USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 221 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 Set 1.1: A 26 ASN : amide:sc= 0.207 X(o=0.52,f=0.14) USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0.31 USER MOD Single : A 13 LYS NZ :NH3+ 172:sc= 0.354 (180deg=0.329) USER MOD Single : A 14 GLN :FLIP amide:sc= -1.37! C(o=-3.7!,f=-1.4!) USER MOD Single : A 20 SER OG : rot 127:sc= 0.78 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= 0.137 K(o=0.14,f=-3.1!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 90:sc= -0.359! USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.00976 USER MOD Single : A 31 THR OG1 : rot 180:sc= -2.8! USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0348) USER MOD ----------------------------------------------------------------- ATOM 69 N PRO A 7 6.177 -3.090 1.255 1.00 0.83 N ATOM 70 CA PRO A 7 7.262 -2.193 0.833 1.00 0.65 C ATOM 71 C PRO A 7 7.494 -1.022 1.806 1.00 0.67 C ATOM 72 O PRO A 7 6.628 -0.707 2.623 1.00 0.62 O ATOM 73 CB PRO A 7 6.761 -1.657 -0.520 1.00 0.52 C ATOM 74 CG PRO A 7 5.695 -2.597 -0.994 1.00 0.83 C ATOM 75 CD PRO A 7 5.430 -3.598 0.098 1.00 1.04 C ATOM 0 HA PRO A 7 8.218 -2.715 0.791 1.00 0.65 H new ATOM 0 HB2 PRO A 7 6.365 -0.647 -0.412 1.00 0.52 H new ATOM 0 HB3 PRO A 7 7.577 -1.604 -1.240 1.00 0.52 H new ATOM 0 HG2 PRO A 7 4.785 -2.048 -1.236 1.00 0.83 H new ATOM 0 HG3 PRO A 7 6.013 -3.104 -1.905 1.00 0.83 H new ATOM 0 HD2 PRO A 7 4.365 -3.674 0.316 1.00 1.04 H new ATOM 0 HD3 PRO A 7 5.769 -4.594 -0.186 1.00 1.04 H new ATOM 83 N PRO A 8 8.672 -0.366 1.718 1.00 0.96 N ATOM 84 CA PRO A 8 9.069 0.728 2.624 1.00 1.13 C ATOM 85 C PRO A 8 7.939 1.702 2.980 1.00 1.06 C ATOM 86 O PRO A 8 7.605 2.596 2.202 1.00 1.14 O ATOM 87 CB PRO A 8 10.144 1.447 1.818 1.00 1.39 C ATOM 88 CG PRO A 8 10.797 0.367 1.026 1.00 1.49 C ATOM 89 CD PRO A 8 9.723 -0.643 0.717 1.00 1.24 C ATOM 0 HA PRO A 8 9.388 0.340 3.591 1.00 1.13 H new ATOM 0 HB2 PRO A 8 9.712 2.209 1.170 1.00 1.39 H new ATOM 0 HB3 PRO A 8 10.859 1.950 2.469 1.00 1.39 H new ATOM 0 HG2 PRO A 8 11.230 0.766 0.109 1.00 1.49 H new ATOM 0 HG3 PRO A 8 11.610 -0.091 1.590 1.00 1.49 H new ATOM 0 HD2 PRO A 8 9.347 -0.527 -0.299 1.00 1.24 H new ATOM 0 HD3 PRO A 8 10.098 -1.663 0.804 1.00 1.24 H new ATOM 97 N GLY A 9 7.354 1.499 4.160 1.00 1.07 N ATOM 98 CA GLY A 9 6.331 2.397 4.673 1.00 1.24 C ATOM 99 C GLY A 9 5.055 2.397 3.853 1.00 1.02 C ATOM 100 O GLY A 9 4.318 3.382 3.837 1.00 1.28 O ATOM 0 H GLY A 9 7.575 0.717 4.777 1.00 1.07 H new ATOM 0 HA2 GLY A 9 6.094 2.115 5.699 1.00 1.24 H new ATOM 0 HA3 GLY A 9 6.732 3.410 4.705 1.00 1.24 H new ATOM 104 N TRP A 10 4.795 1.295 3.183 1.00 0.68 N ATOM 105 CA TRP A 10 3.652 1.153 2.324 1.00 0.51 C ATOM 106 C TRP A 10 2.543 0.445 3.096 1.00 0.49 C ATOM 107 O TRP A 10 2.682 -0.710 3.477 1.00 0.68 O ATOM 108 CB TRP A 10 4.169 0.377 1.124 1.00 0.39 C ATOM 109 CG TRP A 10 3.196 -0.074 0.101 1.00 0.96 C ATOM 110 CD1 TRP A 10 2.781 -1.341 -0.083 1.00 1.71 C ATOM 111 CD2 TRP A 10 2.583 0.711 -0.916 1.00 1.00 C ATOM 112 NE1 TRP A 10 1.953 -1.412 -1.179 1.00 2.22 N ATOM 113 CE2 TRP A 10 1.810 -0.152 -1.696 1.00 1.77 C ATOM 114 CE3 TRP A 10 2.608 2.056 -1.239 1.00 0.67 C ATOM 115 CZ2 TRP A 10 1.084 0.302 -2.794 1.00 2.02 C ATOM 116 CZ3 TRP A 10 1.882 2.508 -2.316 1.00 0.89 C ATOM 117 CH2 TRP A 10 1.128 1.630 -3.081 1.00 1.50 C ATOM 0 H TRP A 10 5.384 0.463 3.224 1.00 0.68 H new ATOM 0 HA TRP A 10 3.214 2.092 1.987 1.00 0.51 H new ATOM 0 HB2 TRP A 10 4.913 0.997 0.624 1.00 0.39 H new ATOM 0 HB3 TRP A 10 4.689 -0.505 1.498 1.00 0.39 H new ATOM 0 HD1 TRP A 10 3.058 -2.179 0.539 1.00 1.71 H new ATOM 0 HE1 TRP A 10 1.519 -2.260 -1.545 1.00 2.22 H new ATOM 0 HE3 TRP A 10 3.193 2.746 -0.650 1.00 0.67 H new ATOM 0 HZ2 TRP A 10 0.504 -0.380 -3.399 1.00 2.02 H new ATOM 0 HZ3 TRP A 10 1.899 3.558 -2.569 1.00 0.89 H new ATOM 0 HH2 TRP A 10 0.565 2.009 -3.921 1.00 1.50 H new ATOM 128 N GLU A 11 1.466 1.158 3.368 1.00 0.47 N ATOM 129 CA GLU A 11 0.475 0.687 4.324 1.00 0.55 C ATOM 130 C GLU A 11 -0.726 0.048 3.618 1.00 0.39 C ATOM 131 O GLU A 11 -1.511 0.738 2.974 1.00 0.49 O ATOM 132 CB GLU A 11 0.016 1.867 5.173 1.00 0.80 C ATOM 133 CG GLU A 11 -0.481 1.485 6.551 1.00 1.03 C ATOM 134 CD GLU A 11 0.619 1.015 7.483 1.00 1.15 C ATOM 135 OE1 GLU A 11 1.527 1.817 7.792 1.00 1.30 O ATOM 136 OE2 GLU A 11 0.585 -0.161 7.897 1.00 1.59 O ATOM 0 H GLU A 11 1.253 2.061 2.944 1.00 0.47 H new ATOM 0 HA GLU A 11 0.929 -0.078 4.954 1.00 0.55 H new ATOM 0 HB2 GLU A 11 0.844 2.567 5.279 1.00 0.80 H new ATOM 0 HB3 GLU A 11 -0.780 2.392 4.645 1.00 0.80 H new ATOM 0 HG2 GLU A 11 -0.983 2.343 6.998 1.00 1.03 H new ATOM 0 HG3 GLU A 11 -1.226 0.695 6.454 1.00 1.03 H new ATOM 143 N GLU A 12 -0.870 -1.267 3.761 1.00 0.37 N ATOM 144 CA GLU A 12 -1.966 -2.005 3.123 1.00 0.36 C ATOM 145 C GLU A 12 -3.116 -2.263 4.102 1.00 0.37 C ATOM 146 O GLU A 12 -2.969 -3.028 5.059 1.00 0.44 O ATOM 147 CB GLU A 12 -1.467 -3.347 2.572 1.00 0.43 C ATOM 148 CG GLU A 12 -2.589 -4.246 2.066 1.00 0.65 C ATOM 149 CD GLU A 12 -2.128 -5.648 1.718 1.00 0.64 C ATOM 150 OE1 GLU A 12 -1.457 -6.281 2.559 1.00 0.94 O ATOM 151 OE2 GLU A 12 -2.454 -6.130 0.610 1.00 1.04 O ATOM 0 H GLU A 12 -0.241 -1.849 4.314 1.00 0.37 H new ATOM 0 HA GLU A 12 -2.334 -1.386 2.305 1.00 0.36 H new ATOM 0 HB2 GLU A 12 -0.766 -3.160 1.759 1.00 0.43 H new ATOM 0 HB3 GLU A 12 -0.916 -3.870 3.353 1.00 0.43 H new ATOM 0 HG2 GLU A 12 -3.367 -4.306 2.827 1.00 0.65 H new ATOM 0 HG3 GLU A 12 -3.040 -3.790 1.184 1.00 0.65 H new ATOM 158 N LYS A 13 -4.259 -1.633 3.851 1.00 0.35 N ATOM 159 CA LYS A 13 -5.446 -1.813 4.684 1.00 0.39 C ATOM 160 C LYS A 13 -6.635 -2.174 3.796 1.00 0.37 C ATOM 161 O LYS A 13 -6.704 -1.745 2.647 1.00 0.46 O ATOM 162 CB LYS A 13 -5.742 -0.541 5.489 1.00 0.46 C ATOM 163 CG LYS A 13 -4.522 -0.003 6.224 1.00 0.62 C ATOM 164 CD LYS A 13 -3.930 -1.044 7.167 1.00 0.79 C ATOM 165 CE LYS A 13 -2.488 -0.714 7.518 1.00 1.00 C ATOM 166 NZ LYS A 13 -1.870 -1.717 8.431 1.00 1.62 N ATOM 0 H LYS A 13 -4.390 -0.988 3.072 1.00 0.35 H new ATOM 0 HA LYS A 13 -5.266 -2.622 5.392 1.00 0.39 H new ATOM 0 HB2 LYS A 13 -6.122 0.228 4.816 1.00 0.46 H new ATOM 0 HB3 LYS A 13 -6.531 -0.750 6.211 1.00 0.46 H new ATOM 0 HG2 LYS A 13 -3.767 0.304 5.500 1.00 0.62 H new ATOM 0 HG3 LYS A 13 -4.801 0.885 6.791 1.00 0.62 H new ATOM 0 HD2 LYS A 13 -4.526 -1.093 8.078 1.00 0.79 H new ATOM 0 HD3 LYS A 13 -3.977 -2.028 6.701 1.00 0.79 H new ATOM 0 HE2 LYS A 13 -1.901 -0.654 6.602 1.00 1.00 H new ATOM 0 HE3 LYS A 13 -2.449 0.269 7.987 1.00 1.00 H new ATOM 0 HZ1 LYS A 13 -0.854 -1.518 8.528 1.00 1.62 H new ATOM 0 HZ2 LYS A 13 -2.324 -1.663 9.365 1.00 1.62 H new ATOM 0 HZ3 LYS A 13 -2.000 -2.671 8.038 1.00 1.62 H new ATOM 180 N GLN A 14 -7.557 -2.970 4.314 1.00 0.35 N ATOM 181 CA GLN A 14 -8.668 -3.470 3.509 1.00 0.38 C ATOM 182 C GLN A 14 -9.948 -2.666 3.742 1.00 0.45 C ATOM 183 O GLN A 14 -10.074 -1.964 4.746 1.00 0.61 O ATOM 184 CB GLN A 14 -8.910 -4.962 3.790 1.00 0.43 C ATOM 185 CG GLN A 14 -9.488 -5.276 5.170 1.00 0.96 C ATOM 186 CD GLN A 14 -8.537 -5.003 6.329 1.00 1.01 C ATOM 187 OE1 GLN A 14 -7.240 -5.139 6.091 1.00 1.55 O flip ATOM 188 NE2 GLN A 14 -8.966 -4.675 7.433 1.00 0.96 N flip ATOM 0 H GLN A 14 -7.561 -3.285 5.284 1.00 0.35 H new ATOM 0 HA GLN A 14 -8.392 -3.349 2.461 1.00 0.38 H new ATOM 0 HB2 GLN A 14 -9.588 -5.353 3.032 1.00 0.43 H new ATOM 0 HB3 GLN A 14 -7.966 -5.495 3.679 1.00 0.43 H new ATOM 0 HG2 GLN A 14 -10.394 -4.687 5.313 1.00 0.96 H new ATOM 0 HG3 GLN A 14 -9.782 -6.325 5.197 1.00 0.96 H new ATOM 0 HE21 GLN A 14 -9.971 -4.579 7.582 1.00 0.96 H new ATOM 0 HE22 GLN A 14 -8.318 -4.498 8.200 1.00 0.96 H new ATOM 197 N ASP A 15 -10.882 -2.763 2.797 1.00 0.63 N ATOM 198 CA ASP A 15 -12.152 -2.044 2.879 1.00 0.69 C ATOM 199 C ASP A 15 -13.285 -2.988 3.288 1.00 1.52 C ATOM 200 O ASP A 15 -13.042 -4.134 3.666 1.00 2.16 O ATOM 201 CB ASP A 15 -12.479 -1.387 1.527 1.00 0.85 C ATOM 202 CG ASP A 15 -13.215 -2.310 0.569 1.00 1.82 C ATOM 203 OD1 ASP A 15 -12.702 -3.419 0.304 1.00 2.58 O ATOM 204 OD2 ASP A 15 -14.291 -1.938 0.074 1.00 2.34 O ATOM 0 H ASP A 15 -10.781 -3.337 1.960 1.00 0.63 H new ATOM 0 HA ASP A 15 -12.056 -1.268 3.639 1.00 0.69 H new ATOM 0 HB2 ASP A 15 -13.085 -0.498 1.701 1.00 0.85 H new ATOM 0 HB3 ASP A 15 -11.552 -1.055 1.059 1.00 0.85 H new ATOM 209 N ASP A 16 -14.521 -2.498 3.192 1.00 1.82 N ATOM 210 CA ASP A 16 -15.708 -3.266 3.574 1.00 2.49 C ATOM 211 C ASP A 16 -15.845 -4.539 2.744 1.00 2.10 C ATOM 212 O ASP A 16 -16.310 -5.567 3.236 1.00 2.64 O ATOM 213 CB ASP A 16 -16.976 -2.427 3.367 1.00 3.13 C ATOM 214 CG ASP A 16 -16.857 -1.021 3.906 1.00 3.66 C ATOM 215 OD1 ASP A 16 -16.427 -0.129 3.142 1.00 4.07 O ATOM 216 OD2 ASP A 16 -17.199 -0.799 5.084 1.00 4.05 O ATOM 0 H ASP A 16 -14.728 -1.560 2.848 1.00 1.82 H new ATOM 0 HA ASP A 16 -15.590 -3.531 4.625 1.00 2.49 H new ATOM 0 HB2 ASP A 16 -17.204 -2.382 2.302 1.00 3.13 H new ATOM 0 HB3 ASP A 16 -17.816 -2.925 3.852 1.00 3.13 H new ATOM 221 N ARG A 17 -15.436 -4.468 1.487 1.00 1.36 N ATOM 222 CA ARG A 17 -15.672 -5.544 0.537 1.00 1.21 C ATOM 223 C ARG A 17 -14.482 -6.495 0.475 1.00 1.22 C ATOM 224 O ARG A 17 -14.472 -7.451 -0.304 1.00 1.90 O ATOM 225 CB ARG A 17 -15.964 -4.948 -0.839 1.00 1.13 C ATOM 226 CG ARG A 17 -16.928 -3.778 -0.762 1.00 1.48 C ATOM 227 CD ARG A 17 -17.152 -3.115 -2.105 1.00 2.03 C ATOM 228 NE ARG A 17 -17.671 -1.758 -1.930 1.00 2.32 N ATOM 229 CZ ARG A 17 -18.686 -1.235 -2.618 1.00 2.86 C ATOM 230 NH1 ARG A 17 -19.363 -1.975 -3.489 1.00 3.27 N ATOM 231 NH2 ARG A 17 -19.047 0.025 -2.410 1.00 3.41 N ATOM 0 H ARG A 17 -14.935 -3.669 1.098 1.00 1.36 H new ATOM 0 HA ARG A 17 -16.534 -6.124 0.867 1.00 1.21 H new ATOM 0 HB2 ARG A 17 -15.031 -4.619 -1.296 1.00 1.13 H new ATOM 0 HB3 ARG A 17 -16.382 -5.719 -1.486 1.00 1.13 H new ATOM 0 HG2 ARG A 17 -17.884 -4.125 -0.369 1.00 1.48 H new ATOM 0 HG3 ARG A 17 -16.543 -3.041 -0.057 1.00 1.48 H new ATOM 0 HD2 ARG A 17 -16.215 -3.083 -2.661 1.00 2.03 H new ATOM 0 HD3 ARG A 17 -17.853 -3.705 -2.695 1.00 2.03 H new ATOM 0 HE ARG A 17 -17.223 -1.168 -1.229 1.00 2.32 H new ATOM 0 HH11 ARG A 17 -19.108 -2.952 -3.636 1.00 3.27 H new ATOM 0 HH12 ARG A 17 -20.138 -1.567 -4.011 1.00 3.27 H new ATOM 0 HH21 ARG A 17 -18.548 0.592 -1.724 1.00 3.41 H new ATOM 0 HH22 ARG A 17 -19.823 0.426 -2.936 1.00 3.41 H new ATOM 245 N GLY A 18 -13.476 -6.228 1.293 1.00 0.78 N ATOM 246 CA GLY A 18 -12.346 -7.127 1.386 1.00 0.86 C ATOM 247 C GLY A 18 -11.245 -6.810 0.394 1.00 0.69 C ATOM 248 O GLY A 18 -10.421 -7.671 0.085 1.00 0.97 O ATOM 0 H GLY A 18 -13.422 -5.405 1.894 1.00 0.78 H new ATOM 0 HA2 GLY A 18 -11.939 -7.084 2.396 1.00 0.86 H new ATOM 0 HA3 GLY A 18 -12.689 -8.149 1.223 1.00 0.86 H new ATOM 252 N ARG A 19 -11.232 -5.587 -0.113 1.00 0.47 N ATOM 253 CA ARG A 19 -10.170 -5.139 -0.999 1.00 0.51 C ATOM 254 C ARG A 19 -9.068 -4.489 -0.184 1.00 0.37 C ATOM 255 O ARG A 19 -9.311 -3.506 0.516 1.00 0.38 O ATOM 256 CB ARG A 19 -10.699 -4.128 -2.022 1.00 0.77 C ATOM 257 CG ARG A 19 -11.704 -4.692 -3.006 1.00 1.08 C ATOM 258 CD ARG A 19 -11.230 -6.014 -3.566 1.00 1.48 C ATOM 259 NE ARG A 19 -12.158 -6.575 -4.548 1.00 2.10 N ATOM 260 CZ ARG A 19 -11.895 -7.658 -5.278 1.00 3.01 C ATOM 261 NH1 ARG A 19 -10.785 -8.351 -5.061 1.00 3.51 N ATOM 262 NH2 ARG A 19 -12.748 -8.062 -6.210 1.00 3.82 N ATOM 0 H ARG A 19 -11.948 -4.885 0.075 1.00 0.47 H new ATOM 0 HA ARG A 19 -9.781 -6.007 -1.532 1.00 0.51 H new ATOM 0 HB2 ARG A 19 -11.161 -3.298 -1.487 1.00 0.77 H new ATOM 0 HB3 ARG A 19 -9.856 -3.719 -2.579 1.00 0.77 H new ATOM 0 HG2 ARG A 19 -12.666 -4.826 -2.512 1.00 1.08 H new ATOM 0 HG3 ARG A 19 -11.859 -3.983 -3.819 1.00 1.08 H new ATOM 0 HD2 ARG A 19 -10.254 -5.878 -4.031 1.00 1.48 H new ATOM 0 HD3 ARG A 19 -11.098 -6.724 -2.749 1.00 1.48 H new ATOM 0 HE ARG A 19 -13.057 -6.111 -4.681 1.00 2.10 H new ATOM 0 HH11 ARG A 19 -10.133 -8.055 -4.335 1.00 3.51 H new ATOM 0 HH12 ARG A 19 -10.584 -9.180 -5.620 1.00 3.51 H new ATOM 0 HH21 ARG A 19 -13.611 -7.543 -6.371 1.00 3.82 H new ATOM 0 HH22 ARG A 19 -12.541 -8.892 -6.766 1.00 3.82 H new ATOM 276 N SER A 20 -7.867 -5.035 -0.250 1.00 0.43 N ATOM 277 CA SER A 20 -6.760 -4.461 0.482 1.00 0.44 C ATOM 278 C SER A 20 -6.003 -3.469 -0.395 1.00 0.45 C ATOM 279 O SER A 20 -5.353 -3.844 -1.375 1.00 0.55 O ATOM 280 CB SER A 20 -5.833 -5.558 1.013 1.00 0.57 C ATOM 281 OG SER A 20 -5.255 -6.317 -0.036 1.00 1.46 O ATOM 0 H SER A 20 -7.638 -5.865 -0.797 1.00 0.43 H new ATOM 0 HA SER A 20 -7.154 -3.919 1.342 1.00 0.44 H new ATOM 0 HB2 SER A 20 -5.042 -5.106 1.612 1.00 0.57 H new ATOM 0 HB3 SER A 20 -6.394 -6.220 1.673 1.00 0.57 H new ATOM 0 HG SER A 20 -4.281 -6.331 0.069 1.00 1.46 H new ATOM 287 N TYR A 21 -6.131 -2.198 -0.056 1.00 0.44 N ATOM 288 CA TYR A 21 -5.463 -1.141 -0.791 1.00 0.45 C ATOM 289 C TYR A 21 -4.348 -0.549 0.049 1.00 0.43 C ATOM 290 O TYR A 21 -4.204 -0.889 1.218 1.00 0.64 O ATOM 291 CB TYR A 21 -6.453 -0.056 -1.214 1.00 0.49 C ATOM 292 CG TYR A 21 -7.271 0.548 -0.085 1.00 0.53 C ATOM 293 CD1 TYR A 21 -8.378 -0.118 0.437 1.00 0.58 C ATOM 294 CD2 TYR A 21 -6.941 1.789 0.451 1.00 0.74 C ATOM 295 CE1 TYR A 21 -9.126 0.438 1.458 1.00 0.74 C ATOM 296 CE2 TYR A 21 -7.685 2.345 1.472 1.00 0.92 C ATOM 297 CZ TYR A 21 -8.773 1.667 1.972 1.00 0.91 C ATOM 298 OH TYR A 21 -9.519 2.230 2.980 1.00 1.13 O ATOM 0 H TYR A 21 -6.695 -1.873 0.729 1.00 0.44 H new ATOM 0 HA TYR A 21 -5.033 -1.570 -1.696 1.00 0.45 H new ATOM 0 HB2 TYR A 21 -5.902 0.743 -1.710 1.00 0.49 H new ATOM 0 HB3 TYR A 21 -7.136 -0.477 -1.951 1.00 0.49 H new ATOM 0 HD1 TYR A 21 -8.656 -1.082 0.038 1.00 0.58 H new ATOM 0 HD2 TYR A 21 -6.089 2.326 0.062 1.00 0.74 H new ATOM 0 HE1 TYR A 21 -9.983 -0.088 1.851 1.00 0.74 H new ATOM 0 HE2 TYR A 21 -7.414 3.309 1.877 1.00 0.92 H new ATOM 0 HH TYR A 21 -9.133 3.096 3.228 1.00 1.13 H new ATOM 308 N TYR A 22 -3.560 0.337 -0.528 1.00 0.30 N ATOM 309 CA TYR A 22 -2.370 0.800 0.157 1.00 0.30 C ATOM 310 C TYR A 22 -2.208 2.313 0.077 1.00 0.35 C ATOM 311 O TYR A 22 -2.517 2.948 -0.935 1.00 0.48 O ATOM 312 CB TYR A 22 -1.122 0.089 -0.389 1.00 0.43 C ATOM 313 CG TYR A 22 -1.439 -1.122 -1.259 1.00 0.38 C ATOM 314 CD1 TYR A 22 -1.794 -0.979 -2.601 1.00 0.42 C ATOM 315 CD2 TYR A 22 -1.387 -2.408 -0.735 1.00 0.49 C ATOM 316 CE1 TYR A 22 -2.082 -2.080 -3.386 1.00 0.51 C ATOM 317 CE2 TYR A 22 -1.673 -3.511 -1.514 1.00 0.59 C ATOM 318 CZ TYR A 22 -2.022 -3.343 -2.838 1.00 0.57 C ATOM 319 OH TYR A 22 -2.312 -4.446 -3.617 1.00 0.73 O ATOM 0 H TYR A 22 -3.717 0.744 -1.450 1.00 0.30 H new ATOM 0 HA TYR A 22 -2.486 0.548 1.211 1.00 0.30 H new ATOM 0 HB2 TYR A 22 -0.535 0.800 -0.971 1.00 0.43 H new ATOM 0 HB3 TYR A 22 -0.500 -0.229 0.448 1.00 0.43 H new ATOM 0 HD1 TYR A 22 -1.845 0.009 -3.034 1.00 0.42 H new ATOM 0 HD2 TYR A 22 -1.118 -2.547 0.302 1.00 0.49 H new ATOM 0 HE1 TYR A 22 -2.353 -1.951 -4.424 1.00 0.51 H new ATOM 0 HE2 TYR A 22 -1.624 -4.502 -1.088 1.00 0.59 H new ATOM 0 HH TYR A 22 -2.222 -5.260 -3.078 1.00 0.73 H new ATOM 329 N VAL A 23 -1.762 2.872 1.188 1.00 0.42 N ATOM 330 CA VAL A 23 -1.419 4.275 1.291 1.00 0.57 C ATOM 331 C VAL A 23 -0.032 4.358 1.918 1.00 0.31 C ATOM 332 O VAL A 23 0.157 3.959 3.066 1.00 0.54 O ATOM 333 CB VAL A 23 -2.447 5.041 2.161 1.00 1.01 C ATOM 334 CG1 VAL A 23 -2.204 6.536 2.119 1.00 1.96 C ATOM 335 CG2 VAL A 23 -3.872 4.702 1.744 1.00 2.01 C ATOM 0 H VAL A 23 -1.627 2.354 2.056 1.00 0.42 H new ATOM 0 HA VAL A 23 -1.429 4.735 0.303 1.00 0.57 H new ATOM 0 HB VAL A 23 -2.313 4.718 3.194 1.00 1.01 H new ATOM 0 HG11 VAL A 23 -2.943 7.042 2.740 1.00 1.96 H new ATOM 0 HG12 VAL A 23 -1.204 6.753 2.495 1.00 1.96 H new ATOM 0 HG13 VAL A 23 -2.290 6.890 1.092 1.00 1.96 H new ATOM 0 HG21 VAL A 23 -4.575 5.252 2.370 1.00 2.01 H new ATOM 0 HG22 VAL A 23 -4.021 4.979 0.700 1.00 2.01 H new ATOM 0 HG23 VAL A 23 -4.041 3.632 1.863 1.00 2.01 H new ATOM 345 N ASP A 24 0.946 4.822 1.162 1.00 0.31 N ATOM 346 CA ASP A 24 2.335 4.779 1.621 1.00 0.46 C ATOM 347 C ASP A 24 2.729 6.054 2.364 1.00 0.37 C ATOM 348 O ASP A 24 2.245 7.141 2.064 1.00 0.37 O ATOM 349 CB ASP A 24 3.288 4.506 0.451 1.00 0.89 C ATOM 350 CG ASP A 24 4.483 5.433 0.422 1.00 1.10 C ATOM 351 OD1 ASP A 24 4.382 6.534 -0.160 1.00 1.28 O ATOM 352 OD2 ASP A 24 5.523 5.065 0.992 1.00 1.38 O ATOM 0 H ASP A 24 0.814 5.230 0.237 1.00 0.31 H new ATOM 0 HA ASP A 24 2.419 3.955 2.330 1.00 0.46 H new ATOM 0 HB2 ASP A 24 3.638 3.475 0.510 1.00 0.89 H new ATOM 0 HB3 ASP A 24 2.739 4.603 -0.486 1.00 0.89 H new ATOM 357 N HIS A 25 3.591 5.890 3.358 1.00 0.46 N ATOM 358 CA HIS A 25 4.016 6.991 4.215 1.00 0.47 C ATOM 359 C HIS A 25 5.166 7.798 3.596 1.00 0.43 C ATOM 360 O HIS A 25 5.366 8.965 3.942 1.00 0.41 O ATOM 361 CB HIS A 25 4.431 6.448 5.588 1.00 0.69 C ATOM 362 CG HIS A 25 3.321 5.776 6.345 1.00 0.70 C ATOM 363 ND1 HIS A 25 2.647 6.371 7.388 1.00 1.05 N ATOM 364 CD2 HIS A 25 2.783 4.539 6.214 1.00 0.61 C ATOM 365 CE1 HIS A 25 1.751 5.526 7.868 1.00 1.04 C ATOM 366 NE2 HIS A 25 1.811 4.406 7.174 1.00 0.72 N ATOM 0 H HIS A 25 4.015 4.993 3.594 1.00 0.46 H new ATOM 0 HA HIS A 25 3.170 7.669 4.326 1.00 0.47 H new ATOM 0 HB2 HIS A 25 5.247 5.737 5.454 1.00 0.69 H new ATOM 0 HB3 HIS A 25 4.820 7.270 6.189 1.00 0.69 H new ATOM 0 HD2 HIS A 25 3.067 3.793 5.486 1.00 0.61 H new ATOM 0 HE1 HIS A 25 1.081 5.721 8.692 1.00 1.04 H new ATOM 0 HE2 HIS A 25 1.232 3.580 7.325 1.00 0.72 H new ATOM 375 N ASN A 26 5.916 7.180 2.680 1.00 0.59 N ATOM 376 CA ASN A 26 7.111 7.810 2.114 1.00 0.71 C ATOM 377 C ASN A 26 6.737 8.999 1.245 1.00 0.61 C ATOM 378 O ASN A 26 7.184 10.123 1.476 1.00 0.59 O ATOM 379 CB ASN A 26 7.910 6.806 1.269 1.00 0.96 C ATOM 380 CG ASN A 26 9.197 7.392 0.717 1.00 1.31 C ATOM 381 OD1 ASN A 26 10.252 7.319 1.352 1.00 1.52 O ATOM 382 ND2 ASN A 26 9.127 7.971 -0.472 1.00 1.50 N ATOM 0 H ASN A 26 5.718 6.248 2.316 1.00 0.59 H new ATOM 0 HA ASN A 26 7.725 8.151 2.947 1.00 0.71 H new ATOM 0 HB2 ASN A 26 8.146 5.933 1.878 1.00 0.96 H new ATOM 0 HB3 ASN A 26 7.290 6.460 0.442 1.00 0.96 H new ATOM 0 HD21 ASN A 26 9.964 8.376 -0.892 1.00 1.50 H new ATOM 0 HD22 ASN A 26 8.236 8.012 -0.967 1.00 1.50 H new ATOM 389 N SER A 27 5.887 8.751 0.267 1.00 0.67 N ATOM 390 CA SER A 27 5.479 9.783 -0.663 1.00 0.77 C ATOM 391 C SER A 27 4.065 10.238 -0.352 1.00 0.72 C ATOM 392 O SER A 27 3.494 11.057 -1.077 1.00 0.95 O ATOM 393 CB SER A 27 5.580 9.260 -2.095 1.00 1.09 C ATOM 394 OG SER A 27 6.888 8.778 -2.363 1.00 1.92 O ATOM 0 H SER A 27 5.464 7.838 0.097 1.00 0.67 H new ATOM 0 HA SER A 27 6.143 10.642 -0.561 1.00 0.77 H new ATOM 0 HB2 SER A 27 4.854 8.461 -2.247 1.00 1.09 H new ATOM 0 HB3 SER A 27 5.330 10.056 -2.796 1.00 1.09 H new ATOM 0 HG SER A 27 6.932 8.446 -3.284 1.00 1.92 H new ATOM 400 N LYS A 28 3.525 9.725 0.760 1.00 0.52 N ATOM 401 CA LYS A 28 2.126 9.945 1.116 1.00 0.64 C ATOM 402 C LYS A 28 1.265 9.437 -0.022 1.00 0.98 C ATOM 403 O LYS A 28 0.232 10.018 -0.363 1.00 1.21 O ATOM 404 CB LYS A 28 1.836 11.424 1.424 1.00 0.82 C ATOM 405 CG LYS A 28 2.456 11.916 2.727 1.00 0.75 C ATOM 406 CD LYS A 28 3.964 12.091 2.614 1.00 1.46 C ATOM 407 CE LYS A 28 4.600 12.303 3.973 1.00 1.85 C ATOM 408 NZ LYS A 28 6.037 12.636 3.859 1.00 2.58 N ATOM 0 H LYS A 28 4.041 9.153 1.428 1.00 0.52 H new ATOM 0 HA LYS A 28 1.895 9.398 2.030 1.00 0.64 H new ATOM 0 HB2 LYS A 28 2.208 12.036 0.602 1.00 0.82 H new ATOM 0 HB3 LYS A 28 0.757 11.571 1.468 1.00 0.82 H new ATOM 0 HG2 LYS A 28 2.001 12.866 3.008 1.00 0.75 H new ATOM 0 HG3 LYS A 28 2.233 11.207 3.524 1.00 0.75 H new ATOM 0 HD2 LYS A 28 4.399 11.211 2.140 1.00 1.46 H new ATOM 0 HD3 LYS A 28 4.186 12.942 1.970 1.00 1.46 H new ATOM 0 HE2 LYS A 28 4.081 13.106 4.496 1.00 1.85 H new ATOM 0 HE3 LYS A 28 4.482 11.402 4.575 1.00 1.85 H new ATOM 0 HZ1 LYS A 28 6.438 12.774 4.809 1.00 2.58 H new ATOM 0 HZ2 LYS A 28 6.537 11.859 3.382 1.00 2.58 H new ATOM 0 HZ3 LYS A 28 6.148 13.510 3.306 1.00 2.58 H new ATOM 422 N THR A 29 1.717 8.323 -0.583 1.00 1.20 N ATOM 423 CA THR A 29 1.123 7.752 -1.766 1.00 1.66 C ATOM 424 C THR A 29 -0.300 7.287 -1.514 1.00 1.20 C ATOM 425 O THR A 29 -0.641 6.797 -0.439 1.00 0.65 O ATOM 426 CB THR A 29 1.959 6.573 -2.284 1.00 2.17 C ATOM 427 OG1 THR A 29 3.319 6.983 -2.482 1.00 3.10 O ATOM 428 CG2 THR A 29 1.400 6.050 -3.590 1.00 1.68 C ATOM 0 H THR A 29 2.511 7.794 -0.222 1.00 1.20 H new ATOM 0 HA THR A 29 1.101 8.539 -2.520 1.00 1.66 H new ATOM 0 HB THR A 29 1.920 5.778 -1.539 1.00 2.17 H new ATOM 0 HG1 THR A 29 3.827 6.841 -1.656 1.00 3.10 H new ATOM 0 HG21 THR A 29 2.008 5.215 -3.938 1.00 1.68 H new ATOM 0 HG22 THR A 29 0.375 5.713 -3.438 1.00 1.68 H new ATOM 0 HG23 THR A 29 1.414 6.845 -4.336 1.00 1.68 H new ATOM 436 N THR A 30 -1.101 7.440 -2.536 1.00 1.67 N ATOM 437 CA THR A 30 -2.495 7.088 -2.530 1.00 1.54 C ATOM 438 C THR A 30 -2.692 5.603 -2.851 1.00 1.27 C ATOM 439 O THR A 30 -1.742 4.891 -3.181 1.00 2.23 O ATOM 440 CB THR A 30 -3.261 7.959 -3.538 1.00 2.60 C ATOM 441 OG1 THR A 30 -2.534 9.173 -3.763 1.00 3.45 O ATOM 442 CG2 THR A 30 -4.644 8.299 -3.014 1.00 2.87 C ATOM 0 H THR A 30 -0.788 7.827 -3.426 1.00 1.67 H new ATOM 0 HA THR A 30 -2.889 7.269 -1.530 1.00 1.54 H new ATOM 0 HB THR A 30 -3.365 7.402 -4.469 1.00 2.60 H new ATOM 0 HG1 THR A 30 -3.019 9.730 -4.407 1.00 3.45 H new ATOM 0 HG21 THR A 30 -5.168 8.916 -3.744 1.00 2.87 H new ATOM 0 HG22 THR A 30 -5.205 7.380 -2.846 1.00 2.87 H new ATOM 0 HG23 THR A 30 -4.553 8.846 -2.075 1.00 2.87 H new ATOM 450 N THR A 31 -3.935 5.167 -2.734 1.00 0.54 N ATOM 451 CA THR A 31 -4.351 3.794 -2.953 1.00 0.73 C ATOM 452 C THR A 31 -4.145 3.373 -4.414 1.00 0.49 C ATOM 453 O THR A 31 -3.608 4.154 -5.202 1.00 1.28 O ATOM 454 CB THR A 31 -5.837 3.685 -2.569 1.00 1.83 C ATOM 455 OG1 THR A 31 -6.332 2.359 -2.763 1.00 2.65 O ATOM 456 CG2 THR A 31 -6.685 4.666 -3.374 1.00 2.33 C ATOM 0 H THR A 31 -4.707 5.781 -2.475 1.00 0.54 H new ATOM 0 HA THR A 31 -3.746 3.126 -2.340 1.00 0.73 H new ATOM 0 HB THR A 31 -5.911 3.934 -1.510 1.00 1.83 H new ATOM 0 HG1 THR A 31 -7.278 2.322 -2.509 1.00 2.65 H new ATOM 0 HG21 THR A 31 -7.731 4.567 -3.082 1.00 2.33 H new ATOM 0 HG22 THR A 31 -6.348 5.684 -3.178 1.00 2.33 H new ATOM 0 HG23 THR A 31 -6.583 4.448 -4.437 1.00 2.33 H new ATOM 464 N TRP A 32 -4.650 2.189 -4.791 1.00 0.69 N ATOM 465 CA TRP A 32 -3.915 1.254 -5.652 1.00 0.54 C ATOM 466 C TRP A 32 -2.996 1.951 -6.643 1.00 0.41 C ATOM 467 O TRP A 32 -3.391 2.376 -7.729 1.00 0.49 O ATOM 468 CB TRP A 32 -4.884 0.371 -6.437 1.00 0.71 C ATOM 469 CG TRP A 32 -5.379 -0.820 -5.683 1.00 1.23 C ATOM 470 CD1 TRP A 32 -4.769 -2.038 -5.584 1.00 2.50 C ATOM 471 CD2 TRP A 32 -6.591 -0.916 -4.937 1.00 0.67 C ATOM 472 NE1 TRP A 32 -5.530 -2.884 -4.816 1.00 2.66 N ATOM 473 CE2 TRP A 32 -6.657 -2.218 -4.410 1.00 1.50 C ATOM 474 CE3 TRP A 32 -7.622 -0.023 -4.663 1.00 1.04 C ATOM 475 CZ2 TRP A 32 -7.723 -2.648 -3.623 1.00 1.23 C ATOM 476 CZ3 TRP A 32 -8.686 -0.451 -3.885 1.00 1.39 C ATOM 477 CH2 TRP A 32 -8.729 -1.753 -3.375 1.00 0.74 C ATOM 0 H TRP A 32 -5.572 1.856 -4.510 1.00 0.69 H new ATOM 0 HA TRP A 32 -3.300 0.654 -4.981 1.00 0.54 H new ATOM 0 HB2 TRP A 32 -5.739 0.973 -6.744 1.00 0.71 H new ATOM 0 HB3 TRP A 32 -4.391 0.031 -7.348 1.00 0.71 H new ATOM 0 HD1 TRP A 32 -3.826 -2.298 -6.043 1.00 2.50 H new ATOM 0 HE1 TRP A 32 -5.295 -3.849 -4.585 1.00 2.66 H new ATOM 0 HE3 TRP A 32 -7.594 0.985 -5.049 1.00 1.04 H new ATOM 0 HZ2 TRP A 32 -7.755 -3.651 -3.223 1.00 1.23 H new ATOM 0 HZ3 TRP A 32 -9.495 0.231 -3.669 1.00 1.39 H new ATOM 0 HH2 TRP A 32 -9.573 -2.058 -2.774 1.00 0.74 H new ATOM 488 N SER A 33 -1.753 2.058 -6.207 1.00 0.37 N ATOM 489 CA SER A 33 -0.667 2.642 -6.961 1.00 0.43 C ATOM 490 C SER A 33 0.550 1.745 -6.797 1.00 0.42 C ATOM 491 O SER A 33 0.603 0.959 -5.854 1.00 0.53 O ATOM 492 CB SER A 33 -0.362 4.060 -6.464 1.00 0.63 C ATOM 493 OG SER A 33 0.636 4.680 -7.259 1.00 1.07 O ATOM 0 H SER A 33 -1.466 1.728 -5.285 1.00 0.37 H new ATOM 0 HA SER A 33 -0.940 2.718 -8.013 1.00 0.43 H new ATOM 0 HB2 SER A 33 -1.272 4.659 -6.486 1.00 0.63 H new ATOM 0 HB3 SER A 33 -0.031 4.021 -5.426 1.00 0.63 H new ATOM 0 HG SER A 33 0.809 5.583 -6.921 1.00 1.07 H new ATOM 499 N LYS A 34 1.487 1.801 -7.728 1.00 0.45 N ATOM 500 CA LYS A 34 2.746 1.076 -7.564 1.00 0.53 C ATOM 501 C LYS A 34 3.560 1.670 -6.417 1.00 0.55 C ATOM 502 O LYS A 34 3.774 2.880 -6.363 1.00 0.62 O ATOM 503 CB LYS A 34 3.563 1.093 -8.857 1.00 0.74 C ATOM 504 CG LYS A 34 3.591 -0.246 -9.580 1.00 1.42 C ATOM 505 CD LYS A 34 2.198 -0.827 -9.747 1.00 1.90 C ATOM 506 CE LYS A 34 2.226 -2.129 -10.526 1.00 2.68 C ATOM 507 NZ LYS A 34 2.526 -1.915 -11.965 1.00 3.50 N ATOM 0 H LYS A 34 1.407 2.332 -8.595 1.00 0.45 H new ATOM 0 HA LYS A 34 2.508 0.040 -7.325 1.00 0.53 H new ATOM 0 HB2 LYS A 34 3.152 1.849 -9.526 1.00 0.74 H new ATOM 0 HB3 LYS A 34 4.585 1.393 -8.627 1.00 0.74 H new ATOM 0 HG2 LYS A 34 4.052 -0.120 -10.560 1.00 1.42 H new ATOM 0 HG3 LYS A 34 4.213 -0.947 -9.023 1.00 1.42 H new ATOM 0 HD2 LYS A 34 1.755 -0.999 -8.766 1.00 1.90 H new ATOM 0 HD3 LYS A 34 1.562 -0.107 -10.263 1.00 1.90 H new ATOM 0 HE2 LYS A 34 2.976 -2.792 -10.095 1.00 2.68 H new ATOM 0 HE3 LYS A 34 1.263 -2.630 -10.428 1.00 2.68 H new ATOM 0 HZ1 LYS A 34 2.419 -2.813 -12.479 1.00 3.50 H new ATOM 0 HZ2 LYS A 34 1.868 -1.211 -12.356 1.00 3.50 H new ATOM 0 HZ3 LYS A 34 3.502 -1.571 -12.069 1.00 3.50 H new ATOM 521 N PRO A 35 3.962 0.816 -5.462 1.00 0.60 N ATOM 522 CA PRO A 35 4.806 1.192 -4.319 1.00 0.67 C ATOM 523 C PRO A 35 6.029 2.039 -4.688 1.00 0.76 C ATOM 524 O PRO A 35 6.431 2.115 -5.848 1.00 0.91 O ATOM 525 CB PRO A 35 5.277 -0.149 -3.745 1.00 0.84 C ATOM 526 CG PRO A 35 4.587 -1.231 -4.522 1.00 0.69 C ATOM 527 CD PRO A 35 3.549 -0.586 -5.389 1.00 0.71 C ATOM 0 HA PRO A 35 4.236 1.813 -3.628 1.00 0.67 H new ATOM 0 HB2 PRO A 35 6.359 -0.245 -3.830 1.00 0.84 H new ATOM 0 HB3 PRO A 35 5.033 -0.221 -2.685 1.00 0.84 H new ATOM 0 HG2 PRO A 35 5.305 -1.780 -5.131 1.00 0.69 H new ATOM 0 HG3 PRO A 35 4.126 -1.951 -3.846 1.00 0.69 H new ATOM 0 HD2 PRO A 35 3.516 -1.043 -6.378 1.00 0.71 H new ATOM 0 HD3 PRO A 35 2.553 -0.686 -4.958 1.00 0.71 H new