USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 314 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 HIS : no HD1:sc= 0 K(o=0,f=-1.4) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -118:sc= 0.0832 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.195 K(o=-0.2,f=-0.75) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.32 K(o=-0.32,f=-1.4!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 33 LYS NZ :NH3+ -122:sc= 0 (180deg=-0.999) USER MOD Single : A 36 THR OG1 : rot -39:sc= 0.029 USER MOD Single : A 41 SER OG : rot 37:sc= 0.69 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 27:sc= 0.391 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.665 -24.389 -14.343 1.00 0.00 N ATOM 2 CA GLY A 1 1.948 -23.317 -13.676 1.00 0.00 C ATOM 3 C GLY A 1 1.817 -23.548 -12.184 1.00 0.00 C ATOM 4 O GLY A 1 2.193 -24.605 -11.677 1.00 0.00 O ATOM 0 H1 GLY A 1 3.532 -24.011 -14.775 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.915 -25.123 -13.650 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.062 -24.803 -15.082 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.466 -22.374 -13.850 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.955 -23.221 -14.114 1.00 0.00 H new ATOM 8 N SER A 2 1.284 -22.556 -11.478 1.00 0.00 N ATOM 9 CA SER A 2 1.110 -22.653 -10.033 1.00 0.00 C ATOM 10 C SER A 2 -0.105 -21.850 -9.577 1.00 0.00 C ATOM 11 O SER A 2 -0.409 -20.795 -10.133 1.00 0.00 O ATOM 12 CB SER A 2 2.364 -22.157 -9.312 1.00 0.00 C ATOM 13 OG SER A 2 2.728 -20.861 -9.755 1.00 0.00 O ATOM 0 H SER A 2 0.965 -21.676 -11.883 1.00 0.00 H new ATOM 0 HA SER A 2 0.946 -23.701 -9.781 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.187 -22.141 -8.237 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.187 -22.850 -9.489 1.00 0.00 H new ATOM 0 HG SER A 2 3.531 -20.566 -9.278 1.00 0.00 H new ATOM 19 N SER A 3 -0.795 -22.358 -8.561 1.00 0.00 N ATOM 20 CA SER A 3 -1.979 -21.691 -8.032 1.00 0.00 C ATOM 21 C SER A 3 -1.696 -21.092 -6.658 1.00 0.00 C ATOM 22 O SER A 3 -1.213 -21.777 -5.757 1.00 0.00 O ATOM 23 CB SER A 3 -3.147 -22.675 -7.941 1.00 0.00 C ATOM 24 OG SER A 3 -4.390 -21.999 -8.018 1.00 0.00 O ATOM 0 H SER A 3 -0.555 -23.229 -8.088 1.00 0.00 H new ATOM 0 HA SER A 3 -2.246 -20.883 -8.714 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.076 -23.405 -8.748 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.088 -23.229 -7.004 1.00 0.00 H new ATOM 0 HG SER A 3 -5.120 -22.650 -7.959 1.00 0.00 H new ATOM 30 N GLY A 4 -2.001 -19.807 -6.505 1.00 0.00 N ATOM 31 CA GLY A 4 -1.773 -19.136 -5.239 1.00 0.00 C ATOM 32 C GLY A 4 -3.059 -18.653 -4.598 1.00 0.00 C ATOM 33 O GLY A 4 -3.514 -17.541 -4.865 1.00 0.00 O ATOM 0 H GLY A 4 -2.402 -19.219 -7.236 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.264 -19.817 -4.557 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.108 -18.287 -5.396 1.00 0.00 H new ATOM 37 N SER A 5 -3.648 -19.492 -3.752 1.00 0.00 N ATOM 38 CA SER A 5 -4.892 -19.148 -3.076 1.00 0.00 C ATOM 39 C SER A 5 -5.128 -20.058 -1.874 1.00 0.00 C ATOM 40 O SER A 5 -5.014 -21.279 -1.975 1.00 0.00 O ATOM 41 CB SER A 5 -6.070 -19.250 -4.047 1.00 0.00 C ATOM 42 OG SER A 5 -7.298 -18.992 -3.388 1.00 0.00 O ATOM 0 H SER A 5 -3.283 -20.415 -3.519 1.00 0.00 H new ATOM 0 HA SER A 5 -4.811 -18.121 -2.721 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.935 -18.540 -4.863 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.094 -20.245 -4.491 1.00 0.00 H new ATOM 0 HG SER A 5 -8.035 -19.062 -4.030 1.00 0.00 H new ATOM 48 N SER A 6 -5.458 -19.453 -0.737 1.00 0.00 N ATOM 49 CA SER A 6 -5.707 -20.208 0.485 1.00 0.00 C ATOM 50 C SER A 6 -7.189 -20.186 0.845 1.00 0.00 C ATOM 51 O SER A 6 -7.818 -21.233 0.997 1.00 0.00 O ATOM 52 CB SER A 6 -4.882 -19.636 1.639 1.00 0.00 C ATOM 53 OG SER A 6 -4.963 -20.465 2.785 1.00 0.00 O ATOM 0 H SER A 6 -5.559 -18.443 -0.637 1.00 0.00 H new ATOM 0 HA SER A 6 -5.409 -21.242 0.311 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.841 -19.537 1.331 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.239 -18.636 1.884 1.00 0.00 H new ATOM 0 HG SER A 6 -4.426 -20.078 3.507 1.00 0.00 H new ATOM 59 N GLY A 7 -7.741 -18.984 0.981 1.00 0.00 N ATOM 60 CA GLY A 7 -9.145 -18.847 1.323 1.00 0.00 C ATOM 61 C GLY A 7 -9.537 -17.409 1.598 1.00 0.00 C ATOM 62 O GLY A 7 -9.862 -16.658 0.677 1.00 0.00 O ATOM 0 H GLY A 7 -7.241 -18.103 0.861 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.754 -19.237 0.507 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.363 -19.454 2.202 1.00 0.00 H new ATOM 66 N THR A 8 -9.508 -17.022 2.869 1.00 0.00 N ATOM 67 CA THR A 8 -9.866 -15.665 3.264 1.00 0.00 C ATOM 68 C THR A 8 -8.870 -14.652 2.713 1.00 0.00 C ATOM 69 O THR A 8 -7.784 -14.473 3.262 1.00 0.00 O ATOM 70 CB THR A 8 -9.930 -15.524 4.796 1.00 0.00 C ATOM 71 OG1 THR A 8 -10.908 -16.424 5.331 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.276 -14.097 5.195 1.00 0.00 C ATOM 0 H THR A 8 -9.240 -17.629 3.643 1.00 0.00 H new ATOM 0 HA THR A 8 -10.853 -15.464 2.847 1.00 0.00 H new ATOM 0 HB THR A 8 -8.949 -15.770 5.202 1.00 0.00 H new ATOM 0 HG1 THR A 8 -10.941 -16.329 6.306 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.315 -14.022 6.282 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.515 -13.417 4.812 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.246 -13.828 4.777 1.00 0.00 H new ATOM 80 N GLY A 9 -9.247 -13.989 1.623 1.00 0.00 N ATOM 81 CA GLY A 9 -8.375 -13.001 1.017 1.00 0.00 C ATOM 82 C GLY A 9 -9.129 -11.774 0.544 1.00 0.00 C ATOM 83 O GLY A 9 -9.000 -11.365 -0.609 1.00 0.00 O ATOM 0 H GLY A 9 -10.141 -14.119 1.150 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.615 -12.701 1.738 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.853 -13.451 0.172 1.00 0.00 H new ATOM 87 N GLU A 10 -9.921 -11.188 1.436 1.00 0.00 N ATOM 88 CA GLU A 10 -10.701 -10.002 1.101 1.00 0.00 C ATOM 89 C GLU A 10 -10.053 -8.745 1.675 1.00 0.00 C ATOM 90 O GLU A 10 -10.729 -7.894 2.251 1.00 0.00 O ATOM 91 CB GLU A 10 -12.131 -10.139 1.630 1.00 0.00 C ATOM 92 CG GLU A 10 -12.915 -11.265 0.978 1.00 0.00 C ATOM 93 CD GLU A 10 -14.150 -11.650 1.769 1.00 0.00 C ATOM 94 OE1 GLU A 10 -14.012 -11.965 2.970 1.00 0.00 O ATOM 95 OE2 GLU A 10 -15.255 -11.635 1.187 1.00 0.00 O ATOM 0 H GLU A 10 -10.040 -11.514 2.395 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.730 -9.912 0.015 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.097 -10.307 2.706 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.660 -9.199 1.471 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.211 -10.962 -0.026 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.270 -12.137 0.871 1.00 0.00 H new ATOM 102 N ASN A 11 -8.739 -8.637 1.513 1.00 0.00 N ATOM 103 CA ASN A 11 -7.999 -7.485 2.015 1.00 0.00 C ATOM 104 C ASN A 11 -8.395 -6.216 1.267 1.00 0.00 C ATOM 105 O ASN A 11 -8.450 -6.182 0.038 1.00 0.00 O ATOM 106 CB ASN A 11 -6.493 -7.722 1.879 1.00 0.00 C ATOM 107 CG ASN A 11 -6.141 -8.507 0.631 1.00 0.00 C ATOM 108 OD1 ASN A 11 -6.095 -9.737 0.650 1.00 0.00 O ATOM 109 ND2 ASN A 11 -5.890 -7.797 -0.463 1.00 0.00 N ATOM 0 H ASN A 11 -8.164 -9.333 1.038 1.00 0.00 H new ATOM 0 HA ASN A 11 -8.246 -7.356 3.069 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.977 -6.762 1.858 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.132 -8.259 2.756 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.647 -8.270 -1.333 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.940 -6.779 -0.433 1.00 0.00 H new ATOM 116 N PRO A 12 -8.676 -5.146 2.025 1.00 0.00 N ATOM 117 CA PRO A 12 -9.071 -3.854 1.456 1.00 0.00 C ATOM 118 C PRO A 12 -7.919 -3.162 0.735 1.00 0.00 C ATOM 119 O PRO A 12 -8.057 -2.737 -0.412 1.00 0.00 O ATOM 120 CB PRO A 12 -9.499 -3.042 2.681 1.00 0.00 C ATOM 121 CG PRO A 12 -8.753 -3.651 3.818 1.00 0.00 C ATOM 122 CD PRO A 12 -8.630 -5.115 3.497 1.00 0.00 C ATOM 0 HA PRO A 12 -9.853 -3.962 0.705 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.250 -1.987 2.564 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.576 -3.100 2.838 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.771 -3.192 3.930 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.284 -3.501 4.758 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.699 -5.533 3.879 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.443 -5.693 3.937 1.00 0.00 H new ATOM 130 N PHE A 13 -6.782 -3.053 1.414 1.00 0.00 N ATOM 131 CA PHE A 13 -5.606 -2.412 0.837 1.00 0.00 C ATOM 132 C PHE A 13 -4.343 -2.809 1.597 1.00 0.00 C ATOM 133 O PHE A 13 -4.366 -2.974 2.817 1.00 0.00 O ATOM 134 CB PHE A 13 -5.768 -0.891 0.854 1.00 0.00 C ATOM 135 CG PHE A 13 -7.073 -0.421 0.279 1.00 0.00 C ATOM 136 CD1 PHE A 13 -7.233 -0.286 -1.091 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.140 -0.114 1.107 1.00 0.00 C ATOM 138 CE1 PHE A 13 -8.433 0.147 -1.623 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.343 0.319 0.581 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.489 0.449 -0.786 1.00 0.00 C ATOM 0 H PHE A 13 -6.650 -3.400 2.364 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.509 -2.748 -0.195 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.684 -0.536 1.881 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.949 -0.440 0.293 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.411 -0.522 -1.750 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.031 -0.214 2.177 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.545 0.249 -2.692 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.167 0.555 1.238 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.428 0.786 -1.200 1.00 0.00 H new ATOM 150 N ILE A 14 -3.243 -2.960 0.867 1.00 0.00 N ATOM 151 CA ILE A 14 -1.971 -3.337 1.471 1.00 0.00 C ATOM 152 C ILE A 14 -0.850 -2.411 1.012 1.00 0.00 C ATOM 153 O ILE A 14 -0.861 -1.914 -0.115 1.00 0.00 O ATOM 154 CB ILE A 14 -1.595 -4.790 1.130 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.498 -5.766 1.887 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.132 -5.050 1.459 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.340 -7.204 1.445 1.00 0.00 C ATOM 0 H ILE A 14 -3.207 -2.827 -0.144 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.094 -3.247 2.550 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.740 -4.945 0.061 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.281 -5.696 2.953 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.537 -5.465 1.753 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.119 -6.082 1.212 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.497 -4.375 0.879 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.038 -4.880 2.522 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.011 -7.839 2.025 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.585 -7.288 0.386 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.310 -7.523 1.605 1.00 0.00 H new ATOM 169 N CYS A 15 0.120 -2.185 1.891 1.00 0.00 N ATOM 170 CA CYS A 15 1.252 -1.321 1.578 1.00 0.00 C ATOM 171 C CYS A 15 2.390 -2.120 0.950 1.00 0.00 C ATOM 172 O CYS A 15 3.249 -2.653 1.652 1.00 0.00 O ATOM 173 CB CYS A 15 1.746 -0.614 2.841 1.00 0.00 C ATOM 174 SG CYS A 15 2.946 0.720 2.526 1.00 0.00 S ATOM 0 H CYS A 15 0.145 -2.589 2.827 1.00 0.00 H new ATOM 0 HA CYS A 15 0.918 -0.573 0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.889 -0.199 3.371 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.203 -1.351 3.502 1.00 0.00 H new ATOM 179 N SER A 16 2.388 -2.199 -0.377 1.00 0.00 N ATOM 180 CA SER A 16 3.418 -2.937 -1.100 1.00 0.00 C ATOM 181 C SER A 16 4.808 -2.571 -0.588 1.00 0.00 C ATOM 182 O SER A 16 5.769 -3.314 -0.786 1.00 0.00 O ATOM 183 CB SER A 16 3.323 -2.650 -2.599 1.00 0.00 C ATOM 184 OG SER A 16 4.055 -3.604 -3.349 1.00 0.00 O ATOM 0 H SER A 16 1.685 -1.762 -0.973 1.00 0.00 H new ATOM 0 HA SER A 16 3.255 -4.001 -0.930 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.278 -2.663 -2.909 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.704 -1.650 -2.806 1.00 0.00 H new ATOM 0 HG SER A 16 3.977 -3.399 -4.304 1.00 0.00 H new ATOM 190 N GLU A 17 4.906 -1.421 0.071 1.00 0.00 N ATOM 191 CA GLU A 17 6.178 -0.957 0.611 1.00 0.00 C ATOM 192 C GLU A 17 6.610 -1.811 1.800 1.00 0.00 C ATOM 193 O GLU A 17 7.685 -2.410 1.791 1.00 0.00 O ATOM 194 CB GLU A 17 6.073 0.510 1.034 1.00 0.00 C ATOM 195 CG GLU A 17 5.452 1.406 -0.024 1.00 0.00 C ATOM 196 CD GLU A 17 5.942 2.838 0.063 1.00 0.00 C ATOM 197 OE1 GLU A 17 7.168 3.053 -0.044 1.00 0.00 O ATOM 198 OE2 GLU A 17 5.101 3.744 0.238 1.00 0.00 O ATOM 0 H GLU A 17 4.120 -0.794 0.244 1.00 0.00 H new ATOM 0 HA GLU A 17 6.931 -1.049 -0.172 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.480 0.575 1.946 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.069 0.882 1.274 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.681 1.007 -1.012 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.367 1.390 0.083 1.00 0.00 H new ATOM 205 N CYS A 18 5.763 -1.861 2.823 1.00 0.00 N ATOM 206 CA CYS A 18 6.055 -2.639 4.020 1.00 0.00 C ATOM 207 C CYS A 18 5.192 -3.897 4.075 1.00 0.00 C ATOM 208 O CYS A 18 5.696 -5.000 4.280 1.00 0.00 O ATOM 209 CB CYS A 18 5.823 -1.793 5.273 1.00 0.00 C ATOM 210 SG CYS A 18 4.164 -1.047 5.370 1.00 0.00 S ATOM 0 H CYS A 18 4.869 -1.371 2.846 1.00 0.00 H new ATOM 0 HA CYS A 18 7.102 -2.939 3.981 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.982 -2.416 6.153 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.569 -0.999 5.306 1.00 0.00 H new ATOM 215 N GLY A 19 3.887 -3.721 3.890 1.00 0.00 N ATOM 216 CA GLY A 19 2.974 -4.849 3.922 1.00 0.00 C ATOM 217 C GLY A 19 1.841 -4.650 4.908 1.00 0.00 C ATOM 218 O GLY A 19 1.196 -5.611 5.327 1.00 0.00 O ATOM 0 H GLY A 19 3.446 -2.817 3.719 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.561 -5.006 2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.526 -5.752 4.185 1.00 0.00 H new ATOM 222 N LYS A 20 1.596 -3.398 5.281 1.00 0.00 N ATOM 223 CA LYS A 20 0.533 -3.074 6.225 1.00 0.00 C ATOM 224 C LYS A 20 -0.816 -2.996 5.518 1.00 0.00 C ATOM 225 O LYS A 20 -0.884 -2.756 4.312 1.00 0.00 O ATOM 226 CB LYS A 20 0.831 -1.747 6.926 1.00 0.00 C ATOM 227 CG LYS A 20 1.580 -1.907 8.238 1.00 0.00 C ATOM 228 CD LYS A 20 2.489 -0.720 8.509 1.00 0.00 C ATOM 229 CE LYS A 20 3.657 -1.107 9.403 1.00 0.00 C ATOM 230 NZ LYS A 20 4.494 0.072 9.763 1.00 0.00 N ATOM 0 H LYS A 20 2.120 -2.591 4.943 1.00 0.00 H new ATOM 0 HA LYS A 20 0.488 -3.868 6.970 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.417 -1.116 6.257 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.108 -1.226 7.114 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.866 -2.014 9.055 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.172 -2.822 8.211 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.866 -0.326 7.565 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.916 0.078 8.981 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.279 -1.575 10.312 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.273 -1.849 8.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.279 -0.233 10.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.875 0.504 8.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.912 0.769 10.270 1.00 0.00 H new ATOM 244 N VAL A 21 -1.889 -3.198 6.276 1.00 0.00 N ATOM 245 CA VAL A 21 -3.237 -3.148 5.722 1.00 0.00 C ATOM 246 C VAL A 21 -4.052 -2.029 6.362 1.00 0.00 C ATOM 247 O VAL A 21 -4.058 -1.870 7.583 1.00 0.00 O ATOM 248 CB VAL A 21 -3.976 -4.485 5.921 1.00 0.00 C ATOM 249 CG1 VAL A 21 -5.407 -4.384 5.417 1.00 0.00 C ATOM 250 CG2 VAL A 21 -3.233 -5.612 5.220 1.00 0.00 C ATOM 0 H VAL A 21 -1.851 -3.398 7.276 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.134 -2.954 4.654 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.007 -4.709 6.987 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.913 -5.338 5.566 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.933 -3.604 5.968 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.402 -4.138 4.355 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.768 -6.550 5.370 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.169 -5.398 4.153 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.228 -5.698 5.633 1.00 0.00 H new ATOM 260 N PHE A 22 -4.741 -1.256 5.529 1.00 0.00 N ATOM 261 CA PHE A 22 -5.561 -0.151 6.013 1.00 0.00 C ATOM 262 C PHE A 22 -7.005 -0.298 5.542 1.00 0.00 C ATOM 263 O PHE A 22 -7.263 -0.730 4.418 1.00 0.00 O ATOM 264 CB PHE A 22 -4.989 1.184 5.532 1.00 0.00 C ATOM 265 CG PHE A 22 -3.586 1.440 6.003 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.503 0.923 5.310 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.350 2.198 7.138 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.212 1.157 5.742 1.00 0.00 C ATOM 269 CE2 PHE A 22 -2.060 2.436 7.575 1.00 0.00 C ATOM 270 CZ PHE A 22 -0.990 1.915 6.875 1.00 0.00 C ATOM 0 H PHE A 22 -4.748 -1.374 4.516 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.549 -0.172 7.103 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.008 1.207 4.442 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.633 1.992 5.879 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.670 0.331 4.423 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.184 2.608 7.688 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.376 0.747 5.194 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.890 3.028 8.462 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.019 2.100 7.213 1.00 0.00 H new ATOM 280 N THR A 23 -7.944 0.063 6.411 1.00 0.00 N ATOM 281 CA THR A 23 -9.362 -0.030 6.087 1.00 0.00 C ATOM 282 C THR A 23 -9.752 0.995 5.028 1.00 0.00 C ATOM 283 O THR A 23 -10.453 0.675 4.068 1.00 0.00 O ATOM 284 CB THR A 23 -10.239 0.179 7.336 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.751 -0.623 8.417 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.688 -0.179 7.045 1.00 0.00 C ATOM 0 H THR A 23 -7.748 0.423 7.345 1.00 0.00 H new ATOM 0 HA THR A 23 -9.532 -1.034 5.697 1.00 0.00 H new ATOM 0 HB THR A 23 -10.191 1.231 7.615 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.313 -0.483 9.208 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.288 -0.024 7.941 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.065 0.454 6.242 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.751 -1.224 6.743 1.00 0.00 H new ATOM 294 N HIS A 24 -9.293 2.230 5.209 1.00 0.00 N ATOM 295 CA HIS A 24 -9.594 3.303 4.268 1.00 0.00 C ATOM 296 C HIS A 24 -8.407 3.564 3.345 1.00 0.00 C ATOM 297 O HIS A 24 -7.271 3.695 3.799 1.00 0.00 O ATOM 298 CB HIS A 24 -9.961 4.582 5.021 1.00 0.00 C ATOM 299 CG HIS A 24 -10.925 5.457 4.280 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.526 6.497 3.467 1.00 0.00 N ATOM 301 CD2 HIS A 24 -12.278 5.441 4.232 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.592 7.084 2.952 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.667 6.462 3.400 1.00 0.00 N ATOM 0 H HIS A 24 -8.712 2.512 5.998 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.444 2.993 3.660 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.393 4.315 5.986 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.052 5.148 5.224 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.930 4.754 4.751 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.585 7.929 2.279 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.631 6.701 3.166 1.00 0.00 H new ATOM 311 N LYS A 25 -8.679 3.637 2.046 1.00 0.00 N ATOM 312 CA LYS A 25 -7.635 3.883 1.059 1.00 0.00 C ATOM 313 C LYS A 25 -6.810 5.110 1.433 1.00 0.00 C ATOM 314 O LYS A 25 -5.580 5.085 1.376 1.00 0.00 O ATOM 315 CB LYS A 25 -8.252 4.074 -0.329 1.00 0.00 C ATOM 316 CG LYS A 25 -7.225 4.188 -1.441 1.00 0.00 C ATOM 317 CD LYS A 25 -7.803 3.761 -2.780 1.00 0.00 C ATOM 318 CE LYS A 25 -8.580 4.892 -3.437 1.00 0.00 C ATOM 319 NZ LYS A 25 -8.715 4.691 -4.907 1.00 0.00 N ATOM 0 H LYS A 25 -9.614 3.529 1.653 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.975 3.015 1.041 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.914 3.234 -0.542 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.869 4.972 -0.322 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.872 5.217 -1.508 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.360 3.569 -1.203 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.997 3.440 -3.440 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.459 2.902 -2.637 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.571 4.961 -2.987 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.076 5.839 -3.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.250 5.482 -5.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.770 4.650 -5.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.219 3.800 -5.091 1.00 0.00 H new ATOM 333 N THR A 26 -7.494 6.183 1.818 1.00 0.00 N ATOM 334 CA THR A 26 -6.824 7.419 2.202 1.00 0.00 C ATOM 335 C THR A 26 -5.828 7.177 3.330 1.00 0.00 C ATOM 336 O THR A 26 -4.712 7.694 3.307 1.00 0.00 O ATOM 337 CB THR A 26 -7.836 8.491 2.647 1.00 0.00 C ATOM 338 OG1 THR A 26 -8.825 8.684 1.630 1.00 0.00 O ATOM 339 CG2 THR A 26 -7.135 9.810 2.936 1.00 0.00 C ATOM 0 H THR A 26 -8.512 6.221 1.872 1.00 0.00 H new ATOM 0 HA THR A 26 -6.291 7.777 1.321 1.00 0.00 H new ATOM 0 HB THR A 26 -8.319 8.146 3.561 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.465 9.366 1.922 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.870 10.552 3.249 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.403 9.667 3.731 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.629 10.158 2.036 1.00 0.00 H new ATOM 347 N ASN A 27 -6.239 6.387 4.317 1.00 0.00 N ATOM 348 CA ASN A 27 -5.381 6.076 5.455 1.00 0.00 C ATOM 349 C ASN A 27 -4.055 5.481 4.990 1.00 0.00 C ATOM 350 O ASN A 27 -2.994 5.811 5.521 1.00 0.00 O ATOM 351 CB ASN A 27 -6.087 5.102 6.400 1.00 0.00 C ATOM 352 CG ASN A 27 -7.164 5.776 7.227 1.00 0.00 C ATOM 353 OD1 ASN A 27 -7.092 6.974 7.503 1.00 0.00 O ATOM 354 ND2 ASN A 27 -8.171 5.008 7.626 1.00 0.00 N ATOM 0 H ASN A 27 -7.160 5.951 4.352 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.175 7.004 5.988 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.532 4.294 5.819 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.352 4.649 7.065 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.926 5.406 8.185 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -8.190 4.020 7.374 1.00 0.00 H new ATOM 361 N LEU A 28 -4.124 4.603 3.996 1.00 0.00 N ATOM 362 CA LEU A 28 -2.929 3.961 3.458 1.00 0.00 C ATOM 363 C LEU A 28 -2.006 4.987 2.807 1.00 0.00 C ATOM 364 O LEU A 28 -0.836 5.102 3.171 1.00 0.00 O ATOM 365 CB LEU A 28 -3.317 2.888 2.439 1.00 0.00 C ATOM 366 CG LEU A 28 -2.227 2.480 1.447 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.109 1.734 2.159 1.00 0.00 C ATOM 368 CD2 LEU A 28 -2.814 1.627 0.332 1.00 0.00 C ATOM 0 H LEU A 28 -4.994 4.319 3.546 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.395 3.492 4.285 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.638 1.999 2.982 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.179 3.245 1.875 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.808 3.384 1.004 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.343 1.452 1.437 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.670 2.378 2.921 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.512 0.837 2.630 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.025 1.346 -0.365 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.260 0.728 0.758 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.579 2.196 -0.197 1.00 0.00 H new ATOM 380 N ILE A 29 -2.542 5.730 1.845 1.00 0.00 N ATOM 381 CA ILE A 29 -1.768 6.748 1.146 1.00 0.00 C ATOM 382 C ILE A 29 -0.996 7.622 2.129 1.00 0.00 C ATOM 383 O ILE A 29 0.199 7.863 1.954 1.00 0.00 O ATOM 384 CB ILE A 29 -2.670 7.645 0.278 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.422 6.802 -0.754 1.00 0.00 C ATOM 386 CG2 ILE A 29 -1.844 8.721 -0.409 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.669 7.471 -1.288 1.00 0.00 C ATOM 0 H ILE A 29 -3.509 5.646 1.532 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.065 6.222 0.501 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.401 8.133 0.923 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.754 6.580 -1.586 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.696 5.849 -0.302 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.496 9.347 -1.019 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.350 9.336 0.343 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.093 8.253 -1.045 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.151 6.816 -2.014 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.357 7.668 -0.466 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.400 8.411 -1.769 1.00 0.00 H new ATOM 399 N ILE A 30 -1.686 8.093 3.162 1.00 0.00 N ATOM 400 CA ILE A 30 -1.064 8.938 4.174 1.00 0.00 C ATOM 401 C ILE A 30 0.081 8.210 4.869 1.00 0.00 C ATOM 402 O ILE A 30 1.064 8.828 5.282 1.00 0.00 O ATOM 403 CB ILE A 30 -2.086 9.393 5.232 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.235 10.155 4.569 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.409 10.258 6.285 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.446 10.319 5.461 1.00 0.00 C ATOM 0 H ILE A 30 -2.676 7.904 3.320 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.673 9.815 3.657 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.496 8.510 5.723 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.880 11.140 4.267 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.531 9.631 3.660 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -2.144 10.572 7.026 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.622 9.685 6.775 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.975 11.138 5.809 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.221 10.868 4.926 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.826 9.337 5.743 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.165 10.870 6.358 1.00 0.00 H new ATOM 418 N HIS A 31 -0.051 6.894 4.995 1.00 0.00 N ATOM 419 CA HIS A 31 0.975 6.080 5.638 1.00 0.00 C ATOM 420 C HIS A 31 2.195 5.930 4.735 1.00 0.00 C ATOM 421 O HIS A 31 3.304 6.312 5.107 1.00 0.00 O ATOM 422 CB HIS A 31 0.415 4.702 5.992 1.00 0.00 C ATOM 423 CG HIS A 31 1.456 3.626 6.038 1.00 0.00 C ATOM 424 ND1 HIS A 31 2.129 3.279 7.190 1.00 0.00 N ATOM 425 CD2 HIS A 31 1.937 2.818 5.065 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.981 2.305 6.923 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.884 2.006 5.640 1.00 0.00 N ATOM 0 H HIS A 31 -0.858 6.368 4.660 1.00 0.00 H new ATOM 0 HA HIS A 31 1.283 6.585 6.554 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.081 4.758 6.961 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.346 4.429 5.261 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.991 3.707 8.105 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.633 2.813 4.029 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.644 1.833 7.633 1.00 0.00 H new ATOM 435 N GLN A 32 1.982 5.371 3.549 1.00 0.00 N ATOM 436 CA GLN A 32 3.065 5.169 2.594 1.00 0.00 C ATOM 437 C GLN A 32 4.063 6.321 2.652 1.00 0.00 C ATOM 438 O GLN A 32 5.253 6.140 2.393 1.00 0.00 O ATOM 439 CB GLN A 32 2.506 5.034 1.177 1.00 0.00 C ATOM 440 CG GLN A 32 1.867 3.682 0.901 1.00 0.00 C ATOM 441 CD GLN A 32 1.245 3.601 -0.479 1.00 0.00 C ATOM 442 OE1 GLN A 32 0.843 4.615 -1.052 1.00 0.00 O ATOM 443 NE2 GLN A 32 1.163 2.392 -1.022 1.00 0.00 N ATOM 0 H GLN A 32 1.069 5.050 3.226 1.00 0.00 H new ATOM 0 HA GLN A 32 3.584 4.248 2.861 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.766 5.817 1.011 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.311 5.199 0.461 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.621 2.901 1.002 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.102 3.486 1.652 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.509 1.579 -0.512 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.754 2.276 -1.949 1.00 0.00 H new ATOM 452 N LYS A 33 3.571 7.508 2.992 1.00 0.00 N ATOM 453 CA LYS A 33 4.418 8.690 3.085 1.00 0.00 C ATOM 454 C LYS A 33 5.688 8.389 3.875 1.00 0.00 C ATOM 455 O LYS A 33 6.793 8.716 3.441 1.00 0.00 O ATOM 456 CB LYS A 33 3.654 9.840 3.745 1.00 0.00 C ATOM 457 CG LYS A 33 2.410 10.261 2.983 1.00 0.00 C ATOM 458 CD LYS A 33 2.080 11.725 3.218 1.00 0.00 C ATOM 459 CE LYS A 33 1.242 12.297 2.085 1.00 0.00 C ATOM 460 NZ LYS A 33 2.073 12.635 0.896 1.00 0.00 N ATOM 0 H LYS A 33 2.588 7.676 3.208 1.00 0.00 H new ATOM 0 HA LYS A 33 4.701 8.983 2.074 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.368 9.543 4.754 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.319 10.699 3.841 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.559 10.087 1.917 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.567 9.643 3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.541 11.831 4.160 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.003 12.296 3.313 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.476 11.576 1.800 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.724 13.191 2.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.959 13.643 0.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.073 12.437 1.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.768 12.061 0.085 1.00 0.00 H new ATOM 474 N ILE A 34 5.522 7.764 5.036 1.00 0.00 N ATOM 475 CA ILE A 34 6.655 7.417 5.885 1.00 0.00 C ATOM 476 C ILE A 34 7.776 6.780 5.071 1.00 0.00 C ATOM 477 O ILE A 34 8.949 6.862 5.439 1.00 0.00 O ATOM 478 CB ILE A 34 6.240 6.452 7.011 1.00 0.00 C ATOM 479 CG1 ILE A 34 5.879 5.083 6.432 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.071 7.027 7.797 1.00 0.00 C ATOM 481 CD1 ILE A 34 6.000 3.953 7.430 1.00 0.00 C ATOM 0 H ILE A 34 4.614 7.488 5.410 1.00 0.00 H new ATOM 0 HA ILE A 34 7.014 8.346 6.329 1.00 0.00 H new ATOM 0 HB ILE A 34 7.083 6.326 7.691 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.857 5.115 6.054 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.527 4.876 5.580 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.789 6.334 8.589 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.362 7.981 8.236 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.223 7.179 7.129 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.729 3.013 6.950 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.027 3.894 7.790 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.331 4.137 8.271 1.00 0.00 H new ATOM 493 N HIS A 35 7.409 6.145 3.963 1.00 0.00 N ATOM 494 CA HIS A 35 8.384 5.495 3.095 1.00 0.00 C ATOM 495 C HIS A 35 9.091 6.518 2.210 1.00 0.00 C ATOM 496 O HIS A 35 10.289 6.405 1.948 1.00 0.00 O ATOM 497 CB HIS A 35 7.701 4.438 2.226 1.00 0.00 C ATOM 498 CG HIS A 35 7.111 3.308 3.011 1.00 0.00 C ATOM 499 ND1 HIS A 35 7.809 2.621 3.982 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.881 2.745 2.966 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.035 1.684 4.499 1.00 0.00 C ATOM 502 NE2 HIS A 35 5.859 1.739 3.900 1.00 0.00 N ATOM 0 H HIS A 35 6.443 6.067 3.645 1.00 0.00 H new ATOM 0 HA HIS A 35 9.128 5.010 3.726 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.914 4.914 1.641 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.426 4.038 1.518 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.773 2.808 4.258 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.068 3.033 2.316 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.316 0.991 5.278 1.00 0.00 H new ATOM 510 N THR A 36 8.342 7.516 1.752 1.00 0.00 N ATOM 511 CA THR A 36 8.896 8.557 0.896 1.00 0.00 C ATOM 512 C THR A 36 9.548 9.659 1.723 1.00 0.00 C ATOM 513 O THR A 36 10.227 10.533 1.185 1.00 0.00 O ATOM 514 CB THR A 36 7.812 9.179 -0.005 1.00 0.00 C ATOM 515 OG1 THR A 36 8.419 9.790 -1.149 1.00 0.00 O ATOM 516 CG2 THR A 36 7.002 10.215 0.760 1.00 0.00 C ATOM 0 H THR A 36 7.349 7.625 1.960 1.00 0.00 H new ATOM 0 HA THR A 36 9.651 8.083 0.269 1.00 0.00 H new ATOM 0 HB THR A 36 7.140 8.385 -0.331 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.254 10.228 -0.881 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.243 10.640 0.104 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.519 9.741 1.614 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.663 11.007 1.111 1.00 0.00 H new ATOM 524 N GLY A 37 9.337 9.613 3.035 1.00 0.00 N ATOM 525 CA GLY A 37 9.912 10.613 3.915 1.00 0.00 C ATOM 526 C GLY A 37 9.281 11.979 3.729 1.00 0.00 C ATOM 527 O GLY A 37 9.983 12.973 3.545 1.00 0.00 O ATOM 0 H GLY A 37 8.778 8.901 3.504 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.787 10.296 4.951 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.984 10.683 3.730 1.00 0.00 H new ATOM 531 N GLU A 38 7.954 12.028 3.776 1.00 0.00 N ATOM 532 CA GLU A 38 7.230 13.283 3.609 1.00 0.00 C ATOM 533 C GLU A 38 7.080 14.006 4.945 1.00 0.00 C ATOM 534 O GLU A 38 6.556 13.448 5.909 1.00 0.00 O ATOM 535 CB GLU A 38 5.851 13.025 2.999 1.00 0.00 C ATOM 536 CG GLU A 38 5.231 14.253 2.354 1.00 0.00 C ATOM 537 CD GLU A 38 6.030 14.756 1.168 1.00 0.00 C ATOM 538 OE1 GLU A 38 6.714 13.933 0.522 1.00 0.00 O ATOM 539 OE2 GLU A 38 5.973 15.970 0.885 1.00 0.00 O ATOM 0 H GLU A 38 7.358 11.214 3.928 1.00 0.00 H new ATOM 0 HA GLU A 38 7.805 13.917 2.934 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.936 12.236 2.252 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.182 12.657 3.777 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.218 14.016 2.030 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.151 15.047 3.096 1.00 0.00 H new ATOM 546 N ARG A 39 7.542 15.251 4.992 1.00 0.00 N ATOM 547 CA ARG A 39 7.461 16.051 6.208 1.00 0.00 C ATOM 548 C ARG A 39 7.152 17.509 5.881 1.00 0.00 C ATOM 549 O ARG A 39 7.598 18.052 4.870 1.00 0.00 O ATOM 550 CB ARG A 39 8.772 15.960 6.992 1.00 0.00 C ATOM 551 CG ARG A 39 10.003 16.277 6.158 1.00 0.00 C ATOM 552 CD ARG A 39 10.410 15.093 5.294 1.00 0.00 C ATOM 553 NE ARG A 39 11.840 15.101 4.994 1.00 0.00 N ATOM 554 CZ ARG A 39 12.391 15.872 4.064 1.00 0.00 C ATOM 555 NH1 ARG A 39 11.637 16.695 3.348 1.00 0.00 N ATOM 556 NH2 ARG A 39 13.700 15.823 3.850 1.00 0.00 N ATOM 0 H ARG A 39 7.976 15.728 4.202 1.00 0.00 H new ATOM 0 HA ARG A 39 6.651 15.655 6.820 1.00 0.00 H new ATOM 0 HB2 ARG A 39 8.729 16.647 7.837 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.871 14.955 7.403 1.00 0.00 H new ATOM 0 HG2 ARG A 39 9.802 17.140 5.523 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.829 16.550 6.815 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.152 14.165 5.805 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.844 15.112 4.363 1.00 0.00 H new ATOM 0 HE ARG A 39 12.448 14.480 5.528 1.00 0.00 H new ATOM 0 HH11 ARG A 39 10.631 16.737 3.511 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.063 17.286 2.634 1.00 0.00 H new ATOM 0 HH21 ARG A 39 14.283 15.193 4.400 1.00 0.00 H new ATOM 0 HH22 ARG A 39 14.122 16.416 3.135 1.00 0.00 H new ATOM 570 N PRO A 40 6.369 18.158 6.755 1.00 0.00 N ATOM 571 CA PRO A 40 5.982 19.561 6.581 1.00 0.00 C ATOM 572 C PRO A 40 7.156 20.515 6.774 1.00 0.00 C ATOM 573 O PRO A 40 7.567 20.787 7.902 1.00 0.00 O ATOM 574 CB PRO A 40 4.932 19.778 7.673 1.00 0.00 C ATOM 575 CG PRO A 40 5.256 18.766 8.717 1.00 0.00 C ATOM 576 CD PRO A 40 5.801 17.573 7.981 1.00 0.00 C ATOM 0 HA PRO A 40 5.617 19.760 5.574 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.982 20.790 8.074 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.923 19.638 7.285 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.988 19.156 9.425 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.368 18.499 9.291 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.559 17.052 8.566 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.019 16.848 7.755 1.00 0.00 H new ATOM 584 N SER A 41 7.692 21.019 5.667 1.00 0.00 N ATOM 585 CA SER A 41 8.822 21.940 5.716 1.00 0.00 C ATOM 586 C SER A 41 8.345 23.388 5.658 1.00 0.00 C ATOM 587 O SER A 41 7.891 23.864 4.618 1.00 0.00 O ATOM 588 CB SER A 41 9.783 21.662 4.559 1.00 0.00 C ATOM 589 OG SER A 41 9.129 21.793 3.309 1.00 0.00 O ATOM 0 H SER A 41 7.362 20.805 4.726 1.00 0.00 H new ATOM 0 HA SER A 41 9.345 21.785 6.660 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.624 22.354 4.607 1.00 0.00 H new ATOM 0 HB3 SER A 41 10.192 20.656 4.655 1.00 0.00 H new ATOM 0 HG SER A 41 8.483 22.528 3.353 1.00 0.00 H new ATOM 595 N GLY A 42 8.451 24.085 6.786 1.00 0.00 N ATOM 596 CA GLY A 42 8.027 25.471 6.844 1.00 0.00 C ATOM 597 C GLY A 42 6.531 25.612 7.042 1.00 0.00 C ATOM 598 O GLY A 42 5.856 24.697 7.515 1.00 0.00 O ATOM 0 H GLY A 42 8.823 23.714 7.660 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.547 25.973 7.660 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.318 25.975 5.922 1.00 0.00 H new ATOM 602 N PRO A 43 5.989 26.784 6.676 1.00 0.00 N ATOM 603 CA PRO A 43 4.557 27.070 6.807 1.00 0.00 C ATOM 604 C PRO A 43 3.713 26.261 5.828 1.00 0.00 C ATOM 605 O PRO A 43 4.242 25.616 4.923 1.00 0.00 O ATOM 606 CB PRO A 43 4.463 28.564 6.488 1.00 0.00 C ATOM 607 CG PRO A 43 5.646 28.842 5.627 1.00 0.00 C ATOM 608 CD PRO A 43 6.733 27.919 6.105 1.00 0.00 C ATOM 0 HA PRO A 43 4.177 26.807 7.794 1.00 0.00 H new ATOM 0 HB2 PRO A 43 3.533 28.801 5.971 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.485 29.165 7.397 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.415 28.662 4.577 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.954 29.884 5.712 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.381 27.604 5.287 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.369 28.398 6.849 1.00 0.00 H new ATOM 616 N SER A 44 2.397 26.302 6.015 1.00 0.00 N ATOM 617 CA SER A 44 1.479 25.570 5.150 1.00 0.00 C ATOM 618 C SER A 44 0.848 26.500 4.118 1.00 0.00 C ATOM 619 O SER A 44 -0.014 27.315 4.446 1.00 0.00 O ATOM 620 CB SER A 44 0.387 24.897 5.983 1.00 0.00 C ATOM 621 OG SER A 44 -0.462 24.108 5.168 1.00 0.00 O ATOM 0 H SER A 44 1.943 26.834 6.757 1.00 0.00 H new ATOM 0 HA SER A 44 2.048 24.804 4.623 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.844 24.272 6.750 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.201 25.656 6.499 1.00 0.00 H new ATOM 0 HG SER A 44 -1.151 23.687 5.724 1.00 0.00 H new ATOM 627 N SER A 45 1.283 26.370 2.869 1.00 0.00 N ATOM 628 CA SER A 45 0.764 27.200 1.788 1.00 0.00 C ATOM 629 C SER A 45 -0.659 26.790 1.423 1.00 0.00 C ATOM 630 O SER A 45 -0.900 25.666 0.984 1.00 0.00 O ATOM 631 CB SER A 45 1.668 27.097 0.558 1.00 0.00 C ATOM 632 OG SER A 45 1.768 25.757 0.109 1.00 0.00 O ATOM 0 H SER A 45 1.994 25.698 2.580 1.00 0.00 H new ATOM 0 HA SER A 45 0.748 28.234 2.133 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.272 27.723 -0.242 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.660 27.478 0.799 1.00 0.00 H new ATOM 0 HG SER A 45 0.963 25.263 0.372 1.00 0.00 H new ATOM 638 N GLY A 46 -1.600 27.711 1.610 1.00 0.00 N ATOM 639 CA GLY A 46 -2.989 27.426 1.296 1.00 0.00 C ATOM 640 C GLY A 46 -3.308 27.645 -0.170 1.00 0.00 C ATOM 641 O GLY A 46 -2.384 27.762 -0.973 1.00 0.00 O ATOM 0 H GLY A 46 -1.426 28.648 1.973 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.214 26.394 1.564 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.634 28.061 1.904 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 4.129 1.061 4.467 1.00 0.00 ZN