USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 324 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 Set 1.1: A 27 GLN : amide:sc= 0.75 K(o=1.7,f=-0.67!) USER MOD Set 1.2: A 50 TYR OH : rot -148:sc= 0.902 USER MOD Single : A 6 SER OG : rot 24:sc= 0.136 USER MOD Single : A 7 HIS : no HD1:sc= -0.681 X(o=-0.68,f=-0.63) USER MOD Single : A 8 LYS NZ :NH3+ -169:sc= 2.46 (180deg=2.13) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.626 K(o=0.63,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.859 K(o=0.86,f=-7!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot -120:sc= -1.19! USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= 0.44 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0649 USER MOD Single : A 34 CYS SG : rot 150:sc= -1.11 USER MOD Single : A 36 THR OG1 : rot 103:sc= 0.00274 USER MOD Single : A 39 SER OG : rot 64:sc= 1.67 USER MOD Single : A 42 SER OG : rot 180:sc= 0.0809 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 CYS SG : rot 180:sc= 1.47 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 3.320 4.757 9.589 1.00 3.09 N ATOM 88 CA SER A 6 1.891 4.880 9.932 1.00 2.80 C ATOM 89 C SER A 6 0.955 4.800 8.714 1.00 1.97 C ATOM 90 O SER A 6 1.303 5.204 7.602 1.00 1.74 O ATOM 91 CB SER A 6 1.642 6.171 10.715 1.00 3.36 C ATOM 92 OG SER A 6 2.508 6.264 11.834 1.00 3.68 O ATOM 0 HA SER A 6 1.651 4.019 10.555 1.00 2.80 H new ATOM 0 HB2 SER A 6 1.793 7.031 10.062 1.00 3.36 H new ATOM 0 HB3 SER A 6 0.605 6.203 11.050 1.00 3.36 H new ATOM 0 HG SER A 6 3.304 5.715 11.678 1.00 3.68 H new ATOM 98 N HIS A 7 -0.250 4.255 8.912 1.00 1.97 N ATOM 99 CA HIS A 7 -1.049 3.579 7.872 1.00 1.80 C ATOM 100 C HIS A 7 -1.790 4.482 6.874 1.00 1.95 C ATOM 101 O HIS A 7 -2.354 3.954 5.911 1.00 2.96 O ATOM 102 CB HIS A 7 -2.058 2.608 8.514 1.00 2.67 C ATOM 103 CG HIS A 7 -1.585 1.809 9.703 1.00 4.07 C ATOM 104 ND1 HIS A 7 -2.346 1.580 10.852 1.00 4.61 N ATOM 105 CD2 HIS A 7 -0.353 1.247 9.876 1.00 5.84 C ATOM 106 CE1 HIS A 7 -1.565 0.869 11.681 1.00 6.12 C ATOM 107 NE2 HIS A 7 -0.362 0.659 11.122 1.00 7.05 N ATOM 0 H HIS A 7 -0.712 4.270 9.821 1.00 1.97 H new ATOM 0 HA HIS A 7 -0.299 3.056 7.278 1.00 1.80 H new ATOM 0 HB2 HIS A 7 -2.932 3.183 8.819 1.00 2.67 H new ATOM 0 HB3 HIS A 7 -2.389 1.908 7.747 1.00 2.67 H new ATOM 0 HD2 HIS A 7 0.468 1.261 9.174 1.00 5.84 H new ATOM 0 HE1 HIS A 7 -1.862 0.516 12.658 1.00 6.12 H new ATOM 0 HE2 HIS A 7 0.413 0.151 11.548 1.00 7.05 H new ATOM 115 N LYS A 8 -1.808 5.803 7.076 1.00 1.91 N ATOM 116 CA LYS A 8 -2.368 6.791 6.130 1.00 2.82 C ATOM 117 C LYS A 8 -1.424 7.966 5.844 1.00 3.10 C ATOM 118 O LYS A 8 -1.522 8.580 4.787 1.00 3.65 O ATOM 119 CB LYS A 8 -3.734 7.279 6.657 1.00 3.70 C ATOM 120 CG LYS A 8 -4.877 7.193 5.634 1.00 5.05 C ATOM 121 CD LYS A 8 -4.711 8.134 4.434 1.00 5.49 C ATOM 122 CE LYS A 8 -5.937 8.144 3.514 1.00 7.39 C ATOM 123 NZ LYS A 8 -6.269 6.801 2.983 1.00 8.83 N ATOM 0 H LYS A 8 -1.426 6.232 7.919 1.00 1.91 H new ATOM 0 HA LYS A 8 -2.500 6.292 5.170 1.00 2.82 H new ATOM 0 HB2 LYS A 8 -4.003 6.690 7.534 1.00 3.70 H new ATOM 0 HB3 LYS A 8 -3.634 8.313 6.986 1.00 3.70 H new ATOM 0 HG2 LYS A 8 -4.950 6.168 5.271 1.00 5.05 H new ATOM 0 HG3 LYS A 8 -5.818 7.422 6.135 1.00 5.05 H new ATOM 0 HD2 LYS A 8 -4.524 9.146 4.794 1.00 5.49 H new ATOM 0 HD3 LYS A 8 -3.834 7.833 3.860 1.00 5.49 H new ATOM 0 HE2 LYS A 8 -6.794 8.534 4.063 1.00 7.39 H new ATOM 0 HE3 LYS A 8 -5.755 8.824 2.682 1.00 7.39 H new ATOM 0 HZ1 LYS A 8 -6.980 6.892 2.230 1.00 8.83 H new ATOM 0 HZ2 LYS A 8 -5.411 6.358 2.597 1.00 8.83 H new ATOM 0 HZ3 LYS A 8 -6.650 6.209 3.749 1.00 8.83 H new ATOM 137 N ASP A 9 -0.504 8.279 6.756 1.00 3.09 N ATOM 138 CA ASP A 9 0.499 9.345 6.595 1.00 3.75 C ATOM 139 C ASP A 9 1.663 8.901 5.688 1.00 3.19 C ATOM 140 O ASP A 9 2.050 9.610 4.757 1.00 3.85 O ATOM 141 CB ASP A 9 0.997 9.776 7.983 1.00 4.48 C ATOM 142 CG ASP A 9 -0.062 10.558 8.765 1.00 5.73 C ATOM 143 OD1 ASP A 9 -0.264 11.754 8.451 1.00 7.05 O ATOM 144 OD2 ASP A 9 -0.695 9.995 9.692 1.00 6.02 O ATOM 0 H ASP A 9 -0.429 7.791 7.649 1.00 3.09 H new ATOM 0 HA ASP A 9 0.034 10.198 6.100 1.00 3.75 H new ATOM 0 HB2 ASP A 9 1.287 8.893 8.552 1.00 4.48 H new ATOM 0 HB3 ASP A 9 1.890 10.391 7.871 1.00 4.48 H new ATOM 149 N ALA A 10 2.179 7.689 5.906 1.00 2.14 N ATOM 150 CA ALA A 10 3.094 6.994 4.994 1.00 1.68 C ATOM 151 C ALA A 10 2.400 5.900 4.195 1.00 1.26 C ATOM 152 O ALA A 10 2.816 5.666 3.065 1.00 1.37 O ATOM 153 CB ALA A 10 4.263 6.457 5.810 1.00 2.75 C ATOM 0 H ALA A 10 1.967 7.148 6.744 1.00 2.14 H new ATOM 0 HA ALA A 10 3.462 7.699 4.248 1.00 1.68 H new ATOM 0 HB1 ALA A 10 4.957 5.935 5.151 1.00 2.75 H new ATOM 0 HB2 ALA A 10 4.778 7.285 6.297 1.00 2.75 H new ATOM 0 HB3 ALA A 10 3.892 5.765 6.566 1.00 2.75 H new ATOM 159 N GLY A 11 1.343 5.311 4.761 1.00 2.41 N ATOM 160 CA GLY A 11 0.477 4.296 4.173 1.00 4.24 C ATOM 161 C GLY A 11 -0.496 4.800 3.099 1.00 3.21 C ATOM 162 O GLY A 11 -0.227 5.799 2.431 1.00 2.80 O ATOM 0 H GLY A 11 1.053 5.551 5.709 1.00 2.41 H new ATOM 0 HA2 GLY A 11 1.103 3.518 3.735 1.00 4.24 H new ATOM 0 HA3 GLY A 11 -0.100 3.829 4.971 1.00 4.24 H new ATOM 166 N TYR A 12 -1.594 4.062 2.894 1.00 3.03 N ATOM 167 CA TYR A 12 -2.314 4.052 1.614 1.00 2.39 C ATOM 168 C TYR A 12 -3.036 5.376 1.296 1.00 1.97 C ATOM 169 O TYR A 12 -3.764 5.912 2.138 1.00 2.47 O ATOM 170 CB TYR A 12 -3.220 2.811 1.482 1.00 2.69 C ATOM 171 CG TYR A 12 -4.696 3.053 1.749 1.00 2.84 C ATOM 172 CD1 TYR A 12 -5.534 3.454 0.689 1.00 3.35 C ATOM 173 CD2 TYR A 12 -5.217 2.939 3.052 1.00 3.41 C ATOM 174 CE1 TYR A 12 -6.885 3.761 0.933 1.00 3.62 C ATOM 175 CE2 TYR A 12 -6.570 3.245 3.299 1.00 3.69 C ATOM 176 CZ TYR A 12 -7.403 3.669 2.243 1.00 3.46 C ATOM 177 OH TYR A 12 -8.696 3.989 2.498 1.00 3.93 O ATOM 0 H TYR A 12 -2.006 3.459 3.605 1.00 3.03 H new ATOM 0 HA TYR A 12 -1.555 3.970 0.836 1.00 2.39 H new ATOM 0 HB2 TYR A 12 -3.111 2.408 0.475 1.00 2.69 H new ATOM 0 HB3 TYR A 12 -2.863 2.046 2.172 1.00 2.69 H new ATOM 0 HD1 TYR A 12 -5.138 3.526 -0.313 1.00 3.35 H new ATOM 0 HD2 TYR A 12 -4.580 2.617 3.862 1.00 3.41 H new ATOM 0 HE1 TYR A 12 -7.525 4.067 0.119 1.00 3.62 H new ATOM 0 HE2 TYR A 12 -6.970 3.155 4.298 1.00 3.69 H new ATOM 0 HH TYR A 12 -8.881 3.866 3.452 1.00 3.93 H new ATOM 187 N GLN A 13 -2.858 5.905 0.081 1.00 1.25 N ATOM 188 CA GLN A 13 -3.277 7.257 -0.315 1.00 1.22 C ATOM 189 C GLN A 13 -3.789 7.303 -1.763 1.00 1.34 C ATOM 190 O GLN A 13 -3.159 6.800 -2.688 1.00 2.20 O ATOM 191 CB GLN A 13 -2.086 8.211 -0.127 1.00 2.20 C ATOM 192 CG GLN A 13 -1.889 8.589 1.346 1.00 3.53 C ATOM 193 CD GLN A 13 -0.577 9.315 1.570 1.00 4.34 C ATOM 194 OE1 GLN A 13 -0.420 10.475 1.210 1.00 4.40 O ATOM 195 NE2 GLN A 13 0.403 8.670 2.161 1.00 5.45 N ATOM 0 H GLN A 13 -2.406 5.392 -0.676 1.00 1.25 H new ATOM 0 HA GLN A 13 -4.110 7.566 0.316 1.00 1.22 H new ATOM 0 HB2 GLN A 13 -1.179 7.740 -0.506 1.00 2.20 H new ATOM 0 HB3 GLN A 13 -2.247 9.114 -0.716 1.00 2.20 H new ATOM 0 HG2 GLN A 13 -2.715 9.221 1.673 1.00 3.53 H new ATOM 0 HG3 GLN A 13 -1.915 7.688 1.959 1.00 3.53 H new ATOM 0 HE21 GLN A 13 0.270 7.704 2.460 1.00 5.45 H new ATOM 0 HE22 GLN A 13 1.297 9.135 2.321 1.00 5.45 H new ATOM 204 N GLU A 14 -4.929 7.956 -1.988 1.00 1.45 N ATOM 205 CA GLU A 14 -5.759 7.746 -3.185 1.00 1.80 C ATOM 206 C GLU A 14 -5.290 8.489 -4.460 1.00 2.39 C ATOM 207 O GLU A 14 -6.051 8.616 -5.421 1.00 2.93 O ATOM 208 CB GLU A 14 -7.246 8.010 -2.869 1.00 1.81 C ATOM 209 CG GLU A 14 -7.826 7.220 -1.677 1.00 2.11 C ATOM 210 CD GLU A 14 -7.558 7.821 -0.286 1.00 3.64 C ATOM 211 OE1 GLU A 14 -7.906 7.174 0.734 1.00 4.50 O ATOM 212 OE2 GLU A 14 -7.024 8.952 -0.172 1.00 4.78 O ATOM 0 H GLU A 14 -5.309 8.650 -1.345 1.00 1.45 H new ATOM 0 HA GLU A 14 -5.631 6.695 -3.443 1.00 1.80 H new ATOM 0 HB2 GLU A 14 -7.373 9.075 -2.672 1.00 1.81 H new ATOM 0 HB3 GLU A 14 -7.834 7.777 -3.757 1.00 1.81 H new ATOM 0 HG2 GLU A 14 -8.904 7.132 -1.813 1.00 2.11 H new ATOM 0 HG3 GLU A 14 -7.418 6.210 -1.701 1.00 2.11 H new ATOM 219 N SER A 15 -4.034 8.942 -4.513 1.00 2.46 N ATOM 220 CA SER A 15 -3.382 9.485 -5.718 1.00 2.98 C ATOM 221 C SER A 15 -2.014 8.804 -5.931 1.00 2.70 C ATOM 222 O SER A 15 -0.999 9.319 -5.450 1.00 2.80 O ATOM 223 CB SER A 15 -3.248 11.013 -5.620 1.00 3.51 C ATOM 224 OG SER A 15 -4.517 11.655 -5.587 1.00 3.87 O ATOM 0 H SER A 15 -3.421 8.943 -3.697 1.00 2.46 H new ATOM 0 HA SER A 15 -4.003 9.269 -6.587 1.00 2.98 H new ATOM 0 HB2 SER A 15 -2.687 11.272 -4.722 1.00 3.51 H new ATOM 0 HB3 SER A 15 -2.676 11.383 -6.471 1.00 3.51 H new ATOM 0 HG SER A 15 -4.391 12.625 -5.523 1.00 3.87 H new ATOM 230 N PRO A 16 -1.960 7.632 -6.600 1.00 2.40 N ATOM 231 CA PRO A 16 -0.759 6.792 -6.690 1.00 2.11 C ATOM 232 C PRO A 16 0.481 7.396 -7.372 1.00 2.02 C ATOM 233 O PRO A 16 0.425 8.401 -8.085 1.00 2.28 O ATOM 234 CB PRO A 16 -1.204 5.523 -7.427 1.00 2.05 C ATOM 235 CG PRO A 16 -2.670 5.397 -7.035 1.00 2.29 C ATOM 236 CD PRO A 16 -3.117 6.855 -7.045 1.00 2.40 C ATOM 0 HA PRO A 16 -0.403 6.630 -5.673 1.00 2.11 H new ATOM 0 HB2 PRO A 16 -1.081 5.619 -8.506 1.00 2.05 H new ATOM 0 HB3 PRO A 16 -0.627 4.652 -7.116 1.00 2.05 H new ATOM 0 HG2 PRO A 16 -3.233 4.791 -7.745 1.00 2.29 H new ATOM 0 HG3 PRO A 16 -2.794 4.937 -6.055 1.00 2.29 H new ATOM 0 HD2 PRO A 16 -3.432 7.160 -8.043 1.00 2.40 H new ATOM 0 HD3 PRO A 16 -3.968 7.007 -6.382 1.00 2.40 H new ATOM 244 N ASN A 17 1.613 6.706 -7.207 1.00 1.80 N ATOM 245 CA ASN A 17 2.802 6.811 -8.062 1.00 1.96 C ATOM 246 C ASN A 17 2.536 6.209 -9.461 1.00 1.98 C ATOM 247 O ASN A 17 1.664 5.350 -9.623 1.00 2.66 O ATOM 248 CB ASN A 17 3.950 6.116 -7.309 1.00 2.31 C ATOM 249 CG ASN A 17 5.229 5.962 -8.101 1.00 3.16 C ATOM 250 OD1 ASN A 17 5.511 4.908 -8.657 1.00 3.97 O ATOM 251 ND2 ASN A 17 6.039 6.984 -8.177 1.00 3.68 N ATOM 0 H ASN A 17 1.732 6.035 -6.448 1.00 1.80 H new ATOM 0 HA ASN A 17 3.071 7.850 -8.252 1.00 1.96 H new ATOM 0 HB2 ASN A 17 4.167 6.682 -6.403 1.00 2.31 H new ATOM 0 HB3 ASN A 17 3.613 5.128 -6.994 1.00 2.31 H new ATOM 0 HD21 ASN A 17 6.911 6.906 -8.701 1.00 3.68 H new ATOM 0 HD22 ASN A 17 5.800 7.860 -7.712 1.00 3.68 H new ATOM 258 N GLY A 18 3.262 6.656 -10.490 1.00 2.10 N ATOM 259 CA GLY A 18 3.074 6.199 -11.876 1.00 2.20 C ATOM 260 C GLY A 18 3.668 4.822 -12.209 1.00 2.11 C ATOM 261 O GLY A 18 3.299 4.240 -13.234 1.00 2.96 O ATOM 0 H GLY A 18 4.002 7.350 -10.387 1.00 2.10 H new ATOM 0 HA2 GLY A 18 2.005 6.175 -12.089 1.00 2.20 H new ATOM 0 HA3 GLY A 18 3.516 6.937 -12.546 1.00 2.20 H new ATOM 265 N ALA A 19 4.544 4.271 -11.359 1.00 1.67 N ATOM 266 CA ALA A 19 5.229 2.994 -11.592 1.00 1.77 C ATOM 267 C ALA A 19 4.822 1.860 -10.626 1.00 1.44 C ATOM 268 O ALA A 19 4.792 0.702 -11.051 1.00 1.84 O ATOM 269 CB ALA A 19 6.740 3.249 -11.556 1.00 2.22 C ATOM 0 H ALA A 19 4.801 4.709 -10.474 1.00 1.67 H new ATOM 0 HA ALA A 19 4.919 2.628 -12.571 1.00 1.77 H new ATOM 0 HB1 ALA A 19 7.271 2.313 -11.727 1.00 2.22 H new ATOM 0 HB2 ALA A 19 7.007 3.965 -12.334 1.00 2.22 H new ATOM 0 HB3 ALA A 19 7.018 3.651 -10.582 1.00 2.22 H new ATOM 275 N LYS A 20 4.509 2.163 -9.355 1.00 1.19 N ATOM 276 CA LYS A 20 4.150 1.180 -8.308 1.00 1.15 C ATOM 277 C LYS A 20 2.940 1.594 -7.465 1.00 0.94 C ATOM 278 O LYS A 20 2.670 2.779 -7.278 1.00 1.36 O ATOM 279 CB LYS A 20 5.353 0.892 -7.394 1.00 1.68 C ATOM 280 CG LYS A 20 6.576 0.296 -8.113 1.00 2.38 C ATOM 281 CD LYS A 20 7.595 -0.145 -7.056 1.00 2.91 C ATOM 282 CE LYS A 20 8.983 -0.498 -7.601 1.00 3.45 C ATOM 283 NZ LYS A 20 8.976 -1.700 -8.463 1.00 4.73 N ATOM 0 H LYS A 20 4.497 3.124 -9.014 1.00 1.19 H new ATOM 0 HA LYS A 20 3.865 0.272 -8.839 1.00 1.15 H new ATOM 0 HB2 LYS A 20 5.652 1.820 -6.906 1.00 1.68 H new ATOM 0 HB3 LYS A 20 5.039 0.205 -6.608 1.00 1.68 H new ATOM 0 HG2 LYS A 20 6.277 -0.553 -8.728 1.00 2.38 H new ATOM 0 HG3 LYS A 20 7.019 1.034 -8.782 1.00 2.38 H new ATOM 0 HD2 LYS A 20 7.702 0.653 -6.321 1.00 2.91 H new ATOM 0 HD3 LYS A 20 7.197 -1.012 -6.529 1.00 2.91 H new ATOM 0 HE2 LYS A 20 9.370 0.348 -8.169 1.00 3.45 H new ATOM 0 HE3 LYS A 20 9.665 -0.660 -6.766 1.00 3.45 H new ATOM 0 HZ1 LYS A 20 9.941 -1.890 -8.802 1.00 4.73 H new ATOM 0 HZ2 LYS A 20 8.634 -2.517 -7.917 1.00 4.73 H new ATOM 0 HZ3 LYS A 20 8.348 -1.540 -9.277 1.00 4.73 H new ATOM 297 N ARG A 21 2.270 0.595 -6.888 1.00 0.70 N ATOM 298 CA ARG A 21 1.264 0.680 -5.812 1.00 0.80 C ATOM 299 C ARG A 21 1.288 -0.612 -4.983 1.00 0.57 C ATOM 300 O ARG A 21 2.176 -1.441 -5.165 1.00 0.63 O ATOM 301 CB ARG A 21 -0.115 0.978 -6.438 1.00 1.29 C ATOM 302 CG ARG A 21 -0.749 -0.248 -7.113 1.00 1.34 C ATOM 303 CD ARG A 21 -1.552 0.124 -8.365 1.00 1.77 C ATOM 304 NE ARG A 21 -0.643 0.419 -9.487 1.00 2.71 N ATOM 305 CZ ARG A 21 -0.029 -0.452 -10.267 1.00 3.19 C ATOM 306 NH1 ARG A 21 -0.210 -1.739 -10.177 1.00 3.42 N ATOM 307 NH2 ARG A 21 0.801 -0.007 -11.160 1.00 4.41 N ATOM 0 H ARG A 21 2.424 -0.371 -7.178 1.00 0.70 H new ATOM 0 HA ARG A 21 1.490 1.495 -5.125 1.00 0.80 H new ATOM 0 HB2 ARG A 21 -0.787 1.346 -5.663 1.00 1.29 H new ATOM 0 HB3 ARG A 21 -0.009 1.776 -7.173 1.00 1.29 H new ATOM 0 HG2 ARG A 21 0.034 -0.956 -7.384 1.00 1.34 H new ATOM 0 HG3 ARG A 21 -1.403 -0.753 -6.402 1.00 1.34 H new ATOM 0 HD2 ARG A 21 -2.219 -0.695 -8.634 1.00 1.77 H new ATOM 0 HD3 ARG A 21 -2.179 0.991 -8.159 1.00 1.77 H new ATOM 0 HE ARG A 21 -0.469 1.405 -9.683 1.00 2.71 H new ATOM 0 HH11 ARG A 21 -0.851 -2.116 -9.479 1.00 3.42 H new ATOM 0 HH12 ARG A 21 0.289 -2.369 -10.804 1.00 3.42 H new ATOM 0 HH21 ARG A 21 0.967 0.996 -11.247 1.00 4.41 H new ATOM 0 HH22 ARG A 21 1.288 -0.660 -11.774 1.00 4.41 H new ATOM 321 N CYS A 22 0.303 -0.796 -4.106 1.00 0.57 N ATOM 322 CA CYS A 22 -0.046 -2.079 -3.498 1.00 0.55 C ATOM 323 C CYS A 22 -0.258 -3.209 -4.540 1.00 0.79 C ATOM 324 O CYS A 22 -0.211 -2.984 -5.749 1.00 1.25 O ATOM 325 CB CYS A 22 -1.288 -1.813 -2.640 1.00 0.64 C ATOM 326 SG CYS A 22 -1.179 -0.280 -1.674 1.00 0.62 S ATOM 0 H CYS A 22 -0.293 -0.032 -3.789 1.00 0.57 H new ATOM 0 HA CYS A 22 0.775 -2.453 -2.886 1.00 0.55 H new ATOM 0 HB2 CYS A 22 -2.164 -1.765 -3.287 1.00 0.64 H new ATOM 0 HB3 CYS A 22 -1.438 -2.652 -1.961 1.00 0.64 H new ATOM 0 HG CYS A 22 -1.272 -0.558 -0.407 1.00 0.62 H new ATOM 331 N GLY A 23 -0.459 -4.452 -4.106 1.00 1.66 N ATOM 332 CA GLY A 23 -0.536 -5.632 -4.987 1.00 2.03 C ATOM 333 C GLY A 23 0.842 -6.126 -5.455 1.00 2.14 C ATOM 334 O GLY A 23 1.175 -7.301 -5.289 1.00 2.69 O ATOM 0 H GLY A 23 -0.576 -4.679 -3.118 1.00 1.66 H new ATOM 0 HA2 GLY A 23 -1.045 -6.439 -4.460 1.00 2.03 H new ATOM 0 HA3 GLY A 23 -1.143 -5.388 -5.859 1.00 2.03 H new ATOM 338 N THR A 24 1.672 -5.206 -5.956 1.00 1.84 N ATOM 339 CA THR A 24 3.082 -5.433 -6.308 1.00 2.14 C ATOM 340 C THR A 24 3.938 -4.226 -5.878 1.00 1.91 C ATOM 341 O THR A 24 4.512 -3.524 -6.719 1.00 2.30 O ATOM 342 CB THR A 24 3.263 -5.773 -7.807 1.00 2.65 C ATOM 343 OG1 THR A 24 2.315 -6.716 -8.265 1.00 4.31 O ATOM 344 CG2 THR A 24 4.630 -6.410 -8.070 1.00 3.52 C ATOM 0 H THR A 24 1.372 -4.248 -6.135 1.00 1.84 H new ATOM 0 HA THR A 24 3.431 -6.308 -5.759 1.00 2.14 H new ATOM 0 HB THR A 24 3.147 -4.822 -8.327 1.00 2.65 H new ATOM 0 HG1 THR A 24 2.468 -6.898 -9.216 1.00 4.31 H new ATOM 0 HG21 THR A 24 4.727 -6.637 -9.132 1.00 3.52 H new ATOM 0 HG22 THR A 24 5.417 -5.717 -7.774 1.00 3.52 H new ATOM 0 HG23 THR A 24 4.720 -7.330 -7.492 1.00 3.52 H new ATOM 352 N CYS A 25 4.012 -3.965 -4.565 1.00 1.68 N ATOM 353 CA CYS A 25 4.972 -3.027 -3.958 1.00 1.44 C ATOM 354 C CYS A 25 6.217 -3.778 -3.456 1.00 1.51 C ATOM 355 O CYS A 25 6.332 -4.990 -3.657 1.00 2.78 O ATOM 356 CB CYS A 25 4.283 -2.218 -2.845 1.00 1.08 C ATOM 357 SG CYS A 25 4.292 -2.941 -1.197 1.00 1.00 S ATOM 0 H CYS A 25 3.397 -4.407 -3.882 1.00 1.68 H new ATOM 0 HA CYS A 25 5.315 -2.318 -4.712 1.00 1.44 H new ATOM 0 HB2 CYS A 25 4.760 -1.240 -2.790 1.00 1.08 H new ATOM 0 HB3 CYS A 25 3.246 -2.051 -3.138 1.00 1.08 H new ATOM 0 HG CYS A 25 3.679 -2.146 -0.371 1.00 1.00 H new ATOM 362 N ARG A 26 7.137 -3.096 -2.763 1.00 1.11 N ATOM 363 CA ARG A 26 8.338 -3.726 -2.182 1.00 1.45 C ATOM 364 C ARG A 26 8.022 -4.862 -1.190 1.00 1.44 C ATOM 365 O ARG A 26 8.856 -5.754 -1.028 1.00 2.01 O ATOM 366 CB ARG A 26 9.225 -2.626 -1.569 1.00 1.93 C ATOM 367 CG ARG A 26 10.601 -3.082 -1.070 1.00 2.69 C ATOM 368 CD ARG A 26 11.510 -3.583 -2.197 1.00 2.78 C ATOM 369 NE ARG A 26 12.762 -4.117 -1.645 1.00 3.43 N ATOM 370 CZ ARG A 26 12.981 -5.356 -1.252 1.00 3.65 C ATOM 371 NH1 ARG A 26 12.159 -6.333 -1.490 1.00 3.67 N ATOM 372 NH2 ARG A 26 14.039 -5.662 -0.573 1.00 4.69 N ATOM 0 H ARG A 26 7.074 -2.093 -2.587 1.00 1.11 H new ATOM 0 HA ARG A 26 8.885 -4.225 -2.982 1.00 1.45 H new ATOM 0 HB2 ARG A 26 9.370 -1.845 -2.315 1.00 1.93 H new ATOM 0 HB3 ARG A 26 8.688 -2.175 -0.735 1.00 1.93 H new ATOM 0 HG2 ARG A 26 11.089 -2.252 -0.558 1.00 2.69 H new ATOM 0 HG3 ARG A 26 10.470 -3.877 -0.336 1.00 2.69 H new ATOM 0 HD2 ARG A 26 10.998 -4.357 -2.769 1.00 2.78 H new ATOM 0 HD3 ARG A 26 11.728 -2.768 -2.887 1.00 2.78 H new ATOM 0 HE ARG A 26 13.540 -3.463 -1.557 1.00 3.43 H new ATOM 0 HH11 ARG A 26 11.295 -6.159 -2.004 1.00 3.67 H new ATOM 0 HH12 ARG A 26 12.377 -7.274 -1.163 1.00 3.67 H new ATOM 0 HH21 ARG A 26 14.718 -4.940 -0.334 1.00 4.69 H new ATOM 0 HH22 ARG A 26 14.194 -6.626 -0.276 1.00 4.69 H new ATOM 386 N GLN A 27 6.824 -4.900 -0.588 1.00 1.17 N ATOM 387 CA GLN A 27 6.315 -6.099 0.105 1.00 1.65 C ATOM 388 C GLN A 27 4.913 -6.525 -0.367 1.00 1.66 C ATOM 389 O GLN A 27 4.796 -7.559 -1.035 1.00 3.05 O ATOM 390 CB GLN A 27 6.405 -5.977 1.643 1.00 2.30 C ATOM 391 CG GLN A 27 7.855 -5.932 2.160 1.00 2.99 C ATOM 392 CD GLN A 27 7.991 -6.312 3.640 1.00 3.22 C ATOM 393 OE1 GLN A 27 7.572 -5.614 4.556 1.00 3.66 O ATOM 394 NE2 GLN A 27 8.604 -7.430 3.948 1.00 4.05 N ATOM 0 H GLN A 27 6.182 -4.107 -0.566 1.00 1.17 H new ATOM 0 HA GLN A 27 6.984 -6.910 -0.184 1.00 1.65 H new ATOM 0 HB2 GLN A 27 5.884 -5.074 1.961 1.00 2.30 H new ATOM 0 HB3 GLN A 27 5.888 -6.821 2.100 1.00 2.30 H new ATOM 0 HG2 GLN A 27 8.466 -6.608 1.562 1.00 2.99 H new ATOM 0 HG3 GLN A 27 8.253 -4.928 2.013 1.00 2.99 H new ATOM 0 HE21 GLN A 27 8.965 -8.034 3.209 1.00 4.05 H new ATOM 0 HE22 GLN A 27 8.720 -7.695 4.926 1.00 4.05 H new ATOM 403 N PHE A 28 3.863 -5.759 -0.034 1.00 0.91 N ATOM 404 CA PHE A 28 2.447 -6.185 -0.036 1.00 0.74 C ATOM 405 C PHE A 28 2.181 -7.478 0.778 1.00 0.84 C ATOM 406 O PHE A 28 3.108 -8.157 1.232 1.00 1.42 O ATOM 407 CB PHE A 28 1.927 -6.250 -1.485 1.00 0.87 C ATOM 408 CG PHE A 28 0.436 -6.497 -1.639 1.00 0.72 C ATOM 409 CD1 PHE A 28 -0.490 -5.518 -1.236 1.00 1.61 C ATOM 410 CD2 PHE A 28 -0.035 -7.702 -2.195 1.00 1.98 C ATOM 411 CE1 PHE A 28 -1.867 -5.704 -1.450 1.00 1.62 C ATOM 412 CE2 PHE A 28 -1.411 -7.899 -2.397 1.00 2.27 C ATOM 413 CZ PHE A 28 -2.324 -6.890 -2.045 1.00 1.33 C ATOM 0 H PHE A 28 3.977 -4.788 0.256 1.00 0.91 H new ATOM 0 HA PHE A 28 1.870 -5.429 0.497 1.00 0.74 H new ATOM 0 HB2 PHE A 28 2.175 -5.313 -1.983 1.00 0.87 H new ATOM 0 HB3 PHE A 28 2.464 -7.041 -2.009 1.00 0.87 H new ATOM 0 HD1 PHE A 28 -0.140 -4.615 -0.758 1.00 1.61 H new ATOM 0 HD2 PHE A 28 0.665 -8.478 -2.467 1.00 1.98 H new ATOM 0 HE1 PHE A 28 -2.570 -4.938 -1.158 1.00 1.62 H new ATOM 0 HE2 PHE A 28 -1.767 -8.825 -2.823 1.00 2.27 H new ATOM 0 HZ PHE A 28 -3.379 -7.028 -2.233 1.00 1.33 H new ATOM 423 N ARG A 29 0.908 -7.835 0.997 1.00 0.70 N ATOM 424 CA ARG A 29 0.509 -9.090 1.651 1.00 0.76 C ATOM 425 C ARG A 29 -0.742 -9.684 0.970 1.00 0.78 C ATOM 426 O ARG A 29 -1.835 -9.149 1.139 1.00 0.87 O ATOM 427 CB ARG A 29 0.304 -8.805 3.150 1.00 0.83 C ATOM 428 CG ARG A 29 0.185 -10.055 4.020 1.00 1.27 C ATOM 429 CD ARG A 29 1.475 -10.884 4.010 1.00 1.94 C ATOM 430 NE ARG A 29 1.416 -11.947 5.017 1.00 2.52 N ATOM 431 CZ ARG A 29 2.420 -12.648 5.496 1.00 3.48 C ATOM 432 NH1 ARG A 29 3.645 -12.484 5.092 1.00 4.42 N ATOM 433 NH2 ARG A 29 2.173 -13.536 6.406 1.00 4.03 N ATOM 0 H ARG A 29 0.116 -7.254 0.722 1.00 0.70 H new ATOM 0 HA ARG A 29 1.287 -9.847 1.550 1.00 0.76 H new ATOM 0 HB2 ARG A 29 1.139 -8.204 3.511 1.00 0.83 H new ATOM 0 HB3 ARG A 29 -0.597 -8.204 3.273 1.00 0.83 H new ATOM 0 HG2 ARG A 29 -0.051 -9.764 5.043 1.00 1.27 H new ATOM 0 HG3 ARG A 29 -0.643 -10.668 3.664 1.00 1.27 H new ATOM 0 HD2 ARG A 29 1.625 -11.320 3.022 1.00 1.94 H new ATOM 0 HD3 ARG A 29 2.330 -10.237 4.206 1.00 1.94 H new ATOM 0 HE ARG A 29 0.492 -12.168 5.388 1.00 2.52 H new ATOM 0 HH11 ARG A 29 3.857 -11.789 4.376 1.00 4.42 H new ATOM 0 HH12 ARG A 29 4.394 -13.050 5.491 1.00 4.42 H new ATOM 0 HH21 ARG A 29 1.218 -13.678 6.734 1.00 4.03 H new ATOM 0 HH22 ARG A 29 2.934 -14.093 6.794 1.00 4.03 H new ATOM 447 N PRO A 30 -0.624 -10.762 0.175 1.00 0.88 N ATOM 448 CA PRO A 30 -1.749 -11.268 -0.613 1.00 0.95 C ATOM 449 C PRO A 30 -2.867 -11.906 0.246 1.00 1.04 C ATOM 450 O PRO A 30 -2.599 -12.379 1.356 1.00 1.15 O ATOM 451 CB PRO A 30 -1.133 -12.250 -1.615 1.00 1.14 C ATOM 452 CG PRO A 30 0.143 -12.723 -0.922 1.00 1.53 C ATOM 453 CD PRO A 30 0.594 -11.488 -0.146 1.00 1.12 C ATOM 0 HA PRO A 30 -2.265 -10.453 -1.119 1.00 0.95 H new ATOM 0 HB2 PRO A 30 -1.806 -13.081 -1.826 1.00 1.14 H new ATOM 0 HB3 PRO A 30 -0.916 -11.766 -2.567 1.00 1.14 H new ATOM 0 HG2 PRO A 30 -0.047 -13.568 -0.260 1.00 1.53 H new ATOM 0 HG3 PRO A 30 0.897 -13.045 -1.641 1.00 1.53 H new ATOM 0 HD2 PRO A 30 1.133 -11.769 0.759 1.00 1.12 H new ATOM 0 HD3 PRO A 30 1.270 -10.875 -0.743 1.00 1.12 H new ATOM 461 N PRO A 31 -4.118 -11.958 -0.257 1.00 1.17 N ATOM 462 CA PRO A 31 -4.559 -11.407 -1.544 1.00 1.28 C ATOM 463 C PRO A 31 -4.758 -9.878 -1.554 1.00 1.21 C ATOM 464 O PRO A 31 -4.537 -9.263 -2.596 1.00 1.40 O ATOM 465 CB PRO A 31 -5.873 -12.134 -1.850 1.00 1.58 C ATOM 466 CG PRO A 31 -6.447 -12.447 -0.471 1.00 1.87 C ATOM 467 CD PRO A 31 -5.192 -12.737 0.348 1.00 1.39 C ATOM 0 HA PRO A 31 -3.788 -11.566 -2.298 1.00 1.28 H new ATOM 0 HB2 PRO A 31 -6.550 -11.509 -2.432 1.00 1.58 H new ATOM 0 HB3 PRO A 31 -5.702 -13.042 -2.428 1.00 1.58 H new ATOM 0 HG2 PRO A 31 -7.012 -11.607 -0.066 1.00 1.87 H new ATOM 0 HG3 PRO A 31 -7.122 -13.302 -0.497 1.00 1.87 H new ATOM 0 HD2 PRO A 31 -5.335 -12.456 1.391 1.00 1.39 H new ATOM 0 HD3 PRO A 31 -4.956 -13.801 0.334 1.00 1.39 H new ATOM 475 N SER A 32 -5.147 -9.260 -0.432 1.00 1.08 N ATOM 476 CA SER A 32 -5.657 -7.875 -0.377 1.00 1.15 C ATOM 477 C SER A 32 -5.265 -7.140 0.924 1.00 0.94 C ATOM 478 O SER A 32 -6.072 -6.432 1.525 1.00 0.97 O ATOM 479 CB SER A 32 -7.182 -7.876 -0.573 1.00 1.47 C ATOM 480 OG SER A 32 -7.564 -8.466 -1.810 1.00 2.64 O ATOM 0 H SER A 32 -5.118 -9.712 0.482 1.00 1.08 H new ATOM 0 HA SER A 32 -5.186 -7.321 -1.189 1.00 1.15 H new ATOM 0 HB2 SER A 32 -7.652 -8.419 0.247 1.00 1.47 H new ATOM 0 HB3 SER A 32 -7.553 -6.852 -0.531 1.00 1.47 H new ATOM 0 HG SER A 32 -8.540 -8.448 -1.894 1.00 2.64 H new ATOM 486 N SER A 33 -4.029 -7.322 1.396 1.00 0.81 N ATOM 487 CA SER A 33 -3.507 -6.808 2.675 1.00 0.65 C ATOM 488 C SER A 33 -2.092 -6.221 2.539 1.00 0.47 C ATOM 489 O SER A 33 -1.476 -6.255 1.479 1.00 0.52 O ATOM 490 CB SER A 33 -3.495 -7.940 3.709 1.00 0.70 C ATOM 491 OG SER A 33 -4.807 -8.287 4.110 1.00 0.99 O ATOM 0 H SER A 33 -3.330 -7.855 0.878 1.00 0.81 H new ATOM 0 HA SER A 33 -4.164 -6.000 2.998 1.00 0.65 H new ATOM 0 HB2 SER A 33 -2.998 -8.814 3.288 1.00 0.70 H new ATOM 0 HB3 SER A 33 -2.916 -7.633 4.580 1.00 0.70 H new ATOM 0 HG SER A 33 -4.767 -9.012 4.768 1.00 0.99 H new ATOM 497 N CYS A 34 -1.540 -5.688 3.629 1.00 0.49 N ATOM 498 CA CYS A 34 -0.196 -5.114 3.695 1.00 0.55 C ATOM 499 C CYS A 34 0.551 -5.477 4.991 1.00 0.78 C ATOM 500 O CYS A 34 -0.045 -5.938 5.971 1.00 1.07 O ATOM 501 CB CYS A 34 -0.369 -3.609 3.529 1.00 0.57 C ATOM 502 SG CYS A 34 1.165 -2.683 3.475 1.00 0.69 S ATOM 0 H CYS A 34 -2.033 -5.642 4.521 1.00 0.49 H new ATOM 0 HA CYS A 34 0.432 -5.527 2.905 1.00 0.55 H new ATOM 0 HB2 CYS A 34 -0.925 -3.420 2.611 1.00 0.57 H new ATOM 0 HB3 CYS A 34 -0.976 -3.233 4.353 1.00 0.57 H new ATOM 0 HG CYS A 34 1.007 -1.623 2.739 1.00 0.69 H new ATOM 507 N ILE A 35 1.868 -5.254 4.982 1.00 1.09 N ATOM 508 CA ILE A 35 2.764 -5.354 6.152 1.00 1.46 C ATOM 509 C ILE A 35 3.025 -3.961 6.752 1.00 1.52 C ATOM 510 O ILE A 35 3.168 -3.826 7.970 1.00 1.89 O ATOM 511 CB ILE A 35 4.068 -6.107 5.775 1.00 1.74 C ATOM 512 CG1 ILE A 35 3.738 -7.583 5.446 1.00 2.01 C ATOM 513 CG2 ILE A 35 5.113 -6.028 6.906 1.00 2.52 C ATOM 514 CD1 ILE A 35 4.922 -8.425 4.949 1.00 2.44 C ATOM 0 H ILE A 35 2.364 -4.989 4.131 1.00 1.09 H new ATOM 0 HA ILE A 35 2.278 -5.942 6.930 1.00 1.46 H new ATOM 0 HB ILE A 35 4.500 -5.627 4.897 1.00 1.74 H new ATOM 0 HG12 ILE A 35 3.328 -8.054 6.339 1.00 2.01 H new ATOM 0 HG13 ILE A 35 2.956 -7.603 4.687 1.00 2.01 H new ATOM 0 HG21 ILE A 35 6.013 -6.566 6.608 1.00 2.52 H new ATOM 0 HG22 ILE A 35 5.361 -4.984 7.100 1.00 2.52 H new ATOM 0 HG23 ILE A 35 4.704 -6.478 7.811 1.00 2.52 H new ATOM 0 HD11 ILE A 35 4.586 -9.442 4.747 1.00 2.44 H new ATOM 0 HD12 ILE A 35 5.322 -7.987 4.035 1.00 2.44 H new ATOM 0 HD13 ILE A 35 5.700 -8.445 5.712 1.00 2.44 H new ATOM 526 N THR A 36 3.020 -2.910 5.926 1.00 1.32 N ATOM 527 CA THR A 36 3.070 -1.521 6.397 1.00 1.50 C ATOM 528 C THR A 36 1.740 -1.147 7.039 1.00 1.64 C ATOM 529 O THR A 36 1.713 -0.722 8.196 1.00 2.16 O ATOM 530 CB THR A 36 3.374 -0.544 5.250 1.00 1.57 C ATOM 531 OG1 THR A 36 4.539 -0.946 4.578 1.00 1.79 O ATOM 532 CG2 THR A 36 3.612 0.884 5.743 1.00 2.28 C ATOM 0 H THR A 36 2.981 -2.998 4.911 1.00 1.32 H new ATOM 0 HA THR A 36 3.874 -1.447 7.129 1.00 1.50 H new ATOM 0 HB THR A 36 2.502 -0.557 4.597 1.00 1.57 H new ATOM 0 HG1 THR A 36 4.296 -1.387 3.737 1.00 1.79 H new ATOM 0 HG21 THR A 36 3.822 1.532 4.892 1.00 2.28 H new ATOM 0 HG22 THR A 36 2.723 1.243 6.262 1.00 2.28 H new ATOM 0 HG23 THR A 36 4.461 0.896 6.427 1.00 2.28 H new ATOM 540 N VAL A 37 0.628 -1.323 6.315 1.00 1.35 N ATOM 541 CA VAL A 37 -0.666 -0.725 6.674 1.00 1.41 C ATOM 542 C VAL A 37 -1.687 -1.730 7.219 1.00 1.33 C ATOM 543 O VAL A 37 -1.741 -2.891 6.805 1.00 1.17 O ATOM 544 CB VAL A 37 -1.239 0.139 5.533 1.00 1.42 C ATOM 545 CG1 VAL A 37 -0.205 1.133 4.999 1.00 2.66 C ATOM 546 CG2 VAL A 37 -1.734 -0.633 4.320 1.00 2.21 C ATOM 0 H VAL A 37 0.599 -1.884 5.464 1.00 1.35 H new ATOM 0 HA VAL A 37 -0.457 -0.058 7.510 1.00 1.41 H new ATOM 0 HB VAL A 37 -2.087 0.631 6.010 1.00 1.42 H new ATOM 0 HG11 VAL A 37 -0.648 1.723 4.196 1.00 2.66 H new ATOM 0 HG12 VAL A 37 0.112 1.796 5.804 1.00 2.66 H new ATOM 0 HG13 VAL A 37 0.658 0.589 4.616 1.00 2.66 H new ATOM 0 HG21 VAL A 37 -2.117 0.065 3.576 1.00 2.21 H new ATOM 0 HG22 VAL A 37 -0.911 -1.205 3.892 1.00 2.21 H new ATOM 0 HG23 VAL A 37 -2.530 -1.314 4.622 1.00 2.21 H new ATOM 556 N GLU A 38 -2.518 -1.267 8.151 1.00 1.51 N ATOM 557 CA GLU A 38 -3.567 -2.067 8.788 1.00 1.52 C ATOM 558 C GLU A 38 -4.615 -2.535 7.766 1.00 1.37 C ATOM 559 O GLU A 38 -5.028 -1.780 6.882 1.00 1.50 O ATOM 560 CB GLU A 38 -4.165 -1.250 9.934 1.00 1.94 C ATOM 561 CG GLU A 38 -5.099 -2.054 10.850 1.00 2.04 C ATOM 562 CD GLU A 38 -5.606 -1.206 12.026 1.00 2.70 C ATOM 563 OE1 GLU A 38 -6.360 -0.231 11.793 1.00 3.81 O ATOM 564 OE2 GLU A 38 -5.273 -1.501 13.199 1.00 3.14 O ATOM 0 H GLU A 38 -2.482 -0.307 8.492 1.00 1.51 H new ATOM 0 HA GLU A 38 -3.146 -2.983 9.202 1.00 1.52 H new ATOM 0 HB2 GLU A 38 -3.354 -0.835 10.533 1.00 1.94 H new ATOM 0 HB3 GLU A 38 -4.717 -0.408 9.517 1.00 1.94 H new ATOM 0 HG2 GLU A 38 -5.948 -2.421 10.273 1.00 2.04 H new ATOM 0 HG3 GLU A 38 -4.571 -2.928 11.232 1.00 2.04 H new ATOM 571 N SER A 39 -4.981 -3.816 7.853 1.00 1.24 N ATOM 572 CA SER A 39 -5.482 -4.597 6.713 1.00 1.21 C ATOM 573 C SER A 39 -6.797 -5.345 7.000 1.00 1.83 C ATOM 574 O SER A 39 -7.071 -5.656 8.167 1.00 2.27 O ATOM 575 CB SER A 39 -4.379 -5.579 6.322 1.00 1.53 C ATOM 576 OG SER A 39 -3.329 -4.894 5.665 1.00 2.69 O ATOM 0 H SER A 39 -4.939 -4.347 8.723 1.00 1.24 H new ATOM 0 HA SER A 39 -5.722 -3.910 5.901 1.00 1.21 H new ATOM 0 HB2 SER A 39 -3.996 -6.081 7.211 1.00 1.53 H new ATOM 0 HB3 SER A 39 -4.784 -6.352 5.669 1.00 1.53 H new ATOM 0 HG SER A 39 -2.920 -4.252 6.283 1.00 2.69 H new ATOM 582 N PRO A 40 -7.620 -5.676 5.978 1.00 2.11 N ATOM 583 CA PRO A 40 -7.365 -5.573 4.530 1.00 1.89 C ATOM 584 C PRO A 40 -7.456 -4.150 3.945 1.00 1.58 C ATOM 585 O PRO A 40 -7.970 -3.218 4.583 1.00 1.86 O ATOM 586 CB PRO A 40 -8.391 -6.511 3.879 1.00 2.60 C ATOM 587 CG PRO A 40 -9.575 -6.440 4.837 1.00 2.94 C ATOM 588 CD PRO A 40 -8.891 -6.356 6.199 1.00 2.86 C ATOM 0 HA PRO A 40 -6.331 -5.851 4.325 1.00 1.89 H new ATOM 0 HB2 PRO A 40 -8.662 -6.180 2.877 1.00 2.60 H new ATOM 0 HB3 PRO A 40 -8.007 -7.527 3.786 1.00 2.60 H new ATOM 0 HG2 PRO A 40 -10.202 -5.570 4.643 1.00 2.94 H new ATOM 0 HG3 PRO A 40 -10.215 -7.319 4.757 1.00 2.94 H new ATOM 0 HD2 PRO A 40 -9.507 -5.806 6.910 1.00 2.86 H new ATOM 0 HD3 PRO A 40 -8.732 -7.350 6.616 1.00 2.86 H new ATOM 596 N ILE A 41 -6.943 -3.999 2.719 1.00 1.28 N ATOM 597 CA ILE A 41 -6.783 -2.739 1.976 1.00 1.25 C ATOM 598 C ILE A 41 -7.158 -2.857 0.489 1.00 1.20 C ATOM 599 O ILE A 41 -7.426 -3.946 -0.020 1.00 1.20 O ATOM 600 CB ILE A 41 -5.334 -2.202 2.094 1.00 1.24 C ATOM 601 CG1 ILE A 41 -4.272 -3.073 1.373 1.00 1.75 C ATOM 602 CG2 ILE A 41 -4.943 -1.979 3.560 1.00 2.89 C ATOM 603 CD1 ILE A 41 -2.965 -2.317 1.116 1.00 2.52 C ATOM 0 H ILE A 41 -6.607 -4.800 2.185 1.00 1.28 H new ATOM 0 HA ILE A 41 -7.479 -2.038 2.437 1.00 1.25 H new ATOM 0 HB ILE A 41 -5.340 -1.245 1.573 1.00 1.24 H new ATOM 0 HG12 ILE A 41 -4.063 -3.957 1.975 1.00 1.75 H new ATOM 0 HG13 ILE A 41 -4.678 -3.422 0.424 1.00 1.75 H new ATOM 0 HG21 ILE A 41 -3.921 -1.602 3.611 1.00 2.89 H new ATOM 0 HG22 ILE A 41 -5.620 -1.254 4.011 1.00 2.89 H new ATOM 0 HG23 ILE A 41 -5.009 -2.923 4.102 1.00 2.89 H new ATOM 0 HD11 ILE A 41 -2.258 -2.974 0.609 1.00 2.52 H new ATOM 0 HD12 ILE A 41 -3.165 -1.447 0.490 1.00 2.52 H new ATOM 0 HD13 ILE A 41 -2.541 -1.991 2.066 1.00 2.52 H new ATOM 615 N SER A 42 -7.106 -1.730 -0.224 1.00 1.22 N ATOM 616 CA SER A 42 -7.079 -1.676 -1.690 1.00 1.13 C ATOM 617 C SER A 42 -5.795 -2.289 -2.267 1.00 1.06 C ATOM 618 O SER A 42 -4.693 -1.850 -1.941 1.00 1.11 O ATOM 619 CB SER A 42 -7.145 -0.207 -2.121 1.00 1.16 C ATOM 620 OG SER A 42 -7.238 -0.073 -3.528 1.00 1.48 O ATOM 0 H SER A 42 -7.081 -0.807 0.210 1.00 1.22 H new ATOM 0 HA SER A 42 -7.928 -2.248 -2.065 1.00 1.13 H new ATOM 0 HB2 SER A 42 -8.006 0.270 -1.653 1.00 1.16 H new ATOM 0 HB3 SER A 42 -6.258 0.316 -1.764 1.00 1.16 H new ATOM 0 HG SER A 42 -7.280 0.877 -3.764 1.00 1.48 H new ATOM 626 N GLU A 43 -5.904 -3.204 -3.233 1.00 1.23 N ATOM 627 CA GLU A 43 -4.748 -3.666 -4.027 1.00 1.45 C ATOM 628 C GLU A 43 -4.249 -2.621 -5.051 1.00 1.49 C ATOM 629 O GLU A 43 -3.224 -2.822 -5.699 1.00 1.88 O ATOM 630 CB GLU A 43 -5.026 -5.033 -4.671 1.00 1.99 C ATOM 631 CG GLU A 43 -6.225 -5.017 -5.627 1.00 2.28 C ATOM 632 CD GLU A 43 -6.350 -6.313 -6.439 1.00 3.04 C ATOM 633 OE1 GLU A 43 -6.261 -6.246 -7.689 1.00 3.62 O ATOM 634 OE2 GLU A 43 -6.565 -7.405 -5.849 1.00 4.00 O ATOM 0 H GLU A 43 -6.786 -3.647 -3.491 1.00 1.23 H new ATOM 0 HA GLU A 43 -3.923 -3.794 -3.327 1.00 1.45 H new ATOM 0 HB2 GLU A 43 -4.139 -5.358 -5.216 1.00 1.99 H new ATOM 0 HB3 GLU A 43 -5.205 -5.768 -3.886 1.00 1.99 H new ATOM 0 HG2 GLU A 43 -7.139 -4.862 -5.054 1.00 2.28 H new ATOM 0 HG3 GLU A 43 -6.129 -4.173 -6.310 1.00 2.28 H new ATOM 641 N ASN A 44 -4.926 -1.474 -5.157 1.00 1.41 N ATOM 642 CA ASN A 44 -4.483 -0.273 -5.873 1.00 1.72 C ATOM 643 C ASN A 44 -4.090 0.876 -4.912 1.00 1.76 C ATOM 644 O ASN A 44 -3.859 1.995 -5.369 1.00 2.37 O ATOM 645 CB ASN A 44 -5.557 0.134 -6.904 1.00 1.87 C ATOM 646 CG ASN A 44 -5.657 -0.858 -8.050 1.00 3.05 C ATOM 647 OD1 ASN A 44 -4.962 -0.744 -9.052 1.00 3.84 O ATOM 648 ND2 ASN A 44 -6.491 -1.867 -7.939 1.00 4.18 N ATOM 0 H ASN A 44 -5.842 -1.351 -4.725 1.00 1.41 H new ATOM 0 HA ASN A 44 -3.566 -0.503 -6.416 1.00 1.72 H new ATOM 0 HB2 ASN A 44 -6.524 0.212 -6.407 1.00 1.87 H new ATOM 0 HB3 ASN A 44 -5.322 1.122 -7.300 1.00 1.87 H new ATOM 0 HD21 ASN A 44 -6.560 -2.556 -8.688 1.00 4.18 H new ATOM 0 HD22 ASN A 44 -7.069 -1.961 -7.104 1.00 4.18 H new ATOM 655 N GLY A 45 -4.021 0.621 -3.595 1.00 1.65 N ATOM 656 CA GLY A 45 -3.936 1.632 -2.531 1.00 1.89 C ATOM 657 C GLY A 45 -2.848 2.696 -2.700 1.00 1.51 C ATOM 658 O GLY A 45 -3.181 3.876 -2.681 1.00 2.27 O ATOM 0 H GLY A 45 -4.023 -0.331 -3.230 1.00 1.65 H new ATOM 0 HA2 GLY A 45 -4.900 2.135 -2.458 1.00 1.89 H new ATOM 0 HA3 GLY A 45 -3.771 1.120 -1.583 1.00 1.89 H new ATOM 662 N TRP A 46 -1.609 2.257 -2.946 1.00 1.28 N ATOM 663 CA TRP A 46 -0.348 3.019 -3.010 1.00 2.06 C ATOM 664 C TRP A 46 0.068 3.736 -1.722 1.00 1.70 C ATOM 665 O TRP A 46 -0.710 4.487 -1.144 1.00 1.80 O ATOM 666 CB TRP A 46 -0.334 4.036 -4.155 1.00 3.19 C ATOM 667 CG TRP A 46 0.930 4.845 -4.182 1.00 4.40 C ATOM 668 CD1 TRP A 46 2.128 4.356 -4.549 1.00 5.17 C ATOM 669 CD2 TRP A 46 1.206 6.172 -3.620 1.00 5.20 C ATOM 670 NE1 TRP A 46 3.118 5.259 -4.253 1.00 6.23 N ATOM 671 CE2 TRP A 46 2.613 6.401 -3.675 1.00 6.32 C ATOM 672 CE3 TRP A 46 0.425 7.177 -3.008 1.00 5.34 C ATOM 673 CZ2 TRP A 46 3.214 7.560 -3.161 1.00 7.38 C ATOM 674 CZ3 TRP A 46 1.016 8.343 -2.478 1.00 6.53 C ATOM 675 CH2 TRP A 46 2.408 8.535 -2.551 1.00 7.48 C ATOM 0 H TRP A 46 -1.443 1.266 -3.123 1.00 1.28 H new ATOM 0 HA TRP A 46 0.386 2.232 -3.185 1.00 2.06 H new ATOM 0 HB2 TRP A 46 -0.448 3.513 -5.104 1.00 3.19 H new ATOM 0 HB3 TRP A 46 -1.189 4.705 -4.055 1.00 3.19 H new ATOM 0 HD1 TRP A 46 2.288 3.392 -5.010 1.00 5.17 H new ATOM 0 HE1 TRP A 46 4.109 5.103 -4.439 1.00 6.23 H new ATOM 0 HE3 TRP A 46 -0.646 7.050 -2.945 1.00 5.34 H new ATOM 0 HZ2 TRP A 46 4.282 7.700 -3.234 1.00 7.38 H new ATOM 0 HZ3 TRP A 46 0.395 9.094 -2.013 1.00 6.53 H new ATOM 0 HH2 TRP A 46 2.855 9.428 -2.140 1.00 7.48 H new ATOM 686 N CYS A 47 1.347 3.616 -1.350 1.00 1.62 N ATOM 687 CA CYS A 47 1.952 4.395 -0.277 1.00 1.41 C ATOM 688 C CYS A 47 3.388 4.854 -0.568 1.00 1.70 C ATOM 689 O CYS A 47 4.065 4.362 -1.478 1.00 2.14 O ATOM 690 CB CYS A 47 1.905 3.541 0.979 1.00 1.14 C ATOM 691 SG CYS A 47 3.379 2.567 1.292 1.00 1.00 S ATOM 0 H CYS A 47 1.995 2.966 -1.795 1.00 1.62 H new ATOM 0 HA CYS A 47 1.385 5.319 -0.162 1.00 1.41 H new ATOM 0 HB2 CYS A 47 1.729 4.192 1.836 1.00 1.14 H new ATOM 0 HB3 CYS A 47 1.051 2.867 0.910 1.00 1.14 H new ATOM 0 HG CYS A 47 3.223 1.884 2.387 1.00 1.00 H new ATOM 696 N ARG A 48 3.878 5.777 0.269 1.00 1.66 N ATOM 697 CA ARG A 48 5.246 6.322 0.211 1.00 2.08 C ATOM 698 C ARG A 48 6.261 5.574 1.085 1.00 2.07 C ATOM 699 O ARG A 48 7.378 6.059 1.274 1.00 2.58 O ATOM 700 CB ARG A 48 5.243 7.847 0.413 1.00 2.49 C ATOM 701 CG ARG A 48 4.721 8.306 1.783 1.00 2.92 C ATOM 702 CD ARG A 48 4.873 9.826 1.881 1.00 3.53 C ATOM 703 NE ARG A 48 4.230 10.390 3.083 1.00 4.82 N ATOM 704 CZ ARG A 48 4.336 11.638 3.497 1.00 5.82 C ATOM 705 NH1 ARG A 48 5.220 12.452 2.997 1.00 6.07 N ATOM 706 NH2 ARG A 48 3.526 12.086 4.407 1.00 7.12 N ATOM 0 H ARG A 48 3.323 6.177 1.025 1.00 1.66 H new ATOM 0 HA ARG A 48 5.612 6.139 -0.799 1.00 2.08 H new ATOM 0 HB2 ARG A 48 6.259 8.220 0.281 1.00 2.49 H new ATOM 0 HB3 ARG A 48 4.632 8.303 -0.366 1.00 2.49 H new ATOM 0 HG2 ARG A 48 3.676 8.022 1.904 1.00 2.92 H new ATOM 0 HG3 ARG A 48 5.278 7.818 2.583 1.00 2.92 H new ATOM 0 HD2 ARG A 48 5.933 10.081 1.889 1.00 3.53 H new ATOM 0 HD3 ARG A 48 4.441 10.287 0.993 1.00 3.53 H new ATOM 0 HE ARG A 48 3.654 9.761 3.642 1.00 4.82 H new ATOM 0 HH11 ARG A 48 5.854 12.130 2.265 1.00 6.07 H new ATOM 0 HH12 ARG A 48 5.279 13.412 3.337 1.00 6.07 H new ATOM 0 HH21 ARG A 48 2.811 11.474 4.799 1.00 7.12 H new ATOM 0 HH22 ARG A 48 3.605 13.050 4.730 1.00 7.12 H new ATOM 720 N LEU A 49 5.899 4.391 1.591 1.00 1.67 N ATOM 721 CA LEU A 49 6.816 3.507 2.313 1.00 1.81 C ATOM 722 C LEU A 49 7.420 2.448 1.381 1.00 1.78 C ATOM 723 O LEU A 49 8.647 2.348 1.296 1.00 2.85 O ATOM 724 CB LEU A 49 6.090 2.927 3.544 1.00 2.76 C ATOM 725 CG LEU A 49 6.982 2.433 4.701 1.00 3.59 C ATOM 726 CD1 LEU A 49 7.688 1.111 4.419 1.00 5.12 C ATOM 727 CD2 LEU A 49 8.026 3.473 5.111 1.00 3.70 C ATOM 0 H LEU A 49 4.953 4.018 1.510 1.00 1.67 H new ATOM 0 HA LEU A 49 7.673 4.070 2.681 1.00 1.81 H new ATOM 0 HB2 LEU A 49 5.417 3.691 3.934 1.00 2.76 H new ATOM 0 HB3 LEU A 49 5.469 2.095 3.213 1.00 2.76 H new ATOM 0 HG LEU A 49 6.284 2.269 5.522 1.00 3.59 H new ATOM 0 HD11 LEU A 49 8.295 0.832 5.280 1.00 5.12 H new ATOM 0 HD12 LEU A 49 6.946 0.335 4.231 1.00 5.12 H new ATOM 0 HD13 LEU A 49 8.328 1.220 3.544 1.00 5.12 H new ATOM 0 HD21 LEU A 49 8.630 3.080 5.929 1.00 3.70 H new ATOM 0 HD22 LEU A 49 8.669 3.698 4.260 1.00 3.70 H new ATOM 0 HD23 LEU A 49 7.524 4.384 5.437 1.00 3.70 H new ATOM 739 N TYR A 50 6.588 1.730 0.614 1.00 1.40 N ATOM 740 CA TYR A 50 7.032 0.641 -0.279 1.00 1.97 C ATOM 741 C TYR A 50 6.701 0.804 -1.773 1.00 3.67 C ATOM 742 O TYR A 50 7.069 -0.066 -2.571 1.00 4.63 O ATOM 743 CB TYR A 50 6.527 -0.702 0.269 1.00 1.86 C ATOM 744 CG TYR A 50 7.234 -1.276 1.490 1.00 3.39 C ATOM 745 CD1 TYR A 50 8.608 -1.055 1.746 1.00 5.17 C ATOM 746 CD2 TYR A 50 6.509 -2.136 2.333 1.00 4.15 C ATOM 747 CE1 TYR A 50 9.243 -1.691 2.828 1.00 7.16 C ATOM 748 CE2 TYR A 50 7.135 -2.762 3.424 1.00 6.10 C ATOM 749 CZ TYR A 50 8.512 -2.563 3.658 1.00 7.49 C ATOM 750 OH TYR A 50 9.144 -3.264 4.633 1.00 9.54 O ATOM 0 H TYR A 50 5.580 1.887 0.593 1.00 1.40 H new ATOM 0 HA TYR A 50 8.121 0.681 -0.267 1.00 1.97 H new ATOM 0 HB2 TYR A 50 5.471 -0.589 0.514 1.00 1.86 H new ATOM 0 HB3 TYR A 50 6.591 -1.437 -0.533 1.00 1.86 H new ATOM 0 HD1 TYR A 50 9.173 -0.393 1.106 1.00 5.17 H new ATOM 0 HD2 TYR A 50 5.462 -2.317 2.140 1.00 4.15 H new ATOM 0 HE1 TYR A 50 10.290 -1.511 3.022 1.00 7.16 H new ATOM 0 HE2 TYR A 50 6.562 -3.396 4.084 1.00 6.10 H new ATOM 0 HH TYR A 50 8.691 -4.123 4.764 1.00 9.54 H new