USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 Single : A 1 GLY N :NH3+ 135:sc= 0.0155 (180deg=-0.0082) USER MOD Single : A 8 THR OG1 : rot 42:sc= 0.115 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -150:sc= 0.449 USER MOD Single : A 22 SER OG : rot -170:sc= -0.032 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.123 USER MOD Single : A 29 ASN : amide:sc= -0.173 K(o=-0.17,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.714 1.230 4.213 1.00 0.00 N ATOM 2 CA GLY A 1 9.300 0.637 2.957 1.00 0.00 C ATOM 3 C GLY A 1 9.290 1.648 1.832 1.00 0.00 C ATOM 4 O GLY A 1 8.897 2.796 2.036 1.00 0.00 O ATOM 0 H1 GLY A 1 9.078 0.913 4.973 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.688 0.937 4.431 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.673 2.266 4.138 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.973 -0.182 2.703 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.304 0.208 3.069 1.00 0.00 H new ATOM 8 N LEU A 2 9.727 1.233 0.652 1.00 0.00 N ATOM 9 CA LEU A 2 9.767 2.120 -0.504 1.00 0.00 C ATOM 10 C LEU A 2 8.354 2.493 -0.939 1.00 0.00 C ATOM 11 O LEU A 2 7.511 1.622 -1.136 1.00 0.00 O ATOM 12 CB LEU A 2 10.518 1.465 -1.673 1.00 0.00 C ATOM 13 CG LEU A 2 12.039 1.345 -1.508 1.00 0.00 C ATOM 14 CD1 LEU A 2 12.404 0.264 -0.500 1.00 0.00 C ATOM 15 CD2 LEU A 2 12.694 1.062 -2.852 1.00 0.00 C ATOM 0 H LEU A 2 10.060 0.286 0.469 1.00 0.00 H new ATOM 0 HA LEU A 2 10.300 3.025 -0.214 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.109 0.467 -1.829 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.314 2.038 -2.578 1.00 0.00 H new ATOM 0 HG LEU A 2 12.412 2.295 -1.126 1.00 0.00 H new ATOM 0 HD11 LEU A 2 13.488 0.205 -0.407 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.969 0.508 0.469 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.016 -0.696 -0.840 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.773 0.979 -2.721 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.305 0.128 -3.257 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.474 1.876 -3.543 1.00 0.00 H new ATOM 27 N PRO A 3 8.078 3.800 -1.095 1.00 0.00 N ATOM 28 CA PRO A 3 6.756 4.300 -1.508 1.00 0.00 C ATOM 29 C PRO A 3 6.466 4.057 -2.991 1.00 0.00 C ATOM 30 O PRO A 3 6.039 4.959 -3.711 1.00 0.00 O ATOM 31 CB PRO A 3 6.843 5.798 -1.214 1.00 0.00 C ATOM 32 CG PRO A 3 8.291 6.123 -1.335 1.00 0.00 C ATOM 33 CD PRO A 3 9.035 4.900 -0.874 1.00 0.00 C ATOM 0 HA PRO A 3 5.947 3.791 -0.984 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.247 6.376 -1.921 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.467 6.028 -0.217 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.550 6.371 -2.364 1.00 0.00 H new ATOM 0 HG3 PRO A 3 8.548 6.988 -0.724 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.953 4.752 -1.443 1.00 0.00 H new ATOM 0 HD3 PRO A 3 9.320 4.977 0.175 1.00 0.00 H new ATOM 41 N VAL A 4 6.702 2.833 -3.433 1.00 0.00 N ATOM 42 CA VAL A 4 6.469 2.448 -4.816 1.00 0.00 C ATOM 43 C VAL A 4 5.160 1.670 -4.923 1.00 0.00 C ATOM 44 O VAL A 4 4.567 1.556 -5.996 1.00 0.00 O ATOM 45 CB VAL A 4 7.635 1.585 -5.360 1.00 0.00 C ATOM 46 CG1 VAL A 4 7.481 1.326 -6.852 1.00 0.00 C ATOM 47 CG2 VAL A 4 8.974 2.245 -5.069 1.00 0.00 C ATOM 0 H VAL A 4 7.060 2.080 -2.846 1.00 0.00 H new ATOM 0 HA VAL A 4 6.406 3.356 -5.416 1.00 0.00 H new ATOM 0 HB VAL A 4 7.604 0.624 -4.847 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.315 0.718 -7.204 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.545 0.799 -7.035 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.473 2.276 -7.387 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.779 1.622 -5.459 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.008 3.224 -5.547 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.096 2.362 -3.992 1.00 0.00 H new ATOM 57 N CYS A 5 4.734 1.125 -3.792 1.00 0.00 N ATOM 58 CA CYS A 5 3.513 0.336 -3.712 1.00 0.00 C ATOM 59 C CYS A 5 2.284 1.166 -4.057 1.00 0.00 C ATOM 60 O CYS A 5 2.268 2.387 -3.882 1.00 0.00 O ATOM 61 CB CYS A 5 3.346 -0.219 -2.304 1.00 0.00 C ATOM 62 SG CYS A 5 4.917 -0.519 -1.435 1.00 0.00 S ATOM 0 H CYS A 5 5.226 1.218 -2.903 1.00 0.00 H new ATOM 0 HA CYS A 5 3.601 -0.476 -4.434 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.746 0.478 -1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.788 -1.154 -2.357 1.00 0.00 H new ATOM 67 N GLY A 6 1.251 0.486 -4.525 1.00 0.00 N ATOM 68 CA GLY A 6 0.015 1.149 -4.875 1.00 0.00 C ATOM 69 C GLY A 6 -1.143 0.178 -4.917 1.00 0.00 C ATOM 70 O GLY A 6 -2.110 0.376 -5.653 1.00 0.00 O ATOM 0 H GLY A 6 1.248 -0.524 -4.670 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.195 1.936 -4.150 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.122 1.631 -5.847 1.00 0.00 H new ATOM 74 N GLU A 7 -1.044 -0.877 -4.123 1.00 0.00 N ATOM 75 CA GLU A 7 -2.087 -1.887 -4.066 1.00 0.00 C ATOM 76 C GLU A 7 -3.170 -1.470 -3.083 1.00 0.00 C ATOM 77 O GLU A 7 -2.873 -0.979 -1.990 1.00 0.00 O ATOM 78 CB GLU A 7 -1.525 -3.251 -3.649 1.00 0.00 C ATOM 79 CG GLU A 7 -0.219 -3.621 -4.332 1.00 0.00 C ATOM 80 CD GLU A 7 0.991 -3.095 -3.588 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.239 -3.553 -2.456 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.686 -2.215 -4.128 1.00 0.00 O ATOM 0 H GLU A 7 -0.250 -1.055 -3.508 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.511 -1.978 -5.066 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.371 -3.254 -2.570 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.267 -4.019 -3.867 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.149 -4.706 -4.413 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.218 -3.225 -5.347 1.00 0.00 H new ATOM 89 N THR A 8 -4.418 -1.668 -3.464 1.00 0.00 N ATOM 90 CA THR A 8 -5.527 -1.323 -2.606 1.00 0.00 C ATOM 91 C THR A 8 -5.639 -2.318 -1.460 1.00 0.00 C ATOM 92 O THR A 8 -5.759 -3.523 -1.680 1.00 0.00 O ATOM 93 CB THR A 8 -6.841 -1.304 -3.391 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.931 -2.478 -4.207 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.943 -0.059 -4.259 1.00 0.00 C ATOM 0 H THR A 8 -4.686 -2.067 -4.364 1.00 0.00 H new ATOM 0 HA THR A 8 -5.341 -0.326 -2.205 1.00 0.00 H new ATOM 0 HB THR A 8 -7.667 -1.289 -2.680 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.620 -3.255 -3.698 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.886 -0.072 -4.805 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.902 0.829 -3.628 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.114 -0.040 -4.967 1.00 0.00 H new ATOM 103 N CYS A 9 -5.616 -1.809 -0.243 1.00 0.00 N ATOM 104 CA CYS A 9 -5.722 -2.650 0.943 1.00 0.00 C ATOM 105 C CYS A 9 -7.182 -2.825 1.328 1.00 0.00 C ATOM 106 O CYS A 9 -7.534 -2.829 2.502 1.00 0.00 O ATOM 107 CB CYS A 9 -4.959 -2.025 2.105 1.00 0.00 C ATOM 108 SG CYS A 9 -4.744 -3.130 3.540 1.00 0.00 S ATOM 0 H CYS A 9 -5.525 -0.813 -0.045 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.289 -3.625 0.717 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.977 -1.711 1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.484 -1.126 2.428 1.00 0.00 H new ATOM 113 N VAL A 10 -8.031 -2.957 0.325 1.00 0.00 N ATOM 114 CA VAL A 10 -9.458 -3.116 0.555 1.00 0.00 C ATOM 115 C VAL A 10 -9.746 -4.394 1.344 1.00 0.00 C ATOM 116 O VAL A 10 -10.638 -4.423 2.192 1.00 0.00 O ATOM 117 CB VAL A 10 -10.255 -3.103 -0.774 1.00 0.00 C ATOM 118 CG1 VAL A 10 -9.788 -4.204 -1.714 1.00 0.00 C ATOM 119 CG2 VAL A 10 -11.750 -3.216 -0.512 1.00 0.00 C ATOM 0 H VAL A 10 -7.758 -2.957 -0.658 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.789 -2.264 1.148 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.064 -2.147 -1.262 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.368 -4.166 -2.636 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.732 -4.063 -1.944 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.929 -5.174 -1.237 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.287 -3.205 -1.460 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.958 -4.149 0.012 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.077 -2.375 0.100 1.00 0.00 H new ATOM 129 N GLY A 11 -8.973 -5.436 1.070 1.00 0.00 N ATOM 130 CA GLY A 11 -9.149 -6.697 1.765 1.00 0.00 C ATOM 131 C GLY A 11 -8.175 -6.874 2.915 1.00 0.00 C ATOM 132 O GLY A 11 -7.871 -8.001 3.301 1.00 0.00 O ATOM 0 H GLY A 11 -8.225 -5.431 0.377 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.169 -6.758 2.145 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.023 -7.517 1.058 1.00 0.00 H new ATOM 136 N GLY A 12 -7.701 -5.759 3.466 1.00 0.00 N ATOM 137 CA GLY A 12 -6.770 -5.808 4.584 1.00 0.00 C ATOM 138 C GLY A 12 -5.489 -6.556 4.261 1.00 0.00 C ATOM 139 O GLY A 12 -5.027 -7.377 5.052 1.00 0.00 O ATOM 0 H GLY A 12 -7.946 -4.818 3.157 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.523 -4.791 4.888 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.258 -6.285 5.434 1.00 0.00 H new ATOM 143 N THR A 13 -4.914 -6.276 3.101 1.00 0.00 N ATOM 144 CA THR A 13 -3.688 -6.931 2.689 1.00 0.00 C ATOM 145 C THR A 13 -2.866 -6.030 1.775 1.00 0.00 C ATOM 146 O THR A 13 -3.406 -5.152 1.098 1.00 0.00 O ATOM 147 CB THR A 13 -3.982 -8.272 1.987 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.764 -8.980 1.721 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.749 -8.061 0.686 1.00 0.00 C ATOM 0 H THR A 13 -5.279 -5.599 2.431 1.00 0.00 H new ATOM 0 HA THR A 13 -3.108 -7.133 3.589 1.00 0.00 H new ATOM 0 HB THR A 13 -4.602 -8.865 2.660 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.969 -9.829 1.277 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.940 -9.026 0.216 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.697 -7.566 0.899 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.159 -7.440 0.012 1.00 0.00 H new ATOM 157 N CYS A 14 -1.563 -6.265 1.765 1.00 0.00 N ATOM 158 CA CYS A 14 -0.635 -5.502 0.941 1.00 0.00 C ATOM 159 C CYS A 14 0.273 -6.450 0.175 1.00 0.00 C ATOM 160 O CYS A 14 0.714 -7.465 0.716 1.00 0.00 O ATOM 161 CB CYS A 14 0.202 -4.555 1.805 1.00 0.00 C ATOM 162 SG CYS A 14 -0.765 -3.236 2.610 1.00 0.00 S ATOM 0 H CYS A 14 -1.118 -6.990 2.328 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.209 -4.904 0.233 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.713 -5.136 2.572 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.973 -4.099 1.184 1.00 0.00 H new ATOM 167 N ASN A 15 0.539 -6.127 -1.082 1.00 0.00 N ATOM 168 CA ASN A 15 1.382 -6.965 -1.922 1.00 0.00 C ATOM 169 C ASN A 15 2.862 -6.647 -1.734 1.00 0.00 C ATOM 170 O ASN A 15 3.675 -7.549 -1.547 1.00 0.00 O ATOM 171 CB ASN A 15 1.003 -6.787 -3.394 1.00 0.00 C ATOM 172 CG ASN A 15 1.913 -7.557 -4.335 1.00 0.00 C ATOM 173 OD1 ASN A 15 1.902 -8.786 -4.365 1.00 0.00 O ATOM 174 ND2 ASN A 15 2.714 -6.835 -5.106 1.00 0.00 N ATOM 0 H ASN A 15 0.183 -5.290 -1.543 1.00 0.00 H new ATOM 0 HA ASN A 15 1.217 -8.000 -1.622 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -0.026 -7.116 -3.542 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.039 -5.728 -3.648 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.351 -7.298 -5.754 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.693 -5.817 -5.051 1.00 0.00 H new ATOM 181 N THR A 16 3.210 -5.367 -1.820 1.00 0.00 N ATOM 182 CA THR A 16 4.601 -4.952 -1.694 1.00 0.00 C ATOM 183 C THR A 16 5.061 -4.867 -0.231 1.00 0.00 C ATOM 184 O THR A 16 4.669 -3.956 0.532 1.00 0.00 O ATOM 185 CB THR A 16 4.829 -3.603 -2.397 1.00 0.00 C ATOM 186 OG1 THR A 16 4.162 -3.604 -3.671 1.00 0.00 O ATOM 187 CG2 THR A 16 6.317 -3.352 -2.606 1.00 0.00 C ATOM 0 H THR A 16 2.552 -4.604 -1.976 1.00 0.00 H new ATOM 0 HA THR A 16 5.203 -5.720 -2.179 1.00 0.00 H new ATOM 0 HB THR A 16 4.424 -2.811 -1.768 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.307 -2.743 -4.117 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.458 -2.393 -3.105 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.823 -3.337 -1.640 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.737 -4.147 -3.223 1.00 0.00 H new ATOM 195 N PRO A 17 5.928 -5.812 0.179 1.00 0.00 N ATOM 196 CA PRO A 17 6.462 -5.855 1.533 1.00 0.00 C ATOM 197 C PRO A 17 7.251 -4.604 1.847 1.00 0.00 C ATOM 198 O PRO A 17 8.137 -4.198 1.097 1.00 0.00 O ATOM 199 CB PRO A 17 7.367 -7.093 1.548 1.00 0.00 C ATOM 200 CG PRO A 17 6.954 -7.893 0.360 1.00 0.00 C ATOM 201 CD PRO A 17 6.468 -6.899 -0.656 1.00 0.00 C ATOM 0 HA PRO A 17 5.675 -5.907 2.285 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.419 -6.813 1.488 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.241 -7.662 2.469 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.790 -8.473 -0.030 1.00 0.00 H new ATOM 0 HG3 PRO A 17 6.168 -8.602 0.620 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.276 -6.551 -1.299 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.705 -7.326 -1.306 1.00 0.00 H new ATOM 209 N GLY A 18 6.888 -3.981 2.945 1.00 0.00 N ATOM 210 CA GLY A 18 7.525 -2.758 3.339 1.00 0.00 C ATOM 211 C GLY A 18 6.502 -1.664 3.464 1.00 0.00 C ATOM 212 O GLY A 18 6.649 -0.753 4.275 1.00 0.00 O ATOM 0 H GLY A 18 6.155 -4.305 3.576 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.040 -2.896 4.290 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.281 -2.479 2.605 1.00 0.00 H new ATOM 216 N CYS A 19 5.439 -1.766 2.670 1.00 0.00 N ATOM 217 CA CYS A 19 4.381 -0.768 2.729 1.00 0.00 C ATOM 218 C CYS A 19 3.335 -1.159 3.765 1.00 0.00 C ATOM 219 O CYS A 19 3.029 -2.338 3.943 1.00 0.00 O ATOM 220 CB CYS A 19 3.745 -0.562 1.357 1.00 0.00 C ATOM 221 SG CYS A 19 4.710 0.542 0.277 1.00 0.00 S ATOM 0 H CYS A 19 5.291 -2.514 1.992 1.00 0.00 H new ATOM 0 HA CYS A 19 4.823 0.180 3.034 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.631 -1.529 0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.744 -0.150 1.486 1.00 0.00 H new ATOM 226 N THR A 20 2.807 -0.166 4.459 1.00 0.00 N ATOM 227 CA THR A 20 1.813 -0.388 5.491 1.00 0.00 C ATOM 228 C THR A 20 0.407 -0.170 4.937 1.00 0.00 C ATOM 229 O THR A 20 0.205 0.629 4.024 1.00 0.00 O ATOM 230 CB THR A 20 2.065 0.551 6.686 1.00 0.00 C ATOM 231 OG1 THR A 20 3.471 0.570 6.990 1.00 0.00 O ATOM 232 CG2 THR A 20 1.289 0.098 7.917 1.00 0.00 C ATOM 0 H THR A 20 3.055 0.814 4.323 1.00 0.00 H new ATOM 0 HA THR A 20 1.895 -1.420 5.832 1.00 0.00 H new ATOM 0 HB THR A 20 1.724 1.550 6.414 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.596 0.735 7.948 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.487 0.780 8.744 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.222 0.098 7.695 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.602 -0.909 8.194 1.00 0.00 H new ATOM 240 N CYS A 21 -0.553 -0.890 5.483 1.00 0.00 N ATOM 241 CA CYS A 21 -1.929 -0.775 5.038 1.00 0.00 C ATOM 242 C CYS A 21 -2.565 0.512 5.546 1.00 0.00 C ATOM 243 O CYS A 21 -2.544 0.804 6.742 1.00 0.00 O ATOM 244 CB CYS A 21 -2.745 -1.978 5.510 1.00 0.00 C ATOM 245 SG CYS A 21 -4.522 -1.874 5.115 1.00 0.00 S ATOM 0 H CYS A 21 -0.406 -1.562 6.236 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.925 -0.751 3.948 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.336 -2.881 5.058 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.629 -2.081 6.589 1.00 0.00 H new ATOM 250 N SER A 22 -3.147 1.263 4.630 1.00 0.00 N ATOM 251 CA SER A 22 -3.820 2.503 4.951 1.00 0.00 C ATOM 252 C SER A 22 -5.152 2.494 4.221 1.00 0.00 C ATOM 253 O SER A 22 -5.353 3.227 3.254 1.00 0.00 O ATOM 254 CB SER A 22 -2.963 3.702 4.539 1.00 0.00 C ATOM 255 OG SER A 22 -1.675 3.621 5.128 1.00 0.00 O ATOM 0 H SER A 22 -3.165 1.027 3.638 1.00 0.00 H new ATOM 0 HA SER A 22 -3.984 2.591 6.025 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.871 3.734 3.453 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.451 4.627 4.845 1.00 0.00 H new ATOM 0 HG SER A 22 -1.197 4.465 4.986 1.00 0.00 H new ATOM 261 N TRP A 23 -6.018 1.581 4.675 1.00 0.00 N ATOM 262 CA TRP A 23 -7.341 1.340 4.096 1.00 0.00 C ATOM 263 C TRP A 23 -7.945 2.590 3.458 1.00 0.00 C ATOM 264 O TRP A 23 -8.006 3.653 4.077 1.00 0.00 O ATOM 265 CB TRP A 23 -8.291 0.805 5.169 1.00 0.00 C ATOM 266 CG TRP A 23 -9.425 -0.005 4.612 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.386 -1.320 4.250 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.755 0.448 4.337 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.613 -1.715 3.774 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.471 -0.649 3.817 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.414 1.672 4.484 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.809 -0.555 3.444 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.740 1.763 4.113 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.426 0.655 3.599 1.00 0.00 C ATOM 0 H TRP A 23 -5.813 0.978 5.471 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.210 0.602 3.304 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.726 0.191 5.870 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.697 1.643 5.735 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.517 -1.957 4.326 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.847 -2.651 3.442 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.894 2.532 4.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.340 -1.407 3.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.258 2.705 4.221 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.464 0.759 3.319 1.00 0.00 H new ATOM 285 N PRO A 24 -8.392 2.471 2.199 1.00 0.00 N ATOM 286 CA PRO A 24 -8.340 1.230 1.439 1.00 0.00 C ATOM 287 C PRO A 24 -7.128 1.116 0.501 1.00 0.00 C ATOM 288 O PRO A 24 -7.239 0.531 -0.576 1.00 0.00 O ATOM 289 CB PRO A 24 -9.626 1.328 0.622 1.00 0.00 C ATOM 290 CG PRO A 24 -9.811 2.795 0.365 1.00 0.00 C ATOM 291 CD PRO A 24 -9.008 3.543 1.408 1.00 0.00 C ATOM 0 HA PRO A 24 -8.247 0.357 2.085 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.544 0.771 -0.311 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.473 0.913 1.168 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.473 3.054 -0.638 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.865 3.065 0.426 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.257 4.187 0.951 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.643 4.181 2.022 1.00 0.00 H new ATOM 299 N VAL A 25 -5.974 1.664 0.889 1.00 0.00 N ATOM 300 CA VAL A 25 -4.781 1.599 0.031 1.00 0.00 C ATOM 301 C VAL A 25 -3.484 1.412 0.825 1.00 0.00 C ATOM 302 O VAL A 25 -3.292 2.009 1.879 1.00 0.00 O ATOM 303 CB VAL A 25 -4.634 2.867 -0.848 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.673 2.889 -1.960 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.735 4.130 -0.003 1.00 0.00 C ATOM 0 H VAL A 25 -5.837 2.150 1.775 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.935 0.724 -0.601 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.646 2.837 -1.306 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.545 3.790 -2.560 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.547 2.011 -2.593 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.672 2.882 -1.525 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.629 5.006 -0.643 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.705 4.159 0.493 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.944 4.130 0.747 1.00 0.00 H new ATOM 315 N CYS A 26 -2.590 0.587 0.305 1.00 0.00 N ATOM 316 CA CYS A 26 -1.303 0.350 0.946 1.00 0.00 C ATOM 317 C CYS A 26 -0.319 1.452 0.566 1.00 0.00 C ATOM 318 O CYS A 26 -0.186 1.789 -0.609 1.00 0.00 O ATOM 319 CB CYS A 26 -0.748 -1.014 0.547 1.00 0.00 C ATOM 320 SG CYS A 26 -1.793 -2.406 1.071 1.00 0.00 S ATOM 0 H CYS A 26 -2.731 0.068 -0.562 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.446 0.360 2.027 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.630 -1.046 -0.536 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.245 -1.133 0.979 1.00 0.00 H new ATOM 325 N THR A 27 0.370 2.009 1.551 1.00 0.00 N ATOM 326 CA THR A 27 1.338 3.062 1.293 1.00 0.00 C ATOM 327 C THR A 27 2.428 3.049 2.357 1.00 0.00 C ATOM 328 O THR A 27 2.296 2.373 3.380 1.00 0.00 O ATOM 329 CB THR A 27 0.667 4.455 1.234 1.00 0.00 C ATOM 330 OG1 THR A 27 1.613 5.446 0.814 1.00 0.00 O ATOM 331 CG2 THR A 27 0.082 4.847 2.583 1.00 0.00 C ATOM 0 H THR A 27 0.277 1.750 2.533 1.00 0.00 H new ATOM 0 HA THR A 27 1.785 2.867 0.318 1.00 0.00 H new ATOM 0 HB THR A 27 -0.146 4.399 0.510 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.175 6.322 0.779 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.382 5.831 2.507 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.668 4.114 2.881 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.876 4.877 3.329 1.00 0.00 H new ATOM 339 N ARG A 28 3.495 3.794 2.116 1.00 0.00 N ATOM 340 CA ARG A 28 4.603 3.872 3.054 1.00 0.00 C ATOM 341 C ARG A 28 5.621 4.905 2.614 1.00 0.00 C ATOM 342 O ARG A 28 5.324 5.785 1.806 1.00 0.00 O ATOM 343 CB ARG A 28 5.284 2.508 3.203 1.00 0.00 C ATOM 344 CG ARG A 28 5.225 1.955 4.617 1.00 0.00 C ATOM 345 CD ARG A 28 6.128 2.718 5.567 1.00 0.00 C ATOM 346 NE ARG A 28 5.925 2.310 6.954 1.00 0.00 N ATOM 347 CZ ARG A 28 6.711 2.686 7.964 1.00 0.00 C ATOM 348 NH1 ARG A 28 7.779 3.444 7.731 1.00 0.00 N ATOM 349 NH2 ARG A 28 6.430 2.295 9.202 1.00 0.00 N ATOM 0 H ARG A 28 3.617 4.356 1.274 1.00 0.00 H new ATOM 0 HA ARG A 28 4.195 4.174 4.019 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.812 1.798 2.523 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.327 2.596 2.898 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.198 1.999 4.980 1.00 0.00 H new ATOM 0 HG3 ARG A 28 5.515 0.904 4.607 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.169 2.554 5.289 1.00 0.00 H new ATOM 0 HD3 ARG A 28 5.936 3.787 5.471 1.00 0.00 H new ATOM 0 HE ARG A 28 5.134 1.701 7.163 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.998 3.738 6.779 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.379 3.731 8.504 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.615 1.708 9.379 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.030 2.581 9.976 1.00 0.00 H new ATOM 363 N ASN A 29 6.820 4.770 3.155 1.00 0.00 N ATOM 364 CA ASN A 29 7.939 5.663 2.860 1.00 0.00 C ATOM 365 C ASN A 29 9.135 5.270 3.719 1.00 0.00 C ATOM 366 O ASN A 29 8.979 4.524 4.694 1.00 0.00 O ATOM 367 CB ASN A 29 7.567 7.127 3.134 1.00 0.00 C ATOM 368 CG ASN A 29 8.630 8.103 2.658 1.00 0.00 C ATOM 369 OD1 ASN A 29 9.776 8.059 3.097 1.00 0.00 O ATOM 370 ND2 ASN A 29 8.253 8.994 1.753 1.00 0.00 N ATOM 0 H ASN A 29 7.051 4.031 3.819 1.00 0.00 H new ATOM 0 HA ASN A 29 8.189 5.568 1.803 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.623 7.356 2.640 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.408 7.263 4.204 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.924 9.675 1.397 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.292 8.999 1.412 1.00 0.00 H new TER 377 ASN A 29