USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 330 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 8 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 23:sc= 0.501 USER MOD Single : A 3 SER OG : rot 45:sc= 0.396 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 17:sc= 0.114 USER MOD Single : A 11 LYS NZ :NH3+ 155:sc= -0.107 (180deg=-0.545) USER MOD Single : A 13 TYR OH : rot 0:sc= -0.311 USER MOD Single : A 16 LYS NZ :NH3+ 166:sc= -1.16 (180deg=-1.76) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 140:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc=-0.00951 X(o=-0.0095,f=0) USER MOD Single : A 29 ASN : amide:sc= -1.12! X(o=-1.1!,f=-0.86) USER MOD Single : A 30 GLN : amide:sc= -1.14 K(o=-1.1,f=-2.4!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 43:sc= 0.923 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0822 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -25.287 15.450 -0.201 1.00 0.00 N ATOM 2 CA GLY A 1 -24.929 15.151 -1.575 1.00 0.00 C ATOM 3 C GLY A 1 -23.479 15.474 -1.880 1.00 0.00 C ATOM 4 O GLY A 1 -23.182 16.163 -2.857 1.00 0.00 O ATOM 0 H1 GLY A 1 -26.287 15.212 -0.043 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.692 14.890 0.442 1.00 0.00 H new ATOM 0 H3 GLY A 1 -25.139 16.463 -0.016 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.112 14.095 -1.773 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -25.573 15.718 -2.247 1.00 0.00 H new ATOM 8 N SER A 2 -22.575 14.978 -1.042 1.00 0.00 N ATOM 9 CA SER A 2 -21.149 15.223 -1.223 1.00 0.00 C ATOM 10 C SER A 2 -20.323 14.092 -0.618 1.00 0.00 C ATOM 11 O SER A 2 -20.389 13.834 0.583 1.00 0.00 O ATOM 12 CB SER A 2 -20.753 16.556 -0.586 1.00 0.00 C ATOM 13 OG SER A 2 -20.984 16.541 0.812 1.00 0.00 O ATOM 0 H SER A 2 -22.805 14.404 -0.231 1.00 0.00 H new ATOM 0 HA SER A 2 -20.946 15.266 -2.293 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.700 16.758 -0.782 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.323 17.365 -1.043 1.00 0.00 H new ATOM 0 HG SER A 2 -20.998 15.615 1.131 1.00 0.00 H new ATOM 19 N SER A 3 -19.544 13.420 -1.461 1.00 0.00 N ATOM 20 CA SER A 3 -18.707 12.314 -1.011 1.00 0.00 C ATOM 21 C SER A 3 -17.555 12.820 -0.148 1.00 0.00 C ATOM 22 O SER A 3 -16.542 13.293 -0.661 1.00 0.00 O ATOM 23 CB SER A 3 -18.158 11.541 -2.212 1.00 0.00 C ATOM 24 OG SER A 3 -17.538 12.414 -3.140 1.00 0.00 O ATOM 0 H SER A 3 -19.475 13.622 -2.458 1.00 0.00 H new ATOM 0 HA SER A 3 -19.323 11.646 -0.409 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.438 10.797 -1.871 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.968 11.000 -2.702 1.00 0.00 H new ATOM 0 HG SER A 3 -16.965 13.048 -2.660 1.00 0.00 H new ATOM 30 N GLY A 4 -17.719 12.717 1.167 1.00 0.00 N ATOM 31 CA GLY A 4 -16.687 13.168 2.081 1.00 0.00 C ATOM 32 C GLY A 4 -15.965 14.402 1.578 1.00 0.00 C ATOM 33 O GLY A 4 -14.737 14.426 1.507 1.00 0.00 O ATOM 0 H GLY A 4 -18.549 12.329 1.616 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.134 13.383 3.051 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.965 12.366 2.233 1.00 0.00 H new ATOM 37 N SER A 5 -16.731 15.430 1.226 1.00 0.00 N ATOM 38 CA SER A 5 -16.157 16.672 0.721 1.00 0.00 C ATOM 39 C SER A 5 -16.154 17.748 1.802 1.00 0.00 C ATOM 40 O SER A 5 -17.076 18.560 1.889 1.00 0.00 O ATOM 41 CB SER A 5 -16.941 17.162 -0.499 1.00 0.00 C ATOM 42 OG SER A 5 -16.262 18.222 -1.150 1.00 0.00 O ATOM 0 H SER A 5 -17.750 15.427 1.281 1.00 0.00 H new ATOM 0 HA SER A 5 -15.126 16.474 0.427 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.087 16.337 -1.196 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.931 17.496 -0.189 1.00 0.00 H new ATOM 0 HG SER A 5 -16.783 18.516 -1.927 1.00 0.00 H new ATOM 48 N SER A 6 -15.110 17.748 2.625 1.00 0.00 N ATOM 49 CA SER A 6 -14.987 18.721 3.704 1.00 0.00 C ATOM 50 C SER A 6 -13.622 18.615 4.378 1.00 0.00 C ATOM 51 O SER A 6 -13.176 17.525 4.733 1.00 0.00 O ATOM 52 CB SER A 6 -16.096 18.512 4.737 1.00 0.00 C ATOM 53 OG SER A 6 -15.939 17.275 5.410 1.00 0.00 O ATOM 0 H SER A 6 -14.337 17.085 2.565 1.00 0.00 H new ATOM 0 HA SER A 6 -15.084 19.718 3.274 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.082 19.327 5.460 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.067 18.540 4.243 1.00 0.00 H new ATOM 0 HG SER A 6 -15.028 16.941 5.272 1.00 0.00 H new ATOM 59 N GLY A 7 -12.964 19.758 4.550 1.00 0.00 N ATOM 60 CA GLY A 7 -11.657 19.773 5.181 1.00 0.00 C ATOM 61 C GLY A 7 -10.546 19.391 4.222 1.00 0.00 C ATOM 62 O GLY A 7 -10.376 18.217 3.894 1.00 0.00 O ATOM 0 H GLY A 7 -13.313 20.673 4.264 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.461 20.768 5.581 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.657 19.084 6.026 1.00 0.00 H new ATOM 66 N SER A 8 -9.790 20.386 3.769 1.00 0.00 N ATOM 67 CA SER A 8 -8.693 20.149 2.837 1.00 0.00 C ATOM 68 C SER A 8 -7.580 19.345 3.502 1.00 0.00 C ATOM 69 O SER A 8 -7.226 19.589 4.655 1.00 0.00 O ATOM 70 CB SER A 8 -8.139 21.479 2.320 1.00 0.00 C ATOM 71 OG SER A 8 -7.432 21.298 1.106 1.00 0.00 O ATOM 0 H SER A 8 -9.917 21.363 4.032 1.00 0.00 H new ATOM 0 HA SER A 8 -9.080 19.574 1.996 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.957 22.183 2.167 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.478 21.917 3.068 1.00 0.00 H new ATOM 0 HG SER A 8 -7.089 22.162 0.795 1.00 0.00 H new ATOM 77 N GLY A 9 -7.031 18.385 2.764 1.00 0.00 N ATOM 78 CA GLY A 9 -5.963 17.559 3.298 1.00 0.00 C ATOM 79 C GLY A 9 -5.598 16.416 2.372 1.00 0.00 C ATOM 80 O GLY A 9 -6.470 15.689 1.895 1.00 0.00 O ATOM 0 H GLY A 9 -7.306 18.164 1.807 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.082 18.177 3.473 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.267 17.157 4.264 1.00 0.00 H new ATOM 84 N LYS A 10 -4.304 16.256 2.114 1.00 0.00 N ATOM 85 CA LYS A 10 -3.823 15.193 1.239 1.00 0.00 C ATOM 86 C LYS A 10 -3.041 14.149 2.030 1.00 0.00 C ATOM 87 O LYS A 10 -2.678 14.373 3.185 1.00 0.00 O ATOM 88 CB LYS A 10 -2.941 15.776 0.133 1.00 0.00 C ATOM 89 CG LYS A 10 -3.720 16.523 -0.936 1.00 0.00 C ATOM 90 CD LYS A 10 -3.886 17.991 -0.581 1.00 0.00 C ATOM 91 CE LYS A 10 -4.906 18.670 -1.483 1.00 0.00 C ATOM 92 NZ LYS A 10 -6.284 18.588 -0.922 1.00 0.00 N ATOM 0 H LYS A 10 -3.569 16.850 2.499 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.689 14.708 0.788 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.213 16.453 0.580 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.380 14.968 -0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.204 16.435 -1.892 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.701 16.064 -1.060 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.200 18.082 0.459 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.926 18.499 -0.669 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.631 19.716 -1.619 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.887 18.204 -2.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.950 19.062 -1.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.557 17.590 -0.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.309 19.055 0.007 1.00 0.00 H new ATOM 106 N LYS A 11 -2.784 13.008 1.400 1.00 0.00 N ATOM 107 CA LYS A 11 -2.043 11.929 2.043 1.00 0.00 C ATOM 108 C LYS A 11 -1.180 11.183 1.030 1.00 0.00 C ATOM 109 O LYS A 11 -1.483 11.132 -0.162 1.00 0.00 O ATOM 110 CB LYS A 11 -3.008 10.954 2.723 1.00 0.00 C ATOM 111 CG LYS A 11 -3.901 11.609 3.763 1.00 0.00 C ATOM 112 CD LYS A 11 -4.281 10.633 4.864 1.00 0.00 C ATOM 113 CE LYS A 11 -3.266 10.647 5.997 1.00 0.00 C ATOM 114 NZ LYS A 11 -3.248 11.955 6.709 1.00 0.00 N ATOM 0 H LYS A 11 -3.078 12.806 0.444 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.390 12.369 2.797 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.633 10.485 1.963 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.433 10.159 3.198 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.387 12.467 4.197 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.804 11.987 3.283 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.266 10.888 5.254 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.353 9.627 4.451 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.500 9.852 6.704 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.274 10.437 5.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.899 11.817 7.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.621 12.615 6.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.211 12.347 6.739 1.00 0.00 H new ATOM 128 N PRO A 12 -0.079 10.589 1.514 1.00 0.00 N ATOM 129 CA PRO A 12 0.849 9.833 0.667 1.00 0.00 C ATOM 130 C PRO A 12 0.244 8.526 0.168 1.00 0.00 C ATOM 131 O PRO A 12 -0.392 8.488 -0.886 1.00 0.00 O ATOM 132 CB PRO A 12 2.031 9.553 1.599 1.00 0.00 C ATOM 133 CG PRO A 12 1.450 9.590 2.970 1.00 0.00 C ATOM 134 CD PRO A 12 0.344 10.608 2.924 1.00 0.00 C ATOM 0 HA PRO A 12 1.119 10.384 -0.234 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.482 8.584 1.386 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.814 10.302 1.481 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.067 8.611 3.258 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.205 9.867 3.706 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.475 10.342 3.593 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.694 11.595 3.225 1.00 0.00 H new ATOM 142 N TYR A 13 0.446 7.456 0.929 1.00 0.00 N ATOM 143 CA TYR A 13 -0.078 6.146 0.562 1.00 0.00 C ATOM 144 C TYR A 13 -1.257 5.763 1.451 1.00 0.00 C ATOM 145 O TYR A 13 -1.707 6.554 2.279 1.00 0.00 O ATOM 146 CB TYR A 13 1.020 5.086 0.667 1.00 0.00 C ATOM 147 CG TYR A 13 2.094 5.220 -0.389 1.00 0.00 C ATOM 148 CD1 TYR A 13 3.213 6.016 -0.173 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.990 4.550 -1.602 1.00 0.00 C ATOM 150 CE1 TYR A 13 4.196 6.142 -1.136 1.00 0.00 C ATOM 151 CE2 TYR A 13 2.969 4.669 -2.569 1.00 0.00 C ATOM 152 CZ TYR A 13 4.070 5.466 -2.332 1.00 0.00 C ATOM 153 OH TYR A 13 5.047 5.588 -3.292 1.00 0.00 O ATOM 0 H TYR A 13 0.969 7.470 1.804 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.426 6.198 -0.470 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.481 5.149 1.653 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.568 4.097 0.590 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.316 6.545 0.763 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.129 3.926 -1.792 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.058 6.766 -0.953 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.873 4.141 -3.506 1.00 0.00 H new ATOM 0 HH TYR A 13 5.752 6.185 -2.967 1.00 0.00 H new ATOM 163 N GLU A 14 -1.752 4.542 1.272 1.00 0.00 N ATOM 164 CA GLU A 14 -2.879 4.053 2.057 1.00 0.00 C ATOM 165 C GLU A 14 -3.077 2.554 1.850 1.00 0.00 C ATOM 166 O GLU A 14 -3.250 2.089 0.723 1.00 0.00 O ATOM 167 CB GLU A 14 -4.157 4.804 1.679 1.00 0.00 C ATOM 168 CG GLU A 14 -4.362 4.940 0.180 1.00 0.00 C ATOM 169 CD GLU A 14 -5.792 5.288 -0.184 1.00 0.00 C ATOM 170 OE1 GLU A 14 -6.706 4.925 0.585 1.00 0.00 O ATOM 171 OE2 GLU A 14 -5.997 5.925 -1.239 1.00 0.00 O ATOM 0 H GLU A 14 -1.390 3.874 0.591 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.659 4.231 3.110 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.014 4.285 2.109 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.130 5.798 2.125 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.695 5.711 -0.206 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.084 4.005 -0.307 1.00 0.00 H new ATOM 178 N CYS A 15 -3.050 1.802 2.945 1.00 0.00 N ATOM 179 CA CYS A 15 -3.224 0.356 2.886 1.00 0.00 C ATOM 180 C CYS A 15 -4.592 -0.003 2.311 1.00 0.00 C ATOM 181 O CYS A 15 -5.408 0.874 2.026 1.00 0.00 O ATOM 182 CB CYS A 15 -3.068 -0.255 4.280 1.00 0.00 C ATOM 183 SG CYS A 15 -2.421 -1.958 4.276 1.00 0.00 S ATOM 0 H CYS A 15 -2.909 2.171 3.885 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.455 -0.052 2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.401 0.375 4.869 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.037 -0.247 4.779 1.00 0.00 H new ATOM 188 N LYS A 16 -4.835 -1.299 2.143 1.00 0.00 N ATOM 189 CA LYS A 16 -6.103 -1.776 1.604 1.00 0.00 C ATOM 190 C LYS A 16 -6.915 -2.493 2.678 1.00 0.00 C ATOM 191 O LYS A 16 -8.121 -2.684 2.532 1.00 0.00 O ATOM 192 CB LYS A 16 -5.856 -2.717 0.422 1.00 0.00 C ATOM 193 CG LYS A 16 -4.969 -2.119 -0.656 1.00 0.00 C ATOM 194 CD LYS A 16 -5.783 -1.367 -1.695 1.00 0.00 C ATOM 195 CE LYS A 16 -6.251 -2.289 -2.811 1.00 0.00 C ATOM 196 NZ LYS A 16 -7.237 -3.293 -2.324 1.00 0.00 N ATOM 0 H LYS A 16 -4.170 -2.038 2.373 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.672 -0.912 1.260 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.398 -3.636 0.789 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.814 -2.992 -0.019 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.246 -1.443 -0.200 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.401 -2.912 -1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.647 -0.905 -1.217 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.182 -0.561 -2.116 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.700 -1.696 -3.608 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.392 -2.803 -3.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.706 -3.741 -3.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.746 -4.019 -1.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.949 -2.821 -1.730 1.00 0.00 H new ATOM 210 N GLU A 17 -6.244 -2.887 3.756 1.00 0.00 N ATOM 211 CA GLU A 17 -6.905 -3.583 4.854 1.00 0.00 C ATOM 212 C GLU A 17 -7.054 -2.669 6.067 1.00 0.00 C ATOM 213 O GLU A 17 -8.153 -2.488 6.591 1.00 0.00 O ATOM 214 CB GLU A 17 -6.118 -4.837 5.240 1.00 0.00 C ATOM 215 CG GLU A 17 -4.631 -4.736 4.948 1.00 0.00 C ATOM 216 CD GLU A 17 -4.328 -4.709 3.462 1.00 0.00 C ATOM 217 OE1 GLU A 17 -5.261 -4.938 2.664 1.00 0.00 O ATOM 218 OE2 GLU A 17 -3.160 -4.459 3.098 1.00 0.00 O ATOM 0 H GLU A 17 -5.244 -2.736 3.892 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.899 -3.876 4.518 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.259 -5.031 6.303 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.528 -5.693 4.703 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.234 -3.833 5.412 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.117 -5.582 5.404 1.00 0.00 H new ATOM 225 N CYS A 18 -5.939 -2.095 6.507 1.00 0.00 N ATOM 226 CA CYS A 18 -5.943 -1.200 7.658 1.00 0.00 C ATOM 227 C CYS A 18 -6.005 0.258 7.213 1.00 0.00 C ATOM 228 O CYS A 18 -6.009 1.170 8.040 1.00 0.00 O ATOM 229 CB CYS A 18 -4.696 -1.431 8.514 1.00 0.00 C ATOM 230 SG CYS A 18 -3.151 -0.837 7.752 1.00 0.00 S ATOM 0 H CYS A 18 -5.021 -2.234 6.084 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.830 -1.418 8.253 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.830 -0.933 9.474 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.601 -2.497 8.719 1.00 0.00 H new ATOM 235 N ARG A 19 -6.054 0.469 5.902 1.00 0.00 N ATOM 236 CA ARG A 19 -6.116 1.816 5.347 1.00 0.00 C ATOM 237 C ARG A 19 -5.153 2.749 6.076 1.00 0.00 C ATOM 238 O ARG A 19 -5.551 3.800 6.579 1.00 0.00 O ATOM 239 CB ARG A 19 -7.541 2.364 5.438 1.00 0.00 C ATOM 240 CG ARG A 19 -8.544 1.597 4.591 1.00 0.00 C ATOM 241 CD ARG A 19 -8.354 1.881 3.110 1.00 0.00 C ATOM 242 NE ARG A 19 -9.146 3.025 2.666 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.435 2.949 2.352 1.00 0.00 C ATOM 244 NH1 ARG A 19 -11.073 1.790 2.433 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.088 4.034 1.957 1.00 0.00 N ATOM 0 H ARG A 19 -6.052 -0.275 5.204 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.821 1.764 4.299 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.864 2.341 6.479 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.540 3.409 5.128 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.435 0.528 4.775 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.557 1.870 4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.299 2.071 2.910 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.635 1.000 2.533 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.685 3.932 2.593 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.575 0.954 2.737 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.062 1.735 2.191 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.601 4.928 1.894 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.077 3.974 1.716 1.00 0.00 H new ATOM 259 N LYS A 20 -3.885 2.357 6.130 1.00 0.00 N ATOM 260 CA LYS A 20 -2.864 3.158 6.796 1.00 0.00 C ATOM 261 C LYS A 20 -1.955 3.838 5.778 1.00 0.00 C ATOM 262 O LYS A 20 -1.493 3.210 4.825 1.00 0.00 O ATOM 263 CB LYS A 20 -2.031 2.281 7.734 1.00 0.00 C ATOM 264 CG LYS A 20 -1.035 3.063 8.573 1.00 0.00 C ATOM 265 CD LYS A 20 -0.409 2.193 9.649 1.00 0.00 C ATOM 266 CE LYS A 20 0.014 3.017 10.856 1.00 0.00 C ATOM 267 NZ LYS A 20 -1.119 3.246 11.795 1.00 0.00 N ATOM 0 H LYS A 20 -3.539 1.489 5.721 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.366 3.929 7.379 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.701 1.734 8.397 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.493 1.540 7.143 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.253 3.466 7.929 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.536 3.913 9.037 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.121 1.429 9.960 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.458 1.674 9.240 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.822 2.506 11.379 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.408 3.977 10.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.791 3.811 12.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.880 3.756 11.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.479 2.331 12.135 1.00 0.00 H new ATOM 281 N THR A 21 -1.701 5.126 5.986 1.00 0.00 N ATOM 282 CA THR A 21 -0.847 5.892 5.086 1.00 0.00 C ATOM 283 C THR A 21 0.615 5.801 5.506 1.00 0.00 C ATOM 284 O THR A 21 0.924 5.444 6.643 1.00 0.00 O ATOM 285 CB THR A 21 -1.265 7.374 5.040 1.00 0.00 C ATOM 286 OG1 THR A 21 -1.152 7.955 6.343 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.694 7.518 4.537 1.00 0.00 C ATOM 0 H THR A 21 -2.075 5.661 6.770 1.00 0.00 H new ATOM 0 HA THR A 21 -0.965 5.458 4.093 1.00 0.00 H new ATOM 0 HB THR A 21 -0.600 7.895 4.351 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.788 8.862 6.266 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.967 8.573 4.513 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.770 7.101 3.533 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.370 6.983 5.204 1.00 0.00 H new ATOM 295 N PHE A 22 1.513 6.126 4.582 1.00 0.00 N ATOM 296 CA PHE A 22 2.944 6.081 4.856 1.00 0.00 C ATOM 297 C PHE A 22 3.690 7.127 4.034 1.00 0.00 C ATOM 298 O PHE A 22 3.447 7.279 2.836 1.00 0.00 O ATOM 299 CB PHE A 22 3.499 4.687 4.553 1.00 0.00 C ATOM 300 CG PHE A 22 2.850 3.596 5.355 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.603 3.106 5.000 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.485 3.060 6.463 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.003 2.101 5.735 1.00 0.00 C ATOM 304 CE2 PHE A 22 2.890 2.055 7.202 1.00 0.00 C ATOM 305 CZ PHE A 22 1.647 1.576 6.838 1.00 0.00 C ATOM 0 H PHE A 22 1.274 6.424 3.636 1.00 0.00 H new ATOM 0 HA PHE A 22 3.093 6.303 5.913 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.367 4.475 3.492 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.571 4.681 4.748 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.094 3.514 4.139 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.457 3.432 6.753 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.032 1.727 5.447 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.397 1.645 8.063 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.179 0.792 7.415 1.00 0.00 H new ATOM 315 N ILE A 23 4.597 7.847 4.685 1.00 0.00 N ATOM 316 CA ILE A 23 5.378 8.879 4.015 1.00 0.00 C ATOM 317 C ILE A 23 6.303 8.273 2.965 1.00 0.00 C ATOM 318 O ILE A 23 6.482 8.834 1.884 1.00 0.00 O ATOM 319 CB ILE A 23 6.220 9.689 5.018 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.314 10.352 6.058 1.00 0.00 C ATOM 321 CG2 ILE A 23 7.052 10.734 4.290 1.00 0.00 C ATOM 322 CD1 ILE A 23 6.047 10.786 7.308 1.00 0.00 C ATOM 0 H ILE A 23 4.809 7.735 5.676 1.00 0.00 H new ATOM 0 HA ILE A 23 4.667 9.546 3.528 1.00 0.00 H new ATOM 0 HB ILE A 23 6.898 9.009 5.534 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.833 11.221 5.608 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.522 9.656 6.334 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.641 11.298 5.013 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.720 10.240 3.584 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.392 11.414 3.751 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.343 11.248 8.001 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.505 9.917 7.781 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.822 11.506 7.044 1.00 0.00 H new ATOM 334 N GLN A 24 6.887 7.124 3.290 1.00 0.00 N ATOM 335 CA GLN A 24 7.793 6.442 2.374 1.00 0.00 C ATOM 336 C GLN A 24 7.130 5.208 1.772 1.00 0.00 C ATOM 337 O GLN A 24 6.187 4.657 2.342 1.00 0.00 O ATOM 338 CB GLN A 24 9.079 6.041 3.099 1.00 0.00 C ATOM 339 CG GLN A 24 9.998 7.214 3.400 1.00 0.00 C ATOM 340 CD GLN A 24 11.242 6.801 4.162 1.00 0.00 C ATOM 341 OE1 GLN A 24 12.101 6.094 3.633 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.345 7.239 5.411 1.00 0.00 N ATOM 0 H GLN A 24 6.749 6.646 4.181 1.00 0.00 H new ATOM 0 HA GLN A 24 8.039 7.131 1.566 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.820 5.544 4.034 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.618 5.315 2.491 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.291 7.690 2.464 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.452 7.959 3.979 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.609 7.823 5.809 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.160 6.992 5.973 1.00 0.00 H new ATOM 351 N ILE A 25 7.627 4.780 0.616 1.00 0.00 N ATOM 352 CA ILE A 25 7.083 3.610 -0.063 1.00 0.00 C ATOM 353 C ILE A 25 7.598 2.320 0.566 1.00 0.00 C ATOM 354 O ILE A 25 6.826 1.405 0.850 1.00 0.00 O ATOM 355 CB ILE A 25 7.437 3.614 -1.562 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.795 2.415 -2.263 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.946 3.599 -1.749 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.284 2.472 -2.295 1.00 0.00 C ATOM 0 H ILE A 25 8.405 5.226 0.130 1.00 0.00 H new ATOM 0 HA ILE A 25 6.000 3.657 0.046 1.00 0.00 H new ATOM 0 HB ILE A 25 7.044 4.526 -2.011 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.170 2.358 -3.285 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.105 1.500 -1.758 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.181 3.602 -2.813 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.380 4.482 -1.279 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.361 2.702 -1.289 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.897 1.591 -2.807 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.899 2.498 -1.276 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.965 3.369 -2.826 1.00 0.00 H new ATOM 370 N GLY A 26 8.908 2.256 0.784 1.00 0.00 N ATOM 371 CA GLY A 26 9.503 1.074 1.380 1.00 0.00 C ATOM 372 C GLY A 26 8.835 0.682 2.682 1.00 0.00 C ATOM 373 O GLY A 26 8.510 -0.487 2.895 1.00 0.00 O ATOM 0 H GLY A 26 9.567 3.001 0.559 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.436 0.244 0.677 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.563 1.256 1.559 1.00 0.00 H new ATOM 377 N HIS A 27 8.630 1.660 3.559 1.00 0.00 N ATOM 378 CA HIS A 27 7.996 1.411 4.849 1.00 0.00 C ATOM 379 C HIS A 27 6.660 0.697 4.669 1.00 0.00 C ATOM 380 O HIS A 27 6.319 -0.207 5.433 1.00 0.00 O ATOM 381 CB HIS A 27 7.788 2.726 5.601 1.00 0.00 C ATOM 382 CG HIS A 27 8.982 3.157 6.395 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.903 4.027 7.462 1.00 0.00 N ATOM 384 CD2 HIS A 27 10.291 2.831 6.274 1.00 0.00 C ATOM 385 CE1 HIS A 27 10.110 4.220 7.961 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.971 3.505 7.259 1.00 0.00 N ATOM 0 H HIS A 27 8.894 2.632 3.400 1.00 0.00 H new ATOM 0 HA HIS A 27 8.655 0.768 5.432 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.536 3.508 4.885 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.935 2.621 6.271 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.720 2.165 5.540 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.352 4.855 8.801 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.977 3.461 7.422 1.00 0.00 H new ATOM 394 N LEU A 28 5.907 1.108 3.654 1.00 0.00 N ATOM 395 CA LEU A 28 4.607 0.508 3.374 1.00 0.00 C ATOM 396 C LEU A 28 4.768 -0.894 2.795 1.00 0.00 C ATOM 397 O LEU A 28 4.057 -1.821 3.182 1.00 0.00 O ATOM 398 CB LEU A 28 3.817 1.386 2.402 1.00 0.00 C ATOM 399 CG LEU A 28 2.479 0.822 1.924 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.524 0.648 3.094 1.00 0.00 C ATOM 401 CD2 LEU A 28 1.867 1.726 0.863 1.00 0.00 C ATOM 0 H LEU A 28 6.174 1.854 3.012 1.00 0.00 H new ATOM 0 HA LEU A 28 4.059 0.433 4.313 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.633 2.348 2.880 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.440 1.578 1.529 1.00 0.00 H new ATOM 0 HG LEU A 28 2.658 -0.157 1.479 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.577 0.246 2.734 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.959 -0.040 3.819 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.351 1.614 3.569 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.915 1.309 0.535 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.703 2.719 1.282 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.544 1.799 0.012 1.00 0.00 H new ATOM 413 N ASN A 29 5.708 -1.041 1.868 1.00 0.00 N ATOM 414 CA ASN A 29 5.964 -2.331 1.237 1.00 0.00 C ATOM 415 C ASN A 29 6.236 -3.405 2.285 1.00 0.00 C ATOM 416 O ASN A 29 5.743 -4.528 2.180 1.00 0.00 O ATOM 417 CB ASN A 29 7.150 -2.226 0.277 1.00 0.00 C ATOM 418 CG ASN A 29 6.737 -1.756 -1.105 1.00 0.00 C ATOM 419 OD1 ASN A 29 6.843 -2.497 -2.082 1.00 0.00 O ATOM 420 ND2 ASN A 29 6.263 -0.519 -1.191 1.00 0.00 N ATOM 0 H ASN A 29 6.305 -0.283 1.537 1.00 0.00 H new ATOM 0 HA ASN A 29 5.075 -2.615 0.675 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.886 -1.535 0.688 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.636 -3.198 0.197 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.969 -0.147 -2.094 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.193 0.060 -0.354 1.00 0.00 H new ATOM 427 N GLN A 30 7.024 -3.051 3.296 1.00 0.00 N ATOM 428 CA GLN A 30 7.362 -3.986 4.363 1.00 0.00 C ATOM 429 C GLN A 30 6.152 -4.258 5.251 1.00 0.00 C ATOM 430 O GLN A 30 5.913 -5.394 5.661 1.00 0.00 O ATOM 431 CB GLN A 30 8.514 -3.435 5.205 1.00 0.00 C ATOM 432 CG GLN A 30 8.923 -4.350 6.349 1.00 0.00 C ATOM 433 CD GLN A 30 9.784 -5.510 5.889 1.00 0.00 C ATOM 434 OE1 GLN A 30 9.312 -6.642 5.777 1.00 0.00 O ATOM 435 NE2 GLN A 30 11.054 -5.234 5.619 1.00 0.00 N ATOM 0 H GLN A 30 7.440 -2.125 3.398 1.00 0.00 H new ATOM 0 HA GLN A 30 7.672 -4.925 3.905 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.376 -3.266 4.560 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.225 -2.466 5.611 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.468 -3.771 7.095 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.029 -4.737 6.837 1.00 0.00 H new ATOM 0 HE21 GLN A 30 11.403 -4.281 5.726 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.681 -5.974 5.305 1.00 0.00 H new ATOM 444 N HIS A 31 5.392 -3.208 5.546 1.00 0.00 N ATOM 445 CA HIS A 31 4.206 -3.334 6.386 1.00 0.00 C ATOM 446 C HIS A 31 3.144 -4.188 5.701 1.00 0.00 C ATOM 447 O HIS A 31 2.349 -4.857 6.362 1.00 0.00 O ATOM 448 CB HIS A 31 3.636 -1.953 6.711 1.00 0.00 C ATOM 449 CG HIS A 31 2.165 -1.963 6.992 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.625 -2.453 8.162 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.119 -1.538 6.246 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.311 -2.330 8.123 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.022 -1.777 6.971 1.00 0.00 N ATOM 0 H HIS A 31 5.576 -2.261 5.216 1.00 0.00 H new ATOM 0 HA HIS A 31 4.499 -3.825 7.314 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.160 -1.547 7.576 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.833 -1.282 5.875 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.157 -2.849 8.937 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.172 -1.093 5.263 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.375 -2.631 8.901 1.00 0.00 H new ATOM 461 N LYS A 32 3.134 -4.159 4.373 1.00 0.00 N ATOM 462 CA LYS A 32 2.170 -4.930 3.597 1.00 0.00 C ATOM 463 C LYS A 32 2.271 -6.416 3.926 1.00 0.00 C ATOM 464 O LYS A 32 1.258 -7.110 4.024 1.00 0.00 O ATOM 465 CB LYS A 32 2.398 -4.712 2.100 1.00 0.00 C ATOM 466 CG LYS A 32 1.674 -3.498 1.545 1.00 0.00 C ATOM 467 CD LYS A 32 1.681 -3.491 0.025 1.00 0.00 C ATOM 468 CE LYS A 32 1.055 -2.220 -0.529 1.00 0.00 C ATOM 469 NZ LYS A 32 -0.427 -2.226 -0.391 1.00 0.00 N ATOM 0 H LYS A 32 3.784 -3.609 3.811 1.00 0.00 H new ATOM 0 HA LYS A 32 1.170 -4.584 3.860 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.467 -4.603 1.916 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.070 -5.599 1.558 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.645 -3.491 1.905 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.148 -2.589 1.916 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.706 -3.580 -0.336 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.136 -4.358 -0.347 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.465 -1.356 -0.006 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.321 -2.112 -1.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.815 -1.343 -0.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.821 -3.036 -0.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.682 -2.303 0.614 1.00 0.00 H new ATOM 483 N ARG A 33 3.498 -6.898 4.098 1.00 0.00 N ATOM 484 CA ARG A 33 3.730 -8.301 4.417 1.00 0.00 C ATOM 485 C ARG A 33 3.578 -8.551 5.915 1.00 0.00 C ATOM 486 O ARG A 33 3.282 -9.667 6.342 1.00 0.00 O ATOM 487 CB ARG A 33 5.125 -8.727 3.957 1.00 0.00 C ATOM 488 CG ARG A 33 6.246 -8.185 4.830 1.00 0.00 C ATOM 489 CD ARG A 33 7.493 -9.050 4.737 1.00 0.00 C ATOM 490 NE ARG A 33 7.301 -10.356 5.363 1.00 0.00 N ATOM 491 CZ ARG A 33 8.052 -11.418 5.091 1.00 0.00 C ATOM 492 NH1 ARG A 33 9.038 -11.329 4.210 1.00 0.00 N ATOM 493 NH2 ARG A 33 7.816 -12.572 5.702 1.00 0.00 N ATOM 0 H ARG A 33 4.346 -6.337 4.022 1.00 0.00 H new ATOM 0 HA ARG A 33 2.984 -8.895 3.890 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.178 -9.816 3.946 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.279 -8.390 2.932 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.485 -7.166 4.526 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.911 -8.138 5.866 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.763 -9.186 3.690 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.327 -8.537 5.217 1.00 0.00 H new ATOM 0 HE ARG A 33 6.550 -10.458 6.046 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.222 -10.443 3.739 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.613 -12.146 4.003 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.058 -12.644 6.381 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.393 -13.387 5.493 1.00 0.00 H new ATOM 507 N VAL A 34 3.783 -7.504 6.708 1.00 0.00 N ATOM 508 CA VAL A 34 3.668 -7.609 8.158 1.00 0.00 C ATOM 509 C VAL A 34 2.277 -8.081 8.566 1.00 0.00 C ATOM 510 O VAL A 34 2.120 -8.813 9.544 1.00 0.00 O ATOM 511 CB VAL A 34 3.964 -6.262 8.843 1.00 0.00 C ATOM 512 CG1 VAL A 34 3.489 -6.283 10.288 1.00 0.00 C ATOM 513 CG2 VAL A 34 5.448 -5.940 8.766 1.00 0.00 C ATOM 0 H VAL A 34 4.030 -6.573 6.371 1.00 0.00 H new ATOM 0 HA VAL A 34 4.406 -8.342 8.482 1.00 0.00 H new ATOM 0 HB VAL A 34 3.418 -5.479 8.317 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.706 -5.323 10.756 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.415 -6.465 10.315 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.005 -7.076 10.829 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.639 -4.985 9.255 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.017 -6.724 9.266 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.754 -5.880 7.721 1.00 0.00 H new ATOM 523 N HIS A 35 1.269 -7.657 7.811 1.00 0.00 N ATOM 524 CA HIS A 35 -0.111 -8.037 8.094 1.00 0.00 C ATOM 525 C HIS A 35 -0.229 -9.545 8.290 1.00 0.00 C ATOM 526 O HIS A 35 -0.641 -10.014 9.352 1.00 0.00 O ATOM 527 CB HIS A 35 -1.029 -7.584 6.958 1.00 0.00 C ATOM 528 CG HIS A 35 -1.579 -6.204 7.147 1.00 0.00 C ATOM 529 ND1 HIS A 35 -2.192 -5.790 8.311 1.00 0.00 N ATOM 530 CD2 HIS A 35 -1.605 -5.140 6.311 1.00 0.00 C ATOM 531 CE1 HIS A 35 -2.572 -4.532 8.182 1.00 0.00 C ATOM 532 NE2 HIS A 35 -2.227 -4.113 6.978 1.00 0.00 N ATOM 0 H HIS A 35 1.381 -7.050 6.999 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.417 -7.544 9.017 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.477 -7.621 6.019 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.857 -8.287 6.869 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.330 -6.366 9.142 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.210 -5.105 5.306 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.079 -3.945 8.934 1.00 0.00 H new ATOM 540 N THR A 36 0.133 -10.302 7.258 1.00 0.00 N ATOM 541 CA THR A 36 0.065 -11.756 7.316 1.00 0.00 C ATOM 542 C THR A 36 1.457 -12.375 7.249 1.00 0.00 C ATOM 543 O THR A 36 2.062 -12.451 6.181 1.00 0.00 O ATOM 544 CB THR A 36 -0.792 -12.325 6.170 1.00 0.00 C ATOM 545 OG1 THR A 36 -0.227 -11.958 4.906 1.00 0.00 O ATOM 546 CG2 THR A 36 -2.222 -11.814 6.259 1.00 0.00 C ATOM 0 H THR A 36 0.476 -9.931 6.372 1.00 0.00 H new ATOM 0 HA THR A 36 -0.399 -12.012 8.269 1.00 0.00 H new ATOM 0 HB THR A 36 -0.804 -13.411 6.260 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.746 -12.075 4.936 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.808 -12.229 5.439 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.659 -12.120 7.209 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.224 -10.726 6.192 1.00 0.00 H new ATOM 554 N GLY A 37 1.960 -12.816 8.398 1.00 0.00 N ATOM 555 CA GLY A 37 3.277 -13.422 8.448 1.00 0.00 C ATOM 556 C GLY A 37 3.268 -14.866 7.984 1.00 0.00 C ATOM 557 O GLY A 37 4.173 -15.301 7.273 1.00 0.00 O ATOM 0 H GLY A 37 1.478 -12.764 9.296 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.962 -12.847 7.825 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.658 -13.374 9.468 1.00 0.00 H new ATOM 561 N GLU A 38 2.244 -15.610 8.390 1.00 0.00 N ATOM 562 CA GLU A 38 2.124 -17.013 8.013 1.00 0.00 C ATOM 563 C GLU A 38 3.399 -17.779 8.352 1.00 0.00 C ATOM 564 O GLU A 38 3.877 -18.592 7.561 1.00 0.00 O ATOM 565 CB GLU A 38 1.823 -17.139 6.518 1.00 0.00 C ATOM 566 CG GLU A 38 1.304 -18.509 6.115 1.00 0.00 C ATOM 567 CD GLU A 38 0.858 -18.561 4.666 1.00 0.00 C ATOM 568 OE1 GLU A 38 1.730 -18.511 3.774 1.00 0.00 O ATOM 569 OE2 GLU A 38 -0.364 -18.651 4.425 1.00 0.00 O ATOM 0 H GLU A 38 1.486 -15.265 8.979 1.00 0.00 H new ATOM 0 HA GLU A 38 1.299 -17.445 8.580 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.087 -16.385 6.239 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.730 -16.923 5.954 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.085 -19.252 6.278 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.467 -18.780 6.759 1.00 0.00 H new ATOM 576 N ARG A 39 3.947 -17.512 9.533 1.00 0.00 N ATOM 577 CA ARG A 39 5.168 -18.173 9.977 1.00 0.00 C ATOM 578 C ARG A 39 4.855 -19.530 10.602 1.00 0.00 C ATOM 579 O ARG A 39 5.407 -20.553 10.198 1.00 0.00 O ATOM 580 CB ARG A 39 5.912 -17.295 10.984 1.00 0.00 C ATOM 581 CG ARG A 39 7.184 -17.929 11.522 1.00 0.00 C ATOM 582 CD ARG A 39 8.261 -18.010 10.451 1.00 0.00 C ATOM 583 NE ARG A 39 9.320 -18.950 10.810 1.00 0.00 N ATOM 584 CZ ARG A 39 10.357 -18.631 11.577 1.00 0.00 C ATOM 585 NH1 ARG A 39 10.473 -17.403 12.064 1.00 0.00 N ATOM 586 NH2 ARG A 39 11.280 -19.542 11.859 1.00 0.00 N ATOM 0 H ARG A 39 3.564 -16.842 10.200 1.00 0.00 H new ATOM 0 HA ARG A 39 5.803 -18.331 9.105 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.162 -16.345 10.511 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.247 -17.070 11.818 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.553 -17.348 12.367 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.964 -18.929 11.895 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.811 -18.315 9.506 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.692 -17.021 10.294 1.00 0.00 H new ATOM 0 HE ARG A 39 9.260 -19.903 10.452 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.765 -16.701 11.850 1.00 0.00 H new ATOM 0 HH12 ARG A 39 11.270 -17.161 12.653 1.00 0.00 H new ATOM 0 HH21 ARG A 39 11.194 -20.488 11.487 1.00 0.00 H new ATOM 0 HH22 ARG A 39 12.076 -19.296 12.448 1.00 0.00 H new ATOM 600 N SER A 40 3.965 -19.529 11.590 1.00 0.00 N ATOM 601 CA SER A 40 3.582 -20.758 12.274 1.00 0.00 C ATOM 602 C SER A 40 3.259 -21.861 11.270 1.00 0.00 C ATOM 603 O SER A 40 2.553 -21.634 10.288 1.00 0.00 O ATOM 604 CB SER A 40 2.374 -20.508 13.179 1.00 0.00 C ATOM 605 OG SER A 40 2.114 -21.630 14.004 1.00 0.00 O ATOM 0 H SER A 40 3.496 -18.691 11.934 1.00 0.00 H new ATOM 0 HA SER A 40 4.425 -21.082 12.885 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.556 -19.631 13.800 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.497 -20.290 12.569 1.00 0.00 H new ATOM 0 HG SER A 40 1.339 -21.444 14.574 1.00 0.00 H new ATOM 611 N SER A 41 3.783 -23.056 11.524 1.00 0.00 N ATOM 612 CA SER A 41 3.554 -24.194 10.641 1.00 0.00 C ATOM 613 C SER A 41 2.353 -25.010 11.107 1.00 0.00 C ATOM 614 O SER A 41 2.394 -26.240 11.129 1.00 0.00 O ATOM 615 CB SER A 41 4.799 -25.082 10.587 1.00 0.00 C ATOM 616 OG SER A 41 5.063 -25.667 11.851 1.00 0.00 O ATOM 0 H SER A 41 4.369 -23.261 12.334 1.00 0.00 H new ATOM 0 HA SER A 41 3.345 -23.812 9.642 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.659 -25.865 9.842 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.658 -24.491 10.270 1.00 0.00 H new ATOM 0 HG SER A 41 5.862 -26.231 11.790 1.00 0.00 H new ATOM 622 N GLY A 42 1.281 -24.316 11.479 1.00 0.00 N ATOM 623 CA GLY A 42 0.083 -24.992 11.940 1.00 0.00 C ATOM 624 C GLY A 42 -0.827 -25.402 10.799 1.00 0.00 C ATOM 625 O GLY A 42 -0.662 -26.463 10.196 1.00 0.00 O ATOM 0 H GLY A 42 1.221 -23.298 11.469 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.366 -25.876 12.511 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.463 -24.336 12.618 1.00 0.00 H new ATOM 629 N PRO A 43 -1.814 -24.548 10.488 1.00 0.00 N ATOM 630 CA PRO A 43 -2.773 -24.807 9.410 1.00 0.00 C ATOM 631 C PRO A 43 -2.131 -24.721 8.029 1.00 0.00 C ATOM 632 O PRO A 43 -1.145 -24.010 7.836 1.00 0.00 O ATOM 633 CB PRO A 43 -3.812 -23.697 9.586 1.00 0.00 C ATOM 634 CG PRO A 43 -3.079 -22.597 10.272 1.00 0.00 C ATOM 635 CD PRO A 43 -2.069 -23.265 11.164 1.00 0.00 C ATOM 0 HA PRO A 43 -3.189 -25.813 9.468 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -4.208 -23.370 8.625 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -4.660 -24.039 10.180 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.590 -21.944 9.549 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.761 -21.976 10.852 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.159 -22.672 11.256 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.457 -23.412 12.172 1.00 0.00 H new ATOM 643 N SER A 44 -2.697 -25.449 7.072 1.00 0.00 N ATOM 644 CA SER A 44 -2.178 -25.457 5.710 1.00 0.00 C ATOM 645 C SER A 44 -2.874 -24.401 4.856 1.00 0.00 C ATOM 646 O SER A 44 -4.024 -24.044 5.108 1.00 0.00 O ATOM 647 CB SER A 44 -2.360 -26.839 5.080 1.00 0.00 C ATOM 648 OG SER A 44 -1.534 -27.801 5.713 1.00 0.00 O ATOM 0 H SER A 44 -3.515 -26.041 7.215 1.00 0.00 H new ATOM 0 HA SER A 44 -1.115 -25.222 5.752 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.404 -27.143 5.158 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.121 -26.792 4.018 1.00 0.00 H new ATOM 0 HG SER A 44 -1.670 -28.676 5.293 1.00 0.00 H new ATOM 654 N SER A 45 -2.166 -23.906 3.846 1.00 0.00 N ATOM 655 CA SER A 45 -2.714 -22.888 2.956 1.00 0.00 C ATOM 656 C SER A 45 -3.033 -23.478 1.586 1.00 0.00 C ATOM 657 O SER A 45 -2.718 -24.634 1.307 1.00 0.00 O ATOM 658 CB SER A 45 -1.727 -21.728 2.807 1.00 0.00 C ATOM 659 OG SER A 45 -2.338 -20.618 2.172 1.00 0.00 O ATOM 0 H SER A 45 -1.213 -24.193 3.623 1.00 0.00 H new ATOM 0 HA SER A 45 -3.639 -22.516 3.396 1.00 0.00 H new ATOM 0 HB2 SER A 45 -1.358 -21.432 3.789 1.00 0.00 H new ATOM 0 HB3 SER A 45 -0.863 -22.053 2.227 1.00 0.00 H new ATOM 0 HG SER A 45 -1.688 -19.889 2.090 1.00 0.00 H new ATOM 665 N GLY A 46 -3.662 -22.674 0.734 1.00 0.00 N ATOM 666 CA GLY A 46 -4.015 -23.133 -0.596 1.00 0.00 C ATOM 667 C GLY A 46 -5.512 -23.276 -0.782 1.00 0.00 C ATOM 668 O GLY A 46 -6.074 -24.289 -0.366 1.00 0.00 O ATOM 0 H GLY A 46 -3.933 -21.713 0.942 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.626 -22.432 -1.334 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.535 -24.093 -0.785 1.00 0.00 H new TER 672 GLY A 46 HETATM 673 ZN ZN A 201 -1.978 -2.271 6.585 1.00 0.00 ZN