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 42 SER OG : rot -93:sc= 0.18 USER MOD Set 1.2: A 44 ASN : amide:sc= 0.221 K(o=0.4,f=-3.1!) USER MOD Set 2.1: A 27 GLN : amide:sc= 0.72 K(o=2,f=0.54) USER MOD Set 2.2: A 50 TYR OH : rot -160:sc= 1.26 USER MOD Single : A 6 SER OG : rot 23:sc= 0.0548 USER MOD Single : A 7 HIS : no HD1:sc= -0.716 K(o=-0.72,f=-0.14) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.72 K(o=0.72,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.625 K(o=0.62,f=-0.54) USER MOD Single : A 20 LYS NZ :NH3+ 140:sc= 0.666 (180deg=-0.158) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.621! USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= 0.193 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 170:sc= 0.485! USER MOD Single : A 36 THR OG1 : rot 132:sc= 1.52 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot -26:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 1.625 3.886 10.161 1.00 2.44 N ATOM 88 CA SER A 6 0.326 4.570 10.091 1.00 2.52 C ATOM 89 C SER A 6 -0.208 4.621 8.645 1.00 2.02 C ATOM 90 O SER A 6 0.441 5.137 7.730 1.00 1.94 O ATOM 91 CB SER A 6 0.421 5.962 10.716 1.00 3.04 C ATOM 92 OG SER A 6 0.819 5.879 12.072 1.00 3.04 O ATOM 0 HA SER A 6 -0.396 3.994 10.670 1.00 2.52 H new ATOM 0 HB2 SER A 6 1.136 6.567 10.159 1.00 3.04 H new ATOM 0 HB3 SER A 6 -0.544 6.464 10.646 1.00 3.04 H new ATOM 0 HG SER A 6 1.287 5.032 12.224 1.00 3.04 H new ATOM 98 N HIS A 7 -1.406 4.064 8.442 1.00 1.92 N ATOM 99 CA HIS A 7 -1.930 3.545 7.167 1.00 1.75 C ATOM 100 C HIS A 7 -2.230 4.568 6.065 1.00 2.15 C ATOM 101 O HIS A 7 -2.492 4.128 4.952 1.00 2.94 O ATOM 102 CB HIS A 7 -3.188 2.701 7.453 1.00 2.16 C ATOM 103 CG HIS A 7 -4.381 3.514 7.900 1.00 2.41 C ATOM 104 ND1 HIS A 7 -4.806 3.682 9.223 1.00 3.10 N ATOM 105 CD2 HIS A 7 -5.161 4.280 7.086 1.00 2.79 C ATOM 106 CE1 HIS A 7 -5.823 4.564 9.169 1.00 3.26 C ATOM 107 NE2 HIS A 7 -6.048 4.940 7.903 1.00 3.30 N ATOM 0 H HIS A 7 -2.076 3.955 9.203 1.00 1.92 H new ATOM 0 HA HIS A 7 -1.112 2.956 6.752 1.00 1.75 H new ATOM 0 HB2 HIS A 7 -3.455 2.147 6.553 1.00 2.16 H new ATOM 0 HB3 HIS A 7 -2.953 1.965 8.222 1.00 2.16 H new ATOM 0 HD2 HIS A 7 -5.095 4.354 6.011 1.00 2.79 H new ATOM 0 HE1 HIS A 7 -6.378 4.918 10.025 1.00 3.26 H new ATOM 0 HE2 HIS A 7 -6.758 5.605 7.597 1.00 3.30 H new ATOM 115 N LYS A 8 -2.214 5.882 6.322 1.00 2.32 N ATOM 116 CA LYS A 8 -2.358 6.935 5.289 1.00 3.20 C ATOM 117 C LYS A 8 -1.298 8.040 5.357 1.00 3.27 C ATOM 118 O LYS A 8 -0.995 8.675 4.344 1.00 3.57 O ATOM 119 CB LYS A 8 -3.814 7.447 5.250 1.00 4.50 C ATOM 120 CG LYS A 8 -4.445 7.980 6.553 1.00 4.10 C ATOM 121 CD LYS A 8 -4.052 9.418 6.914 1.00 3.75 C ATOM 122 CE LYS A 8 -4.818 9.887 8.161 1.00 4.14 C ATOM 123 NZ LYS A 8 -4.643 11.338 8.393 1.00 5.09 N ATOM 0 H LYS A 8 -2.100 6.257 7.264 1.00 2.32 H new ATOM 0 HA LYS A 8 -2.150 6.474 4.324 1.00 3.20 H new ATOM 0 HB2 LYS A 8 -3.865 8.244 4.508 1.00 4.50 H new ATOM 0 HB3 LYS A 8 -4.441 6.633 4.887 1.00 4.50 H new ATOM 0 HG2 LYS A 8 -5.530 7.926 6.464 1.00 4.10 H new ATOM 0 HG3 LYS A 8 -4.159 7.323 7.374 1.00 4.10 H new ATOM 0 HD2 LYS A 8 -2.979 9.473 7.097 1.00 3.75 H new ATOM 0 HD3 LYS A 8 -4.267 10.082 6.076 1.00 3.75 H new ATOM 0 HE2 LYS A 8 -5.878 9.662 8.044 1.00 4.14 H new ATOM 0 HE3 LYS A 8 -4.469 9.334 9.033 1.00 4.14 H new ATOM 0 HZ1 LYS A 8 -5.173 11.620 9.242 1.00 5.09 H new ATOM 0 HZ2 LYS A 8 -3.634 11.549 8.529 1.00 5.09 H new ATOM 0 HZ3 LYS A 8 -4.999 11.866 7.571 1.00 5.09 H new ATOM 137 N ASP A 9 -0.665 8.233 6.513 1.00 3.27 N ATOM 138 CA ASP A 9 0.426 9.198 6.700 1.00 3.66 C ATOM 139 C ASP A 9 1.779 8.642 6.204 1.00 2.80 C ATOM 140 O ASP A 9 2.553 9.367 5.570 1.00 3.11 O ATOM 141 CB ASP A 9 0.453 9.616 8.176 1.00 4.62 C ATOM 142 CG ASP A 9 1.186 10.937 8.383 1.00 5.31 C ATOM 143 OD1 ASP A 9 2.435 10.965 8.289 1.00 5.37 O ATOM 144 OD2 ASP A 9 0.527 11.975 8.621 1.00 6.36 O ATOM 0 H ASP A 9 -0.897 7.717 7.362 1.00 3.27 H new ATOM 0 HA ASP A 9 0.247 10.083 6.090 1.00 3.66 H new ATOM 0 HB2 ASP A 9 -0.568 9.706 8.546 1.00 4.62 H new ATOM 0 HB3 ASP A 9 0.937 8.837 8.765 1.00 4.62 H new ATOM 149 N ALA A 10 2.016 7.339 6.384 1.00 1.93 N ATOM 150 CA ALA A 10 3.086 6.556 5.744 1.00 1.52 C ATOM 151 C ALA A 10 2.569 5.437 4.827 1.00 1.70 C ATOM 152 O ALA A 10 3.334 4.929 4.014 1.00 2.12 O ATOM 153 CB ALA A 10 3.999 6.026 6.854 1.00 2.83 C ATOM 0 H ALA A 10 1.442 6.772 7.008 1.00 1.93 H new ATOM 0 HA ALA A 10 3.645 7.205 5.071 1.00 1.52 H new ATOM 0 HB1 ALA A 10 4.805 5.440 6.413 1.00 2.83 H new ATOM 0 HB2 ALA A 10 4.421 6.864 7.409 1.00 2.83 H new ATOM 0 HB3 ALA A 10 3.421 5.397 7.531 1.00 2.83 H new ATOM 159 N GLY A 11 1.289 5.079 4.949 1.00 2.66 N ATOM 160 CA GLY A 11 0.631 4.011 4.201 1.00 4.48 C ATOM 161 C GLY A 11 -0.181 4.443 2.973 1.00 3.42 C ATOM 162 O GLY A 11 -0.005 5.542 2.434 1.00 2.96 O ATOM 0 H GLY A 11 0.658 5.547 5.600 1.00 2.66 H new ATOM 0 HA2 GLY A 11 1.392 3.302 3.876 1.00 4.48 H new ATOM 0 HA3 GLY A 11 -0.033 3.477 4.880 1.00 4.48 H new ATOM 166 N TYR A 12 -1.056 3.538 2.526 1.00 3.34 N ATOM 167 CA TYR A 12 -1.771 3.592 1.252 1.00 2.66 C ATOM 168 C TYR A 12 -2.572 4.890 1.029 1.00 2.28 C ATOM 169 O TYR A 12 -3.171 5.453 1.950 1.00 2.68 O ATOM 170 CB TYR A 12 -2.658 2.341 1.088 1.00 2.98 C ATOM 171 CG TYR A 12 -4.069 2.435 1.656 1.00 3.01 C ATOM 172 CD1 TYR A 12 -4.316 2.203 3.023 1.00 3.41 C ATOM 173 CD2 TYR A 12 -5.141 2.768 0.805 1.00 3.56 C ATOM 174 CE1 TYR A 12 -5.623 2.319 3.537 1.00 3.51 C ATOM 175 CE2 TYR A 12 -6.445 2.906 1.316 1.00 3.84 C ATOM 176 CZ TYR A 12 -6.690 2.681 2.686 1.00 3.45 C ATOM 177 OH TYR A 12 -7.946 2.826 3.184 1.00 3.82 O ATOM 0 H TYR A 12 -1.295 2.709 3.070 1.00 3.34 H new ATOM 0 HA TYR A 12 -1.010 3.600 0.472 1.00 2.66 H new ATOM 0 HB2 TYR A 12 -2.732 2.111 0.025 1.00 2.98 H new ATOM 0 HB3 TYR A 12 -2.154 1.499 1.562 1.00 2.98 H new ATOM 0 HD1 TYR A 12 -3.501 1.935 3.679 1.00 3.41 H new ATOM 0 HD2 TYR A 12 -4.961 2.919 -0.249 1.00 3.56 H new ATOM 0 HE1 TYR A 12 -5.809 2.131 4.584 1.00 3.51 H new ATOM 0 HE2 TYR A 12 -7.257 3.184 0.660 1.00 3.84 H new ATOM 0 HH TYR A 12 -8.557 3.079 2.461 1.00 3.82 H new ATOM 187 N GLN A 13 -2.596 5.366 -0.213 1.00 1.65 N ATOM 188 CA GLN A 13 -3.398 6.499 -0.681 1.00 1.49 C ATOM 189 C GLN A 13 -4.640 6.004 -1.456 1.00 1.30 C ATOM 190 O GLN A 13 -4.773 4.820 -1.751 1.00 1.81 O ATOM 191 CB GLN A 13 -2.504 7.417 -1.546 1.00 1.86 C ATOM 192 CG GLN A 13 -1.194 7.898 -0.890 1.00 2.03 C ATOM 193 CD GLN A 13 -1.394 8.696 0.394 1.00 3.41 C ATOM 194 OE1 GLN A 13 -1.582 9.911 0.375 1.00 3.61 O ATOM 195 NE2 GLN A 13 -1.371 8.065 1.547 1.00 4.98 N ATOM 0 H GLN A 13 -2.032 4.955 -0.957 1.00 1.65 H new ATOM 0 HA GLN A 13 -3.767 7.072 0.169 1.00 1.49 H new ATOM 0 HB2 GLN A 13 -2.254 6.886 -2.464 1.00 1.86 H new ATOM 0 HB3 GLN A 13 -3.086 8.293 -1.833 1.00 1.86 H new ATOM 0 HG2 GLN A 13 -0.570 7.031 -0.672 1.00 2.03 H new ATOM 0 HG3 GLN A 13 -0.647 8.513 -1.605 1.00 2.03 H new ATOM 0 HE21 GLN A 13 -1.216 7.057 1.574 1.00 4.98 H new ATOM 0 HE22 GLN A 13 -1.508 8.583 2.415 1.00 4.98 H new ATOM 204 N GLU A 14 -5.542 6.910 -1.841 1.00 1.21 N ATOM 205 CA GLU A 14 -6.544 6.660 -2.897 1.00 1.27 C ATOM 206 C GLU A 14 -6.178 7.391 -4.208 1.00 1.60 C ATOM 207 O GLU A 14 -7.052 7.689 -5.026 1.00 2.22 O ATOM 208 CB GLU A 14 -7.980 6.983 -2.429 1.00 1.60 C ATOM 209 CG GLU A 14 -8.501 6.045 -1.330 1.00 2.32 C ATOM 210 CD GLU A 14 -10.036 6.070 -1.215 1.00 2.71 C ATOM 211 OE1 GLU A 14 -10.619 5.017 -0.853 1.00 3.88 O ATOM 212 OE2 GLU A 14 -10.680 7.122 -1.465 1.00 2.52 O ATOM 0 H GLU A 14 -5.604 7.842 -1.432 1.00 1.21 H new ATOM 0 HA GLU A 14 -6.526 5.591 -3.110 1.00 1.27 H new ATOM 0 HB2 GLU A 14 -8.010 8.009 -2.062 1.00 1.60 H new ATOM 0 HB3 GLU A 14 -8.651 6.931 -3.286 1.00 1.60 H new ATOM 0 HG2 GLU A 14 -8.172 5.027 -1.539 1.00 2.32 H new ATOM 0 HG3 GLU A 14 -8.063 6.332 -0.374 1.00 2.32 H new ATOM 219 N SER A 15 -4.888 7.699 -4.407 1.00 1.60 N ATOM 220 CA SER A 15 -4.354 8.410 -5.580 1.00 2.12 C ATOM 221 C SER A 15 -3.052 7.744 -6.087 1.00 1.83 C ATOM 222 O SER A 15 -1.954 8.225 -5.774 1.00 1.91 O ATOM 223 CB SER A 15 -4.166 9.894 -5.226 1.00 2.78 C ATOM 224 OG SER A 15 -3.892 10.675 -6.378 1.00 3.25 O ATOM 0 H SER A 15 -4.163 7.452 -3.734 1.00 1.60 H new ATOM 0 HA SER A 15 -5.063 8.349 -6.406 1.00 2.12 H new ATOM 0 HB2 SER A 15 -5.065 10.269 -4.737 1.00 2.78 H new ATOM 0 HB3 SER A 15 -3.349 9.998 -4.513 1.00 2.78 H new ATOM 0 HG SER A 15 -3.779 11.613 -6.118 1.00 3.25 H new ATOM 230 N PRO A 16 -3.141 6.596 -6.797 1.00 1.71 N ATOM 231 CA PRO A 16 -2.006 5.694 -7.020 1.00 1.58 C ATOM 232 C PRO A 16 -0.871 6.228 -7.905 1.00 1.53 C ATOM 233 O PRO A 16 -1.093 6.875 -8.934 1.00 1.69 O ATOM 234 CB PRO A 16 -2.592 4.417 -7.630 1.00 1.87 C ATOM 235 CG PRO A 16 -4.026 4.410 -7.111 1.00 2.16 C ATOM 236 CD PRO A 16 -4.370 5.895 -7.168 1.00 1.94 C ATOM 0 HA PRO A 16 -1.518 5.543 -6.057 1.00 1.58 H new ATOM 0 HB2 PRO A 16 -2.558 4.439 -8.719 1.00 1.87 H new ATOM 0 HB3 PRO A 16 -2.044 3.530 -7.311 1.00 1.87 H new ATOM 0 HG2 PRO A 16 -4.687 3.810 -7.737 1.00 2.16 H new ATOM 0 HG3 PRO A 16 -4.095 4.010 -6.099 1.00 2.16 H new ATOM 0 HD2 PRO A 16 -4.700 6.183 -8.166 1.00 1.94 H new ATOM 0 HD3 PRO A 16 -5.182 6.136 -6.482 1.00 1.94 H new ATOM 244 N ASN A 17 0.359 5.856 -7.547 1.00 1.57 N ATOM 245 CA ASN A 17 1.576 6.081 -8.331 1.00 1.92 C ATOM 246 C ASN A 17 1.560 5.296 -9.657 1.00 2.27 C ATOM 247 O ASN A 17 1.337 4.081 -9.669 1.00 3.01 O ATOM 248 CB ASN A 17 2.760 5.666 -7.443 1.00 2.27 C ATOM 249 CG ASN A 17 4.140 5.829 -8.054 1.00 3.02 C ATOM 250 OD1 ASN A 17 4.396 6.688 -8.885 1.00 3.34 O ATOM 251 ND2 ASN A 17 5.069 5.009 -7.630 1.00 4.03 N ATOM 0 H ASN A 17 0.543 5.371 -6.669 1.00 1.57 H new ATOM 0 HA ASN A 17 1.656 7.130 -8.615 1.00 1.92 H new ATOM 0 HB2 ASN A 17 2.721 6.250 -6.523 1.00 2.27 H new ATOM 0 HB3 ASN A 17 2.630 4.621 -7.163 1.00 2.27 H new ATOM 0 HD21 ASN A 17 6.019 5.083 -7.994 1.00 4.03 H new ATOM 0 HD22 ASN A 17 4.842 4.296 -6.936 1.00 4.03 H new ATOM 258 N GLY A 18 1.862 5.983 -10.763 1.00 2.15 N ATOM 259 CA GLY A 18 1.957 5.404 -12.109 1.00 2.44 C ATOM 260 C GLY A 18 3.176 4.496 -12.317 1.00 2.07 C ATOM 261 O GLY A 18 3.206 3.737 -13.288 1.00 2.96 O ATOM 0 H GLY A 18 2.053 6.985 -10.748 1.00 2.15 H new ATOM 0 HA2 GLY A 18 1.052 4.831 -12.311 1.00 2.44 H new ATOM 0 HA3 GLY A 18 1.991 6.213 -12.839 1.00 2.44 H new ATOM 265 N ALA A 19 4.150 4.529 -11.398 1.00 1.69 N ATOM 266 CA ALA A 19 5.188 3.507 -11.246 1.00 1.98 C ATOM 267 C ALA A 19 4.717 2.404 -10.263 1.00 1.56 C ATOM 268 O ALA A 19 3.613 1.871 -10.424 1.00 2.15 O ATOM 269 CB ALA A 19 6.515 4.201 -10.895 1.00 2.82 C ATOM 0 H ALA A 19 4.238 5.289 -10.723 1.00 1.69 H new ATOM 0 HA ALA A 19 5.372 2.970 -12.177 1.00 1.98 H new ATOM 0 HB1 ALA A 19 7.298 3.452 -10.779 1.00 2.82 H new ATOM 0 HB2 ALA A 19 6.788 4.890 -11.694 1.00 2.82 H new ATOM 0 HB3 ALA A 19 6.401 4.754 -9.963 1.00 2.82 H new ATOM 275 N LYS A 20 5.528 2.041 -9.259 1.00 1.66 N ATOM 276 CA LYS A 20 5.237 0.992 -8.258 1.00 1.50 C ATOM 277 C LYS A 20 4.126 1.411 -7.288 1.00 1.41 C ATOM 278 O LYS A 20 4.155 2.516 -6.748 1.00 1.95 O ATOM 279 CB LYS A 20 6.527 0.618 -7.504 1.00 2.13 C ATOM 280 CG LYS A 20 7.568 -0.007 -8.452 1.00 2.81 C ATOM 281 CD LYS A 20 8.839 -0.475 -7.727 1.00 3.40 C ATOM 282 CE LYS A 20 8.720 -1.796 -6.959 1.00 4.33 C ATOM 283 NZ LYS A 20 8.406 -2.934 -7.852 1.00 5.68 N ATOM 0 H LYS A 20 6.436 2.481 -9.112 1.00 1.66 H new ATOM 0 HA LYS A 20 4.869 0.113 -8.787 1.00 1.50 H new ATOM 0 HB2 LYS A 20 6.947 1.507 -7.035 1.00 2.13 H new ATOM 0 HB3 LYS A 20 6.293 -0.084 -6.704 1.00 2.13 H new ATOM 0 HG2 LYS A 20 7.118 -0.855 -8.968 1.00 2.81 H new ATOM 0 HG3 LYS A 20 7.840 0.722 -9.215 1.00 2.81 H new ATOM 0 HD2 LYS A 20 9.638 -0.574 -8.462 1.00 3.40 H new ATOM 0 HD3 LYS A 20 9.144 0.304 -7.028 1.00 3.40 H new ATOM 0 HE2 LYS A 20 9.654 -1.995 -6.434 1.00 4.33 H new ATOM 0 HE3 LYS A 20 7.942 -1.705 -6.201 1.00 4.33 H new ATOM 0 HZ1 LYS A 20 8.950 -3.769 -7.555 1.00 5.68 H new ATOM 0 HZ2 LYS A 20 7.389 -3.146 -7.799 1.00 5.68 H new ATOM 0 HZ3 LYS A 20 8.658 -2.687 -8.830 1.00 5.68 H new ATOM 297 N ARG A 21 3.160 0.523 -7.030 1.00 1.02 N ATOM 298 CA ARG A 21 2.028 0.732 -6.099 1.00 1.07 C ATOM 299 C ARG A 21 1.748 -0.535 -5.299 1.00 0.69 C ATOM 300 O ARG A 21 2.423 -1.538 -5.491 1.00 0.67 O ATOM 301 CB ARG A 21 0.793 1.217 -6.882 1.00 1.43 C ATOM 302 CG ARG A 21 0.050 0.110 -7.649 1.00 1.48 C ATOM 303 CD ARG A 21 -0.812 0.691 -8.784 1.00 2.18 C ATOM 304 NE ARG A 21 0.027 1.344 -9.817 1.00 3.55 N ATOM 305 CZ ARG A 21 0.122 1.041 -11.099 1.00 4.19 C ATOM 306 NH1 ARG A 21 -0.695 0.247 -11.722 1.00 4.10 N ATOM 307 NH2 ARG A 21 1.078 1.541 -11.819 1.00 5.50 N ATOM 0 H ARG A 21 3.137 -0.395 -7.475 1.00 1.02 H new ATOM 0 HA ARG A 21 2.288 1.507 -5.378 1.00 1.07 H new ATOM 0 HB2 ARG A 21 0.099 1.688 -6.186 1.00 1.43 H new ATOM 0 HB3 ARG A 21 1.105 1.985 -7.589 1.00 1.43 H new ATOM 0 HG2 ARG A 21 0.772 -0.594 -8.063 1.00 1.48 H new ATOM 0 HG3 ARG A 21 -0.583 -0.450 -6.960 1.00 1.48 H new ATOM 0 HD2 ARG A 21 -1.401 -0.105 -9.240 1.00 2.18 H new ATOM 0 HD3 ARG A 21 -1.517 1.414 -8.374 1.00 2.18 H new ATOM 0 HE ARG A 21 0.602 2.124 -9.498 1.00 3.55 H new ATOM 0 HH11 ARG A 21 -1.469 -0.186 -11.218 1.00 4.10 H new ATOM 0 HH12 ARG A 21 -0.563 0.056 -12.715 1.00 4.10 H new ATOM 0 HH21 ARG A 21 1.760 2.171 -11.395 1.00 5.50 H new ATOM 0 HH22 ARG A 21 1.148 1.305 -12.809 1.00 5.50 H new ATOM 321 N CYS A 22 0.747 -0.521 -4.423 1.00 0.71 N ATOM 322 CA CYS A 22 0.270 -1.731 -3.762 1.00 0.61 C ATOM 323 C CYS A 22 0.017 -2.884 -4.762 1.00 0.87 C ATOM 324 O CYS A 22 -0.617 -2.687 -5.798 1.00 1.35 O ATOM 325 CB CYS A 22 -0.994 -1.354 -2.999 1.00 0.74 C ATOM 326 SG CYS A 22 -0.808 -0.015 -1.784 1.00 0.72 S ATOM 0 H CYS A 22 0.246 0.325 -4.153 1.00 0.71 H new ATOM 0 HA CYS A 22 1.030 -2.109 -3.079 1.00 0.61 H new ATOM 0 HB2 CYS A 22 -1.759 -1.063 -3.719 1.00 0.74 H new ATOM 0 HB3 CYS A 22 -1.363 -2.240 -2.483 1.00 0.74 H new ATOM 0 HG CYS A 22 -1.951 0.210 -1.208 1.00 0.72 H new ATOM 331 N GLY A 23 0.549 -4.074 -4.471 1.00 1.18 N ATOM 332 CA GLY A 23 0.571 -5.237 -5.378 1.00 1.52 C ATOM 333 C GLY A 23 1.772 -5.304 -6.340 1.00 1.65 C ATOM 334 O GLY A 23 2.008 -6.361 -6.935 1.00 2.30 O ATOM 0 H GLY A 23 0.991 -4.266 -3.572 1.00 1.18 H new ATOM 0 HA2 GLY A 23 0.559 -6.146 -4.776 1.00 1.52 H new ATOM 0 HA3 GLY A 23 -0.345 -5.233 -5.968 1.00 1.52 H new ATOM 338 N THR A 24 2.549 -4.219 -6.451 1.00 1.27 N ATOM 339 CA THR A 24 3.845 -4.101 -7.154 1.00 1.50 C ATOM 340 C THR A 24 4.858 -3.243 -6.366 1.00 1.43 C ATOM 341 O THR A 24 5.717 -2.589 -6.964 1.00 1.92 O ATOM 342 CB THR A 24 3.671 -3.545 -8.587 1.00 1.73 C ATOM 343 OG1 THR A 24 2.750 -2.471 -8.629 1.00 2.81 O ATOM 344 CG2 THR A 24 3.169 -4.610 -9.553 1.00 2.15 C ATOM 0 H THR A 24 2.274 -3.335 -6.024 1.00 1.27 H new ATOM 0 HA THR A 24 4.247 -5.112 -7.226 1.00 1.50 H new ATOM 0 HB THR A 24 4.662 -3.203 -8.887 1.00 1.73 H new ATOM 0 HG1 THR A 24 2.668 -2.146 -9.550 1.00 2.81 H new ATOM 0 HG21 THR A 24 3.061 -4.177 -10.548 1.00 2.15 H new ATOM 0 HG22 THR A 24 3.883 -5.433 -9.591 1.00 2.15 H new ATOM 0 HG23 THR A 24 2.203 -4.984 -9.213 1.00 2.15 H new ATOM 352 N CYS A 25 4.775 -3.214 -5.029 1.00 1.20 N ATOM 353 CA CYS A 25 5.619 -2.380 -4.157 1.00 1.21 C ATOM 354 C CYS A 25 6.871 -3.149 -3.709 1.00 1.41 C ATOM 355 O CYS A 25 7.333 -4.060 -4.404 1.00 2.56 O ATOM 356 CB CYS A 25 4.774 -1.811 -2.998 1.00 1.04 C ATOM 357 SG CYS A 25 4.606 -2.821 -1.507 1.00 0.89 S ATOM 0 H CYS A 25 4.105 -3.782 -4.510 1.00 1.20 H new ATOM 0 HA CYS A 25 5.995 -1.520 -4.712 1.00 1.21 H new ATOM 0 HB2 CYS A 25 5.205 -0.853 -2.707 1.00 1.04 H new ATOM 0 HB3 CYS A 25 3.774 -1.608 -3.380 1.00 1.04 H new ATOM 0 HG CYS A 25 3.870 -2.194 -0.639 1.00 0.89 H new ATOM 362 N ARG A 26 7.435 -2.808 -2.547 1.00 1.30 N ATOM 363 CA ARG A 26 8.510 -3.589 -1.929 1.00 1.58 C ATOM 364 C ARG A 26 8.006 -4.949 -1.436 1.00 1.42 C ATOM 365 O ARG A 26 8.780 -5.901 -1.481 1.00 1.99 O ATOM 366 CB ARG A 26 9.185 -2.761 -0.825 1.00 2.10 C ATOM 367 CG ARG A 26 10.472 -3.429 -0.333 1.00 2.97 C ATOM 368 CD ARG A 26 11.206 -2.568 0.698 1.00 4.44 C ATOM 369 NE ARG A 26 12.533 -3.143 0.960 1.00 4.92 N ATOM 370 CZ ARG A 26 13.646 -2.901 0.300 1.00 5.02 C ATOM 371 NH1 ARG A 26 13.791 -1.905 -0.529 1.00 5.38 N ATOM 372 NH2 ARG A 26 14.636 -3.719 0.467 1.00 5.55 N ATOM 0 H ARG A 26 7.160 -1.986 -2.010 1.00 1.30 H new ATOM 0 HA ARG A 26 9.267 -3.813 -2.681 1.00 1.58 H new ATOM 0 HB2 ARG A 26 9.412 -1.764 -1.203 1.00 2.10 H new ATOM 0 HB3 ARG A 26 8.496 -2.636 0.010 1.00 2.10 H new ATOM 0 HG2 ARG A 26 10.233 -4.397 0.107 1.00 2.97 H new ATOM 0 HG3 ARG A 26 11.130 -3.618 -1.181 1.00 2.97 H new ATOM 0 HD2 ARG A 26 11.306 -1.547 0.330 1.00 4.44 H new ATOM 0 HD3 ARG A 26 10.630 -2.518 1.622 1.00 4.44 H new ATOM 0 HE ARG A 26 12.599 -3.800 1.737 1.00 4.92 H new ATOM 0 HH11 ARG A 26 13.016 -1.262 -0.695 1.00 5.38 H new ATOM 0 HH12 ARG A 26 14.679 -1.769 -1.012 1.00 5.38 H new ATOM 0 HH21 ARG A 26 14.537 -4.518 1.093 1.00 5.55 H new ATOM 0 HH22 ARG A 26 15.515 -3.564 -0.028 1.00 5.55 H new ATOM 386 N GLN A 27 6.742 -5.070 -1.005 1.00 1.21 N ATOM 387 CA GLN A 27 6.139 -6.366 -0.647 1.00 1.94 C ATOM 388 C GLN A 27 4.659 -6.500 -1.061 1.00 1.96 C ATOM 389 O GLN A 27 4.370 -7.321 -1.933 1.00 3.50 O ATOM 390 CB GLN A 27 6.346 -6.710 0.849 1.00 2.72 C ATOM 391 CG GLN A 27 7.827 -6.929 1.236 1.00 3.41 C ATOM 392 CD GLN A 27 8.039 -7.430 2.665 1.00 3.31 C ATOM 393 OE1 GLN A 27 8.416 -6.690 3.568 1.00 3.32 O ATOM 394 NE2 GLN A 27 7.809 -8.694 2.934 1.00 4.18 N ATOM 0 H GLN A 27 6.110 -4.277 -0.894 1.00 1.21 H new ATOM 0 HA GLN A 27 6.680 -7.106 -1.237 1.00 1.94 H new ATOM 0 HB2 GLN A 27 5.935 -5.905 1.458 1.00 2.72 H new ATOM 0 HB3 GLN A 27 5.780 -7.611 1.088 1.00 2.72 H new ATOM 0 HG2 GLN A 27 8.269 -7.646 0.543 1.00 3.41 H new ATOM 0 HG3 GLN A 27 8.366 -5.990 1.110 1.00 3.41 H new ATOM 0 HE21 GLN A 27 7.495 -9.324 2.196 1.00 4.18 H new ATOM 0 HE22 GLN A 27 7.944 -9.047 3.882 1.00 4.18 H new ATOM 403 N PHE A 28 3.721 -5.747 -0.460 1.00 0.84 N ATOM 404 CA PHE A 28 2.274 -6.083 -0.378 1.00 0.66 C ATOM 405 C PHE A 28 2.008 -7.494 0.214 1.00 0.77 C ATOM 406 O PHE A 28 2.919 -8.325 0.306 1.00 1.25 O ATOM 407 CB PHE A 28 1.582 -5.829 -1.735 1.00 0.77 C ATOM 408 CG PHE A 28 0.093 -6.142 -1.807 1.00 0.81 C ATOM 409 CD1 PHE A 28 -0.858 -5.227 -1.312 1.00 2.49 C ATOM 410 CD2 PHE A 28 -0.351 -7.356 -2.370 1.00 1.66 C ATOM 411 CE1 PHE A 28 -2.231 -5.524 -1.378 1.00 2.86 C ATOM 412 CE2 PHE A 28 -1.724 -7.660 -2.422 1.00 1.58 C ATOM 413 CZ PHE A 28 -2.664 -6.744 -1.924 1.00 1.54 C ATOM 0 H PHE A 28 3.946 -4.863 -0.003 1.00 0.84 H new ATOM 0 HA PHE A 28 1.813 -5.407 0.343 1.00 0.66 H new ATOM 0 HB2 PHE A 28 1.724 -4.781 -1.999 1.00 0.77 H new ATOM 0 HB3 PHE A 28 2.092 -6.421 -2.495 1.00 0.77 H new ATOM 0 HD1 PHE A 28 -0.531 -4.293 -0.880 1.00 2.49 H new ATOM 0 HD2 PHE A 28 0.368 -8.058 -2.765 1.00 1.66 H new ATOM 0 HE1 PHE A 28 -2.954 -4.813 -1.008 1.00 2.86 H new ATOM 0 HE2 PHE A 28 -2.054 -8.597 -2.845 1.00 1.58 H new ATOM 0 HZ PHE A 28 -3.718 -6.977 -1.961 1.00 1.54 H new ATOM 423 N ARG A 29 0.776 -7.793 0.661 1.00 0.73 N ATOM 424 CA ARG A 29 0.433 -9.108 1.233 1.00 0.83 C ATOM 425 C ARG A 29 -0.907 -9.657 0.707 1.00 0.86 C ATOM 426 O ARG A 29 -1.967 -9.275 1.207 1.00 0.86 O ATOM 427 CB ARG A 29 0.494 -9.029 2.769 1.00 0.85 C ATOM 428 CG ARG A 29 0.292 -10.380 3.466 1.00 1.41 C ATOM 429 CD ARG A 29 1.362 -11.415 3.089 1.00 2.53 C ATOM 430 NE ARG A 29 1.096 -12.710 3.728 1.00 3.17 N ATOM 431 CZ ARG A 29 1.793 -13.822 3.622 1.00 4.27 C ATOM 432 NH1 ARG A 29 2.958 -13.884 3.044 1.00 5.19 N ATOM 433 NH2 ARG A 29 1.310 -14.925 4.108 1.00 4.89 N ATOM 0 H ARG A 29 -0.004 -7.137 0.637 1.00 0.73 H new ATOM 0 HA ARG A 29 1.174 -9.835 0.900 1.00 0.83 H new ATOM 0 HB2 ARG A 29 1.460 -8.619 3.064 1.00 0.85 H new ATOM 0 HB3 ARG A 29 -0.268 -8.333 3.118 1.00 0.85 H new ATOM 0 HG2 ARG A 29 0.303 -10.231 4.546 1.00 1.41 H new ATOM 0 HG3 ARG A 29 -0.692 -10.772 3.208 1.00 1.41 H new ATOM 0 HD2 ARG A 29 1.387 -11.539 2.006 1.00 2.53 H new ATOM 0 HD3 ARG A 29 2.345 -11.053 3.391 1.00 2.53 H new ATOM 0 HE ARG A 29 0.271 -12.753 4.327 1.00 3.17 H new ATOM 0 HH11 ARG A 29 3.375 -13.043 2.645 1.00 5.19 H new ATOM 0 HH12 ARG A 29 3.454 -14.774 2.990 1.00 5.19 H new ATOM 0 HH21 ARG A 29 0.399 -14.924 4.566 1.00 4.89 H new ATOM 0 HH22 ARG A 29 1.842 -15.792 4.031 1.00 4.89 H new ATOM 447 N PRO A 30 -0.884 -10.589 -0.263 1.00 0.98 N ATOM 448 CA PRO A 30 -2.096 -11.206 -0.790 1.00 1.05 C ATOM 449 C PRO A 30 -2.950 -11.927 0.280 1.00 1.05 C ATOM 450 O PRO A 30 -2.394 -12.490 1.234 1.00 1.06 O ATOM 451 CB PRO A 30 -1.633 -12.155 -1.900 1.00 1.28 C ATOM 452 CG PRO A 30 -0.322 -11.531 -2.371 1.00 1.66 C ATOM 453 CD PRO A 30 0.262 -10.992 -1.067 1.00 1.21 C ATOM 0 HA PRO A 30 -2.770 -10.438 -1.171 1.00 1.05 H new ATOM 0 HB2 PRO A 30 -1.485 -13.168 -1.527 1.00 1.28 H new ATOM 0 HB3 PRO A 30 -2.363 -12.216 -2.708 1.00 1.28 H new ATOM 0 HG2 PRO A 30 0.334 -12.265 -2.839 1.00 1.66 H new ATOM 0 HG3 PRO A 30 -0.487 -10.739 -3.102 1.00 1.66 H new ATOM 0 HD2 PRO A 30 0.851 -11.754 -0.556 1.00 1.21 H new ATOM 0 HD3 PRO A 30 0.926 -10.148 -1.254 1.00 1.21 H new ATOM 461 N PRO A 31 -4.292 -11.939 0.127 1.00 1.15 N ATOM 462 CA PRO A 31 -5.031 -11.354 -0.994 1.00 1.30 C ATOM 463 C PRO A 31 -5.248 -9.834 -0.862 1.00 1.21 C ATOM 464 O PRO A 31 -5.145 -9.135 -1.867 1.00 1.35 O ATOM 465 CB PRO A 31 -6.353 -12.126 -1.038 1.00 1.55 C ATOM 466 CG PRO A 31 -6.601 -12.480 0.425 1.00 1.88 C ATOM 467 CD PRO A 31 -5.195 -12.694 0.984 1.00 1.29 C ATOM 0 HA PRO A 31 -4.467 -11.447 -1.922 1.00 1.30 H new ATOM 0 HB2 PRO A 31 -7.160 -11.519 -1.447 1.00 1.55 H new ATOM 0 HB3 PRO A 31 -6.278 -13.018 -1.661 1.00 1.55 H new ATOM 0 HG2 PRO A 31 -7.123 -11.679 0.949 1.00 1.88 H new ATOM 0 HG3 PRO A 31 -7.213 -13.377 0.523 1.00 1.88 H new ATOM 0 HD2 PRO A 31 -5.131 -12.348 2.016 1.00 1.29 H new ATOM 0 HD3 PRO A 31 -4.935 -13.752 0.985 1.00 1.29 H new ATOM 475 N SER A 32 -5.505 -9.307 0.343 1.00 1.10 N ATOM 476 CA SER A 32 -6.016 -7.936 0.563 1.00 1.17 C ATOM 477 C SER A 32 -5.401 -7.230 1.787 1.00 1.00 C ATOM 478 O SER A 32 -6.044 -6.387 2.417 1.00 1.13 O ATOM 479 CB SER A 32 -7.551 -7.978 0.653 1.00 1.46 C ATOM 480 OG SER A 32 -8.113 -8.201 -0.629 1.00 2.14 O ATOM 0 H SER A 32 -5.363 -9.825 1.210 1.00 1.10 H new ATOM 0 HA SER A 32 -5.708 -7.334 -0.292 1.00 1.17 H new ATOM 0 HB2 SER A 32 -7.861 -8.769 1.336 1.00 1.46 H new ATOM 0 HB3 SER A 32 -7.924 -7.039 1.063 1.00 1.46 H new ATOM 0 HG SER A 32 -9.090 -8.227 -0.558 1.00 2.14 H new ATOM 486 N SER A 33 -4.155 -7.563 2.128 1.00 0.78 N ATOM 487 CA SER A 33 -3.386 -7.003 3.250 1.00 0.66 C ATOM 488 C SER A 33 -2.079 -6.349 2.772 1.00 0.47 C ATOM 489 O SER A 33 -1.740 -6.363 1.589 1.00 0.49 O ATOM 490 CB SER A 33 -3.074 -8.109 4.263 1.00 0.69 C ATOM 491 OG SER A 33 -4.262 -8.627 4.845 1.00 1.00 O ATOM 0 H SER A 33 -3.626 -8.263 1.607 1.00 0.78 H new ATOM 0 HA SER A 33 -3.992 -6.229 3.721 1.00 0.66 H new ATOM 0 HB2 SER A 33 -2.528 -8.913 3.770 1.00 0.69 H new ATOM 0 HB3 SER A 33 -2.425 -7.716 5.045 1.00 0.69 H new ATOM 0 HG SER A 33 -4.032 -9.332 5.486 1.00 1.00 H new ATOM 497 N CYS A 34 -1.311 -5.781 3.701 1.00 0.62 N ATOM 498 CA CYS A 34 0.030 -5.257 3.448 1.00 0.68 C ATOM 499 C CYS A 34 1.032 -5.779 4.492 1.00 1.08 C ATOM 500 O CYS A 34 0.657 -6.492 5.424 1.00 1.38 O ATOM 501 CB CYS A 34 -0.097 -3.736 3.394 1.00 0.70 C ATOM 502 SG CYS A 34 1.465 -2.889 3.168 1.00 0.86 S ATOM 0 H CYS A 34 -1.610 -5.670 4.670 1.00 0.62 H new ATOM 0 HA CYS A 34 0.436 -5.604 2.498 1.00 0.68 H new ATOM 0 HB2 CYS A 34 -0.768 -3.465 2.579 1.00 0.70 H new ATOM 0 HB3 CYS A 34 -0.559 -3.386 4.317 1.00 0.70 H new ATOM 0 HG CYS A 34 1.245 -1.632 2.920 1.00 0.86 H new ATOM 507 N ILE A 35 2.312 -5.456 4.312 1.00 1.43 N ATOM 508 CA ILE A 35 3.380 -5.718 5.296 1.00 1.93 C ATOM 509 C ILE A 35 3.746 -4.440 6.061 1.00 1.97 C ATOM 510 O ILE A 35 4.111 -4.509 7.234 1.00 2.39 O ATOM 511 CB ILE A 35 4.611 -6.358 4.611 1.00 2.30 C ATOM 512 CG1 ILE A 35 4.287 -7.708 3.932 1.00 2.68 C ATOM 513 CG2 ILE A 35 5.768 -6.548 5.608 1.00 2.98 C ATOM 514 CD1 ILE A 35 3.796 -8.811 4.879 1.00 2.55 C ATOM 0 H ILE A 35 2.649 -4.997 3.466 1.00 1.43 H new ATOM 0 HA ILE A 35 3.008 -6.434 6.028 1.00 1.93 H new ATOM 0 HB ILE A 35 4.915 -5.659 3.831 1.00 2.30 H new ATOM 0 HG12 ILE A 35 3.527 -7.540 3.169 1.00 2.68 H new ATOM 0 HG13 ILE A 35 5.181 -8.063 3.419 1.00 2.68 H new ATOM 0 HG21 ILE A 35 6.618 -7.000 5.097 1.00 2.98 H new ATOM 0 HG22 ILE A 35 6.061 -5.580 6.014 1.00 2.98 H new ATOM 0 HG23 ILE A 35 5.445 -7.199 6.420 1.00 2.98 H new ATOM 0 HD11 ILE A 35 3.596 -9.718 4.308 1.00 2.55 H new ATOM 0 HD12 ILE A 35 4.561 -9.015 5.628 1.00 2.55 H new ATOM 0 HD13 ILE A 35 2.882 -8.485 5.375 1.00 2.55 H new ATOM 526 N THR A 36 3.597 -3.272 5.431 1.00 1.65 N ATOM 527 CA THR A 36 3.817 -1.971 6.074 1.00 1.79 C ATOM 528 C THR A 36 2.534 -1.422 6.697 1.00 1.86 C ATOM 529 O THR A 36 2.631 -0.740 7.713 1.00 2.23 O ATOM 530 CB THR A 36 4.471 -1.001 5.081 1.00 1.79 C ATOM 531 OG1 THR A 36 5.810 -1.408 4.905 1.00 2.39 O ATOM 532 CG2 THR A 36 4.552 0.447 5.544 1.00 2.10 C ATOM 0 H THR A 36 3.318 -3.200 4.452 1.00 1.65 H new ATOM 0 HA THR A 36 4.509 -2.100 6.906 1.00 1.79 H new ATOM 0 HB THR A 36 3.848 -1.034 4.187 1.00 1.79 H new ATOM 0 HG1 THR A 36 6.019 -1.439 3.948 1.00 2.39 H new ATOM 0 HG21 THR A 36 5.030 1.050 4.772 1.00 2.10 H new ATOM 0 HG22 THR A 36 3.547 0.826 5.730 1.00 2.10 H new ATOM 0 HG23 THR A 36 5.137 0.503 6.462 1.00 2.10 H new ATOM 540 N VAL A 37 1.340 -1.766 6.191 1.00 1.65 N ATOM 541 CA VAL A 37 0.058 -1.363 6.811 1.00 1.83 C ATOM 542 C VAL A 37 -0.839 -2.534 7.216 1.00 1.82 C ATOM 543 O VAL A 37 -0.750 -3.640 6.687 1.00 1.67 O ATOM 544 CB VAL A 37 -0.722 -0.324 5.979 1.00 1.79 C ATOM 545 CG1 VAL A 37 0.161 0.845 5.544 1.00 2.95 C ATOM 546 CG2 VAL A 37 -1.398 -0.860 4.718 1.00 2.30 C ATOM 0 H VAL A 37 1.230 -2.327 5.346 1.00 1.65 H new ATOM 0 HA VAL A 37 0.360 -0.876 7.738 1.00 1.83 H new ATOM 0 HB VAL A 37 -1.501 -0.009 6.673 1.00 1.79 H new ATOM 0 HG11 VAL A 37 -0.431 1.551 4.961 1.00 2.95 H new ATOM 0 HG12 VAL A 37 0.560 1.347 6.425 1.00 2.95 H new ATOM 0 HG13 VAL A 37 0.984 0.472 4.935 1.00 2.95 H new ATOM 0 HG21 VAL A 37 -1.917 -0.047 4.210 1.00 2.30 H new ATOM 0 HG22 VAL A 37 -0.645 -1.282 4.052 1.00 2.30 H new ATOM 0 HG23 VAL A 37 -2.115 -1.634 4.991 1.00 2.30 H new ATOM 556 N GLU A 38 -1.739 -2.269 8.157 1.00 2.02 N ATOM 557 CA GLU A 38 -2.833 -3.152 8.573 1.00 2.00 C ATOM 558 C GLU A 38 -4.069 -2.968 7.668 1.00 1.51 C ATOM 559 O GLU A 38 -4.354 -1.851 7.230 1.00 1.74 O ATOM 560 CB GLU A 38 -3.147 -2.808 10.036 1.00 2.72 C ATOM 561 CG GLU A 38 -4.196 -3.716 10.693 1.00 2.77 C ATOM 562 CD GLU A 38 -4.424 -3.382 12.174 1.00 3.20 C ATOM 563 OE1 GLU A 38 -4.443 -2.188 12.560 1.00 3.49 O ATOM 564 OE2 GLU A 38 -4.614 -4.322 12.981 1.00 4.24 O ATOM 0 H GLU A 38 -1.729 -1.392 8.678 1.00 2.02 H new ATOM 0 HA GLU A 38 -2.546 -4.199 8.482 1.00 2.00 H new ATOM 0 HB2 GLU A 38 -2.225 -2.862 10.615 1.00 2.72 H new ATOM 0 HB3 GLU A 38 -3.495 -1.776 10.087 1.00 2.72 H new ATOM 0 HG2 GLU A 38 -5.139 -3.623 10.154 1.00 2.77 H new ATOM 0 HG3 GLU A 38 -3.879 -4.755 10.604 1.00 2.77 H new ATOM 571 N SER A 39 -4.847 -4.026 7.425 1.00 1.21 N ATOM 572 CA SER A 39 -6.127 -3.938 6.697 1.00 1.34 C ATOM 573 C SER A 39 -7.213 -3.153 7.471 1.00 2.08 C ATOM 574 O SER A 39 -7.203 -3.167 8.706 1.00 2.18 O ATOM 575 CB SER A 39 -6.635 -5.342 6.334 1.00 1.91 C ATOM 576 OG SER A 39 -6.710 -6.182 7.477 1.00 3.12 O ATOM 0 H SER A 39 -4.612 -4.972 7.726 1.00 1.21 H new ATOM 0 HA SER A 39 -5.929 -3.376 5.784 1.00 1.34 H new ATOM 0 HB2 SER A 39 -7.620 -5.265 5.873 1.00 1.91 H new ATOM 0 HB3 SER A 39 -5.971 -5.790 5.595 1.00 1.91 H new ATOM 0 HG SER A 39 -7.038 -7.067 7.212 1.00 3.12 H new ATOM 582 N PRO A 40 -8.177 -2.481 6.801 1.00 2.91 N ATOM 583 CA PRO A 40 -8.357 -2.376 5.347 1.00 3.12 C ATOM 584 C PRO A 40 -7.265 -1.566 4.632 1.00 2.66 C ATOM 585 O PRO A 40 -6.733 -0.598 5.173 1.00 2.85 O ATOM 586 CB PRO A 40 -9.734 -1.731 5.131 1.00 4.40 C ATOM 587 CG PRO A 40 -10.468 -1.978 6.446 1.00 4.38 C ATOM 588 CD PRO A 40 -9.335 -1.893 7.464 1.00 3.88 C ATOM 0 HA PRO A 40 -8.285 -3.372 4.910 1.00 3.12 H new ATOM 0 HB2 PRO A 40 -9.647 -0.666 4.917 1.00 4.40 H new ATOM 0 HB3 PRO A 40 -10.259 -2.183 4.290 1.00 4.40 H new ATOM 0 HG2 PRO A 40 -11.238 -1.229 6.630 1.00 4.38 H new ATOM 0 HG3 PRO A 40 -10.959 -2.951 6.462 1.00 4.38 H new ATOM 0 HD2 PRO A 40 -9.141 -0.860 7.751 1.00 3.88 H new ATOM 0 HD3 PRO A 40 -9.584 -2.436 8.376 1.00 3.88 H new ATOM 596 N ILE A 41 -6.950 -1.977 3.407 1.00 2.34 N ATOM 597 CA ILE A 41 -5.970 -1.364 2.500 1.00 1.95 C ATOM 598 C ILE A 41 -6.443 -1.548 1.053 1.00 1.91 C ATOM 599 O ILE A 41 -6.880 -2.640 0.677 1.00 1.94 O ATOM 600 CB ILE A 41 -4.542 -1.916 2.765 1.00 1.53 C ATOM 601 CG1 ILE A 41 -3.487 -1.390 1.756 1.00 1.58 C ATOM 602 CG2 ILE A 41 -4.467 -3.449 2.910 1.00 1.90 C ATOM 603 CD1 ILE A 41 -3.172 -2.286 0.548 1.00 2.61 C ATOM 0 H ILE A 41 -7.395 -2.795 2.991 1.00 2.34 H new ATOM 0 HA ILE A 41 -5.902 -0.292 2.687 1.00 1.95 H new ATOM 0 HB ILE A 41 -4.285 -1.512 3.744 1.00 1.53 H new ATOM 0 HG12 ILE A 41 -3.827 -0.424 1.382 1.00 1.58 H new ATOM 0 HG13 ILE A 41 -2.558 -1.213 2.298 1.00 1.58 H new ATOM 0 HG21 ILE A 41 -3.435 -3.747 3.093 1.00 1.90 H new ATOM 0 HG22 ILE A 41 -5.090 -3.766 3.746 1.00 1.90 H new ATOM 0 HG23 ILE A 41 -4.824 -3.919 1.993 1.00 1.90 H new ATOM 0 HD11 ILE A 41 -2.421 -1.803 -0.077 1.00 2.61 H new ATOM 0 HD12 ILE A 41 -2.791 -3.246 0.897 1.00 2.61 H new ATOM 0 HD13 ILE A 41 -4.080 -2.445 -0.034 1.00 2.61 H new ATOM 615 N SER A 42 -6.364 -0.481 0.248 1.00 1.89 N ATOM 616 CA SER A 42 -6.751 -0.510 -1.169 1.00 1.84 C ATOM 617 C SER A 42 -5.689 -1.232 -1.998 1.00 1.50 C ATOM 618 O SER A 42 -4.514 -0.880 -1.948 1.00 1.39 O ATOM 619 CB SER A 42 -6.959 0.912 -1.695 1.00 1.89 C ATOM 620 OG SER A 42 -7.651 0.882 -2.927 1.00 1.99 O ATOM 0 H SER A 42 -6.029 0.430 0.562 1.00 1.89 H new ATOM 0 HA SER A 42 -7.691 -1.055 -1.259 1.00 1.84 H new ATOM 0 HB2 SER A 42 -7.522 1.497 -0.968 1.00 1.89 H new ATOM 0 HB3 SER A 42 -5.995 1.404 -1.823 1.00 1.89 H new ATOM 0 HG SER A 42 -7.006 0.879 -3.665 1.00 1.99 H new ATOM 626 N GLU A 43 -6.077 -2.219 -2.804 1.00 1.59 N ATOM 627 CA GLU A 43 -5.142 -3.168 -3.442 1.00 1.71 C ATOM 628 C GLU A 43 -4.323 -2.610 -4.625 1.00 1.60 C ATOM 629 O GLU A 43 -3.556 -3.341 -5.254 1.00 2.22 O ATOM 630 CB GLU A 43 -5.886 -4.470 -3.799 1.00 2.50 C ATOM 631 CG GLU A 43 -7.026 -4.299 -4.820 1.00 2.73 C ATOM 632 CD GLU A 43 -8.389 -4.037 -4.163 1.00 4.45 C ATOM 633 OE1 GLU A 43 -9.158 -5.008 -3.959 1.00 5.14 O ATOM 634 OE2 GLU A 43 -8.713 -2.870 -3.822 1.00 5.78 O ATOM 0 H GLU A 43 -7.054 -2.391 -3.040 1.00 1.59 H new ATOM 0 HA GLU A 43 -4.373 -3.377 -2.698 1.00 1.71 H new ATOM 0 HB2 GLU A 43 -5.167 -5.187 -4.194 1.00 2.50 H new ATOM 0 HB3 GLU A 43 -6.296 -4.901 -2.885 1.00 2.50 H new ATOM 0 HG2 GLU A 43 -6.786 -3.472 -5.488 1.00 2.73 H new ATOM 0 HG3 GLU A 43 -7.092 -5.196 -5.435 1.00 2.73 H new ATOM 641 N ASN A 44 -4.466 -1.312 -4.895 1.00 1.50 N ATOM 642 CA ASN A 44 -3.651 -0.487 -5.790 1.00 2.03 C ATOM 643 C ASN A 44 -3.135 0.806 -5.115 1.00 1.98 C ATOM 644 O ASN A 44 -2.515 1.625 -5.788 1.00 2.70 O ATOM 645 CB ASN A 44 -4.474 -0.160 -7.051 1.00 2.40 C ATOM 646 CG ASN A 44 -5.708 0.694 -6.790 1.00 2.52 C ATOM 647 OD1 ASN A 44 -6.188 0.854 -5.674 1.00 3.57 O ATOM 648 ND2 ASN A 44 -6.287 1.271 -7.811 1.00 3.20 N ATOM 0 H ASN A 44 -5.211 -0.768 -4.461 1.00 1.50 H new ATOM 0 HA ASN A 44 -2.761 -1.057 -6.059 1.00 2.03 H new ATOM 0 HB2 ASN A 44 -3.833 0.357 -7.765 1.00 2.40 H new ATOM 0 HB3 ASN A 44 -4.785 -1.094 -7.520 1.00 2.40 H new ATOM 0 HD21 ASN A 44 -7.121 1.841 -7.669 1.00 3.20 H new ATOM 0 HD22 ASN A 44 -5.904 1.151 -8.749 1.00 3.20 H new ATOM 655 N GLY A 45 -3.401 1.009 -3.817 1.00 1.57 N ATOM 656 CA GLY A 45 -3.395 2.310 -3.137 1.00 1.66 C ATOM 657 C GLY A 45 -2.121 3.153 -3.229 1.00 1.61 C ATOM 658 O GLY A 45 -2.225 4.372 -3.344 1.00 2.44 O ATOM 0 H GLY A 45 -3.635 0.241 -3.188 1.00 1.57 H new ATOM 0 HA2 GLY A 45 -4.219 2.902 -3.537 1.00 1.66 H new ATOM 0 HA3 GLY A 45 -3.609 2.138 -2.082 1.00 1.66 H new ATOM 662 N TRP A 46 -0.952 2.498 -3.240 1.00 1.52 N ATOM 663 CA TRP A 46 0.397 3.081 -3.147 1.00 2.38 C ATOM 664 C TRP A 46 0.685 3.792 -1.817 1.00 1.94 C ATOM 665 O TRP A 46 -0.089 4.639 -1.380 1.00 1.92 O ATOM 666 CB TRP A 46 0.677 4.018 -4.335 1.00 3.49 C ATOM 667 CG TRP A 46 1.929 4.813 -4.217 1.00 4.67 C ATOM 668 CD1 TRP A 46 3.169 4.294 -4.265 1.00 5.38 C ATOM 669 CD2 TRP A 46 2.100 6.244 -3.961 1.00 5.50 C ATOM 670 NE1 TRP A 46 4.091 5.275 -3.984 1.00 6.48 N ATOM 671 CE2 TRP A 46 3.497 6.506 -3.825 1.00 6.64 C ATOM 672 CE3 TRP A 46 1.224 7.345 -3.842 1.00 5.55 C ATOM 673 CZ2 TRP A 46 4.000 7.790 -3.575 1.00 7.71 C ATOM 674 CZ3 TRP A 46 1.720 8.642 -3.595 1.00 6.70 C ATOM 675 CH2 TRP A 46 3.103 8.865 -3.460 1.00 7.74 C ATOM 0 H TRP A 46 -0.919 1.482 -3.319 1.00 1.52 H new ATOM 0 HA TRP A 46 1.082 2.234 -3.186 1.00 2.38 H new ATOM 0 HB2 TRP A 46 0.725 3.422 -5.247 1.00 3.49 H new ATOM 0 HB3 TRP A 46 -0.163 4.703 -4.446 1.00 3.49 H new ATOM 0 HD1 TRP A 46 3.405 3.264 -4.490 1.00 5.38 H new ATOM 0 HE1 TRP A 46 5.094 5.110 -3.903 1.00 6.48 H new ATOM 0 HE3 TRP A 46 0.160 7.192 -3.941 1.00 5.55 H new ATOM 0 HZ2 TRP A 46 5.063 7.951 -3.472 1.00 7.71 H new ATOM 0 HZ3 TRP A 46 1.033 9.471 -3.509 1.00 6.70 H new ATOM 0 HH2 TRP A 46 3.474 9.861 -3.268 1.00 7.74 H new ATOM 686 N CYS A 47 1.849 3.520 -1.216 1.00 1.83 N ATOM 687 CA CYS A 47 2.404 4.325 -0.134 1.00 1.61 C ATOM 688 C CYS A 47 3.829 4.800 -0.397 1.00 1.91 C ATOM 689 O CYS A 47 4.624 4.190 -1.118 1.00 2.46 O ATOM 690 CB CYS A 47 2.367 3.555 1.180 1.00 1.32 C ATOM 691 SG CYS A 47 3.780 2.477 1.449 1.00 1.22 S ATOM 0 H CYS A 47 2.434 2.725 -1.474 1.00 1.83 H new ATOM 0 HA CYS A 47 1.774 5.212 -0.072 1.00 1.61 H new ATOM 0 HB2 CYS A 47 2.307 4.267 2.003 1.00 1.32 H new ATOM 0 HB3 CYS A 47 1.457 2.956 1.210 1.00 1.32 H new ATOM 0 HG CYS A 47 4.281 2.125 0.303 1.00 1.22 H new ATOM 696 N ARG A 48 4.173 5.884 0.292 1.00 1.77 N ATOM 697 CA ARG A 48 5.494 6.506 0.276 1.00 2.19 C ATOM 698 C ARG A 48 6.550 5.729 1.071 1.00 2.15 C ATOM 699 O ARG A 48 7.749 5.952 0.862 1.00 2.55 O ATOM 700 CB ARG A 48 5.271 7.951 0.764 1.00 2.60 C ATOM 701 CG ARG A 48 6.510 8.732 1.206 1.00 3.43 C ATOM 702 CD ARG A 48 6.066 10.101 1.729 1.00 3.87 C ATOM 703 NE ARG A 48 7.175 10.840 2.348 1.00 5.18 N ATOM 704 CZ ARG A 48 7.081 11.854 3.184 1.00 6.22 C ATOM 705 NH1 ARG A 48 5.939 12.341 3.577 1.00 6.55 N ATOM 706 NH2 ARG A 48 8.170 12.401 3.630 1.00 7.48 N ATOM 0 H ARG A 48 3.515 6.372 0.900 1.00 1.77 H new ATOM 0 HA ARG A 48 5.921 6.500 -0.727 1.00 2.19 H new ATOM 0 HB2 ARG A 48 4.787 8.509 -0.038 1.00 2.60 H new ATOM 0 HB3 ARG A 48 4.572 7.923 1.600 1.00 2.60 H new ATOM 0 HG2 ARG A 48 7.044 8.185 1.983 1.00 3.43 H new ATOM 0 HG3 ARG A 48 7.199 8.852 0.370 1.00 3.43 H new ATOM 0 HD2 ARG A 48 5.654 10.687 0.907 1.00 3.87 H new ATOM 0 HD3 ARG A 48 5.267 9.969 2.458 1.00 3.87 H new ATOM 0 HE ARG A 48 8.118 10.536 2.105 1.00 5.18 H new ATOM 0 HH11 ARG A 48 5.067 11.936 3.236 1.00 6.55 H new ATOM 0 HH12 ARG A 48 5.916 13.128 4.226 1.00 6.55 H new ATOM 0 HH21 ARG A 48 9.078 12.045 3.333 1.00 7.48 H new ATOM 0 HH22 ARG A 48 8.118 13.187 4.278 1.00 7.48 H new ATOM 720 N LEU A 49 6.153 4.820 1.968 1.00 1.78 N ATOM 721 CA LEU A 49 7.099 4.070 2.796 1.00 1.86 C ATOM 722 C LEU A 49 7.647 2.821 2.091 1.00 1.68 C ATOM 723 O LEU A 49 8.857 2.594 2.137 1.00 2.66 O ATOM 724 CB LEU A 49 6.482 3.811 4.179 1.00 2.49 C ATOM 725 CG LEU A 49 7.419 3.133 5.202 1.00 3.33 C ATOM 726 CD1 LEU A 49 8.779 3.823 5.359 1.00 3.74 C ATOM 727 CD2 LEU A 49 6.761 3.151 6.580 1.00 4.25 C ATOM 0 H LEU A 49 5.175 4.586 2.139 1.00 1.78 H new ATOM 0 HA LEU A 49 7.991 4.676 2.957 1.00 1.86 H new ATOM 0 HB2 LEU A 49 6.146 4.762 4.593 1.00 2.49 H new ATOM 0 HB3 LEU A 49 5.597 3.188 4.053 1.00 2.49 H new ATOM 0 HG LEU A 49 7.587 2.126 4.820 1.00 3.33 H new ATOM 0 HD11 LEU A 49 9.377 3.285 6.095 1.00 3.74 H new ATOM 0 HD12 LEU A 49 9.299 3.825 4.401 1.00 3.74 H new ATOM 0 HD13 LEU A 49 8.630 4.850 5.693 1.00 3.74 H new ATOM 0 HD21 LEU A 49 7.420 2.673 7.304 1.00 4.25 H new ATOM 0 HD22 LEU A 49 6.577 4.182 6.882 1.00 4.25 H new ATOM 0 HD23 LEU A 49 5.815 2.611 6.539 1.00 4.25 H new ATOM 739 N TYR A 50 6.814 2.072 1.368 1.00 1.18 N ATOM 740 CA TYR A 50 7.206 0.833 0.674 1.00 1.53 C ATOM 741 C TYR A 50 7.141 0.906 -0.859 1.00 2.93 C ATOM 742 O TYR A 50 7.587 -0.016 -1.547 1.00 3.75 O ATOM 743 CB TYR A 50 6.403 -0.332 1.265 1.00 1.96 C ATOM 744 CG TYR A 50 7.177 -1.339 2.099 1.00 3.80 C ATOM 745 CD1 TYR A 50 8.280 -0.954 2.891 1.00 5.37 C ATOM 746 CD2 TYR A 50 6.742 -2.678 2.120 1.00 4.84 C ATOM 747 CE1 TYR A 50 8.985 -1.912 3.641 1.00 7.33 C ATOM 748 CE2 TYR A 50 7.434 -3.633 2.888 1.00 6.75 C ATOM 749 CZ TYR A 50 8.573 -3.259 3.631 1.00 7.85 C ATOM 750 OH TYR A 50 9.280 -4.193 4.322 1.00 9.83 O ATOM 0 H TYR A 50 5.830 2.309 1.243 1.00 1.18 H new ATOM 0 HA TYR A 50 8.268 0.669 0.855 1.00 1.53 H new ATOM 0 HB2 TYR A 50 5.607 0.082 1.884 1.00 1.96 H new ATOM 0 HB3 TYR A 50 5.924 -0.866 0.445 1.00 1.96 H new ATOM 0 HD1 TYR A 50 8.584 0.082 2.921 1.00 5.37 H new ATOM 0 HD2 TYR A 50 5.876 -2.973 1.546 1.00 4.84 H new ATOM 0 HE1 TYR A 50 9.843 -1.615 4.225 1.00 7.33 H new ATOM 0 HE2 TYR A 50 7.091 -4.657 2.909 1.00 6.75 H new ATOM 0 HH TYR A 50 9.071 -5.085 3.974 1.00 9.83 H new