USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 1 SER N :NH3+ -120:sc= 0.634 (180deg=0.0202) USER MOD Single : A 1 SER OG : rot -133:sc= 0.383 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= 0.151 K(o=0.15,f=-14!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.416 USER MOD Single : A 22 GLN : amide:sc= -0.285 X(o=-0.29,f=-0.45) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0286 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.508 0.070 -0.120 1.00 0.00 N ATOM 2 CA SER A 1 2.251 -0.079 -1.366 1.00 0.00 C ATOM 3 C SER A 1 3.742 -0.252 -1.091 1.00 0.00 C ATOM 4 O SER A 1 4.274 0.293 -0.125 1.00 0.00 O ATOM 5 CB SER A 1 2.025 1.135 -2.269 1.00 0.00 C ATOM 6 OG SER A 1 0.781 1.754 -1.988 1.00 0.00 O ATOM 0 H1 SER A 1 0.809 -0.696 -0.039 1.00 0.00 H new ATOM 0 H2 SER A 1 2.166 0.025 0.684 1.00 0.00 H new ATOM 0 H3 SER A 1 1.018 0.987 -0.115 1.00 0.00 H new ATOM 0 HA SER A 1 1.886 -0.972 -1.873 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.833 1.853 -2.127 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.053 0.826 -3.314 1.00 0.00 H new ATOM 0 HG SER A 1 0.305 1.927 -2.827 1.00 0.00 H new ATOM 12 N GLY A 2 4.411 -1.015 -1.950 1.00 0.00 N ATOM 13 CA GLY A 2 5.834 -1.247 -1.784 1.00 0.00 C ATOM 14 C GLY A 2 6.645 0.031 -1.876 1.00 0.00 C ATOM 15 O GLY A 2 6.094 1.063 -2.257 1.00 0.00 O ATOM 0 H GLY A 2 3.993 -1.477 -2.758 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.012 -1.718 -0.817 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.176 -1.946 -2.547 1.00 0.00 H new ATOM 19 N PRO A 3 7.945 -0.057 -1.523 1.00 0.00 N ATOM 20 CA PRO A 3 8.750 1.137 -1.328 1.00 0.00 C ATOM 21 C PRO A 3 9.121 1.773 -2.669 1.00 0.00 C ATOM 22 O PRO A 3 9.600 2.904 -2.745 1.00 0.00 O ATOM 23 CB PRO A 3 9.961 0.670 -0.537 1.00 0.00 C ATOM 24 CG PRO A 3 10.028 -0.836 -0.731 1.00 0.00 C ATOM 25 CD PRO A 3 8.611 -1.274 -1.069 1.00 0.00 C ATOM 0 HA PRO A 3 8.217 1.920 -0.789 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.871 1.151 -0.895 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.860 0.924 0.518 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.719 -1.097 -1.532 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.385 -1.331 0.172 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.608 -2.040 -1.844 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.110 -1.699 -0.199 1.00 0.00 H new ATOM 33 N ASN A 4 8.886 1.014 -3.735 1.00 0.00 N ATOM 34 CA ASN A 4 9.185 1.478 -5.085 1.00 0.00 C ATOM 35 C ASN A 4 7.925 1.985 -5.778 1.00 0.00 C ATOM 36 O ASN A 4 7.963 2.393 -6.938 1.00 0.00 O ATOM 37 CB ASN A 4 9.815 0.351 -5.906 1.00 0.00 C ATOM 38 CG ASN A 4 11.327 0.328 -5.792 1.00 0.00 C ATOM 39 OD1 ASN A 4 12.033 0.859 -6.649 1.00 0.00 O ATOM 40 ND2 ASN A 4 11.831 -0.291 -4.731 1.00 0.00 N ATOM 0 H ASN A 4 8.490 0.075 -3.690 1.00 0.00 H new ATOM 0 HA ASN A 4 9.893 2.303 -5.010 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.414 -0.606 -5.572 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.534 0.467 -6.953 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.842 -0.340 -4.601 1.00 0.00 H new ATOM 0 HD22 ASN A 4 11.208 -0.717 -4.045 1.00 0.00 H new ATOM 47 N GLY A 5 6.807 1.956 -5.058 1.00 0.00 N ATOM 48 CA GLY A 5 5.550 2.416 -5.620 1.00 0.00 C ATOM 49 C GLY A 5 4.748 1.290 -6.243 1.00 0.00 C ATOM 50 O GLY A 5 3.885 1.530 -7.086 1.00 0.00 O ATOM 0 H GLY A 5 6.750 1.622 -4.096 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.958 2.891 -4.838 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.749 3.177 -6.375 1.00 0.00 H new ATOM 54 N GLN A 6 5.036 0.061 -5.829 1.00 0.00 N ATOM 55 CA GLN A 6 4.336 -1.105 -6.355 1.00 0.00 C ATOM 56 C GLN A 6 2.850 -1.047 -6.015 1.00 0.00 C ATOM 57 O GLN A 6 2.473 -0.808 -4.868 1.00 0.00 O ATOM 58 CB GLN A 6 4.949 -2.390 -5.795 1.00 0.00 C ATOM 59 CG GLN A 6 6.378 -2.632 -6.253 1.00 0.00 C ATOM 60 CD GLN A 6 7.404 -2.148 -5.247 1.00 0.00 C ATOM 61 OE1 GLN A 6 7.318 -1.026 -4.747 1.00 0.00 O ATOM 62 NE2 GLN A 6 8.382 -2.994 -4.945 1.00 0.00 N ATOM 0 H GLN A 6 5.749 -0.153 -5.131 1.00 0.00 H new ATOM 0 HA GLN A 6 4.443 -1.102 -7.440 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.927 -2.348 -4.706 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.332 -3.237 -6.094 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.523 -3.698 -6.430 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.541 -2.126 -7.204 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.414 -3.914 -5.384 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.101 -2.724 -4.274 1.00 0.00 H new ATOM 71 N CYS A 7 2.010 -1.267 -7.021 1.00 0.00 N ATOM 72 CA CYS A 7 0.565 -1.239 -6.830 1.00 0.00 C ATOM 73 C CYS A 7 -0.089 -2.474 -7.442 1.00 0.00 C ATOM 74 O CYS A 7 0.383 -3.006 -8.446 1.00 0.00 O ATOM 75 CB CYS A 7 -0.029 0.027 -7.453 1.00 0.00 C ATOM 76 SG CYS A 7 0.576 0.382 -9.135 1.00 0.00 S ATOM 0 H CYS A 7 2.305 -1.467 -7.977 1.00 0.00 H new ATOM 0 HA CYS A 7 0.366 -1.237 -5.758 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.114 -0.070 -7.482 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.198 0.877 -6.810 1.00 0.00 H new ATOM 81 N GLY A 8 -1.179 -2.926 -6.829 1.00 0.00 N ATOM 82 CA GLY A 8 -1.879 -4.095 -7.327 1.00 0.00 C ATOM 83 C GLY A 8 -2.056 -5.162 -6.264 1.00 0.00 C ATOM 84 O GLY A 8 -2.008 -4.838 -5.078 1.00 0.00 O ATOM 0 H GLY A 8 -1.589 -2.503 -5.996 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.857 -3.796 -7.703 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.328 -4.513 -8.169 1.00 0.00 H new ATOM 88 N PRO A 9 -2.259 -6.422 -6.706 1.00 0.00 N ATOM 89 CA PRO A 9 -2.918 -7.411 -5.871 1.00 0.00 C ATOM 90 C PRO A 9 -1.981 -7.911 -4.770 1.00 0.00 C ATOM 91 O PRO A 9 -1.388 -8.985 -4.862 1.00 0.00 O ATOM 92 CB PRO A 9 -3.349 -8.510 -6.829 1.00 0.00 C ATOM 93 CG PRO A 9 -3.291 -7.906 -8.222 1.00 0.00 C ATOM 94 CD PRO A 9 -2.307 -6.752 -8.128 1.00 0.00 C ATOM 0 HA PRO A 9 -3.778 -7.006 -5.338 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.689 -9.374 -6.752 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.356 -8.856 -6.597 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.962 -8.643 -8.955 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.274 -7.558 -8.539 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.324 -7.038 -8.502 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.638 -5.900 -8.722 1.00 0.00 H new ATOM 102 N GLY A 10 -1.943 -7.155 -3.677 1.00 0.00 N ATOM 103 CA GLY A 10 -1.184 -7.572 -2.513 1.00 0.00 C ATOM 104 C GLY A 10 -0.375 -6.439 -1.912 1.00 0.00 C ATOM 105 O GLY A 10 0.161 -6.566 -0.811 1.00 0.00 O ATOM 0 H GLY A 10 -2.424 -6.261 -3.577 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.867 -7.966 -1.760 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.514 -8.385 -2.792 1.00 0.00 H new ATOM 109 N TRP A 11 -0.287 -5.329 -2.636 1.00 0.00 N ATOM 110 CA TRP A 11 0.464 -4.169 -2.168 1.00 0.00 C ATOM 111 C TRP A 11 -0.459 -2.976 -1.947 1.00 0.00 C ATOM 112 O TRP A 11 -0.235 -2.163 -1.051 1.00 0.00 O ATOM 113 CB TRP A 11 1.557 -3.804 -3.174 1.00 0.00 C ATOM 114 CG TRP A 11 2.353 -4.985 -3.641 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.099 -5.766 -4.732 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.532 -5.520 -3.029 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.048 -6.754 -4.835 1.00 0.00 N ATOM 118 CE2 TRP A 11 3.939 -6.625 -3.803 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.284 -5.173 -1.903 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.063 -7.382 -3.485 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.399 -5.926 -1.589 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.781 -7.020 -2.378 1.00 0.00 C ATOM 0 H TRP A 11 -0.726 -5.207 -3.549 1.00 0.00 H new ATOM 0 HA TRP A 11 0.927 -4.427 -1.216 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.100 -3.319 -4.036 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.231 -3.077 -2.720 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.273 -5.627 -5.414 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.083 -7.468 -5.562 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.999 -4.331 -1.289 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.358 -8.226 -4.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.987 -5.667 -0.721 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.659 -7.588 -2.107 1.00 0.00 H new ATOM 133 N GLY A 12 -1.500 -2.878 -2.769 1.00 0.00 N ATOM 134 CA GLY A 12 -2.441 -1.780 -2.646 1.00 0.00 C ATOM 135 C GLY A 12 -2.288 -0.758 -3.754 1.00 0.00 C ATOM 136 O GLY A 12 -1.692 -1.042 -4.792 1.00 0.00 O ATOM 0 H GLY A 12 -1.708 -3.539 -3.517 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.457 -2.174 -2.657 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.299 -1.290 -1.682 1.00 0.00 H new ATOM 140 N GLY A 13 -2.830 0.437 -3.534 1.00 0.00 N ATOM 141 CA GLY A 13 -2.741 1.486 -4.532 1.00 0.00 C ATOM 142 C GLY A 13 -2.203 2.784 -3.963 1.00 0.00 C ATOM 143 O GLY A 13 -1.635 2.803 -2.871 1.00 0.00 O ATOM 0 H GLY A 13 -3.329 0.696 -2.683 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.096 1.155 -5.346 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.728 1.662 -4.959 1.00 0.00 H new ATOM 147 N CYS A 14 -2.381 3.872 -4.704 1.00 0.00 N ATOM 148 CA CYS A 14 -1.908 5.181 -4.269 1.00 0.00 C ATOM 149 C CYS A 14 -3.033 6.210 -4.318 1.00 0.00 C ATOM 150 O CYS A 14 -4.073 5.979 -4.935 1.00 0.00 O ATOM 151 CB CYS A 14 -0.741 5.642 -5.145 1.00 0.00 C ATOM 152 SG CYS A 14 0.687 4.511 -5.137 1.00 0.00 S ATOM 0 H CYS A 14 -2.850 3.873 -5.610 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.566 5.092 -3.238 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.094 5.758 -6.170 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.414 6.625 -4.808 1.00 0.00 H new ATOM 157 N ARG A 15 -2.817 7.346 -3.662 1.00 0.00 N ATOM 158 CA ARG A 15 -3.813 8.411 -3.630 1.00 0.00 C ATOM 159 C ARG A 15 -4.126 8.905 -5.039 1.00 0.00 C ATOM 160 O ARG A 15 -3.434 8.561 -5.997 1.00 0.00 O ATOM 161 CB ARG A 15 -3.319 9.574 -2.769 1.00 0.00 C ATOM 162 CG ARG A 15 -4.440 10.380 -2.133 1.00 0.00 C ATOM 163 CD ARG A 15 -4.158 10.665 -0.666 1.00 0.00 C ATOM 164 NE ARG A 15 -5.320 11.229 0.015 1.00 0.00 N ATOM 165 CZ ARG A 15 -5.249 11.888 1.167 1.00 0.00 C ATOM 166 NH1 ARG A 15 -4.078 12.064 1.762 1.00 0.00 N ATOM 167 NH2 ARG A 15 -6.352 12.372 1.724 1.00 0.00 N ATOM 0 H ARG A 15 -1.962 7.552 -3.146 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.726 8.007 -3.194 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.672 9.184 -1.983 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.710 10.237 -3.384 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.564 11.320 -2.670 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.379 9.835 -2.225 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.859 9.742 -0.169 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.320 11.357 -0.586 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.236 11.111 -0.417 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.229 11.693 1.336 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.026 12.570 2.646 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.255 12.238 1.268 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.297 12.878 2.608 1.00 0.00 H new ATOM 181 N GLY A 16 -5.175 9.713 -5.158 1.00 0.00 N ATOM 182 CA GLY A 16 -5.563 10.240 -6.454 1.00 0.00 C ATOM 183 C GLY A 16 -4.402 10.877 -7.191 1.00 0.00 C ATOM 184 O GLY A 16 -4.263 10.716 -8.403 1.00 0.00 O ATOM 0 H GLY A 16 -5.763 10.012 -4.380 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.977 9.435 -7.061 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.354 10.978 -6.321 1.00 0.00 H new ATOM 188 N GLY A 17 -3.565 11.606 -6.458 1.00 0.00 N ATOM 189 CA GLY A 17 -2.422 12.260 -7.067 1.00 0.00 C ATOM 190 C GLY A 17 -1.580 11.307 -7.891 1.00 0.00 C ATOM 191 O GLY A 17 -1.007 11.695 -8.911 1.00 0.00 O ATOM 0 H GLY A 17 -3.659 11.755 -5.453 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.769 13.075 -7.702 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.804 12.705 -6.287 1.00 0.00 H new ATOM 195 N LEU A 18 -1.502 10.056 -7.450 1.00 0.00 N ATOM 196 CA LEU A 18 -0.721 9.044 -8.153 1.00 0.00 C ATOM 197 C LEU A 18 -1.633 8.009 -8.806 1.00 0.00 C ATOM 198 O LEU A 18 -2.785 7.841 -8.406 1.00 0.00 O ATOM 199 CB LEU A 18 0.244 8.354 -7.188 1.00 0.00 C ATOM 200 CG LEU A 18 1.258 9.260 -6.490 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.032 8.484 -5.436 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.209 9.877 -7.506 1.00 0.00 C ATOM 0 H LEU A 18 -1.970 9.718 -6.609 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.148 9.542 -8.935 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.342 7.842 -6.424 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.790 7.588 -7.738 1.00 0.00 H new ATOM 0 HG LEU A 18 0.716 10.064 -5.993 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.749 9.146 -4.950 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.339 8.091 -4.692 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.563 7.658 -5.909 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.924 10.519 -6.992 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.744 9.086 -8.031 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.641 10.469 -8.224 1.00 0.00 H new ATOM 214 N CYS A 19 -1.108 7.316 -9.811 1.00 0.00 N ATOM 215 CA CYS A 19 -1.873 6.296 -10.518 1.00 0.00 C ATOM 216 C CYS A 19 -0.997 5.092 -10.850 1.00 0.00 C ATOM 217 O CYS A 19 0.213 5.224 -11.041 1.00 0.00 O ATOM 218 CB CYS A 19 -2.471 6.875 -11.802 1.00 0.00 C ATOM 219 SG CYS A 19 -3.748 8.144 -11.521 1.00 0.00 S ATOM 0 H CYS A 19 -0.156 7.442 -10.154 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.681 5.966 -9.865 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.669 7.308 -12.401 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.903 6.063 -12.387 1.00 0.00 H new ATOM 224 N CYS A 20 -1.615 3.918 -10.918 1.00 0.00 N ATOM 225 CA CYS A 20 -0.893 2.689 -11.226 1.00 0.00 C ATOM 226 C CYS A 20 -0.478 2.657 -12.694 1.00 0.00 C ATOM 227 O CYS A 20 -1.321 2.694 -13.590 1.00 0.00 O ATOM 228 CB CYS A 20 -1.758 1.470 -10.902 1.00 0.00 C ATOM 229 SG CYS A 20 -0.807 -0.024 -10.475 1.00 0.00 S ATOM 0 H CYS A 20 -2.615 3.791 -10.764 1.00 0.00 H new ATOM 0 HA CYS A 20 0.007 2.661 -10.611 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.419 1.717 -10.071 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.394 1.250 -11.760 1.00 0.00 H new ATOM 234 N SER A 21 0.828 2.587 -12.933 1.00 0.00 N ATOM 235 CA SER A 21 1.356 2.553 -14.291 1.00 0.00 C ATOM 236 C SER A 21 1.255 1.148 -14.879 1.00 0.00 C ATOM 237 O SER A 21 0.881 0.201 -14.187 1.00 0.00 O ATOM 238 CB SER A 21 2.813 3.020 -14.307 1.00 0.00 C ATOM 239 OG SER A 21 3.684 1.989 -13.874 1.00 0.00 O ATOM 0 H SER A 21 1.540 2.553 -12.203 1.00 0.00 H new ATOM 0 HA SER A 21 0.758 3.229 -14.903 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.087 3.332 -15.315 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.926 3.891 -13.661 1.00 0.00 H new ATOM 0 HG SER A 21 4.609 2.312 -13.895 1.00 0.00 H new ATOM 245 N GLN A 22 1.590 1.023 -16.159 1.00 0.00 N ATOM 246 CA GLN A 22 1.536 -0.265 -16.840 1.00 0.00 C ATOM 247 C GLN A 22 2.606 -1.210 -16.304 1.00 0.00 C ATOM 248 O GLN A 22 2.602 -2.403 -16.606 1.00 0.00 O ATOM 249 CB GLN A 22 1.714 -0.076 -18.347 1.00 0.00 C ATOM 250 CG GLN A 22 1.151 -1.221 -19.175 1.00 0.00 C ATOM 251 CD GLN A 22 -0.336 -1.419 -18.960 1.00 0.00 C ATOM 252 OE1 GLN A 22 -0.754 -2.279 -18.183 1.00 0.00 O ATOM 253 NE2 GLN A 22 -1.146 -0.623 -19.649 1.00 0.00 N ATOM 0 H GLN A 22 1.902 1.798 -16.745 1.00 0.00 H new ATOM 0 HA GLN A 22 0.558 -0.708 -16.649 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.228 0.852 -18.648 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.776 0.033 -18.568 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.339 -1.028 -20.231 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.677 -2.141 -18.921 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.757 0.076 -20.282 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.157 -0.711 -19.545 1.00 0.00 H new ATOM 262 N TYR A 23 3.521 -0.668 -15.507 1.00 0.00 N ATOM 263 CA TYR A 23 4.599 -1.462 -14.931 1.00 0.00 C ATOM 264 C TYR A 23 4.346 -1.732 -13.451 1.00 0.00 C ATOM 265 O TYR A 23 5.219 -2.227 -12.740 1.00 0.00 O ATOM 266 CB TYR A 23 5.939 -0.746 -15.108 1.00 0.00 C ATOM 267 CG TYR A 23 6.271 -0.430 -16.549 1.00 0.00 C ATOM 268 CD1 TYR A 23 6.877 -1.376 -17.366 1.00 0.00 C ATOM 269 CD2 TYR A 23 5.978 0.815 -17.093 1.00 0.00 C ATOM 270 CE1 TYR A 23 7.183 -1.091 -18.683 1.00 0.00 C ATOM 271 CE2 TYR A 23 6.279 1.108 -18.409 1.00 0.00 C ATOM 272 CZ TYR A 23 6.881 0.152 -19.200 1.00 0.00 C ATOM 273 OH TYR A 23 7.183 0.440 -20.511 1.00 0.00 O ATOM 0 H TYR A 23 3.537 0.318 -15.246 1.00 0.00 H new ATOM 0 HA TYR A 23 4.633 -2.417 -15.456 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.924 0.181 -14.536 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.731 -1.367 -14.689 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.113 -2.351 -16.965 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.507 1.566 -16.476 1.00 0.00 H new ATOM 0 HE1 TYR A 23 7.656 -1.837 -19.304 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.044 2.080 -18.816 1.00 0.00 H new ATOM 0 HH TYR A 23 6.904 1.357 -20.717 1.00 0.00 H new ATOM 283 N GLY A 24 3.141 -1.403 -12.993 1.00 0.00 N ATOM 284 CA GLY A 24 2.793 -1.617 -11.601 1.00 0.00 C ATOM 285 C GLY A 24 3.424 -0.590 -10.681 1.00 0.00 C ATOM 286 O GLY A 24 3.440 -0.765 -9.462 1.00 0.00 O ATOM 0 H GLY A 24 2.400 -0.992 -13.562 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.709 -1.581 -11.491 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.111 -2.615 -11.299 1.00 0.00 H new ATOM 290 N TYR A 25 3.947 0.482 -11.264 1.00 0.00 N ATOM 291 CA TYR A 25 4.586 1.539 -10.489 1.00 0.00 C ATOM 292 C TYR A 25 3.710 2.787 -10.443 1.00 0.00 C ATOM 293 O TYR A 25 3.206 3.244 -11.469 1.00 0.00 O ATOM 294 CB TYR A 25 5.952 1.883 -11.085 1.00 0.00 C ATOM 295 CG TYR A 25 6.808 0.671 -11.377 1.00 0.00 C ATOM 296 CD1 TYR A 25 6.895 -0.377 -10.468 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.531 0.574 -12.559 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.677 -1.486 -10.730 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.313 -0.532 -12.830 1.00 0.00 C ATOM 300 CZ TYR A 25 8.383 -1.559 -11.912 1.00 0.00 C ATOM 301 OH TYR A 25 9.163 -2.661 -12.177 1.00 0.00 O ATOM 0 H TYR A 25 3.941 0.642 -12.271 1.00 0.00 H new ATOM 0 HA TYR A 25 4.722 1.175 -9.471 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.805 2.445 -12.008 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.486 2.537 -10.395 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.342 -0.324 -9.542 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.481 1.377 -13.279 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.735 -2.291 -10.013 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.866 -0.592 -13.755 1.00 0.00 H new ATOM 0 HH TYR A 25 9.592 -2.555 -13.052 1.00 0.00 H new ATOM 311 N CYS A 26 3.534 3.334 -9.245 1.00 0.00 N ATOM 312 CA CYS A 26 2.720 4.529 -9.061 1.00 0.00 C ATOM 313 C CYS A 26 3.432 5.762 -9.610 1.00 0.00 C ATOM 314 O CYS A 26 4.631 5.944 -9.400 1.00 0.00 O ATOM 315 CB CYS A 26 2.397 4.730 -7.579 1.00 0.00 C ATOM 316 SG CYS A 26 0.858 3.920 -7.037 1.00 0.00 S ATOM 0 H CYS A 26 3.945 2.968 -8.386 1.00 0.00 H new ATOM 0 HA CYS A 26 1.790 4.392 -9.613 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.226 4.348 -6.983 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.324 5.798 -7.376 1.00 0.00 H new ATOM 321 N GLY A 27 2.685 6.607 -10.313 1.00 0.00 N ATOM 322 CA GLY A 27 3.261 7.812 -10.880 1.00 0.00 C ATOM 323 C GLY A 27 2.206 8.807 -11.322 1.00 0.00 C ATOM 324 O GLY A 27 1.021 8.481 -11.379 1.00 0.00 O ATOM 0 H GLY A 27 1.691 6.479 -10.500 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.912 8.281 -10.143 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.885 7.546 -11.733 1.00 0.00 H new ATOM 328 N SER A 28 2.638 10.025 -11.634 1.00 0.00 N ATOM 329 CA SER A 28 1.721 11.073 -12.068 1.00 0.00 C ATOM 330 C SER A 28 1.782 11.256 -13.581 1.00 0.00 C ATOM 331 O SER A 28 2.639 10.684 -14.253 1.00 0.00 O ATOM 332 CB SER A 28 2.054 12.392 -11.369 1.00 0.00 C ATOM 333 OG SER A 28 3.435 12.472 -11.061 1.00 0.00 O ATOM 0 H SER A 28 3.616 10.310 -11.594 1.00 0.00 H new ATOM 0 HA SER A 28 0.709 10.772 -11.797 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.772 13.228 -12.009 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.468 12.480 -10.454 1.00 0.00 H new ATOM 0 HG SER A 28 3.622 13.325 -10.616 1.00 0.00 H new ATOM 339 N GLY A 29 0.864 12.058 -14.112 1.00 0.00 N ATOM 340 CA GLY A 29 0.829 12.303 -15.542 1.00 0.00 C ATOM 341 C GLY A 29 -0.271 11.527 -16.236 1.00 0.00 C ATOM 342 O GLY A 29 -0.844 10.624 -15.628 1.00 0.00 O ATOM 0 H GLY A 29 0.143 12.543 -13.577 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.686 13.369 -15.722 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.791 12.032 -15.978 1.00 0.00 H new ATOM 346 N PRO A 30 -0.555 11.894 -17.515 1.00 0.00 N ATOM 347 CA PRO A 30 -1.593 11.219 -18.275 1.00 0.00 C ATOM 348 C PRO A 30 -1.123 9.838 -18.739 1.00 0.00 C ATOM 349 O PRO A 30 -1.913 8.965 -19.097 1.00 0.00 O ATOM 350 CB PRO A 30 -1.910 12.157 -19.428 1.00 0.00 C ATOM 351 CG PRO A 30 -0.723 13.100 -19.536 1.00 0.00 C ATOM 352 CD PRO A 30 0.103 12.958 -18.268 1.00 0.00 C ATOM 0 HA PRO A 30 -2.487 11.022 -17.683 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.053 11.602 -20.355 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.831 12.709 -19.241 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.122 12.858 -20.412 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.063 14.129 -19.657 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.137 12.701 -18.496 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.123 13.889 -17.702 1.00 0.00 H new ATOM 360 N LYS A 31 0.194 9.660 -18.724 1.00 0.00 N ATOM 361 CA LYS A 31 0.800 8.399 -19.137 1.00 0.00 C ATOM 362 C LYS A 31 0.736 7.371 -18.011 1.00 0.00 C ATOM 363 O LYS A 31 1.068 6.202 -18.206 1.00 0.00 O ATOM 364 CB LYS A 31 2.255 8.622 -19.556 1.00 0.00 C ATOM 365 CG LYS A 31 2.785 7.557 -20.500 1.00 0.00 C ATOM 366 CD LYS A 31 4.024 8.035 -21.240 1.00 0.00 C ATOM 367 CE LYS A 31 4.753 6.881 -21.910 1.00 0.00 C ATOM 368 NZ LYS A 31 4.513 6.851 -23.379 1.00 0.00 N ATOM 0 H LYS A 31 0.862 10.373 -18.430 1.00 0.00 H new ATOM 0 HA LYS A 31 0.238 8.016 -19.988 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.341 9.597 -20.036 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.881 8.650 -18.664 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.022 6.655 -19.936 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.011 7.289 -21.219 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.739 8.772 -21.991 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.696 8.535 -20.542 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.823 6.967 -21.719 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.425 5.940 -21.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.027 6.050 -23.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.495 6.743 -23.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.849 7.739 -23.804 1.00 0.00 H new ATOM 382 N TYR A 32 0.305 7.814 -16.836 1.00 0.00 N ATOM 383 CA TYR A 32 0.198 6.932 -15.679 1.00 0.00 C ATOM 384 C TYR A 32 -1.246 6.839 -15.197 1.00 0.00 C ATOM 385 O TYR A 32 -1.679 5.802 -14.692 1.00 0.00 O ATOM 386 CB TYR A 32 1.094 7.433 -14.545 1.00 0.00 C ATOM 387 CG TYR A 32 2.571 7.244 -14.812 1.00 0.00 C ATOM 388 CD1 TYR A 32 3.197 7.902 -15.863 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.339 6.406 -14.013 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.545 7.732 -16.111 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.688 6.231 -14.253 1.00 0.00 C ATOM 392 CZ TYR A 32 5.287 6.896 -15.303 1.00 0.00 C ATOM 393 OH TYR A 32 6.630 6.723 -15.545 1.00 0.00 O ATOM 0 H TYR A 32 0.024 8.778 -16.659 1.00 0.00 H new ATOM 0 HA TYR A 32 0.526 5.937 -15.981 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.896 8.492 -14.377 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.830 6.910 -13.626 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.619 8.558 -16.497 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.874 5.883 -13.191 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.015 8.251 -16.933 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.271 5.577 -13.622 1.00 0.00 H new ATOM 0 HH TYR A 32 7.004 6.104 -14.884 1.00 0.00 H new ATOM 403 N CYS A 33 -1.989 7.929 -15.358 1.00 0.00 N ATOM 404 CA CYS A 33 -3.385 7.972 -14.940 1.00 0.00 C ATOM 405 C CYS A 33 -4.311 7.615 -16.100 1.00 0.00 C ATOM 406 O CYS A 33 -5.392 7.064 -15.896 1.00 0.00 O ATOM 407 CB CYS A 33 -3.735 9.362 -14.403 1.00 0.00 C ATOM 408 SG CYS A 33 -3.210 9.647 -12.682 1.00 0.00 S ATOM 0 H CYS A 33 -1.647 8.795 -15.775 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.524 7.237 -14.147 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.272 10.114 -15.042 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.813 9.505 -14.471 1.00 0.00 H new ATOM 413 N ALA A 34 -3.877 7.932 -17.315 1.00 0.00 N ATOM 414 CA ALA A 34 -4.665 7.643 -18.507 1.00 0.00 C ATOM 415 C ALA A 34 -6.119 8.064 -18.319 1.00 0.00 C ATOM 416 O ALA A 34 -7.030 7.240 -18.401 1.00 0.00 O ATOM 417 CB ALA A 34 -4.583 6.162 -18.847 1.00 0.00 C ATOM 0 H ALA A 34 -2.984 8.389 -17.500 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.251 8.219 -19.335 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.176 5.960 -19.739 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.544 5.888 -19.032 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.970 5.575 -18.014 1.00 0.00 H new ATOM 423 N HIS A 35 -6.329 9.352 -18.068 1.00 0.00 N ATOM 424 CA HIS A 35 -7.673 9.883 -17.869 1.00 0.00 C ATOM 425 C HIS A 35 -7.687 11.400 -18.029 1.00 0.00 C ATOM 426 O HIS A 35 -6.873 12.104 -17.431 1.00 0.00 O ATOM 427 CB HIS A 35 -8.196 9.500 -16.484 1.00 0.00 C ATOM 428 CG HIS A 35 -9.690 9.501 -16.386 1.00 0.00 C ATOM 429 ND1 HIS A 35 -10.414 10.585 -15.937 1.00 0.00 N ATOM 430 CD2 HIS A 35 -10.597 8.542 -16.684 1.00 0.00 C ATOM 431 CE1 HIS A 35 -11.702 10.292 -15.961 1.00 0.00 C ATOM 432 NE2 HIS A 35 -11.840 9.058 -16.412 1.00 0.00 N ATOM 0 H HIS A 35 -5.586 10.047 -17.998 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.324 9.449 -18.628 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.824 8.509 -16.226 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.791 10.194 -15.747 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.383 7.554 -17.065 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.505 10.949 -15.663 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -12.726 8.568 -16.538 1.00 0.00 H new TER 441 HIS A 35