USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=7 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+ -158:sc= -0.0309 (180deg=-0.301) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 12:sc= 0.212! USER MOD Single : A 14 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.032) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 18 CYS SG : rot 91:sc=0.000233 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= -1.73 K(o=-1.7,f=-4.5!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.548 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 4 1.707 0.676 -10.106 1.00 33.14 N ATOM 37 CA LYS A 4 1.264 1.864 -10.824 1.00 53.23 C ATOM 38 C LYS A 4 0.316 1.493 -11.960 1.00 25.51 C ATOM 39 O LYS A 4 0.291 0.348 -12.411 1.00 45.22 O ATOM 40 CB LYS A 4 2.469 2.627 -11.382 1.00 43.13 C ATOM 41 CG LYS A 4 3.384 3.188 -10.307 1.00 3.24 C ATOM 42 CD LYS A 4 2.955 4.581 -9.881 1.00 63.21 C ATOM 43 CE LYS A 4 3.362 4.875 -8.445 1.00 34.12 C ATOM 44 NZ LYS A 4 2.579 4.065 -7.471 1.00 21.42 N1+ ATOM 0 HA LYS A 4 0.729 2.503 -10.121 1.00 53.23 H new ATOM 0 HB2 LYS A 4 3.044 1.961 -12.026 1.00 43.13 H new ATOM 0 HB3 LYS A 4 2.112 3.445 -12.007 1.00 43.13 H new ATOM 0 HG2 LYS A 4 3.380 2.525 -9.442 1.00 3.24 H new ATOM 0 HG3 LYS A 4 4.408 3.220 -10.680 1.00 3.24 H new ATOM 0 HD2 LYS A 4 3.403 5.320 -10.546 1.00 63.21 H new ATOM 0 HD3 LYS A 4 1.874 4.676 -9.981 1.00 63.21 H new ATOM 0 HE2 LYS A 4 4.425 4.668 -8.319 1.00 34.12 H new ATOM 0 HE3 LYS A 4 3.217 5.935 -8.236 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 2.597 4.529 -6.540 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 1.595 3.983 -7.799 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 2.998 3.116 -7.393 1.00 21.42 H new ATOM 58 N GLY A 5 -0.463 2.468 -12.419 1.00 3.21 N ATOM 59 CA GLY A 5 -1.401 2.223 -13.498 1.00 61.54 C ATOM 60 C GLY A 5 -0.926 2.792 -14.820 1.00 65.43 C ATOM 61 O GLY A 5 0.246 3.140 -14.969 1.00 52.03 O ATOM 0 H GLY A 5 -0.461 3.424 -12.062 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.557 1.149 -13.603 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.366 2.661 -13.243 1.00 61.54 H new ATOM 65 N PHE A 6 -1.836 2.888 -15.783 1.00 62.22 N ATOM 66 CA PHE A 6 -1.503 3.416 -17.100 1.00 61.31 C ATOM 67 C PHE A 6 -1.569 4.940 -17.108 1.00 73.20 C ATOM 68 O PHE A 6 -2.550 5.532 -16.659 1.00 75.54 O ATOM 69 CB PHE A 6 -2.454 2.849 -18.157 1.00 31.24 C ATOM 70 CG PHE A 6 -2.242 3.426 -19.527 1.00 54.34 C ATOM 71 CD1 PHE A 6 -1.334 2.852 -20.402 1.00 34.44 C ATOM 72 CD2 PHE A 6 -2.950 4.545 -19.939 1.00 21.12 C ATOM 73 CE1 PHE A 6 -1.137 3.381 -21.665 1.00 53.11 C ATOM 74 CE2 PHE A 6 -2.756 5.078 -21.199 1.00 15.33 C ATOM 75 CZ PHE A 6 -1.849 4.496 -22.063 1.00 32.40 C ATOM 0 H PHE A 6 -2.811 2.607 -15.676 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.484 3.112 -17.337 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.328 1.767 -18.204 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.482 3.037 -17.847 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -0.774 1.982 -20.095 1.00 34.44 H new ATOM 0 HD2 PHE A 6 -3.660 5.005 -19.268 1.00 21.12 H new ATOM 0 HE1 PHE A 6 -0.428 2.923 -22.339 1.00 53.11 H new ATOM 0 HE2 PHE A 6 -3.314 5.950 -21.508 1.00 15.33 H new ATOM 0 HZ PHE A 6 -1.697 4.912 -23.048 1.00 32.40 H new ATOM 85 N GLY A 7 -0.517 5.571 -17.620 1.00 64.33 N ATOM 86 CA GLY A 7 -0.474 7.020 -17.675 1.00 23.01 C ATOM 87 C GLY A 7 0.224 7.626 -16.472 1.00 63.15 C ATOM 88 O GLY A 7 0.169 8.838 -16.259 1.00 11.01 O ATOM 0 H GLY A 7 0.307 5.104 -17.998 1.00 64.33 H new ATOM 0 HA2 GLY A 7 0.040 7.331 -18.584 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.491 7.409 -17.735 1.00 23.01 H new ATOM 92 N LYS A 8 0.880 6.782 -15.684 1.00 63.32 N ATOM 93 CA LYS A 8 1.591 7.239 -14.496 1.00 62.34 C ATOM 94 C LYS A 8 3.093 7.308 -14.753 1.00 2.34 C ATOM 95 O LYS A 8 3.604 6.667 -15.672 1.00 55.00 O ATOM 96 CB LYS A 8 1.307 6.308 -13.316 1.00 70.13 C ATOM 97 CG LYS A 8 -0.150 6.297 -12.887 1.00 33.03 C ATOM 98 CD LYS A 8 -0.447 7.407 -11.892 1.00 71.23 C ATOM 99 CE LYS A 8 -1.053 8.623 -12.578 1.00 4.43 C ATOM 100 NZ LYS A 8 -0.845 9.866 -11.786 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.934 5.777 -15.847 1.00 63.32 H new ATOM 0 HA LYS A 8 1.235 8.241 -14.254 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.606 5.295 -13.584 1.00 70.13 H new ATOM 0 HB3 LYS A 8 1.924 6.609 -12.470 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.789 6.412 -13.763 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.391 5.333 -12.440 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -1.133 7.039 -11.129 1.00 71.23 H new ATOM 0 HD3 LYS A 8 0.472 7.696 -11.382 1.00 71.23 H new ATOM 0 HE2 LYS A 8 -0.608 8.743 -13.566 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -2.121 8.462 -12.727 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -1.272 10.672 -12.286 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -1.292 9.762 -10.853 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 0.174 10.034 -11.665 1.00 40.52 H new ATOM 114 N SER A 9 3.794 8.086 -13.936 1.00 71.51 N ATOM 115 CA SER A 9 5.237 8.240 -14.078 1.00 10.03 C ATOM 116 C SER A 9 5.979 7.261 -13.171 1.00 73.23 C ATOM 117 O SER A 9 5.675 7.146 -11.983 1.00 53.44 O ATOM 118 CB SER A 9 5.654 9.674 -13.747 1.00 64.14 C ATOM 119 OG SER A 9 5.614 9.908 -12.351 1.00 12.22 O ATOM 0 H SER A 9 3.386 8.620 -13.168 1.00 71.51 H new ATOM 0 HA SER A 9 5.500 8.023 -15.113 1.00 10.03 H new ATOM 0 HB2 SER A 9 6.661 9.858 -14.121 1.00 64.14 H new ATOM 0 HB3 SER A 9 4.992 10.375 -14.255 1.00 64.14 H new ATOM 0 HG SER A 9 5.510 9.055 -11.879 1.00 12.22 H new ATOM 125 N CYS A 10 6.952 6.559 -13.741 1.00 12.14 N ATOM 126 CA CYS A 10 7.738 5.590 -12.987 1.00 42.33 C ATOM 127 C CYS A 10 9.162 5.504 -13.529 1.00 22.01 C ATOM 128 O CYS A 10 9.473 6.068 -14.578 1.00 13.30 O ATOM 129 CB CYS A 10 7.075 4.212 -13.041 1.00 33.13 C ATOM 130 SG CYS A 10 7.195 3.392 -14.664 1.00 13.45 S ATOM 0 H CYS A 10 7.215 6.643 -14.723 1.00 12.14 H new ATOM 0 HA CYS A 10 7.783 5.924 -11.950 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.532 3.571 -12.287 1.00 33.13 H new ATOM 0 HB3 CYS A 10 6.023 4.316 -12.775 1.00 33.13 H new ATOM 135 N VAL A 11 10.022 4.792 -12.807 1.00 51.10 N ATOM 136 CA VAL A 11 11.411 4.630 -13.216 1.00 2.34 C ATOM 137 C VAL A 11 11.619 3.309 -13.948 1.00 74.32 C ATOM 138 O VAL A 11 11.166 2.251 -13.511 1.00 54.34 O ATOM 139 CB VAL A 11 12.364 4.689 -12.006 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.808 4.539 -12.455 1.00 1.23 C ATOM 141 CG2 VAL A 11 12.167 5.988 -11.238 1.00 11.40 C ATOM 0 H VAL A 11 9.781 4.319 -11.936 1.00 51.10 H new ATOM 0 HA VAL A 11 11.640 5.455 -13.890 1.00 2.34 H new ATOM 0 HB VAL A 11 12.130 3.859 -11.339 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.465 4.583 -11.587 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.935 3.580 -12.958 1.00 1.23 H new ATOM 0 HG13 VAL A 11 14.061 5.346 -13.143 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.847 6.014 -10.387 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.374 6.834 -11.894 1.00 11.40 H new ATOM 0 HG23 VAL A 11 11.138 6.048 -10.882 1.00 11.40 H new ATOM 151 N PRO A 12 12.321 3.368 -15.088 1.00 12.45 N ATOM 152 CA PRO A 12 12.606 2.185 -15.906 1.00 74.11 C ATOM 153 C PRO A 12 13.595 1.239 -15.232 1.00 14.25 C ATOM 154 O PRO A 12 14.666 1.656 -14.791 1.00 33.30 O ATOM 155 CB PRO A 12 13.213 2.772 -17.182 1.00 41.03 C ATOM 156 CG PRO A 12 13.790 4.080 -16.761 1.00 13.22 C ATOM 157 CD PRO A 12 12.892 4.595 -15.669 1.00 33.30 C ATOM 0 HA PRO A 12 11.712 1.586 -16.080 1.00 74.11 H new ATOM 0 HB2 PRO A 12 13.979 2.116 -17.594 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.457 2.904 -17.956 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.812 3.958 -16.401 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.827 4.778 -17.598 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.449 5.169 -14.928 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.116 5.251 -16.063 1.00 33.30 H new ATOM 165 N GLY A 13 13.229 -0.036 -15.155 1.00 24.02 N ATOM 166 CA GLY A 13 14.096 -1.021 -14.534 1.00 15.11 C ATOM 167 C GLY A 13 13.563 -1.502 -13.199 1.00 54.33 C ATOM 168 O GLY A 13 13.950 -2.566 -12.714 1.00 21.42 O ATOM 0 H GLY A 13 12.347 -0.405 -15.511 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.211 -1.873 -15.204 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.087 -0.590 -14.392 1.00 15.11 H new ATOM 172 N LYS A 14 12.672 -0.718 -12.602 1.00 21.14 N ATOM 173 CA LYS A 14 12.084 -1.069 -11.314 1.00 72.23 C ATOM 174 C LYS A 14 10.753 -1.788 -11.502 1.00 25.33 C ATOM 175 O LYS A 14 10.173 -1.767 -12.588 1.00 41.32 O ATOM 176 CB LYS A 14 11.882 0.188 -10.464 1.00 51.30 C ATOM 177 CG LYS A 14 13.143 0.652 -9.757 1.00 11.21 C ATOM 178 CD LYS A 14 13.124 2.153 -9.512 1.00 71.14 C ATOM 179 CE LYS A 14 13.999 2.534 -8.327 1.00 53.22 C ATOM 180 NZ LYS A 14 15.418 2.133 -8.533 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.341 0.165 -12.990 1.00 21.14 H new ATOM 0 HA LYS A 14 12.770 -1.742 -10.800 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.516 0.993 -11.102 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.109 -0.007 -9.720 1.00 51.30 H new ATOM 0 HG2 LYS A 14 13.242 0.128 -8.806 1.00 11.21 H new ATOM 0 HG3 LYS A 14 14.015 0.391 -10.357 1.00 11.21 H new ATOM 0 HD2 LYS A 14 13.471 2.673 -10.405 1.00 71.14 H new ATOM 0 HD3 LYS A 14 12.100 2.480 -9.330 1.00 71.14 H new ATOM 0 HE2 LYS A 14 13.946 3.611 -8.168 1.00 53.22 H new ATOM 0 HE3 LYS A 14 13.615 2.059 -7.424 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 15.999 2.499 -7.752 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 15.485 1.095 -8.558 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 15.762 2.524 -9.433 1.00 42.43 H new ATOM 194 N ASN A 15 10.272 -2.421 -10.438 1.00 2.13 N ATOM 195 CA ASN A 15 9.007 -3.146 -10.485 1.00 41.14 C ATOM 196 C ASN A 15 7.888 -2.331 -9.843 1.00 31.31 C ATOM 197 O ASN A 15 7.398 -2.673 -8.767 1.00 24.33 O ATOM 198 CB ASN A 15 9.141 -4.495 -9.778 1.00 22.22 C ATOM 199 CG ASN A 15 9.620 -5.592 -10.710 1.00 23.11 C ATOM 200 OD1 ASN A 15 8.936 -5.949 -11.670 1.00 74.41 O ATOM 201 ND2 ASN A 15 10.801 -6.132 -10.431 1.00 43.51 N ATOM 0 H ASN A 15 10.739 -2.447 -9.532 1.00 2.13 H new ATOM 0 HA ASN A 15 8.754 -3.316 -11.531 1.00 41.14 H new ATOM 0 HB2 ASN A 15 9.839 -4.398 -8.946 1.00 22.22 H new ATOM 0 HB3 ASN A 15 8.177 -4.777 -9.354 1.00 22.22 H new ATOM 0 HD21 ASN A 15 11.175 -6.874 -11.023 1.00 43.51 H new ATOM 0 HD22 ASN A 15 11.334 -5.805 -9.625 1.00 43.51 H new ATOM 208 N GLU A 16 7.490 -1.254 -10.510 1.00 31.14 N ATOM 209 CA GLU A 16 6.429 -0.390 -10.003 1.00 33.22 C ATOM 210 C GLU A 16 5.137 -0.599 -10.788 1.00 2.53 C ATOM 211 O GLU A 16 4.064 -0.759 -10.207 1.00 24.31 O ATOM 212 CB GLU A 16 6.854 1.077 -10.080 1.00 54.43 C ATOM 213 CG GLU A 16 8.193 1.359 -9.419 1.00 35.22 C ATOM 214 CD GLU A 16 8.281 2.763 -8.853 1.00 54.12 C ATOM 215 OE1 GLU A 16 7.389 3.583 -9.160 1.00 21.10 O1- ATOM 216 OE2 GLU A 16 9.241 3.042 -8.106 1.00 61.02 O ATOM 0 H GLU A 16 7.885 -0.958 -11.402 1.00 31.14 H new ATOM 0 HA GLU A 16 6.248 -0.653 -8.961 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.905 1.377 -11.127 1.00 54.43 H new ATOM 0 HB3 GLU A 16 6.089 1.693 -9.608 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.358 0.638 -8.618 1.00 35.22 H new ATOM 0 HG3 GLU A 16 8.991 1.214 -10.147 1.00 35.22 H new ATOM 223 N CYS A 17 5.248 -0.594 -12.112 1.00 22.13 N ATOM 224 CA CYS A 17 4.090 -0.782 -12.978 1.00 65.30 C ATOM 225 C CYS A 17 3.315 -2.036 -12.586 1.00 52.41 C ATOM 226 O CYS A 17 3.886 -2.996 -12.069 1.00 25.35 O ATOM 227 CB CYS A 17 4.531 -0.877 -14.440 1.00 73.32 C ATOM 228 SG CYS A 17 4.833 0.735 -15.232 1.00 31.12 S ATOM 0 H CYS A 17 6.129 -0.462 -12.609 1.00 22.13 H new ATOM 0 HA CYS A 17 3.434 0.080 -12.858 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.442 -1.473 -14.496 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.766 -1.410 -15.005 1.00 73.32 H new ATOM 233 N CYS A 18 2.010 -2.020 -12.834 1.00 1.10 N ATOM 234 CA CYS A 18 1.154 -3.154 -12.508 1.00 24.32 C ATOM 235 C CYS A 18 1.377 -4.303 -13.488 1.00 74.24 C ATOM 236 O CYS A 18 2.176 -4.194 -14.418 1.00 50.02 O ATOM 237 CB CYS A 18 -0.316 -2.733 -12.526 1.00 4.33 C ATOM 238 SG CYS A 18 -0.969 -2.240 -10.898 1.00 62.41 S ATOM 0 H CYS A 18 1.521 -1.233 -13.260 1.00 1.10 H new ATOM 0 HA CYS A 18 1.414 -3.497 -11.507 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.436 -1.902 -13.221 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -0.915 -3.559 -12.911 1.00 4.33 H new ATOM 0 HG CYS A 18 -0.814 -0.959 -10.738 1.00 62.41 H new ATOM 243 N SER A 19 0.665 -5.404 -13.272 1.00 52.22 N ATOM 244 CA SER A 19 0.787 -6.575 -14.133 1.00 35.43 C ATOM 245 C SER A 19 0.143 -6.319 -15.492 1.00 3.11 C ATOM 246 O SER A 19 -0.986 -5.837 -15.575 1.00 4.44 O ATOM 247 CB SER A 19 0.139 -7.792 -13.470 1.00 63.32 C ATOM 248 OG SER A 19 -0.433 -8.655 -14.436 1.00 13.21 O ATOM 0 H SER A 19 -0.003 -5.510 -12.508 1.00 52.22 H new ATOM 0 HA SER A 19 1.848 -6.775 -14.285 1.00 35.43 H new ATOM 0 HB2 SER A 19 0.886 -8.334 -12.890 1.00 63.32 H new ATOM 0 HB3 SER A 19 -0.630 -7.463 -12.771 1.00 63.32 H new ATOM 0 HG SER A 19 -0.839 -9.425 -13.987 1.00 13.21 H new ATOM 254 N GLY A 20 0.869 -6.647 -16.556 1.00 63.03 N ATOM 255 CA GLY A 20 0.354 -6.445 -17.897 1.00 1.04 C ATOM 256 C GLY A 20 0.915 -5.198 -18.553 1.00 23.32 C ATOM 257 O GLY A 20 0.875 -5.061 -19.775 1.00 54.53 O ATOM 0 H GLY A 20 1.805 -7.049 -16.513 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.595 -7.314 -18.510 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.733 -6.374 -17.858 1.00 1.04 H new ATOM 261 N TYR A 21 1.436 -4.288 -17.739 1.00 2.43 N ATOM 262 CA TYR A 21 2.003 -3.045 -18.247 1.00 63.12 C ATOM 263 C TYR A 21 3.520 -3.149 -18.377 1.00 34.51 C ATOM 264 O TYR A 21 4.119 -4.150 -17.984 1.00 50.42 O ATOM 265 CB TYR A 21 1.639 -1.880 -17.326 1.00 24.11 C ATOM 266 CG TYR A 21 0.150 -1.636 -17.218 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.591 -1.239 -18.325 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.515 -1.803 -16.009 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.951 -1.015 -18.230 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.875 -1.582 -15.906 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.588 -1.188 -17.019 1.00 31.10 C ATOM 272 OH TYR A 21 -3.943 -0.966 -16.922 1.00 64.51 O ATOM 0 H TYR A 21 1.478 -4.387 -16.725 1.00 2.43 H new ATOM 0 HA TYR A 21 1.584 -2.863 -19.237 1.00 63.12 H new ATOM 0 HB2 TYR A 21 2.040 -2.075 -16.331 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.122 -0.974 -17.692 1.00 24.11 H new ATOM 0 HD1 TYR A 21 -0.095 -1.103 -19.275 1.00 13.52 H new ATOM 0 HD2 TYR A 21 0.041 -2.111 -15.135 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.512 -0.706 -19.099 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.377 -1.717 -14.959 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.237 -1.133 -16.002 1.00 64.51 H new ATOM 282 N ALA A 22 4.134 -2.109 -18.929 1.00 74.33 N ATOM 283 CA ALA A 22 5.580 -2.081 -19.109 1.00 10.41 C ATOM 284 C ALA A 22 6.128 -0.669 -18.933 1.00 43.31 C ATOM 285 O ALA A 22 5.730 0.255 -19.643 1.00 4.42 O ATOM 286 CB ALA A 22 5.952 -2.628 -20.479 1.00 64.02 C ATOM 0 H ALA A 22 3.652 -1.273 -19.260 1.00 74.33 H new ATOM 0 HA ALA A 22 6.029 -2.714 -18.344 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.035 -2.601 -20.600 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.602 -3.657 -20.567 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.485 -2.019 -21.253 1.00 64.02 H new ATOM 292 N CYS A 23 7.044 -0.508 -17.983 1.00 60.50 N ATOM 293 CA CYS A 23 7.646 0.791 -17.714 1.00 72.21 C ATOM 294 C CYS A 23 8.461 1.272 -18.911 1.00 53.41 C ATOM 295 O CYS A 23 9.630 0.920 -19.061 1.00 72.41 O ATOM 296 CB CYS A 23 8.538 0.715 -16.474 1.00 23.42 C ATOM 297 SG CYS A 23 8.590 2.254 -15.499 1.00 21.13 S ATOM 0 H CYS A 23 7.385 -1.262 -17.387 1.00 60.50 H new ATOM 0 HA CYS A 23 6.843 1.505 -17.533 1.00 72.21 H new ATOM 0 HB2 CYS A 23 8.186 -0.095 -15.835 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.551 0.459 -16.784 1.00 23.42 H new ATOM 302 N ASN A 24 7.834 2.079 -19.761 1.00 74.20 N ATOM 303 CA ASN A 24 8.500 2.608 -20.945 1.00 11.20 C ATOM 304 C ASN A 24 9.552 3.644 -20.560 1.00 54.44 C ATOM 305 O ASN A 24 9.224 4.785 -20.233 1.00 54.43 O ATOM 306 CB ASN A 24 7.477 3.233 -21.895 1.00 4.14 C ATOM 307 CG ASN A 24 7.866 3.073 -23.352 1.00 45.30 C ATOM 308 OD1 ASN A 24 8.925 2.529 -23.666 1.00 72.20 O ATOM 309 ND2 ASN A 24 7.011 3.548 -24.249 1.00 52.45 N ATOM 0 H ASN A 24 6.866 2.381 -19.652 1.00 74.20 H new ATOM 0 HA ASN A 24 8.998 1.781 -21.451 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.503 2.772 -21.729 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.372 4.293 -21.664 1.00 4.14 H new ATOM 0 HD21 ASN A 24 7.220 3.470 -25.244 1.00 52.45 H new ATOM 0 HD22 ASN A 24 6.145 3.991 -23.943 1.00 52.45 H new ATOM 316 N SER A 25 10.817 3.239 -20.602 1.00 22.34 N ATOM 317 CA SER A 25 11.917 4.131 -20.255 1.00 71.40 C ATOM 318 C SER A 25 11.937 5.352 -21.170 1.00 32.32 C ATOM 319 O SER A 25 12.511 6.386 -20.831 1.00 53.43 O ATOM 320 CB SER A 25 13.252 3.388 -20.348 1.00 53.44 C ATOM 321 OG SER A 25 14.302 4.155 -19.783 1.00 75.14 O ATOM 0 H SER A 25 11.106 2.299 -20.873 1.00 22.34 H new ATOM 0 HA SER A 25 11.768 4.470 -19.230 1.00 71.40 H new ATOM 0 HB2 SER A 25 13.177 2.432 -19.830 1.00 53.44 H new ATOM 0 HB3 SER A 25 13.478 3.169 -21.392 1.00 53.44 H new ATOM 0 HG SER A 25 15.144 3.659 -19.853 1.00 75.14 H new ATOM 327 N ARG A 26 11.306 5.221 -22.333 1.00 42.44 N ATOM 328 CA ARG A 26 11.252 6.313 -23.299 1.00 31.44 C ATOM 329 C ARG A 26 10.758 7.597 -22.640 1.00 13.21 C ATOM 330 O ARG A 26 11.448 8.616 -22.649 1.00 72.04 O ATOM 331 CB ARG A 26 10.337 5.941 -24.468 1.00 33.04 C ATOM 332 CG ARG A 26 11.045 5.179 -25.576 1.00 25.03 C ATOM 333 CD ARG A 26 10.056 4.424 -26.452 1.00 65.03 C ATOM 334 NE ARG A 26 10.643 4.038 -27.732 1.00 61.15 N ATOM 335 CZ ARG A 26 9.926 3.653 -28.783 1.00 53.50 C ATOM 336 NH1 ARG A 26 8.604 3.603 -28.705 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 10.533 3.318 -29.914 1.00 53.32 N ATOM 0 H ARG A 26 10.826 4.371 -22.629 1.00 42.44 H new ATOM 0 HA ARG A 26 12.261 6.484 -23.676 1.00 31.44 H new ATOM 0 HB2 ARG A 26 9.511 5.337 -24.094 1.00 33.04 H new ATOM 0 HB3 ARG A 26 9.904 6.851 -24.883 1.00 33.04 H new ATOM 0 HG2 ARG A 26 11.618 5.875 -26.189 1.00 25.03 H new ATOM 0 HG3 ARG A 26 11.756 4.477 -25.140 1.00 25.03 H new ATOM 0 HD2 ARG A 26 9.713 3.532 -25.927 1.00 65.03 H new ATOM 0 HD3 ARG A 26 9.179 5.047 -26.628 1.00 65.03 H new ATOM 0 HE ARG A 26 11.658 4.065 -27.825 1.00 61.15 H new ATOM 0 HH11 ARG A 26 8.134 3.860 -27.837 1.00 22.15 H new ATOM 0 HH12 ARG A 26 8.056 3.307 -29.513 1.00 22.15 H new ATOM 0 HH21 ARG A 26 11.550 3.356 -29.977 1.00 53.32 H new ATOM 0 HH22 ARG A 26 9.982 3.023 -30.720 1.00 53.32 H new ATOM 351 N ASP A 27 9.558 7.542 -22.072 1.00 25.21 N ATOM 352 CA ASP A 27 8.972 8.699 -21.408 1.00 72.01 C ATOM 353 C ASP A 27 8.876 8.474 -19.903 1.00 23.25 C ATOM 354 O ASP A 27 8.210 9.226 -19.192 1.00 32.34 O ATOM 355 CB ASP A 27 7.585 8.995 -21.981 1.00 50.12 C ATOM 356 CG ASP A 27 7.272 10.478 -22.005 1.00 42.31 C ATOM 357 OD1 ASP A 27 7.584 11.135 -23.021 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 6.714 10.982 -21.009 1.00 22.53 O ATOM 0 H ASP A 27 8.972 6.707 -22.059 1.00 25.21 H new ATOM 0 HA ASP A 27 9.622 9.556 -21.587 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.521 8.597 -22.994 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.832 8.477 -21.387 1.00 50.12 H new ATOM 363 N LYS A 28 9.546 7.431 -19.422 1.00 42.14 N ATOM 364 CA LYS A 28 9.537 7.104 -18.002 1.00 52.15 C ATOM 365 C LYS A 28 8.111 7.029 -17.470 1.00 40.13 C ATOM 366 O LYS A 28 7.747 7.747 -16.538 1.00 34.23 O ATOM 367 CB LYS A 28 10.334 8.147 -17.213 1.00 72.24 C ATOM 368 CG LYS A 28 11.833 7.909 -17.232 1.00 75.25 C ATOM 369 CD LYS A 28 12.605 9.218 -17.269 1.00 51.14 C ATOM 370 CE LYS A 28 14.105 8.979 -17.335 1.00 0.20 C ATOM 371 NZ LYS A 28 14.542 8.564 -18.698 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.102 6.798 -19.996 1.00 42.14 H new ATOM 0 HA LYS A 28 10.004 6.127 -17.876 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.126 9.136 -17.622 1.00 72.24 H new ATOM 0 HB3 LYS A 28 9.988 8.150 -16.179 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.123 7.339 -16.349 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.096 7.306 -18.101 1.00 75.25 H new ATOM 0 HD2 LYS A 28 12.290 9.803 -18.133 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.368 9.807 -16.383 1.00 51.14 H new ATOM 0 HE2 LYS A 28 14.631 9.889 -17.047 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.382 8.209 -16.615 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 15.571 8.411 -18.701 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 14.060 7.682 -18.964 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 14.301 9.310 -19.382 1.00 44.45 H new ATOM 385 N TRP A 29 7.307 6.155 -18.065 1.00 40.04 N ATOM 386 CA TRP A 29 5.919 5.985 -17.649 1.00 31.55 C ATOM 387 C TRP A 29 5.464 4.543 -17.846 1.00 40.33 C ATOM 388 O TRP A 29 6.272 3.662 -18.145 1.00 14.02 O ATOM 389 CB TRP A 29 5.010 6.932 -18.435 1.00 25.22 C ATOM 390 CG TRP A 29 4.812 6.517 -19.861 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.777 6.124 -20.742 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.569 6.455 -20.569 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.210 5.823 -21.957 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.856 6.017 -21.877 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.241 6.726 -20.227 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.864 5.845 -22.839 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.259 6.556 -21.183 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.574 6.118 -22.476 1.00 52.44 C ATOM 0 H TRP A 29 7.592 5.553 -18.837 1.00 40.04 H new ATOM 0 HA TRP A 29 5.852 6.225 -16.588 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.040 6.986 -17.942 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.435 7.935 -18.412 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.831 6.059 -20.517 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.715 5.506 -22.785 1.00 12.54 H new ATOM 0 HE3 TRP A 29 1.987 7.062 -19.233 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.105 5.508 -23.836 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.230 6.764 -20.929 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.783 5.994 -23.200 1.00 52.44 H new ATOM 409 N CYS A 30 4.167 4.309 -17.678 1.00 72.23 N ATOM 410 CA CYS A 30 3.605 2.974 -17.838 1.00 23.41 C ATOM 411 C CYS A 30 2.795 2.874 -19.127 1.00 52.25 C ATOM 412 O CYS A 30 2.248 3.867 -19.608 1.00 22.34 O ATOM 413 CB CYS A 30 2.720 2.624 -16.639 1.00 43.01 C ATOM 414 SG CYS A 30 3.633 2.400 -15.079 1.00 23.52 S ATOM 0 H CYS A 30 3.486 5.027 -17.431 1.00 72.23 H new ATOM 0 HA CYS A 30 4.430 2.264 -17.893 1.00 23.41 H new ATOM 0 HB2 CYS A 30 1.981 3.414 -16.504 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.172 1.708 -16.861 1.00 43.01 H new ATOM 419 N LYS A 31 2.725 1.670 -19.683 1.00 1.32 N ATOM 420 CA LYS A 31 1.981 1.438 -20.916 1.00 43.32 C ATOM 421 C LYS A 31 1.534 -0.017 -21.018 1.00 52.55 C ATOM 422 O LYS A 31 2.057 -0.887 -20.322 1.00 42.30 O ATOM 423 CB LYS A 31 2.840 1.804 -22.129 1.00 45.32 C ATOM 424 CG LYS A 31 4.251 1.243 -22.067 1.00 1.54 C ATOM 425 CD LYS A 31 4.955 1.354 -23.409 1.00 50.43 C ATOM 426 CE LYS A 31 4.620 0.178 -24.312 1.00 11.43 C ATOM 427 NZ LYS A 31 4.755 0.529 -25.753 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.175 0.839 -19.299 1.00 1.32 H new ATOM 0 HA LYS A 31 1.094 2.071 -20.900 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.352 1.439 -23.033 1.00 45.32 H new ATOM 0 HB3 LYS A 31 2.893 2.890 -22.212 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.823 1.778 -21.310 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.215 0.198 -21.760 1.00 1.54 H new ATOM 0 HD2 LYS A 31 4.664 2.284 -23.898 1.00 50.43 H new ATOM 0 HD3 LYS A 31 6.033 1.399 -23.253 1.00 50.43 H new ATOM 0 HE2 LYS A 31 5.279 -0.658 -24.079 1.00 11.43 H new ATOM 0 HE3 LYS A 31 3.601 -0.154 -24.113 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 4.518 -0.299 -26.336 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 4.108 1.310 -25.982 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 5.734 0.821 -25.949 1.00 64.43 H new ATOM 441 N VAL A 32 0.562 -0.273 -21.888 1.00 33.44 N ATOM 442 CA VAL A 32 0.046 -1.622 -22.082 1.00 33.42 C ATOM 443 C VAL A 32 1.004 -2.462 -22.920 1.00 4.24 C ATOM 444 O VAL A 32 1.347 -2.096 -24.044 1.00 3.11 O ATOM 445 CB VAL A 32 -1.334 -1.603 -22.766 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.910 -3.007 -22.845 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.282 -0.670 -22.025 1.00 2.35 C ATOM 0 H VAL A 32 0.116 0.437 -22.470 1.00 33.44 H new ATOM 0 HA VAL A 32 -0.053 -2.067 -21.092 1.00 33.42 H new ATOM 0 HB VAL A 32 -1.212 -1.229 -23.782 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.885 -2.973 -23.331 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -1.239 -3.644 -23.421 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -2.020 -3.412 -21.839 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.252 -0.668 -22.521 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.401 -1.013 -20.997 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -1.872 0.340 -22.025 1.00 2.35 H new ATOM 457 N LEU A 33 1.431 -3.591 -22.365 1.00 44.22 N ATOM 458 CA LEU A 33 2.350 -4.485 -23.062 1.00 42.51 C ATOM 459 C LEU A 33 1.815 -4.847 -24.443 1.00 75.04 C ATOM 460 O LEU A 33 0.639 -5.176 -24.598 1.00 31.41 O ATOM 461 CB LEU A 33 2.577 -5.756 -22.240 1.00 4.12 C ATOM 462 CG LEU A 33 3.682 -5.685 -21.186 1.00 75.23 C ATOM 463 CD1 LEU A 33 3.451 -6.727 -20.102 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.046 -5.878 -21.831 1.00 13.31 C ATOM 0 H LEU A 33 1.156 -3.909 -21.436 1.00 44.22 H new ATOM 0 HA LEU A 33 3.300 -3.965 -23.186 1.00 42.51 H new ATOM 0 HB2 LEU A 33 1.643 -6.014 -21.741 1.00 4.12 H new ATOM 0 HB3 LEU A 33 2.808 -6.572 -22.925 1.00 4.12 H new ATOM 0 HG LEU A 33 3.657 -4.698 -20.725 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.247 -6.663 -19.360 1.00 43.54 H new ATOM 0 HD12 LEU A 33 2.490 -6.544 -19.621 1.00 43.54 H new ATOM 0 HD13 LEU A 33 3.450 -7.722 -20.548 1.00 43.54 H new ATOM 0 HD21 LEU A 33 5.821 -5.825 -21.066 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.084 -6.852 -22.318 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.212 -5.096 -22.571 1.00 13.31 H new