USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 266 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 1 GLY N :NH3+ 135:sc= 0.0107 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -166:sc= 1.28 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0427 K(o=-0.043,f=-2.6!) USER MOD Single : A 22 HIS : no HD1:sc= -1.71 K(o=-1.7,f=-2.9!) USER MOD Single : A 23 LYS NZ :NH3+ -170:sc= -0.0109 (180deg=-0.127) USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= -0.0793 (180deg=-0.414) USER MOD Single : A 32 TYR OH : rot 30:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.058 K(o=-0.058,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.146 -9.342 -9.374 1.00 0.00 N ATOM 2 CA GLY A 1 12.098 -9.495 -7.900 1.00 0.00 C ATOM 3 C GLY A 1 12.315 -8.176 -7.192 1.00 0.00 C ATOM 4 O GLY A 1 13.106 -7.351 -7.643 1.00 0.00 O ATOM 0 H1 GLY A 1 12.724 -10.103 -9.783 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.182 -9.394 -9.760 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.566 -8.421 -9.614 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.133 -9.910 -7.609 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.860 -10.207 -7.583 1.00 0.00 H new ATOM 10 N THR A 2 11.607 -7.971 -6.091 1.00 0.00 N ATOM 11 CA THR A 2 11.721 -6.743 -5.323 1.00 0.00 C ATOM 12 C THR A 2 11.182 -6.958 -3.906 1.00 0.00 C ATOM 13 O THR A 2 10.094 -7.511 -3.724 1.00 0.00 O ATOM 14 CB THR A 2 10.966 -5.578 -6.020 1.00 0.00 C ATOM 15 OG1 THR A 2 11.031 -4.381 -5.229 1.00 0.00 O ATOM 16 CG2 THR A 2 9.510 -5.939 -6.279 1.00 0.00 C ATOM 0 H THR A 2 10.944 -8.645 -5.709 1.00 0.00 H new ATOM 0 HA THR A 2 12.775 -6.472 -5.263 1.00 0.00 H new ATOM 0 HB THR A 2 11.457 -5.401 -6.977 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.378 -3.732 -5.564 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.009 -5.103 -6.768 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.462 -6.817 -6.923 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.015 -6.155 -5.332 1.00 0.00 H new ATOM 24 N TYR A 3 11.951 -6.558 -2.902 1.00 0.00 N ATOM 25 CA TYR A 3 11.508 -6.694 -1.526 1.00 0.00 C ATOM 26 C TYR A 3 10.937 -5.369 -1.036 1.00 0.00 C ATOM 27 O TYR A 3 11.546 -4.310 -1.230 1.00 0.00 O ATOM 28 CB TYR A 3 12.646 -7.186 -0.617 1.00 0.00 C ATOM 29 CG TYR A 3 13.834 -6.250 -0.515 1.00 0.00 C ATOM 30 CD1 TYR A 3 14.856 -6.282 -1.458 1.00 0.00 C ATOM 31 CD2 TYR A 3 13.936 -5.341 0.532 1.00 0.00 C ATOM 32 CE1 TYR A 3 15.944 -5.436 -1.358 1.00 0.00 C ATOM 33 CE2 TYR A 3 15.022 -4.495 0.637 1.00 0.00 C ATOM 34 CZ TYR A 3 16.021 -4.545 -0.310 1.00 0.00 C ATOM 35 OH TYR A 3 17.104 -3.703 -0.205 1.00 0.00 O ATOM 0 H TYR A 3 12.875 -6.141 -3.015 1.00 0.00 H new ATOM 0 HA TYR A 3 10.722 -7.448 -1.485 1.00 0.00 H new ATOM 0 HB2 TYR A 3 12.246 -7.352 0.383 1.00 0.00 H new ATOM 0 HB3 TYR A 3 12.994 -8.151 -0.985 1.00 0.00 H new ATOM 0 HD1 TYR A 3 14.798 -6.979 -2.281 1.00 0.00 H new ATOM 0 HD2 TYR A 3 13.153 -5.296 1.275 1.00 0.00 H new ATOM 0 HE1 TYR A 3 16.730 -5.473 -2.098 1.00 0.00 H new ATOM 0 HE2 TYR A 3 15.088 -3.797 1.458 1.00 0.00 H new ATOM 0 HH TYR A 3 17.003 -3.138 0.589 1.00 0.00 H new ATOM 45 N CYS A 4 9.763 -5.447 -0.419 1.00 0.00 N ATOM 46 CA CYS A 4 8.990 -4.273 -0.017 1.00 0.00 C ATOM 47 C CYS A 4 8.490 -3.514 -1.246 1.00 0.00 C ATOM 48 O CYS A 4 9.270 -2.995 -2.046 1.00 0.00 O ATOM 49 CB CYS A 4 9.790 -3.355 0.909 1.00 0.00 C ATOM 50 SG CYS A 4 10.531 -4.210 2.342 1.00 0.00 S ATOM 0 H CYS A 4 9.316 -6.332 -0.181 1.00 0.00 H new ATOM 0 HA CYS A 4 8.126 -4.623 0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.583 -2.877 0.334 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.136 -2.561 1.271 1.00 0.00 H new ATOM 55 N ILE A 5 7.175 -3.469 -1.377 1.00 0.00 N ATOM 56 CA ILE A 5 6.506 -2.893 -2.534 1.00 0.00 C ATOM 57 C ILE A 5 6.803 -1.408 -2.657 1.00 0.00 C ATOM 58 O ILE A 5 6.830 -0.682 -1.660 1.00 0.00 O ATOM 59 CB ILE A 5 4.976 -3.128 -2.437 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.668 -4.628 -2.513 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.235 -2.380 -3.535 1.00 0.00 C ATOM 62 CD1 ILE A 5 3.219 -4.968 -2.239 1.00 0.00 C ATOM 0 H ILE A 5 6.533 -3.836 -0.675 1.00 0.00 H new ATOM 0 HA ILE A 5 6.887 -3.388 -3.427 1.00 0.00 H new ATOM 0 HB ILE A 5 4.632 -2.742 -1.477 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.937 -4.995 -3.504 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.297 -5.156 -1.796 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.165 -2.564 -3.442 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.429 -1.311 -3.442 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.579 -2.728 -4.509 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.078 -6.047 -2.311 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.950 -4.633 -1.237 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.584 -4.470 -2.971 1.00 0.00 H new ATOM 74 N GLU A 6 7.044 -0.975 -3.892 1.00 0.00 N ATOM 75 CA GLU A 6 7.390 0.405 -4.180 1.00 0.00 C ATOM 76 C GLU A 6 6.336 1.357 -3.639 1.00 0.00 C ATOM 77 O GLU A 6 5.134 1.088 -3.703 1.00 0.00 O ATOM 78 CB GLU A 6 7.547 0.629 -5.684 1.00 0.00 C ATOM 79 CG GLU A 6 8.697 -0.124 -6.327 1.00 0.00 C ATOM 80 CD GLU A 6 8.450 -1.614 -6.453 1.00 0.00 C ATOM 81 OE1 GLU A 6 7.332 -2.003 -6.855 1.00 0.00 O ATOM 82 OE2 GLU A 6 9.372 -2.403 -6.158 1.00 0.00 O ATOM 0 H GLU A 6 7.004 -1.574 -4.717 1.00 0.00 H new ATOM 0 HA GLU A 6 8.341 0.609 -3.688 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.620 0.338 -6.178 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.684 1.695 -5.865 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.883 0.290 -7.318 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.600 0.038 -5.739 1.00 0.00 H new ATOM 89 N LEU A 7 6.803 2.472 -3.120 1.00 0.00 N ATOM 90 CA LEU A 7 5.936 3.457 -2.515 1.00 0.00 C ATOM 91 C LEU A 7 5.121 4.147 -3.600 1.00 0.00 C ATOM 92 O LEU A 7 5.673 4.754 -4.518 1.00 0.00 O ATOM 93 CB LEU A 7 6.785 4.456 -1.724 1.00 0.00 C ATOM 94 CG LEU A 7 6.096 5.169 -0.556 1.00 0.00 C ATOM 95 CD1 LEU A 7 5.108 6.207 -1.051 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.395 4.165 0.344 1.00 0.00 C ATOM 0 H LEU A 7 7.792 2.720 -3.106 1.00 0.00 H new ATOM 0 HA LEU A 7 5.240 2.981 -1.824 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.657 3.929 -1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.153 5.213 -2.416 1.00 0.00 H new ATOM 0 HG LEU A 7 6.866 5.681 0.021 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.636 6.695 -0.199 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.632 6.951 -1.651 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.345 5.722 -1.660 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.912 4.690 1.168 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.644 3.623 -0.231 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.126 3.461 0.742 1.00 0.00 H new ATOM 108 N GLY A 8 3.808 4.030 -3.494 1.00 0.00 N ATOM 109 CA GLY A 8 2.929 4.550 -4.518 1.00 0.00 C ATOM 110 C GLY A 8 2.226 3.444 -5.282 1.00 0.00 C ATOM 111 O GLY A 8 1.257 3.694 -5.997 1.00 0.00 O ATOM 0 H GLY A 8 3.332 3.581 -2.711 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.186 5.203 -4.060 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.505 5.161 -5.213 1.00 0.00 H new ATOM 115 N GLU A 9 2.709 2.219 -5.126 1.00 0.00 N ATOM 116 CA GLU A 9 2.122 1.073 -5.802 1.00 0.00 C ATOM 117 C GLU A 9 0.944 0.519 -5.022 1.00 0.00 C ATOM 118 O GLU A 9 0.751 0.843 -3.851 1.00 0.00 O ATOM 119 CB GLU A 9 3.165 -0.024 -5.982 1.00 0.00 C ATOM 120 CG GLU A 9 4.190 0.283 -7.050 1.00 0.00 C ATOM 121 CD GLU A 9 3.563 0.443 -8.418 1.00 0.00 C ATOM 122 OE1 GLU A 9 2.856 -0.484 -8.865 1.00 0.00 O ATOM 123 OE2 GLU A 9 3.770 1.498 -9.056 1.00 0.00 O ATOM 0 H GLU A 9 3.509 1.994 -4.535 1.00 0.00 H new ATOM 0 HA GLU A 9 1.769 1.409 -6.777 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.678 -0.185 -5.034 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.659 -0.956 -6.233 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.722 1.197 -6.788 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.929 -0.518 -7.083 1.00 0.00 H new ATOM 130 N ARG A 10 0.158 -0.316 -5.685 1.00 0.00 N ATOM 131 CA ARG A 10 -0.945 -0.999 -5.035 1.00 0.00 C ATOM 132 C ARG A 10 -0.411 -2.184 -4.240 1.00 0.00 C ATOM 133 O ARG A 10 0.573 -2.815 -4.638 1.00 0.00 O ATOM 134 CB ARG A 10 -1.992 -1.463 -6.062 1.00 0.00 C ATOM 135 CG ARG A 10 -1.659 -2.770 -6.770 1.00 0.00 C ATOM 136 CD ARG A 10 -0.452 -2.645 -7.686 1.00 0.00 C ATOM 137 NE ARG A 10 -0.033 -3.943 -8.214 1.00 0.00 N ATOM 138 CZ ARG A 10 1.168 -4.185 -8.741 1.00 0.00 C ATOM 139 NH1 ARG A 10 2.057 -3.207 -8.870 1.00 0.00 N ATOM 140 NH2 ARG A 10 1.480 -5.410 -9.147 1.00 0.00 N ATOM 0 H ARG A 10 0.266 -0.536 -6.675 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.437 -0.303 -4.356 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.951 -1.574 -5.556 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.116 -0.682 -6.812 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.468 -3.544 -6.026 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.521 -3.094 -7.353 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.691 -1.976 -8.513 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.374 -2.192 -7.138 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.702 -4.712 -8.177 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.824 -2.262 -8.565 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.973 -3.401 -9.274 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.801 -6.166 -9.056 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.398 -5.595 -9.550 1.00 0.00 H new ATOM 154 N CYS A 11 -1.039 -2.475 -3.118 1.00 0.00 N ATOM 155 CA CYS A 11 -0.615 -3.584 -2.286 1.00 0.00 C ATOM 156 C CYS A 11 -1.777 -4.537 -2.024 1.00 0.00 C ATOM 157 O CYS A 11 -2.909 -4.099 -1.822 1.00 0.00 O ATOM 158 CB CYS A 11 -0.032 -3.070 -0.964 1.00 0.00 C ATOM 159 SG CYS A 11 -1.079 -1.855 -0.094 1.00 0.00 S ATOM 0 H CYS A 11 -1.844 -1.960 -2.762 1.00 0.00 H new ATOM 0 HA CYS A 11 0.163 -4.133 -2.817 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.141 -3.920 -0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.939 -2.617 -1.162 1.00 0.00 H new ATOM 164 N PRO A 12 -1.520 -5.857 -2.086 1.00 0.00 N ATOM 165 CA PRO A 12 -2.505 -6.875 -1.699 1.00 0.00 C ATOM 166 C PRO A 12 -2.959 -6.678 -0.259 1.00 0.00 C ATOM 167 O PRO A 12 -2.246 -6.059 0.533 1.00 0.00 O ATOM 168 CB PRO A 12 -1.733 -8.195 -1.833 1.00 0.00 C ATOM 169 CG PRO A 12 -0.634 -7.898 -2.791 1.00 0.00 C ATOM 170 CD PRO A 12 -0.259 -6.463 -2.551 1.00 0.00 C ATOM 0 HA PRO A 12 -3.406 -6.837 -2.311 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.341 -8.523 -0.870 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.376 -8.993 -2.204 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.218 -8.558 -2.626 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.960 -8.050 -3.820 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.530 -6.373 -1.805 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.106 -5.985 -3.460 1.00 0.00 H new ATOM 178 N ASN A 13 -4.140 -7.204 0.069 1.00 0.00 N ATOM 179 CA ASN A 13 -4.700 -7.082 1.412 1.00 0.00 C ATOM 180 C ASN A 13 -3.669 -7.489 2.458 1.00 0.00 C ATOM 181 O ASN A 13 -3.280 -8.655 2.531 1.00 0.00 O ATOM 182 CB ASN A 13 -5.951 -7.956 1.563 1.00 0.00 C ATOM 183 CG ASN A 13 -7.123 -7.487 0.715 1.00 0.00 C ATOM 184 OD1 ASN A 13 -6.947 -6.957 -0.384 1.00 0.00 O ATOM 185 ND2 ASN A 13 -8.332 -7.671 1.220 1.00 0.00 N ATOM 0 H ASN A 13 -4.729 -7.722 -0.583 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.977 -6.039 1.565 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.703 -8.982 1.291 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.252 -7.968 2.610 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.154 -7.371 0.697 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.442 -8.113 2.133 1.00 0.00 H new ATOM 192 N PRO A 14 -3.221 -6.528 3.290 1.00 0.00 N ATOM 193 CA PRO A 14 -2.112 -6.733 4.235 1.00 0.00 C ATOM 194 C PRO A 14 -2.350 -7.877 5.219 1.00 0.00 C ATOM 195 O PRO A 14 -1.403 -8.401 5.811 1.00 0.00 O ATOM 196 CB PRO A 14 -2.012 -5.396 4.983 1.00 0.00 C ATOM 197 CG PRO A 14 -3.302 -4.699 4.725 1.00 0.00 C ATOM 198 CD PRO A 14 -3.754 -5.156 3.370 1.00 0.00 C ATOM 0 HA PRO A 14 -1.201 -7.015 3.707 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.858 -5.554 6.050 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.169 -4.807 4.623 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.040 -4.949 5.487 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.173 -3.617 4.749 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.840 -5.139 3.279 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.358 -4.522 2.577 1.00 0.00 H new ATOM 206 N ARG A 15 -3.608 -8.270 5.388 1.00 0.00 N ATOM 207 CA ARG A 15 -3.947 -9.382 6.269 1.00 0.00 C ATOM 208 C ARG A 15 -3.433 -10.704 5.695 1.00 0.00 C ATOM 209 O ARG A 15 -3.290 -11.690 6.417 1.00 0.00 O ATOM 210 CB ARG A 15 -5.461 -9.460 6.491 1.00 0.00 C ATOM 211 CG ARG A 15 -6.238 -9.944 5.273 1.00 0.00 C ATOM 212 CD ARG A 15 -7.728 -10.114 5.567 1.00 0.00 C ATOM 213 NE ARG A 15 -7.970 -10.965 6.734 1.00 0.00 N ATOM 214 CZ ARG A 15 -9.178 -11.380 7.115 1.00 0.00 C ATOM 215 NH1 ARG A 15 -10.247 -11.071 6.389 1.00 0.00 N ATOM 216 NH2 ARG A 15 -9.312 -12.118 8.213 1.00 0.00 N ATOM 0 H ARG A 15 -4.408 -7.836 4.928 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.463 -9.206 7.230 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.662 -10.129 7.328 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.828 -8.474 6.776 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.110 -9.233 4.457 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.825 -10.895 4.936 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.177 -9.135 5.734 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.221 -10.546 4.696 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.166 -11.258 7.289 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -10.144 -10.516 5.540 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -11.171 -11.389 6.681 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.490 -12.367 8.764 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.236 -12.435 8.504 1.00 0.00 H new ATOM 230 N GLU A 16 -3.159 -10.718 4.390 1.00 0.00 N ATOM 231 CA GLU A 16 -2.633 -11.909 3.727 1.00 0.00 C ATOM 232 C GLU A 16 -1.108 -11.914 3.777 1.00 0.00 C ATOM 233 O GLU A 16 -0.464 -12.905 3.420 1.00 0.00 O ATOM 234 CB GLU A 16 -3.093 -11.973 2.263 1.00 0.00 C ATOM 235 CG GLU A 16 -4.599 -11.974 2.080 1.00 0.00 C ATOM 236 CD GLU A 16 -5.278 -13.126 2.789 1.00 0.00 C ATOM 237 OE1 GLU A 16 -5.175 -14.275 2.305 1.00 0.00 O ATOM 238 OE2 GLU A 16 -5.937 -12.888 3.820 1.00 0.00 O ATOM 0 H GLU A 16 -3.293 -9.917 3.772 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.018 -12.781 4.255 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.674 -11.122 1.726 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.683 -12.873 1.805 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.006 -11.034 2.453 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.831 -12.022 1.016 1.00 0.00 H new ATOM 245 N GLY A 17 -0.537 -10.802 4.222 1.00 0.00 N ATOM 246 CA GLY A 17 0.903 -10.659 4.252 1.00 0.00 C ATOM 247 C GLY A 17 1.339 -9.298 3.749 1.00 0.00 C ATOM 248 O GLY A 17 1.176 -8.989 2.570 1.00 0.00 O ATOM 0 H GLY A 17 -1.052 -9.991 4.565 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.262 -10.803 5.271 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.359 -11.437 3.640 1.00 0.00 H new ATOM 252 N ASP A 18 1.876 -8.473 4.638 1.00 0.00 N ATOM 253 CA ASP A 18 2.302 -7.134 4.256 1.00 0.00 C ATOM 254 C ASP A 18 3.726 -7.159 3.722 1.00 0.00 C ATOM 255 O ASP A 18 4.672 -7.457 4.453 1.00 0.00 O ATOM 256 CB ASP A 18 2.213 -6.159 5.433 1.00 0.00 C ATOM 257 CG ASP A 18 2.571 -4.736 5.034 1.00 0.00 C ATOM 258 OD1 ASP A 18 3.778 -4.403 4.995 1.00 0.00 O ATOM 259 OD2 ASP A 18 1.651 -3.944 4.760 1.00 0.00 O ATOM 0 H ASP A 18 2.026 -8.705 5.620 1.00 0.00 H new ATOM 0 HA ASP A 18 1.627 -6.789 3.472 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.202 -6.176 5.840 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.882 -6.490 6.227 1.00 0.00 H new ATOM 264 N TRP A 19 3.865 -6.874 2.439 1.00 0.00 N ATOM 265 CA TRP A 19 5.173 -6.739 1.818 1.00 0.00 C ATOM 266 C TRP A 19 5.388 -5.285 1.426 1.00 0.00 C ATOM 267 O TRP A 19 6.137 -4.978 0.517 1.00 0.00 O ATOM 268 CB TRP A 19 5.262 -7.630 0.574 1.00 0.00 C ATOM 269 CG TRP A 19 4.773 -9.027 0.809 1.00 0.00 C ATOM 270 CD1 TRP A 19 5.203 -9.888 1.775 1.00 0.00 C ATOM 271 CD2 TRP A 19 3.766 -9.728 0.065 1.00 0.00 C ATOM 272 NE1 TRP A 19 4.524 -11.075 1.684 1.00 0.00 N ATOM 273 CE2 TRP A 19 3.638 -11.006 0.645 1.00 0.00 C ATOM 274 CE3 TRP A 19 2.956 -9.404 -1.029 1.00 0.00 C ATOM 275 CZ2 TRP A 19 2.739 -11.955 0.168 1.00 0.00 C ATOM 276 CZ3 TRP A 19 2.064 -10.350 -1.501 1.00 0.00 C ATOM 277 CH2 TRP A 19 1.962 -11.610 -0.903 1.00 0.00 C ATOM 0 H TRP A 19 3.082 -6.730 1.802 1.00 0.00 H new ATOM 0 HA TRP A 19 5.943 -7.049 2.524 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.680 -7.179 -0.230 1.00 0.00 H new ATOM 0 HB3 TRP A 19 6.297 -7.667 0.235 1.00 0.00 H new ATOM 0 HD1 TRP A 19 5.967 -9.667 2.505 1.00 0.00 H new ATOM 0 HE1 TRP A 19 4.658 -11.881 2.294 1.00 0.00 H new ATOM 0 HE3 TRP A 19 3.026 -8.433 -1.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 2.658 -12.929 0.627 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 1.435 -10.111 -2.346 1.00 0.00 H new ATOM 0 HH2 TRP A 19 1.255 -12.326 -1.295 1.00 0.00 H new ATOM 288 N CYS A 20 4.719 -4.403 2.143 1.00 0.00 N ATOM 289 CA CYS A 20 4.649 -2.984 1.806 1.00 0.00 C ATOM 290 C CYS A 20 5.831 -2.192 2.337 1.00 0.00 C ATOM 291 O CYS A 20 6.049 -1.067 1.900 1.00 0.00 O ATOM 292 CB CYS A 20 3.362 -2.360 2.330 1.00 0.00 C ATOM 293 SG CYS A 20 2.399 -1.495 1.051 1.00 0.00 S ATOM 0 H CYS A 20 4.201 -4.649 2.987 1.00 0.00 H new ATOM 0 HA CYS A 20 4.671 -2.936 0.717 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.744 -3.141 2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.607 -1.657 3.126 1.00 0.00 H new ATOM 298 N CYS A 21 6.676 -2.851 3.119 1.00 0.00 N ATOM 299 CA CYS A 21 7.313 -2.351 4.372 1.00 0.00 C ATOM 300 C CYS A 21 7.344 -0.821 4.618 1.00 0.00 C ATOM 301 O CYS A 21 8.248 -0.317 5.278 1.00 0.00 O ATOM 302 CB CYS A 21 8.753 -2.852 4.390 1.00 0.00 C ATOM 303 SG CYS A 21 8.981 -4.490 3.627 1.00 0.00 S ATOM 0 H CYS A 21 6.964 -3.805 2.900 1.00 0.00 H new ATOM 0 HA CYS A 21 6.674 -2.735 5.167 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.384 -2.130 3.871 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.099 -2.893 5.423 1.00 0.00 H new ATOM 308 N HIS A 22 6.367 -0.100 4.103 1.00 0.00 N ATOM 309 CA HIS A 22 6.018 1.215 4.614 1.00 0.00 C ATOM 310 C HIS A 22 4.699 1.089 5.363 1.00 0.00 C ATOM 311 O HIS A 22 4.687 0.800 6.557 1.00 0.00 O ATOM 312 CB HIS A 22 5.903 2.262 3.501 1.00 0.00 C ATOM 313 CG HIS A 22 7.216 2.763 2.986 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.806 2.296 1.828 1.00 0.00 N ATOM 315 CD2 HIS A 22 8.028 3.739 3.450 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.919 2.972 1.605 1.00 0.00 C ATOM 317 NE2 HIS A 22 9.076 3.850 2.575 1.00 0.00 N ATOM 0 H HIS A 22 5.792 -0.408 3.319 1.00 0.00 H new ATOM 0 HA HIS A 22 6.812 1.559 5.277 1.00 0.00 H new ATOM 0 HB2 HIS A 22 5.341 1.833 2.672 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.326 3.108 3.873 1.00 0.00 H new ATOM 0 HD2 HIS A 22 7.878 4.324 4.346 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.587 2.829 0.769 1.00 0.00 H new ATOM 0 HE2 HIS A 22 9.852 4.506 2.660 1.00 0.00 H new ATOM 326 N LYS A 23 3.586 1.288 4.663 1.00 0.00 N ATOM 327 CA LYS A 23 2.281 0.950 5.208 1.00 0.00 C ATOM 328 C LYS A 23 1.280 0.705 4.082 1.00 0.00 C ATOM 329 O LYS A 23 1.120 1.544 3.195 1.00 0.00 O ATOM 330 CB LYS A 23 1.777 2.055 6.134 1.00 0.00 C ATOM 331 CG LYS A 23 0.608 1.624 7.012 1.00 0.00 C ATOM 332 CD LYS A 23 0.108 2.762 7.892 1.00 0.00 C ATOM 333 CE LYS A 23 1.163 3.216 8.892 1.00 0.00 C ATOM 334 NZ LYS A 23 1.504 2.151 9.873 1.00 0.00 N ATOM 0 H LYS A 23 3.564 1.680 3.722 1.00 0.00 H new ATOM 0 HA LYS A 23 2.383 0.034 5.791 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.597 2.387 6.771 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.473 2.912 5.533 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.207 1.267 6.382 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.915 0.788 7.640 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.183 3.604 7.265 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.785 2.440 8.428 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.064 3.516 8.356 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.801 4.096 9.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.093 2.552 10.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.630 1.763 10.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.028 1.392 9.393 1.00 0.00 H new ATOM 348 N CYS A 24 0.623 -0.441 4.113 1.00 0.00 N ATOM 349 CA CYS A 24 -0.411 -0.761 3.138 1.00 0.00 C ATOM 350 C CYS A 24 -1.760 -0.291 3.661 1.00 0.00 C ATOM 351 O CYS A 24 -2.377 -0.942 4.508 1.00 0.00 O ATOM 352 CB CYS A 24 -0.432 -2.270 2.865 1.00 0.00 C ATOM 353 SG CYS A 24 -1.647 -2.804 1.611 1.00 0.00 S ATOM 0 H CYS A 24 0.787 -1.171 4.806 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.197 -0.249 2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.562 -2.581 2.543 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.642 -2.791 3.799 1.00 0.00 H new ATOM 358 N VAL A 25 -2.208 0.854 3.175 1.00 0.00 N ATOM 359 CA VAL A 25 -3.417 1.468 3.687 1.00 0.00 C ATOM 360 C VAL A 25 -4.549 1.404 2.677 1.00 0.00 C ATOM 361 O VAL A 25 -4.326 1.460 1.468 1.00 0.00 O ATOM 362 CB VAL A 25 -3.183 2.932 4.101 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.288 2.995 5.318 1.00 0.00 C ATOM 364 CG2 VAL A 25 -2.589 3.734 2.958 1.00 0.00 C ATOM 0 H VAL A 25 -1.752 1.376 2.427 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.701 0.896 4.570 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.147 3.374 4.353 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.130 4.036 5.600 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.759 2.462 6.144 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.328 2.532 5.088 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.434 4.764 3.278 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.634 3.298 2.665 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.272 3.717 2.108 1.00 0.00 H new ATOM 374 N PRO A 26 -5.780 1.266 3.173 1.00 0.00 N ATOM 375 CA PRO A 26 -6.967 1.231 2.333 1.00 0.00 C ATOM 376 C PRO A 26 -7.383 2.620 1.867 1.00 0.00 C ATOM 377 O PRO A 26 -7.640 3.513 2.676 1.00 0.00 O ATOM 378 CB PRO A 26 -8.027 0.634 3.251 1.00 0.00 C ATOM 379 CG PRO A 26 -7.612 1.034 4.621 1.00 0.00 C ATOM 380 CD PRO A 26 -6.108 1.129 4.603 1.00 0.00 C ATOM 0 HA PRO A 26 -6.807 0.661 1.418 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -9.019 1.016 3.011 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.071 -0.451 3.152 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.058 1.990 4.898 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.946 0.302 5.356 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.755 1.985 5.178 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.646 0.242 5.036 1.00 0.00 H new ATOM 388 N GLU A 27 -7.436 2.791 0.564 1.00 0.00 N ATOM 389 CA GLU A 27 -7.885 4.035 -0.029 1.00 0.00 C ATOM 390 C GLU A 27 -9.118 3.756 -0.870 1.00 0.00 C ATOM 391 O GLU A 27 -9.015 3.437 -2.055 1.00 0.00 O ATOM 392 CB GLU A 27 -6.786 4.666 -0.891 1.00 0.00 C ATOM 393 CG GLU A 27 -5.525 5.026 -0.126 1.00 0.00 C ATOM 394 CD GLU A 27 -4.514 5.774 -0.971 1.00 0.00 C ATOM 395 OE1 GLU A 27 -4.564 5.673 -2.216 1.00 0.00 O ATOM 396 OE2 GLU A 27 -3.655 6.465 -0.392 1.00 0.00 O ATOM 0 H GLU A 27 -7.171 2.076 -0.113 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.126 4.742 0.765 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.526 3.974 -1.692 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.181 5.566 -1.362 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.792 5.636 0.737 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.067 4.115 0.258 1.00 0.00 H new ATOM 403 N GLY A 28 -10.285 3.855 -0.254 1.00 0.00 N ATOM 404 CA GLY A 28 -11.505 3.494 -0.940 1.00 0.00 C ATOM 405 C GLY A 28 -11.768 2.006 -0.854 1.00 0.00 C ATOM 406 O GLY A 28 -12.074 1.485 0.222 1.00 0.00 O ATOM 0 H GLY A 28 -10.408 4.178 0.706 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.343 4.039 -0.506 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.438 3.793 -1.986 1.00 0.00 H new ATOM 410 N LYS A 29 -11.654 1.319 -1.975 1.00 0.00 N ATOM 411 CA LYS A 29 -11.887 -0.118 -2.013 1.00 0.00 C ATOM 412 C LYS A 29 -10.567 -0.881 -2.108 1.00 0.00 C ATOM 413 O LYS A 29 -10.504 -2.080 -1.824 1.00 0.00 O ATOM 414 CB LYS A 29 -12.786 -0.474 -3.204 1.00 0.00 C ATOM 415 CG LYS A 29 -13.097 -1.956 -3.311 1.00 0.00 C ATOM 416 CD LYS A 29 -13.990 -2.267 -4.496 1.00 0.00 C ATOM 417 CE LYS A 29 -14.294 -3.757 -4.579 1.00 0.00 C ATOM 418 NZ LYS A 29 -14.824 -4.291 -3.294 1.00 0.00 N ATOM 0 H LYS A 29 -11.401 1.730 -2.874 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.386 -0.409 -1.088 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.721 0.080 -3.120 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.302 -0.146 -4.124 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.166 -2.516 -3.402 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.582 -2.291 -2.394 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.921 -1.707 -4.410 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.505 -1.940 -5.416 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.020 -3.935 -5.372 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.387 -4.297 -4.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.267 -5.217 -3.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.044 -4.396 -2.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.532 -3.633 -2.910 1.00 0.00 H new ATOM 432 N ARG A 30 -9.514 -0.178 -2.484 1.00 0.00 N ATOM 433 CA ARG A 30 -8.236 -0.811 -2.750 1.00 0.00 C ATOM 434 C ARG A 30 -7.211 -0.425 -1.700 1.00 0.00 C ATOM 435 O ARG A 30 -7.423 0.499 -0.918 1.00 0.00 O ATOM 436 CB ARG A 30 -7.737 -0.403 -4.132 1.00 0.00 C ATOM 437 CG ARG A 30 -8.739 -0.677 -5.238 1.00 0.00 C ATOM 438 CD ARG A 30 -8.310 -0.060 -6.564 1.00 0.00 C ATOM 439 NE ARG A 30 -9.350 -0.196 -7.580 1.00 0.00 N ATOM 440 CZ ARG A 30 -9.200 0.140 -8.859 1.00 0.00 C ATOM 441 NH1 ARG A 30 -8.026 0.573 -9.307 1.00 0.00 N ATOM 442 NH2 ARG A 30 -10.226 0.025 -9.690 1.00 0.00 N ATOM 0 H ARG A 30 -9.519 0.834 -2.612 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.373 -1.892 -2.715 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.497 0.660 -4.124 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.812 -0.937 -4.349 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.858 -1.754 -5.361 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.713 -0.280 -4.952 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.079 0.995 -6.417 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.396 -0.541 -6.911 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.252 -0.574 -7.290 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.233 0.649 -8.669 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.918 0.829 -10.288 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.123 -0.319 -9.348 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.118 0.281 -10.672 1.00 0.00 H new ATOM 456 N PHE A 31 -6.103 -1.143 -1.691 1.00 0.00 N ATOM 457 CA PHE A 31 -5.002 -0.855 -0.781 1.00 0.00 C ATOM 458 C PHE A 31 -3.811 -0.315 -1.559 1.00 0.00 C ATOM 459 O PHE A 31 -3.514 -0.787 -2.663 1.00 0.00 O ATOM 460 CB PHE A 31 -4.581 -2.109 -0.013 1.00 0.00 C ATOM 461 CG PHE A 31 -5.625 -2.645 0.924 1.00 0.00 C ATOM 462 CD1 PHE A 31 -6.572 -3.557 0.483 1.00 0.00 C ATOM 463 CD2 PHE A 31 -5.652 -2.244 2.248 1.00 0.00 C ATOM 464 CE1 PHE A 31 -7.526 -4.058 1.348 1.00 0.00 C ATOM 465 CE2 PHE A 31 -6.604 -2.741 3.117 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.542 -3.648 2.667 1.00 0.00 C ATOM 0 H PHE A 31 -5.938 -1.938 -2.309 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.343 -0.107 -0.066 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.320 -2.888 -0.729 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.680 -1.885 0.557 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -6.564 -3.879 -0.548 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.921 -1.535 2.606 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -8.258 -4.769 0.993 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.614 -2.420 4.148 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.287 -4.037 3.345 1.00 0.00 H new ATOM 476 N TYR A 32 -3.133 0.665 -0.989 1.00 0.00 N ATOM 477 CA TYR A 32 -1.987 1.281 -1.634 1.00 0.00 C ATOM 478 C TYR A 32 -0.851 1.460 -0.647 1.00 0.00 C ATOM 479 O TYR A 32 -1.074 1.657 0.549 1.00 0.00 O ATOM 480 CB TYR A 32 -2.365 2.627 -2.246 1.00 0.00 C ATOM 481 CG TYR A 32 -3.264 2.507 -3.451 1.00 0.00 C ATOM 482 CD1 TYR A 32 -2.733 2.302 -4.715 1.00 0.00 C ATOM 483 CD2 TYR A 32 -4.641 2.588 -3.323 1.00 0.00 C ATOM 484 CE1 TYR A 32 -3.552 2.181 -5.818 1.00 0.00 C ATOM 485 CE2 TYR A 32 -5.468 2.472 -4.420 1.00 0.00 C ATOM 486 CZ TYR A 32 -4.918 2.268 -5.666 1.00 0.00 C ATOM 487 OH TYR A 32 -5.736 2.145 -6.764 1.00 0.00 O ATOM 0 H TYR A 32 -3.359 1.054 -0.073 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.656 0.618 -2.433 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.863 3.234 -1.490 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.456 3.156 -2.532 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.662 2.236 -4.838 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -5.074 2.745 -2.346 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.124 2.019 -6.796 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.539 2.541 -4.303 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.310 1.561 -7.426 1.00 0.00 H new ATOM 497 N CYS A 33 0.364 1.393 -1.155 1.00 0.00 N ATOM 498 CA CYS A 33 1.540 1.479 -0.319 1.00 0.00 C ATOM 499 C CYS A 33 1.903 2.935 -0.103 1.00 0.00 C ATOM 500 O CYS A 33 2.380 3.612 -1.017 1.00 0.00 O ATOM 501 CB CYS A 33 2.704 0.726 -0.960 1.00 0.00 C ATOM 502 SG CYS A 33 3.722 -0.186 0.236 1.00 0.00 S ATOM 0 H CYS A 33 0.561 1.279 -2.149 1.00 0.00 H new ATOM 0 HA CYS A 33 1.328 1.019 0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.312 0.027 -1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.335 1.436 -1.496 1.00 0.00 H new ATOM 507 N ARG A 34 1.659 3.414 1.104 1.00 0.00 N ATOM 508 CA ARG A 34 1.853 4.818 1.425 1.00 0.00 C ATOM 509 C ARG A 34 2.836 4.967 2.571 1.00 0.00 C ATOM 510 O ARG A 34 3.055 4.031 3.342 1.00 0.00 O ATOM 511 CB ARG A 34 0.524 5.465 1.820 1.00 0.00 C ATOM 512 CG ARG A 34 -0.566 5.376 0.766 1.00 0.00 C ATOM 513 CD ARG A 34 -0.180 6.062 -0.535 1.00 0.00 C ATOM 514 NE ARG A 34 -1.280 6.029 -1.497 1.00 0.00 N ATOM 515 CZ ARG A 34 -1.126 6.085 -2.815 1.00 0.00 C ATOM 516 NH1 ARG A 34 0.080 6.252 -3.341 1.00 0.00 N ATOM 517 NH2 ARG A 34 -2.186 5.988 -3.603 1.00 0.00 N ATOM 0 H ARG A 34 1.324 2.847 1.883 1.00 0.00 H new ATOM 0 HA ARG A 34 2.249 5.315 0.539 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.165 4.994 2.735 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.702 6.515 2.051 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.789 4.328 0.567 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.479 5.828 1.154 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.100 7.096 -0.335 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.695 5.572 -0.962 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.230 5.958 -1.132 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.894 6.338 -2.733 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.193 6.294 -4.354 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.114 5.871 -3.197 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.074 6.030 -4.616 1.00 0.00 H new ATOM 531 N ASP A 35 3.429 6.141 2.674 1.00 0.00 N ATOM 532 CA ASP A 35 4.345 6.442 3.755 1.00 0.00 C ATOM 533 C ASP A 35 3.615 7.206 4.858 1.00 0.00 C ATOM 534 O ASP A 35 3.557 8.434 4.869 1.00 0.00 O ATOM 535 CB ASP A 35 5.561 7.228 3.231 1.00 0.00 C ATOM 536 CG ASP A 35 5.209 8.557 2.581 1.00 0.00 C ATOM 537 OD1 ASP A 35 4.634 8.551 1.470 1.00 0.00 O ATOM 538 OD2 ASP A 35 5.520 9.615 3.171 1.00 0.00 O ATOM 0 H ASP A 35 3.290 6.907 2.015 1.00 0.00 H new ATOM 0 HA ASP A 35 4.717 5.509 4.178 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.246 7.411 4.059 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.094 6.612 2.507 1.00 0.00 H new ATOM 543 N GLN A 36 3.035 6.460 5.783 1.00 0.00 N ATOM 544 CA GLN A 36 2.279 7.053 6.876 1.00 0.00 C ATOM 545 C GLN A 36 3.018 6.872 8.193 1.00 0.00 C ATOM 546 O GLN A 36 2.773 5.862 8.881 1.00 0.00 O ATOM 547 CB GLN A 36 0.881 6.431 6.963 1.00 0.00 C ATOM 548 CG GLN A 36 -0.004 6.742 5.766 1.00 0.00 C ATOM 549 CD GLN A 36 -0.373 8.210 5.669 1.00 0.00 C ATOM 550 OE1 GLN A 36 -0.474 8.908 6.678 1.00 0.00 O ATOM 551 NE2 GLN A 36 -0.582 8.690 4.456 1.00 0.00 N ATOM 552 OXT GLN A 36 3.849 7.739 8.530 1.00 0.00 O ATOM 0 H GLN A 36 3.073 5.441 5.800 1.00 0.00 H new ATOM 0 HA GLN A 36 2.172 8.120 6.680 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.980 5.350 7.059 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.390 6.788 7.869 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.510 6.441 4.853 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.915 6.147 5.830 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.489 8.081 3.643 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.837 9.670 4.332 1.00 0.00 H new TER 561 GLN A 36