USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 300 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 39 ASN : amide:sc= -2.57! C(o=-2.6!,f=-2.9!) USER MOD Set 1.2: A 41 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 14 LYS NZ :NH3+ -153:sc= -0.467 (180deg=-1.51!) USER MOD Set 2.2: A 16 ASN : amide:sc=-0.000534 X(o=-0.47,f=-0.47) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 22:sc= 0.0297 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -3.76 K(o=-3.8,f=-8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.0817 X(o=-0.082,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.55! C(o=-2.6!,f=-3.7!) USER MOD Single : A 29 SER OG : rot -41:sc= 0.303 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.081) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 34:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.720 -28.812 14.961 1.00 0.00 N ATOM 2 CA GLY A 1 -2.525 -28.573 15.748 1.00 0.00 C ATOM 3 C GLY A 1 -1.546 -27.649 15.050 1.00 0.00 C ATOM 4 O GLY A 1 -1.082 -26.670 15.633 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.357 -29.449 15.481 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.204 -27.909 14.782 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.457 -29.250 14.055 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.807 -28.141 16.708 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.036 -29.524 15.958 1.00 0.00 H new ATOM 8 N SER A 2 -1.231 -27.962 13.797 1.00 0.00 N ATOM 9 CA SER A 2 -0.296 -27.156 13.020 1.00 0.00 C ATOM 10 C SER A 2 -0.830 -25.739 12.829 1.00 0.00 C ATOM 11 O SER A 2 -1.998 -25.544 12.496 1.00 0.00 O ATOM 12 CB SER A 2 -0.040 -27.804 11.658 1.00 0.00 C ATOM 13 OG SER A 2 -1.182 -27.707 10.824 1.00 0.00 O ATOM 0 H SER A 2 -1.609 -28.767 13.298 1.00 0.00 H new ATOM 0 HA SER A 2 0.643 -27.102 13.571 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.809 -27.320 11.175 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.226 -28.852 11.795 1.00 0.00 H new ATOM 0 HG SER A 2 -1.750 -26.970 11.131 1.00 0.00 H new ATOM 19 N SER A 3 0.036 -24.754 13.044 1.00 0.00 N ATOM 20 CA SER A 3 -0.347 -23.354 12.900 1.00 0.00 C ATOM 21 C SER A 3 0.705 -22.581 12.111 1.00 0.00 C ATOM 22 O SER A 3 1.816 -22.357 12.590 1.00 0.00 O ATOM 23 CB SER A 3 -0.544 -22.713 14.275 1.00 0.00 C ATOM 24 OG SER A 3 -1.277 -21.505 14.174 1.00 0.00 O ATOM 0 H SER A 3 1.008 -24.899 13.319 1.00 0.00 H new ATOM 0 HA SER A 3 -1.288 -23.315 12.351 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.069 -23.407 14.931 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.427 -22.516 14.730 1.00 0.00 H new ATOM 0 HG SER A 3 -1.391 -21.116 15.066 1.00 0.00 H new ATOM 30 N GLY A 4 0.346 -22.175 10.897 1.00 0.00 N ATOM 31 CA GLY A 4 1.269 -21.432 10.060 1.00 0.00 C ATOM 32 C GLY A 4 0.558 -20.503 9.096 1.00 0.00 C ATOM 33 O GLY A 4 0.956 -20.376 7.937 1.00 0.00 O ATOM 0 H GLY A 4 -0.568 -22.348 10.478 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.940 -20.850 10.692 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.887 -22.131 9.497 1.00 0.00 H new ATOM 37 N SER A 5 -0.497 -19.851 9.573 1.00 0.00 N ATOM 38 CA SER A 5 -1.269 -18.933 8.744 1.00 0.00 C ATOM 39 C SER A 5 -0.521 -17.618 8.549 1.00 0.00 C ATOM 40 O SER A 5 -0.426 -16.803 9.466 1.00 0.00 O ATOM 41 CB SER A 5 -2.636 -18.667 9.377 1.00 0.00 C ATOM 42 OG SER A 5 -3.411 -19.852 9.435 1.00 0.00 O ATOM 0 H SER A 5 -0.837 -19.942 10.530 1.00 0.00 H new ATOM 0 HA SER A 5 -1.413 -19.397 7.768 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.503 -18.266 10.382 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.166 -17.910 8.800 1.00 0.00 H new ATOM 0 HG SER A 5 -4.279 -19.655 9.845 1.00 0.00 H new ATOM 48 N SER A 6 0.009 -17.419 7.346 1.00 0.00 N ATOM 49 CA SER A 6 0.753 -16.205 7.030 1.00 0.00 C ATOM 50 C SER A 6 0.267 -15.596 5.719 1.00 0.00 C ATOM 51 O SER A 6 0.726 -15.969 4.640 1.00 0.00 O ATOM 52 CB SER A 6 2.250 -16.507 6.941 1.00 0.00 C ATOM 53 OG SER A 6 3.019 -15.328 7.105 1.00 0.00 O ATOM 0 H SER A 6 -0.063 -18.082 6.575 1.00 0.00 H new ATOM 0 HA SER A 6 0.582 -15.485 7.830 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.524 -17.233 7.707 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.476 -16.961 5.976 1.00 0.00 H new ATOM 0 HG SER A 6 3.972 -15.548 7.046 1.00 0.00 H new ATOM 59 N GLY A 7 -0.668 -14.655 5.821 1.00 0.00 N ATOM 60 CA GLY A 7 -1.202 -14.009 4.636 1.00 0.00 C ATOM 61 C GLY A 7 -2.374 -14.764 4.042 1.00 0.00 C ATOM 62 O GLY A 7 -2.381 -15.080 2.852 1.00 0.00 O ATOM 0 H GLY A 7 -1.065 -14.329 6.702 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.517 -12.996 4.889 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.414 -13.921 3.888 1.00 0.00 H new ATOM 66 N THR A 8 -3.369 -15.057 4.874 1.00 0.00 N ATOM 67 CA THR A 8 -4.551 -15.783 4.425 1.00 0.00 C ATOM 68 C THR A 8 -5.652 -14.824 3.986 1.00 0.00 C ATOM 69 O THR A 8 -6.300 -15.034 2.961 1.00 0.00 O ATOM 70 CB THR A 8 -5.099 -16.703 5.532 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.259 -17.399 5.062 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.453 -15.902 6.776 1.00 0.00 C ATOM 0 H THR A 8 -3.380 -14.803 5.862 1.00 0.00 H new ATOM 0 HA THR A 8 -4.244 -16.392 3.575 1.00 0.00 H new ATOM 0 HB THR A 8 -4.323 -17.423 5.791 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.600 -17.983 5.771 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.838 -16.573 7.544 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.562 -15.397 7.149 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.213 -15.161 6.528 1.00 0.00 H new ATOM 80 N LYS A 9 -5.858 -13.770 4.768 1.00 0.00 N ATOM 81 CA LYS A 9 -6.879 -12.776 4.459 1.00 0.00 C ATOM 82 C LYS A 9 -6.465 -11.923 3.264 1.00 0.00 C ATOM 83 O LYS A 9 -5.318 -11.488 3.169 1.00 0.00 O ATOM 84 CB LYS A 9 -7.132 -11.881 5.675 1.00 0.00 C ATOM 85 CG LYS A 9 -8.308 -10.936 5.499 1.00 0.00 C ATOM 86 CD LYS A 9 -9.632 -11.643 5.735 1.00 0.00 C ATOM 87 CE LYS A 9 -9.877 -11.889 7.216 1.00 0.00 C ATOM 88 NZ LYS A 9 -11.047 -12.782 7.444 1.00 0.00 N ATOM 0 H LYS A 9 -5.331 -13.582 5.621 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.799 -13.303 4.205 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.309 -12.509 6.548 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.235 -11.297 5.879 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.212 -10.101 6.193 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.292 -10.518 4.493 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.444 -11.042 5.326 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.638 -12.593 5.201 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.988 -12.334 7.662 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.043 -10.937 7.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.181 -12.925 8.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.901 -12.346 7.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.878 -13.700 6.985 1.00 0.00 H new ATOM 102 N GLU A 10 -7.407 -11.688 2.356 1.00 0.00 N ATOM 103 CA GLU A 10 -7.138 -10.886 1.168 1.00 0.00 C ATOM 104 C GLU A 10 -8.132 -9.734 1.053 1.00 0.00 C ATOM 105 O GLU A 10 -9.303 -9.939 0.735 1.00 0.00 O ATOM 106 CB GLU A 10 -7.203 -11.758 -0.088 1.00 0.00 C ATOM 107 CG GLU A 10 -8.460 -12.607 -0.174 1.00 0.00 C ATOM 108 CD GLU A 10 -9.593 -11.901 -0.893 1.00 0.00 C ATOM 109 OE1 GLU A 10 -9.313 -10.957 -1.661 1.00 0.00 O ATOM 110 OE2 GLU A 10 -10.761 -12.293 -0.688 1.00 0.00 O ATOM 0 H GLU A 10 -8.362 -12.041 2.420 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.135 -10.470 1.261 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.146 -11.118 -0.968 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.331 -12.411 -0.112 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.230 -13.538 -0.692 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.783 -12.874 0.832 1.00 0.00 H new ATOM 117 N HIS A 11 -7.655 -8.521 1.315 1.00 0.00 N ATOM 118 CA HIS A 11 -8.501 -7.335 1.241 1.00 0.00 C ATOM 119 C HIS A 11 -8.301 -6.607 -0.085 1.00 0.00 C ATOM 120 O HIS A 11 -7.249 -6.697 -0.718 1.00 0.00 O ATOM 121 CB HIS A 11 -8.195 -6.391 2.404 1.00 0.00 C ATOM 122 CG HIS A 11 -8.602 -6.935 3.739 1.00 0.00 C ATOM 123 ND1 HIS A 11 -8.511 -6.208 4.907 1.00 0.00 N ATOM 124 CD2 HIS A 11 -9.106 -8.142 4.087 1.00 0.00 C ATOM 125 CE1 HIS A 11 -8.940 -6.945 5.916 1.00 0.00 C ATOM 126 NE2 HIS A 11 -9.307 -8.123 5.446 1.00 0.00 N ATOM 0 H HIS A 11 -6.688 -8.334 1.580 1.00 0.00 H new ATOM 0 HA HIS A 11 -9.541 -7.656 1.307 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.126 -6.179 2.418 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -8.706 -5.443 2.236 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -9.312 -8.967 3.421 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -8.983 -6.636 6.950 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -9.679 -8.893 6.001 1.00 0.00 H new ATOM 134 N PRO A 12 -9.335 -5.870 -0.518 1.00 0.00 N ATOM 135 CA PRO A 12 -9.298 -5.113 -1.773 1.00 0.00 C ATOM 136 C PRO A 12 -8.350 -3.921 -1.702 1.00 0.00 C ATOM 137 O PRO A 12 -8.127 -3.232 -2.699 1.00 0.00 O ATOM 138 CB PRO A 12 -10.743 -4.639 -1.944 1.00 0.00 C ATOM 139 CG PRO A 12 -11.296 -4.601 -0.561 1.00 0.00 C ATOM 140 CD PRO A 12 -10.620 -5.718 0.185 1.00 0.00 C ATOM 0 HA PRO A 12 -8.933 -5.717 -2.604 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.784 -3.656 -2.414 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.310 -5.320 -2.579 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.098 -3.639 -0.088 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.378 -4.735 -0.569 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.476 -5.469 1.236 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.207 -6.636 0.152 1.00 0.00 H new ATOM 148 N PHE A 13 -7.794 -3.682 -0.519 1.00 0.00 N ATOM 149 CA PHE A 13 -6.870 -2.571 -0.319 1.00 0.00 C ATOM 150 C PHE A 13 -5.612 -3.035 0.408 1.00 0.00 C ATOM 151 O PHE A 13 -5.680 -3.556 1.521 1.00 0.00 O ATOM 152 CB PHE A 13 -7.548 -1.453 0.474 1.00 0.00 C ATOM 153 CG PHE A 13 -8.874 -1.033 -0.094 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.939 -0.134 -1.146 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.056 -1.539 0.424 1.00 0.00 C ATOM 156 CE1 PHE A 13 -10.158 0.253 -1.670 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.278 -1.155 -0.096 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.328 -0.259 -1.145 1.00 0.00 C ATOM 0 H PHE A 13 -7.967 -4.242 0.316 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.582 -2.189 -1.298 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.691 -1.784 1.503 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.885 -0.588 0.506 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.027 0.269 -1.561 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.022 -2.242 1.244 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.195 0.955 -2.490 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.192 -1.555 0.318 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.281 0.041 -1.555 1.00 0.00 H new ATOM 168 N LYS A 14 -4.462 -2.843 -0.230 1.00 0.00 N ATOM 169 CA LYS A 14 -3.187 -3.240 0.354 1.00 0.00 C ATOM 170 C LYS A 14 -2.158 -2.121 0.226 1.00 0.00 C ATOM 171 O LYS A 14 -1.929 -1.596 -0.864 1.00 0.00 O ATOM 172 CB LYS A 14 -2.664 -4.508 -0.324 1.00 0.00 C ATOM 173 CG LYS A 14 -1.511 -5.163 0.416 1.00 0.00 C ATOM 174 CD LYS A 14 -0.578 -5.891 -0.537 1.00 0.00 C ATOM 175 CE LYS A 14 0.471 -4.953 -1.114 1.00 0.00 C ATOM 176 NZ LYS A 14 -0.044 -4.204 -2.293 1.00 0.00 N ATOM 0 H LYS A 14 -4.387 -2.414 -1.153 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.349 -3.442 1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.480 -5.225 -0.414 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.342 -4.262 -1.336 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.952 -4.405 0.965 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.902 -5.866 1.152 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.086 -6.710 -0.012 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.157 -6.334 -1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.789 -4.248 -0.346 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.351 -5.527 -1.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.749 -3.950 -2.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.718 -4.799 -2.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.523 -3.338 -1.972 1.00 0.00 H new ATOM 190 N CYS A 15 -1.539 -1.761 1.346 1.00 0.00 N ATOM 191 CA CYS A 15 -0.533 -0.705 1.359 1.00 0.00 C ATOM 192 C CYS A 15 0.719 -1.138 0.602 1.00 0.00 C ATOM 193 O CYS A 15 1.406 -2.076 1.004 1.00 0.00 O ATOM 194 CB CYS A 15 -0.171 -0.335 2.798 1.00 0.00 C ATOM 195 SG CYS A 15 0.984 1.066 2.937 1.00 0.00 S ATOM 0 H CYS A 15 -1.717 -2.185 2.256 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.953 0.169 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.085 -0.094 3.341 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.269 -1.205 3.286 1.00 0.00 H new ATOM 200 N ASN A 16 1.010 -0.447 -0.495 1.00 0.00 N ATOM 201 CA ASN A 16 2.179 -0.759 -1.308 1.00 0.00 C ATOM 202 C ASN A 16 3.453 -0.232 -0.655 1.00 0.00 C ATOM 203 O ASN A 16 4.561 -0.579 -1.063 1.00 0.00 O ATOM 204 CB ASN A 16 2.027 -0.163 -2.709 1.00 0.00 C ATOM 205 CG ASN A 16 2.980 -0.786 -3.710 1.00 0.00 C ATOM 206 OD1 ASN A 16 3.963 -0.166 -4.117 1.00 0.00 O ATOM 207 ND2 ASN A 16 2.694 -2.019 -4.111 1.00 0.00 N ATOM 0 H ASN A 16 0.452 0.333 -0.841 1.00 0.00 H new ATOM 0 HA ASN A 16 2.255 -1.843 -1.388 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.002 -0.304 -3.051 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.203 0.912 -2.664 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.300 -2.490 -4.783 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.869 -2.495 -3.747 1.00 0.00 H new ATOM 214 N GLU A 17 3.286 0.608 0.362 1.00 0.00 N ATOM 215 CA GLU A 17 4.422 1.183 1.072 1.00 0.00 C ATOM 216 C GLU A 17 5.067 0.152 1.993 1.00 0.00 C ATOM 217 O GLU A 17 6.292 0.077 2.100 1.00 0.00 O ATOM 218 CB GLU A 17 3.981 2.403 1.884 1.00 0.00 C ATOM 219 CG GLU A 17 3.157 3.400 1.086 1.00 0.00 C ATOM 220 CD GLU A 17 3.062 4.753 1.764 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.073 5.486 1.769 1.00 0.00 O ATOM 222 OE2 GLU A 17 1.977 5.079 2.289 1.00 0.00 O ATOM 0 H GLU A 17 2.375 0.905 0.712 1.00 0.00 H new ATOM 0 HA GLU A 17 5.159 1.495 0.332 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.398 2.067 2.742 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.865 2.906 2.277 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.600 3.523 0.098 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.154 3.001 0.938 1.00 0.00 H new ATOM 229 N CYS A 18 4.234 -0.642 2.658 1.00 0.00 N ATOM 230 CA CYS A 18 4.721 -1.669 3.571 1.00 0.00 C ATOM 231 C CYS A 18 4.159 -3.038 3.199 1.00 0.00 C ATOM 232 O CYS A 18 4.866 -4.044 3.241 1.00 0.00 O ATOM 233 CB CYS A 18 4.339 -1.322 5.011 1.00 0.00 C ATOM 234 SG CYS A 18 2.545 -1.165 5.287 1.00 0.00 S ATOM 0 H CYS A 18 3.218 -0.594 2.581 1.00 0.00 H new ATOM 0 HA CYS A 18 5.807 -1.708 3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.732 -2.092 5.675 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.822 -0.385 5.288 1.00 0.00 H new ATOM 239 N GLY A 19 2.880 -3.068 2.834 1.00 0.00 N ATOM 240 CA GLY A 19 2.245 -4.317 2.460 1.00 0.00 C ATOM 241 C GLY A 19 1.033 -4.630 3.316 1.00 0.00 C ATOM 242 O GLY A 19 0.500 -5.739 3.269 1.00 0.00 O ATOM 0 H GLY A 19 2.273 -2.249 2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.944 -4.269 1.413 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.967 -5.129 2.547 1.00 0.00 H new ATOM 246 N LYS A 20 0.596 -3.651 4.101 1.00 0.00 N ATOM 247 CA LYS A 20 -0.560 -3.826 4.971 1.00 0.00 C ATOM 248 C LYS A 20 -1.832 -4.030 4.153 1.00 0.00 C ATOM 249 O LYS A 20 -1.831 -3.865 2.933 1.00 0.00 O ATOM 250 CB LYS A 20 -0.721 -2.613 5.890 1.00 0.00 C ATOM 251 CG LYS A 20 0.024 -2.744 7.207 1.00 0.00 C ATOM 252 CD LYS A 20 -0.675 -1.984 8.321 1.00 0.00 C ATOM 253 CE LYS A 20 -0.208 -2.450 9.692 1.00 0.00 C ATOM 254 NZ LYS A 20 -1.081 -1.932 10.781 1.00 0.00 N ATOM 0 H LYS A 20 1.026 -2.727 4.152 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.394 -4.715 5.579 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.367 -1.724 5.369 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.781 -2.461 6.095 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.104 -3.797 7.478 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.040 -2.367 7.090 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.481 -0.917 8.213 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.753 -2.122 8.236 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.199 -3.540 9.721 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.817 -2.118 9.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.730 -2.272 11.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.070 -0.892 10.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.054 -2.270 10.636 1.00 0.00 H new ATOM 268 N THR A 21 -2.916 -4.388 4.833 1.00 0.00 N ATOM 269 CA THR A 21 -4.194 -4.614 4.169 1.00 0.00 C ATOM 270 C THR A 21 -5.349 -4.060 4.996 1.00 0.00 C ATOM 271 O THR A 21 -5.350 -4.158 6.223 1.00 0.00 O ATOM 272 CB THR A 21 -4.436 -6.113 3.911 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.610 -6.803 5.154 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.273 -6.725 3.144 1.00 0.00 C ATOM 0 H THR A 21 -2.935 -4.528 5.843 1.00 0.00 H new ATOM 0 HA THR A 21 -4.150 -4.091 3.214 1.00 0.00 H new ATOM 0 HB THR A 21 -5.340 -6.214 3.311 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.765 -7.755 4.981 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.467 -7.784 2.974 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.162 -6.218 2.186 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.356 -6.612 3.723 1.00 0.00 H new ATOM 282 N PHE A 22 -6.331 -3.477 4.317 1.00 0.00 N ATOM 283 CA PHE A 22 -7.492 -2.907 4.989 1.00 0.00 C ATOM 284 C PHE A 22 -8.771 -3.199 4.209 1.00 0.00 C ATOM 285 O PHE A 22 -8.826 -3.012 2.994 1.00 0.00 O ATOM 286 CB PHE A 22 -7.319 -1.396 5.158 1.00 0.00 C ATOM 287 CG PHE A 22 -5.957 -1.000 5.655 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.848 -1.103 4.830 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.787 -0.526 6.945 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.594 -0.741 5.285 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.535 -0.161 7.405 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.438 -0.268 6.573 1.00 0.00 C ATOM 0 H PHE A 22 -6.346 -3.387 3.301 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.574 -3.369 5.973 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.504 -0.908 4.201 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.072 -1.028 5.854 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.965 -1.470 3.821 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.642 -0.440 7.599 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.737 -0.828 4.634 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.415 0.207 8.413 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.459 0.018 6.929 1.00 0.00 H new ATOM 302 N SER A 23 -9.796 -3.660 4.918 1.00 0.00 N ATOM 303 CA SER A 23 -11.073 -3.983 4.292 1.00 0.00 C ATOM 304 C SER A 23 -11.598 -2.799 3.486 1.00 0.00 C ATOM 305 O SER A 23 -12.021 -2.953 2.340 1.00 0.00 O ATOM 306 CB SER A 23 -12.098 -4.386 5.355 1.00 0.00 C ATOM 307 OG SER A 23 -13.176 -5.103 4.778 1.00 0.00 O ATOM 0 H SER A 23 -9.768 -3.818 5.925 1.00 0.00 H new ATOM 0 HA SER A 23 -10.915 -4.821 3.613 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.615 -4.999 6.116 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.476 -3.495 5.856 1.00 0.00 H new ATOM 0 HG SER A 23 -13.816 -5.350 5.478 1.00 0.00 H new ATOM 313 N HIS A 24 -11.568 -1.618 4.094 1.00 0.00 N ATOM 314 CA HIS A 24 -12.040 -0.406 3.433 1.00 0.00 C ATOM 315 C HIS A 24 -10.867 0.448 2.961 1.00 0.00 C ATOM 316 O HIS A 24 -9.741 0.288 3.432 1.00 0.00 O ATOM 317 CB HIS A 24 -12.927 0.404 4.379 1.00 0.00 C ATOM 318 CG HIS A 24 -14.377 0.039 4.300 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.154 -0.201 5.414 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.192 -0.126 3.232 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.384 -0.499 5.034 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.433 -0.460 3.715 1.00 0.00 N ATOM 0 H HIS A 24 -11.222 -1.474 5.043 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.625 -0.702 2.562 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.580 0.260 5.402 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.815 1.464 4.151 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -14.917 -0.016 2.193 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -17.209 -0.734 5.690 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.259 -0.648 3.147 1.00 0.00 H new ATOM 330 N SER A 25 -11.138 1.354 2.027 1.00 0.00 N ATOM 331 CA SER A 25 -10.104 2.230 1.488 1.00 0.00 C ATOM 332 C SER A 25 -9.712 3.297 2.505 1.00 0.00 C ATOM 333 O SER A 25 -8.538 3.446 2.844 1.00 0.00 O ATOM 334 CB SER A 25 -10.590 2.892 0.197 1.00 0.00 C ATOM 335 OG SER A 25 -9.547 3.625 -0.423 1.00 0.00 O ATOM 0 H SER A 25 -12.065 1.501 1.628 1.00 0.00 H new ATOM 0 HA SER A 25 -9.226 1.623 1.268 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.961 2.130 -0.489 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.425 3.557 0.417 1.00 0.00 H new ATOM 0 HG SER A 25 -9.882 4.037 -1.247 1.00 0.00 H new ATOM 341 N ALA A 26 -10.704 4.038 2.988 1.00 0.00 N ATOM 342 CA ALA A 26 -10.464 5.091 3.967 1.00 0.00 C ATOM 343 C ALA A 26 -9.329 4.713 4.913 1.00 0.00 C ATOM 344 O ALA A 26 -8.482 5.543 5.245 1.00 0.00 O ATOM 345 CB ALA A 26 -11.735 5.379 4.753 1.00 0.00 C ATOM 0 H ALA A 26 -11.681 3.928 2.717 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.169 5.993 3.430 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.542 6.167 5.481 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.521 5.701 4.069 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.054 4.476 5.273 1.00 0.00 H new ATOM 351 N HIS A 27 -9.318 3.456 5.344 1.00 0.00 N ATOM 352 CA HIS A 27 -8.286 2.968 6.252 1.00 0.00 C ATOM 353 C HIS A 27 -6.911 3.026 5.593 1.00 0.00 C ATOM 354 O HIS A 27 -5.962 3.570 6.160 1.00 0.00 O ATOM 355 CB HIS A 27 -8.595 1.535 6.687 1.00 0.00 C ATOM 356 CG HIS A 27 -9.923 1.388 7.364 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.898 0.517 6.927 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.435 2.008 8.453 1.00 0.00 C ATOM 359 CE1 HIS A 27 -11.953 0.607 7.718 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.697 1.505 8.652 1.00 0.00 N ATOM 0 H HIS A 27 -10.012 2.757 5.079 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.276 3.613 7.131 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.568 0.885 5.813 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.812 1.192 7.363 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.943 2.759 9.053 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.868 0.043 7.618 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.334 1.780 9.400 1.00 0.00 H new ATOM 368 N LEU A 28 -6.810 2.463 4.395 1.00 0.00 N ATOM 369 CA LEU A 28 -5.551 2.450 3.658 1.00 0.00 C ATOM 370 C LEU A 28 -5.031 3.868 3.444 1.00 0.00 C ATOM 371 O LEU A 28 -3.937 4.213 3.889 1.00 0.00 O ATOM 372 CB LEU A 28 -5.733 1.752 2.310 1.00 0.00 C ATOM 373 CG LEU A 28 -4.593 1.925 1.305 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.289 1.396 1.881 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.924 1.222 -0.003 1.00 0.00 C ATOM 0 H LEU A 28 -7.585 2.009 3.912 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.819 1.899 4.248 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.872 0.686 2.491 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.652 2.120 1.854 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.472 2.989 1.102 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.489 1.527 1.152 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.044 1.944 2.791 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.397 0.337 2.114 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.102 1.356 -0.706 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.073 0.158 0.183 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.835 1.648 -0.425 1.00 0.00 H new ATOM 387 N SER A 29 -5.825 4.687 2.761 1.00 0.00 N ATOM 388 CA SER A 29 -5.444 6.067 2.486 1.00 0.00 C ATOM 389 C SER A 29 -4.939 6.754 3.751 1.00 0.00 C ATOM 390 O SER A 29 -3.962 7.502 3.718 1.00 0.00 O ATOM 391 CB SER A 29 -6.633 6.841 1.911 1.00 0.00 C ATOM 392 OG SER A 29 -7.621 7.067 2.901 1.00 0.00 O ATOM 0 H SER A 29 -6.736 4.418 2.388 1.00 0.00 H new ATOM 0 HA SER A 29 -4.637 6.056 1.753 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.290 7.795 1.510 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.067 6.284 1.081 1.00 0.00 H new ATOM 0 HG SER A 29 -7.721 6.263 3.453 1.00 0.00 H new ATOM 398 N LYS A 30 -5.614 6.495 4.866 1.00 0.00 N ATOM 399 CA LYS A 30 -5.235 7.085 6.145 1.00 0.00 C ATOM 400 C LYS A 30 -3.914 6.507 6.641 1.00 0.00 C ATOM 401 O LYS A 30 -3.029 7.242 7.081 1.00 0.00 O ATOM 402 CB LYS A 30 -6.331 6.847 7.185 1.00 0.00 C ATOM 403 CG LYS A 30 -6.260 7.792 8.371 1.00 0.00 C ATOM 404 CD LYS A 30 -7.526 7.731 9.210 1.00 0.00 C ATOM 405 CE LYS A 30 -7.444 6.637 10.264 1.00 0.00 C ATOM 406 NZ LYS A 30 -6.799 7.121 11.516 1.00 0.00 N ATOM 0 H LYS A 30 -6.427 5.880 4.910 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.109 8.158 5.998 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.304 6.952 6.705 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.262 5.820 7.545 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.400 7.537 8.990 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.106 8.811 8.016 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.689 8.693 9.695 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.384 7.551 8.563 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.447 6.273 10.489 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.880 5.792 9.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.762 6.347 12.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.833 7.444 11.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.351 7.910 11.908 1.00 0.00 H new ATOM 420 N HIS A 31 -3.786 5.186 6.567 1.00 0.00 N ATOM 421 CA HIS A 31 -2.571 4.509 7.007 1.00 0.00 C ATOM 422 C HIS A 31 -1.383 4.902 6.134 1.00 0.00 C ATOM 423 O HIS A 31 -0.232 4.647 6.486 1.00 0.00 O ATOM 424 CB HIS A 31 -2.766 2.993 6.971 1.00 0.00 C ATOM 425 CG HIS A 31 -1.484 2.228 6.843 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.734 1.829 7.929 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.822 1.787 5.748 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.335 1.177 7.508 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.305 1.138 6.188 1.00 0.00 N ATOM 0 H HIS A 31 -4.509 4.563 6.206 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.363 4.817 8.032 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.278 2.679 7.881 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.417 2.738 6.135 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.968 2.009 8.905 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.124 1.921 4.720 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.102 0.749 8.136 1.00 0.00 H new ATOM 437 N GLN A 32 -1.672 5.524 4.995 1.00 0.00 N ATOM 438 CA GLN A 32 -0.627 5.950 4.072 1.00 0.00 C ATOM 439 C GLN A 32 0.018 7.249 4.543 1.00 0.00 C ATOM 440 O GLN A 32 1.212 7.471 4.339 1.00 0.00 O ATOM 441 CB GLN A 32 -1.203 6.133 2.666 1.00 0.00 C ATOM 442 CG GLN A 32 -1.472 4.823 1.944 1.00 0.00 C ATOM 443 CD GLN A 32 -1.379 4.957 0.437 1.00 0.00 C ATOM 444 OE1 GLN A 32 -1.820 5.953 -0.138 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.802 3.953 -0.213 1.00 0.00 N ATOM 0 H GLN A 32 -2.620 5.744 4.690 1.00 0.00 H new ATOM 0 HA GLN A 32 0.138 5.174 4.045 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.132 6.698 2.734 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.510 6.729 2.073 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.758 4.073 2.283 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.465 4.462 2.212 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.450 3.146 0.303 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.710 3.988 -1.228 1.00 0.00 H new ATOM 454 N LEU A 33 -0.779 8.105 5.173 1.00 0.00 N ATOM 455 CA LEU A 33 -0.285 9.383 5.673 1.00 0.00 C ATOM 456 C LEU A 33 0.815 9.175 6.709 1.00 0.00 C ATOM 457 O LEU A 33 1.588 10.088 7.000 1.00 0.00 O ATOM 458 CB LEU A 33 -1.431 10.190 6.286 1.00 0.00 C ATOM 459 CG LEU A 33 -2.630 10.454 5.373 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.882 10.711 6.197 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.347 11.629 4.448 1.00 0.00 C ATOM 0 H LEU A 33 -1.770 7.937 5.350 1.00 0.00 H new ATOM 0 HA LEU A 33 0.133 9.936 4.832 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.784 9.665 7.174 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.035 11.149 6.619 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.799 9.568 4.761 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.724 10.897 5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.095 9.840 6.817 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.725 11.581 6.835 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.210 11.803 3.806 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.152 12.521 5.043 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.476 11.406 3.832 1.00 0.00 H new ATOM 473 N ILE A 34 0.881 7.967 7.259 1.00 0.00 N ATOM 474 CA ILE A 34 1.889 7.638 8.260 1.00 0.00 C ATOM 475 C ILE A 34 3.258 7.443 7.617 1.00 0.00 C ATOM 476 O ILE A 34 4.289 7.721 8.230 1.00 0.00 O ATOM 477 CB ILE A 34 1.514 6.364 9.039 1.00 0.00 C ATOM 478 CG1 ILE A 34 1.980 5.120 8.281 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.013 6.313 9.279 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.331 3.841 8.761 1.00 0.00 C ATOM 0 H ILE A 34 0.249 7.200 7.029 1.00 0.00 H new ATOM 0 HA ILE A 34 1.932 8.478 8.953 1.00 0.00 H new ATOM 0 HB ILE A 34 2.017 6.386 10.006 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.767 5.250 7.220 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.062 5.028 8.380 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.237 5.407 9.831 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.293 7.185 9.857 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.509 6.310 8.322 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.709 3.001 8.179 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.565 3.687 9.814 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.250 3.912 8.636 1.00 0.00 H new ATOM 492 N HIS A 35 3.260 6.964 6.376 1.00 0.00 N ATOM 493 CA HIS A 35 4.503 6.734 5.648 1.00 0.00 C ATOM 494 C HIS A 35 5.126 8.054 5.204 1.00 0.00 C ATOM 495 O HIS A 35 6.347 8.174 5.109 1.00 0.00 O ATOM 496 CB HIS A 35 4.249 5.842 4.433 1.00 0.00 C ATOM 497 CG HIS A 35 4.132 4.388 4.770 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.169 3.654 5.307 1.00 0.00 N ATOM 499 CD2 HIS A 35 3.092 3.530 4.646 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.772 2.409 5.497 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.515 2.307 5.104 1.00 0.00 N ATOM 0 H HIS A 35 2.416 6.728 5.855 1.00 0.00 H new ATOM 0 HA HIS A 35 5.200 6.232 6.319 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.333 6.167 3.940 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.061 5.976 3.718 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.098 4.016 5.524 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.111 3.764 4.259 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.373 1.610 5.905 1.00 0.00 H new ATOM 509 N ALA A 36 4.278 9.041 4.934 1.00 0.00 N ATOM 510 CA ALA A 36 4.745 10.352 4.502 1.00 0.00 C ATOM 511 C ALA A 36 4.982 11.272 5.695 1.00 0.00 C ATOM 512 O ALA A 36 4.418 11.068 6.770 1.00 0.00 O ATOM 513 CB ALA A 36 3.745 10.979 3.541 1.00 0.00 C ATOM 0 H ALA A 36 3.264 8.957 5.007 1.00 0.00 H new ATOM 0 HA ALA A 36 5.695 10.218 3.985 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.107 11.958 3.227 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.628 10.338 2.667 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.782 11.091 4.040 1.00 0.00 H new ATOM 519 N GLY A 37 5.822 12.284 5.499 1.00 0.00 N ATOM 520 CA GLY A 37 6.119 13.219 6.569 1.00 0.00 C ATOM 521 C GLY A 37 5.365 14.525 6.423 1.00 0.00 C ATOM 522 O GLY A 37 5.867 15.476 5.825 1.00 0.00 O ATOM 0 H GLY A 37 6.302 12.473 4.619 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.867 12.763 7.526 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.190 13.421 6.584 1.00 0.00 H new ATOM 526 N GLU A 38 4.155 14.572 6.972 1.00 0.00 N ATOM 527 CA GLU A 38 3.329 15.772 6.897 1.00 0.00 C ATOM 528 C GLU A 38 4.187 17.030 7.003 1.00 0.00 C ATOM 529 O GLU A 38 4.141 17.899 6.134 1.00 0.00 O ATOM 530 CB GLU A 38 2.277 15.764 8.008 1.00 0.00 C ATOM 531 CG GLU A 38 1.167 14.750 7.787 1.00 0.00 C ATOM 532 CD GLU A 38 0.178 14.709 8.936 1.00 0.00 C ATOM 533 OE1 GLU A 38 0.003 15.749 9.605 1.00 0.00 O ATOM 534 OE2 GLU A 38 -0.421 13.638 9.166 1.00 0.00 O ATOM 0 H GLU A 38 3.725 13.794 7.473 1.00 0.00 H new ATOM 0 HA GLU A 38 2.826 15.776 5.930 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.766 15.553 8.959 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.838 16.759 8.089 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.638 14.991 6.865 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.605 13.761 7.654 1.00 0.00 H new ATOM 541 N ASN A 39 4.967 17.118 8.075 1.00 0.00 N ATOM 542 CA ASN A 39 5.834 18.270 8.296 1.00 0.00 C ATOM 543 C ASN A 39 7.228 17.826 8.729 1.00 0.00 C ATOM 544 O ASN A 39 7.393 16.892 9.515 1.00 0.00 O ATOM 545 CB ASN A 39 5.230 19.194 9.355 1.00 0.00 C ATOM 546 CG ASN A 39 5.776 20.606 9.270 1.00 0.00 C ATOM 547 OD1 ASN A 39 5.473 21.346 8.334 1.00 0.00 O ATOM 548 ND2 ASN A 39 6.587 20.987 10.250 1.00 0.00 N ATOM 0 H ASN A 39 5.017 16.406 8.804 1.00 0.00 H new ATOM 0 HA ASN A 39 5.920 18.814 7.355 1.00 0.00 H new ATOM 0 HB2 ASN A 39 4.147 19.219 9.236 1.00 0.00 H new ATOM 0 HB3 ASN A 39 5.433 18.788 10.346 1.00 0.00 H new ATOM 0 HD21 ASN A 39 6.986 21.926 10.246 1.00 0.00 H new ATOM 0 HD22 ASN A 39 6.811 20.341 11.007 1.00 0.00 H new ATOM 555 N PRO A 40 8.256 18.510 8.206 1.00 0.00 N ATOM 556 CA PRO A 40 9.654 18.205 8.525 1.00 0.00 C ATOM 557 C PRO A 40 10.015 18.571 9.960 1.00 0.00 C ATOM 558 O PRO A 40 10.408 19.703 10.243 1.00 0.00 O ATOM 559 CB PRO A 40 10.441 19.072 7.539 1.00 0.00 C ATOM 560 CG PRO A 40 9.525 20.202 7.214 1.00 0.00 C ATOM 561 CD PRO A 40 8.133 19.634 7.263 1.00 0.00 C ATOM 0 HA PRO A 40 9.867 17.139 8.441 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.371 19.430 7.981 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.710 18.510 6.644 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.640 21.016 7.930 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.745 20.611 6.228 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.410 20.372 7.610 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.801 19.299 6.280 1.00 0.00 H new ATOM 569 N SER A 41 9.878 17.606 10.864 1.00 0.00 N ATOM 570 CA SER A 41 10.186 17.828 12.272 1.00 0.00 C ATOM 571 C SER A 41 10.970 16.652 12.849 1.00 0.00 C ATOM 572 O SER A 41 10.412 15.586 13.105 1.00 0.00 O ATOM 573 CB SER A 41 8.899 18.038 13.071 1.00 0.00 C ATOM 574 OG SER A 41 8.336 19.311 12.805 1.00 0.00 O ATOM 0 H SER A 41 9.556 16.663 10.646 1.00 0.00 H new ATOM 0 HA SER A 41 10.802 18.724 12.346 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.180 17.259 12.819 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.109 17.945 14.136 1.00 0.00 H new ATOM 0 HG SER A 41 7.513 19.420 13.326 1.00 0.00 H new ATOM 580 N GLY A 42 12.268 16.856 13.051 1.00 0.00 N ATOM 581 CA GLY A 42 13.108 15.805 13.595 1.00 0.00 C ATOM 582 C GLY A 42 14.585 16.113 13.454 1.00 0.00 C ATOM 583 O GLY A 42 14.982 17.244 13.175 1.00 0.00 O ATOM 0 H GLY A 42 12.753 17.730 12.848 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.869 15.662 14.649 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.885 14.867 13.087 1.00 0.00 H new ATOM 587 N PRO A 43 15.428 15.088 13.651 1.00 0.00 N ATOM 588 CA PRO A 43 16.884 15.230 13.550 1.00 0.00 C ATOM 589 C PRO A 43 17.346 15.462 12.115 1.00 0.00 C ATOM 590 O PRO A 43 16.548 15.404 11.179 1.00 0.00 O ATOM 591 CB PRO A 43 17.408 13.889 14.070 1.00 0.00 C ATOM 592 CG PRO A 43 16.297 12.927 13.823 1.00 0.00 C ATOM 593 CD PRO A 43 15.025 13.712 13.987 1.00 0.00 C ATOM 0 HA PRO A 43 17.249 16.092 14.109 1.00 0.00 H new ATOM 0 HB2 PRO A 43 18.316 13.589 13.546 1.00 0.00 H new ATOM 0 HB3 PRO A 43 17.655 13.945 15.130 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.366 12.500 12.822 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.336 12.096 14.527 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.241 13.349 13.323 1.00 0.00 H new ATOM 0 HD3 PRO A 43 14.639 13.643 15.004 1.00 0.00 H new ATOM 601 N SER A 44 18.638 15.724 11.950 1.00 0.00 N ATOM 602 CA SER A 44 19.205 15.969 10.629 1.00 0.00 C ATOM 603 C SER A 44 19.178 14.699 9.783 1.00 0.00 C ATOM 604 O SER A 44 19.539 13.620 10.252 1.00 0.00 O ATOM 605 CB SER A 44 20.641 16.481 10.754 1.00 0.00 C ATOM 606 OG SER A 44 21.531 15.429 11.085 1.00 0.00 O ATOM 0 H SER A 44 19.312 15.772 12.714 1.00 0.00 H new ATOM 0 HA SER A 44 18.598 16.728 10.135 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.950 16.941 9.815 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.689 17.256 11.519 1.00 0.00 H new ATOM 0 HG SER A 44 22.442 15.782 11.157 1.00 0.00 H new ATOM 612 N SER A 45 18.748 14.838 8.533 1.00 0.00 N ATOM 613 CA SER A 45 18.670 13.702 7.621 1.00 0.00 C ATOM 614 C SER A 45 18.480 14.173 6.182 1.00 0.00 C ATOM 615 O SER A 45 17.827 15.183 5.929 1.00 0.00 O ATOM 616 CB SER A 45 17.519 12.777 8.023 1.00 0.00 C ATOM 617 OG SER A 45 17.899 11.923 9.087 1.00 0.00 O ATOM 0 H SER A 45 18.448 15.725 8.129 1.00 0.00 H new ATOM 0 HA SER A 45 19.609 13.151 7.684 1.00 0.00 H new ATOM 0 HB2 SER A 45 16.657 13.373 8.321 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.212 12.179 7.165 1.00 0.00 H new ATOM 0 HG SER A 45 18.515 12.398 9.683 1.00 0.00 H new ATOM 623 N GLY A 46 19.059 13.430 5.243 1.00 0.00 N ATOM 624 CA GLY A 46 18.943 13.787 3.841 1.00 0.00 C ATOM 625 C GLY A 46 17.514 14.088 3.435 1.00 0.00 C ATOM 626 O GLY A 46 17.172 13.908 2.267 1.00 0.00 O ATOM 0 H GLY A 46 19.605 12.589 5.428 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.566 14.658 3.639 1.00 0.00 H new ATOM 0 HA3 GLY A 46 19.327 12.971 3.229 1.00 0.00 H new TER 630 GLY A 46 HETATM 631 ZN ZN A 201 1.953 1.109 5.038 1.00 0.00 ZN