USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 139 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 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.518 K(o=-0.52,f=-5.1!) USER MOD Single : A 11 ASN : amide:sc= -0.157 K(o=-0.16,f=-1.8!) USER MOD Single : A 17 ASN : amide:sc= -2.16 X(o=-2.2,f=-2.1) USER MOD Single : A 20 ASN : amide:sc= -1.72 K(o=-1.7,f=0.056!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -46:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 11.429 2.746 -2.644 1.00 21.30 N ATOM 16 CA THR A 2 10.874 3.385 -1.455 1.00 73.41 C ATOM 17 C THR A 2 9.447 2.910 -1.201 1.00 61.15 C ATOM 18 O THR A 2 8.661 2.746 -2.134 1.00 4.33 O ATOM 19 CB THR A 2 10.895 4.907 -1.609 1.00 31.51 C ATOM 20 OG1 THR A 2 9.926 5.343 -2.575 1.00 24.14 O ATOM 21 CG2 THR A 2 12.259 5.390 -2.057 1.00 53.35 C ATOM 0 HA THR A 2 11.491 3.105 -0.601 1.00 73.41 H new ATOM 0 HB THR A 2 10.656 5.326 -0.632 1.00 31.51 H new ATOM 0 HG1 THR A 2 9.959 6.319 -2.653 1.00 24.14 H new ATOM 0 HG21 THR A 2 12.245 6.475 -2.158 1.00 53.35 H new ATOM 0 HG22 THR A 2 13.007 5.104 -1.318 1.00 53.35 H new ATOM 0 HG23 THR A 2 12.507 4.939 -3.018 1.00 53.35 H new ATOM 28 N CYS A 3 9.118 2.692 0.069 1.00 23.12 N ATOM 29 CA CYS A 3 7.785 2.236 0.445 1.00 52.33 C ATOM 30 C CYS A 3 7.178 3.146 1.508 1.00 11.30 C ATOM 31 O CYS A 3 7.803 3.426 2.531 1.00 13.01 O ATOM 32 CB CYS A 3 7.839 0.796 0.958 1.00 2.30 C ATOM 33 SG CYS A 3 7.764 -0.468 -0.353 1.00 33.30 S ATOM 0 H CYS A 3 9.756 2.824 0.854 1.00 23.12 H new ATOM 0 HA CYS A 3 7.153 2.273 -0.442 1.00 52.33 H new ATOM 0 HB2 CYS A 3 8.759 0.659 1.527 1.00 2.30 H new ATOM 0 HB3 CYS A 3 7.011 0.637 1.648 1.00 2.30 H new ATOM 38 N VAL A 4 5.956 3.608 1.256 1.00 4.02 N ATOM 39 CA VAL A 4 5.261 4.489 2.189 1.00 15.34 C ATOM 40 C VAL A 4 4.463 3.691 3.215 1.00 0.12 C ATOM 41 O VAL A 4 4.338 2.471 3.107 1.00 1.43 O ATOM 42 CB VAL A 4 4.309 5.450 1.452 1.00 72.31 C ATOM 43 CG1 VAL A 4 5.079 6.307 0.458 1.00 33.53 C ATOM 44 CG2 VAL A 4 3.197 4.678 0.754 1.00 1.30 C ATOM 0 H VAL A 4 5.427 3.386 0.413 1.00 4.02 H new ATOM 0 HA VAL A 4 6.028 5.069 2.702 1.00 15.34 H new ATOM 0 HB VAL A 4 3.851 6.110 2.188 1.00 72.31 H new ATOM 0 HG11 VAL A 4 4.390 6.979 -0.053 1.00 33.53 H new ATOM 0 HG12 VAL A 4 5.831 6.892 0.988 1.00 33.53 H new ATOM 0 HG13 VAL A 4 5.568 5.664 -0.274 1.00 33.53 H new ATOM 0 HG21 VAL A 4 2.537 5.376 0.240 1.00 1.30 H new ATOM 0 HG22 VAL A 4 3.632 3.989 0.029 1.00 1.30 H new ATOM 0 HG23 VAL A 4 2.626 4.115 1.492 1.00 1.30 H new ATOM 54 N SER A 5 3.922 4.389 4.209 1.00 34.41 N ATOM 55 CA SER A 5 3.134 3.748 5.253 1.00 2.10 C ATOM 56 C SER A 5 1.928 3.027 4.659 1.00 20.14 C ATOM 57 O SER A 5 1.805 1.807 4.772 1.00 32.21 O ATOM 58 CB SER A 5 2.668 4.785 6.278 1.00 4.11 C ATOM 59 OG SER A 5 3.587 4.889 7.352 1.00 0.13 O ATOM 0 H SER A 5 4.016 5.399 4.312 1.00 34.41 H new ATOM 0 HA SER A 5 3.766 3.012 5.751 1.00 2.10 H new ATOM 0 HB2 SER A 5 2.558 5.755 5.794 1.00 4.11 H new ATOM 0 HB3 SER A 5 1.686 4.507 6.661 1.00 4.11 H new ATOM 0 HG SER A 5 3.268 5.559 7.992 1.00 0.13 H new ATOM 65 N CYS A 6 1.037 3.787 4.026 1.00 52.03 N ATOM 66 CA CYS A 6 -0.158 3.216 3.418 1.00 63.23 C ATOM 67 C CYS A 6 -0.547 3.969 2.151 1.00 24.41 C ATOM 68 O CYS A 6 -0.639 5.197 2.150 1.00 31.30 O ATOM 69 CB CYS A 6 -1.332 3.262 4.397 1.00 11.41 C ATOM 70 SG CYS A 6 -1.069 2.357 5.954 1.00 43.45 S ATOM 0 H CYS A 6 1.122 4.798 3.922 1.00 52.03 H new ATOM 0 HA CYS A 6 0.071 2.181 3.163 1.00 63.23 H new ATOM 0 HB2 CYS A 6 -1.549 4.304 4.632 1.00 11.41 H new ATOM 0 HB3 CYS A 6 -2.214 2.856 3.902 1.00 11.41 H new ATOM 75 N VAL A 7 -0.805 3.226 1.081 1.00 53.02 N ATOM 76 CA VAL A 7 -1.221 3.824 -0.181 1.00 54.13 C ATOM 77 C VAL A 7 -2.636 3.373 -0.522 1.00 24.14 C ATOM 78 O VAL A 7 -2.903 2.179 -0.630 1.00 73.43 O ATOM 79 CB VAL A 7 -0.273 3.450 -1.340 1.00 13.20 C ATOM 80 CG1 VAL A 7 0.951 4.354 -1.342 1.00 2.03 C ATOM 81 CG2 VAL A 7 0.133 1.986 -1.252 1.00 41.24 C ATOM 0 H VAL A 7 -0.733 2.209 1.063 1.00 53.02 H new ATOM 0 HA VAL A 7 -1.188 4.906 -0.057 1.00 54.13 H new ATOM 0 HB VAL A 7 -0.805 3.596 -2.280 1.00 13.20 H new ATOM 0 HG11 VAL A 7 1.608 4.075 -2.166 1.00 2.03 H new ATOM 0 HG12 VAL A 7 0.637 5.391 -1.463 1.00 2.03 H new ATOM 0 HG13 VAL A 7 1.486 4.244 -0.399 1.00 2.03 H new ATOM 0 HG21 VAL A 7 0.801 1.743 -2.078 1.00 41.24 H new ATOM 0 HG22 VAL A 7 0.645 1.807 -0.307 1.00 41.24 H new ATOM 0 HG23 VAL A 7 -0.756 1.358 -1.308 1.00 41.24 H new ATOM 91 N ASN A 8 -3.541 4.331 -0.670 1.00 40.34 N ATOM 92 CA ASN A 8 -4.933 4.017 -0.972 1.00 45.32 C ATOM 93 C ASN A 8 -5.128 3.676 -2.445 1.00 32.13 C ATOM 94 O ASN A 8 -4.476 4.243 -3.322 1.00 61.14 O ATOM 95 CB ASN A 8 -5.836 5.187 -0.580 1.00 64.32 C ATOM 96 CG ASN A 8 -7.261 4.752 -0.306 1.00 0.45 C ATOM 97 OD1 ASN A 8 -7.923 4.170 -1.165 1.00 0.10 O ATOM 98 ND2 ASN A 8 -7.741 5.033 0.900 1.00 20.45 N ATOM 0 H ASN A 8 -3.339 5.327 -0.587 1.00 40.34 H new ATOM 0 HA ASN A 8 -5.207 3.138 -0.388 1.00 45.32 H new ATOM 0 HB2 ASN A 8 -5.431 5.673 0.307 1.00 64.32 H new ATOM 0 HB3 ASN A 8 -5.833 5.928 -1.379 1.00 64.32 H new ATOM 0 HD21 ASN A 8 -8.694 4.765 1.145 1.00 20.45 H new ATOM 0 HD22 ASN A 8 -7.157 5.517 1.581 1.00 20.45 H new ATOM 105 N PHE A 9 -6.040 2.743 -2.701 1.00 23.23 N ATOM 106 CA PHE A 9 -6.349 2.309 -4.057 1.00 42.12 C ATOM 107 C PHE A 9 -7.849 2.078 -4.209 1.00 25.41 C ATOM 108 O PHE A 9 -8.465 1.380 -3.400 1.00 44.54 O ATOM 109 CB PHE A 9 -5.590 1.025 -4.393 1.00 21.11 C ATOM 110 CG PHE A 9 -4.096 1.165 -4.315 1.00 64.41 C ATOM 111 CD1 PHE A 9 -3.457 2.248 -4.899 1.00 12.12 C ATOM 112 CD2 PHE A 9 -3.332 0.214 -3.659 1.00 55.22 C ATOM 113 CE1 PHE A 9 -2.083 2.378 -4.830 1.00 24.42 C ATOM 114 CE2 PHE A 9 -1.958 0.339 -3.586 1.00 0.32 C ATOM 115 CZ PHE A 9 -1.333 1.423 -4.173 1.00 14.52 C ATOM 0 H PHE A 9 -6.582 2.270 -1.978 1.00 23.23 H new ATOM 0 HA PHE A 9 -6.038 3.093 -4.748 1.00 42.12 H new ATOM 0 HB2 PHE A 9 -5.908 0.237 -3.710 1.00 21.11 H new ATOM 0 HB3 PHE A 9 -5.863 0.705 -5.398 1.00 21.11 H new ATOM 0 HD1 PHE A 9 -4.039 2.998 -5.413 1.00 12.12 H new ATOM 0 HD2 PHE A 9 -3.816 -0.635 -3.199 1.00 55.22 H new ATOM 0 HE1 PHE A 9 -1.596 3.226 -5.289 1.00 24.42 H new ATOM 0 HE2 PHE A 9 -1.373 -0.409 -3.071 1.00 0.32 H new ATOM 0 HZ PHE A 9 -0.259 1.523 -4.118 1.00 14.52 H new ATOM 125 N GLY A 10 -8.431 2.672 -5.246 1.00 2.01 N ATOM 126 CA GLY A 10 -9.854 2.524 -5.482 1.00 22.30 C ATOM 127 C GLY A 10 -10.696 3.064 -4.340 1.00 5.23 C ATOM 128 O GLY A 10 -11.879 2.743 -4.230 1.00 62.33 O ATOM 0 H GLY A 10 -7.942 3.253 -5.927 1.00 2.01 H new ATOM 0 HA2 GLY A 10 -10.122 3.043 -6.402 1.00 22.30 H new ATOM 0 HA3 GLY A 10 -10.086 1.470 -5.632 1.00 22.30 H new ATOM 132 N ASN A 11 -10.085 3.884 -3.488 1.00 4.42 N ATOM 133 CA ASN A 11 -10.788 4.468 -2.351 1.00 60.31 C ATOM 134 C ASN A 11 -11.402 3.380 -1.474 1.00 12.22 C ATOM 135 O ASN A 11 -12.567 3.466 -1.084 1.00 2.11 O ATOM 136 CB ASN A 11 -11.878 5.426 -2.836 1.00 41.42 C ATOM 137 CG ASN A 11 -11.354 6.831 -3.060 1.00 3.43 C ATOM 138 OD1 ASN A 11 -10.384 7.252 -2.431 1.00 31.10 O ATOM 139 ND2 ASN A 11 -11.997 7.566 -3.960 1.00 40.14 N ATOM 0 H ASN A 11 -9.106 4.158 -3.564 1.00 4.42 H new ATOM 0 HA ASN A 11 -10.065 5.025 -1.755 1.00 60.31 H new ATOM 0 HB2 ASN A 11 -12.304 5.047 -3.765 1.00 41.42 H new ATOM 0 HB3 ASN A 11 -12.685 5.454 -2.104 1.00 41.42 H new ATOM 0 HD21 ASN A 11 -11.691 8.520 -4.152 1.00 40.14 H new ATOM 0 HD22 ASN A 11 -12.797 7.177 -4.459 1.00 40.14 H new ATOM 146 N GLY A 12 -10.611 2.357 -1.167 1.00 11.22 N ATOM 147 CA GLY A 12 -11.100 1.270 -0.340 1.00 64.14 C ATOM 148 C GLY A 12 -9.997 0.336 0.122 1.00 1.02 C ATOM 149 O GLY A 12 -10.024 -0.153 1.253 1.00 43.21 O ATOM 0 H GLY A 12 -9.643 2.262 -1.475 1.00 11.22 H new ATOM 0 HA2 GLY A 12 -11.608 1.683 0.532 1.00 64.14 H new ATOM 0 HA3 GLY A 12 -11.841 0.700 -0.900 1.00 64.14 H new ATOM 153 N PHE A 13 -9.026 0.078 -0.750 1.00 3.00 N ATOM 154 CA PHE A 13 -7.921 -0.812 -0.412 1.00 40.44 C ATOM 155 C PHE A 13 -6.636 -0.027 -0.174 1.00 42.51 C ATOM 156 O PHE A 13 -6.470 1.080 -0.681 1.00 42.24 O ATOM 157 CB PHE A 13 -7.704 -1.837 -1.526 1.00 14.12 C ATOM 158 CG PHE A 13 -8.730 -2.933 -1.541 1.00 74.23 C ATOM 159 CD1 PHE A 13 -8.565 -4.066 -0.761 1.00 41.05 C ATOM 160 CD2 PHE A 13 -9.860 -2.831 -2.338 1.00 22.40 C ATOM 161 CE1 PHE A 13 -9.507 -5.076 -0.773 1.00 21.25 C ATOM 162 CE2 PHE A 13 -10.806 -3.838 -2.355 1.00 40.43 C ATOM 163 CZ PHE A 13 -10.630 -4.963 -1.571 1.00 24.32 C ATOM 0 H PHE A 13 -8.982 0.470 -1.690 1.00 3.00 H new ATOM 0 HA PHE A 13 -8.181 -1.333 0.509 1.00 40.44 H new ATOM 0 HB2 PHE A 13 -7.718 -1.324 -2.488 1.00 14.12 H new ATOM 0 HB3 PHE A 13 -6.714 -2.279 -1.414 1.00 14.12 H new ATOM 0 HD1 PHE A 13 -7.689 -4.161 -0.136 1.00 41.05 H new ATOM 0 HD2 PHE A 13 -10.002 -1.954 -2.953 1.00 22.40 H new ATOM 0 HE1 PHE A 13 -9.366 -5.953 -0.159 1.00 21.25 H new ATOM 0 HE2 PHE A 13 -11.682 -3.746 -2.980 1.00 40.43 H new ATOM 0 HZ PHE A 13 -11.368 -5.751 -1.582 1.00 24.32 H new ATOM 173 N CYS A 14 -5.727 -0.612 0.598 1.00 63.42 N ATOM 174 CA CYS A 14 -4.452 0.028 0.897 1.00 71.13 C ATOM 175 C CYS A 14 -3.289 -0.848 0.451 1.00 41.13 C ATOM 176 O CYS A 14 -3.436 -2.060 0.285 1.00 72.21 O ATOM 177 CB CYS A 14 -4.328 0.322 2.393 1.00 52.43 C ATOM 178 SG CYS A 14 -5.077 1.899 2.906 1.00 55.14 S ATOM 0 H CYS A 14 -5.850 -1.529 1.028 1.00 63.42 H new ATOM 0 HA CYS A 14 -4.418 0.969 0.348 1.00 71.13 H new ATOM 0 HB2 CYS A 14 -4.796 -0.489 2.951 1.00 52.43 H new ATOM 0 HB3 CYS A 14 -3.272 0.328 2.665 1.00 52.43 H new ATOM 183 N GLY A 15 -2.133 -0.224 0.262 1.00 20.44 N ATOM 184 CA GLY A 15 -0.955 -0.953 -0.159 1.00 73.22 C ATOM 185 C GLY A 15 0.279 -0.543 0.616 1.00 53.24 C ATOM 186 O GLY A 15 0.381 0.591 1.082 1.00 72.31 O ATOM 0 H GLY A 15 -1.991 0.778 0.394 1.00 20.44 H new ATOM 0 HA2 GLY A 15 -1.125 -2.022 -0.029 1.00 73.22 H new ATOM 0 HA3 GLY A 15 -0.786 -0.785 -1.223 1.00 73.22 H new ATOM 190 N ASP A 16 1.220 -1.468 0.751 1.00 35.35 N ATOM 191 CA ASP A 16 2.458 -1.199 1.472 1.00 0.33 C ATOM 192 C ASP A 16 3.459 -0.464 0.582 1.00 31.31 C ATOM 193 O ASP A 16 4.513 -0.030 1.049 1.00 13.11 O ATOM 194 CB ASP A 16 3.071 -2.512 1.961 1.00 21.32 C ATOM 195 CG ASP A 16 3.624 -3.342 0.818 1.00 40.31 C ATOM 196 OD1 ASP A 16 3.191 -3.126 -0.336 1.00 63.45 O ATOM 197 OD2 ASP A 16 4.498 -4.195 1.070 1.00 32.24 O ATOM 0 H ASP A 16 1.150 -2.412 0.371 1.00 35.35 H new ATOM 0 HA ASP A 16 2.225 -0.565 2.327 1.00 0.33 H new ATOM 0 HB2 ASP A 16 3.869 -2.297 2.672 1.00 21.32 H new ATOM 0 HB3 ASP A 16 2.315 -3.088 2.495 1.00 21.32 H new ATOM 202 N ASN A 17 3.127 -0.340 -0.703 1.00 12.02 N ATOM 203 CA ASN A 17 3.997 0.326 -1.669 1.00 55.11 C ATOM 204 C ASN A 17 5.127 -0.600 -2.119 1.00 14.53 C ATOM 205 O ASN A 17 5.979 -0.208 -2.916 1.00 60.41 O ATOM 206 CB ASN A 17 4.576 1.616 -1.082 1.00 42.01 C ATOM 207 CG ASN A 17 5.000 2.600 -2.155 1.00 42.32 C ATOM 208 OD1 ASN A 17 4.285 3.556 -2.455 1.00 33.44 O ATOM 209 ND2 ASN A 17 6.169 2.370 -2.740 1.00 32.14 N ATOM 0 H ASN A 17 2.257 -0.695 -1.099 1.00 12.02 H new ATOM 0 HA ASN A 17 3.392 0.580 -2.539 1.00 55.11 H new ATOM 0 HB2 ASN A 17 3.833 2.084 -0.437 1.00 42.01 H new ATOM 0 HB3 ASN A 17 5.434 1.374 -0.455 1.00 42.01 H new ATOM 0 HD21 ASN A 17 6.507 2.998 -3.469 1.00 32.14 H new ATOM 0 HD22 ASN A 17 6.730 1.565 -2.460 1.00 32.14 H new ATOM 216 N CYS A 18 5.129 -1.835 -1.611 1.00 40.34 N ATOM 217 CA CYS A 18 6.152 -2.806 -1.975 1.00 54.23 C ATOM 218 C CYS A 18 5.528 -3.955 -2.758 1.00 20.34 C ATOM 219 O CYS A 18 5.814 -4.145 -3.941 1.00 31.40 O ATOM 220 CB CYS A 18 6.847 -3.347 -0.721 1.00 13.31 C ATOM 221 SG CYS A 18 7.078 -2.120 0.608 1.00 11.42 S ATOM 0 H CYS A 18 4.434 -2.181 -0.949 1.00 40.34 H new ATOM 0 HA CYS A 18 6.894 -2.309 -2.600 1.00 54.23 H new ATOM 0 HB2 CYS A 18 6.264 -4.181 -0.330 1.00 13.31 H new ATOM 0 HB3 CYS A 18 7.822 -3.744 -1.004 1.00 13.31 H new ATOM 226 N GLY A 19 4.666 -4.712 -2.088 1.00 13.14 N ATOM 227 CA GLY A 19 4.000 -5.831 -2.727 1.00 53.24 C ATOM 228 C GLY A 19 2.864 -6.388 -1.886 1.00 21.11 C ATOM 229 O GLY A 19 2.513 -7.561 -2.009 1.00 72.14 O ATOM 0 H GLY A 19 4.416 -4.569 -1.109 1.00 13.14 H new ATOM 0 HA2 GLY A 19 3.610 -5.514 -3.694 1.00 53.24 H new ATOM 0 HA3 GLY A 19 4.726 -6.620 -2.920 1.00 53.24 H new ATOM 233 N ASN A 20 2.290 -5.547 -1.026 1.00 34.52 N ATOM 234 CA ASN A 20 1.192 -5.970 -0.163 1.00 72.23 C ATOM 235 C ASN A 20 -0.080 -5.178 -0.450 1.00 4.40 C ATOM 236 O ASN A 20 -0.030 -3.988 -0.764 1.00 34.13 O ATOM 237 CB ASN A 20 1.580 -5.802 1.306 1.00 43.02 C ATOM 238 CG ASN A 20 0.721 -6.640 2.231 1.00 55.14 C ATOM 239 OD1 ASN A 20 -0.080 -6.112 3.003 1.00 34.44 O ATOM 240 ND2 ASN A 20 0.884 -7.956 2.159 1.00 2.21 N ATOM 0 H ASN A 20 2.567 -4.572 -0.910 1.00 34.52 H new ATOM 0 HA ASN A 20 0.995 -7.022 -0.371 1.00 72.23 H new ATOM 0 HB2 ASN A 20 2.626 -6.079 1.436 1.00 43.02 H new ATOM 0 HB3 ASN A 20 1.491 -4.752 1.584 1.00 43.02 H new ATOM 0 HD21 ASN A 20 0.334 -8.572 2.758 1.00 2.21 H new ATOM 0 HD22 ASN A 20 1.559 -8.351 1.505 1.00 2.21 H new ATOM 247 N SER A 21 -1.220 -5.850 -0.329 1.00 71.44 N ATOM 248 CA SER A 21 -2.517 -5.224 -0.560 1.00 61.24 C ATOM 249 C SER A 21 -3.535 -5.735 0.454 1.00 43.11 C ATOM 250 O SER A 21 -3.602 -6.934 0.725 1.00 24.12 O ATOM 251 CB SER A 21 -2.993 -5.506 -1.984 1.00 4.02 C ATOM 252 OG SER A 21 -4.403 -5.406 -2.085 1.00 32.50 O ATOM 0 H SER A 21 -1.272 -6.835 -0.070 1.00 71.44 H new ATOM 0 HA SER A 21 -2.415 -4.146 -0.436 1.00 61.24 H new ATOM 0 HB2 SER A 21 -2.526 -4.801 -2.672 1.00 4.02 H new ATOM 0 HB3 SER A 21 -2.675 -6.504 -2.285 1.00 4.02 H new ATOM 0 HG SER A 21 -4.679 -5.590 -3.007 1.00 32.50 H new ATOM 258 N TRP A 22 -4.311 -4.821 1.027 1.00 22.22 N ATOM 259 CA TRP A 22 -5.304 -5.195 2.030 1.00 32.14 C ATOM 260 C TRP A 22 -6.402 -4.142 2.146 1.00 3.33 C ATOM 261 O TRP A 22 -6.159 -2.954 1.944 1.00 52.52 O ATOM 262 CB TRP A 22 -4.617 -5.371 3.381 1.00 60.44 C ATOM 263 CG TRP A 22 -3.990 -4.107 3.873 1.00 52.41 C ATOM 264 CD1 TRP A 22 -4.512 -3.245 4.788 1.00 63.43 C ATOM 265 CD2 TRP A 22 -2.736 -3.550 3.461 1.00 61.54 C ATOM 266 NE1 TRP A 22 -3.659 -2.184 4.978 1.00 41.44 N ATOM 267 CE2 TRP A 22 -2.561 -2.349 4.175 1.00 71.54 C ATOM 268 CE3 TRP A 22 -1.742 -3.951 2.562 1.00 61.51 C ATOM 269 CZ2 TRP A 22 -1.434 -1.545 4.015 1.00 60.43 C ATOM 270 CZ3 TRP A 22 -0.627 -3.154 2.404 1.00 53.15 C ATOM 271 CH2 TRP A 22 -0.480 -1.962 3.126 1.00 0.11 C ATOM 0 H TRP A 22 -4.273 -3.824 0.817 1.00 22.22 H new ATOM 0 HA TRP A 22 -5.767 -6.132 1.720 1.00 32.14 H new ATOM 0 HB2 TRP A 22 -5.346 -5.720 4.113 1.00 60.44 H new ATOM 0 HB3 TRP A 22 -3.853 -6.144 3.298 1.00 60.44 H new ATOM 0 HD1 TRP A 22 -5.459 -3.376 5.291 1.00 63.43 H new ATOM 0 HE1 TRP A 22 -3.817 -1.402 5.613 1.00 41.44 H new ATOM 0 HE3 TRP A 22 -1.846 -4.868 2.002 1.00 61.51 H new ATOM 0 HZ2 TRP A 22 -1.317 -0.627 4.572 1.00 60.43 H new ATOM 0 HZ3 TRP A 22 0.146 -3.454 1.712 1.00 53.15 H new ATOM 0 HH2 TRP A 22 0.404 -1.360 2.978 1.00 0.11 H new ATOM 282 N ALA A 23 -7.609 -4.586 2.489 1.00 32.33 N ATOM 283 CA ALA A 23 -8.737 -3.675 2.649 1.00 14.11 C ATOM 284 C ALA A 23 -8.484 -2.719 3.809 1.00 45.12 C ATOM 285 O ALA A 23 -8.082 -3.141 4.892 1.00 51.41 O ATOM 286 CB ALA A 23 -10.022 -4.458 2.873 1.00 42.24 C ATOM 0 H ALA A 23 -7.829 -5.567 2.661 1.00 32.33 H new ATOM 0 HA ALA A 23 -8.845 -3.090 1.736 1.00 14.11 H new ATOM 0 HB1 ALA A 23 -10.855 -3.765 2.991 1.00 42.24 H new ATOM 0 HB2 ALA A 23 -10.207 -5.106 2.016 1.00 42.24 H new ATOM 0 HB3 ALA A 23 -9.926 -5.065 3.773 1.00 42.24 H new ATOM 292 N CYS A 24 -8.704 -1.429 3.576 1.00 41.14 N ATOM 293 CA CYS A 24 -8.476 -0.427 4.611 1.00 1.43 C ATOM 294 C CYS A 24 -9.556 0.649 4.608 1.00 60.23 C ATOM 295 O CYS A 24 -10.310 0.792 3.647 1.00 31.20 O ATOM 296 CB CYS A 24 -7.105 0.223 4.416 1.00 14.40 C ATOM 297 SG CYS A 24 -7.047 1.454 3.070 1.00 23.15 S ATOM 0 H CYS A 24 -9.037 -1.055 2.687 1.00 41.14 H new ATOM 0 HA CYS A 24 -8.512 -0.936 5.574 1.00 1.43 H new ATOM 0 HB2 CYS A 24 -6.808 0.705 5.347 1.00 14.40 H new ATOM 0 HB3 CYS A 24 -6.371 -0.557 4.212 1.00 14.40 H new ATOM 302 N SER A 25 -9.599 1.418 5.690 1.00 32.32 N ATOM 303 CA SER A 25 -10.555 2.507 5.825 1.00 12.05 C ATOM 304 C SER A 25 -9.826 3.846 5.927 1.00 3.41 C ATOM 305 O SER A 25 -10.405 4.850 6.340 1.00 23.33 O ATOM 306 CB SER A 25 -11.435 2.294 7.059 1.00 41.21 C ATOM 307 OG SER A 25 -12.274 3.413 7.286 1.00 73.44 O ATOM 0 H SER A 25 -8.978 1.305 6.491 1.00 32.32 H new ATOM 0 HA SER A 25 -11.190 2.520 4.939 1.00 12.05 H new ATOM 0 HB2 SER A 25 -12.044 1.400 6.925 1.00 41.21 H new ATOM 0 HB3 SER A 25 -10.806 2.124 7.933 1.00 41.21 H new ATOM 0 HG SER A 25 -11.750 4.237 7.202 1.00 73.44 H new ATOM 313 N GLY A 26 -8.546 3.851 5.547 1.00 14.41 N ATOM 314 CA GLY A 26 -7.755 5.066 5.602 1.00 52.24 C ATOM 315 C GLY A 26 -6.794 5.081 6.777 1.00 25.54 C ATOM 316 O GLY A 26 -7.177 5.428 7.894 1.00 4.20 O ATOM 0 H GLY A 26 -8.046 3.032 5.202 1.00 14.41 H new ATOM 0 HA2 GLY A 26 -7.192 5.171 4.675 1.00 52.24 H new ATOM 0 HA3 GLY A 26 -8.421 5.926 5.670 1.00 52.24 H new ATOM 320 N CYS A 27 -5.540 4.706 6.527 1.00 20.54 N ATOM 321 CA CYS A 27 -4.524 4.682 7.578 1.00 33.24 C ATOM 322 C CYS A 27 -4.425 6.037 8.272 1.00 15.43 C ATOM 323 O CYS A 27 -4.504 6.070 9.518 1.00 40.14 O ATOM 324 CB CYS A 27 -3.158 4.296 7.002 1.00 44.24 C ATOM 325 SG CYS A 27 -2.871 2.499 6.883 1.00 44.31 S ATOM 326 OXT CYS A 27 -4.269 7.054 7.563 1.00 31.88 O ATOM 0 H CYS A 27 -5.204 4.416 5.609 1.00 20.54 H new ATOM 0 HA CYS A 27 -4.824 3.934 8.312 1.00 33.24 H new ATOM 0 HB2 CYS A 27 -3.059 4.734 6.009 1.00 44.24 H new ATOM 0 HB3 CYS A 27 -2.378 4.736 7.623 1.00 44.24 H new