USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 301 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 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 11 HIS : no HD1:sc= -7.03! C(o=-17!,f=-17!) USER MOD Set 1.2: A 23 HIS : no HE2:sc= -9.82! C(o=-17!,f=-24!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 47:sc= 0.573 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 29:sc= 0.473 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0246) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 30 GLN : amide:sc= -0.141 K(o=-0.14,f=-0.67) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.164 K(o=-0.16,f=-2.5!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.854 -13.315 8.145 1.00 0.00 N ATOM 2 CA GLY A 1 14.556 -13.595 6.752 1.00 0.00 C ATOM 3 C GLY A 1 13.189 -14.224 6.567 1.00 0.00 C ATOM 4 O GLY A 1 12.858 -15.210 7.224 1.00 0.00 O ATOM 0 H1 GLY A 1 15.799 -12.886 8.219 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.144 -12.657 8.526 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.833 -14.201 8.689 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.607 -12.669 6.179 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.317 -14.262 6.348 1.00 0.00 H new ATOM 8 N SER A 2 12.393 -13.650 5.670 1.00 0.00 N ATOM 9 CA SER A 2 11.052 -14.157 5.404 1.00 0.00 C ATOM 10 C SER A 2 10.970 -14.774 4.011 1.00 0.00 C ATOM 11 O SER A 2 10.615 -14.103 3.043 1.00 0.00 O ATOM 12 CB SER A 2 10.023 -13.032 5.537 1.00 0.00 C ATOM 13 OG SER A 2 10.342 -11.946 4.684 1.00 0.00 O ATOM 0 H SER A 2 12.653 -12.834 5.116 1.00 0.00 H new ATOM 0 HA SER A 2 10.831 -14.931 6.139 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.031 -13.411 5.292 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.987 -12.688 6.571 1.00 0.00 H new ATOM 0 HG SER A 2 10.559 -12.285 3.790 1.00 0.00 H new ATOM 19 N SER A 3 11.303 -16.058 3.919 1.00 0.00 N ATOM 20 CA SER A 3 11.273 -16.766 2.645 1.00 0.00 C ATOM 21 C SER A 3 9.926 -17.453 2.438 1.00 0.00 C ATOM 22 O SER A 3 9.444 -18.175 3.310 1.00 0.00 O ATOM 23 CB SER A 3 12.399 -17.799 2.584 1.00 0.00 C ATOM 24 OG SER A 3 13.599 -17.217 2.104 1.00 0.00 O ATOM 0 H SER A 3 11.597 -16.629 4.712 1.00 0.00 H new ATOM 0 HA SER A 3 11.416 -16.036 1.848 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.566 -18.219 3.576 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.106 -18.624 1.934 1.00 0.00 H new ATOM 0 HG SER A 3 14.304 -17.897 2.076 1.00 0.00 H new ATOM 30 N GLY A 4 9.323 -17.221 1.276 1.00 0.00 N ATOM 31 CA GLY A 4 8.038 -17.824 0.974 1.00 0.00 C ATOM 32 C GLY A 4 7.282 -17.069 -0.102 1.00 0.00 C ATOM 33 O GLY A 4 7.385 -15.846 -0.201 1.00 0.00 O ATOM 0 H GLY A 4 9.701 -16.626 0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.190 -18.854 0.652 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.435 -17.859 1.881 1.00 0.00 H new ATOM 37 N SER A 5 6.521 -17.799 -0.911 1.00 0.00 N ATOM 38 CA SER A 5 5.749 -17.191 -1.989 1.00 0.00 C ATOM 39 C SER A 5 4.347 -17.787 -2.055 1.00 0.00 C ATOM 40 O SER A 5 4.180 -18.986 -2.278 1.00 0.00 O ATOM 41 CB SER A 5 6.463 -17.386 -3.328 1.00 0.00 C ATOM 42 OG SER A 5 6.566 -18.761 -3.656 1.00 0.00 O ATOM 0 H SER A 5 6.422 -18.812 -0.841 1.00 0.00 H new ATOM 0 HA SER A 5 5.662 -16.124 -1.784 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.919 -16.861 -4.113 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.459 -16.945 -3.280 1.00 0.00 H new ATOM 0 HG SER A 5 5.813 -19.249 -3.262 1.00 0.00 H new ATOM 48 N SER A 6 3.341 -16.940 -1.861 1.00 0.00 N ATOM 49 CA SER A 6 1.952 -17.383 -1.894 1.00 0.00 C ATOM 50 C SER A 6 1.224 -16.798 -3.101 1.00 0.00 C ATOM 51 O SER A 6 0.585 -17.520 -3.865 1.00 0.00 O ATOM 52 CB SER A 6 1.234 -16.977 -0.606 1.00 0.00 C ATOM 53 OG SER A 6 1.939 -17.432 0.536 1.00 0.00 O ATOM 0 H SER A 6 3.462 -15.944 -1.679 1.00 0.00 H new ATOM 0 HA SER A 6 1.945 -18.470 -1.978 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.135 -15.892 -0.568 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.225 -17.390 -0.603 1.00 0.00 H new ATOM 0 HG SER A 6 1.461 -17.158 1.346 1.00 0.00 H new ATOM 59 N GLY A 7 1.328 -15.483 -3.267 1.00 0.00 N ATOM 60 CA GLY A 7 0.675 -14.822 -4.382 1.00 0.00 C ATOM 61 C GLY A 7 1.622 -13.933 -5.163 1.00 0.00 C ATOM 62 O GLY A 7 1.813 -12.766 -4.820 1.00 0.00 O ATOM 0 H GLY A 7 1.853 -14.864 -2.649 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.253 -15.573 -5.049 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.156 -14.224 -4.010 1.00 0.00 H new ATOM 66 N GLU A 8 2.218 -14.485 -6.216 1.00 0.00 N ATOM 67 CA GLU A 8 3.152 -13.734 -7.045 1.00 0.00 C ATOM 68 C GLU A 8 2.530 -12.421 -7.514 1.00 0.00 C ATOM 69 O GLU A 8 3.234 -11.492 -7.907 1.00 0.00 O ATOM 70 CB GLU A 8 3.580 -14.568 -8.255 1.00 0.00 C ATOM 71 CG GLU A 8 4.650 -15.598 -7.935 1.00 0.00 C ATOM 72 CD GLU A 8 4.825 -16.620 -9.042 1.00 0.00 C ATOM 73 OE1 GLU A 8 3.820 -16.953 -9.705 1.00 0.00 O ATOM 74 OE2 GLU A 8 5.965 -17.086 -9.245 1.00 0.00 O ATOM 0 H GLU A 8 2.070 -15.449 -6.514 1.00 0.00 H new ATOM 0 HA GLU A 8 4.030 -13.505 -6.441 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.707 -15.078 -8.662 1.00 0.00 H new ATOM 0 HB3 GLU A 8 3.951 -13.901 -9.033 1.00 0.00 H new ATOM 0 HG2 GLU A 8 5.598 -15.089 -7.762 1.00 0.00 H new ATOM 0 HG3 GLU A 8 4.390 -16.111 -7.009 1.00 0.00 H new ATOM 81 N LYS A 9 1.203 -12.353 -7.469 1.00 0.00 N ATOM 82 CA LYS A 9 0.484 -11.156 -7.888 1.00 0.00 C ATOM 83 C LYS A 9 -0.147 -10.454 -6.690 1.00 0.00 C ATOM 84 O LYS A 9 -1.224 -10.836 -6.230 1.00 0.00 O ATOM 85 CB LYS A 9 -0.598 -11.518 -8.909 1.00 0.00 C ATOM 86 CG LYS A 9 -0.063 -11.719 -10.316 1.00 0.00 C ATOM 87 CD LYS A 9 0.609 -13.073 -10.468 1.00 0.00 C ATOM 88 CE LYS A 9 -0.413 -14.190 -10.610 1.00 0.00 C ATOM 89 NZ LYS A 9 0.151 -15.512 -10.218 1.00 0.00 N ATOM 0 H LYS A 9 0.604 -13.113 -7.146 1.00 0.00 H new ATOM 0 HA LYS A 9 1.199 -10.475 -8.351 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.100 -12.430 -8.586 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.350 -10.729 -8.924 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.880 -11.635 -11.033 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.650 -10.929 -10.551 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.260 -13.061 -11.342 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.242 -13.266 -9.602 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.282 -13.968 -9.991 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.760 -14.235 -11.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.577 -16.247 -10.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.965 -15.736 -10.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.459 -15.477 -9.225 1.00 0.00 H new ATOM 103 N LEU A 10 0.528 -9.426 -6.190 1.00 0.00 N ATOM 104 CA LEU A 10 0.032 -8.668 -5.045 1.00 0.00 C ATOM 105 C LEU A 10 0.251 -7.172 -5.247 1.00 0.00 C ATOM 106 O LEU A 10 1.355 -6.733 -5.567 1.00 0.00 O ATOM 107 CB LEU A 10 0.729 -9.129 -3.764 1.00 0.00 C ATOM 108 CG LEU A 10 0.370 -10.532 -3.272 1.00 0.00 C ATOM 109 CD1 LEU A 10 1.448 -11.063 -2.340 1.00 0.00 C ATOM 110 CD2 LEU A 10 -0.983 -10.522 -2.574 1.00 0.00 C ATOM 0 H LEU A 10 1.420 -9.097 -6.559 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.039 -8.851 -4.955 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.806 -9.087 -3.925 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.497 -8.417 -2.972 1.00 0.00 H new ATOM 0 HG LEU A 10 0.307 -11.194 -4.136 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.175 -12.062 -2.000 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.399 -11.107 -2.871 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.544 -10.401 -1.480 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.223 -11.528 -2.230 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.947 -9.846 -1.720 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.750 -10.185 -3.271 1.00 0.00 H new ATOM 122 N HIS A 11 -0.810 -6.394 -5.054 1.00 0.00 N ATOM 123 CA HIS A 11 -0.733 -4.946 -5.212 1.00 0.00 C ATOM 124 C HIS A 11 0.252 -4.342 -4.216 1.00 0.00 C ATOM 125 O HIS A 11 0.692 -5.011 -3.281 1.00 0.00 O ATOM 126 CB HIS A 11 -2.115 -4.318 -5.025 1.00 0.00 C ATOM 127 CG HIS A 11 -2.982 -4.406 -6.242 1.00 0.00 C ATOM 128 ND1 HIS A 11 -3.054 -3.406 -7.190 1.00 0.00 N ATOM 129 CD2 HIS A 11 -3.817 -5.384 -6.666 1.00 0.00 C ATOM 130 CE1 HIS A 11 -3.896 -3.765 -8.142 1.00 0.00 C ATOM 131 NE2 HIS A 11 -4.373 -4.961 -7.848 1.00 0.00 N ATOM 0 H HIS A 11 -1.731 -6.742 -4.788 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.378 -4.733 -6.221 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.619 -4.810 -4.193 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.995 -3.270 -4.750 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.010 -6.322 -6.167 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.151 -3.180 -9.013 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.045 -5.485 -8.408 1.00 0.00 H new ATOM 139 N GLU A 12 0.594 -3.074 -4.423 1.00 0.00 N ATOM 140 CA GLU A 12 1.529 -2.382 -3.543 1.00 0.00 C ATOM 141 C GLU A 12 1.285 -0.876 -3.568 1.00 0.00 C ATOM 142 O GLU A 12 0.586 -0.362 -4.442 1.00 0.00 O ATOM 143 CB GLU A 12 2.971 -2.683 -3.957 1.00 0.00 C ATOM 144 CG GLU A 12 3.443 -1.873 -5.152 1.00 0.00 C ATOM 145 CD GLU A 12 2.690 -2.215 -6.423 1.00 0.00 C ATOM 146 OE1 GLU A 12 1.622 -1.612 -6.661 1.00 0.00 O ATOM 147 OE2 GLU A 12 3.168 -3.085 -7.180 1.00 0.00 O ATOM 0 H GLU A 12 0.238 -2.506 -5.192 1.00 0.00 H new ATOM 0 HA GLU A 12 1.368 -2.742 -2.527 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.631 -2.487 -3.112 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.059 -3.744 -4.190 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.322 -0.811 -4.937 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.508 -2.048 -5.307 1.00 0.00 H new ATOM 154 N CYS A 13 1.866 -0.173 -2.602 1.00 0.00 N ATOM 155 CA CYS A 13 1.713 1.274 -2.510 1.00 0.00 C ATOM 156 C CYS A 13 2.625 1.982 -3.508 1.00 0.00 C ATOM 157 O CYS A 13 3.446 1.349 -4.171 1.00 0.00 O ATOM 158 CB CYS A 13 2.024 1.752 -1.090 1.00 0.00 C ATOM 159 SG CYS A 13 1.241 3.337 -0.650 1.00 0.00 S ATOM 0 H CYS A 13 2.448 -0.582 -1.871 1.00 0.00 H new ATOM 0 HA CYS A 13 0.679 1.521 -2.751 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.699 0.990 -0.382 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.104 1.850 -0.979 1.00 0.00 H new ATOM 164 N SER A 14 2.474 3.299 -3.608 1.00 0.00 N ATOM 165 CA SER A 14 3.280 4.093 -4.527 1.00 0.00 C ATOM 166 C SER A 14 4.249 4.991 -3.763 1.00 0.00 C ATOM 167 O SER A 14 5.295 5.377 -4.283 1.00 0.00 O ATOM 168 CB SER A 14 2.380 4.943 -5.425 1.00 0.00 C ATOM 169 OG SER A 14 3.104 5.465 -6.526 1.00 0.00 O ATOM 0 H SER A 14 1.801 3.838 -3.064 1.00 0.00 H new ATOM 0 HA SER A 14 3.858 3.409 -5.148 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.548 4.339 -5.787 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.952 5.762 -4.846 1.00 0.00 H new ATOM 0 HG SER A 14 2.506 6.003 -7.085 1.00 0.00 H new ATOM 175 N GLU A 15 3.891 5.319 -2.525 1.00 0.00 N ATOM 176 CA GLU A 15 4.727 6.173 -1.690 1.00 0.00 C ATOM 177 C GLU A 15 5.736 5.342 -0.902 1.00 0.00 C ATOM 178 O GLU A 15 6.929 5.643 -0.888 1.00 0.00 O ATOM 179 CB GLU A 15 3.861 6.990 -0.729 1.00 0.00 C ATOM 180 CG GLU A 15 3.088 8.108 -1.408 1.00 0.00 C ATOM 181 CD GLU A 15 2.154 7.599 -2.488 1.00 0.00 C ATOM 182 OE1 GLU A 15 1.270 6.777 -2.168 1.00 0.00 O ATOM 183 OE2 GLU A 15 2.305 8.023 -3.652 1.00 0.00 O ATOM 0 H GLU A 15 3.029 5.006 -2.079 1.00 0.00 H new ATOM 0 HA GLU A 15 5.273 6.854 -2.343 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.157 6.323 -0.231 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.497 7.418 0.046 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.511 8.652 -0.660 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.791 8.817 -1.845 1.00 0.00 H new ATOM 190 N CYS A 16 5.246 4.295 -0.246 1.00 0.00 N ATOM 191 CA CYS A 16 6.102 3.420 0.546 1.00 0.00 C ATOM 192 C CYS A 16 6.394 2.122 -0.202 1.00 0.00 C ATOM 193 O CYS A 16 7.305 1.377 0.160 1.00 0.00 O ATOM 194 CB CYS A 16 5.444 3.109 1.892 1.00 0.00 C ATOM 195 SG CYS A 16 3.894 2.160 1.759 1.00 0.00 S ATOM 0 H CYS A 16 4.260 4.032 -0.247 1.00 0.00 H new ATOM 0 HA CYS A 16 7.045 3.938 0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.148 2.550 2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.241 4.046 2.410 1.00 0.00 H new ATOM 200 N ARG A 17 5.615 1.859 -1.246 1.00 0.00 N ATOM 201 CA ARG A 17 5.789 0.652 -2.044 1.00 0.00 C ATOM 202 C ARG A 17 5.587 -0.597 -1.192 1.00 0.00 C ATOM 203 O ARG A 17 6.315 -1.581 -1.330 1.00 0.00 O ATOM 204 CB ARG A 17 7.181 0.630 -2.678 1.00 0.00 C ATOM 205 CG ARG A 17 7.424 1.769 -3.655 1.00 0.00 C ATOM 206 CD ARG A 17 6.608 1.595 -4.927 1.00 0.00 C ATOM 207 NE ARG A 17 7.299 0.766 -5.911 1.00 0.00 N ATOM 208 CZ ARG A 17 6.677 0.101 -6.878 1.00 0.00 C ATOM 209 NH1 ARG A 17 5.358 0.167 -6.990 1.00 0.00 N ATOM 210 NH2 ARG A 17 7.375 -0.633 -7.735 1.00 0.00 N ATOM 0 H ARG A 17 4.857 2.466 -1.559 1.00 0.00 H new ATOM 0 HA ARG A 17 5.038 0.658 -2.834 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.931 0.674 -1.888 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.319 -0.318 -3.197 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.166 2.717 -3.182 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.484 1.816 -3.905 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.647 1.142 -4.682 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.398 2.573 -5.360 1.00 0.00 H new ATOM 0 HE ARG A 17 8.315 0.694 -5.852 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.818 0.730 -6.333 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.883 -0.345 -7.734 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.390 -0.687 -7.652 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.896 -1.143 -8.477 1.00 0.00 H new ATOM 224 N LYS A 18 4.595 -0.551 -0.310 1.00 0.00 N ATOM 225 CA LYS A 18 4.295 -1.678 0.565 1.00 0.00 C ATOM 226 C LYS A 18 3.238 -2.585 -0.057 1.00 0.00 C ATOM 227 O LYS A 18 2.251 -2.110 -0.620 1.00 0.00 O ATOM 228 CB LYS A 18 3.814 -1.178 1.929 1.00 0.00 C ATOM 229 CG LYS A 18 3.685 -2.277 2.969 1.00 0.00 C ATOM 230 CD LYS A 18 3.221 -1.727 4.308 1.00 0.00 C ATOM 231 CE LYS A 18 2.511 -2.790 5.132 1.00 0.00 C ATOM 232 NZ LYS A 18 3.408 -3.935 5.451 1.00 0.00 N ATOM 0 H LYS A 18 3.984 0.256 -0.182 1.00 0.00 H new ATOM 0 HA LYS A 18 5.210 -2.255 0.698 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.509 -0.423 2.295 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.847 -0.689 1.807 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.978 -3.029 2.619 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.646 -2.776 3.093 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.079 -1.347 4.863 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.550 -0.884 4.143 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.144 -2.347 6.058 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.640 -3.152 4.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.921 -4.588 6.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.657 -4.436 4.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.274 -3.581 5.905 1.00 0.00 H new ATOM 246 N THR A 19 3.450 -3.893 0.048 1.00 0.00 N ATOM 247 CA THR A 19 2.516 -4.866 -0.504 1.00 0.00 C ATOM 248 C THR A 19 1.355 -5.117 0.452 1.00 0.00 C ATOM 249 O THR A 19 1.491 -4.955 1.665 1.00 0.00 O ATOM 250 CB THR A 19 3.213 -6.204 -0.810 1.00 0.00 C ATOM 251 OG1 THR A 19 3.758 -6.759 0.392 1.00 0.00 O ATOM 252 CG2 THR A 19 4.322 -6.015 -1.834 1.00 0.00 C ATOM 0 H THR A 19 4.261 -4.303 0.511 1.00 0.00 H new ATOM 0 HA THR A 19 2.133 -4.444 -1.433 1.00 0.00 H new ATOM 0 HB THR A 19 2.471 -6.888 -1.222 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.198 -7.611 0.189 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.800 -6.974 -2.034 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.900 -5.620 -2.758 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.062 -5.315 -1.444 1.00 0.00 H new ATOM 260 N PHE A 20 0.215 -5.516 -0.101 1.00 0.00 N ATOM 261 CA PHE A 20 -0.970 -5.790 0.703 1.00 0.00 C ATOM 262 C PHE A 20 -1.697 -7.031 0.195 1.00 0.00 C ATOM 263 O PHE A 20 -1.924 -7.184 -1.005 1.00 0.00 O ATOM 264 CB PHE A 20 -1.916 -4.587 0.683 1.00 0.00 C ATOM 265 CG PHE A 20 -1.331 -3.354 1.309 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.356 -2.622 0.649 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.754 -2.926 2.557 1.00 0.00 C ATOM 268 CE1 PHE A 20 0.184 -1.486 1.222 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.217 -1.791 3.134 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.246 -1.071 2.466 1.00 0.00 C ATOM 0 H PHE A 20 0.087 -5.657 -1.103 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.648 -5.973 1.728 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.189 -4.366 -0.349 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.835 -4.849 1.206 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.015 -2.943 -0.324 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.512 -3.486 3.085 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.942 -0.924 0.697 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.556 -1.467 4.107 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.176 -0.185 2.916 1.00 0.00 H new ATOM 280 N SER A 21 -2.060 -7.917 1.118 1.00 0.00 N ATOM 281 CA SER A 21 -2.757 -9.148 0.764 1.00 0.00 C ATOM 282 C SER A 21 -4.036 -8.844 -0.011 1.00 0.00 C ATOM 283 O SER A 21 -4.303 -9.445 -1.051 1.00 0.00 O ATOM 284 CB SER A 21 -3.089 -9.951 2.023 1.00 0.00 C ATOM 285 OG SER A 21 -1.988 -10.750 2.422 1.00 0.00 O ATOM 0 H SER A 21 -1.883 -7.805 2.116 1.00 0.00 H new ATOM 0 HA SER A 21 -2.099 -9.739 0.128 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.361 -9.271 2.831 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.955 -10.586 1.836 1.00 0.00 H new ATOM 0 HG SER A 21 -2.224 -11.252 3.230 1.00 0.00 H new ATOM 291 N PHE A 22 -4.824 -7.906 0.505 1.00 0.00 N ATOM 292 CA PHE A 22 -6.076 -7.522 -0.136 1.00 0.00 C ATOM 293 C PHE A 22 -5.996 -6.097 -0.676 1.00 0.00 C ATOM 294 O PHE A 22 -5.776 -5.148 0.077 1.00 0.00 O ATOM 295 CB PHE A 22 -7.238 -7.640 0.853 1.00 0.00 C ATOM 296 CG PHE A 22 -7.235 -8.925 1.630 1.00 0.00 C ATOM 297 CD1 PHE A 22 -6.399 -9.087 2.723 1.00 0.00 C ATOM 298 CD2 PHE A 22 -8.067 -9.972 1.268 1.00 0.00 C ATOM 299 CE1 PHE A 22 -6.394 -10.268 3.441 1.00 0.00 C ATOM 300 CE2 PHE A 22 -8.067 -11.155 1.982 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.228 -11.304 3.069 1.00 0.00 C ATOM 0 H PHE A 22 -4.617 -7.398 1.365 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.249 -8.200 -0.972 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.198 -6.803 1.550 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.178 -7.556 0.308 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.743 -8.281 3.017 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.723 -9.862 0.417 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.739 -10.381 4.292 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -8.722 -11.962 1.690 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.224 -12.229 3.627 1.00 0.00 H new ATOM 311 N HIS A 23 -6.176 -5.956 -1.985 1.00 0.00 N ATOM 312 CA HIS A 23 -6.124 -4.647 -2.627 1.00 0.00 C ATOM 313 C HIS A 23 -6.931 -3.622 -1.836 1.00 0.00 C ATOM 314 O HIS A 23 -6.463 -2.513 -1.580 1.00 0.00 O ATOM 315 CB HIS A 23 -6.654 -4.736 -4.059 1.00 0.00 C ATOM 316 CG HIS A 23 -6.414 -3.496 -4.864 1.00 0.00 C ATOM 317 ND1 HIS A 23 -5.850 -3.514 -6.122 1.00 0.00 N ATOM 318 CD2 HIS A 23 -6.667 -2.196 -4.585 1.00 0.00 C ATOM 319 CE1 HIS A 23 -5.765 -2.278 -6.581 1.00 0.00 C ATOM 320 NE2 HIS A 23 -6.255 -1.459 -5.667 1.00 0.00 N ATOM 0 H HIS A 23 -6.359 -6.731 -2.622 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.084 -4.323 -2.652 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.183 -5.582 -4.560 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.725 -4.939 -4.030 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -5.546 -4.350 -6.620 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -7.111 -1.810 -3.679 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.363 -1.987 -7.540 1.00 0.00 H new ATOM 328 N SER A 24 -8.147 -4.000 -1.454 1.00 0.00 N ATOM 329 CA SER A 24 -9.021 -3.112 -0.696 1.00 0.00 C ATOM 330 C SER A 24 -8.236 -2.361 0.375 1.00 0.00 C ATOM 331 O SER A 24 -8.395 -1.152 0.541 1.00 0.00 O ATOM 332 CB SER A 24 -10.155 -3.909 -0.049 1.00 0.00 C ATOM 333 OG SER A 24 -10.858 -3.120 0.896 1.00 0.00 O ATOM 0 H SER A 24 -8.549 -4.915 -1.657 1.00 0.00 H new ATOM 0 HA SER A 24 -9.446 -2.384 -1.387 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.843 -4.259 -0.819 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.748 -4.793 0.442 1.00 0.00 H new ATOM 0 HG SER A 24 -11.579 -3.651 1.294 1.00 0.00 H new ATOM 339 N GLN A 25 -7.389 -3.087 1.097 1.00 0.00 N ATOM 340 CA GLN A 25 -6.580 -2.490 2.153 1.00 0.00 C ATOM 341 C GLN A 25 -5.665 -1.407 1.591 1.00 0.00 C ATOM 342 O GLN A 25 -5.727 -0.249 2.007 1.00 0.00 O ATOM 343 CB GLN A 25 -5.747 -3.564 2.855 1.00 0.00 C ATOM 344 CG GLN A 25 -6.467 -4.230 4.016 1.00 0.00 C ATOM 345 CD GLN A 25 -6.262 -3.498 5.328 1.00 0.00 C ATOM 346 OE1 GLN A 25 -6.181 -2.270 5.361 1.00 0.00 O ATOM 347 NE2 GLN A 25 -6.176 -4.251 6.419 1.00 0.00 N ATOM 0 H GLN A 25 -7.245 -4.089 0.970 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.254 -2.031 2.877 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.465 -4.326 2.128 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.824 -3.115 3.221 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.533 -4.281 3.796 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.113 -5.256 4.118 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.249 -5.266 6.345 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -6.037 -3.814 7.330 1.00 0.00 H new ATOM 356 N LEU A 26 -4.816 -1.790 0.643 1.00 0.00 N ATOM 357 CA LEU A 26 -3.888 -0.851 0.023 1.00 0.00 C ATOM 358 C LEU A 26 -4.523 0.528 -0.122 1.00 0.00 C ATOM 359 O LEU A 26 -4.128 1.479 0.554 1.00 0.00 O ATOM 360 CB LEU A 26 -3.447 -1.369 -1.347 1.00 0.00 C ATOM 361 CG LEU A 26 -2.851 -0.329 -2.297 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.598 0.287 -1.696 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.543 -0.957 -3.649 1.00 0.00 C ATOM 0 H LEU A 26 -4.751 -2.744 0.287 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.015 -0.762 0.669 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.710 -2.158 -1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.308 -1.826 -1.835 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.585 0.463 -2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.188 1.024 -2.386 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.848 0.772 -0.753 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.858 -0.494 -1.518 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.120 -0.203 -4.312 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.827 -1.769 -3.519 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.461 -1.350 -4.085 1.00 0.00 H new ATOM 375 N VAL A 27 -5.510 0.630 -1.006 1.00 0.00 N ATOM 376 CA VAL A 27 -6.203 1.892 -1.237 1.00 0.00 C ATOM 377 C VAL A 27 -6.400 2.657 0.067 1.00 0.00 C ATOM 378 O VAL A 27 -6.140 3.859 0.138 1.00 0.00 O ATOM 379 CB VAL A 27 -7.575 1.666 -1.899 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.194 2.992 -2.311 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.442 0.736 -3.095 1.00 0.00 C ATOM 0 H VAL A 27 -5.848 -0.147 -1.574 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.576 2.479 -1.908 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.236 1.194 -1.172 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.163 2.812 -2.777 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.326 3.621 -1.431 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.538 3.495 -3.021 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.421 0.587 -3.551 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.765 1.178 -3.826 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.045 -0.225 -2.767 1.00 0.00 H new ATOM 391 N ILE A 28 -6.861 1.954 1.096 1.00 0.00 N ATOM 392 CA ILE A 28 -7.091 2.567 2.398 1.00 0.00 C ATOM 393 C ILE A 28 -5.788 3.080 3.002 1.00 0.00 C ATOM 394 O ILE A 28 -5.755 4.145 3.620 1.00 0.00 O ATOM 395 CB ILE A 28 -7.744 1.576 3.379 1.00 0.00 C ATOM 396 CG1 ILE A 28 -9.060 1.048 2.805 1.00 0.00 C ATOM 397 CG2 ILE A 28 -7.977 2.241 4.727 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.547 -0.217 3.476 1.00 0.00 C ATOM 0 H ILE A 28 -7.083 0.959 1.053 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.769 3.406 2.237 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.069 0.733 3.524 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.825 1.819 2.902 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.932 0.858 1.739 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.439 1.528 5.410 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -7.024 2.572 5.139 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.635 3.100 4.600 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.484 -0.534 3.018 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.801 -1.003 3.357 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.707 -0.027 4.537 1.00 0.00 H new ATOM 410 N HIS A 29 -4.716 2.317 2.818 1.00 0.00 N ATOM 411 CA HIS A 29 -3.409 2.695 3.343 1.00 0.00 C ATOM 412 C HIS A 29 -2.905 3.973 2.677 1.00 0.00 C ATOM 413 O HIS A 29 -2.620 4.962 3.351 1.00 0.00 O ATOM 414 CB HIS A 29 -2.402 1.564 3.128 1.00 0.00 C ATOM 415 CG HIS A 29 -0.976 1.997 3.268 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.262 1.871 4.442 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.128 2.556 2.373 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.961 2.335 4.263 1.00 0.00 C ATOM 419 NE2 HIS A 29 1.069 2.757 3.015 1.00 0.00 N ATOM 0 H HIS A 29 -4.726 1.433 2.309 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.514 2.879 4.412 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.603 0.768 3.845 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.549 1.142 2.134 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.623 1.480 5.312 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.352 2.799 1.345 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.741 2.365 5.010 1.00 0.00 H new ATOM 427 N GLN A 30 -2.798 3.942 1.353 1.00 0.00 N ATOM 428 CA GLN A 30 -2.328 5.097 0.598 1.00 0.00 C ATOM 429 C GLN A 30 -2.810 6.396 1.234 1.00 0.00 C ATOM 430 O GLN A 30 -2.133 7.423 1.163 1.00 0.00 O ATOM 431 CB GLN A 30 -2.809 5.016 -0.852 1.00 0.00 C ATOM 432 CG GLN A 30 -2.211 3.854 -1.628 1.00 0.00 C ATOM 433 CD GLN A 30 -2.607 3.864 -3.091 1.00 0.00 C ATOM 434 OE1 GLN A 30 -3.598 4.486 -3.474 1.00 0.00 O ATOM 435 NE2 GLN A 30 -1.832 3.172 -3.919 1.00 0.00 N ATOM 0 H GLN A 30 -3.030 3.130 0.781 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.238 5.089 0.613 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.895 4.927 -0.861 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.561 5.948 -1.361 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.124 3.890 -1.549 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.532 2.916 -1.175 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.020 2.671 -3.558 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.049 3.142 -4.915 1.00 0.00 H new ATOM 444 N ARG A 31 -3.983 6.345 1.857 1.00 0.00 N ATOM 445 CA ARG A 31 -4.556 7.519 2.505 1.00 0.00 C ATOM 446 C ARG A 31 -3.567 8.133 3.491 1.00 0.00 C ATOM 447 O ARG A 31 -3.211 9.306 3.379 1.00 0.00 O ATOM 448 CB ARG A 31 -5.851 7.146 3.229 1.00 0.00 C ATOM 449 CG ARG A 31 -6.915 6.562 2.314 1.00 0.00 C ATOM 450 CD ARG A 31 -8.245 6.406 3.035 1.00 0.00 C ATOM 451 NE ARG A 31 -9.040 7.630 2.987 1.00 0.00 N ATOM 452 CZ ARG A 31 -9.834 7.951 1.971 1.00 0.00 C ATOM 453 NH1 ARG A 31 -9.937 7.143 0.925 1.00 0.00 N ATOM 454 NH2 ARG A 31 -10.526 9.083 2.001 1.00 0.00 N ATOM 0 H ARG A 31 -4.555 5.503 1.927 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.778 8.257 1.734 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.623 6.425 4.014 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.252 8.034 3.718 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.044 7.208 1.446 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.585 5.592 1.943 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.809 5.590 2.583 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.064 6.132 4.074 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.983 8.274 3.776 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.406 6.272 0.899 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.547 7.392 0.146 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.448 9.707 2.804 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.135 9.329 1.221 1.00 0.00 H new ATOM 468 N ILE A 32 -3.128 7.332 4.456 1.00 0.00 N ATOM 469 CA ILE A 32 -2.180 7.797 5.462 1.00 0.00 C ATOM 470 C ILE A 32 -1.203 8.806 4.870 1.00 0.00 C ATOM 471 O ILE A 32 -0.781 9.747 5.544 1.00 0.00 O ATOM 472 CB ILE A 32 -1.386 6.626 6.070 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.318 6.140 5.088 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.324 5.489 6.446 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.445 4.929 5.576 1.00 0.00 C ATOM 0 H ILE A 32 -3.413 6.359 4.563 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.763 8.277 6.248 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.888 6.975 6.975 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.793 5.901 4.136 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.386 6.951 4.898 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.748 4.669 6.874 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.050 5.843 7.178 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.847 5.139 5.556 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.185 4.640 4.830 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.949 5.169 6.512 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.248 4.103 5.738 1.00 0.00 H new ATOM 487 N HIS A 33 -0.846 8.606 3.605 1.00 0.00 N ATOM 488 CA HIS A 33 0.081 9.500 2.921 1.00 0.00 C ATOM 489 C HIS A 33 -0.623 10.783 2.487 1.00 0.00 C ATOM 490 O HIS A 33 -0.209 11.884 2.852 1.00 0.00 O ATOM 491 CB HIS A 33 0.691 8.803 1.705 1.00 0.00 C ATOM 492 CG HIS A 33 1.441 7.553 2.045 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.494 7.525 2.935 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.285 6.280 1.610 1.00 0.00 C ATOM 495 CE1 HIS A 33 2.954 6.290 3.032 1.00 0.00 C ATOM 496 NE2 HIS A 33 2.237 5.515 2.238 1.00 0.00 N ATOM 0 H HIS A 33 -1.185 7.832 3.033 1.00 0.00 H new ATOM 0 HA HIS A 33 0.877 9.761 3.618 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.104 8.560 1.000 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.365 9.495 1.200 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.861 8.332 3.440 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.549 5.931 0.901 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.776 5.969 3.654 1.00 0.00 H new ATOM 504 N THR A 34 -1.687 10.633 1.706 1.00 0.00 N ATOM 505 CA THR A 34 -2.447 11.779 1.221 1.00 0.00 C ATOM 506 C THR A 34 -3.846 11.807 1.826 1.00 0.00 C ATOM 507 O THR A 34 -4.748 11.114 1.360 1.00 0.00 O ATOM 508 CB THR A 34 -2.564 11.766 -0.315 1.00 0.00 C ATOM 509 OG1 THR A 34 -3.293 12.915 -0.761 1.00 0.00 O ATOM 510 CG2 THR A 34 -3.260 10.500 -0.793 1.00 0.00 C ATOM 0 H THR A 34 -2.043 9.729 1.395 1.00 0.00 H new ATOM 0 HA THR A 34 -1.903 12.672 1.529 1.00 0.00 H new ATOM 0 HB THR A 34 -1.558 11.790 -0.735 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.361 12.900 -1.738 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.331 10.513 -1.881 1.00 0.00 H new ATOM 0 HG22 THR A 34 -2.687 9.628 -0.477 1.00 0.00 H new ATOM 0 HG23 THR A 34 -4.261 10.451 -0.364 1.00 0.00 H new ATOM 518 N GLY A 35 -4.018 12.615 2.868 1.00 0.00 N ATOM 519 CA GLY A 35 -5.311 12.719 3.519 1.00 0.00 C ATOM 520 C GLY A 35 -5.199 12.727 5.031 1.00 0.00 C ATOM 521 O GLY A 35 -4.177 12.326 5.586 1.00 0.00 O ATOM 0 H GLY A 35 -3.286 13.199 3.272 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.808 13.631 3.190 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.939 11.884 3.209 1.00 0.00 H new ATOM 525 N GLU A 36 -6.253 13.186 5.699 1.00 0.00 N ATOM 526 CA GLU A 36 -6.267 13.247 7.155 1.00 0.00 C ATOM 527 C GLU A 36 -7.312 12.295 7.730 1.00 0.00 C ATOM 528 O GLU A 36 -8.512 12.561 7.665 1.00 0.00 O ATOM 529 CB GLU A 36 -6.549 14.675 7.626 1.00 0.00 C ATOM 530 CG GLU A 36 -7.707 15.338 6.899 1.00 0.00 C ATOM 531 CD GLU A 36 -7.805 16.823 7.190 1.00 0.00 C ATOM 532 OE1 GLU A 36 -7.385 17.240 8.290 1.00 0.00 O ATOM 533 OE2 GLU A 36 -8.302 17.568 6.320 1.00 0.00 O ATOM 0 H GLU A 36 -7.108 13.521 5.255 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.285 12.941 7.514 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.762 14.661 8.695 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.651 15.278 7.488 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.590 15.189 5.826 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.639 14.852 7.189 1.00 0.00 H new ATOM 540 N ASN A 37 -6.847 11.184 8.291 1.00 0.00 N ATOM 541 CA ASN A 37 -7.741 10.191 8.876 1.00 0.00 C ATOM 542 C ASN A 37 -7.432 9.986 10.356 1.00 0.00 C ATOM 543 O ASN A 37 -6.324 10.242 10.826 1.00 0.00 O ATOM 544 CB ASN A 37 -7.618 8.861 8.129 1.00 0.00 C ATOM 545 CG ASN A 37 -8.370 8.866 6.813 1.00 0.00 C ATOM 546 OD1 ASN A 37 -7.775 8.725 5.744 1.00 0.00 O ATOM 547 ND2 ASN A 37 -9.686 9.028 6.884 1.00 0.00 N ATOM 0 H ASN A 37 -5.857 10.948 8.353 1.00 0.00 H new ATOM 0 HA ASN A 37 -8.763 10.559 8.784 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -6.565 8.648 7.942 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.999 8.057 8.759 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -10.245 9.039 6.031 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -10.138 9.141 7.792 1.00 0.00 H new ATOM 554 N PRO A 38 -8.436 9.513 11.110 1.00 0.00 N ATOM 555 CA PRO A 38 -8.296 9.262 12.547 1.00 0.00 C ATOM 556 C PRO A 38 -7.385 8.076 12.843 1.00 0.00 C ATOM 557 O PRO A 38 -7.107 7.768 14.002 1.00 0.00 O ATOM 558 CB PRO A 38 -9.729 8.960 12.995 1.00 0.00 C ATOM 559 CG PRO A 38 -10.410 8.454 11.771 1.00 0.00 C ATOM 560 CD PRO A 38 -9.784 9.186 10.616 1.00 0.00 C ATOM 0 HA PRO A 38 -7.841 10.106 13.065 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.746 8.218 13.793 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.220 9.854 13.380 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.278 7.377 11.668 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.483 8.641 11.816 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.744 8.565 9.721 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -10.346 10.083 10.357 1.00 0.00 H new ATOM 568 N SER A 39 -6.922 7.414 11.787 1.00 0.00 N ATOM 569 CA SER A 39 -6.044 6.259 11.934 1.00 0.00 C ATOM 570 C SER A 39 -5.006 6.220 10.817 1.00 0.00 C ATOM 571 O SER A 39 -5.324 6.445 9.651 1.00 0.00 O ATOM 572 CB SER A 39 -6.862 4.966 11.931 1.00 0.00 C ATOM 573 OG SER A 39 -6.058 3.853 12.282 1.00 0.00 O ATOM 0 H SER A 39 -7.140 7.658 10.821 1.00 0.00 H new ATOM 0 HA SER A 39 -5.523 6.349 12.887 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.691 5.055 12.633 1.00 0.00 H new ATOM 0 HB3 SER A 39 -7.295 4.808 10.943 1.00 0.00 H new ATOM 0 HG SER A 39 -6.604 3.039 12.275 1.00 0.00 H new ATOM 579 N GLY A 40 -3.760 5.933 11.185 1.00 0.00 N ATOM 580 CA GLY A 40 -2.693 5.870 10.204 1.00 0.00 C ATOM 581 C GLY A 40 -1.450 6.615 10.650 1.00 0.00 C ATOM 582 O GLY A 40 -1.231 7.771 10.289 1.00 0.00 O ATOM 0 H GLY A 40 -3.472 5.743 12.145 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.439 4.827 10.014 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.045 6.289 9.261 1.00 0.00 H new ATOM 586 N PRO A 41 -0.612 5.946 11.456 1.00 0.00 N ATOM 587 CA PRO A 41 0.628 6.533 11.970 1.00 0.00 C ATOM 588 C PRO A 41 1.675 6.725 10.879 1.00 0.00 C ATOM 589 O PRO A 41 2.026 5.782 10.169 1.00 0.00 O ATOM 590 CB PRO A 41 1.109 5.504 12.997 1.00 0.00 C ATOM 591 CG PRO A 41 0.512 4.215 12.548 1.00 0.00 C ATOM 592 CD PRO A 41 -0.811 4.565 11.926 1.00 0.00 C ATOM 0 HA PRO A 41 0.466 7.527 12.386 1.00 0.00 H new ATOM 0 HB2 PRO A 41 2.197 5.449 13.023 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.779 5.764 14.003 1.00 0.00 H new ATOM 0 HG2 PRO A 41 1.161 3.714 11.829 1.00 0.00 H new ATOM 0 HG3 PRO A 41 0.380 3.533 13.388 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.059 3.893 11.105 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.625 4.500 12.648 1.00 0.00 H new ATOM 600 N SER A 42 2.172 7.951 10.750 1.00 0.00 N ATOM 601 CA SER A 42 3.177 8.267 9.742 1.00 0.00 C ATOM 602 C SER A 42 4.331 7.271 9.795 1.00 0.00 C ATOM 603 O SER A 42 4.767 6.754 8.766 1.00 0.00 O ATOM 604 CB SER A 42 3.705 9.688 9.945 1.00 0.00 C ATOM 605 OG SER A 42 2.664 10.642 9.821 1.00 0.00 O ATOM 0 H SER A 42 1.895 8.742 11.331 1.00 0.00 H new ATOM 0 HA SER A 42 2.706 8.199 8.761 1.00 0.00 H new ATOM 0 HB2 SER A 42 4.163 9.772 10.930 1.00 0.00 H new ATOM 0 HB3 SER A 42 4.484 9.898 9.212 1.00 0.00 H new ATOM 0 HG SER A 42 3.027 11.542 9.957 1.00 0.00 H new ATOM 611 N SER A 43 4.822 7.007 11.001 1.00 0.00 N ATOM 612 CA SER A 43 5.928 6.076 11.190 1.00 0.00 C ATOM 613 C SER A 43 5.784 4.867 10.270 1.00 0.00 C ATOM 614 O SER A 43 4.673 4.441 9.956 1.00 0.00 O ATOM 615 CB SER A 43 5.993 5.617 12.648 1.00 0.00 C ATOM 616 OG SER A 43 6.485 6.648 13.486 1.00 0.00 O ATOM 0 H SER A 43 4.471 7.425 11.863 1.00 0.00 H new ATOM 0 HA SER A 43 6.853 6.594 10.938 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.000 5.315 12.982 1.00 0.00 H new ATOM 0 HB3 SER A 43 6.636 4.741 12.728 1.00 0.00 H new ATOM 0 HG SER A 43 6.515 6.330 14.412 1.00 0.00 H new ATOM 622 N GLY A 44 6.917 4.319 9.841 1.00 0.00 N ATOM 623 CA GLY A 44 6.896 3.165 8.962 1.00 0.00 C ATOM 624 C GLY A 44 7.004 3.549 7.499 1.00 0.00 C ATOM 625 O GLY A 44 7.127 4.735 7.199 1.00 0.00 O ATOM 0 H GLY A 44 7.849 4.654 10.087 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.719 2.499 9.222 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.973 2.608 9.121 1.00 0.00 H new TER 629 GLY A 44 HETATM 630 ZN ZN A 201 2.107 3.705 1.536 1.00 0.00 ZN