OH TYR A 20 -11.038 2.156 7.774 1.00 0.00 O ATOM 0 H TYR A 20 -3.888 4.804 10.702 1.00 0.00 H new ATOM 0 HA TYR A 20 -5.223 2.879 8.890 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.196 4.153 10.998 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.340 5.510 9.899 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.854 1.790 9.545 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.512 5.723 9.071 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.925 0.804 8.601 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -10.583 4.738 8.123 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.668 2.872 7.547 1.00 0.00 H new ATOM 262 N ARG A 21 -3.781 4.713 7.299 1.00 0.00 N ATOM 263 CA ARG A 21 -3.575 5.509 6.059 1.00 0.00 C ATOM 264 C ARG A 21 -4.246 4.761 4.902 1.00 0.00 C ATOM 265 O ARG A 21 -3.834 3.670 4.557 1.00 0.00 O ATOM 266 CB ARG A 21 -2.078 5.663 5.776 1.00 0.00 C ATOM 267 CG ARG A 21 -1.846 6.906 4.916 1.00 0.00 C ATOM 268 CD ARG A 21 -0.622 7.665 5.429 1.00 0.00 C ATOM 269 NE ARG A 21 -1.028 8.563 6.548 1.00 0.00 N ATOM 270 CZ ARG A 21 -0.132 9.011 7.383 1.00 0.00 C ATOM 271 NH1 ARG A 21 1.129 9.029 7.041 1.00 0.00 N ATOM 272 NH2 ARG A 21 -0.493 9.440 8.561 1.00 0.00 N ATOM 0 H ARG A 21 -2.984 4.150 7.595 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.007 6.503 6.174 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.527 5.748 6.713 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.701 4.778 5.264 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.698 6.618 3.875 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.725 7.550 4.946 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.139 6.962 5.770 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.178 8.249 4.623 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.007 8.827 6.660 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.413 8.693 6.121 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.830 9.379 7.694 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.477 9.425 8.830 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.209 9.790 9.213 1.00 0.00 H new ATOM 286 N PRO A 22 -5.277 5.352 4.351 1.00 0.00 N ATOM 287 CA PRO A 22 -6.041 4.745 3.250 1.00 0.00 C ATOM 288 C PRO A 22 -5.287 4.876 1.928 1.00 0.00 C ATOM 289 O PRO A 22 -5.008 5.963 1.464 1.00 0.00 O ATOM 290 CB PRO A 22 -7.342 5.550 3.226 1.00 0.00 C ATOM 291 CG PRO A 22 -7.031 6.903 3.909 1.00 0.00 C ATOM 292 CD PRO A 22 -5.769 6.682 4.764 1.00 0.00 C ATOM 0 HA PRO A 22 -6.211 3.677 3.388 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.686 5.701 2.203 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.136 5.022 3.754 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.865 7.683 3.166 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.868 7.226 4.529 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.024 7.456 4.581 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -6.000 6.708 5.829 1.00 0.00 H new ATOM 300 N LEU A 23 -4.960 3.771 1.320 1.00 0.00 N ATOM 301 CA LEU A 23 -4.230 3.818 0.026 1.00 0.00 C ATOM 302 C LEU A 23 -5.039 3.077 -1.032 1.00 0.00 C ATOM 303 O LEU A 23 -5.255 1.885 -0.940 1.00 0.00 O ATOM 304 CB LEU A 23 -2.864 3.153 0.187 1.00 0.00 C ATOM 305 CG LEU A 23 -1.878 4.173 0.748 1.00 0.00 C ATOM 306 CD1 LEU A 23 -1.074 3.543 1.886 1.00 0.00 C ATOM 307 CD2 LEU A 23 -0.930 4.621 -0.365 1.00 0.00 C ATOM 0 H LEU A 23 -5.168 2.834 1.666 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.091 4.855 -0.280 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.939 2.295 0.855 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.512 2.778 -0.774 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.424 5.034 1.132 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.371 4.275 2.284 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.752 3.224 2.677 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.525 2.680 1.509 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.223 5.350 0.031 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.385 3.758 -0.748 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.505 5.074 -1.172 1.00 0.00 H new ATOM 319 N CYS A 24 -5.489 3.768 -2.037 1.00 0.00 N ATOM 320 CA CYS A 24 -6.282 3.095 -3.095 1.00 0.00 C ATOM 321 C CYS A 24 -5.325 2.570 -4.163 1.00 0.00 C ATOM 322 O CYS A 24 -5.037 3.244 -5.133 1.00 0.00 O ATOM 323 CB CYS A 24 -7.258 4.096 -3.719 1.00 0.00 C ATOM 324 SG CYS A 24 -8.428 3.221 -4.789 1.00 0.00 S ATOM 0 H CYS A 24 -5.342 4.768 -2.171 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.849 2.268 -2.668 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.796 4.631 -2.936 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.710 4.842 -4.296 1.00 0.00 H new ATOM 329 N GLY A 25 -4.824 1.375 -3.981 1.00 0.00 N ATOM 330 CA GLY A 25 -3.873 0.798 -4.976 1.00 0.00 C ATOM 331 C GLY A 25 -4.476 0.893 -6.376 1.00 0.00 C ATOM 332 O GLY A 25 -5.683 0.911 -6.537 1.00 0.00 O ATOM 0 H GLY A 25 -5.033 0.773 -3.184 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.924 1.334 -4.941 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.661 -0.243 -4.730 1.00 0.00 H new ATOM 336 N SER A 26 -3.645 0.951 -7.390 1.00 0.00 N ATOM 337 CA SER A 26 -4.171 1.045 -8.784 1.00 0.00 C ATOM 338 C SER A 26 -5.128 -0.117 -9.063 1.00 0.00 C ATOM 339 O SER A 26 -5.872 -0.098 -10.026 1.00 0.00 O ATOM 340 CB SER A 26 -3.005 0.996 -9.769 1.00 0.00 C ATOM 341 OG SER A 26 -2.187 -0.128 -9.472 1.00 0.00 O ATOM 0 H SER A 26 -2.628 0.937 -7.310 1.00 0.00 H new ATOM 0 HA SER A 26 -4.711 1.985 -8.901 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.379 0.928 -10.790 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.420 1.913 -9.704 1.00 0.00 H new ATOM 0 HG SER A 26 -1.921 -0.568 -10.306 1.00 0.00 H new ATOM 347 N ASP A 27 -5.125 -1.126 -8.234 1.00 0.00 N ATOM 348 CA ASP A 27 -6.042 -2.281 -8.458 1.00 0.00 C ATOM 349 C ASP A 27 -7.419 -1.966 -7.864 1.00 0.00 C ATOM 350 O ASP A 27 -8.216 -2.851 -7.621 1.00 0.00 O ATOM 351 CB ASP A 27 -5.471 -3.527 -7.776 1.00 0.00 C ATOM 352 CG ASP A 27 -5.640 -3.410 -6.257 1.00 0.00 C ATOM 353 OD1 ASP A 27 -5.581 -2.300 -5.757 1.00 0.00 O ATOM 354 OD2 ASP A 27 -5.829 -4.435 -5.622 1.00 0.00 O ATOM 0 H ASP A 27 -4.527 -1.201 -7.411 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.139 -2.462 -9.529 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.981 -4.419 -8.140 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.416 -3.639 -8.026 1.00 0.00 H new ATOM 359 N ASN A 28 -7.704 -0.716 -7.625 1.00 0.00 N ATOM 360 CA ASN A 28 -9.022 -0.352 -7.041 1.00 0.00 C ATOM 361 C ASN A 28 -9.169 -1.026 -5.677 1.00 0.00 C ATOM 362 O ASN A 28 -10.213 -1.551 -5.343 1.00 0.00 O ATOM 363 CB ASN A 28 -10.140 -0.830 -7.972 1.00 0.00 C ATOM 364 CG ASN A 28 -11.376 0.049 -7.782 1.00 0.00 C ATOM 365 OD1 ASN A 28 -11.305 1.095 -7.166 1.00 0.00 O ATOM 366 ND2 ASN A 28 -12.517 -0.335 -8.287 1.00 0.00 N ATOM 0 H ASN A 28 -7.079 0.069 -7.810 1.00 0.00 H new ATOM 0 HA ASN A 28 -9.087 0.730 -6.924 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.807 -0.787 -9.009 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.385 -1.870 -7.759 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -13.349 0.242 -8.165 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.577 -1.212 -8.804 1.00 0.00 H new ATOM 373 N LYS A 29 -8.126 -1.026 -4.890 1.00 0.00 N ATOM 374 CA LYS A 29 -8.217 -1.680 -3.550 1.00 0.00 C ATOM 375 C LYS A 29 -7.799 -0.701 -2.449 1.00 0.00 C ATOM 376 O LYS A 29 -6.984 0.176 -2.655 1.00 0.00 O ATOM 377 CB LYS A 29 -7.299 -2.904 -3.521 1.00 0.00 C ATOM 378 CG LYS A 29 -7.356 -3.555 -2.139 1.00 0.00 C ATOM 379 CD LYS A 29 -7.436 -5.075 -2.288 1.00 0.00 C ATOM 380 CE LYS A 29 -7.403 -5.728 -0.905 1.00 0.00 C ATOM 381 NZ LYS A 29 -7.771 -7.165 -1.025 1.00 0.00 N ATOM 0 H LYS A 29 -7.223 -0.606 -5.113 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.248 -1.986 -3.374 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.606 -3.619 -4.284 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.276 -2.609 -3.753 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.473 -3.283 -1.561 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.222 -3.188 -1.589 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.352 -5.352 -2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.603 -5.436 -2.892 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.408 -5.632 -0.469 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.095 -5.219 -0.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.749 -7.609 -0.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.728 -7.246 -1.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.094 -7.646 -1.651 1.00 0.00 H new ATOM 395 N THR A 30 -8.355 -0.852 -1.273 1.00 0.00 N ATOM 396 CA THR A 30 -7.996 0.059 -0.148 1.00 0.00 C ATOM 397 C THR A 30 -6.943 -0.618 0.730 1.00 0.00 C ATOM 398 O THR A 30 -6.935 -1.823 0.888 1.00 0.00 O ATOM 399 CB THR A 30 -9.244 0.358 0.689 1.00 0.00 C ATOM 400 OG1 THR A 30 -10.300 0.770 -0.167 1.00 0.00 O ATOM 401 CG2 THR A 30 -8.933 1.469 1.692 1.00 0.00 C ATOM 0 H THR A 30 -9.043 -1.569 -1.045 1.00 0.00 H new ATOM 0 HA THR A 30 -7.597 0.992 -0.546 1.00 0.00 H new ATOM 0 HB THR A 30 -9.544 -0.541 1.228 1.00 0.00 H new ATOM 0 HG1 THR A 30 -11.099 0.960 0.367 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.821 1.681 2.287 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.124 1.150 2.349 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.632 2.369 1.156 1.00 0.00 H new ATOM 409 N TYR A 31 -6.039 0.141 1.287 1.00 0.00 N ATOM 410 CA TYR A 31 -4.980 -0.463 2.127 1.00 0.00 C ATOM 411 C TYR A 31 -4.870 0.283 3.458 1.00 0.00 C ATOM 412 O TYR A 31 -5.173 1.456 3.554 1.00 0.00 O ATOM 413 CB TYR A 31 -3.670 -0.365 1.362 1.00 0.00 C ATOM 414 CG TYR A 31 -3.627 -1.468 0.336 1.00 0.00 C ATOM 415 CD1 TYR A 31 -3.826 -2.798 0.725 1.00 0.00 C ATOM 416 CD2 TYR A 31 -3.404 -1.159 -1.007 1.00 0.00 C ATOM 417 CE1 TYR A 31 -3.799 -3.817 -0.231 1.00 0.00 C ATOM 418 CE2 TYR A 31 -3.379 -2.177 -1.966 1.00 0.00 C ATOM 419 CZ TYR A 31 -3.576 -3.506 -1.579 1.00 0.00 C ATOM 420 OH TYR A 31 -3.551 -4.510 -2.523 1.00 0.00 O ATOM 0 H TYR A 31 -5.993 1.156 1.193 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.217 -1.504 2.345 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.588 0.607 0.876 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.826 -0.452 2.046 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.000 -3.037 1.764 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.251 -0.133 -1.306 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.950 -4.843 0.069 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.208 -1.937 -3.005 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.140 -4.272 -3.269 1.00 0.00 H new ATOM 430 N GLY A 32 -4.438 -0.395 4.486 1.00 0.00 N ATOM 431 CA GLY A 32 -4.309 0.265 5.814 1.00 0.00 C ATOM 432 C GLY A 32 -3.234 1.348 5.746 1.00 0.00 C ATOM 433 O GLY A 32 -3.309 2.351 6.427 1.00 0.00 O ATOM 0 H GLY A 32 -4.169 -1.379 4.463 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.263 0.703 6.108 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.049 -0.472 6.574 1.00 0.00 H new ATOM 437 N ASN A 33 -2.237 1.161 4.926 1.00 0.00 N ATOM 438 CA ASN A 33 -1.171 2.194 4.821 1.00 0.00 C ATOM 439 C ASN A 33 -0.093 1.756 3.822 1.00 0.00 C ATOM 440 O ASN A 33 -0.263 0.819 3.067 1.00 0.00 O ATOM 441 CB ASN A 33 -0.543 2.433 6.199 1.00 0.00 C ATOM 442 CG ASN A 33 -0.234 1.096 6.872 1.00 0.00 C ATOM 443 OD1 ASN A 33 0.308 0.206 6.257 1.00 0.00 O ATOM 444 ND2 ASN A 33 -0.549 0.922 8.126 1.00 0.00 N ATOM 0 H ASN A 33 -2.115 0.343 4.328 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.617 3.122 4.463 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.372 3.017 6.095 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.223 3.014 6.822 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.338 0.037 8.587 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.006 1.671 8.646 1.00 0.00 H new ATOM 451 N LYS A 34 1.003 2.462 3.803 1.00 0.00 N ATOM 452 CA LYS A 34 2.111 2.157 2.850 1.00 0.00 C ATOM 453 C LYS A 34 2.724 0.771 3.116 1.00 0.00 C ATOM 454 O LYS A 34 3.158 0.105 2.197 1.00 0.00 O ATOM 455 CB LYS A 34 3.184 3.250 2.997 1.00 0.00 C ATOM 456 CG LYS A 34 4.563 2.718 2.591 1.00 0.00 C ATOM 457 CD LYS A 34 5.252 2.104 3.811 1.00 0.00 C ATOM 458 CE LYS A 34 6.259 3.102 4.385 1.00 0.00 C ATOM 459 NZ LYS A 34 7.485 3.111 3.539 1.00 0.00 N ATOM 0 H LYS A 34 1.182 3.254 4.420 1.00 0.00 H new ATOM 0 HA LYS A 34 1.715 2.141 1.835 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.923 4.108 2.377 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.214 3.600 4.029 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.459 1.971 1.804 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.171 3.526 2.185 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.511 1.843 4.567 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.759 1.181 3.529 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.820 4.099 4.419 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.513 2.830 5.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.322 2.970 4.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.429 2.345 2.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.561 4.025 3.048 1.00 0.00 H new ATOM 473 N CYS A 35 2.792 0.327 4.343 1.00 0.00 N ATOM 474 CA CYS A 35 3.406 -1.002 4.596 1.00 0.00 C ATOM 475 C CYS A 35 2.438 -2.103 4.164 1.00 0.00 C ATOM 476 O CYS A 35 2.834 -3.124 3.638 1.00 0.00 O ATOM 477 CB CYS A 35 3.733 -1.135 6.079 1.00 0.00 C ATOM 478 SG CYS A 35 4.875 -2.523 6.314 1.00 0.00 S ATOM 0 H CYS A 35 2.453 0.821 5.168 1.00 0.00 H new ATOM 0 HA CYS A 35 4.327 -1.098 4.021 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.181 -0.213 6.449 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.820 -1.298 6.652 1.00 0.00 H new ATOM 483 N ASN A 36 1.167 -1.893 4.361 1.00 0.00 N ATOM 484 CA ASN A 36 0.169 -2.910 3.949 1.00 0.00 C ATOM 485 C ASN A 36 -0.062 -2.781 2.442 1.00 0.00 C ATOM 486 O ASN A 36 -0.648 -3.637 1.812 1.00 0.00 O ATOM 487 CB ASN A 36 -1.139 -2.656 4.696 1.00 0.00 C ATOM 488 CG ASN A 36 -1.650 -3.969 5.295 1.00 0.00 C ATOM 489 OD1 ASN A 36 -2.510 -4.613 4.730 1.00 0.00 O ATOM 490 ND2 ASN A 36 -1.151 -4.392 6.425 1.00 0.00 N ATOM 0 H ASN A 36 0.777 -1.055 4.792 1.00 0.00 H new ATOM 0 HA ASN A 36 0.527 -3.913 4.183 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.982 -1.921 5.485 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -1.883 -2.240 4.017 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.484 -5.265 6.834 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.428 -3.850 6.898 1.00 0.00 H new ATOM 497 N PHE A 37 0.408 -1.708 1.863 1.00 0.00 N ATOM 498 CA PHE A 37 0.237 -1.498 0.403 1.00 0.00 C ATOM 499 C PHE A 37 1.307 -2.289 -0.350 1.00 0.00 C ATOM 500 O PHE A 37 1.016 -3.032 -1.267 1.00 0.00 O ATOM 501 CB PHE A 37 0.404 -0.007 0.103 1.00 0.00 C ATOM 502 CG PHE A 37 0.598 0.193 -1.380 1.00 0.00 C ATOM 503 CD1 PHE A 37 -0.430 -0.126 -2.272 1.00 0.00 C ATOM 504 CD2 PHE A 37 1.814 0.689 -1.864 1.00 0.00 C ATOM 505 CE1 PHE A 37 -0.245 0.051 -3.646 1.00 0.00 C ATOM 506 CE2 PHE A 37 2.001 0.864 -3.239 1.00 0.00 C ATOM 507 CZ PHE A 37 0.971 0.546 -4.132 1.00 0.00 C ATOM 0 H PHE A 37 0.908 -0.963 2.348 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.751 -1.835 0.088 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.474 0.543 0.442 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.260 0.390 0.649 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -1.368 -0.510 -1.899 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.608 0.937 -1.175 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.041 -0.194 -4.334 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.940 1.245 -3.612 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.114 0.682 -5.194 1.00 0.00 H new ATOM 517 N CYS A 38 2.543 -2.133 0.030 1.00 0.00 N ATOM 518 CA CYS A 38 3.631 -2.870 -0.665 1.00 0.00 C ATOM 519 C CYS A 38 3.482 -4.361 -0.375 1.00 0.00 C ATOM 520 O CYS A 38 3.934 -5.199 -1.128 1.00 0.00 O ATOM 521 CB CYS A 38 4.987 -2.372 -0.160 1.00 0.00 C ATOM 522 SG CYS A 38 5.195 -0.631 -0.608 1.00 0.00 S ATOM 0 H CYS A 38 2.846 -1.527 0.792 1.00 0.00 H new ATOM 0 HA CYS A 38 3.569 -2.700 -1.740 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.050 -2.490 0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.790 -2.969 -0.593 1.00 0.00 H new ATOM 527 N ASN A 39 2.834 -4.699 0.708 1.00 0.00 N ATOM 528 CA ASN A 39 2.642 -6.139 1.035 1.00 0.00 C ATOM 529 C ASN A 39 1.580 -6.710 0.114 1.00 0.00 C ATOM 530 O ASN A 39 1.753 -7.756 -0.481 1.00 0.00 O ATOM 531 CB ASN A 39 2.198 -6.288 2.491 1.00 0.00 C ATOM 532 CG ASN A 39 3.427 -6.460 3.381 1.00 0.00 C ATOM 533 OD1 ASN A 39 4.132 -5.509 3.656 1.00 0.00 O ATOM 534 ND2 ASN A 39 3.718 -7.643 3.846 1.00 0.00 N ATOM 0 H ASN A 39 2.431 -4.042 1.377 1.00 0.00 H new ATOM 0 HA ASN A 39 3.580 -6.676 0.898 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.631 -5.411 2.801 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.537 -7.148 2.595 1.00 0.00 H new ATOM 0 HD21 ASN A 39 4.537 -7.770 4.440 1.00 0.00 H new ATOM 0 HD22 ASN A 39 3.126 -8.441 3.615 1.00 0.00 H new ATOM 541 N ALA A 40 0.490 -6.019 -0.037 1.00 0.00 N ATOM 542 CA ALA A 40 -0.563 -6.515 -0.956 1.00 0.00 C ATOM 543 C ALA A 40 0.066 -6.575 -2.340 1.00 0.00 C ATOM 544 O ALA A 40 -0.289 -7.388 -3.172 1.00 0.00 O ATOM 545 CB ALA A 40 -1.747 -5.552 -0.964 1.00 0.00 C ATOM 0 H ALA A 40 0.284 -5.138 0.433 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.930 -7.493 -0.644 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.515 -5.925 -1.642 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.159 -5.473 0.042 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.414 -4.569 -1.298 1.00 0.00 H new ATOM 551 N VAL A 41 1.029 -5.727 -2.572 1.00 0.00 N ATOM 552 CA VAL A 41 1.725 -5.728 -3.881 1.00 0.00 C ATOM 553 C VAL A 41 2.586 -6.986 -3.962 1.00 0.00 C ATOM 554 O VAL A 41 2.767 -7.559 -5.018 1.00 0.00 O ATOM 555 CB VAL A 41 2.612 -4.485 -3.995 1.00 0.00 C ATOM 556 CG1 VAL A 41 3.340 -4.508 -5.338 1.00 0.00 C ATOM 557 CG2 VAL A 41 1.742 -3.229 -3.908 1.00 0.00 C ATOM 0 H VAL A 41 1.363 -5.031 -1.905 1.00 0.00 H new ATOM 0 HA VAL A 41 1.000 -5.715 -4.694 1.00 0.00 H new ATOM 0 HB VAL A 41 3.340 -4.478 -3.184 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.973 -3.625 -5.424 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.957 -5.404 -5.402 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.610 -4.511 -6.148 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.372 -2.343 -3.989 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.015 -3.233 -4.720 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.218 -3.215 -2.952 1.00 0.00 H new ATOM 567 N VAL A 42 3.105 -7.436 -2.849 1.00 0.00 N ATOM 568 CA VAL A 42 3.931 -8.672 -2.876 1.00 0.00 C ATOM 569 C VAL A 42 3.040 -9.829 -3.317 1.00 0.00 C ATOM 570 O VAL A 42 3.495 -10.800 -3.885 1.00 0.00 O ATOM 571 CB VAL A 42 4.488 -8.960 -1.482 1.00 0.00 C ATOM 572 CG1 VAL A 42 5.084 -10.369 -1.462 1.00 0.00 C ATOM 573 CG2 VAL A 42 5.575 -7.936 -1.146 1.00 0.00 C ATOM 0 H VAL A 42 2.992 -7.003 -1.932 1.00 0.00 H new ATOM 0 HA VAL A 42 4.766 -8.548 -3.566 1.00 0.00 H new ATOM 0 HB VAL A 42 3.689 -8.891 -0.744 1.00 0.00 H new ATOM 0 HG11 VAL A 42 5.483 -10.581 -0.470 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.308 -11.096 -1.704 1.00 0.00 H new ATOM 0 HG13 VAL A 42 5.886 -10.435 -2.198 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.973 -8.141 -0.152 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.378 -8.004 -1.880 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.149 -6.933 -1.167 1.00 0.00 H new ATOM 583 N GLU A 43 1.764 -9.719 -3.066 1.00 0.00 N ATOM 584 CA GLU A 43 0.828 -10.800 -3.480 1.00 0.00 C ATOM 585 C GLU A 43 0.698 -10.773 -5.000 1.00 0.00 C ATOM 586 O GLU A 43 0.644 -11.797 -5.652 1.00 0.00 O ATOM 587 CB GLU A 43 -0.544 -10.562 -2.847 1.00 0.00 C ATOM 588 CG GLU A 43 -0.393 -10.388 -1.336 1.00 0.00 C ATOM 589 CD GLU A 43 -0.296 -11.762 -0.675 1.00 0.00 C ATOM 590 OE1 GLU A 43 0.725 -12.406 -0.842 1.00 0.00 O ATOM 591 OE2 GLU A 43 -1.248 -12.148 -0.016 1.00 0.00 O ATOM 0 H GLU A 43 1.330 -8.927 -2.592 1.00 0.00 H new ATOM 0 HA GLU A 43 1.208 -11.768 -3.153 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.006 -9.675 -3.280 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.205 -11.402 -3.062 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.498 -9.801 -1.114 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.245 -9.838 -0.935 1.00 0.00 H new ATOM 598 N SER A 44 0.657 -9.600 -5.570 1.00 0.00 N ATOM 599 CA SER A 44 0.541 -9.494 -7.050 1.00 0.00 C ATOM 600 C SER A 44 1.919 -9.712 -7.686 1.00 0.00 C ATOM 601 O SER A 44 2.089 -9.563 -8.879 1.00 0.00 O ATOM 602 CB SER A 44 0.022 -8.104 -7.420 1.00 0.00 C ATOM 603 OG SER A 44 1.114 -7.198 -7.490 1.00 0.00 O ATOM 0 H SER A 44 0.699 -8.710 -5.073 1.00 0.00 H new ATOM 0 HA SER A 44 -0.152 -10.251 -7.417 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.497 -8.140 -8.378 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.701 -7.764 -6.678 1.00 0.00 H new ATOM 0 HG SER A 44 1.589 -7.191 -6.633 1.00 0.00 H new ATOM 609 N ASN A 45 2.901 -10.059 -6.890 1.00 0.00 N ATOM 610 CA ASN A 45 4.272 -10.290 -7.433 1.00 0.00 C ATOM 611 C ASN A 45 4.984 -8.948 -7.616 1.00 0.00 C ATOM 612 O ASN A 45 6.145 -8.895 -7.974 1.00 0.00 O ATOM 613 CB ASN A 45 4.182 -11.009 -8.782 1.00 0.00 C ATOM 614 CG ASN A 45 5.186 -12.162 -8.815 1.00 0.00 C ATOM 615 OD1 ASN A 45 6.084 -12.178 -9.635 1.00 0.00 O ATOM 616 ND2 ASN A 45 5.073 -13.135 -7.952 1.00 0.00 N ATOM 0 H ASN A 45 2.809 -10.192 -5.883 1.00 0.00 H new ATOM 0 HA ASN A 45 4.835 -10.908 -6.733 1.00 0.00 H new ATOM 0 HB2 ASN A 45 3.172 -11.388 -8.937 1.00 0.00 H new ATOM 0 HB3 ASN A 45 4.388 -10.310 -9.593 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.738 -13.908 -7.966 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.320 -13.122 -7.264 1.00 0.00 H new ATOM 623 N GLY A 46 4.302 -7.864 -7.372 1.00 0.00 N ATOM 624 CA GLY A 46 4.940 -6.528 -7.533 1.00 0.00 C ATOM 625 C GLY A 46 4.293 -5.791 -8.707 1.00 0.00 C ATOM 626 O GLY A 46 4.745 -4.742 -9.118 1.00 0.00 O ATOM 0 H GLY A 46 3.329 -7.846 -7.068 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.827 -5.947 -6.618 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.010 -6.643 -7.707 1.00 0.00 H new ATOM 630 N THR A 47 3.236 -6.334 -9.252 1.00 0.00 N ATOM 631 CA THR A 47 2.562 -5.664 -10.400 1.00 0.00 C ATOM 632 C THR A 47 1.429 -4.774 -9.880 1.00 0.00 C ATOM 633 O THR A 47 0.447 -4.539 -10.556 1.00 0.00 O ATOM 634 CB THR A 47 1.988 -6.724 -11.344 1.00 0.00 C ATOM 635 OG1 THR A 47 1.215 -7.652 -10.597 1.00 0.00 O ATOM 636 CG2 THR A 47 3.135 -7.459 -12.042 1.00 0.00 C ATOM 0 H THR A 47 2.812 -7.211 -8.951 1.00 0.00 H new ATOM 0 HA THR A 47 3.285 -5.052 -10.939 1.00 0.00 H new ATOM 0 HB THR A 47 1.357 -6.244 -12.091 1.00 0.00 H new ATOM 0 HG1 THR A 47 1.809 -8.309 -10.178 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.728 -8.214 -12.714 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.729 -6.746 -12.614 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.766 -7.941 -11.295 1.00 0.00 H new ATOM 644 N LEU A 48 1.563 -4.272 -8.682 1.00 0.00 N ATOM 645 CA LEU A 48 0.505 -3.389 -8.109 1.00 0.00 C ATOM 646 C LEU A 48 1.073 -1.983 -7.929 1.00 0.00 C ATOM 647 O LEU A 48 2.248 -1.806 -7.673 1.00 0.00 O ATOM 648 CB LEU A 48 0.064 -3.941 -6.754 1.00 0.00 C ATOM 649 CG LEU A 48 -1.379 -3.521 -6.475 1.00 0.00 C ATOM 650 CD1 LEU A 48 -2.332 -4.411 -7.275 1.00 0.00 C ATOM 651 CD2 LEU A 48 -1.671 -3.673 -4.979 1.00 0.00 C ATOM 0 H LEU A 48 2.364 -4.436 -8.072 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.353 -3.354 -8.781 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.145 -5.028 -6.749 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.720 -3.569 -5.967 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.521 -2.481 -6.770 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.361 -4.112 -7.077 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.122 -4.305 -8.339 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.193 -5.451 -6.980 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.700 -3.374 -4.777 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.531 -4.713 -4.685 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.991 -3.040 -4.409 1.00 0.00 H new ATOM 663 N THR A 49 0.253 -0.982 -8.066 1.00 0.00 N ATOM 664 CA THR A 49 0.756 0.409 -7.909 1.00 0.00 C ATOM 665 C THR A 49 -0.210 1.211 -7.045 1.00 0.00 C ATOM 666 O THR A 49 -0.893 0.683 -6.193 1.00 0.00 O ATOM 667 CB THR A 49 0.885 1.062 -9.287 1.00 0.00 C ATOM 668 OG1 THR A 49 -0.407 1.366 -9.793 1.00 0.00 O ATOM 669 CG2 THR A 49 1.598 0.101 -10.240 1.00 0.00 C ATOM 0 H THR A 49 -0.741 -1.066 -8.279 1.00 0.00 H new ATOM 0 HA THR A 49 1.733 0.389 -7.426 1.00 0.00 H new ATOM 0 HB THR A 49 1.463 1.982 -9.201 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.009 0.611 -9.628 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.691 0.565 -11.222 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.590 -0.127 -9.851 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.022 -0.820 -10.327 1.00 0.00 H new ATOM 677 N LEU A 50 -0.258 2.489 -7.256 1.00 0.00 N ATOM 678 CA LEU A 50 -1.160 3.355 -6.458 1.00 0.00 C ATOM 679 C LEU A 50 -2.141 4.053 -7.401 1.00 0.00 C ATOM 680 O LEU A 50 -1.865 4.255 -8.567 1.00 0.00 O ATOM 681 CB LEU A 50 -0.308 4.390 -5.703 1.00 0.00 C ATOM 682 CG LEU A 50 -1.132 5.630 -5.327 1.00 0.00 C ATOM 683 CD1 LEU A 50 -1.927 5.353 -4.050 1.00 0.00 C ATOM 684 CD2 LEU A 50 -0.182 6.807 -5.088 1.00 0.00 C ATOM 0 H LEU A 50 0.297 2.979 -7.958 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.725 2.763 -5.738 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.102 3.937 -4.800 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.538 4.688 -6.322 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.823 5.868 -6.136 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.511 6.235 -3.786 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.598 4.510 -4.215 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.240 5.116 -3.238 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -0.759 7.692 -4.820 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.504 6.562 -4.277 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.387 7.006 -5.996 1.00 0.00 H new ATOM 696 N SER A 51 -3.279 4.428 -6.896 1.00 0.00 N ATOM 697 CA SER A 51 -4.289 5.122 -7.737 1.00 0.00 C ATOM 698 C SER A 51 -4.566 6.489 -7.113 1.00 0.00 C ATOM 699 O SER A 51 -4.783 7.469 -7.798 1.00 0.00 O ATOM 700 CB SER A 51 -5.576 4.291 -7.790 1.00 0.00 C ATOM 701 OG SER A 51 -6.620 4.976 -7.110 1.00 0.00 O ATOM 0 H SER A 51 -3.556 4.282 -5.925 1.00 0.00 H new ATOM 0 HA SER A 51 -3.919 5.246 -8.755 1.00 0.00 H new ATOM 0 HB2 SER A 51 -5.861 4.111 -8.827 1.00 0.00 H new ATOM 0 HB3 SER A 51 -5.409 3.316 -7.332 1.00 0.00 H new ATOM 0 HG SER A 51 -7.097 4.349 -6.526 1.00 0.00 H new ATOM 707 N HIS A 52 -4.542 6.558 -5.809 1.00 0.00 N ATOM 708 CA HIS A 52 -4.780 7.854 -5.123 1.00 0.00 C ATOM 709 C HIS A 52 -4.738 7.629 -3.606 1.00 0.00 C ATOM 710 O HIS A 52 -5.618 7.025 -3.028 1.00 0.00 O ATOM 711 CB HIS A 52 -6.135 8.446 -5.561 1.00 0.00 C ATOM 712 CG HIS A 52 -7.256 7.930 -4.697 1.00 0.00 C ATOM 713 ND1 HIS A 52 -7.790 6.662 -4.855 1.00 0.00 N ATOM 714 CD2 HIS A 52 -7.947 8.502 -3.658 1.00 0.00 C ATOM 715 CE1 HIS A 52 -8.760 6.513 -3.933 1.00 0.00 C ATOM 716 NE2 HIS A 52 -8.896 7.607 -3.176 1.00 0.00 N ATOM 0 H HIS A 52 -4.367 5.767 -5.189 1.00 0.00 H new ATOM 0 HA HIS A 52 -4.003 8.568 -5.396 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.097 9.534 -5.501 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.327 8.190 -6.603 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -7.501 5.968 -5.544 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -7.779 9.497 -3.273 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -9.355 5.619 -3.819 1.00 0.00 H new ATOM 724 N PHE A 53 -3.709 8.102 -2.965 1.00 0.00 N ATOM 725 CA PHE A 53 -3.593 7.920 -1.496 1.00 0.00 C ATOM 726 C PHE A 53 -4.952 8.177 -0.842 1.00 0.00 C ATOM 727 O PHE A 53 -5.315 9.300 -0.554 1.00 0.00 O ATOM 728 CB PHE A 53 -2.565 8.909 -0.950 1.00 0.00 C ATOM 729 CG PHE A 53 -1.185 8.524 -1.429 1.00 0.00 C ATOM 730 CD1 PHE A 53 -0.710 9.001 -2.657 1.00 0.00 C ATOM 731 CD2 PHE A 53 -0.379 7.692 -0.643 1.00 0.00 C ATOM 732 CE1 PHE A 53 0.570 8.646 -3.097 1.00 0.00 C ATOM 733 CE2 PHE A 53 0.901 7.338 -1.083 1.00 0.00 C ATOM 734 CZ PHE A 53 1.376 7.813 -2.310 1.00 0.00 C ATOM 0 H PHE A 53 -2.939 8.610 -3.399 1.00 0.00 H new ATOM 0 HA PHE A 53 -3.274 6.901 -1.274 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.807 9.919 -1.280 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.594 8.914 0.140 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.331 9.643 -3.264 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.745 7.323 0.304 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.937 9.014 -4.044 1.00 0.00 H new ATOM 0 HE2 PHE A 53 1.523 6.698 -0.475 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.363 7.538 -2.650 1.00 0.00 H new ATOM 744 N GLY A 54 -5.707 7.140 -0.612 1.00 0.00 N ATOM 745 CA GLY A 54 -7.047 7.312 0.014 1.00 0.00 C ATOM 746 C GLY A 54 -7.871 6.043 -0.211 1.00 0.00 C ATOM 747 O GLY A 54 -7.447 5.133 -0.896 1.00 0.00 O ATOM 0 H GLY A 54 -5.453 6.177 -0.831 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.941 7.507 1.081 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -7.557 8.173 -0.419 1.00 0.00 H new ATOM 751 N LYS A 55 -9.042 5.971 0.356 1.00 0.00 N ATOM 752 CA LYS A 55 -9.879 4.754 0.167 1.00 0.00 C ATOM 753 C LYS A 55 -10.583 4.828 -1.189 1.00 0.00 C ATOM 754 O LYS A 55 -10.818 5.894 -1.721 1.00 0.00 O ATOM 755 CB LYS A 55 -10.923 4.673 1.283 1.00 0.00 C ATOM 756 CG LYS A 55 -11.811 5.917 1.244 1.00 0.00 C ATOM 757 CD LYS A 55 -12.991 5.734 2.200 1.00 0.00 C ATOM 758 CE LYS A 55 -13.102 6.951 3.121 1.00 0.00 C ATOM 759 NZ LYS A 55 -14.513 7.429 3.147 1.00 0.00 N ATOM 0 H LYS A 55 -9.455 6.699 0.940 1.00 0.00 H new ATOM 0 HA LYS A 55 -9.246 3.867 0.200 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -11.530 3.776 1.162 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -10.430 4.596 2.252 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -11.234 6.797 1.527 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -12.174 6.086 0.230 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -13.914 5.609 1.634 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.855 4.829 2.792 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.777 6.689 4.128 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.444 7.746 2.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.588 8.256 3.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.807 7.695 2.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -15.130 6.670 3.501 1.00 0.00 H new ATOM 773 N CYS A 56 -10.916 3.700 -1.753 1.00 0.00 N ATOM 774 CA CYS A 56 -11.597 3.701 -3.076 1.00 0.00 C ATOM 775 C CYS A 56 -13.113 3.721 -2.869 1.00 0.00 C ATOM 776 O CYS A 56 -13.546 3.400 -1.775 1.00 0.00 O ATOM 777 CB CYS A 56 -11.202 2.441 -3.853 1.00 0.00 C ATOM 778 SG CYS A 56 -9.467 2.038 -3.523 1.00 0.00 S ATOM 779 OXT CYS A 56 -13.817 4.056 -3.810 1.00 0.00 O ATOM 0 H CYS A 56 -10.745 2.777 -1.354 1.00 0.00 H new ATOM 0 HA CYS A 56 -11.297 4.584 -3.640 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -11.841 1.607 -3.561 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.352 2.599 -4.921 1.00 0.00 H new