USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 283 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+ -159:sc= 0 (180deg=-0.39) USER MOD Single : A 5 ASN :FLIP amide:sc= 0.54 F(o=-0.62,f=0.54) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc=-0.00446 USER MOD Single : A 13 GLN : amide:sc= -0.259 K(o=-0.26,f=-1.7) USER MOD Single : A 16 LYS NZ :NH3+ 168:sc= -0.0146 (180deg=-0.16) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -160:sc= -0.216 (180deg=-0.594) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.167 K(o=-0.17,f=-1.9) USER MOD Single : A 32 LYS NZ :NH3+ -170:sc=-0.00202 (180deg=-0.127) USER MOD Single : A 34 HIS : no HD1:sc= -0.32 X(o=-0.32,f=-0.28) USER MOD Single : A 36 THR OG1 : rot 178:sc= 0.335! USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.228 -6.621 8.737 1.00 0.00 N ATOM 2 CA GLY A 1 0.526 -6.108 7.551 1.00 0.00 C ATOM 3 C GLY A 1 -0.514 -5.080 7.965 1.00 0.00 C ATOM 4 O GLY A 1 -1.212 -5.238 8.966 1.00 0.00 O ATOM 0 H1 GLY A 1 2.141 -7.029 8.451 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.392 -5.843 9.407 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.649 -7.354 9.193 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.241 -5.657 6.862 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.046 -6.929 7.019 1.00 0.00 H new ATOM 9 N VAL A 2 -0.619 -4.009 7.196 1.00 0.00 N ATOM 10 CA VAL A 2 -1.603 -2.983 7.539 1.00 0.00 C ATOM 11 C VAL A 2 -1.958 -2.222 6.260 1.00 0.00 C ATOM 12 O VAL A 2 -1.130 -1.565 5.628 1.00 0.00 O ATOM 13 CB VAL A 2 -1.078 -2.144 8.712 1.00 0.00 C ATOM 14 CG1 VAL A 2 0.168 -1.322 8.387 1.00 0.00 C ATOM 15 CG2 VAL A 2 -2.166 -1.202 9.205 1.00 0.00 C ATOM 0 H VAL A 2 -0.062 -3.826 6.361 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.543 -3.394 7.907 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.794 -2.863 9.481 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.473 -0.759 9.269 1.00 0.00 H new ATOM 0 HG12 VAL A 2 0.975 -1.989 8.085 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -0.054 -0.630 7.574 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.785 -0.610 10.037 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.466 -0.537 8.395 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.027 -1.782 9.536 1.00 0.00 H new ATOM 25 N GLU A 3 -3.216 -2.370 5.863 1.00 0.00 N ATOM 26 CA GLU A 3 -3.710 -1.709 4.649 1.00 0.00 C ATOM 27 C GLU A 3 -4.404 -0.387 4.930 1.00 0.00 C ATOM 28 O GLU A 3 -5.038 -0.210 5.970 1.00 0.00 O ATOM 29 CB GLU A 3 -4.660 -2.676 3.932 1.00 0.00 C ATOM 30 CG GLU A 3 -5.978 -2.951 4.665 1.00 0.00 C ATOM 31 CD GLU A 3 -7.131 -2.128 4.104 1.00 0.00 C ATOM 32 OE1 GLU A 3 -7.298 -1.926 2.902 1.00 0.00 O ATOM 33 OE2 GLU A 3 -7.946 -1.648 5.095 1.00 0.00 O ATOM 0 H GLU A 3 -3.910 -2.934 6.354 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.854 -1.465 4.019 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.888 -2.273 2.945 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.143 -3.623 3.778 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.220 -4.011 4.589 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.856 -2.727 5.725 1.00 0.00 H new ATOM 41 N ILE A 4 -4.282 0.533 3.978 1.00 0.00 N ATOM 42 CA ILE A 4 -4.916 1.845 4.134 1.00 0.00 C ATOM 43 C ILE A 4 -6.291 1.726 3.489 1.00 0.00 C ATOM 44 O ILE A 4 -6.596 0.718 2.853 1.00 0.00 O ATOM 45 CB ILE A 4 -4.058 2.956 3.517 1.00 0.00 C ATOM 46 CG1 ILE A 4 -3.651 2.668 2.066 1.00 0.00 C ATOM 47 CG2 ILE A 4 -2.825 3.132 4.405 1.00 0.00 C ATOM 48 CD1 ILE A 4 -3.033 3.897 1.397 1.00 0.00 C ATOM 0 H ILE A 4 -3.764 0.404 3.109 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.017 2.125 5.183 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.646 3.873 3.474 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.937 1.845 2.045 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.525 2.346 1.500 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.190 3.917 3.995 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.138 3.408 5.412 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.267 2.196 4.442 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.758 3.653 0.371 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.756 4.712 1.395 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -2.144 4.203 1.948 1.00 0.00 H new ATOM 60 N ASN A 5 -7.116 2.753 3.631 1.00 0.00 N ATOM 61 CA ASN A 5 -8.460 2.708 3.039 1.00 0.00 C ATOM 62 C ASN A 5 -8.498 3.303 1.634 1.00 0.00 C ATOM 63 O ASN A 5 -9.218 4.268 1.382 1.00 0.00 O ATOM 64 CB ASN A 5 -9.396 3.491 3.959 1.00 0.00 C ATOM 65 CG ASN A 5 -8.825 4.856 4.318 1.00 0.00 C ATOM 66 OD1 ASN A 5 -8.415 5.007 5.564 1.00 0.00 O flip ATOM 67 ND2 ASN A 5 -8.755 5.774 3.502 1.00 0.00 N flip ATOM 0 H ASN A 5 -6.894 3.611 4.136 1.00 0.00 H new ATOM 0 HA ASN A 5 -8.770 1.667 2.945 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -10.362 3.618 3.471 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -9.572 2.919 4.870 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -9.079 5.632 2.545 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.373 6.677 3.782 1.00 0.00 H new ATOM 74 N VAL A 6 -7.730 2.730 0.708 1.00 0.00 N ATOM 75 CA VAL A 6 -7.702 3.234 -0.676 1.00 0.00 C ATOM 76 C VAL A 6 -7.588 2.011 -1.578 1.00 0.00 C ATOM 77 O VAL A 6 -6.746 1.136 -1.378 1.00 0.00 O ATOM 78 CB VAL A 6 -6.464 4.092 -1.010 1.00 0.00 C ATOM 79 CG1 VAL A 6 -6.628 4.797 -2.357 1.00 0.00 C ATOM 80 CG2 VAL A 6 -6.128 5.189 0.000 1.00 0.00 C ATOM 0 H VAL A 6 -7.125 1.927 0.881 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.594 3.846 -0.812 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.655 3.362 -1.006 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.740 5.394 -2.566 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.758 4.053 -3.143 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.503 5.447 -2.324 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.242 5.730 -0.332 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.967 5.880 0.079 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.935 4.740 0.974 1.00 0.00 H new ATOM 90 N LYS A 7 -8.453 1.935 -2.572 1.00 0.00 N ATOM 91 CA LYS A 7 -8.397 0.792 -3.482 1.00 0.00 C ATOM 92 C LYS A 7 -7.275 1.105 -4.458 1.00 0.00 C ATOM 93 O LYS A 7 -7.229 2.196 -5.025 1.00 0.00 O ATOM 94 CB LYS A 7 -9.723 0.633 -4.224 1.00 0.00 C ATOM 95 CG LYS A 7 -10.853 0.250 -3.269 1.00 0.00 C ATOM 96 CD LYS A 7 -12.146 0.022 -4.047 1.00 0.00 C ATOM 97 CE LYS A 7 -13.276 -0.367 -3.098 1.00 0.00 C ATOM 98 NZ LYS A 7 -14.514 -0.583 -3.861 1.00 0.00 N ATOM 0 H LYS A 7 -9.181 2.621 -2.772 1.00 0.00 H new ATOM 0 HA LYS A 7 -8.220 -0.142 -2.948 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -9.973 1.565 -4.730 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -9.621 -0.131 -4.995 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -10.585 -0.654 -2.721 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -10.998 1.039 -2.531 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.415 0.927 -4.591 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.998 -0.763 -4.788 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.010 -1.273 -2.554 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.427 0.418 -2.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.281 -0.848 -3.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.771 0.292 -4.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.367 -1.346 -4.552 1.00 0.00 H new ATOM 111 N CYS A 8 -6.371 0.160 -4.670 1.00 0.00 N ATOM 112 CA CYS A 8 -5.269 0.427 -5.597 1.00 0.00 C ATOM 113 C CYS A 8 -5.636 0.115 -7.041 1.00 0.00 C ATOM 114 O CYS A 8 -6.786 -0.136 -7.398 1.00 0.00 O ATOM 115 CB CYS A 8 -4.087 -0.444 -5.167 1.00 0.00 C ATOM 116 SG CYS A 8 -4.340 -2.155 -5.681 1.00 0.00 S ATOM 0 H CYS A 8 -6.370 -0.763 -4.236 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.024 1.488 -5.559 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.166 -0.059 -5.605 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.969 -0.397 -4.084 1.00 0.00 H new ATOM 121 N SER A 9 -4.598 0.112 -7.857 1.00 0.00 N ATOM 122 CA SER A 9 -4.754 -0.174 -9.278 1.00 0.00 C ATOM 123 C SER A 9 -3.540 -1.005 -9.659 1.00 0.00 C ATOM 124 O SER A 9 -3.234 -1.254 -10.825 1.00 0.00 O ATOM 125 CB SER A 9 -4.701 1.132 -10.046 1.00 0.00 C ATOM 126 OG SER A 9 -5.977 1.755 -10.054 1.00 0.00 O ATOM 0 H SER A 9 -3.640 0.303 -7.565 1.00 0.00 H new ATOM 0 HA SER A 9 -5.693 -0.684 -9.495 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.967 1.798 -9.592 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.374 0.946 -11.069 1.00 0.00 H new ATOM 0 HG SER A 9 -5.927 2.598 -10.552 1.00 0.00 H new ATOM 132 N GLY A 10 -2.865 -1.438 -8.612 1.00 0.00 N ATOM 133 CA GLY A 10 -1.663 -2.256 -8.771 1.00 0.00 C ATOM 134 C GLY A 10 -0.640 -1.895 -7.705 1.00 0.00 C ATOM 135 O GLY A 10 -0.751 -0.861 -7.047 1.00 0.00 O ATOM 0 H GLY A 10 -3.121 -1.242 -7.644 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.920 -3.313 -8.696 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.237 -2.101 -9.762 1.00 0.00 H new ATOM 139 N SER A 11 0.332 -2.777 -7.511 1.00 0.00 N ATOM 140 CA SER A 11 1.382 -2.513 -6.509 1.00 0.00 C ATOM 141 C SER A 11 2.172 -1.185 -6.702 1.00 0.00 C ATOM 142 O SER A 11 2.424 -0.531 -5.688 1.00 0.00 O ATOM 143 CB SER A 11 2.265 -3.740 -6.343 1.00 0.00 C ATOM 144 OG SER A 11 3.063 -3.945 -7.500 1.00 0.00 O ATOM 0 H SER A 11 0.424 -3.660 -8.013 1.00 0.00 H new ATOM 0 HA SER A 11 0.870 -2.332 -5.564 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.906 -3.617 -5.470 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.645 -4.618 -6.162 1.00 0.00 H new ATOM 0 HG SER A 11 3.625 -4.738 -7.373 1.00 0.00 H new ATOM 150 N PRO A 12 2.527 -0.589 -7.873 1.00 0.00 N ATOM 151 CA PRO A 12 3.262 0.692 -7.852 1.00 0.00 C ATOM 152 C PRO A 12 2.398 1.894 -7.407 1.00 0.00 C ATOM 153 O PRO A 12 2.934 2.950 -7.073 1.00 0.00 O ATOM 154 CB PRO A 12 3.825 0.873 -9.262 1.00 0.00 C ATOM 155 CG PRO A 12 3.148 -0.202 -10.102 1.00 0.00 C ATOM 156 CD PRO A 12 2.885 -1.318 -9.101 1.00 0.00 C ATOM 0 HA PRO A 12 4.055 0.659 -7.105 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.608 1.869 -9.648 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.909 0.756 -9.272 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.224 0.161 -10.551 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.788 -0.537 -10.918 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.078 -1.973 -9.430 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.765 -1.945 -8.956 1.00 0.00 H new ATOM 164 N GLN A 13 1.063 1.755 -7.387 1.00 0.00 N ATOM 165 CA GLN A 13 0.172 2.834 -6.957 1.00 0.00 C ATOM 166 C GLN A 13 -0.095 2.634 -5.449 1.00 0.00 C ATOM 167 O GLN A 13 -0.770 3.442 -4.815 1.00 0.00 O ATOM 168 CB GLN A 13 -1.146 2.768 -7.734 1.00 0.00 C ATOM 169 CG GLN A 13 -0.971 2.996 -9.239 1.00 0.00 C ATOM 170 CD GLN A 13 -0.461 4.396 -9.546 1.00 0.00 C ATOM 171 OE1 GLN A 13 -0.478 5.292 -8.703 1.00 0.00 O ATOM 172 NE2 GLN A 13 0.000 4.598 -10.767 1.00 0.00 N ATOM 0 H GLN A 13 0.580 0.901 -7.665 1.00 0.00 H new ATOM 0 HA GLN A 13 0.626 3.807 -7.144 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.608 1.794 -7.572 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.832 3.516 -7.337 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.274 2.260 -9.639 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.924 2.838 -9.743 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.001 3.835 -11.444 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.355 5.517 -11.033 1.00 0.00 H new ATOM 181 N CYS A 14 0.384 1.528 -4.876 1.00 0.00 N ATOM 182 CA CYS A 14 0.193 1.264 -3.448 1.00 0.00 C ATOM 183 C CYS A 14 1.344 2.043 -2.828 1.00 0.00 C ATOM 184 O CYS A 14 1.182 2.741 -1.822 1.00 0.00 O ATOM 185 CB CYS A 14 0.363 -0.238 -3.178 1.00 0.00 C ATOM 186 SG CYS A 14 0.233 -0.642 -1.434 1.00 0.00 S ATOM 0 H CYS A 14 0.903 0.805 -5.374 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.787 1.545 -3.063 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.394 -0.792 -3.733 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.334 -0.563 -3.552 1.00 0.00 H new ATOM 191 N LEU A 15 2.501 1.796 -3.454 1.00 0.00 N ATOM 192 CA LEU A 15 3.785 2.410 -3.089 1.00 0.00 C ATOM 193 C LEU A 15 3.704 3.895 -2.779 1.00 0.00 C ATOM 194 O LEU A 15 4.067 4.315 -1.680 1.00 0.00 O ATOM 195 CB LEU A 15 4.784 2.103 -4.215 1.00 0.00 C ATOM 196 CG LEU A 15 6.214 2.616 -3.997 1.00 0.00 C ATOM 197 CD1 LEU A 15 6.885 1.949 -2.798 1.00 0.00 C ATOM 198 CD2 LEU A 15 7.033 2.296 -5.244 1.00 0.00 C ATOM 0 H LEU A 15 2.573 1.153 -4.242 1.00 0.00 H new ATOM 0 HA LEU A 15 4.120 1.974 -2.148 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.823 1.023 -4.356 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.402 2.532 -5.141 1.00 0.00 H new ATOM 0 HG LEU A 15 6.165 3.688 -3.806 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.895 2.342 -2.681 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.308 2.156 -1.897 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.931 0.872 -2.959 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.054 2.653 -5.110 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.043 1.218 -5.406 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.587 2.788 -6.108 1.00 0.00 H new ATOM 210 N LYS A 16 3.348 4.628 -3.834 1.00 0.00 N ATOM 211 CA LYS A 16 3.201 6.099 -3.771 1.00 0.00 C ATOM 212 C LYS A 16 2.493 6.642 -2.499 1.00 0.00 C ATOM 213 O LYS A 16 3.128 7.449 -1.821 1.00 0.00 O ATOM 214 CB LYS A 16 2.713 6.643 -5.126 1.00 0.00 C ATOM 215 CG LYS A 16 2.787 8.169 -5.159 1.00 0.00 C ATOM 216 CD LYS A 16 2.464 8.735 -6.546 1.00 0.00 C ATOM 217 CE LYS A 16 1.016 8.511 -6.991 1.00 0.00 C ATOM 218 NZ LYS A 16 0.078 9.174 -6.073 1.00 0.00 N ATOM 0 H LYS A 16 3.153 4.232 -4.753 1.00 0.00 H new ATOM 0 HA LYS A 16 4.191 6.528 -3.618 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.321 6.228 -5.930 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.687 6.321 -5.304 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.090 8.581 -4.429 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.786 8.489 -4.862 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.672 9.805 -6.547 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.132 8.280 -7.277 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.877 8.897 -8.001 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.803 7.443 -7.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.872 9.185 -6.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.050 8.656 -5.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.392 10.151 -5.902 1.00 0.00 H new ATOM 231 N PRO A 17 1.281 6.277 -2.040 1.00 0.00 N ATOM 232 CA PRO A 17 0.757 6.875 -0.820 1.00 0.00 C ATOM 233 C PRO A 17 1.496 6.305 0.387 1.00 0.00 C ATOM 234 O PRO A 17 1.783 7.061 1.314 1.00 0.00 O ATOM 235 CB PRO A 17 -0.735 6.528 -0.845 1.00 0.00 C ATOM 236 CG PRO A 17 -0.867 5.341 -1.799 1.00 0.00 C ATOM 237 CD PRO A 17 0.251 5.575 -2.809 1.00 0.00 C ATOM 0 HA PRO A 17 0.895 7.954 -0.753 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.094 6.271 0.152 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.328 7.375 -1.189 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -0.746 4.391 -1.278 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.845 5.318 -2.280 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.626 4.635 -3.214 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.093 6.172 -3.654 1.00 0.00 H new ATOM 245 N CYS A 18 1.681 4.979 0.419 1.00 0.00 N ATOM 246 CA CYS A 18 2.389 4.297 1.523 1.00 0.00 C ATOM 247 C CYS A 18 3.691 4.946 1.991 1.00 0.00 C ATOM 248 O CYS A 18 3.876 5.240 3.166 1.00 0.00 O ATOM 249 CB CYS A 18 2.577 2.811 1.231 1.00 0.00 C ATOM 250 SG CYS A 18 1.177 1.958 1.987 1.00 0.00 S ATOM 0 H CYS A 18 1.349 4.348 -0.311 1.00 0.00 H new ATOM 0 HA CYS A 18 1.720 4.415 2.375 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.609 2.628 0.157 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.519 2.451 1.644 1.00 0.00 H new ATOM 255 N LYS A 19 4.551 5.346 1.070 1.00 0.00 N ATOM 256 CA LYS A 19 5.812 5.967 1.498 1.00 0.00 C ATOM 257 C LYS A 19 5.642 7.449 1.852 1.00 0.00 C ATOM 258 O LYS A 19 6.493 8.019 2.534 1.00 0.00 O ATOM 259 CB LYS A 19 6.820 5.781 0.362 1.00 0.00 C ATOM 260 CG LYS A 19 8.233 6.191 0.770 1.00 0.00 C ATOM 261 CD LYS A 19 9.215 5.900 -0.361 1.00 0.00 C ATOM 262 CE LYS A 19 10.629 6.305 0.043 1.00 0.00 C ATOM 263 NZ LYS A 19 11.562 6.019 -1.056 1.00 0.00 N ATOM 0 H LYS A 19 4.418 5.262 0.062 1.00 0.00 H new ATOM 0 HA LYS A 19 6.165 5.487 2.411 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.823 4.737 0.049 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.507 6.371 -0.499 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.255 7.253 1.016 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.531 5.650 1.668 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.191 4.839 -0.608 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.917 6.443 -1.258 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.657 7.367 0.289 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.931 5.762 0.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.524 6.297 -0.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.544 5.002 -1.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.279 6.556 -1.900 1.00 0.00 H new ATOM 276 N ASP A 20 4.526 8.050 1.432 1.00 0.00 N ATOM 277 CA ASP A 20 4.238 9.461 1.717 1.00 0.00 C ATOM 278 C ASP A 20 3.144 9.543 2.787 1.00 0.00 C ATOM 279 O ASP A 20 2.474 10.558 2.973 1.00 0.00 O ATOM 280 CB ASP A 20 3.825 10.141 0.411 1.00 0.00 C ATOM 281 CG ASP A 20 3.787 11.656 0.546 1.00 0.00 C ATOM 282 OD1 ASP A 20 4.761 12.332 0.873 1.00 0.00 O ATOM 283 OD2 ASP A 20 2.547 12.163 0.262 1.00 0.00 O ATOM 0 H ASP A 20 3.802 7.579 0.890 1.00 0.00 H new ATOM 0 HA ASP A 20 5.116 9.977 2.107 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.524 9.865 -0.379 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.842 9.779 0.108 1.00 0.00 H new ATOM 289 N ALA A 21 3.021 8.459 3.535 1.00 0.00 N ATOM 290 CA ALA A 21 2.011 8.410 4.595 1.00 0.00 C ATOM 291 C ALA A 21 2.419 7.476 5.726 1.00 0.00 C ATOM 292 O ALA A 21 1.616 6.724 6.275 1.00 0.00 O ATOM 293 CB ALA A 21 0.660 7.972 4.030 1.00 0.00 C ATOM 0 H ALA A 21 3.589 7.617 3.438 1.00 0.00 H new ATOM 0 HA ALA A 21 1.926 9.417 5.002 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.077 7.942 4.832 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.337 8.681 3.267 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.755 6.981 3.587 1.00 0.00 H new ATOM 299 N GLY A 22 3.688 7.544 6.084 1.00 0.00 N ATOM 300 CA GLY A 22 4.189 6.701 7.170 1.00 0.00 C ATOM 301 C GLY A 22 4.070 5.195 6.977 1.00 0.00 C ATOM 302 O GLY A 22 3.481 4.504 7.805 1.00 0.00 O ATOM 0 H GLY A 22 4.382 8.157 5.655 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.240 6.942 7.330 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.657 6.970 8.083 1.00 0.00 H new ATOM 306 N MET A 23 4.659 4.670 5.918 1.00 0.00 N ATOM 307 CA MET A 23 4.575 3.219 5.698 1.00 0.00 C ATOM 308 C MET A 23 5.806 2.866 4.879 1.00 0.00 C ATOM 309 O MET A 23 6.378 3.749 4.242 1.00 0.00 O ATOM 310 CB MET A 23 3.272 2.861 4.982 1.00 0.00 C ATOM 311 CG MET A 23 2.522 1.695 5.609 1.00 0.00 C ATOM 312 SD MET A 23 1.911 2.173 7.230 1.00 0.00 S ATOM 313 CE MET A 23 2.872 1.030 8.224 1.00 0.00 C ATOM 0 H MET A 23 5.183 5.193 5.216 1.00 0.00 H new ATOM 0 HA MET A 23 4.559 2.653 6.629 1.00 0.00 H new ATOM 0 HB2 MET A 23 2.622 3.736 4.974 1.00 0.00 H new ATOM 0 HB3 MET A 23 3.495 2.620 3.943 1.00 0.00 H new ATOM 0 HG2 MET A 23 1.691 1.398 4.969 1.00 0.00 H new ATOM 0 HG3 MET A 23 3.181 0.831 5.698 1.00 0.00 H new ATOM 0 HE1 MET A 23 2.401 0.911 9.200 1.00 0.00 H new ATOM 0 HE2 MET A 23 2.919 0.063 7.723 1.00 0.00 H new ATOM 0 HE3 MET A 23 3.881 1.420 8.354 1.00 0.00 H new ATOM 323 N ARG A 24 6.236 1.607 4.881 1.00 0.00 N ATOM 324 CA ARG A 24 7.431 1.280 4.095 1.00 0.00 C ATOM 325 C ARG A 24 7.059 1.108 2.629 1.00 0.00 C ATOM 326 O ARG A 24 6.552 2.007 1.960 1.00 0.00 O ATOM 327 CB ARG A 24 8.195 0.097 4.719 1.00 0.00 C ATOM 328 CG ARG A 24 8.607 0.390 6.161 1.00 0.00 C ATOM 329 CD ARG A 24 9.553 -0.680 6.711 1.00 0.00 C ATOM 330 NE ARG A 24 10.889 -0.541 6.129 1.00 0.00 N ATOM 331 CZ ARG A 24 11.849 -1.381 6.486 1.00 0.00 C ATOM 332 NH1 ARG A 24 11.616 -2.344 7.361 1.00 0.00 N ATOM 333 NH2 ARG A 24 13.054 -1.256 5.961 1.00 0.00 N ATOM 0 H ARG A 24 5.807 0.832 5.386 1.00 0.00 H new ATOM 0 HA ARG A 24 8.139 2.108 4.123 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.569 -0.795 4.693 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.082 -0.119 4.123 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.093 1.364 6.209 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.718 0.446 6.789 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.613 -0.595 7.796 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.156 -1.671 6.490 1.00 0.00 H new ATOM 0 HE ARG A 24 11.080 0.198 5.453 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.688 -2.447 7.770 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.365 -2.984 7.627 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.241 -0.516 5.285 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.798 -1.900 6.232 1.00 0.00 H new ATOM 346 N PHE A 25 7.330 -0.073 2.142 1.00 0.00 N ATOM 347 CA PHE A 25 7.033 -0.377 0.743 1.00 0.00 C ATOM 348 C PHE A 25 5.576 -0.751 0.570 1.00 0.00 C ATOM 349 O PHE A 25 4.918 -1.234 1.488 1.00 0.00 O ATOM 350 CB PHE A 25 7.873 -1.539 0.226 1.00 0.00 C ATOM 351 CG PHE A 25 9.182 -1.684 0.970 1.00 0.00 C ATOM 352 CD1 PHE A 25 10.196 -0.845 0.715 1.00 0.00 C ATOM 353 CD2 PHE A 25 9.338 -2.669 1.867 1.00 0.00 C ATOM 354 CE1 PHE A 25 11.360 -0.983 1.363 1.00 0.00 C ATOM 355 CE2 PHE A 25 10.503 -2.807 2.514 1.00 0.00 C ATOM 356 CZ PHE A 25 11.514 -1.964 2.263 1.00 0.00 C ATOM 0 H PHE A 25 7.749 -0.838 2.672 1.00 0.00 H new ATOM 0 HA PHE A 25 7.267 0.525 0.177 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.303 -2.464 0.317 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.076 -1.392 -0.835 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.074 -0.057 -0.014 1.00 0.00 H new ATOM 0 HD2 PHE A 25 8.525 -3.351 2.068 1.00 0.00 H new ATOM 0 HE1 PHE A 25 12.175 -0.304 1.160 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.627 -3.598 3.238 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.452 -2.075 2.786 1.00 0.00 H new ATOM 366 N GLY A 26 5.104 -0.555 -0.647 1.00 0.00 N ATOM 367 CA GLY A 26 3.710 -0.870 -0.959 1.00 0.00 C ATOM 368 C GLY A 26 3.586 -2.189 -1.686 1.00 0.00 C ATOM 369 O GLY A 26 4.384 -2.541 -2.553 1.00 0.00 O ATOM 0 H GLY A 26 5.648 -0.186 -1.427 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.130 -0.906 -0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.285 -0.075 -1.572 1.00 0.00 H new ATOM 373 N LYS A 27 2.538 -2.900 -1.314 1.00 0.00 N ATOM 374 CA LYS A 27 2.272 -4.206 -1.931 1.00 0.00 C ATOM 375 C LYS A 27 0.762 -4.310 -2.063 1.00 0.00 C ATOM 376 O LYS A 27 0.053 -4.486 -1.074 1.00 0.00 O ATOM 377 CB LYS A 27 2.757 -5.356 -1.045 1.00 0.00 C ATOM 378 CG LYS A 27 4.276 -5.518 -1.062 1.00 0.00 C ATOM 379 CD LYS A 27 4.698 -6.686 -0.175 1.00 0.00 C ATOM 380 CE LYS A 27 6.215 -6.848 -0.193 1.00 0.00 C ATOM 381 NZ LYS A 27 6.605 -7.976 0.665 1.00 0.00 N ATOM 0 H LYS A 27 1.864 -2.612 -0.604 1.00 0.00 H new ATOM 0 HA LYS A 27 2.791 -4.279 -2.886 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.426 -5.184 -0.021 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.294 -6.285 -1.378 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.618 -5.687 -2.083 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.750 -4.600 -0.714 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.356 -6.517 0.846 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.224 -7.604 -0.522 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.560 -7.019 -1.213 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.692 -5.932 0.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.639 -8.082 0.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.290 -7.796 1.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.162 -8.849 0.314 1.00 0.00 H new ATOM 394 N CYS A 28 0.244 -4.203 -3.279 1.00 0.00 N ATOM 395 CA CYS A 28 -1.208 -4.299 -3.415 1.00 0.00 C ATOM 396 C CYS A 28 -1.674 -5.746 -3.317 1.00 0.00 C ATOM 397 O CYS A 28 -1.035 -6.668 -3.821 1.00 0.00 O ATOM 398 CB CYS A 28 -1.759 -3.638 -4.673 1.00 0.00 C ATOM 399 SG CYS A 28 -3.513 -3.371 -4.353 1.00 0.00 S ATOM 0 H CYS A 28 0.769 -4.058 -4.142 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.617 -3.734 -2.577 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.250 -2.696 -4.876 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.612 -4.274 -5.546 1.00 0.00 H new ATOM 404 N MET A 29 -2.798 -5.924 -2.639 1.00 0.00 N ATOM 405 CA MET A 29 -3.364 -7.262 -2.470 1.00 0.00 C ATOM 406 C MET A 29 -4.882 -7.115 -2.494 1.00 0.00 C ATOM 407 O MET A 29 -5.451 -6.313 -1.751 1.00 0.00 O ATOM 408 CB MET A 29 -2.847 -7.849 -1.155 1.00 0.00 C ATOM 409 CG MET A 29 -3.127 -9.347 -1.016 1.00 0.00 C ATOM 410 SD MET A 29 -4.829 -9.652 -0.509 1.00 0.00 S ATOM 411 CE MET A 29 -4.781 -11.449 -0.427 1.00 0.00 C ATOM 0 H MET A 29 -3.333 -5.174 -2.201 1.00 0.00 H new ATOM 0 HA MET A 29 -3.069 -7.947 -3.265 1.00 0.00 H new ATOM 0 HB2 MET A 29 -1.773 -7.678 -1.085 1.00 0.00 H new ATOM 0 HB3 MET A 29 -3.309 -7.320 -0.321 1.00 0.00 H new ATOM 0 HG2 MET A 29 -2.934 -9.845 -1.966 1.00 0.00 H new ATOM 0 HG3 MET A 29 -2.445 -9.780 -0.285 1.00 0.00 H new ATOM 0 HE1 MET A 29 -5.758 -11.826 -0.125 1.00 0.00 H new ATOM 0 HE2 MET A 29 -4.524 -11.851 -1.407 1.00 0.00 H new ATOM 0 HE3 MET A 29 -4.032 -11.760 0.301 1.00 0.00 H new ATOM 421 N ASN A 30 -5.507 -7.864 -3.402 1.00 0.00 N ATOM 422 CA ASN A 30 -6.972 -7.847 -3.558 1.00 0.00 C ATOM 423 C ASN A 30 -7.541 -6.454 -3.831 1.00 0.00 C ATOM 424 O ASN A 30 -8.530 -6.038 -3.227 1.00 0.00 O ATOM 425 CB ASN A 30 -7.587 -8.466 -2.303 1.00 0.00 C ATOM 426 CG ASN A 30 -9.033 -8.880 -2.530 1.00 0.00 C ATOM 427 OD1 ASN A 30 -9.627 -8.615 -3.574 1.00 0.00 O ATOM 428 ND2 ASN A 30 -9.617 -9.538 -1.545 1.00 0.00 N ATOM 0 H ASN A 30 -5.026 -8.493 -4.045 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.232 -8.430 -4.441 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.003 -9.336 -2.002 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.538 -7.750 -1.483 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.586 -9.841 -1.638 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.099 -9.743 -0.691 1.00 0.00 H new ATOM 435 N ARG A 31 -6.863 -5.704 -4.698 1.00 0.00 N ATOM 436 CA ARG A 31 -7.293 -4.341 -5.051 1.00 0.00 C ATOM 437 C ARG A 31 -7.288 -3.385 -3.857 1.00 0.00 C ATOM 438 O ARG A 31 -8.118 -2.481 -3.781 1.00 0.00 O ATOM 439 CB ARG A 31 -8.658 -4.312 -5.755 1.00 0.00 C ATOM 440 CG ARG A 31 -8.751 -5.195 -7.004 1.00 0.00 C ATOM 441 CD ARG A 31 -7.850 -4.708 -8.137 1.00 0.00 C ATOM 442 NE ARG A 31 -8.072 -5.544 -9.318 1.00 0.00 N ATOM 443 CZ ARG A 31 -7.394 -5.295 -10.428 1.00 0.00 C ATOM 444 NH1 ARG A 31 -6.522 -4.304 -10.480 1.00 0.00 N ATOM 445 NH2 ARG A 31 -7.592 -6.047 -11.495 1.00 0.00 N ATOM 0 H ARG A 31 -6.014 -6.012 -5.172 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.545 -3.986 -5.760 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.424 -4.626 -5.046 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.886 -3.284 -6.035 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.479 -6.218 -6.742 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.784 -5.219 -7.351 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.067 -3.665 -8.368 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.804 -4.756 -7.833 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.743 -6.312 -9.286 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.364 -3.720 -9.659 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.006 -4.123 -11.341 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.264 -6.814 -11.461 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.073 -5.861 -12.353 1.00 0.00 H new ATOM 458 N LYS A 32 -6.347 -3.555 -2.931 1.00 0.00 N ATOM 459 CA LYS A 32 -6.279 -2.674 -1.764 1.00 0.00 C ATOM 460 C LYS A 32 -4.798 -2.547 -1.463 1.00 0.00 C ATOM 461 O LYS A 32 -4.043 -3.515 -1.533 1.00 0.00 O ATOM 462 CB LYS A 32 -6.975 -3.279 -0.545 1.00 0.00 C ATOM 463 CG LYS A 32 -8.499 -3.203 -0.625 1.00 0.00 C ATOM 464 CD LYS A 32 -9.125 -3.828 0.620 1.00 0.00 C ATOM 465 CE LYS A 32 -10.650 -3.850 0.530 1.00 0.00 C ATOM 466 NZ LYS A 32 -11.187 -2.481 0.522 1.00 0.00 N ATOM 0 H LYS A 32 -5.632 -4.281 -2.962 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.772 -1.724 -1.971 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -6.674 -4.322 -0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.638 -2.761 0.353 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.814 -2.164 -0.716 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.850 -3.722 -1.517 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.752 -4.845 0.744 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.820 -3.266 1.503 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.959 -4.373 -0.375 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.062 -4.403 1.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.221 -2.513 0.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.772 -1.941 1.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.948 -2.020 -0.379 1.00 0.00 H new ATOM 479 N CYS A 33 -4.352 -1.356 -1.122 1.00 0.00 N ATOM 480 CA CYS A 33 -2.935 -1.210 -0.831 1.00 0.00 C ATOM 481 C CYS A 33 -2.571 -1.710 0.537 1.00 0.00 C ATOM 482 O CYS A 33 -2.903 -1.117 1.561 1.00 0.00 O ATOM 483 CB CYS A 33 -2.650 0.270 -0.834 1.00 0.00 C ATOM 484 SG CYS A 33 -0.931 0.675 -0.511 1.00 0.00 S ATOM 0 H CYS A 33 -4.916 -0.510 -1.041 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.370 -1.780 -1.568 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.936 0.684 -1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.275 0.753 -0.083 1.00 0.00 H new ATOM 489 N HIS A 34 -1.914 -2.843 0.492 1.00 0.00 N ATOM 490 CA HIS A 34 -1.458 -3.477 1.733 1.00 0.00 C ATOM 491 C HIS A 34 -0.036 -2.969 1.739 1.00 0.00 C ATOM 492 O HIS A 34 0.432 -2.570 0.678 1.00 0.00 O ATOM 493 CB HIS A 34 -1.539 -5.005 1.710 1.00 0.00 C ATOM 494 CG HIS A 34 -2.893 -5.486 2.175 1.00 0.00 C ATOM 495 ND1 HIS A 34 -3.106 -6.133 3.384 1.00 0.00 N ATOM 496 CD2 HIS A 34 -4.089 -5.338 1.461 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.463 -6.321 3.278 1.00 0.00 C ATOM 498 NE2 HIS A 34 -5.138 -5.884 2.171 1.00 0.00 N ATOM 0 H HIS A 34 -1.680 -3.346 -0.364 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.053 -3.241 2.615 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.349 -5.367 0.700 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -0.762 -5.423 2.350 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.177 -4.865 0.494 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.000 -6.817 4.073 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.129 -5.944 1.938 1.00 0.00 H new ATOM 506 N CYS A 35 0.650 -2.910 2.867 1.00 0.00 N ATOM 507 CA CYS A 35 2.031 -2.410 2.834 1.00 0.00 C ATOM 508 C CYS A 35 2.832 -3.168 3.885 1.00 0.00 C ATOM 509 O CYS A 35 2.298 -4.039 4.570 1.00 0.00 O ATOM 510 CB CYS A 35 2.076 -0.888 3.005 1.00 0.00 C ATOM 511 SG CYS A 35 1.242 -0.014 1.659 1.00 0.00 S ATOM 0 H CYS A 35 0.301 -3.187 3.785 1.00 0.00 H new ATOM 0 HA CYS A 35 2.486 -2.594 1.861 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.610 -0.618 3.953 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.115 -0.562 3.057 1.00 0.00 H new ATOM 516 N THR A 36 4.125 -2.880 3.969 1.00 0.00 N ATOM 517 CA THR A 36 4.973 -3.571 4.948 1.00 0.00 C ATOM 518 C THR A 36 5.178 -2.758 6.239 1.00 0.00 C ATOM 519 O THR A 36 6.071 -1.916 6.257 1.00 0.00 O ATOM 520 CB THR A 36 6.315 -3.760 4.245 1.00 0.00 C ATOM 521 OG1 THR A 36 6.578 -2.630 3.429 1.00 0.00 O ATOM 522 CG2 THR A 36 6.255 -4.997 3.355 1.00 0.00 C ATOM 0 H THR A 36 4.605 -2.192 3.390 1.00 0.00 H new ATOM 0 HA THR A 36 4.508 -4.507 5.257 1.00 0.00 H new ATOM 0 HB THR A 36 7.100 -3.877 4.993 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.456 -2.729 3.006 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.213 -5.131 2.853 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.039 -5.874 3.965 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.470 -4.871 2.609 1.00 0.00 H new ATOM 530 N PRO A 37 4.481 -2.934 7.363 1.00 0.00 N ATOM 531 CA PRO A 37 4.760 -2.104 8.528 1.00 0.00 C ATOM 532 C PRO A 37 6.083 -2.446 9.185 1.00 0.00 C ATOM 533 O PRO A 37 6.493 -3.602 9.280 1.00 0.00 O ATOM 534 CB PRO A 37 3.579 -2.384 9.457 1.00 0.00 C ATOM 535 CG PRO A 37 2.973 -3.700 8.973 1.00 0.00 C ATOM 536 CD PRO A 37 3.273 -3.748 7.476 1.00 0.00 C ATOM 0 HA PRO A 37 4.859 -1.050 8.268 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.907 -2.462 10.494 1.00 0.00 H new ATOM 0 HB3 PRO A 37 2.847 -1.577 9.414 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.414 -4.552 9.491 1.00 0.00 H new ATOM 0 HG3 PRO A 37 1.900 -3.733 9.162 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.438 -4.768 7.129 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.453 -3.339 6.886 1.00 0.00 H new ATOM 544 N LYS A 38 6.749 -1.400 9.643 1.00 0.00 N ATOM 545 CA LYS A 38 8.040 -1.600 10.300 1.00 0.00 C ATOM 546 C LYS A 38 7.831 -2.338 11.614 1.00 0.00 C ATOM 547 O LYS A 38 6.931 -2.068 12.408 1.00 0.00 O ATOM 548 CB LYS A 38 8.672 -0.233 10.557 1.00 0.00 C ATOM 549 CG LYS A 38 10.111 -0.364 11.053 1.00 0.00 C ATOM 550 CD LYS A 38 10.738 1.017 11.221 1.00 0.00 C ATOM 551 CE LYS A 38 12.178 0.892 11.710 1.00 0.00 C ATOM 552 NZ LYS A 38 12.768 2.229 11.867 1.00 0.00 N ATOM 553 OXT LYS A 38 8.759 -3.329 11.798 1.00 0.00 O ATOM 0 H LYS A 38 6.435 -0.432 9.579 1.00 0.00 H new ATOM 0 HA LYS A 38 8.699 -2.194 9.667 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.655 0.355 9.639 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.080 0.309 11.294 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.129 -0.898 12.003 1.00 0.00 H new ATOM 0 HG3 LYS A 38 10.695 -0.953 10.346 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.715 1.552 10.271 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.156 1.604 11.931 1.00 0.00 H new ATOM 0 HE2 LYS A 38 12.204 0.359 12.660 1.00 0.00 H new ATOM 0 HE3 LYS A 38 12.763 0.307 11.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 13.749 2.139 12.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 12.757 2.723 10.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.216 2.773 12.560 1.00 0.00 H new TER 567 LYS A 38