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 -27:sc= 0.0469 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.629 K(o=-0.63,f=-5.5!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -3.12 K(o=-3.1,f=-2.1!) USER MOD Single : A 20 ASN : amide:sc= -1.58 K(o=-1.6,f=-9.1!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 11.062 2.804 -3.123 1.00 61.45 N ATOM 16 CA THR A 2 10.623 3.472 -1.904 1.00 23.14 C ATOM 17 C THR A 2 9.257 2.956 -1.464 1.00 24.14 C ATOM 18 O THR A 2 8.378 2.713 -2.291 1.00 15.41 O ATOM 19 CB THR A 2 10.565 4.985 -2.119 1.00 13.03 C ATOM 20 OG1 THR A 2 9.641 5.325 -3.162 1.00 20.55 O ATOM 21 CG2 THR A 2 11.925 5.530 -2.498 1.00 51.15 C ATOM 0 HA THR A 2 11.345 3.252 -1.118 1.00 23.14 H new ATOM 0 HB THR A 2 10.236 5.426 -1.178 1.00 13.03 H new ATOM 0 HG1 THR A 2 9.569 4.577 -3.792 1.00 20.55 H new ATOM 0 HG21 THR A 2 11.857 6.608 -2.645 1.00 51.15 H new ATOM 0 HG22 THR A 2 12.637 5.317 -1.701 1.00 51.15 H new ATOM 0 HG23 THR A 2 12.262 5.058 -3.421 1.00 51.15 H new ATOM 28 N CYS A 3 9.085 2.793 -0.156 1.00 60.31 N ATOM 29 CA CYS A 3 7.825 2.306 0.395 1.00 74.24 C ATOM 30 C CYS A 3 7.249 3.302 1.397 1.00 52.22 C ATOM 31 O CYS A 3 7.980 3.882 2.200 1.00 31.21 O ATOM 32 CB CYS A 3 8.030 0.947 1.068 1.00 61.12 C ATOM 33 SG CYS A 3 7.938 -0.473 -0.072 1.00 34.45 S ATOM 0 H CYS A 3 9.802 2.991 0.542 1.00 60.31 H new ATOM 0 HA CYS A 3 7.117 2.193 -0.426 1.00 74.24 H new ATOM 0 HB2 CYS A 3 9.002 0.941 1.560 1.00 61.12 H new ATOM 0 HB3 CYS A 3 7.278 0.823 1.847 1.00 61.12 H new ATOM 38 N VAL A 4 5.934 3.497 1.345 1.00 21.31 N ATOM 39 CA VAL A 4 5.262 4.424 2.248 1.00 25.41 C ATOM 40 C VAL A 4 4.433 3.678 3.288 1.00 65.14 C ATOM 41 O VAL A 4 4.273 2.460 3.212 1.00 23.53 O ATOM 42 CB VAL A 4 4.345 5.398 1.481 1.00 53.32 C ATOM 43 CG1 VAL A 4 5.153 6.227 0.494 1.00 71.34 C ATOM 44 CG2 VAL A 4 3.231 4.643 0.767 1.00 32.22 C ATOM 0 H VAL A 4 5.314 3.025 0.687 1.00 21.31 H new ATOM 0 HA VAL A 4 6.044 4.994 2.750 1.00 25.41 H new ATOM 0 HB VAL A 4 3.886 6.075 2.202 1.00 53.32 H new ATOM 0 HG11 VAL A 4 4.489 6.908 -0.038 1.00 71.34 H new ATOM 0 HG12 VAL A 4 5.907 6.801 1.033 1.00 71.34 H new ATOM 0 HG13 VAL A 4 5.643 5.566 -0.221 1.00 71.34 H new ATOM 0 HG21 VAL A 4 2.597 5.350 0.233 1.00 32.22 H new ATOM 0 HG22 VAL A 4 3.665 3.938 0.058 1.00 32.22 H new ATOM 0 HG23 VAL A 4 2.633 4.100 1.499 1.00 32.22 H new ATOM 54 N SER A 5 3.908 4.419 4.259 1.00 51.21 N ATOM 55 CA SER A 5 3.094 3.830 5.316 1.00 15.41 C ATOM 56 C SER A 5 1.896 3.085 4.732 1.00 23.35 C ATOM 57 O SER A 5 1.769 1.871 4.898 1.00 60.22 O ATOM 58 CB SER A 5 2.612 4.915 6.281 1.00 71.34 C ATOM 59 OG SER A 5 2.585 4.437 7.614 1.00 13.14 O ATOM 0 H SER A 5 4.032 5.429 4.335 1.00 51.21 H new ATOM 0 HA SER A 5 3.712 3.116 5.860 1.00 15.41 H new ATOM 0 HB2 SER A 5 3.269 5.782 6.216 1.00 71.34 H new ATOM 0 HB3 SER A 5 1.616 5.248 5.991 1.00 71.34 H new ATOM 0 HG SER A 5 2.275 5.150 8.211 1.00 13.14 H new ATOM 65 N CYS A 6 1.020 3.818 4.051 1.00 12.02 N ATOM 66 CA CYS A 6 -0.165 3.223 3.447 1.00 74.53 C ATOM 67 C CYS A 6 -0.565 3.960 2.174 1.00 64.45 C ATOM 68 O CYS A 6 -0.722 5.182 2.176 1.00 33.13 O ATOM 69 CB CYS A 6 -1.337 3.260 4.428 1.00 44.31 C ATOM 70 SG CYS A 6 -1.073 2.341 5.976 1.00 60.22 S ATOM 0 H CYS A 6 1.109 4.823 3.904 1.00 12.02 H new ATOM 0 HA CYS A 6 0.078 2.190 3.198 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -1.554 4.300 4.673 1.00 44.31 H new ATOM 0 HB3 CYS A 6 -2.220 2.859 3.931 1.00 44.31 H new ATOM 75 N VAL A 7 -0.758 3.210 1.095 1.00 53.13 N ATOM 76 CA VAL A 7 -1.173 3.795 -0.174 1.00 12.22 C ATOM 77 C VAL A 7 -2.591 3.348 -0.506 1.00 0.42 C ATOM 78 O VAL A 7 -2.865 2.154 -0.600 1.00 40.22 O ATOM 79 CB VAL A 7 -0.229 3.399 -1.326 1.00 62.44 C ATOM 80 CG1 VAL A 7 1.033 4.250 -1.304 1.00 34.50 C ATOM 81 CG2 VAL A 7 0.115 1.919 -1.254 1.00 33.41 C ATOM 0 H VAL A 7 -0.634 2.198 1.074 1.00 53.13 H new ATOM 0 HA VAL A 7 -1.135 4.879 -0.066 1.00 12.22 H new ATOM 0 HB VAL A 7 -0.745 3.582 -2.269 1.00 62.44 H new ATOM 0 HG11 VAL A 7 1.686 3.954 -2.125 1.00 34.50 H new ATOM 0 HG12 VAL A 7 0.765 5.301 -1.414 1.00 34.50 H new ATOM 0 HG13 VAL A 7 1.553 4.105 -0.357 1.00 34.50 H new ATOM 0 HG21 VAL A 7 0.782 1.660 -2.076 1.00 33.41 H new ATOM 0 HG22 VAL A 7 0.608 1.706 -0.306 1.00 33.41 H new ATOM 0 HG23 VAL A 7 -0.799 1.329 -1.329 1.00 33.41 H new ATOM 91 N ASN A 8 -3.492 4.308 -0.667 1.00 40.44 N ATOM 92 CA ASN A 8 -4.885 3.999 -0.964 1.00 42.12 C ATOM 93 C ASN A 8 -5.086 3.662 -2.438 1.00 23.22 C ATOM 94 O ASN A 8 -4.415 4.209 -3.313 1.00 71.21 O ATOM 95 CB ASN A 8 -5.785 5.172 -0.568 1.00 15.21 C ATOM 96 CG ASN A 8 -7.214 4.741 -0.305 1.00 5.05 C ATOM 97 OD1 ASN A 8 -7.873 4.170 -1.174 1.00 14.51 O ATOM 98 ND2 ASN A 8 -7.700 5.014 0.900 1.00 3.55 N ATOM 0 H ASN A 8 -3.285 5.304 -0.597 1.00 40.44 H new ATOM 0 HA ASN A 8 -5.159 3.121 -0.380 1.00 42.12 H new ATOM 0 HB2 ASN A 8 -5.382 5.650 0.325 1.00 15.21 H new ATOM 0 HB3 ASN A 8 -5.774 5.919 -1.362 1.00 15.21 H new ATOM 0 HD21 ASN A 8 -8.656 4.749 1.136 1.00 3.55 H new ATOM 0 HD22 ASN A 8 -7.117 5.489 1.589 1.00 3.55 H new ATOM 105 N PHE A 9 -6.023 2.755 -2.697 1.00 0.20 N ATOM 106 CA PHE A 9 -6.336 2.328 -4.052 1.00 25.40 C ATOM 107 C PHE A 9 -7.839 2.119 -4.211 1.00 23.40 C ATOM 108 O PHE A 9 -8.464 1.411 -3.419 1.00 51.21 O ATOM 109 CB PHE A 9 -5.595 1.033 -4.390 1.00 42.43 C ATOM 110 CG PHE A 9 -4.099 1.156 -4.319 1.00 31.21 C ATOM 111 CD1 PHE A 9 -3.447 2.214 -4.931 1.00 71.51 C ATOM 112 CD2 PHE A 9 -3.347 0.211 -3.640 1.00 32.35 C ATOM 113 CE1 PHE A 9 -2.072 2.328 -4.869 1.00 73.41 C ATOM 114 CE2 PHE A 9 -1.971 0.320 -3.574 1.00 54.42 C ATOM 115 CZ PHE A 9 -1.333 1.379 -4.188 1.00 33.24 C ATOM 0 H PHE A 9 -6.583 2.299 -1.976 1.00 0.20 H new ATOM 0 HA PHE A 9 -6.012 3.110 -4.739 1.00 25.40 H new ATOM 0 HB2 PHE A 9 -5.919 0.250 -3.704 1.00 42.43 H new ATOM 0 HB3 PHE A 9 -5.877 0.715 -5.394 1.00 42.43 H new ATOM 0 HD1 PHE A 9 -4.021 2.959 -5.463 1.00 71.51 H new ATOM 0 HD2 PHE A 9 -3.841 -0.619 -3.157 1.00 32.35 H new ATOM 0 HE1 PHE A 9 -1.575 3.157 -5.352 1.00 73.41 H new ATOM 0 HE2 PHE A 9 -1.395 -0.423 -3.042 1.00 54.42 H new ATOM 0 HZ PHE A 9 -0.258 1.466 -4.136 1.00 33.24 H new ATOM 125 N GLY A 10 -8.412 2.744 -5.234 1.00 74.31 N ATOM 126 CA GLY A 10 -9.838 2.618 -5.475 1.00 74.23 C ATOM 127 C GLY A 10 -10.675 3.139 -4.321 1.00 0.13 C ATOM 128 O GLY A 10 -11.861 2.828 -4.220 1.00 24.42 O ATOM 0 H GLY A 10 -7.915 3.335 -5.900 1.00 74.31 H new ATOM 0 HA2 GLY A 10 -10.099 3.163 -6.382 1.00 74.23 H new ATOM 0 HA3 GLY A 10 -10.081 1.570 -5.651 1.00 74.23 H new ATOM 132 N ASN A 11 -10.058 3.934 -3.450 1.00 52.22 N ATOM 133 CA ASN A 11 -10.758 4.497 -2.300 1.00 14.24 C ATOM 134 C ASN A 11 -11.380 3.394 -1.448 1.00 21.25 C ATOM 135 O ASN A 11 -12.547 3.478 -1.060 1.00 43.04 O ATOM 136 CB ASN A 11 -11.839 5.475 -2.765 1.00 51.54 C ATOM 137 CG ASN A 11 -11.306 6.882 -2.950 1.00 33.11 C ATOM 138 OD1 ASN A 11 -10.962 7.287 -4.060 1.00 20.41 O ATOM 139 ND2 ASN A 11 -11.233 7.635 -1.859 1.00 51.41 N ATOM 0 H ASN A 11 -9.076 4.202 -3.519 1.00 52.22 H new ATOM 0 HA ASN A 11 -10.032 5.034 -1.689 1.00 14.24 H new ATOM 0 HB2 ASN A 11 -12.262 5.123 -3.706 1.00 51.54 H new ATOM 0 HB3 ASN A 11 -12.649 5.490 -2.036 1.00 51.54 H new ATOM 0 HD21 ASN A 11 -10.881 8.590 -1.921 1.00 51.41 H new ATOM 0 HD22 ASN A 11 -11.529 7.258 -0.959 1.00 51.41 H new ATOM 146 N GLY A 12 -10.596 2.360 -1.162 1.00 60.44 N ATOM 147 CA GLY A 12 -11.093 1.258 -0.359 1.00 24.33 C ATOM 148 C GLY A 12 -9.995 0.309 0.085 1.00 63.12 C ATOM 149 O GLY A 12 -10.025 -0.203 1.204 1.00 63.22 O ATOM 0 H GLY A 12 -9.628 2.265 -1.471 1.00 60.44 H new ATOM 0 HA2 GLY A 12 -11.600 1.655 0.520 1.00 24.33 H new ATOM 0 HA3 GLY A 12 -11.836 0.703 -0.932 1.00 24.33 H new ATOM 153 N PHE A 13 -9.026 0.068 -0.794 1.00 5.45 N ATOM 154 CA PHE A 13 -7.922 -0.832 -0.477 1.00 33.13 C ATOM 155 C PHE A 13 -6.636 -0.054 -0.222 1.00 0.23 C ATOM 156 O PHE A 13 -6.472 1.065 -0.703 1.00 20.41 O ATOM 157 CB PHE A 13 -7.708 -1.832 -1.615 1.00 34.24 C ATOM 158 CG PHE A 13 -8.680 -2.977 -1.598 1.00 13.04 C ATOM 159 CD1 PHE A 13 -8.477 -4.065 -0.765 1.00 32.45 C ATOM 160 CD2 PHE A 13 -9.798 -2.964 -2.418 1.00 41.43 C ATOM 161 CE1 PHE A 13 -9.370 -5.119 -0.748 1.00 3.35 C ATOM 162 CE2 PHE A 13 -10.695 -4.016 -2.405 1.00 43.53 C ATOM 163 CZ PHE A 13 -10.481 -5.095 -1.569 1.00 24.12 C ATOM 0 H PHE A 13 -8.983 0.481 -1.726 1.00 5.45 H new ATOM 0 HA PHE A 13 -8.182 -1.374 0.432 1.00 33.13 H new ATOM 0 HB2 PHE A 13 -7.791 -1.309 -2.568 1.00 34.24 H new ATOM 0 HB3 PHE A 13 -6.694 -2.226 -1.556 1.00 34.24 H new ATOM 0 HD1 PHE A 13 -7.610 -4.090 -0.121 1.00 32.45 H new ATOM 0 HD2 PHE A 13 -9.970 -2.123 -3.074 1.00 41.43 H new ATOM 0 HE1 PHE A 13 -9.200 -5.961 -0.093 1.00 3.35 H new ATOM 0 HE2 PHE A 13 -11.562 -3.994 -3.048 1.00 43.53 H new ATOM 0 HZ PHE A 13 -11.181 -5.918 -1.557 1.00 24.12 H new ATOM 173 N CYS A 14 -5.726 -0.654 0.536 1.00 64.31 N ATOM 174 CA CYS A 14 -4.451 -0.018 0.849 1.00 32.20 C ATOM 175 C CYS A 14 -3.283 -0.886 0.398 1.00 11.01 C ATOM 176 O CYS A 14 -3.435 -2.087 0.171 1.00 24.10 O ATOM 177 CB CYS A 14 -4.335 0.257 2.349 1.00 43.01 C ATOM 178 SG CYS A 14 -5.087 1.827 2.877 1.00 23.10 S ATOM 0 H CYS A 14 -5.847 -1.580 0.946 1.00 64.31 H new ATOM 0 HA CYS A 14 -4.415 0.929 0.310 1.00 32.20 H new ATOM 0 HB2 CYS A 14 -4.806 -0.561 2.895 1.00 43.01 H new ATOM 0 HB3 CYS A 14 -3.281 0.260 2.626 1.00 43.01 H new ATOM 183 N GLY A 15 -2.117 -0.265 0.276 1.00 2.20 N ATOM 184 CA GLY A 15 -0.930 -0.982 -0.142 1.00 12.22 C ATOM 185 C GLY A 15 0.292 -0.573 0.655 1.00 53.12 C ATOM 186 O GLY A 15 0.391 0.564 1.113 1.00 54.35 O ATOM 0 H GLY A 15 -1.973 0.728 0.460 1.00 2.20 H new ATOM 0 HA2 GLY A 15 -1.095 -2.053 -0.028 1.00 12.22 H new ATOM 0 HA3 GLY A 15 -0.750 -0.798 -1.201 1.00 12.22 H new ATOM 190 N ASP A 16 1.225 -1.502 0.818 1.00 0.04 N ATOM 191 CA ASP A 16 2.449 -1.234 1.562 1.00 21.42 C ATOM 192 C ASP A 16 3.492 -0.559 0.674 1.00 23.53 C ATOM 193 O ASP A 16 4.526 -0.098 1.158 1.00 33.41 O ATOM 194 CB ASP A 16 3.016 -2.541 2.121 1.00 12.15 C ATOM 195 CG ASP A 16 3.557 -3.443 1.027 1.00 4.04 C ATOM 196 OD1 ASP A 16 3.240 -3.192 -0.158 1.00 54.02 O ATOM 197 OD2 ASP A 16 4.303 -4.389 1.347 1.00 22.41 O ATOM 0 H ASP A 16 1.157 -2.449 0.445 1.00 0.04 H new ATOM 0 HA ASP A 16 2.208 -0.560 2.384 1.00 21.42 H new ATOM 0 HB2 ASP A 16 3.812 -2.316 2.831 1.00 12.15 H new ATOM 0 HB3 ASP A 16 2.237 -3.067 2.672 1.00 12.15 H new ATOM 202 N ASN A 17 3.223 -0.523 -0.632 1.00 2.42 N ATOM 203 CA ASN A 17 4.146 0.073 -1.591 1.00 40.04 C ATOM 204 C ASN A 17 5.337 -0.850 -1.844 1.00 74.33 C ATOM 205 O ASN A 17 6.279 -0.484 -2.545 1.00 35.42 O ATOM 206 CB ASN A 17 4.636 1.439 -1.099 1.00 3.02 C ATOM 207 CG ASN A 17 5.227 2.278 -2.215 1.00 23.30 C ATOM 208 OD1 ASN A 17 5.533 1.770 -3.294 1.00 74.14 O ATOM 209 ND2 ASN A 17 5.393 3.571 -1.960 1.00 13.22 N ATOM 0 H ASN A 17 2.372 -0.901 -1.047 1.00 2.42 H new ATOM 0 HA ASN A 17 3.608 0.213 -2.529 1.00 40.04 H new ATOM 0 HB2 ASN A 17 3.805 1.978 -0.644 1.00 3.02 H new ATOM 0 HB3 ASN A 17 5.386 1.294 -0.321 1.00 3.02 H new ATOM 0 HD21 ASN A 17 5.788 4.185 -2.673 1.00 13.22 H new ATOM 0 HD22 ASN A 17 5.126 3.950 -1.052 1.00 13.22 H new ATOM 216 N CYS A 18 5.288 -2.054 -1.270 1.00 41.03 N ATOM 217 CA CYS A 18 6.357 -3.028 -1.436 1.00 11.11 C ATOM 218 C CYS A 18 5.835 -4.306 -2.094 1.00 3.12 C ATOM 219 O CYS A 18 6.612 -5.197 -2.438 1.00 14.20 O ATOM 220 CB CYS A 18 6.983 -3.364 -0.079 1.00 31.35 C ATOM 221 SG CYS A 18 7.124 -1.947 1.062 1.00 72.32 S ATOM 0 H CYS A 18 4.515 -2.374 -0.686 1.00 41.03 H new ATOM 0 HA CYS A 18 7.116 -2.589 -2.084 1.00 11.11 H new ATOM 0 HB2 CYS A 18 6.387 -4.141 0.399 1.00 31.35 H new ATOM 0 HB3 CYS A 18 7.976 -3.781 -0.245 1.00 31.35 H new ATOM 226 N GLY A 19 4.516 -4.391 -2.268 1.00 24.24 N ATOM 227 CA GLY A 19 3.921 -5.564 -2.884 1.00 14.01 C ATOM 228 C GLY A 19 2.791 -6.162 -2.059 1.00 2.10 C ATOM 229 O GLY A 19 2.391 -7.304 -2.289 1.00 51.15 O ATOM 0 H GLY A 19 3.851 -3.668 -1.993 1.00 24.24 H new ATOM 0 HA2 GLY A 19 3.541 -5.296 -3.870 1.00 14.01 H new ATOM 0 HA3 GLY A 19 4.692 -6.319 -3.034 1.00 14.01 H new ATOM 233 N ASN A 20 2.273 -5.397 -1.099 1.00 32.31 N ATOM 234 CA ASN A 20 1.186 -5.872 -0.249 1.00 74.23 C ATOM 235 C ASN A 20 -0.093 -5.076 -0.490 1.00 5.04 C ATOM 236 O ASN A 20 -0.052 -3.877 -0.765 1.00 54.44 O ATOM 237 CB ASN A 20 1.579 -5.775 1.225 1.00 11.31 C ATOM 238 CG ASN A 20 0.697 -6.627 2.117 1.00 43.24 C ATOM 239 OD1 ASN A 20 -0.518 -6.689 1.933 1.00 44.52 O ATOM 240 ND2 ASN A 20 1.307 -7.291 3.093 1.00 42.44 N ATOM 0 H ASN A 20 2.588 -4.449 -0.892 1.00 32.31 H new ATOM 0 HA ASN A 20 0.999 -6.915 -0.505 1.00 74.23 H new ATOM 0 HB2 ASN A 20 2.617 -6.086 1.342 1.00 11.31 H new ATOM 0 HB3 ASN A 20 1.519 -4.735 1.546 1.00 11.31 H new ATOM 0 HD21 ASN A 20 0.765 -7.880 3.725 1.00 42.44 H new ATOM 0 HD22 ASN A 20 2.317 -7.211 3.210 1.00 42.44 H new ATOM 247 N SER A 21 -1.229 -5.756 -0.375 1.00 13.15 N ATOM 248 CA SER A 21 -2.530 -5.126 -0.568 1.00 31.43 C ATOM 249 C SER A 21 -3.535 -5.668 0.442 1.00 24.22 C ATOM 250 O SER A 21 -3.551 -6.865 0.731 1.00 44.53 O ATOM 251 CB SER A 21 -3.025 -5.360 -1.994 1.00 21.23 C ATOM 252 OG SER A 21 -4.435 -5.237 -2.077 1.00 53.54 O ATOM 0 H SER A 21 -1.274 -6.749 -0.148 1.00 13.15 H new ATOM 0 HA SER A 21 -2.426 -4.053 -0.410 1.00 31.43 H new ATOM 0 HB2 SER A 21 -2.555 -4.642 -2.667 1.00 21.23 H new ATOM 0 HB3 SER A 21 -2.724 -6.353 -2.327 1.00 21.23 H new ATOM 0 HG SER A 21 -4.723 -5.390 -3.001 1.00 53.54 H new ATOM 258 N TRP A 22 -4.358 -4.783 0.993 1.00 54.04 N ATOM 259 CA TRP A 22 -5.346 -5.185 1.989 1.00 41.15 C ATOM 260 C TRP A 22 -6.456 -4.146 2.124 1.00 0.04 C ATOM 261 O TRP A 22 -6.226 -2.953 1.937 1.00 42.31 O ATOM 262 CB TRP A 22 -4.656 -5.375 3.338 1.00 54.25 C ATOM 263 CG TRP A 22 -4.034 -4.112 3.842 1.00 31.42 C ATOM 264 CD1 TRP A 22 -4.571 -3.249 4.748 1.00 22.51 C ATOM 265 CD2 TRP A 22 -2.772 -3.560 3.455 1.00 24.24 C ATOM 266 NE1 TRP A 22 -3.718 -2.191 4.954 1.00 52.41 N ATOM 267 CE2 TRP A 22 -2.607 -2.358 4.170 1.00 12.10 C ATOM 268 CE3 TRP A 22 -1.762 -3.964 2.574 1.00 20.34 C ATOM 269 CZ2 TRP A 22 -1.475 -1.557 4.030 1.00 40.25 C ATOM 270 CZ3 TRP A 22 -0.642 -3.170 2.437 1.00 12.24 C ATOM 271 CH2 TRP A 22 -0.505 -1.977 3.160 1.00 55.44 C ATOM 0 H TRP A 22 -4.362 -3.788 0.769 1.00 54.04 H new ATOM 0 HA TRP A 22 -5.798 -6.122 1.663 1.00 41.15 H new ATOM 0 HB2 TRP A 22 -5.382 -5.736 4.067 1.00 54.25 H new ATOM 0 HB3 TRP A 22 -3.888 -6.143 3.246 1.00 54.25 H new ATOM 0 HD1 TRP A 22 -5.527 -3.377 5.234 1.00 22.51 H new ATOM 0 HE1 TRP A 22 -3.885 -1.409 5.587 1.00 52.41 H new ATOM 0 HE3 TRP A 22 -1.858 -4.881 2.011 1.00 20.34 H new ATOM 0 HZ2 TRP A 22 -1.367 -0.638 4.588 1.00 40.25 H new ATOM 0 HZ3 TRP A 22 0.143 -3.473 1.760 1.00 12.24 H new ATOM 0 HH2 TRP A 22 0.383 -1.377 3.028 1.00 55.44 H new ATOM 282 N ALA A 23 -7.656 -4.606 2.465 1.00 54.11 N ATOM 283 CA ALA A 23 -8.793 -3.710 2.641 1.00 5.53 C ATOM 284 C ALA A 23 -8.534 -2.752 3.798 1.00 62.32 C ATOM 285 O ALA A 23 -8.135 -3.174 4.883 1.00 3.10 O ATOM 286 CB ALA A 23 -10.065 -4.506 2.883 1.00 33.43 C ATOM 0 H ALA A 23 -7.866 -5.591 2.625 1.00 54.11 H new ATOM 0 HA ALA A 23 -8.922 -3.127 1.729 1.00 5.53 H new ATOM 0 HB1 ALA A 23 -10.903 -3.822 3.012 1.00 33.43 H new ATOM 0 HB2 ALA A 23 -10.255 -5.156 2.029 1.00 33.43 H new ATOM 0 HB3 ALA A 23 -9.950 -5.112 3.782 1.00 33.43 H new ATOM 292 N CYS A 24 -8.744 -1.461 3.560 1.00 62.41 N ATOM 293 CA CYS A 24 -8.508 -0.459 4.593 1.00 64.13 C ATOM 294 C CYS A 24 -9.579 0.626 4.587 1.00 14.35 C ATOM 295 O CYS A 24 -10.333 0.772 3.625 1.00 73.14 O ATOM 296 CB CYS A 24 -7.132 0.181 4.396 1.00 21.24 C ATOM 297 SG CYS A 24 -7.059 1.382 3.024 1.00 1.05 S ATOM 0 H CYS A 24 -9.074 -1.087 2.670 1.00 62.41 H new ATOM 0 HA CYS A 24 -8.548 -0.966 5.557 1.00 64.13 H new ATOM 0 HB2 CYS A 24 -6.841 0.682 5.319 1.00 21.24 H new ATOM 0 HB3 CYS A 24 -6.400 -0.606 4.215 1.00 21.24 H new ATOM 302 N SER A 25 -9.616 1.400 5.666 1.00 1.42 N ATOM 303 CA SER A 25 -10.566 2.495 5.798 1.00 24.53 C ATOM 304 C SER A 25 -9.827 3.829 5.912 1.00 31.30 C ATOM 305 O SER A 25 -10.401 4.834 6.334 1.00 53.22 O ATOM 306 CB SER A 25 -11.459 2.283 7.022 1.00 41.33 C ATOM 307 OG SER A 25 -10.764 1.590 8.046 1.00 1.20 O ATOM 0 H SER A 25 -8.994 1.287 6.466 1.00 1.42 H new ATOM 0 HA SER A 25 -11.194 2.516 4.907 1.00 24.53 H new ATOM 0 HB2 SER A 25 -11.801 3.247 7.398 1.00 41.33 H new ATOM 0 HB3 SER A 25 -12.347 1.720 6.735 1.00 41.33 H new ATOM 0 HG SER A 25 -11.355 1.468 8.818 1.00 1.20 H new ATOM 313 N GLY A 26 -8.547 3.828 5.536 1.00 13.30 N ATOM 314 CA GLY A 26 -7.747 5.037 5.605 1.00 32.55 C ATOM 315 C GLY A 26 -6.800 5.040 6.790 1.00 1.42 C ATOM 316 O GLY A 26 -7.197 5.373 7.907 1.00 51.02 O ATOM 0 H GLY A 26 -8.052 3.008 5.185 1.00 13.30 H new ATOM 0 HA2 GLY A 26 -7.172 5.142 4.685 1.00 32.55 H new ATOM 0 HA3 GLY A 26 -8.407 5.902 5.669 1.00 32.55 H new ATOM 320 N CYS A 27 -5.541 4.675 6.549 1.00 74.44 N ATOM 321 CA CYS A 27 -4.536 4.642 7.610 1.00 0.00 C ATOM 322 C CYS A 27 -4.449 5.990 8.319 1.00 60.15 C ATOM 323 O CYS A 27 -4.489 6.004 9.568 1.00 64.24 O ATOM 324 CB CYS A 27 -3.165 4.265 7.045 1.00 42.43 C ATOM 325 SG CYS A 27 -2.874 2.470 6.908 1.00 14.12 S ATOM 326 OXT CYS A 27 -4.338 7.019 7.621 1.00 33.05 O ATOM 0 H CYS A 27 -5.194 4.399 5.631 1.00 74.44 H new ATOM 0 HA CYS A 27 -4.841 3.885 8.333 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.056 4.715 6.058 1.00 42.43 H new ATOM 0 HB3 CYS A 27 -2.392 4.699 7.680 1.00 42.43 H new