USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 238 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 6 ASN : amide:sc= -0.0627 K(o=-0.063,f=-1.8!) USER MOD Single : A 15 CYS SG : rot 79:sc= -1.14 USER MOD Single : A 18 THR OG1 : rot 29:sc= -1.5! USER MOD Single : A 24 MET CE :methyl 158:sc= -0.0625 (180deg=-0.697) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.054 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -94:sc= 1.26 USER MOD Single : A 33 THR OG1 : rot 53:sc= 0.444 USER MOD Single : A 35 ASN : amide:sc= -0.0332 K(o=-0.033,f=-0.74) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.117 USER MOD ----------------------------------------------------------------- ATOM 50 N GLU A 5 16.733 -0.866 13.613 1.00 41.67 N ATOM 51 CA GLU A 5 15.642 0.013 13.211 1.00 41.21 C ATOM 52 C GLU A 5 15.475 1.144 14.218 1.00 41.92 C ATOM 53 O GLU A 5 16.338 1.361 15.069 1.00 74.72 O ATOM 54 CB GLU A 5 14.354 -0.801 13.123 1.00 49.24 C ATOM 55 CG GLU A 5 14.078 -1.443 14.476 1.00 55.48 C ATOM 56 CD GLU A 5 12.950 -2.462 14.355 1.00 92.06 C ATOM 57 OE1 GLU A 5 12.453 -2.639 13.255 1.00206.49 O ATOM 58 OE2 GLU A 5 12.599 -3.051 15.364 1.00197.24 O1- ATOM 0 HA GLU A 5 15.869 0.449 12.238 1.00 41.21 H new ATOM 0 HB2 GLU A 5 13.522 -0.159 12.835 1.00 49.24 H new ATOM 0 HB3 GLU A 5 14.446 -1.568 12.354 1.00 49.24 H new ATOM 0 HG2 GLU A 5 14.980 -1.930 14.846 1.00 55.48 H new ATOM 0 HG3 GLU A 5 13.809 -0.676 15.202 1.00 55.48 H new ATOM 65 N ASN A 6 14.363 1.864 14.120 1.00 50.73 N ATOM 66 CA ASN A 6 14.105 2.972 15.033 1.00 71.04 C ATOM 67 C ASN A 6 14.059 2.469 16.473 1.00 65.17 C ATOM 68 O ASN A 6 14.563 3.125 17.385 1.00 94.86 O ATOM 69 CB ASN A 6 12.776 3.641 14.681 1.00 94.83 C ATOM 70 CG ASN A 6 12.914 4.418 13.375 1.00160.94 C ATOM 71 OD1 ASN A 6 14.026 4.754 12.965 1.00219.73 O ATOM 72 ND2 ASN A 6 11.844 4.725 12.693 1.00244.88 N ATOM 0 H ASN A 6 13.633 1.703 13.426 1.00 50.73 H new ATOM 0 HA ASN A 6 14.911 3.699 14.935 1.00 71.04 H new ATOM 0 HB2 ASN A 6 11.994 2.888 14.585 1.00 94.83 H new ATOM 0 HB3 ASN A 6 12.474 4.313 15.484 1.00 94.83 H new ATOM 0 HD21 ASN A 6 11.928 5.244 11.819 1.00244.88 H new ATOM 0 HD22 ASN A 6 10.924 4.446 13.034 1.00244.88 H new ATOM 79 N GLY A 7 13.456 1.297 16.669 1.00 51.80 N ATOM 80 CA GLY A 7 13.347 0.696 18.001 1.00 71.47 C ATOM 81 C GLY A 7 13.985 -0.686 18.019 1.00 41.04 C ATOM 82 O GLY A 7 13.307 -1.694 18.214 1.00 44.54 O ATOM 0 H GLY A 7 13.035 0.743 15.923 1.00 51.80 H new ATOM 0 HA2 GLY A 7 13.834 1.337 18.736 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.298 0.622 18.288 1.00 71.47 H new ATOM 86 N ASP A 8 15.294 -0.723 17.813 1.00 27.00 N ATOM 87 CA ASP A 8 16.023 -1.987 17.804 1.00 14.15 C ATOM 88 C ASP A 8 15.896 -2.690 19.149 1.00 9.37 C ATOM 89 O ASP A 8 15.642 -3.892 19.210 1.00 14.61 O ATOM 90 CB ASP A 8 17.500 -1.738 17.493 1.00 15.06 C ATOM 91 CG ASP A 8 18.243 -3.066 17.394 1.00 21.22 C ATOM 92 OD1 ASP A 8 17.640 -4.083 17.695 1.00119.56 O ATOM 93 OD2 ASP A 8 19.403 -3.048 17.019 1.00133.27 O1- ATOM 0 H ASP A 8 15.872 0.102 17.651 1.00 27.00 H new ATOM 0 HA ASP A 8 15.593 -2.625 17.032 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.595 -1.188 16.557 1.00 15.06 H new ATOM 0 HB3 ASP A 8 17.945 -1.120 18.273 1.00 15.06 H new ATOM 98 N CYS A 9 16.067 -1.930 20.222 1.00 5.93 N ATOM 99 CA CYS A 9 15.962 -2.489 21.564 1.00 7.54 C ATOM 100 C CYS A 9 14.556 -3.022 21.802 1.00 14.60 C ATOM 101 O CYS A 9 14.369 -4.094 22.377 1.00 25.78 O ATOM 102 CB CYS A 9 16.292 -1.423 22.598 1.00 6.63 C ATOM 103 SG CYS A 9 18.059 -1.084 22.515 1.00 10.91 S ATOM 0 H CYS A 9 16.277 -0.932 20.191 1.00 5.93 H new ATOM 0 HA CYS A 9 16.672 -3.310 21.659 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.721 -0.515 22.403 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.017 -1.764 23.596 1.00 6.63 H new ATOM 108 N ALA A 10 13.573 -2.259 21.342 1.00 16.26 N ATOM 109 CA ALA A 10 12.174 -2.639 21.485 1.00 32.04 C ATOM 110 C ALA A 10 11.292 -1.689 20.677 1.00 45.47 C ATOM 111 O ALA A 10 11.745 -0.631 20.244 1.00119.04 O ATOM 112 CB ALA A 10 11.765 -2.609 22.963 1.00 30.10 C ATOM 0 H ALA A 10 13.720 -1.370 20.865 1.00 16.26 H new ATOM 0 HA ALA A 10 12.043 -3.653 21.107 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.717 -2.895 23.056 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.384 -3.308 23.526 1.00 30.10 H new ATOM 0 HB3 ALA A 10 11.903 -1.603 23.358 1.00 30.10 H new ATOM 118 N ALA A 11 10.039 -2.073 20.472 1.00 30.62 N ATOM 119 CA ALA A 11 9.117 -1.239 19.710 1.00 35.24 C ATOM 120 C ALA A 11 8.928 0.118 20.385 1.00 22.78 C ATOM 121 O ALA A 11 8.882 1.150 19.716 1.00 53.33 O ATOM 122 CB ALA A 11 7.763 -1.943 19.584 1.00 60.49 C ATOM 0 H ALA A 11 9.640 -2.946 20.818 1.00 30.62 H new ATOM 0 HA ALA A 11 9.539 -1.078 18.718 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.078 -1.315 19.014 1.00 60.49 H new ATOM 0 HB2 ALA A 11 7.895 -2.896 19.071 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.351 -2.120 20.578 1.00 60.49 H new ATOM 128 N ASP A 12 8.814 0.108 21.711 1.00 18.98 N ATOM 129 CA ASP A 12 8.625 1.346 22.465 1.00 31.05 C ATOM 130 C ASP A 12 9.958 2.038 22.737 1.00 22.98 C ATOM 131 O ASP A 12 10.027 3.266 22.805 1.00 37.14 O ATOM 132 CB ASP A 12 7.930 1.041 23.794 1.00 48.35 C ATOM 133 CG ASP A 12 6.488 0.613 23.540 1.00104.83 C ATOM 134 OD1 ASP A 12 6.013 0.828 22.437 1.00258.73 O ATOM 135 OD2 ASP A 12 5.881 0.077 24.453 1.00213.46 O1- ATOM 0 H ASP A 12 8.849 -0.736 22.282 1.00 18.98 H new ATOM 0 HA ASP A 12 8.006 2.015 21.866 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.465 0.251 24.321 1.00 48.35 H new ATOM 0 HB3 ASP A 12 7.949 1.922 24.435 1.00 48.35 H new ATOM 140 N GLU A 13 11.013 1.248 22.902 1.00 17.60 N ATOM 141 CA GLU A 13 12.337 1.800 23.178 1.00 12.01 C ATOM 142 C GLU A 13 12.946 2.427 21.925 1.00 10.07 C ATOM 143 O GLU A 13 12.618 2.044 20.802 1.00 12.81 O ATOM 144 CB GLU A 13 13.262 0.701 23.702 1.00 11.74 C ATOM 145 CG GLU A 13 12.740 0.200 25.050 1.00 13.49 C ATOM 146 CD GLU A 13 12.921 1.279 26.111 1.00142.36 C ATOM 147 OE1 GLU A 13 13.681 2.201 25.866 1.00339.06 O ATOM 148 OE2 GLU A 13 12.295 1.170 27.151 1.00335.28 O1- ATOM 0 H GLU A 13 10.980 0.230 22.850 1.00 17.60 H new ATOM 0 HA GLU A 13 12.227 2.578 23.933 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.308 -0.122 22.989 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.276 1.085 23.812 1.00 11.74 H new ATOM 0 HG2 GLU A 13 11.686 -0.066 24.966 1.00 13.49 H new ATOM 0 HG3 GLU A 13 13.274 -0.704 25.343 1.00 13.49 H new ATOM 155 N CYS A 14 13.842 3.395 22.133 1.00 9.12 N ATOM 156 CA CYS A 14 14.511 4.083 21.025 1.00 10.69 C ATOM 157 C CYS A 14 15.916 3.529 20.831 1.00 9.56 C ATOM 158 O CYS A 14 16.506 2.977 21.759 1.00 13.62 O ATOM 159 CB CYS A 14 14.596 5.583 21.317 1.00 13.96 C ATOM 160 SG CYS A 14 15.403 6.424 19.928 1.00 42.96 S ATOM 0 H CYS A 14 14.121 3.720 23.058 1.00 9.12 H new ATOM 0 HA CYS A 14 13.932 3.920 20.116 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.597 5.991 21.473 1.00 13.96 H new ATOM 0 HB3 CYS A 14 15.157 5.754 22.236 1.00 13.96 H new ATOM 165 N CYS A 15 16.454 3.682 19.623 1.00 9.60 N ATOM 166 CA CYS A 15 17.797 3.198 19.320 1.00 9.28 C ATOM 167 C CYS A 15 18.409 4.062 18.227 1.00 9.92 C ATOM 168 O CYS A 15 17.783 4.298 17.193 1.00 13.31 O ATOM 169 CB CYS A 15 17.741 1.741 18.852 1.00 12.90 C ATOM 170 SG CYS A 15 19.402 1.017 18.903 1.00 39.11 S ATOM 0 H CYS A 15 15.982 4.136 18.841 1.00 9.60 H new ATOM 0 HA CYS A 15 18.409 3.255 20.220 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.066 1.170 19.489 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.343 1.690 17.839 1.00 12.90 H new ATOM 0 HG CYS A 15 19.700 0.701 20.128 1.00 39.11 H new ATOM 175 N VAL A 16 19.628 4.542 18.454 1.00 9.56 N ATOM 176 CA VAL A 16 20.292 5.387 17.468 1.00 11.99 C ATOM 177 C VAL A 16 21.806 5.233 17.561 1.00 7.73 C ATOM 178 O VAL A 16 22.382 5.291 18.648 1.00 8.83 O ATOM 179 CB VAL A 16 19.896 6.847 17.698 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.327 7.284 19.100 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.575 7.730 16.652 1.00115.21 C ATOM 0 H VAL A 16 20.170 4.364 19.300 1.00 9.56 H new ATOM 0 HA VAL A 16 19.978 5.079 16.470 1.00 11.99 H new ATOM 0 HB VAL A 16 18.814 6.947 17.609 1.00 18.37 H new ATOM 0 HG11 VAL A 16 20.043 8.324 19.260 1.00 39.61 H new ATOM 0 HG12 VAL A 16 19.837 6.656 19.844 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.408 7.184 19.196 1.00 39.61 H new ATOM 0 HG21 VAL A 16 20.293 8.770 16.816 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.657 7.629 16.738 1.00115.21 H new ATOM 0 HG23 VAL A 16 20.260 7.421 15.655 1.00115.21 H new ATOM 191 N ASP A 17 22.444 5.028 16.411 1.00 14.34 N ATOM 192 CA ASP A 17 23.894 4.859 16.362 1.00 11.90 C ATOM 193 C ASP A 17 24.579 6.183 16.045 1.00 13.15 C ATOM 194 O ASP A 17 24.347 6.779 14.992 1.00 25.96 O ATOM 195 CB ASP A 17 24.259 3.831 15.288 1.00 20.80 C ATOM 196 CG ASP A 17 23.814 2.440 15.725 1.00 28.72 C ATOM 197 OD1 ASP A 17 23.538 2.271 16.902 1.00135.42 O ATOM 198 OD2 ASP A 17 23.752 1.566 14.877 1.00114.17 O1- ATOM 0 H ASP A 17 21.982 4.975 15.503 1.00 14.34 H new ATOM 0 HA ASP A 17 24.233 4.511 17.337 1.00 11.90 H new ATOM 0 HB2 ASP A 17 23.782 4.094 14.344 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.335 3.840 15.115 1.00 20.80 H new ATOM 203 N THR A 18 25.434 6.632 16.960 1.00 11.55 N ATOM 204 CA THR A 18 26.171 7.885 16.782 1.00 17.10 C ATOM 205 C THR A 18 27.634 7.592 16.477 1.00 10.63 C ATOM 206 O THR A 18 28.121 6.495 16.740 1.00 6.49 O ATOM 207 CB THR A 18 26.074 8.738 18.051 1.00 28.52 C ATOM 208 OG1 THR A 18 26.285 7.912 19.185 1.00 26.49 O ATOM 209 CG2 THR A 18 24.697 9.391 18.138 1.00 45.38 C ATOM 0 H THR A 18 25.636 6.147 17.835 1.00 11.55 H new ATOM 0 HA THR A 18 25.732 8.432 15.947 1.00 17.10 H new ATOM 0 HB THR A 18 26.833 9.520 18.020 1.00 28.52 H new ATOM 0 HG1 THR A 18 26.863 7.160 18.939 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.637 9.995 19.043 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.540 10.027 17.266 1.00 45.38 H new ATOM 0 HG23 THR A 18 23.929 8.618 18.167 1.00 45.38 H new ATOM 217 N VAL A 19 28.323 8.591 15.935 1.00 16.32 N ATOM 218 CA VAL A 19 29.721 8.468 15.600 1.00 13.34 C ATOM 219 C VAL A 19 30.184 9.751 14.936 1.00 25.88 C ATOM 220 O VAL A 19 29.671 10.170 13.898 1.00 42.11 O ATOM 221 CB VAL A 19 29.985 7.273 14.687 1.00 15.48 C ATOM 222 CG1 VAL A 19 28.996 7.277 13.517 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.420 7.362 14.148 1.00 20.67 C ATOM 0 H VAL A 19 27.921 9.503 15.719 1.00 16.32 H new ATOM 0 HA VAL A 19 30.282 8.298 16.519 1.00 13.34 H new ATOM 0 HB VAL A 19 29.858 6.350 15.253 1.00 15.48 H new ATOM 0 HG11 VAL A 19 29.192 6.421 12.872 1.00 29.06 H new ATOM 0 HG12 VAL A 19 27.978 7.216 13.901 1.00 29.06 H new ATOM 0 HG13 VAL A 19 29.113 8.197 12.945 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.617 6.512 13.495 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.540 8.288 13.585 1.00 20.67 H new ATOM 0 HG23 VAL A 19 32.123 7.350 14.981 1.00 20.67 H new ATOM 233 N PHE A 20 31.139 10.364 15.581 1.00 24.58 N ATOM 234 CA PHE A 20 31.709 11.624 15.136 1.00 40.34 C ATOM 235 C PHE A 20 32.950 11.402 14.275 1.00 40.37 C ATOM 236 O PHE A 20 32.862 11.232 13.060 1.00 66.02 O ATOM 237 CB PHE A 20 32.067 12.477 16.375 1.00 48.79 C ATOM 238 CG PHE A 20 32.368 11.590 17.577 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.344 10.833 18.180 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.666 11.538 18.100 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.629 10.033 19.290 1.00 30.41 C ATOM 242 CE2 PHE A 20 33.946 10.736 19.211 1.00 45.84 C ATOM 243 CZ PHE A 20 32.929 9.982 19.805 1.00 40.81 C ATOM 0 H PHE A 20 31.554 10.005 16.441 1.00 24.58 H new ATOM 0 HA PHE A 20 30.973 12.144 14.523 1.00 40.34 H new ATOM 0 HB2 PHE A 20 32.932 13.102 16.154 1.00 48.79 H new ATOM 0 HB3 PHE A 20 31.241 13.148 16.611 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.340 10.871 17.785 1.00 30.20 H new ATOM 0 HD2 PHE A 20 34.454 12.119 17.644 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.844 9.453 19.751 1.00 30.41 H new ATOM 0 HE2 PHE A 20 34.949 10.699 19.611 1.00 45.84 H new ATOM 0 HZ PHE A 20 33.147 9.361 20.661 1.00 40.81 H new ATOM 253 N GLU A 21 34.099 11.442 14.924 1.00 41.31 N ATOM 254 CA GLU A 21 35.377 11.285 14.246 1.00 56.16 C ATOM 255 C GLU A 21 35.686 9.808 13.979 1.00 58.61 C ATOM 256 O GLU A 21 36.523 9.489 13.136 1.00201.19 O ATOM 257 CB GLU A 21 36.457 11.946 15.123 1.00 57.37 C ATOM 258 CG GLU A 21 37.842 11.332 14.873 1.00193.56 C ATOM 259 CD GLU A 21 38.914 12.178 15.550 1.00304.62 C ATOM 260 OE1 GLU A 21 40.025 12.206 15.047 1.00451.81 O ATOM 261 OE2 GLU A 21 38.610 12.785 16.563 1.00442.88 O1- ATOM 0 H GLU A 21 34.175 11.583 15.931 1.00 41.31 H new ATOM 0 HA GLU A 21 35.349 11.769 13.270 1.00 56.16 H new ATOM 0 HB2 GLU A 21 36.490 13.016 14.916 1.00 57.37 H new ATOM 0 HB3 GLU A 21 36.192 11.833 16.174 1.00 57.37 H new ATOM 0 HG2 GLU A 21 37.873 10.313 15.259 1.00193.56 H new ATOM 0 HG3 GLU A 21 38.035 11.273 13.802 1.00193.56 H new ATOM 268 N GLY A 22 35.011 8.916 14.696 1.00 86.70 N ATOM 269 CA GLY A 22 35.230 7.480 14.519 1.00104.66 C ATOM 270 C GLY A 22 36.271 6.956 15.501 1.00 71.50 C ATOM 271 O GLY A 22 36.469 5.747 15.619 1.00 89.87 O ATOM 0 H GLY A 22 34.313 9.156 15.400 1.00 86.70 H new ATOM 0 HA2 GLY A 22 34.291 6.946 14.662 1.00104.66 H new ATOM 0 HA3 GLY A 22 35.557 7.282 13.498 1.00104.66 H new ATOM 275 N ASP A 23 36.926 7.867 16.215 1.00 44.68 N ATOM 276 CA ASP A 23 37.931 7.466 17.192 1.00 43.33 C ATOM 277 C ASP A 23 37.287 6.571 18.241 1.00 37.55 C ATOM 278 O ASP A 23 37.850 5.553 18.643 1.00 61.37 O ATOM 279 CB ASP A 23 38.533 8.703 17.863 1.00 40.74 C ATOM 280 CG ASP A 23 39.624 8.289 18.844 1.00141.86 C ATOM 281 OD1 ASP A 23 40.299 9.168 19.353 1.00328.18 O ATOM 282 OD2 ASP A 23 39.769 7.099 19.072 1.00304.58 O1- ATOM 0 H ASP A 23 36.782 8.874 16.137 1.00 44.68 H new ATOM 0 HA ASP A 23 38.726 6.919 16.686 1.00 43.33 H new ATOM 0 HB2 ASP A 23 38.947 9.371 17.107 1.00 40.74 H new ATOM 0 HB3 ASP A 23 37.754 9.258 18.386 1.00 40.74 H new ATOM 287 N MET A 24 36.089 6.960 18.661 1.00 23.24 N ATOM 288 CA MET A 24 35.328 6.201 19.650 1.00 32.50 C ATOM 289 C MET A 24 33.849 6.247 19.290 1.00 25.13 C ATOM 290 O MET A 24 33.189 7.268 19.483 1.00 54.40 O ATOM 291 CB MET A 24 35.542 6.795 21.044 1.00 47.36 C ATOM 292 CG MET A 24 34.742 5.992 22.073 1.00151.73 C ATOM 293 SD MET A 24 35.146 6.574 23.740 1.00209.23 S ATOM 294 CE MET A 24 34.346 8.197 23.633 1.00243.29 C ATOM 0 H MET A 24 35.620 7.803 18.330 1.00 23.24 H new ATOM 0 HA MET A 24 35.670 5.166 19.653 1.00 32.50 H new ATOM 0 HB2 MET A 24 36.602 6.778 21.299 1.00 47.36 H new ATOM 0 HB3 MET A 24 35.227 7.839 21.058 1.00 47.36 H new ATOM 0 HG2 MET A 24 33.674 6.103 21.886 1.00151.73 H new ATOM 0 HG3 MET A 24 34.973 4.931 21.981 1.00151.73 H new ATOM 0 HE1 MET A 24 34.130 8.563 24.637 1.00243.29 H new ATOM 0 HE2 MET A 24 35.010 8.897 23.127 1.00243.29 H new ATOM 0 HE3 MET A 24 33.416 8.108 23.071 1.00243.29 H new ATOM 304 N VAL A 25 33.333 5.146 18.755 1.00 22.44 N ATOM 305 CA VAL A 25 31.930 5.099 18.362 1.00 15.37 C ATOM 306 C VAL A 25 31.021 5.169 19.580 1.00 17.47 C ATOM 307 O VAL A 25 31.360 4.680 20.658 1.00 29.52 O ATOM 308 CB VAL A 25 31.623 3.830 17.565 1.00 23.36 C ATOM 309 CG1 VAL A 25 30.125 3.794 17.238 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.431 3.836 16.266 1.00 55.25 C ATOM 0 H VAL A 25 33.856 4.287 18.585 1.00 22.44 H new ATOM 0 HA VAL A 25 31.741 5.966 17.729 1.00 15.37 H new ATOM 0 HB VAL A 25 31.892 2.952 18.152 1.00 23.36 H new ATOM 0 HG11 VAL A 25 29.898 2.892 16.670 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.550 3.793 18.164 1.00 58.39 H new ATOM 0 HG13 VAL A 25 29.860 4.671 16.647 1.00 58.39 H new ATOM 0 HG21 VAL A 25 32.213 2.932 15.698 1.00 55.25 H new ATOM 0 HG22 VAL A 25 32.162 4.711 15.674 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.495 3.870 16.500 1.00 55.25 H new ATOM 320 N THR A 26 29.865 5.797 19.392 1.00 13.60 N ATOM 321 CA THR A 26 28.884 5.964 20.464 1.00 21.19 C ATOM 322 C THR A 26 27.520 5.421 20.045 1.00 16.55 C ATOM 323 O THR A 26 27.048 5.682 18.939 1.00 11.43 O ATOM 324 CB THR A 26 28.771 7.449 20.792 1.00 27.07 C ATOM 325 OG1 THR A 26 30.021 7.911 21.281 1.00 34.75 O ATOM 326 CG2 THR A 26 27.691 7.673 21.856 1.00 44.39 C ATOM 0 H THR A 26 29.581 6.203 18.500 1.00 13.60 H new ATOM 0 HA THR A 26 29.213 5.406 21.341 1.00 21.19 H new ATOM 0 HB THR A 26 28.498 7.998 19.891 1.00 27.07 H new ATOM 0 HG1 THR A 26 29.957 8.866 21.493 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.619 8.737 22.083 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.732 7.316 21.482 1.00 44.39 H new ATOM 0 HG23 THR A 26 27.953 7.126 22.762 1.00 44.39 H new ATOM 334 N ARG A 27 26.890 4.665 20.945 1.00 22.38 N ATOM 335 CA ARG A 27 25.571 4.080 20.683 1.00 20.21 C ATOM 336 C ARG A 27 24.627 4.388 21.841 1.00 16.96 C ATOM 337 O ARG A 27 25.054 4.455 22.994 1.00 20.06 O ATOM 338 CB ARG A 27 25.703 2.564 20.527 1.00 22.14 C ATOM 339 CG ARG A 27 26.589 2.247 19.320 1.00124.30 C ATOM 340 CD ARG A 27 26.818 0.738 19.238 1.00109.38 C ATOM 341 NE ARG A 27 27.709 0.420 18.130 1.00227.73 N ATOM 342 CZ ARG A 27 28.129 -0.824 17.921 1.00426.12 C ATOM 343 NH1 ARG A 27 28.928 -1.085 16.922 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 27.745 -1.784 18.716 1.00581.78 N ATOM 0 H ARG A 27 27.272 4.442 21.864 1.00 22.38 H new ATOM 0 HA ARG A 27 25.168 4.508 19.765 1.00 20.21 H new ATOM 0 HB2 ARG A 27 26.133 2.131 21.430 1.00 22.14 H new ATOM 0 HB3 ARG A 27 24.719 2.115 20.396 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.117 2.604 18.405 1.00124.30 H new ATOM 0 HG3 ARG A 27 27.543 2.766 19.410 1.00124.30 H new ATOM 0 HD2 ARG A 27 27.247 0.377 20.173 1.00109.38 H new ATOM 0 HD3 ARG A 27 25.865 0.226 19.106 1.00109.38 H new ATOM 0 HE ARG A 27 28.016 1.165 17.504 1.00227.73 H new ATOM 0 HH11 ARG A 27 29.230 -0.334 16.301 1.00767.09 H new ATOM 0 HH12 ARG A 27 29.250 -2.040 16.762 1.00767.09 H new ATOM 0 HH21 ARG A 27 27.123 -1.580 19.498 1.00581.78 H new ATOM 0 HH22 ARG A 27 28.067 -2.738 18.556 1.00581.78 H new ATOM 358 N SER A 28 23.340 4.576 21.536 1.00 14.60 N ATOM 359 CA SER A 28 22.349 4.878 22.573 1.00 14.92 C ATOM 360 C SER A 28 21.100 4.027 22.386 1.00 12.12 C ATOM 361 O SER A 28 20.700 3.732 21.261 1.00 13.41 O ATOM 362 CB SER A 28 21.972 6.358 22.518 1.00 23.26 C ATOM 363 OG SER A 28 23.124 7.147 22.780 1.00146.32 O ATOM 0 H SER A 28 22.962 4.525 20.590 1.00 14.60 H new ATOM 0 HA SER A 28 22.787 4.650 23.545 1.00 14.92 H new ATOM 0 HB2 SER A 28 21.564 6.605 21.538 1.00 23.26 H new ATOM 0 HB3 SER A 28 21.195 6.574 23.251 1.00 23.26 H new ATOM 0 HG SER A 28 22.885 8.097 22.744 1.00146.32 H new ATOM 369 N CYS A 29 20.483 3.643 23.500 1.00 10.48 N ATOM 370 CA CYS A 29 19.272 2.833 23.452 1.00 9.97 C ATOM 371 C CYS A 29 18.684 2.690 24.853 1.00 11.60 C ATOM 372 O CYS A 29 19.310 2.115 25.743 1.00 15.64 O ATOM 373 CB CYS A 29 19.583 1.448 22.856 1.00 9.52 C ATOM 374 SG CYS A 29 18.151 0.843 21.946 1.00 10.40 S ATOM 0 H CYS A 29 20.800 3.878 24.441 1.00 10.48 H new ATOM 0 HA CYS A 29 18.540 3.328 22.814 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.446 1.512 22.194 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.842 0.749 23.651 1.00 9.52 H new ATOM 379 N GLU A 30 17.482 3.223 25.045 1.00 13.52 N ATOM 380 CA GLU A 30 16.826 3.152 26.345 1.00 17.41 C ATOM 381 C GLU A 30 16.178 1.789 26.552 1.00 10.81 C ATOM 382 O GLU A 30 15.811 1.112 25.592 1.00 23.22 O ATOM 383 CB GLU A 30 15.764 4.247 26.451 1.00 37.83 C ATOM 384 CG GLU A 30 16.433 5.614 26.303 1.00108.13 C ATOM 385 CD GLU A 30 17.329 5.887 27.504 1.00240.52 C ATOM 386 OE1 GLU A 30 17.151 5.227 28.516 1.00422.56 O ATOM 387 OE2 GLU A 30 18.182 6.754 27.398 1.00410.81 O1- ATOM 0 H GLU A 30 16.946 3.705 24.323 1.00 13.52 H new ATOM 0 HA GLU A 30 17.580 3.298 27.118 1.00 17.41 H new ATOM 0 HB2 GLU A 30 15.008 4.113 25.677 1.00 37.83 H new ATOM 0 HB3 GLU A 30 15.252 4.182 27.411 1.00 37.83 H new ATOM 0 HG2 GLU A 30 17.021 5.643 25.386 1.00108.13 H new ATOM 0 HG3 GLU A 30 15.675 6.392 26.220 1.00108.13 H new ATOM 394 N LYS A 31 16.038 1.394 27.816 1.00 11.96 N ATOM 395 CA LYS A 31 15.429 0.107 28.160 1.00 11.40 C ATOM 396 C LYS A 31 14.144 0.332 28.949 1.00 10.99 C ATOM 397 O LYS A 31 14.061 1.246 29.769 1.00 12.86 O ATOM 398 CB LYS A 31 16.402 -0.721 29.003 1.00 21.40 C ATOM 399 CG LYS A 31 17.661 -1.015 28.186 1.00 57.81 C ATOM 400 CD LYS A 31 18.634 -1.842 29.027 1.00115.52 C ATOM 401 CE LYS A 31 19.898 -2.130 28.213 1.00250.23 C ATOM 402 NZ LYS A 31 20.849 -2.928 29.037 1.00462.10 N1+ ATOM 0 H LYS A 31 16.337 1.945 28.620 1.00 11.96 H new ATOM 0 HA LYS A 31 15.199 -0.429 27.239 1.00 11.40 H new ATOM 0 HB2 LYS A 31 16.664 -0.180 29.912 1.00 21.40 H new ATOM 0 HB3 LYS A 31 15.930 -1.654 29.312 1.00 21.40 H new ATOM 0 HG2 LYS A 31 17.399 -1.556 27.277 1.00 57.81 H new ATOM 0 HG3 LYS A 31 18.133 -0.082 27.877 1.00 57.81 H new ATOM 0 HD2 LYS A 31 18.891 -1.303 29.939 1.00115.52 H new ATOM 0 HD3 LYS A 31 18.164 -2.777 29.331 1.00115.52 H new ATOM 0 HE2 LYS A 31 19.642 -2.675 27.304 1.00250.23 H new ATOM 0 HE3 LYS A 31 20.365 -1.195 27.903 1.00250.23 H new ATOM 0 HZ1 LYS A 31 21.708 -3.124 28.484 1.00462.10 H new ATOM 0 HZ2 LYS A 31 21.102 -2.392 29.892 1.00462.10 H new ATOM 0 HZ3 LYS A 31 20.402 -3.826 29.311 1.00462.10 H new ATOM 416 N THR A 32 13.145 -0.503 28.694 1.00 15.51 N ATOM 417 CA THR A 32 11.870 -0.380 29.385 1.00 22.44 C ATOM 418 C THR A 32 12.030 -0.729 30.860 1.00 26.60 C ATOM 419 O THR A 32 12.530 -1.798 31.209 1.00 57.43 O ATOM 420 CB THR A 32 10.835 -1.305 28.737 1.00 56.28 C ATOM 421 OG1 THR A 32 10.700 -0.970 27.363 1.00111.17 O ATOM 422 CG2 THR A 32 9.484 -1.139 29.435 1.00102.70 C ATOM 0 H THR A 32 13.192 -1.267 28.019 1.00 15.51 H new ATOM 0 HA THR A 32 11.527 0.651 29.306 1.00 22.44 H new ATOM 0 HB THR A 32 11.165 -2.339 28.833 1.00 56.28 H new ATOM 0 HG1 THR A 32 9.956 -0.342 27.251 1.00111.17 H new ATOM 0 HG21 THR A 32 8.751 -1.799 28.971 1.00102.70 H new ATOM 0 HG22 THR A 32 9.586 -1.395 30.490 1.00102.70 H new ATOM 0 HG23 THR A 32 9.151 -0.105 29.343 1.00102.70 H new ATOM 430 N THR A 33 11.597 0.186 31.722 1.00 22.47 N ATOM 431 CA THR A 33 11.687 -0.017 33.165 1.00 41.60 C ATOM 432 C THR A 33 10.588 0.727 33.872 1.00 38.03 C ATOM 433 O THR A 33 10.756 1.873 34.290 1.00 52.73 O ATOM 434 CB THR A 33 13.047 0.450 33.687 1.00 63.25 C ATOM 435 OG1 THR A 33 13.301 1.771 33.232 1.00 96.20 O ATOM 436 CG2 THR A 33 14.144 -0.487 33.179 1.00121.65 C ATOM 0 H THR A 33 11.180 1.075 31.447 1.00 22.47 H new ATOM 0 HA THR A 33 11.577 -1.083 33.366 1.00 41.60 H new ATOM 0 HB THR A 33 13.039 0.436 34.777 1.00 63.25 H new ATOM 0 HG1 THR A 33 12.547 2.350 33.471 1.00 96.20 H new ATOM 0 HG21 THR A 33 15.111 -0.151 33.553 1.00121.65 H new ATOM 0 HG22 THR A 33 13.950 -1.500 33.533 1.00121.65 H new ATOM 0 HG23 THR A 33 14.154 -0.479 32.089 1.00121.65 H new ATOM 444 N GLY A 34 9.465 0.049 34.021 1.00 40.93 N ATOM 445 CA GLY A 34 8.339 0.638 34.701 1.00 45.59 C ATOM 446 C GLY A 34 7.680 1.709 33.839 1.00 40.97 C ATOM 447 O GLY A 34 6.460 1.729 33.681 1.00 82.17 O ATOM 0 H GLY A 34 9.314 -0.901 33.682 1.00 40.93 H new ATOM 0 HA2 GLY A 34 7.611 -0.136 34.945 1.00 45.59 H new ATOM 0 HA3 GLY A 34 8.667 1.076 35.644 1.00 45.59 H new ATOM 451 N ASN A 35 8.502 2.597 33.278 1.00 32.51 N ATOM 452 CA ASN A 35 8.003 3.674 32.419 1.00 33.20 C ATOM 453 C ASN A 35 8.843 3.765 31.148 1.00 23.17 C ATOM 454 O ASN A 35 10.067 3.642 31.193 1.00 27.01 O ATOM 455 CB ASN A 35 8.064 5.007 33.166 1.00 54.51 C ATOM 456 CG ASN A 35 7.212 4.937 34.428 1.00 80.73 C ATOM 457 OD1 ASN A 35 6.099 4.412 34.398 1.00117.80 O ATOM 458 ND2 ASN A 35 7.670 5.437 35.543 1.00220.46 N ATOM 0 H ASN A 35 9.514 2.593 33.402 1.00 32.51 H new ATOM 0 HA ASN A 35 6.969 3.456 32.150 1.00 33.20 H new ATOM 0 HB2 ASN A 35 9.096 5.240 33.427 1.00 54.51 H new ATOM 0 HB3 ASN A 35 7.709 5.811 32.522 1.00 54.51 H new ATOM 0 HD21 ASN A 35 7.106 5.393 36.391 1.00220.46 H new ATOM 0 HD22 ASN A 35 8.592 5.872 35.566 1.00220.46 H new ATOM 465 N PHE A 36 8.176 3.974 30.018 1.00 35.72 N ATOM 466 CA PHE A 36 8.861 4.073 28.739 1.00 33.41 C ATOM 467 C PHE A 36 9.397 5.488 28.525 1.00 28.51 C ATOM 468 O PHE A 36 8.786 6.464 28.958 1.00 45.23 O ATOM 469 CB PHE A 36 7.882 3.722 27.623 1.00 67.53 C ATOM 470 CG PHE A 36 7.479 2.271 27.745 1.00 86.71 C ATOM 471 CD1 PHE A 36 6.382 1.919 28.541 1.00106.51 C ATOM 472 CD2 PHE A 36 8.194 1.280 27.061 1.00 99.48 C ATOM 473 CE1 PHE A 36 6.000 0.578 28.654 1.00134.48 C ATOM 474 CE2 PHE A 36 7.813 -0.061 27.174 1.00134.27 C ATOM 475 CZ PHE A 36 6.716 -0.413 27.971 1.00149.48 C ATOM 0 H PHE A 36 7.163 4.078 29.964 1.00 35.72 H new ATOM 0 HA PHE A 36 9.702 3.380 28.730 1.00 33.41 H new ATOM 0 HB2 PHE A 36 7.001 4.361 27.683 1.00 67.53 H new ATOM 0 HB3 PHE A 36 8.342 3.902 26.651 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.830 2.683 29.068 1.00106.51 H new ATOM 0 HD2 PHE A 36 9.040 1.551 26.446 1.00 99.48 H new ATOM 0 HE1 PHE A 36 5.153 0.307 29.268 1.00134.48 H new ATOM 0 HE2 PHE A 36 8.365 -0.825 26.647 1.00134.27 H new ATOM 0 HZ PHE A 36 6.422 -1.449 28.059 1.00149.48 H new ATOM 485 N THR A 37 10.543 5.589 27.850 1.00 20.06 N ATOM 486 CA THR A 37 11.162 6.885 27.576 1.00 27.18 C ATOM 487 C THR A 37 11.588 6.964 26.115 1.00 41.87 C ATOM 488 O THR A 37 10.918 6.429 25.232 1.00169.86 O ATOM 489 CB THR A 37 12.383 7.081 28.478 1.00 26.52 C ATOM 490 OG1 THR A 37 13.400 6.164 28.098 1.00 81.95 O ATOM 491 CG2 THR A 37 11.987 6.832 29.933 1.00 75.69 C ATOM 0 H THR A 37 11.060 4.790 27.484 1.00 20.06 H new ATOM 0 HA THR A 37 10.434 7.671 27.779 1.00 27.18 H new ATOM 0 HB THR A 37 12.755 8.100 28.374 1.00 26.52 H new ATOM 0 HG1 THR A 37 14.184 6.288 28.673 1.00 81.95 H new ATOM 0 HG21 THR A 37 12.856 6.971 30.576 1.00 75.69 H new ATOM 0 HG22 THR A 37 11.205 7.534 30.223 1.00 75.69 H new ATOM 0 HG23 THR A 37 11.617 5.812 30.040 1.00 75.69 H new ATOM 499 N GLU A 38 12.704 7.637 25.870 1.00 26.53 N ATOM 500 CA GLU A 38 13.219 7.787 24.512 1.00 30.29 C ATOM 501 C GLU A 38 14.712 8.102 24.532 1.00 25.39 C ATOM 502 O GLU A 38 15.244 8.575 25.536 1.00 51.60 O ATOM 503 CB GLU A 38 12.465 8.907 23.790 1.00 54.82 C ATOM 504 CG GLU A 38 12.671 10.228 24.534 1.00165.84 C ATOM 505 CD GLU A 38 11.820 11.322 23.898 1.00292.92 C ATOM 506 OE1 GLU A 38 11.872 12.441 24.380 1.00414.19 O ATOM 507 OE2 GLU A 38 11.130 11.025 22.936 1.00537.65 O1- ATOM 0 H GLU A 38 13.270 8.087 26.590 1.00 26.53 H new ATOM 0 HA GLU A 38 13.069 6.847 23.981 1.00 30.29 H new ATOM 0 HB2 GLU A 38 12.822 8.997 22.764 1.00 54.82 H new ATOM 0 HB3 GLU A 38 11.403 8.669 23.738 1.00 54.82 H new ATOM 0 HG2 GLU A 38 12.401 10.110 25.583 1.00165.84 H new ATOM 0 HG3 GLU A 38 13.723 10.511 24.505 1.00165.84 H new ATOM 514 N CYS A 39 15.380 7.842 23.411 1.00 15.84 N ATOM 515 CA CYS A 39 16.811 8.102 23.306 1.00 14.30 C ATOM 516 C CYS A 39 17.099 9.581 23.602 1.00 22.31 C ATOM 517 O CYS A 39 16.240 10.435 23.384 1.00 32.92 O ATOM 518 CB CYS A 39 17.292 7.736 21.897 1.00 18.08 C ATOM 519 SG CYS A 39 16.018 8.191 20.693 1.00 17.41 S ATOM 0 H CYS A 39 14.956 7.454 22.568 1.00 15.84 H new ATOM 0 HA CYS A 39 17.346 7.493 24.035 1.00 14.30 H new ATOM 0 HB2 CYS A 39 18.224 8.255 21.672 1.00 18.08 H new ATOM 0 HB3 CYS A 39 17.500 6.668 21.837 1.00 18.08 H new ATOM 524 N PRO A 40 18.274 9.902 24.099 1.00 27.27 N ATOM 525 CA PRO A 40 18.643 11.309 24.428 1.00 47.66 C ATOM 526 C PRO A 40 18.929 12.139 23.179 1.00 71.54 C ATOM 527 O PRO A 40 19.626 11.694 22.267 1.00 87.70 O ATOM 528 CB PRO A 40 19.899 11.151 25.293 1.00 53.85 C ATOM 529 CG PRO A 40 20.534 9.894 24.798 1.00 46.04 C ATOM 530 CD PRO A 40 19.379 8.973 24.395 1.00 25.70 C ATOM 0 HA PRO A 40 17.837 11.843 24.932 1.00 47.66 H new ATOM 0 HB2 PRO A 40 20.568 12.005 25.182 1.00 53.85 H new ATOM 0 HB3 PRO A 40 19.647 11.079 26.351 1.00 53.85 H new ATOM 0 HG2 PRO A 40 21.188 10.094 23.950 1.00 46.04 H new ATOM 0 HG3 PRO A 40 21.148 9.435 25.573 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.635 8.367 23.526 1.00 25.70 H new ATOM 0 HD3 PRO A 40 19.118 8.284 25.198 1.00 25.70 H new ATOM 538 N GLY A 41 18.391 13.349 23.158 1.00105.24 N ATOM 539 CA GLY A 41 18.592 14.253 22.032 1.00147.55 C ATOM 540 C GLY A 41 20.061 14.637 21.905 1.00161.74 C ATOM 541 O GLY A 41 20.594 14.742 20.801 1.00244.37 O ATOM 0 H GLY A 41 17.812 13.729 23.907 1.00105.24 H new ATOM 0 HA2 GLY A 41 18.255 13.776 21.112 1.00147.55 H new ATOM 0 HA3 GLY A 41 17.987 15.150 22.167 1.00147.55 H new ATOM 545 N LEU A 42 20.703 14.852 23.049 1.00162.48 N ATOM 546 CA LEU A 42 22.117 15.233 23.083 1.00191.48 C ATOM 547 C LEU A 42 22.977 14.040 23.488 1.00166.66 C ATOM 548 O LEU A 42 22.574 13.223 24.314 1.00251.38 O ATOM 549 CB LEU A 42 22.324 16.368 24.089 1.00307.99 C ATOM 550 CG LEU A 42 21.389 17.538 23.757 1.00452.28 C ATOM 551 CD1 LEU A 42 21.586 18.648 24.794 1.00681.24 C ATOM 552 CD2 LEU A 42 21.704 18.081 22.351 1.00527.46 C ATOM 0 H LEU A 42 20.268 14.770 23.968 1.00162.48 H new ATOM 0 HA LEU A 42 22.412 15.566 22.088 1.00191.48 H new ATOM 0 HB2 LEU A 42 22.128 16.010 25.100 1.00307.99 H new ATOM 0 HB3 LEU A 42 23.361 16.702 24.065 1.00307.99 H new ATOM 0 HG LEU A 42 20.355 17.193 23.779 1.00452.28 H new ATOM 0 HD11 LEU A 42 20.924 19.483 24.564 1.00681.24 H new ATOM 0 HD12 LEU A 42 21.353 18.264 25.787 1.00681.24 H new ATOM 0 HD13 LEU A 42 22.621 18.989 24.770 1.00681.24 H new ATOM 0 HD21 LEU A 42 21.036 18.911 22.123 1.00527.46 H new ATOM 0 HD22 LEU A 42 22.737 18.427 22.318 1.00527.46 H new ATOM 0 HD23 LEU A 42 21.563 17.289 21.615 1.00527.46 H new