USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 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 4 LYS NZ :NH3+ -159:sc= -0.0372 (180deg=-0.27) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 136:sc= -0.0292 (180deg=-0.277) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.84 K(o=-0.84,f=-2.2!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 160:sc= -0.119 (180deg=-0.435) USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 4 1.435 0.849 -10.218 1.00 33.14 N ATOM 37 CA LYS A 4 1.222 2.022 -11.059 1.00 53.23 C ATOM 38 C LYS A 4 0.385 1.667 -12.283 1.00 25.51 C ATOM 39 O LYS A 4 0.778 0.831 -13.095 1.00 45.22 O ATOM 40 CB LYS A 4 2.565 2.609 -11.499 1.00 43.13 C ATOM 41 CG LYS A 4 3.340 3.267 -10.370 1.00 3.24 C ATOM 42 CD LYS A 4 2.996 4.742 -10.242 1.00 63.21 C ATOM 43 CE LYS A 4 3.092 5.214 -8.800 1.00 34.12 C ATOM 44 NZ LYS A 4 2.013 4.635 -7.953 1.00 21.42 N1+ ATOM 0 HA LYS A 4 0.681 2.766 -10.474 1.00 53.23 H new ATOM 0 HB2 LYS A 4 3.174 1.816 -11.933 1.00 43.13 H new ATOM 0 HB3 LYS A 4 2.391 3.343 -12.285 1.00 43.13 H new ATOM 0 HG2 LYS A 4 3.119 2.758 -9.432 1.00 3.24 H new ATOM 0 HG3 LYS A 4 4.409 3.156 -10.549 1.00 3.24 H new ATOM 0 HD2 LYS A 4 3.672 5.329 -10.864 1.00 63.21 H new ATOM 0 HD3 LYS A 4 1.987 4.915 -10.616 1.00 63.21 H new ATOM 0 HE2 LYS A 4 4.063 4.936 -8.391 1.00 34.12 H new ATOM 0 HE3 LYS A 4 3.033 6.302 -8.769 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 1.884 5.223 -7.105 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 1.125 4.607 -8.493 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 2.276 3.670 -7.668 1.00 21.42 H new ATOM 58 N GLY A 5 -0.772 2.311 -12.410 1.00 3.21 N ATOM 59 CA GLY A 5 -1.645 2.052 -13.540 1.00 61.54 C ATOM 60 C GLY A 5 -1.156 2.710 -14.814 1.00 65.43 C ATOM 61 O GLY A 5 0.041 2.946 -14.980 1.00 52.03 O ATOM 0 H GLY A 5 -1.120 3.007 -11.751 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.721 0.976 -13.697 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.648 2.413 -13.310 1.00 61.54 H new ATOM 65 N PHE A 6 -2.083 3.005 -15.720 1.00 62.22 N ATOM 66 CA PHE A 6 -1.739 3.637 -16.988 1.00 61.31 C ATOM 67 C PHE A 6 -1.647 5.152 -16.833 1.00 73.20 C ATOM 68 O PHE A 6 -2.359 5.749 -16.028 1.00 75.54 O ATOM 69 CB PHE A 6 -2.777 3.285 -18.056 1.00 31.24 C ATOM 70 CG PHE A 6 -2.575 4.015 -19.352 1.00 54.34 C ATOM 71 CD1 PHE A 6 -1.769 3.482 -20.345 1.00 34.44 C ATOM 72 CD2 PHE A 6 -3.193 5.234 -19.580 1.00 21.12 C ATOM 73 CE1 PHE A 6 -1.581 4.153 -21.539 1.00 53.11 C ATOM 74 CE2 PHE A 6 -3.009 5.910 -20.771 1.00 15.33 C ATOM 75 CZ PHE A 6 -2.203 5.367 -21.752 1.00 32.40 C ATOM 0 H PHE A 6 -3.078 2.816 -15.599 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.765 3.261 -17.300 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.744 2.212 -18.244 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.772 3.511 -17.672 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -1.282 2.531 -20.184 1.00 34.44 H new ATOM 0 HD2 PHE A 6 -3.827 5.661 -18.817 1.00 21.12 H new ATOM 0 HE1 PHE A 6 -0.948 3.728 -22.304 1.00 53.11 H new ATOM 0 HE2 PHE A 6 -3.494 6.861 -20.934 1.00 15.33 H new ATOM 0 HZ PHE A 6 -2.059 5.892 -22.685 1.00 32.40 H new ATOM 85 N GLY A 7 -0.762 5.767 -17.612 1.00 64.33 N ATOM 86 CA GLY A 7 -0.590 7.207 -17.546 1.00 23.01 C ATOM 87 C GLY A 7 0.159 7.646 -16.303 1.00 63.15 C ATOM 88 O GLY A 7 0.213 8.835 -15.988 1.00 11.01 O ATOM 0 H GLY A 7 -0.161 5.294 -18.287 1.00 64.33 H new ATOM 0 HA2 GLY A 7 -0.050 7.546 -18.430 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.568 7.688 -17.566 1.00 23.01 H new ATOM 92 N LYS A 8 0.740 6.684 -15.595 1.00 63.32 N ATOM 93 CA LYS A 8 1.491 6.975 -14.379 1.00 62.34 C ATOM 94 C LYS A 8 2.991 6.983 -14.655 1.00 2.34 C ATOM 95 O LYS A 8 3.489 6.189 -15.453 1.00 55.00 O ATOM 96 CB LYS A 8 1.166 5.945 -13.295 1.00 70.13 C ATOM 97 CG LYS A 8 -0.297 5.932 -12.886 1.00 33.03 C ATOM 98 CD LYS A 8 -0.559 6.870 -11.720 1.00 71.23 C ATOM 99 CE LYS A 8 -1.131 8.197 -12.190 1.00 4.43 C ATOM 100 NZ LYS A 8 -2.610 8.137 -12.355 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.705 5.695 -15.842 1.00 63.32 H new ATOM 0 HA LYS A 8 1.199 7.965 -14.029 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.443 4.954 -13.653 1.00 70.13 H new ATOM 0 HB3 LYS A 8 1.778 6.149 -12.417 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.915 6.224 -13.735 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.590 4.919 -12.612 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -1.253 6.400 -11.023 1.00 71.23 H new ATOM 0 HD3 LYS A 8 0.370 7.045 -11.177 1.00 71.23 H new ATOM 0 HE2 LYS A 8 -0.877 8.977 -11.472 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -0.671 8.475 -13.138 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -2.961 9.062 -12.677 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -2.852 7.411 -13.059 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 -3.051 7.897 -11.445 1.00 40.52 H new ATOM 114 N SER A 9 3.706 7.884 -13.989 1.00 71.51 N ATOM 115 CA SER A 9 5.150 7.996 -14.165 1.00 10.03 C ATOM 116 C SER A 9 5.881 6.954 -13.324 1.00 73.23 C ATOM 117 O SER A 9 5.526 6.708 -12.170 1.00 53.44 O ATOM 118 CB SER A 9 5.623 9.399 -13.783 1.00 64.14 C ATOM 119 OG SER A 9 6.859 9.350 -13.093 1.00 12.22 O ATOM 0 H SER A 9 3.310 8.547 -13.323 1.00 71.51 H new ATOM 0 HA SER A 9 5.379 7.816 -15.215 1.00 10.03 H new ATOM 0 HB2 SER A 9 5.728 10.008 -14.681 1.00 64.14 H new ATOM 0 HB3 SER A 9 4.872 9.881 -13.157 1.00 64.14 H new ATOM 0 HG SER A 9 7.141 10.260 -12.861 1.00 12.22 H new ATOM 125 N CYS A 10 6.906 6.344 -13.910 1.00 12.14 N ATOM 126 CA CYS A 10 7.690 5.328 -13.218 1.00 42.33 C ATOM 127 C CYS A 10 9.139 5.339 -13.696 1.00 22.01 C ATOM 128 O CYS A 10 9.477 6.010 -14.671 1.00 13.30 O ATOM 129 CB CYS A 10 7.077 3.943 -13.440 1.00 33.13 C ATOM 130 SG CYS A 10 7.300 3.294 -15.128 1.00 13.45 S ATOM 0 H CYS A 10 7.213 6.536 -14.864 1.00 12.14 H new ATOM 0 HA CYS A 10 7.677 5.557 -12.152 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.520 3.243 -12.732 1.00 33.13 H new ATOM 0 HB3 CYS A 10 6.011 3.989 -13.218 1.00 33.13 H new ATOM 135 N VAL A 11 9.990 4.591 -13.003 1.00 51.10 N ATOM 136 CA VAL A 11 11.403 4.513 -13.356 1.00 2.34 C ATOM 137 C VAL A 11 11.708 3.227 -14.115 1.00 74.32 C ATOM 138 O VAL A 11 11.294 2.134 -13.728 1.00 54.34 O ATOM 139 CB VAL A 11 12.300 4.583 -12.106 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.768 4.521 -12.497 1.00 1.23 C ATOM 141 CG2 VAL A 11 12.004 5.846 -11.310 1.00 11.40 C ATOM 0 H VAL A 11 9.726 4.030 -12.193 1.00 51.10 H new ATOM 0 HA VAL A 11 11.617 5.370 -13.995 1.00 2.34 H new ATOM 0 HB VAL A 11 12.082 3.722 -11.474 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.386 4.572 -11.600 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.966 3.586 -13.021 1.00 1.23 H new ATOM 0 HG13 VAL A 11 14.006 5.361 -13.150 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.646 5.880 -10.430 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.194 6.721 -11.932 1.00 11.40 H new ATOM 0 HG23 VAL A 11 10.960 5.843 -10.997 1.00 11.40 H new ATOM 151 N PRO A 12 12.453 3.356 -15.224 1.00 12.45 N ATOM 152 CA PRO A 12 12.833 2.215 -16.060 1.00 74.11 C ATOM 153 C PRO A 12 13.842 1.301 -15.372 1.00 14.25 C ATOM 154 O PRO A 12 14.873 1.757 -14.882 1.00 33.30 O ATOM 155 CB PRO A 12 13.461 2.871 -17.293 1.00 41.03 C ATOM 156 CG PRO A 12 13.950 4.193 -16.810 1.00 13.22 C ATOM 157 CD PRO A 12 12.982 4.628 -15.745 1.00 33.30 C ATOM 0 HA PRO A 12 11.980 1.576 -16.288 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.277 2.268 -17.690 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.732 2.987 -18.095 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.961 4.113 -16.410 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.986 4.917 -17.624 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.476 5.207 -14.965 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.190 5.255 -16.154 1.00 33.30 H new ATOM 165 N GLY A 13 13.535 0.008 -15.340 1.00 24.02 N ATOM 166 CA GLY A 13 14.425 -0.950 -14.709 1.00 15.11 C ATOM 167 C GLY A 13 13.874 -1.478 -13.399 1.00 54.33 C ATOM 168 O GLY A 13 14.229 -2.574 -12.964 1.00 21.42 O ATOM 0 H GLY A 13 12.687 -0.393 -15.739 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.597 -1.784 -15.389 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.392 -0.480 -14.530 1.00 15.11 H new ATOM 172 N LYS A 14 13.005 -0.697 -12.767 1.00 21.14 N ATOM 173 CA LYS A 14 12.404 -1.091 -11.498 1.00 72.23 C ATOM 174 C LYS A 14 11.107 -1.861 -11.726 1.00 25.33 C ATOM 175 O LYS A 14 10.682 -2.054 -12.865 1.00 41.32 O ATOM 176 CB LYS A 14 12.131 0.143 -10.634 1.00 51.30 C ATOM 177 CG LYS A 14 13.302 0.537 -9.750 1.00 11.21 C ATOM 178 CD LYS A 14 13.209 1.991 -9.318 1.00 71.14 C ATOM 179 CE LYS A 14 11.970 2.243 -8.472 1.00 53.22 C ATOM 180 NZ LYS A 14 11.955 1.399 -7.245 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.701 0.213 -13.113 1.00 21.14 H new ATOM 0 HA LYS A 14 13.107 -1.743 -10.979 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.878 0.982 -11.283 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.261 -0.049 -10.006 1.00 51.30 H new ATOM 0 HG2 LYS A 14 13.326 -0.105 -8.869 1.00 11.21 H new ATOM 0 HG3 LYS A 14 14.236 0.375 -10.288 1.00 11.21 H new ATOM 0 HD2 LYS A 14 14.100 2.261 -8.750 1.00 71.14 H new ATOM 0 HD3 LYS A 14 13.186 2.633 -10.199 1.00 71.14 H new ATOM 0 HE2 LYS A 14 11.931 3.295 -8.190 1.00 53.22 H new ATOM 0 HE3 LYS A 14 11.078 2.039 -9.064 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 11.667 1.977 -6.430 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 11.281 0.616 -7.370 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 12.906 1.013 -7.077 1.00 42.43 H new ATOM 194 N ASN A 15 10.484 -2.298 -10.637 1.00 2.13 N ATOM 195 CA ASN A 15 9.235 -3.045 -10.719 1.00 41.14 C ATOM 196 C ASN A 15 8.113 -2.314 -9.989 1.00 31.31 C ATOM 197 O ASN A 15 7.697 -2.721 -8.904 1.00 24.33 O ATOM 198 CB ASN A 15 9.415 -4.445 -10.128 1.00 22.22 C ATOM 199 CG ASN A 15 10.531 -5.219 -10.805 1.00 23.11 C ATOM 200 OD1 ASN A 15 10.870 -4.960 -11.959 1.00 74.41 O ATOM 201 ND2 ASN A 15 11.107 -6.176 -10.087 1.00 43.51 N ATOM 0 H ASN A 15 10.824 -2.148 -9.687 1.00 2.13 H new ATOM 0 HA ASN A 15 8.962 -3.133 -11.771 1.00 41.14 H new ATOM 0 HB2 ASN A 15 9.629 -4.362 -9.062 1.00 22.22 H new ATOM 0 HB3 ASN A 15 8.482 -5.000 -10.224 1.00 22.22 H new ATOM 0 HD21 ASN A 15 11.863 -6.731 -10.489 1.00 43.51 H new ATOM 0 HD22 ASN A 15 10.794 -6.357 -9.133 1.00 43.51 H new ATOM 208 N GLU A 16 7.628 -1.232 -10.592 1.00 31.14 N ATOM 209 CA GLU A 16 6.555 -0.444 -9.998 1.00 33.22 C ATOM 210 C GLU A 16 5.241 -0.668 -10.740 1.00 2.53 C ATOM 211 O GLU A 16 4.178 -0.778 -10.128 1.00 24.31 O ATOM 212 CB GLU A 16 6.915 1.042 -10.012 1.00 54.43 C ATOM 213 CG GLU A 16 8.283 1.342 -9.423 1.00 35.22 C ATOM 214 CD GLU A 16 8.400 2.767 -8.915 1.00 54.12 C ATOM 215 OE1 GLU A 16 8.394 3.697 -9.748 1.00 21.10 O1- ATOM 216 OE2 GLU A 16 8.497 2.950 -7.683 1.00 61.02 O ATOM 0 H GLU A 16 7.961 -0.882 -11.490 1.00 31.14 H new ATOM 0 HA GLU A 16 6.429 -0.769 -8.965 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.883 1.405 -11.039 1.00 54.43 H new ATOM 0 HB3 GLU A 16 6.159 1.596 -9.455 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.481 0.651 -8.604 1.00 35.22 H new ATOM 0 HG3 GLU A 16 9.047 1.166 -10.180 1.00 35.22 H new ATOM 223 N CYS A 17 5.321 -0.734 -12.066 1.00 22.13 N ATOM 224 CA CYS A 17 4.140 -0.943 -12.894 1.00 65.30 C ATOM 225 C CYS A 17 3.386 -2.197 -12.461 1.00 52.41 C ATOM 226 O CYS A 17 3.966 -3.112 -11.874 1.00 25.35 O ATOM 227 CB CYS A 17 4.538 -1.057 -14.367 1.00 73.32 C ATOM 228 SG CYS A 17 4.791 0.545 -15.195 1.00 31.12 S ATOM 0 H CYS A 17 6.192 -0.646 -12.589 1.00 22.13 H new ATOM 0 HA CYS A 17 3.482 -0.083 -12.767 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.456 -1.641 -14.440 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.765 -1.611 -14.899 1.00 73.32 H new ATOM 233 N CYS A 18 2.091 -2.234 -12.755 1.00 1.10 N ATOM 234 CA CYS A 18 1.257 -3.374 -12.397 1.00 24.32 C ATOM 235 C CYS A 18 1.374 -4.483 -13.439 1.00 74.24 C ATOM 236 O CYS A 18 2.184 -4.398 -14.362 1.00 50.02 O ATOM 237 CB CYS A 18 -0.205 -2.942 -12.260 1.00 4.33 C ATOM 238 SG CYS A 18 -1.025 -3.560 -10.756 1.00 62.41 S ATOM 0 H CYS A 18 1.596 -1.486 -13.241 1.00 1.10 H new ATOM 0 HA CYS A 18 1.606 -3.760 -11.439 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.253 -1.853 -12.266 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -0.759 -3.290 -13.132 1.00 4.33 H new ATOM 0 HG CYS A 18 -2.255 -3.141 -10.729 1.00 62.41 H new ATOM 243 N SER A 19 0.561 -5.522 -13.284 1.00 52.22 N ATOM 244 CA SER A 19 0.576 -6.650 -14.208 1.00 35.43 C ATOM 245 C SER A 19 0.014 -6.245 -15.567 1.00 3.11 C ATOM 246 O SER A 19 -1.049 -5.630 -15.654 1.00 4.44 O ATOM 247 CB SER A 19 -0.232 -7.817 -13.635 1.00 63.32 C ATOM 248 OG SER A 19 0.306 -9.060 -14.050 1.00 13.21 O ATOM 0 H SER A 19 -0.117 -5.607 -12.527 1.00 52.22 H new ATOM 0 HA SER A 19 1.611 -6.966 -14.342 1.00 35.43 H new ATOM 0 HB2 SER A 19 -0.234 -7.763 -12.546 1.00 63.32 H new ATOM 0 HB3 SER A 19 -1.270 -7.739 -13.960 1.00 63.32 H new ATOM 0 HG SER A 19 -0.226 -9.790 -13.670 1.00 13.21 H new ATOM 254 N GLY A 20 0.734 -6.596 -16.628 1.00 63.03 N ATOM 255 CA GLY A 20 0.293 -6.262 -17.969 1.00 1.04 C ATOM 256 C GLY A 20 0.912 -4.976 -18.479 1.00 23.32 C ATOM 257 O GLY A 20 0.972 -4.743 -19.687 1.00 54.53 O ATOM 0 H GLY A 20 1.616 -7.106 -16.582 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.548 -7.078 -18.646 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.793 -6.168 -17.978 1.00 1.04 H new ATOM 261 N TYR A 21 1.373 -4.136 -17.559 1.00 2.43 N ATOM 262 CA TYR A 21 1.987 -2.865 -17.922 1.00 63.12 C ATOM 263 C TYR A 21 3.502 -3.001 -18.023 1.00 34.51 C ATOM 264 O TYR A 21 4.073 -4.018 -17.629 1.00 50.42 O ATOM 265 CB TYR A 21 1.628 -1.790 -16.895 1.00 24.11 C ATOM 266 CG TYR A 21 0.146 -1.500 -16.814 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.576 -1.148 -17.949 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.532 -1.578 -15.604 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.930 -0.882 -17.880 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.887 -1.315 -15.526 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.581 -0.968 -16.666 1.00 31.10 C ATOM 272 OH TYR A 21 -3.929 -0.704 -16.592 1.00 64.51 O ATOM 0 H TYR A 21 1.333 -4.313 -16.555 1.00 2.43 H new ATOM 0 HA TYR A 21 1.601 -2.570 -18.898 1.00 63.12 H new ATOM 0 HB2 TYR A 21 1.982 -2.105 -15.913 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.157 -0.870 -17.145 1.00 24.11 H new ATOM 0 HD1 TYR A 21 -0.070 -1.081 -18.901 1.00 13.52 H new ATOM 0 HD2 TYR A 21 0.009 -1.849 -14.709 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.476 -0.608 -18.771 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.399 -1.381 -14.577 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.233 -0.810 -15.666 1.00 64.51 H new ATOM 282 N ALA A 22 4.149 -1.968 -18.553 1.00 74.33 N ATOM 283 CA ALA A 22 5.599 -1.970 -18.705 1.00 10.41 C ATOM 284 C ALA A 22 6.174 -0.572 -18.503 1.00 43.31 C ATOM 285 O ALA A 22 5.584 0.421 -18.931 1.00 4.42 O ATOM 286 CB ALA A 22 5.986 -2.509 -20.074 1.00 64.02 C ATOM 0 H ALA A 22 3.692 -1.119 -18.884 1.00 74.33 H new ATOM 0 HA ALA A 22 6.019 -2.622 -17.939 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.071 -2.505 -20.173 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.616 -3.529 -20.182 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.548 -1.881 -20.850 1.00 64.02 H new ATOM 292 N CYS A 23 7.327 -0.501 -17.847 1.00 60.50 N ATOM 293 CA CYS A 23 7.982 0.775 -17.586 1.00 72.21 C ATOM 294 C CYS A 23 8.740 1.259 -18.819 1.00 53.41 C ATOM 295 O CYS A 23 9.902 0.909 -19.022 1.00 72.41 O ATOM 296 CB CYS A 23 8.941 0.648 -16.401 1.00 23.42 C ATOM 297 SG CYS A 23 8.382 1.511 -14.896 1.00 21.13 S ATOM 0 H CYS A 23 7.828 -1.313 -17.486 1.00 60.50 H new ATOM 0 HA CYS A 23 7.212 1.507 -17.344 1.00 72.21 H new ATOM 0 HB2 CYS A 23 9.079 -0.408 -16.171 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.915 1.041 -16.692 1.00 23.42 H new ATOM 302 N ASN A 24 8.074 2.068 -19.637 1.00 74.20 N ATOM 303 CA ASN A 24 8.684 2.600 -20.849 1.00 11.20 C ATOM 304 C ASN A 24 9.721 3.668 -20.513 1.00 54.44 C ATOM 305 O ASN A 24 9.375 4.792 -20.151 1.00 54.43 O ATOM 306 CB ASN A 24 7.612 3.186 -21.770 1.00 4.14 C ATOM 307 CG ASN A 24 8.037 3.186 -23.226 1.00 45.30 C ATOM 308 OD1 ASN A 24 9.140 2.755 -23.562 1.00 72.20 O ATOM 309 ND2 ASN A 24 7.160 3.668 -24.098 1.00 52.45 N ATOM 0 H ASN A 24 7.112 2.369 -19.482 1.00 74.20 H new ATOM 0 HA ASN A 24 9.186 1.780 -21.363 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.692 2.612 -21.663 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.389 4.207 -21.460 1.00 4.14 H new ATOM 0 HD21 ASN A 24 7.389 3.691 -25.092 1.00 52.45 H new ATOM 0 HD22 ASN A 24 6.257 4.015 -23.774 1.00 52.45 H new ATOM 316 N SER A 25 10.995 3.308 -20.635 1.00 22.34 N ATOM 317 CA SER A 25 12.083 4.232 -20.342 1.00 71.40 C ATOM 318 C SER A 25 12.019 5.454 -21.254 1.00 32.32 C ATOM 319 O SER A 25 12.583 6.503 -20.945 1.00 53.43 O ATOM 320 CB SER A 25 13.433 3.533 -20.502 1.00 53.44 C ATOM 321 OG SER A 25 13.879 3.585 -21.845 1.00 75.14 O ATOM 0 H SER A 25 11.299 2.382 -20.935 1.00 22.34 H new ATOM 0 HA SER A 25 11.975 4.564 -19.310 1.00 71.40 H new ATOM 0 HB2 SER A 25 14.170 4.006 -19.853 1.00 53.44 H new ATOM 0 HB3 SER A 25 13.348 2.494 -20.184 1.00 53.44 H new ATOM 0 HG SER A 25 14.745 3.133 -21.920 1.00 75.14 H new ATOM 327 N ARG A 26 11.327 5.307 -22.379 1.00 42.44 N ATOM 328 CA ARG A 26 11.190 6.398 -23.338 1.00 31.44 C ATOM 329 C ARG A 26 10.699 7.668 -22.651 1.00 13.21 C ATOM 330 O ARG A 26 11.365 8.703 -22.687 1.00 72.04 O ATOM 331 CB ARG A 26 10.222 6.003 -24.456 1.00 33.04 C ATOM 332 CG ARG A 26 10.872 5.197 -25.567 1.00 25.03 C ATOM 333 CD ARG A 26 11.767 6.065 -26.437 1.00 65.03 C ATOM 334 NE ARG A 26 12.286 5.336 -27.590 1.00 61.15 N ATOM 335 CZ ARG A 26 13.053 5.887 -28.525 1.00 53.50 C ATOM 336 NH1 ARG A 26 13.388 7.167 -28.441 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 13.486 5.157 -29.544 1.00 53.32 N ATOM 0 H ARG A 26 10.853 4.445 -22.649 1.00 42.44 H new ATOM 0 HA ARG A 26 12.172 6.595 -23.769 1.00 31.44 H new ATOM 0 HB2 ARG A 26 9.404 5.423 -24.029 1.00 33.04 H new ATOM 0 HB3 ARG A 26 9.784 6.906 -24.882 1.00 33.04 H new ATOM 0 HG2 ARG A 26 11.459 4.387 -25.134 1.00 25.03 H new ATOM 0 HG3 ARG A 26 10.100 4.737 -26.183 1.00 25.03 H new ATOM 0 HD2 ARG A 26 11.205 6.934 -26.781 1.00 65.03 H new ATOM 0 HD3 ARG A 26 12.599 6.439 -25.841 1.00 65.03 H new ATOM 0 HE ARG A 26 12.047 4.349 -27.683 1.00 61.15 H new ATOM 0 HH11 ARG A 26 13.057 7.730 -27.658 1.00 22.15 H new ATOM 0 HH12 ARG A 26 13.977 7.588 -29.160 1.00 22.15 H new ATOM 0 HH21 ARG A 26 13.230 4.172 -29.611 1.00 53.32 H new ATOM 0 HH22 ARG A 26 14.075 5.581 -30.261 1.00 53.32 H new ATOM 351 N ASP A 27 9.529 7.582 -22.027 1.00 25.21 N ATOM 352 CA ASP A 27 8.950 8.725 -21.330 1.00 72.01 C ATOM 353 C ASP A 27 8.886 8.470 -19.827 1.00 23.25 C ATOM 354 O ASP A 27 8.226 9.203 -19.090 1.00 32.34 O ATOM 355 CB ASP A 27 7.549 9.021 -21.869 1.00 50.12 C ATOM 356 CG ASP A 27 7.242 10.505 -21.901 1.00 42.31 C ATOM 357 OD1 ASP A 27 8.130 11.287 -22.301 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 6.113 10.885 -21.524 1.00 22.53 O ATOM 0 H ASP A 27 8.964 6.734 -21.990 1.00 25.21 H new ATOM 0 HA ASP A 27 9.590 9.589 -21.507 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.456 8.612 -22.875 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.810 8.513 -21.249 1.00 50.12 H new ATOM 363 N LYS A 28 9.576 7.428 -19.380 1.00 42.14 N ATOM 364 CA LYS A 28 9.600 7.075 -17.965 1.00 52.15 C ATOM 365 C LYS A 28 8.184 6.976 -17.405 1.00 40.13 C ATOM 366 O LYS A 28 7.833 7.673 -16.454 1.00 34.23 O ATOM 367 CB LYS A 28 10.401 8.112 -17.173 1.00 72.24 C ATOM 368 CG LYS A 28 11.903 7.892 -17.228 1.00 75.25 C ATOM 369 CD LYS A 28 12.658 9.210 -17.268 1.00 51.14 C ATOM 370 CE LYS A 28 13.539 9.309 -18.504 1.00 0.20 C ATOM 371 NZ LYS A 28 14.271 10.605 -18.561 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.127 6.812 -19.977 1.00 42.14 H new ATOM 0 HA LYS A 28 10.080 6.101 -17.867 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.174 9.106 -17.558 1.00 72.24 H new ATOM 0 HB3 LYS A 28 10.077 8.092 -16.132 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.220 7.316 -16.358 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.153 7.301 -18.109 1.00 75.25 H new ATOM 0 HD2 LYS A 28 11.949 10.038 -17.258 1.00 51.14 H new ATOM 0 HD3 LYS A 28 13.273 9.306 -16.373 1.00 51.14 H new ATOM 0 HE2 LYS A 28 14.255 8.487 -18.506 1.00 0.20 H new ATOM 0 HE3 LYS A 28 12.925 9.199 -19.398 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 14.860 10.634 -19.418 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 13.588 11.389 -18.584 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 14.877 10.699 -17.721 1.00 44.45 H new ATOM 385 N TRP A 29 7.378 6.104 -18.001 1.00 40.04 N ATOM 386 CA TRP A 29 6.001 5.912 -17.560 1.00 31.55 C ATOM 387 C TRP A 29 5.555 4.472 -17.781 1.00 40.33 C ATOM 388 O TRP A 29 6.358 3.611 -18.144 1.00 14.02 O ATOM 389 CB TRP A 29 5.068 6.869 -18.305 1.00 25.22 C ATOM 390 CG TRP A 29 4.841 6.482 -19.735 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.789 6.110 -20.644 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.584 6.432 -20.420 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.197 5.832 -21.853 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.845 6.022 -21.741 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.263 6.693 -20.044 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.834 5.868 -22.686 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.262 6.540 -20.983 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.550 6.129 -22.292 1.00 52.44 C ATOM 0 H TRP A 29 7.654 5.519 -18.790 1.00 40.04 H new ATOM 0 HA TRP A 29 5.953 6.127 -16.492 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.109 6.905 -17.789 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.487 7.875 -18.270 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.848 6.044 -20.443 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.685 5.533 -22.697 1.00 12.54 H new ATOM 0 HE3 TRP A 29 2.030 7.008 -19.038 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.056 5.553 -23.695 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.238 6.741 -20.704 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.744 6.016 -23.002 1.00 52.44 H new ATOM 409 N CYS A 30 4.269 4.215 -17.561 1.00 72.23 N ATOM 410 CA CYS A 30 3.716 2.877 -17.735 1.00 23.41 C ATOM 411 C CYS A 30 2.868 2.801 -19.002 1.00 52.25 C ATOM 412 O CYS A 30 2.300 3.800 -19.444 1.00 22.34 O ATOM 413 CB CYS A 30 2.872 2.489 -16.520 1.00 43.01 C ATOM 414 SG CYS A 30 3.829 2.295 -14.982 1.00 23.52 S ATOM 0 H CYS A 30 3.591 4.916 -17.262 1.00 72.23 H new ATOM 0 HA CYS A 30 4.546 2.177 -17.830 1.00 23.41 H new ATOM 0 HB2 CYS A 30 2.106 3.249 -16.365 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.355 1.554 -16.734 1.00 43.01 H new ATOM 419 N LYS A 31 2.787 1.608 -19.581 1.00 1.32 N ATOM 420 CA LYS A 31 2.008 1.398 -20.796 1.00 43.32 C ATOM 421 C LYS A 31 1.586 -0.061 -20.927 1.00 52.55 C ATOM 422 O LYS A 31 2.278 -0.963 -20.454 1.00 42.30 O ATOM 423 CB LYS A 31 2.818 1.819 -22.025 1.00 45.32 C ATOM 424 CG LYS A 31 4.193 1.179 -22.094 1.00 1.54 C ATOM 425 CD LYS A 31 4.686 1.068 -23.527 1.00 50.43 C ATOM 426 CE LYS A 31 5.577 -0.150 -23.718 1.00 11.43 C ATOM 427 NZ LYS A 31 6.833 -0.047 -22.924 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.251 0.771 -19.228 1.00 1.32 H new ATOM 0 HA LYS A 31 1.110 2.012 -20.732 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.260 1.559 -22.924 1.00 45.32 H new ATOM 0 HB3 LYS A 31 2.931 2.903 -22.022 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.899 1.769 -21.510 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.157 0.187 -21.643 1.00 1.54 H new ATOM 0 HD2 LYS A 31 3.833 1.005 -24.202 1.00 50.43 H new ATOM 0 HD3 LYS A 31 5.238 1.969 -23.794 1.00 50.43 H new ATOM 0 HE2 LYS A 31 5.033 -1.048 -23.423 1.00 11.43 H new ATOM 0 HE3 LYS A 31 5.823 -0.258 -24.774 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 7.245 -0.994 -22.802 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 7.511 0.563 -23.424 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 6.622 0.362 -21.991 1.00 64.43 H new ATOM 441 N VAL A 32 0.446 -0.288 -21.572 1.00 33.44 N ATOM 442 CA VAL A 32 -0.066 -1.639 -21.768 1.00 33.42 C ATOM 443 C VAL A 32 0.858 -2.453 -22.666 1.00 4.24 C ATOM 444 O VAL A 32 1.015 -2.152 -23.849 1.00 3.11 O ATOM 445 CB VAL A 32 -1.477 -1.620 -22.385 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.994 -3.037 -22.581 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.429 -0.813 -21.514 1.00 2.35 C ATOM 0 H VAL A 32 -0.141 0.447 -21.968 1.00 33.44 H new ATOM 0 HA VAL A 32 -0.113 -2.105 -20.784 1.00 33.42 H new ATOM 0 HB VAL A 32 -1.420 -1.141 -23.362 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.992 -3.003 -23.018 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -1.324 -3.580 -23.248 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -2.037 -3.545 -21.618 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.421 -0.810 -21.965 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.483 -1.261 -20.522 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -2.066 0.211 -21.430 1.00 2.35 H new ATOM 457 N LEU A 33 1.468 -3.486 -22.095 1.00 44.22 N ATOM 458 CA LEU A 33 2.379 -4.346 -22.845 1.00 42.51 C ATOM 459 C LEU A 33 1.720 -4.852 -24.124 1.00 75.04 C ATOM 460 O LEU A 33 0.507 -5.061 -24.171 1.00 31.41 O ATOM 461 CB LEU A 33 2.819 -5.529 -21.982 1.00 4.12 C ATOM 462 CG LEU A 33 3.910 -5.240 -20.951 1.00 75.23 C ATOM 463 CD1 LEU A 33 3.823 -6.221 -19.791 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.285 -5.299 -21.599 1.00 13.31 C ATOM 0 H LEU A 33 1.349 -3.749 -21.117 1.00 44.22 H new ATOM 0 HA LEU A 33 3.255 -3.757 -23.118 1.00 42.51 H new ATOM 0 HB2 LEU A 33 1.945 -5.915 -21.458 1.00 4.12 H new ATOM 0 HB3 LEU A 33 3.171 -6.322 -22.641 1.00 4.12 H new ATOM 0 HG LEU A 33 3.757 -4.234 -20.561 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.608 -5.999 -19.067 1.00 43.54 H new ATOM 0 HD12 LEU A 33 2.849 -6.130 -19.310 1.00 43.54 H new ATOM 0 HD13 LEU A 33 3.950 -7.237 -20.164 1.00 43.54 H new ATOM 0 HD21 LEU A 33 6.049 -5.091 -20.850 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.448 -6.292 -22.017 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.345 -4.556 -22.394 1.00 13.31 H new