USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=7 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+ -146:sc= 0.0196 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -90:sc= 0.64 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -1.12 K(o=-1.1,f=-8.8!) USER MOD Single : A 22 HIS : no HE2:sc= -2.29! C(o=-2.3!,f=-3.6!) USER MOD Single : A 23 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00999) USER MOD Single : A 29 LYS NZ :NH3+ -140:sc= -0.0118 (180deg=-0.23) USER MOD Single : A 32 TYR OH : rot 165:sc= 1.01 USER MOD Single : A 36 GLN : amide:sc= -0.258 K(o=-0.26,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.088 -8.095 -8.282 1.00 0.00 N ATOM 2 CA GLY A 1 14.166 -7.377 -6.987 1.00 0.00 C ATOM 3 C GLY A 1 12.798 -7.035 -6.440 1.00 0.00 C ATOM 4 O GLY A 1 11.843 -7.785 -6.642 1.00 0.00 O ATOM 0 H1 GLY A 1 14.868 -8.780 -8.347 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.180 -8.597 -8.346 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.162 -7.412 -9.063 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.701 -7.993 -6.264 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.743 -6.461 -7.115 1.00 0.00 H new ATOM 10 N THR A 2 12.705 -5.893 -5.762 1.00 0.00 N ATOM 11 CA THR A 2 11.467 -5.459 -5.130 1.00 0.00 C ATOM 12 C THR A 2 11.091 -6.404 -3.984 1.00 0.00 C ATOM 13 O THR A 2 10.105 -7.146 -4.054 1.00 0.00 O ATOM 14 CB THR A 2 10.311 -5.349 -6.156 1.00 0.00 C ATOM 15 OG1 THR A 2 10.687 -4.452 -7.213 1.00 0.00 O ATOM 16 CG2 THR A 2 9.028 -4.838 -5.512 1.00 0.00 C ATOM 0 H THR A 2 13.484 -5.247 -5.637 1.00 0.00 H new ATOM 0 HA THR A 2 11.634 -4.463 -4.719 1.00 0.00 H new ATOM 0 HB THR A 2 10.125 -6.349 -6.548 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.421 -3.539 -6.977 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.243 -4.776 -6.265 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.720 -5.523 -4.722 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.203 -3.849 -5.087 1.00 0.00 H new ATOM 24 N TYR A 3 11.916 -6.399 -2.941 1.00 0.00 N ATOM 25 CA TYR A 3 11.615 -7.149 -1.727 1.00 0.00 C ATOM 26 C TYR A 3 10.443 -6.504 -0.992 1.00 0.00 C ATOM 27 O TYR A 3 9.682 -7.176 -0.298 1.00 0.00 O ATOM 28 CB TYR A 3 12.851 -7.254 -0.818 1.00 0.00 C ATOM 29 CG TYR A 3 13.543 -5.933 -0.539 1.00 0.00 C ATOM 30 CD1 TYR A 3 14.528 -5.447 -1.392 1.00 0.00 C ATOM 31 CD2 TYR A 3 13.214 -5.172 0.578 1.00 0.00 C ATOM 32 CE1 TYR A 3 15.160 -4.245 -1.142 1.00 0.00 C ATOM 33 CE2 TYR A 3 13.841 -3.970 0.832 1.00 0.00 C ATOM 34 CZ TYR A 3 14.812 -3.511 -0.030 1.00 0.00 C ATOM 35 OH TYR A 3 15.429 -2.304 0.217 1.00 0.00 O ATOM 0 H TYR A 3 12.796 -5.885 -2.912 1.00 0.00 H new ATOM 0 HA TYR A 3 11.332 -8.164 -2.008 1.00 0.00 H new ATOM 0 HB2 TYR A 3 12.552 -7.700 0.130 1.00 0.00 H new ATOM 0 HB3 TYR A 3 13.567 -7.935 -1.278 1.00 0.00 H new ATOM 0 HD1 TYR A 3 14.803 -6.020 -2.265 1.00 0.00 H new ATOM 0 HD2 TYR A 3 12.455 -5.528 1.258 1.00 0.00 H new ATOM 0 HE1 TYR A 3 15.923 -3.883 -1.815 1.00 0.00 H new ATOM 0 HE2 TYR A 3 13.572 -3.391 1.703 1.00 0.00 H new ATOM 0 HH TYR A 3 15.067 -1.914 1.040 1.00 0.00 H new ATOM 45 N CYS A 4 10.306 -5.200 -1.159 1.00 0.00 N ATOM 46 CA CYS A 4 9.148 -4.479 -0.671 1.00 0.00 C ATOM 47 C CYS A 4 8.552 -3.674 -1.819 1.00 0.00 C ATOM 48 O CYS A 4 9.279 -3.146 -2.662 1.00 0.00 O ATOM 49 CB CYS A 4 9.518 -3.562 0.501 1.00 0.00 C ATOM 50 SG CYS A 4 10.279 -4.427 1.919 1.00 0.00 S ATOM 0 H CYS A 4 10.993 -4.615 -1.635 1.00 0.00 H new ATOM 0 HA CYS A 4 8.411 -5.192 -0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.207 -2.796 0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.620 -3.048 0.843 1.00 0.00 H new ATOM 55 N ILE A 5 7.234 -3.606 -1.854 1.00 0.00 N ATOM 56 CA ILE A 5 6.509 -2.945 -2.931 1.00 0.00 C ATOM 57 C ILE A 5 6.799 -1.447 -2.918 1.00 0.00 C ATOM 58 O ILE A 5 6.806 -0.826 -1.856 1.00 0.00 O ATOM 59 CB ILE A 5 4.984 -3.185 -2.796 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.656 -4.685 -2.846 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.233 -2.456 -3.893 1.00 0.00 C ATOM 62 CD1 ILE A 5 3.187 -4.990 -2.626 1.00 0.00 C ATOM 0 H ILE A 5 6.632 -4.008 -1.136 1.00 0.00 H new ATOM 0 HA ILE A 5 6.845 -3.368 -3.878 1.00 0.00 H new ATOM 0 HB ILE A 5 4.668 -2.794 -1.829 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.961 -5.084 -3.814 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.244 -5.203 -2.088 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.164 -2.635 -3.783 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.431 -1.387 -3.821 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.564 -2.821 -4.865 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.028 -6.067 -2.674 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.882 -4.622 -1.647 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.594 -4.501 -3.399 1.00 0.00 H new ATOM 74 N GLU A 6 7.056 -0.885 -4.100 1.00 0.00 N ATOM 75 CA GLU A 6 7.387 0.530 -4.226 1.00 0.00 C ATOM 76 C GLU A 6 6.298 1.409 -3.624 1.00 0.00 C ATOM 77 O GLU A 6 5.109 1.092 -3.682 1.00 0.00 O ATOM 78 CB GLU A 6 7.596 0.923 -5.692 1.00 0.00 C ATOM 79 CG GLU A 6 8.873 0.397 -6.326 1.00 0.00 C ATOM 80 CD GLU A 6 8.818 -1.078 -6.676 1.00 0.00 C ATOM 81 OE1 GLU A 6 7.847 -1.500 -7.335 1.00 0.00 O ATOM 82 OE2 GLU A 6 9.761 -1.814 -6.316 1.00 0.00 O ATOM 0 H GLU A 6 7.040 -1.392 -4.985 1.00 0.00 H new ATOM 0 HA GLU A 6 8.316 0.688 -3.678 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.746 0.564 -6.273 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.595 2.011 -5.764 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.081 0.968 -7.231 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.705 0.568 -5.643 1.00 0.00 H new ATOM 89 N LEU A 7 6.724 2.516 -3.043 1.00 0.00 N ATOM 90 CA LEU A 7 5.823 3.454 -2.404 1.00 0.00 C ATOM 91 C LEU A 7 4.967 4.143 -3.460 1.00 0.00 C ATOM 92 O LEU A 7 5.489 4.784 -4.373 1.00 0.00 O ATOM 93 CB LEU A 7 6.647 4.471 -1.604 1.00 0.00 C ATOM 94 CG LEU A 7 5.927 5.212 -0.470 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.921 6.212 -1.007 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.244 4.228 0.463 1.00 0.00 C ATOM 0 H LEU A 7 7.706 2.789 -3.002 1.00 0.00 H new ATOM 0 HA LEU A 7 5.155 2.931 -1.719 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.505 3.952 -1.178 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.037 5.214 -2.300 1.00 0.00 H new ATOM 0 HG LEU A 7 6.681 5.765 0.091 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.431 6.717 -0.175 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.434 6.947 -1.627 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.174 5.691 -1.606 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.739 4.773 1.260 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.513 3.644 -0.096 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.989 3.560 0.895 1.00 0.00 H new ATOM 108 N GLY A 8 3.658 3.996 -3.328 1.00 0.00 N ATOM 109 CA GLY A 8 2.743 4.547 -4.305 1.00 0.00 C ATOM 110 C GLY A 8 2.082 3.469 -5.140 1.00 0.00 C ATOM 111 O GLY A 8 1.166 3.745 -5.918 1.00 0.00 O ATOM 0 H GLY A 8 3.211 3.501 -2.556 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.977 5.130 -3.794 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.282 5.232 -4.959 1.00 0.00 H new ATOM 115 N GLU A 9 2.550 2.238 -4.983 1.00 0.00 N ATOM 116 CA GLU A 9 1.995 1.108 -5.709 1.00 0.00 C ATOM 117 C GLU A 9 0.810 0.511 -4.964 1.00 0.00 C ATOM 118 O GLU A 9 0.484 0.928 -3.853 1.00 0.00 O ATOM 119 CB GLU A 9 3.065 0.039 -5.902 1.00 0.00 C ATOM 120 CG GLU A 9 4.183 0.451 -6.834 1.00 0.00 C ATOM 121 CD GLU A 9 3.693 0.749 -8.231 1.00 0.00 C ATOM 122 OE1 GLU A 9 3.230 -0.186 -8.918 1.00 0.00 O ATOM 123 OE2 GLU A 9 3.757 1.922 -8.648 1.00 0.00 O ATOM 0 H GLU A 9 3.317 1.998 -4.355 1.00 0.00 H new ATOM 0 HA GLU A 9 1.652 1.464 -6.680 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.490 -0.215 -4.931 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.596 -0.865 -6.291 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.680 1.333 -6.431 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.928 -0.344 -6.876 1.00 0.00 H new ATOM 130 N ARG A 10 0.178 -0.471 -5.586 1.00 0.00 N ATOM 131 CA ARG A 10 -0.962 -1.156 -5.002 1.00 0.00 C ATOM 132 C ARG A 10 -0.497 -2.371 -4.220 1.00 0.00 C ATOM 133 O ARG A 10 0.468 -3.031 -4.603 1.00 0.00 O ATOM 134 CB ARG A 10 -1.941 -1.590 -6.093 1.00 0.00 C ATOM 135 CG ARG A 10 -2.569 -0.429 -6.845 1.00 0.00 C ATOM 136 CD ARG A 10 -3.510 -0.907 -7.935 1.00 0.00 C ATOM 137 NE ARG A 10 -4.168 0.211 -8.612 1.00 0.00 N ATOM 138 CZ ARG A 10 -4.641 0.160 -9.857 1.00 0.00 C ATOM 139 NH1 ARG A 10 -4.506 -0.946 -10.581 1.00 0.00 N ATOM 140 NH2 ARG A 10 -5.241 1.221 -10.378 1.00 0.00 N ATOM 0 H ARG A 10 0.441 -0.815 -6.509 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.469 -0.467 -4.327 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.419 -2.232 -6.803 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.732 -2.190 -5.642 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.115 0.204 -6.146 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.784 0.186 -7.286 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.953 -1.496 -8.663 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.264 -1.565 -7.502 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.271 1.086 -8.098 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.039 -1.761 -10.184 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.870 -0.980 -11.533 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.340 2.073 -9.826 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.604 1.185 -11.331 1.00 0.00 H new ATOM 154 N CYS A 11 -1.175 -2.661 -3.127 1.00 0.00 N ATOM 155 CA CYS A 11 -0.835 -3.811 -2.311 1.00 0.00 C ATOM 156 C CYS A 11 -2.070 -4.655 -2.032 1.00 0.00 C ATOM 157 O CYS A 11 -3.182 -4.133 -1.962 1.00 0.00 O ATOM 158 CB CYS A 11 -0.191 -3.360 -0.995 1.00 0.00 C ATOM 159 SG CYS A 11 -1.135 -2.097 -0.069 1.00 0.00 S ATOM 0 H CYS A 11 -1.965 -2.116 -2.783 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.118 -4.421 -2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.056 -4.233 -0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.802 -2.965 -1.210 1.00 0.00 H new ATOM 164 N PRO A 12 -1.899 -5.982 -1.920 1.00 0.00 N ATOM 165 CA PRO A 12 -2.969 -6.870 -1.469 1.00 0.00 C ATOM 166 C PRO A 12 -3.270 -6.625 0.004 1.00 0.00 C ATOM 167 O PRO A 12 -2.437 -6.061 0.712 1.00 0.00 O ATOM 168 CB PRO A 12 -2.388 -8.274 -1.688 1.00 0.00 C ATOM 169 CG PRO A 12 -0.909 -8.087 -1.671 1.00 0.00 C ATOM 170 CD PRO A 12 -0.658 -6.715 -2.235 1.00 0.00 C ATOM 0 HA PRO A 12 -3.909 -6.719 -2.000 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.708 -8.960 -0.904 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.722 -8.696 -2.636 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.517 -8.170 -0.657 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.412 -8.851 -2.268 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.213 -6.246 -1.777 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.474 -6.750 -3.309 1.00 0.00 H new ATOM 178 N ASN A 13 -4.451 -7.047 0.456 1.00 0.00 N ATOM 179 CA ASN A 13 -4.889 -6.793 1.829 1.00 0.00 C ATOM 180 C ASN A 13 -3.799 -7.194 2.819 1.00 0.00 C ATOM 181 O ASN A 13 -3.418 -8.366 2.890 1.00 0.00 O ATOM 182 CB ASN A 13 -6.184 -7.558 2.126 1.00 0.00 C ATOM 183 CG ASN A 13 -6.831 -7.155 3.446 1.00 0.00 C ATOM 184 OD1 ASN A 13 -6.156 -6.765 4.401 1.00 0.00 O ATOM 185 ND2 ASN A 13 -8.149 -7.252 3.514 1.00 0.00 N ATOM 0 H ASN A 13 -5.122 -7.567 -0.109 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.082 -5.726 1.938 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.892 -7.389 1.315 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.971 -8.627 2.145 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.635 -7.000 4.375 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.679 -7.578 2.706 1.00 0.00 H new ATOM 192 N PRO A 14 -3.284 -6.217 3.588 1.00 0.00 N ATOM 193 CA PRO A 14 -2.140 -6.411 4.487 1.00 0.00 C ATOM 194 C PRO A 14 -2.350 -7.503 5.526 1.00 0.00 C ATOM 195 O PRO A 14 -1.385 -8.004 6.105 1.00 0.00 O ATOM 196 CB PRO A 14 -1.975 -5.057 5.180 1.00 0.00 C ATOM 197 CG PRO A 14 -3.245 -4.323 4.935 1.00 0.00 C ATOM 198 CD PRO A 14 -3.769 -4.826 3.625 1.00 0.00 C ATOM 0 HA PRO A 14 -1.266 -6.735 3.922 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.795 -5.183 6.248 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.123 -4.511 4.775 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.961 -4.504 5.737 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.073 -3.247 4.899 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.857 -4.776 3.579 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.388 -4.243 2.787 1.00 0.00 H new ATOM 206 N ARG A 15 -3.601 -7.878 5.769 1.00 0.00 N ATOM 207 CA ARG A 15 -3.893 -8.947 6.713 1.00 0.00 C ATOM 208 C ARG A 15 -3.374 -10.281 6.175 1.00 0.00 C ATOM 209 O ARG A 15 -3.090 -11.202 6.939 1.00 0.00 O ATOM 210 CB ARG A 15 -5.394 -9.036 6.996 1.00 0.00 C ATOM 211 CG ARG A 15 -6.191 -9.711 5.889 1.00 0.00 C ATOM 212 CD ARG A 15 -7.642 -9.958 6.299 1.00 0.00 C ATOM 213 NE ARG A 15 -7.743 -10.531 7.643 1.00 0.00 N ATOM 214 CZ ARG A 15 -7.738 -11.839 7.907 1.00 0.00 C ATOM 215 NH1 ARG A 15 -7.555 -12.720 6.934 1.00 0.00 N ATOM 216 NH2 ARG A 15 -7.889 -12.262 9.156 1.00 0.00 N ATOM 0 H ARG A 15 -4.422 -7.461 5.329 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.386 -8.721 7.651 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.547 -9.584 7.926 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.785 -8.030 7.150 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.168 -9.089 4.994 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.721 -10.660 5.630 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.194 -9.019 6.263 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.112 -10.631 5.582 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.822 -9.887 8.430 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.417 -12.400 5.975 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.552 -13.718 7.144 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.009 -11.588 9.912 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.885 -13.261 9.360 1.00 0.00 H new ATOM 230 N GLU A 16 -3.233 -10.366 4.853 1.00 0.00 N ATOM 231 CA GLU A 16 -2.707 -11.565 4.210 1.00 0.00 C ATOM 232 C GLU A 16 -1.185 -11.475 4.096 1.00 0.00 C ATOM 233 O GLU A 16 -0.524 -12.414 3.646 1.00 0.00 O ATOM 234 CB GLU A 16 -3.316 -11.744 2.812 1.00 0.00 C ATOM 235 CG GLU A 16 -4.833 -11.812 2.790 1.00 0.00 C ATOM 236 CD GLU A 16 -5.381 -12.984 3.574 1.00 0.00 C ATOM 237 OE1 GLU A 16 -5.241 -14.130 3.105 1.00 0.00 O ATOM 238 OE2 GLU A 16 -5.966 -12.768 4.655 1.00 0.00 O ATOM 0 H GLU A 16 -3.477 -9.616 4.207 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.975 -12.426 4.823 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.993 -10.917 2.180 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.918 -12.657 2.370 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.239 -10.887 3.198 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.174 -11.881 1.757 1.00 0.00 H new ATOM 245 N GLY A 17 -0.642 -10.336 4.512 1.00 0.00 N ATOM 246 CA GLY A 17 0.780 -10.093 4.401 1.00 0.00 C ATOM 247 C GLY A 17 1.067 -8.682 3.917 1.00 0.00 C ATOM 248 O GLY A 17 0.426 -8.205 2.982 1.00 0.00 O ATOM 0 H GLY A 17 -1.171 -9.570 4.929 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.254 -10.250 5.370 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.220 -10.812 3.711 1.00 0.00 H new ATOM 252 N ASP A 18 2.012 -8.000 4.551 1.00 0.00 N ATOM 253 CA ASP A 18 2.341 -6.629 4.166 1.00 0.00 C ATOM 254 C ASP A 18 3.723 -6.587 3.529 1.00 0.00 C ATOM 255 O ASP A 18 4.740 -6.721 4.213 1.00 0.00 O ATOM 256 CB ASP A 18 2.291 -5.694 5.383 1.00 0.00 C ATOM 257 CG ASP A 18 2.428 -4.222 5.016 1.00 0.00 C ATOM 258 OD1 ASP A 18 3.446 -3.844 4.396 1.00 0.00 O ATOM 259 OD2 ASP A 18 1.530 -3.428 5.379 1.00 0.00 O ATOM 0 H ASP A 18 2.561 -8.367 5.328 1.00 0.00 H new ATOM 0 HA ASP A 18 1.602 -6.286 3.442 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.349 -5.844 5.910 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.089 -5.965 6.074 1.00 0.00 H new ATOM 264 N TRP A 19 3.756 -6.413 2.217 1.00 0.00 N ATOM 265 CA TRP A 19 5.015 -6.359 1.482 1.00 0.00 C ATOM 266 C TRP A 19 5.343 -4.913 1.125 1.00 0.00 C ATOM 267 O TRP A 19 6.276 -4.634 0.390 1.00 0.00 O ATOM 268 CB TRP A 19 4.910 -7.204 0.207 1.00 0.00 C ATOM 269 CG TRP A 19 4.069 -8.434 0.379 1.00 0.00 C ATOM 270 CD1 TRP A 19 2.871 -8.698 -0.223 1.00 0.00 C ATOM 271 CD2 TRP A 19 4.346 -9.555 1.226 1.00 0.00 C ATOM 272 NE1 TRP A 19 2.395 -9.914 0.188 1.00 0.00 N ATOM 273 CE2 TRP A 19 3.282 -10.462 1.077 1.00 0.00 C ATOM 274 CE3 TRP A 19 5.393 -9.881 2.090 1.00 0.00 C ATOM 275 CZ2 TRP A 19 3.235 -11.674 1.763 1.00 0.00 C ATOM 276 CZ3 TRP A 19 5.347 -11.083 2.770 1.00 0.00 C ATOM 277 CH2 TRP A 19 4.274 -11.968 2.602 1.00 0.00 C ATOM 0 H TRP A 19 2.924 -6.306 1.636 1.00 0.00 H new ATOM 0 HA TRP A 19 5.813 -6.760 2.108 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.489 -6.593 -0.592 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.911 -7.498 -0.110 1.00 0.00 H new ATOM 0 HD1 TRP A 19 2.372 -8.043 -0.922 1.00 0.00 H new ATOM 0 HE1 TRP A 19 1.521 -10.343 -0.118 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.225 -9.205 2.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 2.408 -12.357 1.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.151 -11.344 3.442 1.00 0.00 H new ATOM 0 HH2 TRP A 19 4.267 -12.901 3.146 1.00 0.00 H new ATOM 288 N CYS A 20 4.570 -4.008 1.693 1.00 0.00 N ATOM 289 CA CYS A 20 4.639 -2.575 1.411 1.00 0.00 C ATOM 290 C CYS A 20 5.849 -1.901 2.020 1.00 0.00 C ATOM 291 O CYS A 20 6.119 -0.752 1.692 1.00 0.00 O ATOM 292 CB CYS A 20 3.390 -1.854 1.886 1.00 0.00 C ATOM 293 SG CYS A 20 2.017 -1.904 0.702 1.00 0.00 S ATOM 0 H CYS A 20 3.857 -4.248 2.381 1.00 0.00 H new ATOM 0 HA CYS A 20 4.723 -2.504 0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.062 -2.297 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.640 -0.814 2.094 1.00 0.00 H new ATOM 298 N CYS A 21 6.641 -2.661 2.761 1.00 0.00 N ATOM 299 CA CYS A 21 7.295 -2.299 4.049 1.00 0.00 C ATOM 300 C CYS A 21 7.391 -0.798 4.429 1.00 0.00 C ATOM 301 O CYS A 21 8.315 -0.389 5.128 1.00 0.00 O ATOM 302 CB CYS A 21 8.707 -2.871 4.009 1.00 0.00 C ATOM 303 SG CYS A 21 8.796 -4.551 3.304 1.00 0.00 S ATOM 0 H CYS A 21 6.871 -3.613 2.477 1.00 0.00 H new ATOM 0 HA CYS A 21 6.642 -2.714 4.817 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.343 -2.206 3.424 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.111 -2.889 5.021 1.00 0.00 H new ATOM 308 N HIS A 22 6.439 0.002 3.980 1.00 0.00 N ATOM 309 CA HIS A 22 6.112 1.267 4.619 1.00 0.00 C ATOM 310 C HIS A 22 4.812 1.076 5.393 1.00 0.00 C ATOM 311 O HIS A 22 4.835 0.752 6.581 1.00 0.00 O ATOM 312 CB HIS A 22 5.960 2.416 3.613 1.00 0.00 C ATOM 313 CG HIS A 22 7.253 2.996 3.124 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.791 2.714 1.885 1.00 0.00 N ATOM 315 CD2 HIS A 22 8.089 3.893 3.696 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.898 3.413 1.718 1.00 0.00 C ATOM 317 NE2 HIS A 22 9.100 4.135 2.801 1.00 0.00 N ATOM 0 H HIS A 22 5.869 -0.207 3.160 1.00 0.00 H new ATOM 0 HA HIS A 22 6.932 1.545 5.281 1.00 0.00 H new ATOM 0 HB2 HIS A 22 5.391 2.057 2.755 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.373 3.210 4.075 1.00 0.00 H new ATOM 0 HD1 HIS A 22 7.395 2.066 1.204 1.00 0.00 H new ATOM 0 HD2 HIS A 22 7.981 4.336 4.675 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.530 3.396 0.843 1.00 0.00 H new ATOM 326 N LYS A 23 3.675 1.259 4.719 1.00 0.00 N ATOM 327 CA LYS A 23 2.387 0.896 5.290 1.00 0.00 C ATOM 328 C LYS A 23 1.361 0.631 4.184 1.00 0.00 C ATOM 329 O LYS A 23 1.082 1.509 3.371 1.00 0.00 O ATOM 330 CB LYS A 23 1.900 2.010 6.216 1.00 0.00 C ATOM 331 CG LYS A 23 0.896 1.550 7.264 1.00 0.00 C ATOM 332 CD LYS A 23 0.501 2.692 8.190 1.00 0.00 C ATOM 333 CE LYS A 23 -0.314 2.215 9.389 1.00 0.00 C ATOM 334 NZ LYS A 23 -1.585 1.560 8.985 1.00 0.00 N ATOM 0 H LYS A 23 3.625 1.655 3.781 1.00 0.00 H new ATOM 0 HA LYS A 23 2.504 -0.020 5.869 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.760 2.451 6.720 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.446 2.797 5.613 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.008 1.155 6.771 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.325 0.736 7.849 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.400 3.197 8.543 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.078 3.426 7.630 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.282 1.515 9.975 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.535 3.064 10.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.134 1.315 9.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.138 2.211 8.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.374 0.695 8.447 1.00 0.00 H new ATOM 348 N CYS A 24 0.818 -0.581 4.143 1.00 0.00 N ATOM 349 CA CYS A 24 -0.240 -0.912 3.189 1.00 0.00 C ATOM 350 C CYS A 24 -1.576 -0.498 3.777 1.00 0.00 C ATOM 351 O CYS A 24 -2.045 -1.080 4.756 1.00 0.00 O ATOM 352 CB CYS A 24 -0.238 -2.412 2.867 1.00 0.00 C ATOM 353 SG CYS A 24 -1.558 -2.966 1.723 1.00 0.00 S ATOM 0 H CYS A 24 1.090 -1.350 4.756 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.065 -0.375 2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.728 -2.673 2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.331 -2.968 3.800 1.00 0.00 H new ATOM 358 N VAL A 25 -2.170 0.528 3.201 1.00 0.00 N ATOM 359 CA VAL A 25 -3.374 1.110 3.754 1.00 0.00 C ATOM 360 C VAL A 25 -4.497 1.135 2.730 1.00 0.00 C ATOM 361 O VAL A 25 -4.246 1.068 1.525 1.00 0.00 O ATOM 362 CB VAL A 25 -3.107 2.539 4.259 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.113 2.509 5.401 1.00 0.00 C ATOM 364 CG2 VAL A 25 -2.609 3.429 3.133 1.00 0.00 C ATOM 0 H VAL A 25 -1.836 0.976 2.348 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.681 0.485 4.592 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.045 2.958 4.624 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.931 3.525 5.751 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.515 1.910 6.218 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.176 2.070 5.057 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.428 4.433 3.516 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.682 3.022 2.730 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.360 3.472 2.344 1.00 0.00 H new ATOM 374 N PRO A 26 -5.754 1.230 3.190 1.00 0.00 N ATOM 375 CA PRO A 26 -6.909 1.235 2.311 1.00 0.00 C ATOM 376 C PRO A 26 -7.164 2.609 1.712 1.00 0.00 C ATOM 377 O PRO A 26 -7.397 3.586 2.425 1.00 0.00 O ATOM 378 CB PRO A 26 -8.073 0.823 3.225 1.00 0.00 C ATOM 379 CG PRO A 26 -7.495 0.649 4.593 1.00 0.00 C ATOM 380 CD PRO A 26 -6.164 1.348 4.593 1.00 0.00 C ATOM 0 HA PRO A 26 -6.772 0.568 1.460 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.853 1.584 3.227 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.531 -0.102 2.877 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.155 1.074 5.349 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.377 -0.408 4.831 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -6.250 2.388 4.906 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.453 0.870 5.267 1.00 0.00 H new ATOM 388 N GLU A 27 -7.115 2.663 0.397 1.00 0.00 N ATOM 389 CA GLU A 27 -7.392 3.877 -0.343 1.00 0.00 C ATOM 390 C GLU A 27 -8.705 3.695 -1.084 1.00 0.00 C ATOM 391 O GLU A 27 -8.725 3.476 -2.298 1.00 0.00 O ATOM 392 CB GLU A 27 -6.265 4.157 -1.339 1.00 0.00 C ATOM 393 CG GLU A 27 -4.919 4.444 -0.700 1.00 0.00 C ATOM 394 CD GLU A 27 -4.807 5.848 -0.148 1.00 0.00 C ATOM 395 OE1 GLU A 27 -5.436 6.147 0.886 1.00 0.00 O ATOM 396 OE2 GLU A 27 -4.088 6.668 -0.754 1.00 0.00 O ATOM 0 H GLU A 27 -6.881 1.863 -0.191 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.461 4.722 0.342 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.162 3.299 -2.003 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.548 5.008 -1.959 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.747 3.730 0.105 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.133 4.287 -1.439 1.00 0.00 H new ATOM 403 N GLY A 28 -9.803 3.769 -0.350 1.00 0.00 N ATOM 404 CA GLY A 28 -11.096 3.511 -0.939 1.00 0.00 C ATOM 405 C GLY A 28 -11.331 2.030 -1.162 1.00 0.00 C ATOM 406 O GLY A 28 -11.455 1.259 -0.208 1.00 0.00 O ATOM 0 H GLY A 28 -9.821 4.003 0.643 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.876 3.909 -0.290 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.173 4.038 -1.890 1.00 0.00 H new ATOM 410 N LYS A 29 -11.374 1.630 -2.421 1.00 0.00 N ATOM 411 CA LYS A 29 -11.673 0.249 -2.783 1.00 0.00 C ATOM 412 C LYS A 29 -10.434 -0.643 -2.737 1.00 0.00 C ATOM 413 O LYS A 29 -10.537 -1.844 -2.488 1.00 0.00 O ATOM 414 CB LYS A 29 -12.302 0.198 -4.176 1.00 0.00 C ATOM 415 CG LYS A 29 -11.502 0.938 -5.228 1.00 0.00 C ATOM 416 CD LYS A 29 -12.215 0.955 -6.564 1.00 0.00 C ATOM 417 CE LYS A 29 -11.371 1.625 -7.639 1.00 0.00 C ATOM 418 NZ LYS A 29 -10.957 2.999 -7.251 1.00 0.00 N ATOM 0 H LYS A 29 -11.205 2.245 -3.217 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.378 -0.135 -2.046 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.410 -0.843 -4.479 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.305 0.622 -4.129 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.324 1.961 -4.897 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.526 0.466 -5.342 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.447 -0.066 -6.866 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.164 1.482 -6.464 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.484 1.021 -7.832 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.937 1.667 -8.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.018 3.627 -8.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.585 3.352 -6.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.977 2.981 -6.902 1.00 0.00 H new ATOM 432 N ARG A 30 -9.267 -0.067 -2.971 1.00 0.00 N ATOM 433 CA ARG A 30 -8.044 -0.851 -3.046 1.00 0.00 C ATOM 434 C ARG A 30 -7.062 -0.432 -1.966 1.00 0.00 C ATOM 435 O ARG A 30 -7.270 0.558 -1.273 1.00 0.00 O ATOM 436 CB ARG A 30 -7.392 -0.686 -4.417 1.00 0.00 C ATOM 437 CG ARG A 30 -8.211 -1.256 -5.561 1.00 0.00 C ATOM 438 CD ARG A 30 -7.585 -0.930 -6.916 1.00 0.00 C ATOM 439 NE ARG A 30 -8.325 -1.533 -8.024 1.00 0.00 N ATOM 440 CZ ARG A 30 -7.832 -2.471 -8.833 1.00 0.00 C ATOM 441 NH1 ARG A 30 -6.620 -2.969 -8.624 1.00 0.00 N ATOM 442 NH2 ARG A 30 -8.561 -2.922 -9.843 1.00 0.00 N ATOM 0 H ARG A 30 -9.140 0.935 -3.112 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.308 -1.897 -2.893 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.219 0.374 -4.601 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.416 -1.171 -4.405 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.293 -2.337 -5.448 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.223 -0.854 -5.521 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.552 0.151 -7.049 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.554 -1.285 -6.933 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.280 -1.215 -8.188 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.059 -2.634 -7.840 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.249 -3.686 -9.247 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.498 -2.552 -10.001 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.185 -3.640 -10.463 1.00 0.00 H new ATOM 456 N PHE A 31 -5.997 -1.200 -1.836 1.00 0.00 N ATOM 457 CA PHE A 31 -4.939 -0.902 -0.884 1.00 0.00 C ATOM 458 C PHE A 31 -3.702 -0.406 -1.622 1.00 0.00 C ATOM 459 O PHE A 31 -3.412 -0.853 -2.736 1.00 0.00 O ATOM 460 CB PHE A 31 -4.588 -2.141 -0.053 1.00 0.00 C ATOM 461 CG PHE A 31 -5.712 -2.644 0.810 1.00 0.00 C ATOM 462 CD1 PHE A 31 -6.629 -3.562 0.317 1.00 0.00 C ATOM 463 CD2 PHE A 31 -5.846 -2.207 2.117 1.00 0.00 C ATOM 464 CE1 PHE A 31 -7.661 -4.028 1.111 1.00 0.00 C ATOM 465 CE2 PHE A 31 -6.876 -2.669 2.916 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.783 -3.580 2.413 1.00 0.00 C ATOM 0 H PHE A 31 -5.839 -2.046 -2.384 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.294 -0.124 -0.208 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.277 -2.940 -0.726 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.733 -1.908 0.582 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -6.535 -3.917 -0.699 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -5.138 -1.497 2.517 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -8.370 -4.740 0.715 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.971 -2.317 3.933 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.587 -3.942 3.036 1.00 0.00 H new ATOM 476 N TYR A 32 -2.984 0.521 -1.007 1.00 0.00 N ATOM 477 CA TYR A 32 -1.787 1.097 -1.603 1.00 0.00 C ATOM 478 C TYR A 32 -0.682 1.211 -0.569 1.00 0.00 C ATOM 479 O TYR A 32 -0.947 1.406 0.620 1.00 0.00 O ATOM 480 CB TYR A 32 -2.071 2.489 -2.177 1.00 0.00 C ATOM 481 CG TYR A 32 -2.775 2.499 -3.515 1.00 0.00 C ATOM 482 CD1 TYR A 32 -4.132 2.231 -3.616 1.00 0.00 C ATOM 483 CD2 TYR A 32 -2.076 2.785 -4.680 1.00 0.00 C ATOM 484 CE1 TYR A 32 -4.775 2.249 -4.837 1.00 0.00 C ATOM 485 CE2 TYR A 32 -2.710 2.805 -5.903 1.00 0.00 C ATOM 486 CZ TYR A 32 -4.058 2.536 -5.978 1.00 0.00 C ATOM 487 OH TYR A 32 -4.689 2.545 -7.201 1.00 0.00 O ATOM 0 H TYR A 32 -3.212 0.894 -0.086 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.472 0.435 -2.410 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.677 3.044 -1.461 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.126 3.024 -2.277 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.696 2.004 -2.723 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.018 2.995 -4.627 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -5.833 2.040 -4.898 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.152 3.031 -6.799 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.115 2.985 -7.862 1.00 0.00 H new ATOM 497 N CYS A 33 0.555 1.096 -1.024 1.00 0.00 N ATOM 498 CA CYS A 33 1.700 1.279 -0.156 1.00 0.00 C ATOM 499 C CYS A 33 1.944 2.764 0.038 1.00 0.00 C ATOM 500 O CYS A 33 2.465 3.440 -0.850 1.00 0.00 O ATOM 501 CB CYS A 33 2.948 0.617 -0.746 1.00 0.00 C ATOM 502 SG CYS A 33 2.797 -1.179 -1.026 1.00 0.00 S ATOM 0 H CYS A 33 0.789 0.876 -1.992 1.00 0.00 H new ATOM 0 HA CYS A 33 1.492 0.808 0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.185 1.100 -1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.789 0.797 -0.077 1.00 0.00 H new ATOM 507 N ARG A 34 1.544 3.270 1.188 1.00 0.00 N ATOM 508 CA ARG A 34 1.696 4.678 1.504 1.00 0.00 C ATOM 509 C ARG A 34 2.658 4.835 2.667 1.00 0.00 C ATOM 510 O ARG A 34 2.925 3.876 3.394 1.00 0.00 O ATOM 511 CB ARG A 34 0.346 5.301 1.875 1.00 0.00 C ATOM 512 CG ARG A 34 -0.698 5.271 0.771 1.00 0.00 C ATOM 513 CD ARG A 34 -0.258 6.050 -0.462 1.00 0.00 C ATOM 514 NE ARG A 34 -1.338 6.165 -1.450 1.00 0.00 N ATOM 515 CZ ARG A 34 -1.152 6.491 -2.728 1.00 0.00 C ATOM 516 NH1 ARG A 34 0.065 6.772 -3.179 1.00 0.00 N ATOM 517 NH2 ARG A 34 -2.189 6.553 -3.551 1.00 0.00 N ATOM 0 H ARG A 34 1.106 2.720 1.927 1.00 0.00 H new ATOM 0 HA ARG A 34 2.087 5.190 0.625 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.052 4.779 2.745 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.510 6.337 2.172 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.899 4.237 0.492 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.633 5.687 1.147 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.070 7.046 -0.164 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.600 5.555 -0.917 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.292 5.984 -1.138 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.864 6.739 -2.546 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.201 7.021 -4.159 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.127 6.351 -3.205 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.049 6.802 -4.530 1.00 0.00 H new ATOM 531 N ASP A 35 3.188 6.029 2.829 1.00 0.00 N ATOM 532 CA ASP A 35 4.050 6.321 3.957 1.00 0.00 C ATOM 533 C ASP A 35 3.288 7.136 4.985 1.00 0.00 C ATOM 534 O ASP A 35 3.290 8.365 4.948 1.00 0.00 O ATOM 535 CB ASP A 35 5.303 7.070 3.505 1.00 0.00 C ATOM 536 CG ASP A 35 6.240 7.377 4.658 1.00 0.00 C ATOM 537 OD1 ASP A 35 6.903 6.442 5.155 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.322 8.552 5.072 1.00 0.00 O ATOM 0 H ASP A 35 3.038 6.814 2.195 1.00 0.00 H new ATOM 0 HA ASP A 35 4.366 5.380 4.409 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.831 6.474 2.760 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.011 8.001 3.020 1.00 0.00 H new ATOM 543 N GLN A 36 2.615 6.441 5.884 1.00 0.00 N ATOM 544 CA GLN A 36 1.836 7.096 6.920 1.00 0.00 C ATOM 545 C GLN A 36 2.681 7.306 8.162 1.00 0.00 C ATOM 546 O GLN A 36 3.262 8.399 8.305 1.00 0.00 O ATOM 547 CB GLN A 36 0.579 6.290 7.262 1.00 0.00 C ATOM 548 CG GLN A 36 -0.481 6.318 6.168 1.00 0.00 C ATOM 549 CD GLN A 36 -0.974 7.720 5.871 1.00 0.00 C ATOM 550 OE1 GLN A 36 -0.995 8.583 6.749 1.00 0.00 O ATOM 551 NE2 GLN A 36 -1.384 7.956 4.636 1.00 0.00 N ATOM 552 OXT GLN A 36 2.779 6.373 8.986 1.00 0.00 O ATOM 0 H GLN A 36 2.592 5.422 5.918 1.00 0.00 H new ATOM 0 HA GLN A 36 1.520 8.067 6.539 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.863 5.255 7.455 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.148 6.680 8.184 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -0.070 5.881 5.258 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.324 5.696 6.468 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.351 7.214 3.937 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.734 8.880 4.383 1.00 0.00 H new TER 561 GLN A 36