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+ -134:sc= 0.979 (180deg=-0.32) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.0272 K(o=-0.027,f=-15!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.438 USER MOD Single : A 22 GLN : amide:sc= -0.0323 X(o=-0.032,f=-0.28) 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= 0.031 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= -0.0374 X(o=-0.037,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.952 0.039 -0.063 1.00 0.00 N ATOM 2 CA SER A 1 1.758 0.056 -1.279 1.00 0.00 C ATOM 3 C SER A 1 3.246 0.031 -0.945 1.00 0.00 C ATOM 4 O SER A 1 3.712 0.769 -0.078 1.00 0.00 O ATOM 5 CB SER A 1 1.432 1.296 -2.114 1.00 0.00 C ATOM 6 OG SER A 1 2.602 1.833 -2.706 1.00 0.00 O ATOM 0 H1 SER A 1 0.184 -0.655 -0.165 1.00 0.00 H new ATOM 0 H2 SER A 1 1.550 -0.223 0.746 1.00 0.00 H new ATOM 0 H3 SER A 1 0.546 0.983 0.098 1.00 0.00 H new ATOM 0 HA SER A 1 1.518 -0.836 -1.857 1.00 0.00 H new ATOM 0 HB2 SER A 1 0.713 1.036 -2.891 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.961 2.050 -1.483 1.00 0.00 H new ATOM 0 HG SER A 1 2.367 2.624 -3.235 1.00 0.00 H new ATOM 12 N GLY A 2 3.988 -0.826 -1.640 1.00 0.00 N ATOM 13 CA GLY A 2 5.416 -0.933 -1.404 1.00 0.00 C ATOM 14 C GLY A 2 6.119 0.407 -1.483 1.00 0.00 C ATOM 15 O GLY A 2 5.503 1.382 -1.913 1.00 0.00 O ATOM 0 H GLY A 2 3.625 -1.448 -2.362 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.587 -1.372 -0.421 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.852 -1.612 -2.136 1.00 0.00 H new ATOM 19 N PRO A 3 7.402 0.437 -1.064 1.00 0.00 N ATOM 20 CA PRO A 3 8.092 1.698 -0.855 1.00 0.00 C ATOM 21 C PRO A 3 8.476 2.341 -2.190 1.00 0.00 C ATOM 22 O PRO A 3 8.862 3.507 -2.266 1.00 0.00 O ATOM 23 CB PRO A 3 9.296 1.350 0.005 1.00 0.00 C ATOM 24 CG PRO A 3 9.500 -0.148 -0.154 1.00 0.00 C ATOM 25 CD PRO A 3 8.144 -0.711 -0.552 1.00 0.00 C ATOM 0 HA PRO A 3 7.468 2.442 -0.360 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.179 1.901 -0.318 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.120 1.612 1.048 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.251 -0.362 -0.915 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.852 -0.596 0.776 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.245 -1.488 -1.310 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.637 -1.162 0.301 1.00 0.00 H new ATOM 33 N ASN A 4 8.361 1.547 -3.249 1.00 0.00 N ATOM 34 CA ASN A 4 8.690 2.011 -4.592 1.00 0.00 C ATOM 35 C ASN A 4 7.429 2.410 -5.353 1.00 0.00 C ATOM 36 O ASN A 4 7.493 2.812 -6.514 1.00 0.00 O ATOM 37 CB ASN A 4 9.441 0.923 -5.362 1.00 0.00 C ATOM 38 CG ASN A 4 10.943 1.014 -5.174 1.00 0.00 C ATOM 39 OD1 ASN A 4 11.651 1.577 -6.008 1.00 0.00 O ATOM 40 ND2 ASN A 4 11.436 0.457 -4.074 1.00 0.00 N ATOM 0 H ASN A 4 8.042 0.579 -3.204 1.00 0.00 H new ATOM 0 HA ASN A 4 9.331 2.888 -4.499 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.095 -0.057 -5.032 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.205 1.004 -6.423 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.440 0.486 -3.894 1.00 0.00 H new ATOM 0 HD22 ASN A 4 10.811 0.001 -3.409 1.00 0.00 H new ATOM 47 N GLY A 5 6.282 2.296 -4.690 1.00 0.00 N ATOM 48 CA GLY A 5 5.023 2.648 -5.319 1.00 0.00 C ATOM 49 C GLY A 5 4.403 1.485 -6.067 1.00 0.00 C ATOM 50 O GLY A 5 3.674 1.682 -7.038 1.00 0.00 O ATOM 0 H GLY A 5 6.203 1.966 -3.728 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.326 2.999 -4.558 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.185 3.476 -6.010 1.00 0.00 H new ATOM 54 N GLN A 6 4.694 0.269 -5.614 1.00 0.00 N ATOM 55 CA GLN A 6 4.161 -0.930 -6.250 1.00 0.00 C ATOM 56 C GLN A 6 2.657 -1.042 -6.026 1.00 0.00 C ATOM 57 O GLN A 6 2.177 -0.933 -4.897 1.00 0.00 O ATOM 58 CB GLN A 6 4.864 -2.175 -5.707 1.00 0.00 C ATOM 59 CG GLN A 6 6.362 -2.190 -5.965 1.00 0.00 C ATOM 60 CD GLN A 6 7.164 -1.690 -4.779 1.00 0.00 C ATOM 61 OE1 GLN A 6 6.962 -0.571 -4.307 1.00 0.00 O ATOM 62 NE2 GLN A 6 8.079 -2.519 -4.291 1.00 0.00 N ATOM 0 H GLN A 6 5.295 0.089 -4.810 1.00 0.00 H new ATOM 0 HA GLN A 6 4.345 -0.855 -7.322 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.688 -2.242 -4.633 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.417 -3.060 -6.159 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.675 -3.206 -6.208 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.583 -1.572 -6.835 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.212 -3.438 -4.714 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.649 -2.237 -3.493 1.00 0.00 H new ATOM 71 N CYS A 7 1.917 -1.260 -7.108 1.00 0.00 N ATOM 72 CA CYS A 7 0.467 -1.386 -7.031 1.00 0.00 C ATOM 73 C CYS A 7 0.010 -2.740 -7.566 1.00 0.00 C ATOM 74 O CYS A 7 0.616 -3.295 -8.481 1.00 0.00 O ATOM 75 CB CYS A 7 -0.207 -0.260 -7.818 1.00 0.00 C ATOM 76 SG CYS A 7 0.487 0.001 -9.482 1.00 0.00 S ATOM 0 H CYS A 7 2.299 -1.353 -8.049 1.00 0.00 H new ATOM 0 HA CYS A 7 0.176 -1.312 -5.983 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.270 -0.481 -7.910 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.122 0.667 -7.251 1.00 0.00 H new ATOM 81 N GLY A 8 -1.066 -3.267 -6.988 1.00 0.00 N ATOM 82 CA GLY A 8 -1.586 -4.551 -7.419 1.00 0.00 C ATOM 83 C GLY A 8 -1.723 -5.535 -6.275 1.00 0.00 C ATOM 84 O GLY A 8 -1.794 -5.108 -5.124 1.00 0.00 O ATOM 0 H GLY A 8 -1.586 -2.827 -6.229 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.559 -4.406 -7.888 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.926 -4.971 -8.178 1.00 0.00 H new ATOM 88 N PRO A 9 -1.759 -6.843 -6.610 1.00 0.00 N ATOM 89 CA PRO A 9 -2.366 -7.825 -5.728 1.00 0.00 C ATOM 90 C PRO A 9 -1.461 -8.120 -4.530 1.00 0.00 C ATOM 91 O PRO A 9 -0.755 -9.127 -4.483 1.00 0.00 O ATOM 92 CB PRO A 9 -2.609 -9.043 -6.604 1.00 0.00 C ATOM 93 CG PRO A 9 -2.517 -8.559 -8.041 1.00 0.00 C ATOM 94 CD PRO A 9 -1.670 -7.297 -7.994 1.00 0.00 C ATOM 0 HA PRO A 9 -3.300 -7.475 -5.288 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.869 -9.818 -6.407 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.588 -9.478 -6.402 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.060 -9.314 -8.680 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.506 -8.352 -8.449 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.638 -7.502 -8.278 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.046 -6.541 -8.684 1.00 0.00 H new ATOM 102 N GLY A 10 -1.579 -7.272 -3.513 1.00 0.00 N ATOM 103 CA GLY A 10 -0.863 -7.498 -2.271 1.00 0.00 C ATOM 104 C GLY A 10 -0.213 -6.237 -1.738 1.00 0.00 C ATOM 105 O GLY A 10 0.261 -6.207 -0.603 1.00 0.00 O ATOM 0 H GLY A 10 -2.158 -6.432 -3.527 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.553 -7.891 -1.524 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.098 -8.258 -2.430 1.00 0.00 H new ATOM 109 N TRP A 11 -0.189 -5.194 -2.560 1.00 0.00 N ATOM 110 CA TRP A 11 0.410 -3.924 -2.165 1.00 0.00 C ATOM 111 C TRP A 11 -0.643 -2.823 -2.097 1.00 0.00 C ATOM 112 O TRP A 11 -0.556 -1.918 -1.268 1.00 0.00 O ATOM 113 CB TRP A 11 1.514 -3.530 -3.147 1.00 0.00 C ATOM 114 CG TRP A 11 2.449 -4.655 -3.472 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.333 -5.544 -4.503 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.639 -5.014 -2.762 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.381 -6.433 -4.476 1.00 0.00 N ATOM 118 CE2 TRP A 11 4.196 -6.129 -3.419 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.290 -4.500 -1.638 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.371 -6.737 -2.985 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.456 -5.105 -1.209 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.987 -6.213 -1.881 1.00 0.00 C ATOM 0 H TRP A 11 -0.577 -5.202 -3.503 1.00 0.00 H new ATOM 0 HA TRP A 11 0.843 -4.049 -1.173 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.058 -3.168 -4.069 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.085 -2.702 -2.727 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.536 -5.548 -5.232 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.528 -7.196 -5.137 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.889 -3.645 -1.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.782 -7.592 -3.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.967 -4.717 -0.340 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.901 -6.663 -1.521 1.00 0.00 H new ATOM 133 N GLY A 12 -1.639 -2.907 -2.974 1.00 0.00 N ATOM 134 CA GLY A 12 -2.694 -1.911 -2.996 1.00 0.00 C ATOM 135 C GLY A 12 -2.644 -1.040 -4.236 1.00 0.00 C ATOM 136 O GLY A 12 -1.979 -1.378 -5.214 1.00 0.00 O ATOM 0 H GLY A 12 -1.734 -3.647 -3.669 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.662 -2.410 -2.945 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.613 -1.281 -2.110 1.00 0.00 H new ATOM 140 N GLY A 13 -3.351 0.085 -4.195 1.00 0.00 N ATOM 141 CA GLY A 13 -3.372 0.989 -5.331 1.00 0.00 C ATOM 142 C GLY A 13 -2.558 2.244 -5.087 1.00 0.00 C ATOM 143 O GLY A 13 -1.747 2.298 -4.162 1.00 0.00 O ATOM 0 H GLY A 13 -3.909 0.387 -3.396 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.984 0.473 -6.209 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.403 1.265 -5.553 1.00 0.00 H new ATOM 147 N CYS A 14 -2.772 3.257 -5.920 1.00 0.00 N ATOM 148 CA CYS A 14 -2.050 4.517 -5.794 1.00 0.00 C ATOM 149 C CYS A 14 -2.972 5.624 -5.290 1.00 0.00 C ATOM 150 O CYS A 14 -4.196 5.500 -5.347 1.00 0.00 O ATOM 151 CB CYS A 14 -1.442 4.919 -7.139 1.00 0.00 C ATOM 152 SG CYS A 14 -0.459 3.605 -7.932 1.00 0.00 S ATOM 0 H CYS A 14 -3.440 3.230 -6.690 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.249 4.376 -5.069 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.244 5.216 -7.814 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.809 5.794 -6.993 1.00 0.00 H new ATOM 157 N ARG A 15 -2.376 6.705 -4.797 1.00 0.00 N ATOM 158 CA ARG A 15 -3.143 7.832 -4.282 1.00 0.00 C ATOM 159 C ARG A 15 -2.332 9.122 -4.358 1.00 0.00 C ATOM 160 O ARG A 15 -1.214 9.135 -4.873 1.00 0.00 O ATOM 161 CB ARG A 15 -3.569 7.570 -2.836 1.00 0.00 C ATOM 162 CG ARG A 15 -4.712 6.576 -2.709 1.00 0.00 C ATOM 163 CD ARG A 15 -5.226 6.499 -1.280 1.00 0.00 C ATOM 164 NE ARG A 15 -6.037 5.306 -1.053 1.00 0.00 N ATOM 165 CZ ARG A 15 -5.526 4.092 -0.878 1.00 0.00 C ATOM 166 NH1 ARG A 15 -4.213 3.913 -0.902 1.00 0.00 N ATOM 167 NH2 ARG A 15 -6.330 3.056 -0.677 1.00 0.00 N ATOM 0 H ARG A 15 -1.364 6.824 -4.744 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.033 7.945 -4.901 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.711 7.198 -2.275 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.866 8.513 -2.377 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.525 6.867 -3.374 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.376 5.590 -3.030 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.382 6.500 -0.591 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.818 7.387 -1.060 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.051 5.410 -1.027 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.593 4.708 -1.055 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.823 2.980 -0.767 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.341 3.191 -0.657 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.937 2.124 -0.543 1.00 0.00 H new ATOM 181 N GLY A 16 -2.903 10.207 -3.843 1.00 0.00 N ATOM 182 CA GLY A 16 -2.219 11.486 -3.863 1.00 0.00 C ATOM 183 C GLY A 16 -1.837 11.917 -5.265 1.00 0.00 C ATOM 184 O GLY A 16 -0.724 12.389 -5.496 1.00 0.00 O ATOM 0 H GLY A 16 -3.827 10.222 -3.412 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.861 12.245 -3.415 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.321 11.424 -3.248 1.00 0.00 H new ATOM 188 N GLY A 17 -2.761 11.753 -6.207 1.00 0.00 N ATOM 189 CA GLY A 17 -2.495 12.131 -7.582 1.00 0.00 C ATOM 190 C GLY A 17 -1.730 11.064 -8.339 1.00 0.00 C ATOM 191 O GLY A 17 -1.481 11.200 -9.538 1.00 0.00 O ATOM 0 H GLY A 17 -3.690 11.365 -6.042 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.439 12.327 -8.091 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.926 13.061 -7.596 1.00 0.00 H new ATOM 195 N LEU A 18 -1.353 10.000 -7.639 1.00 0.00 N ATOM 196 CA LEU A 18 -0.610 8.905 -8.253 1.00 0.00 C ATOM 197 C LEU A 18 -1.557 7.877 -8.863 1.00 0.00 C ATOM 198 O LEU A 18 -2.710 7.755 -8.446 1.00 0.00 O ATOM 199 CB LEU A 18 0.293 8.231 -7.217 1.00 0.00 C ATOM 200 CG LEU A 18 1.252 9.153 -6.462 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.060 8.363 -5.444 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.174 9.874 -7.434 1.00 0.00 C ATOM 0 H LEU A 18 -1.549 9.872 -6.646 1.00 0.00 H new ATOM 0 HA LEU A 18 0.007 9.320 -9.050 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.339 7.723 -6.489 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.880 7.463 -7.721 1.00 0.00 H new ATOM 0 HG LEU A 18 0.664 9.900 -5.928 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.737 9.035 -4.916 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.385 7.893 -4.729 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.638 7.594 -5.956 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.849 10.526 -6.880 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.755 9.142 -7.995 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.579 10.472 -8.125 1.00 0.00 H new ATOM 214 N CYS A 19 -1.064 7.138 -9.851 1.00 0.00 N ATOM 215 CA CYS A 19 -1.865 6.120 -10.519 1.00 0.00 C ATOM 216 C CYS A 19 -1.008 4.915 -10.896 1.00 0.00 C ATOM 217 O CYS A 19 0.199 5.038 -11.103 1.00 0.00 O ATOM 218 CB CYS A 19 -2.528 6.700 -11.770 1.00 0.00 C ATOM 219 SG CYS A 19 -3.800 7.957 -11.422 1.00 0.00 S ATOM 0 H CYS A 19 -0.112 7.226 -10.207 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.640 5.791 -9.826 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.759 7.142 -12.404 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.981 5.887 -12.338 1.00 0.00 H new ATOM 224 N CYS A 20 -1.642 3.750 -10.985 1.00 0.00 N ATOM 225 CA CYS A 20 -0.939 2.522 -11.338 1.00 0.00 C ATOM 226 C CYS A 20 -0.495 2.549 -12.797 1.00 0.00 C ATOM 227 O CYS A 20 -1.322 2.589 -13.708 1.00 0.00 O ATOM 228 CB CYS A 20 -1.836 1.307 -11.088 1.00 0.00 C ATOM 229 SG CYS A 20 -0.925 -0.252 -10.849 1.00 0.00 S ATOM 0 H CYS A 20 -2.641 3.631 -10.818 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.052 2.447 -10.709 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.449 1.496 -10.207 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.517 1.192 -11.931 1.00 0.00 H new ATOM 234 N SER A 21 0.817 2.527 -13.011 1.00 0.00 N ATOM 235 CA SER A 21 1.372 2.553 -14.359 1.00 0.00 C ATOM 236 C SER A 21 1.326 1.166 -14.993 1.00 0.00 C ATOM 237 O SER A 21 0.953 0.188 -14.344 1.00 0.00 O ATOM 238 CB SER A 21 2.813 3.065 -14.331 1.00 0.00 C ATOM 239 OG SER A 21 3.707 2.049 -13.910 1.00 0.00 O ATOM 0 H SER A 21 1.515 2.491 -12.268 1.00 0.00 H new ATOM 0 HA SER A 21 0.765 3.229 -14.961 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.097 3.416 -15.323 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.886 3.919 -13.658 1.00 0.00 H new ATOM 0 HG SER A 21 4.622 2.401 -13.902 1.00 0.00 H new ATOM 245 N GLN A 22 1.706 1.089 -16.264 1.00 0.00 N ATOM 246 CA GLN A 22 1.708 -0.178 -16.985 1.00 0.00 C ATOM 247 C GLN A 22 2.779 -1.115 -16.437 1.00 0.00 C ATOM 248 O GLN A 22 2.811 -2.300 -16.771 1.00 0.00 O ATOM 249 CB GLN A 22 1.938 0.062 -18.478 1.00 0.00 C ATOM 250 CG GLN A 22 1.565 -1.127 -19.350 1.00 0.00 C ATOM 251 CD GLN A 22 2.576 -1.384 -20.450 1.00 0.00 C ATOM 252 OE1 GLN A 22 3.780 -1.454 -20.199 1.00 0.00 O ATOM 253 NE2 GLN A 22 2.092 -1.527 -21.678 1.00 0.00 N ATOM 0 H GLN A 22 2.016 1.889 -16.816 1.00 0.00 H new ATOM 0 HA GLN A 22 0.735 -0.649 -16.845 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.357 0.929 -18.792 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.988 0.306 -18.641 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.478 -2.017 -18.727 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.586 -0.953 -19.795 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.087 -1.462 -21.841 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.725 -1.702 -22.458 1.00 0.00 H new ATOM 262 N TYR A 23 3.654 -0.577 -15.595 1.00 0.00 N ATOM 263 CA TYR A 23 4.729 -1.364 -15.003 1.00 0.00 C ATOM 264 C TYR A 23 4.445 -1.656 -13.533 1.00 0.00 C ATOM 265 O TYR A 23 5.311 -2.138 -12.805 1.00 0.00 O ATOM 266 CB TYR A 23 6.063 -0.629 -15.140 1.00 0.00 C ATOM 267 CG TYR A 23 6.556 -0.531 -16.566 1.00 0.00 C ATOM 268 CD1 TYR A 23 6.189 0.536 -17.377 1.00 0.00 C ATOM 269 CD2 TYR A 23 7.390 -1.504 -17.102 1.00 0.00 C ATOM 270 CE1 TYR A 23 6.637 0.630 -18.680 1.00 0.00 C ATOM 271 CE2 TYR A 23 7.844 -1.418 -18.404 1.00 0.00 C ATOM 272 CZ TYR A 23 7.464 -0.349 -19.190 1.00 0.00 C ATOM 273 OH TYR A 23 7.914 -0.259 -20.487 1.00 0.00 O ATOM 0 H TYR A 23 3.640 0.401 -15.307 1.00 0.00 H new ATOM 0 HA TYR A 23 4.788 -2.312 -15.538 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.958 0.376 -14.731 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.814 -1.142 -14.539 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.542 1.305 -16.981 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.689 -2.342 -16.490 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.341 1.466 -19.297 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.493 -2.183 -18.805 1.00 0.00 H new ATOM 0 HH TYR A 23 8.487 -1.028 -20.689 1.00 0.00 H new ATOM 283 N GLY A 24 3.222 -1.359 -13.103 1.00 0.00 N ATOM 284 CA GLY A 24 2.843 -1.595 -11.722 1.00 0.00 C ATOM 285 C GLY A 24 3.463 -0.591 -10.771 1.00 0.00 C ATOM 286 O GLY A 24 3.484 -0.805 -9.558 1.00 0.00 O ATOM 0 H GLY A 24 2.487 -0.959 -13.687 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.757 -1.552 -11.634 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.147 -2.601 -11.432 1.00 0.00 H new ATOM 290 N TYR A 25 3.971 0.506 -11.320 1.00 0.00 N ATOM 291 CA TYR A 25 4.599 1.545 -10.513 1.00 0.00 C ATOM 292 C TYR A 25 3.725 2.795 -10.457 1.00 0.00 C ATOM 293 O TYR A 25 3.252 3.282 -11.484 1.00 0.00 O ATOM 294 CB TYR A 25 5.976 1.897 -11.077 1.00 0.00 C ATOM 295 CG TYR A 25 6.935 0.729 -11.107 1.00 0.00 C ATOM 296 CD1 TYR A 25 7.128 -0.067 -9.985 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.648 0.419 -12.259 1.00 0.00 C ATOM 298 CE1 TYR A 25 8.003 -1.135 -10.008 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.525 -0.648 -12.292 1.00 0.00 C ATOM 300 CZ TYR A 25 8.699 -1.421 -11.163 1.00 0.00 C ATOM 301 OH TYR A 25 9.571 -2.485 -11.191 1.00 0.00 O ATOM 0 H TYR A 25 3.960 0.699 -12.322 1.00 0.00 H new ATOM 0 HA TYR A 25 4.717 1.160 -9.500 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.857 2.284 -12.089 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.411 2.698 -10.479 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.584 0.153 -9.078 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.514 1.023 -13.144 1.00 0.00 H new ATOM 0 HE1 TYR A 25 8.141 -1.743 -9.126 1.00 0.00 H new ATOM 0 HE2 TYR A 25 9.071 -0.875 -13.196 1.00 0.00 H new ATOM 0 HH TYR A 25 9.979 -2.550 -12.079 1.00 0.00 H new ATOM 311 N CYS A 26 3.515 3.309 -9.250 1.00 0.00 N ATOM 312 CA CYS A 26 2.699 4.501 -9.058 1.00 0.00 C ATOM 313 C CYS A 26 3.387 5.732 -9.642 1.00 0.00 C ATOM 314 O CYS A 26 4.574 5.960 -9.411 1.00 0.00 O ATOM 315 CB CYS A 26 2.419 4.719 -7.569 1.00 0.00 C ATOM 316 SG CYS A 26 1.209 3.555 -6.863 1.00 0.00 S ATOM 0 H CYS A 26 3.899 2.918 -8.390 1.00 0.00 H new ATOM 0 HA CYS A 26 1.754 4.352 -9.581 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.355 4.632 -7.018 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.056 5.737 -7.423 1.00 0.00 H new ATOM 321 N GLY A 27 2.632 6.522 -10.400 1.00 0.00 N ATOM 322 CA GLY A 27 3.186 7.719 -11.005 1.00 0.00 C ATOM 323 C GLY A 27 2.115 8.713 -11.407 1.00 0.00 C ATOM 324 O GLY A 27 0.930 8.383 -11.434 1.00 0.00 O ATOM 0 H GLY A 27 1.647 6.354 -10.606 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.872 8.193 -10.303 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.769 7.442 -11.883 1.00 0.00 H new ATOM 328 N SER A 28 2.532 9.936 -11.718 1.00 0.00 N ATOM 329 CA SER A 28 1.600 10.984 -12.115 1.00 0.00 C ATOM 330 C SER A 28 1.615 11.181 -13.628 1.00 0.00 C ATOM 331 O SER A 28 2.445 10.607 -14.332 1.00 0.00 O ATOM 332 CB SER A 28 1.949 12.299 -11.416 1.00 0.00 C ATOM 333 OG SER A 28 3.338 12.381 -11.148 1.00 0.00 O ATOM 0 H SER A 28 3.510 10.225 -11.703 1.00 0.00 H new ATOM 0 HA SER A 28 0.598 10.676 -11.816 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.646 13.139 -12.042 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.390 12.378 -10.484 1.00 0.00 H new ATOM 0 HG SER A 28 3.536 13.231 -10.703 1.00 0.00 H new ATOM 339 N GLY A 29 0.689 11.997 -14.122 1.00 0.00 N ATOM 340 CA GLY A 29 0.612 12.255 -15.548 1.00 0.00 C ATOM 341 C GLY A 29 -0.511 11.488 -16.217 1.00 0.00 C ATOM 342 O GLY A 29 -1.060 10.573 -15.604 1.00 0.00 O ATOM 0 H GLY A 29 -0.009 12.484 -13.560 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.467 13.323 -15.713 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.560 11.986 -16.014 1.00 0.00 H new ATOM 346 N PRO A 30 -0.841 11.877 -17.478 1.00 0.00 N ATOM 347 CA PRO A 30 -1.905 11.212 -18.212 1.00 0.00 C ATOM 348 C PRO A 30 -1.448 9.841 -18.717 1.00 0.00 C ATOM 349 O PRO A 30 -2.249 8.970 -19.057 1.00 0.00 O ATOM 350 CB PRO A 30 -2.265 12.169 -19.336 1.00 0.00 C ATOM 351 CG PRO A 30 -1.084 13.117 -19.470 1.00 0.00 C ATOM 352 CD PRO A 30 -0.214 12.956 -18.235 1.00 0.00 C ATOM 0 HA PRO A 30 -2.776 11.001 -17.592 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.441 11.630 -20.267 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.180 12.715 -19.106 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.513 12.891 -20.371 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.430 14.147 -19.562 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.813 12.707 -18.504 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.177 13.878 -17.654 1.00 0.00 H new ATOM 360 N LYS A 31 -0.132 9.668 -18.758 1.00 0.00 N ATOM 361 CA LYS A 31 0.462 8.417 -19.214 1.00 0.00 C ATOM 362 C LYS A 31 0.458 7.375 -18.100 1.00 0.00 C ATOM 363 O LYS A 31 0.795 6.212 -18.324 1.00 0.00 O ATOM 364 CB LYS A 31 1.894 8.655 -19.699 1.00 0.00 C ATOM 365 CG LYS A 31 2.379 7.616 -20.695 1.00 0.00 C ATOM 366 CD LYS A 31 3.633 6.913 -20.202 1.00 0.00 C ATOM 367 CE LYS A 31 4.824 7.858 -20.164 1.00 0.00 C ATOM 368 NZ LYS A 31 6.117 7.122 -20.207 1.00 0.00 N ATOM 0 H LYS A 31 0.545 10.379 -18.481 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.138 8.040 -20.042 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.954 9.642 -20.158 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.564 8.662 -18.839 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.593 6.881 -20.867 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.582 8.096 -21.652 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.456 6.508 -19.205 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.858 6.069 -20.854 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.769 8.546 -21.008 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.780 8.462 -19.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.904 7.801 -20.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.181 6.484 -19.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.171 6.566 -21.084 1.00 0.00 H new ATOM 382 N TYR A 32 0.074 7.799 -16.901 1.00 0.00 N ATOM 383 CA TYR A 32 0.027 6.902 -15.753 1.00 0.00 C ATOM 384 C TYR A 32 -1.395 6.781 -15.213 1.00 0.00 C ATOM 385 O TYR A 32 -1.791 5.733 -14.703 1.00 0.00 O ATOM 386 CB TYR A 32 0.962 7.402 -14.650 1.00 0.00 C ATOM 387 CG TYR A 32 2.429 7.231 -14.976 1.00 0.00 C ATOM 388 CD1 TYR A 32 3.005 7.900 -16.048 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.238 6.401 -14.210 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.345 7.745 -16.350 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.579 6.242 -14.503 1.00 0.00 C ATOM 392 CZ TYR A 32 5.127 6.916 -15.574 1.00 0.00 C ATOM 393 OH TYR A 32 6.462 6.760 -15.870 1.00 0.00 O ATOM 0 H TYR A 32 -0.209 8.758 -16.699 1.00 0.00 H new ATOM 0 HA TYR A 32 0.357 5.916 -16.081 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.760 8.457 -14.465 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.739 6.868 -13.726 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.396 8.552 -16.656 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.812 5.871 -13.371 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.777 8.270 -17.189 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.194 5.594 -13.897 1.00 0.00 H new ATOM 0 HH TYR A 32 6.870 6.144 -15.227 1.00 0.00 H new ATOM 403 N CYS A 33 -2.158 7.862 -15.330 1.00 0.00 N ATOM 404 CA CYS A 33 -3.537 7.880 -14.856 1.00 0.00 C ATOM 405 C CYS A 33 -4.505 7.542 -15.985 1.00 0.00 C ATOM 406 O CYS A 33 -5.575 6.980 -15.752 1.00 0.00 O ATOM 407 CB CYS A 33 -3.878 9.251 -14.269 1.00 0.00 C ATOM 408 SG CYS A 33 -3.301 9.494 -12.559 1.00 0.00 S ATOM 0 H CYS A 33 -1.845 8.738 -15.749 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.638 7.124 -14.078 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.441 10.024 -14.901 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.959 9.388 -14.299 1.00 0.00 H new ATOM 413 N ALA A 34 -4.122 7.889 -17.210 1.00 0.00 N ATOM 414 CA ALA A 34 -4.954 7.620 -18.376 1.00 0.00 C ATOM 415 C ALA A 34 -6.217 8.475 -18.357 1.00 0.00 C ATOM 416 O ALA A 34 -7.310 7.992 -18.656 1.00 0.00 O ATOM 417 CB ALA A 34 -5.315 6.143 -18.438 1.00 0.00 C ATOM 0 H ALA A 34 -3.240 8.357 -17.420 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.383 7.880 -19.267 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.937 5.957 -19.314 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.404 5.548 -18.506 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.863 5.864 -17.538 1.00 0.00 H new ATOM 423 N HIS A 35 -6.060 9.747 -18.003 1.00 0.00 N ATOM 424 CA HIS A 35 -7.189 10.669 -17.946 1.00 0.00 C ATOM 425 C HIS A 35 -6.730 12.105 -18.180 1.00 0.00 C ATOM 426 O HIS A 35 -7.025 12.699 -19.218 1.00 0.00 O ATOM 427 CB HIS A 35 -7.894 10.561 -16.593 1.00 0.00 C ATOM 428 CG HIS A 35 -9.179 11.328 -16.525 1.00 0.00 C ATOM 429 ND1 HIS A 35 -10.414 10.745 -16.715 1.00 0.00 N ATOM 430 CD2 HIS A 35 -9.416 12.638 -16.285 1.00 0.00 C ATOM 431 CE1 HIS A 35 -11.355 11.664 -16.596 1.00 0.00 C ATOM 432 NE2 HIS A 35 -10.776 12.822 -16.334 1.00 0.00 N ATOM 0 H HIS A 35 -5.163 10.162 -17.752 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.889 10.397 -18.736 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.095 9.511 -16.380 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.223 10.922 -15.813 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -8.674 13.398 -16.091 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.417 11.497 -16.696 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -11.260 13.708 -16.191 1.00 0.00 H new TER 441 HIS A 35