USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 335 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 33 THR OG1 : rot 109:sc= 1.02 USER MOD Set 1.2: A 35 THR OG1 : rot 99:sc= 1.48 USER MOD Set 1.3: A 37 HIS : no HE2:sc= -4.23! K(o=-1.7!,f=-0.52) USER MOD Single : A 1 GLY N :NH3+ -121:sc= 0.105 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 71:sc= 0.0883 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 10:sc= 0.752 USER MOD Single : A 21 THR OG1 : rot 180:sc=0.000357 USER MOD Single : A 22 MET CE :methyl -117:sc= -0.132 (180deg=-0.647) USER MOD Single : A 26 LYS NZ :NH3+ -129:sc= -0.302 (180deg=-1.26) USER MOD Single : A 27 TYR OH : rot 30:sc= -0.0324 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HE2:sc= -0.268 X(o=-0.27,f=0.025) USER MOD Single : A 32 ASN : amide:sc= -0.123 K(o=-0.12,f=-3.7!) USER MOD Single : A 34 ASN : amide:sc= -0.053 K(o=-0.053,f=-0.85!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00324 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -7.77! C(o=-7.8!,f=-12!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 54:sc= 0.862 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.352 -7.659 -16.127 1.00 0.00 N ATOM 2 CA GLY A 1 -7.418 -6.642 -17.161 1.00 0.00 C ATOM 3 C GLY A 1 -7.059 -5.264 -16.643 1.00 0.00 C ATOM 4 O GLY A 1 -6.805 -5.088 -15.452 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.668 -8.392 -16.404 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.050 -7.225 -15.232 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.290 -8.090 -16.004 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.741 -6.909 -17.973 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.424 -6.619 -17.579 1.00 0.00 H new ATOM 8 N SER A 2 -7.035 -4.284 -17.541 1.00 0.00 N ATOM 9 CA SER A 2 -6.700 -2.914 -17.168 1.00 0.00 C ATOM 10 C SER A 2 -7.508 -2.467 -15.954 1.00 0.00 C ATOM 11 O SER A 2 -8.738 -2.525 -15.959 1.00 0.00 O ATOM 12 CB SER A 2 -6.954 -1.967 -18.342 1.00 0.00 C ATOM 13 OG SER A 2 -6.336 -0.710 -18.126 1.00 0.00 O ATOM 0 H SER A 2 -7.243 -4.413 -18.531 1.00 0.00 H new ATOM 0 HA SER A 2 -5.642 -2.883 -16.908 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.571 -2.411 -19.261 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.027 -1.830 -18.477 1.00 0.00 H new ATOM 0 HG SER A 2 -6.512 -0.123 -18.891 1.00 0.00 H new ATOM 19 N SER A 3 -6.808 -2.021 -14.916 1.00 0.00 N ATOM 20 CA SER A 3 -7.459 -1.567 -13.693 1.00 0.00 C ATOM 21 C SER A 3 -6.753 -0.341 -13.124 1.00 0.00 C ATOM 22 O SER A 3 -5.597 -0.069 -13.449 1.00 0.00 O ATOM 23 CB SER A 3 -7.476 -2.688 -12.652 1.00 0.00 C ATOM 24 OG SER A 3 -8.380 -3.715 -13.023 1.00 0.00 O ATOM 0 H SER A 3 -5.790 -1.964 -14.898 1.00 0.00 H new ATOM 0 HA SER A 3 -8.485 -1.293 -13.938 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.474 -3.103 -12.543 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.760 -2.283 -11.681 1.00 0.00 H new ATOM 0 HG SER A 3 -8.016 -4.211 -13.786 1.00 0.00 H new ATOM 30 N GLY A 4 -7.457 0.399 -12.273 1.00 0.00 N ATOM 31 CA GLY A 4 -6.883 1.589 -11.672 1.00 0.00 C ATOM 32 C GLY A 4 -5.743 1.267 -10.726 1.00 0.00 C ATOM 33 O GLY A 4 -5.460 0.100 -10.458 1.00 0.00 O ATOM 0 H GLY A 4 -8.415 0.196 -11.989 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.522 2.252 -12.458 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.659 2.130 -11.130 1.00 0.00 H new ATOM 37 N SER A 5 -5.085 2.306 -10.221 1.00 0.00 N ATOM 38 CA SER A 5 -3.965 2.129 -9.304 1.00 0.00 C ATOM 39 C SER A 5 -4.325 1.150 -8.189 1.00 0.00 C ATOM 40 O SER A 5 -3.701 0.098 -8.046 1.00 0.00 O ATOM 41 CB SER A 5 -3.553 3.473 -8.702 1.00 0.00 C ATOM 42 OG SER A 5 -2.833 4.253 -9.641 1.00 0.00 O ATOM 0 H SER A 5 -5.308 3.279 -10.431 1.00 0.00 H new ATOM 0 HA SER A 5 -3.127 1.719 -9.869 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.440 4.017 -8.377 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.939 3.306 -7.817 1.00 0.00 H new ATOM 0 HG SER A 5 -2.583 5.108 -9.233 1.00 0.00 H new ATOM 48 N SER A 6 -5.336 1.504 -7.403 1.00 0.00 N ATOM 49 CA SER A 6 -5.779 0.659 -6.299 1.00 0.00 C ATOM 50 C SER A 6 -6.539 -0.558 -6.817 1.00 0.00 C ATOM 51 O SER A 6 -6.992 -0.580 -7.960 1.00 0.00 O ATOM 52 CB SER A 6 -6.663 1.458 -5.341 1.00 0.00 C ATOM 53 OG SER A 6 -6.002 2.628 -4.892 1.00 0.00 O ATOM 0 H SER A 6 -5.864 2.370 -7.509 1.00 0.00 H new ATOM 0 HA SER A 6 -4.896 0.312 -5.762 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.592 1.731 -5.841 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.931 0.838 -4.486 1.00 0.00 H new ATOM 0 HG SER A 6 -6.589 3.122 -4.282 1.00 0.00 H new ATOM 59 N GLY A 7 -6.675 -1.569 -5.965 1.00 0.00 N ATOM 60 CA GLY A 7 -7.381 -2.776 -6.353 1.00 0.00 C ATOM 61 C GLY A 7 -6.614 -4.035 -6.001 1.00 0.00 C ATOM 62 O GLY A 7 -7.208 -5.046 -5.626 1.00 0.00 O ATOM 0 H GLY A 7 -6.309 -1.574 -5.013 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.354 -2.798 -5.862 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.566 -2.755 -7.427 1.00 0.00 H new ATOM 66 N GLU A 8 -5.292 -3.975 -6.122 1.00 0.00 N ATOM 67 CA GLU A 8 -4.444 -5.121 -5.815 1.00 0.00 C ATOM 68 C GLU A 8 -4.203 -5.232 -4.313 1.00 0.00 C ATOM 69 O GLU A 8 -3.342 -4.549 -3.759 1.00 0.00 O ATOM 70 CB GLU A 8 -3.107 -5.006 -6.550 1.00 0.00 C ATOM 71 CG GLU A 8 -3.105 -5.669 -7.917 1.00 0.00 C ATOM 72 CD GLU A 8 -2.660 -7.117 -7.862 1.00 0.00 C ATOM 73 OE1 GLU A 8 -1.440 -7.366 -7.961 1.00 0.00 O ATOM 74 OE2 GLU A 8 -3.530 -8.001 -7.720 1.00 0.00 O ATOM 0 H GLU A 8 -4.785 -3.145 -6.430 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.958 -6.021 -6.151 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.856 -3.952 -6.666 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.325 -5.454 -5.937 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.107 -5.617 -8.344 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.445 -5.115 -8.584 1.00 0.00 H new ATOM 81 N ASP A 9 -4.969 -6.098 -3.659 1.00 0.00 N ATOM 82 CA ASP A 9 -4.840 -6.301 -2.221 1.00 0.00 C ATOM 83 C ASP A 9 -3.752 -7.324 -1.912 1.00 0.00 C ATOM 84 O ASP A 9 -3.885 -8.128 -0.988 1.00 0.00 O ATOM 85 CB ASP A 9 -6.172 -6.759 -1.626 1.00 0.00 C ATOM 86 CG ASP A 9 -6.142 -6.818 -0.112 1.00 0.00 C ATOM 87 OD1 ASP A 9 -5.827 -5.784 0.516 1.00 0.00 O ATOM 88 OD2 ASP A 9 -6.432 -7.896 0.446 1.00 0.00 O ATOM 0 H ASP A 9 -5.687 -6.671 -4.103 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.558 -5.350 -1.769 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.962 -6.078 -1.944 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.423 -7.744 -2.020 1.00 0.00 H new ATOM 93 N LEU A 10 -2.677 -7.292 -2.692 1.00 0.00 N ATOM 94 CA LEU A 10 -1.566 -8.218 -2.503 1.00 0.00 C ATOM 95 C LEU A 10 -1.239 -8.380 -1.022 1.00 0.00 C ATOM 96 O LEU A 10 -1.535 -7.516 -0.197 1.00 0.00 O ATOM 97 CB LEU A 10 -0.331 -7.724 -3.259 1.00 0.00 C ATOM 98 CG LEU A 10 -0.324 -7.974 -4.768 1.00 0.00 C ATOM 99 CD1 LEU A 10 1.046 -7.665 -5.353 1.00 0.00 C ATOM 100 CD2 LEU A 10 -0.725 -9.410 -5.073 1.00 0.00 C ATOM 0 H LEU A 10 -2.551 -6.634 -3.462 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.862 -9.189 -2.899 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.229 -6.652 -3.088 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.549 -8.201 -2.828 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.053 -7.309 -5.231 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.033 -7.848 -6.427 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.294 -6.620 -5.166 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.794 -8.305 -4.885 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.714 -9.570 -6.151 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.021 -10.093 -4.598 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.728 -9.597 -4.688 1.00 0.00 H new ATOM 112 N PRO A 11 -0.610 -9.513 -0.676 1.00 0.00 N ATOM 113 CA PRO A 11 -0.226 -9.815 0.707 1.00 0.00 C ATOM 114 C PRO A 11 0.905 -8.921 1.202 1.00 0.00 C ATOM 115 O PRO A 11 2.078 -9.289 1.130 1.00 0.00 O ATOM 116 CB PRO A 11 0.236 -11.273 0.637 1.00 0.00 C ATOM 117 CG PRO A 11 0.669 -11.465 -0.775 1.00 0.00 C ATOM 118 CD PRO A 11 -0.226 -10.587 -1.606 1.00 0.00 C ATOM 0 HA PRO A 11 -1.047 -9.647 1.404 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.054 -11.463 1.331 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.571 -11.957 0.900 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.715 -11.188 -0.903 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.577 -12.509 -1.073 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.295 -10.195 -2.480 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.096 -11.132 -1.972 1.00 0.00 H new ATOM 126 N LEU A 12 0.546 -7.744 1.705 1.00 0.00 N ATOM 127 CA LEU A 12 1.532 -6.797 2.214 1.00 0.00 C ATOM 128 C LEU A 12 2.560 -7.500 3.094 1.00 0.00 C ATOM 129 O LEU A 12 2.259 -8.472 3.788 1.00 0.00 O ATOM 130 CB LEU A 12 0.840 -5.687 3.006 1.00 0.00 C ATOM 131 CG LEU A 12 0.056 -4.663 2.183 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.846 -3.834 3.083 1.00 0.00 C ATOM 133 CD2 LEU A 12 1.006 -3.766 1.403 1.00 0.00 C ATOM 0 H LEU A 12 -0.420 -7.423 1.771 1.00 0.00 H new ATOM 0 HA LEU A 12 2.051 -6.358 1.362 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.158 -6.149 3.720 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.596 -5.156 3.585 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.571 -5.200 1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.396 -3.111 2.480 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.550 -4.489 3.596 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.240 -3.306 3.819 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.431 -3.044 0.823 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.659 -3.237 2.097 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.610 -4.374 0.729 1.00 0.00 H new ATOM 145 N PRO A 13 3.804 -6.999 3.069 1.00 0.00 N ATOM 146 CA PRO A 13 4.901 -7.562 3.861 1.00 0.00 C ATOM 147 C PRO A 13 4.726 -7.311 5.355 1.00 0.00 C ATOM 148 O PRO A 13 3.881 -6.525 5.782 1.00 0.00 O ATOM 149 CB PRO A 13 6.134 -6.823 3.336 1.00 0.00 C ATOM 150 CG PRO A 13 5.605 -5.536 2.802 1.00 0.00 C ATOM 151 CD PRO A 13 4.235 -5.843 2.265 1.00 0.00 C ATOM 0 HA PRO A 13 4.962 -8.646 3.760 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.862 -6.653 4.130 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.638 -7.397 2.559 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.557 -4.779 3.585 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.252 -5.143 2.018 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.558 -4.997 2.383 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.264 -6.082 1.202 1.00 0.00 H new ATOM 159 N PRO A 14 5.542 -7.996 6.170 1.00 0.00 N ATOM 160 CA PRO A 14 5.496 -7.863 7.629 1.00 0.00 C ATOM 161 C PRO A 14 6.000 -6.504 8.103 1.00 0.00 C ATOM 162 O PRO A 14 7.194 -6.215 8.033 1.00 0.00 O ATOM 163 CB PRO A 14 6.425 -8.977 8.116 1.00 0.00 C ATOM 164 CG PRO A 14 7.363 -9.211 6.983 1.00 0.00 C ATOM 165 CD PRO A 14 6.572 -8.952 5.730 1.00 0.00 C ATOM 0 HA PRO A 14 4.479 -7.939 8.013 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.960 -8.680 9.018 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.866 -9.880 8.360 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.224 -8.546 7.045 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.747 -10.231 6.998 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.196 -8.535 4.940 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.129 -9.867 5.337 1.00 0.00 H new ATOM 173 N GLY A 15 5.082 -5.673 8.588 1.00 0.00 N ATOM 174 CA GLY A 15 5.453 -4.355 9.068 1.00 0.00 C ATOM 175 C GLY A 15 4.696 -3.247 8.363 1.00 0.00 C ATOM 176 O GLY A 15 4.730 -2.094 8.790 1.00 0.00 O ATOM 0 H GLY A 15 4.088 -5.890 8.657 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.263 -4.295 10.140 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.523 -4.208 8.925 1.00 0.00 H new ATOM 180 N TRP A 16 4.012 -3.597 7.279 1.00 0.00 N ATOM 181 CA TRP A 16 3.245 -2.622 6.513 1.00 0.00 C ATOM 182 C TRP A 16 1.771 -2.663 6.901 1.00 0.00 C ATOM 183 O TRP A 16 1.294 -3.650 7.461 1.00 0.00 O ATOM 184 CB TRP A 16 3.397 -2.888 5.014 1.00 0.00 C ATOM 185 CG TRP A 16 4.707 -2.416 4.458 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.953 -2.841 4.822 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.900 -1.429 3.439 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.909 -2.176 4.091 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.288 -1.305 3.236 1.00 0.00 C ATOM 190 CE3 TRP A 16 4.034 -0.638 2.678 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.828 -0.423 2.303 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.571 0.237 1.753 1.00 0.00 C ATOM 193 CH2 TRP A 16 5.958 0.338 1.572 1.00 0.00 C ATOM 0 H TRP A 16 3.973 -4.548 6.911 1.00 0.00 H new ATOM 0 HA TRP A 16 3.634 -1.630 6.741 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.296 -3.958 4.830 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.585 -2.395 4.480 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.157 -3.589 5.573 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.917 -2.310 4.172 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.965 -0.710 2.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.896 -0.343 2.162 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.912 0.853 1.160 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.347 1.031 0.840 1.00 0.00 H new ATOM 204 N SER A 17 1.054 -1.585 6.600 1.00 0.00 N ATOM 205 CA SER A 17 -0.366 -1.497 6.921 1.00 0.00 C ATOM 206 C SER A 17 -1.067 -0.492 6.012 1.00 0.00 C ATOM 207 O SER A 17 -0.634 0.653 5.882 1.00 0.00 O ATOM 208 CB SER A 17 -0.555 -1.096 8.385 1.00 0.00 C ATOM 209 OG SER A 17 -0.158 -2.142 9.255 1.00 0.00 O ATOM 0 H SER A 17 1.433 -0.760 6.134 1.00 0.00 H new ATOM 0 HA SER A 17 -0.812 -2.479 6.760 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.028 -0.200 8.598 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.601 -0.846 8.565 1.00 0.00 H new ATOM 0 HG SER A 17 0.302 -2.838 8.741 1.00 0.00 H new ATOM 215 N VAL A 18 -2.155 -0.929 5.386 1.00 0.00 N ATOM 216 CA VAL A 18 -2.918 -0.068 4.489 1.00 0.00 C ATOM 217 C VAL A 18 -4.040 0.643 5.235 1.00 0.00 C ATOM 218 O VAL A 18 -4.587 0.118 6.205 1.00 0.00 O ATOM 219 CB VAL A 18 -3.520 -0.870 3.320 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.595 -1.821 3.822 1.00 0.00 C ATOM 221 CG2 VAL A 18 -4.080 0.070 2.262 1.00 0.00 C ATOM 0 H VAL A 18 -2.528 -1.873 5.483 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.224 0.672 4.092 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.728 -1.464 2.864 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.009 -2.379 2.982 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.160 -2.516 4.540 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.389 -1.251 4.305 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.501 -0.513 1.443 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.859 0.692 2.703 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.281 0.706 1.881 1.00 0.00 H new ATOM 231 N ASP A 19 -4.382 1.842 4.776 1.00 0.00 N ATOM 232 CA ASP A 19 -5.442 2.627 5.398 1.00 0.00 C ATOM 233 C ASP A 19 -6.087 3.568 4.386 1.00 0.00 C ATOM 234 O ASP A 19 -5.409 4.134 3.528 1.00 0.00 O ATOM 235 CB ASP A 19 -4.887 3.428 6.576 1.00 0.00 C ATOM 236 CG ASP A 19 -4.898 2.638 7.870 1.00 0.00 C ATOM 237 OD1 ASP A 19 -5.972 2.122 8.241 1.00 0.00 O ATOM 238 OD2 ASP A 19 -3.831 2.537 8.513 1.00 0.00 O ATOM 0 H ASP A 19 -3.940 2.292 3.974 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.204 1.938 5.763 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.866 3.738 6.352 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.476 4.336 6.703 1.00 0.00 H new ATOM 243 N TRP A 20 -7.402 3.728 4.490 1.00 0.00 N ATOM 244 CA TRP A 20 -8.139 4.600 3.583 1.00 0.00 C ATOM 245 C TRP A 20 -8.340 5.981 4.197 1.00 0.00 C ATOM 246 O TRP A 20 -8.822 6.107 5.323 1.00 0.00 O ATOM 247 CB TRP A 20 -9.495 3.980 3.236 1.00 0.00 C ATOM 248 CG TRP A 20 -9.389 2.794 2.326 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.441 2.801 0.961 1.00 0.00 C ATOM 250 CD2 TRP A 20 -9.218 1.427 2.716 1.00 0.00 C ATOM 251 NE1 TRP A 20 -9.312 1.521 0.480 1.00 0.00 N ATOM 252 CE2 TRP A 20 -9.172 0.660 1.535 1.00 0.00 C ATOM 253 CE3 TRP A 20 -9.097 0.777 3.946 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -9.012 -0.723 1.552 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -8.938 -0.596 3.962 1.00 0.00 C ATOM 256 CH2 TRP A 20 -8.896 -1.334 2.772 1.00 0.00 C ATOM 0 H TRP A 20 -7.979 3.266 5.193 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.553 4.711 2.670 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -9.995 3.679 4.156 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.122 4.736 2.764 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.565 3.683 0.350 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.319 1.255 -0.505 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.127 1.337 4.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.980 -1.294 0.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.845 -1.109 4.908 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.770 -2.406 2.818 1.00 0.00 H new ATOM 267 N THR A 21 -7.968 7.016 3.451 1.00 0.00 N ATOM 268 CA THR A 21 -8.106 8.387 3.923 1.00 0.00 C ATOM 269 C THR A 21 -9.544 8.875 3.783 1.00 0.00 C ATOM 270 O THR A 21 -10.349 8.268 3.077 1.00 0.00 O ATOM 271 CB THR A 21 -7.175 9.343 3.152 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.562 9.399 1.775 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.727 8.892 3.261 1.00 0.00 C ATOM 0 H THR A 21 -7.568 6.930 2.516 1.00 0.00 H new ATOM 0 HA THR A 21 -7.825 8.388 4.976 1.00 0.00 H new ATOM 0 HB THR A 21 -7.263 10.336 3.593 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.967 10.010 1.292 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.089 9.582 2.709 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.428 8.880 4.309 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.625 7.890 2.843 1.00 0.00 H new ATOM 281 N MET A 22 -9.859 9.973 4.460 1.00 0.00 N ATOM 282 CA MET A 22 -11.201 10.543 4.409 1.00 0.00 C ATOM 283 C MET A 22 -11.735 10.550 2.981 1.00 0.00 C ATOM 284 O MET A 22 -12.793 9.986 2.701 1.00 0.00 O ATOM 285 CB MET A 22 -11.196 11.966 4.971 1.00 0.00 C ATOM 286 CG MET A 22 -11.268 12.020 6.488 1.00 0.00 C ATOM 287 SD MET A 22 -9.829 11.275 7.279 1.00 0.00 S ATOM 288 CE MET A 22 -10.452 9.634 7.637 1.00 0.00 C ATOM 0 H MET A 22 -9.204 10.486 5.050 1.00 0.00 H new ATOM 0 HA MET A 22 -11.856 9.921 5.020 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.291 12.475 4.640 1.00 0.00 H new ATOM 0 HB3 MET A 22 -12.041 12.515 4.555 1.00 0.00 H new ATOM 0 HG2 MET A 22 -11.356 13.059 6.807 1.00 0.00 H new ATOM 0 HG3 MET A 22 -12.169 11.506 6.824 1.00 0.00 H new ATOM 0 HE1 MET A 22 -10.466 9.477 8.716 1.00 0.00 H new ATOM 0 HE2 MET A 22 -11.463 9.535 7.243 1.00 0.00 H new ATOM 0 HE3 MET A 22 -9.806 8.890 7.171 1.00 0.00 H new ATOM 298 N ARG A 23 -10.997 11.192 2.081 1.00 0.00 N ATOM 299 CA ARG A 23 -11.398 11.273 0.682 1.00 0.00 C ATOM 300 C ARG A 23 -11.835 9.907 0.161 1.00 0.00 C ATOM 301 O ARG A 23 -12.875 9.781 -0.484 1.00 0.00 O ATOM 302 CB ARG A 23 -10.247 11.811 -0.170 1.00 0.00 C ATOM 303 CG ARG A 23 -10.704 12.498 -1.447 1.00 0.00 C ATOM 304 CD ARG A 23 -11.292 11.503 -2.435 1.00 0.00 C ATOM 305 NE ARG A 23 -11.431 12.076 -3.771 1.00 0.00 N ATOM 306 CZ ARG A 23 -12.260 11.598 -4.693 1.00 0.00 C ATOM 307 NH1 ARG A 23 -13.020 10.546 -4.424 1.00 0.00 N ATOM 308 NH2 ARG A 23 -12.330 12.174 -5.887 1.00 0.00 N ATOM 0 H ARG A 23 -10.118 11.663 2.296 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.244 11.957 0.612 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.665 12.516 0.424 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.582 10.987 -0.429 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.448 13.257 -1.207 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.860 13.013 -1.906 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.654 10.620 -2.484 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.268 11.172 -2.079 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.861 12.887 -4.009 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.969 10.101 -3.507 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.655 10.181 -5.134 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.747 12.984 -6.097 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.967 11.806 -6.594 1.00 0.00 H new ATOM 322 N GLY A 24 -11.030 8.886 0.446 1.00 0.00 N ATOM 323 CA GLY A 24 -11.351 7.543 -0.002 1.00 0.00 C ATOM 324 C GLY A 24 -10.206 6.896 -0.757 1.00 0.00 C ATOM 325 O GLY A 24 -10.421 6.005 -1.579 1.00 0.00 O ATOM 0 H GLY A 24 -10.163 8.965 0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.608 6.927 0.860 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.232 7.578 -0.643 1.00 0.00 H new ATOM 329 N ARG A 25 -8.987 7.345 -0.479 1.00 0.00 N ATOM 330 CA ARG A 25 -7.805 6.805 -1.140 1.00 0.00 C ATOM 331 C ARG A 25 -7.105 5.782 -0.251 1.00 0.00 C ATOM 332 O ARG A 25 -6.999 5.964 0.962 1.00 0.00 O ATOM 333 CB ARG A 25 -6.835 7.933 -1.498 1.00 0.00 C ATOM 334 CG ARG A 25 -7.193 8.660 -2.784 1.00 0.00 C ATOM 335 CD ARG A 25 -6.503 10.012 -2.870 1.00 0.00 C ATOM 336 NE ARG A 25 -6.693 10.640 -4.175 1.00 0.00 N ATOM 337 CZ ARG A 25 -6.614 11.950 -4.379 1.00 0.00 C ATOM 338 NH1 ARG A 25 -6.350 12.766 -3.367 1.00 0.00 N ATOM 339 NH2 ARG A 25 -6.797 12.447 -5.595 1.00 0.00 N ATOM 0 H ARG A 25 -8.792 8.081 0.199 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.127 6.307 -2.055 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.810 8.652 -0.679 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.830 7.521 -1.591 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.907 8.049 -3.640 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.273 8.797 -2.837 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.892 10.668 -2.092 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.437 9.888 -2.679 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.898 10.039 -4.974 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.207 12.388 -2.431 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.290 13.772 -3.525 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.999 11.823 -6.376 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.736 13.453 -5.749 1.00 0.00 H new ATOM 353 N LYS A 26 -6.630 4.702 -0.863 1.00 0.00 N ATOM 354 CA LYS A 26 -5.939 3.648 -0.130 1.00 0.00 C ATOM 355 C LYS A 26 -4.426 3.836 -0.201 1.00 0.00 C ATOM 356 O LYS A 26 -3.844 3.849 -1.285 1.00 0.00 O ATOM 357 CB LYS A 26 -6.319 2.275 -0.689 1.00 0.00 C ATOM 358 CG LYS A 26 -5.658 1.117 0.039 1.00 0.00 C ATOM 359 CD LYS A 26 -5.506 -0.095 -0.866 1.00 0.00 C ATOM 360 CE LYS A 26 -6.721 -1.006 -0.787 1.00 0.00 C ATOM 361 NZ LYS A 26 -7.859 -0.485 -1.595 1.00 0.00 N ATOM 0 H LYS A 26 -6.711 4.534 -1.866 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.246 3.706 0.914 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.401 2.157 -0.635 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.046 2.233 -1.744 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.678 1.426 0.403 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.252 0.848 0.912 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.363 0.234 -1.895 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.613 -0.652 -0.583 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.452 -2.002 -1.139 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.031 -1.109 0.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.718 -0.460 -1.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.638 0.476 -1.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.016 -1.106 -2.414 1.00 0.00 H new ATOM 375 N TYR A 27 -3.798 3.979 0.960 1.00 0.00 N ATOM 376 CA TYR A 27 -2.354 4.167 1.029 1.00 0.00 C ATOM 377 C TYR A 27 -1.715 3.147 1.967 1.00 0.00 C ATOM 378 O TYR A 27 -2.323 2.727 2.952 1.00 0.00 O ATOM 379 CB TYR A 27 -2.025 5.586 1.500 1.00 0.00 C ATOM 380 CG TYR A 27 -2.375 5.838 2.949 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.695 6.018 3.343 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.386 5.898 3.923 1.00 0.00 C ATOM 383 CE1 TYR A 27 -4.020 6.250 4.667 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.702 6.128 5.249 1.00 0.00 C ATOM 385 CZ TYR A 27 -3.020 6.304 5.615 1.00 0.00 C ATOM 386 OH TYR A 27 -3.338 6.534 6.933 1.00 0.00 O ATOM 0 H TYR A 27 -4.266 3.968 1.866 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.946 4.019 0.029 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.961 5.771 1.354 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.561 6.301 0.876 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.480 5.976 2.603 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.353 5.763 3.639 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.051 6.388 4.957 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.921 6.170 5.994 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.230 6.176 7.122 1.00 0.00 H new ATOM 396 N TYR A 28 -0.487 2.753 1.652 1.00 0.00 N ATOM 397 CA TYR A 28 0.235 1.781 2.464 1.00 0.00 C ATOM 398 C TYR A 28 1.304 2.464 3.312 1.00 0.00 C ATOM 399 O TYR A 28 2.123 3.228 2.799 1.00 0.00 O ATOM 400 CB TYR A 28 0.879 0.718 1.573 1.00 0.00 C ATOM 401 CG TYR A 28 -0.019 0.244 0.451 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.028 -0.680 0.687 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.145 0.721 -0.843 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.850 -1.117 -0.335 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.673 0.291 -1.871 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.668 -0.627 -1.611 1.00 0.00 C ATOM 407 OH TYR A 28 -2.485 -1.059 -2.632 1.00 0.00 O ATOM 0 H TYR A 28 0.030 3.092 0.840 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.481 1.302 3.131 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.798 1.121 1.147 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.161 -0.137 2.187 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.173 -1.064 1.686 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.924 1.440 -1.049 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.630 -1.837 -0.135 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.533 0.672 -2.872 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.226 -0.617 -3.467 1.00 0.00 H new ATOM 417 N ILE A 29 1.289 2.184 4.611 1.00 0.00 N ATOM 418 CA ILE A 29 2.257 2.771 5.529 1.00 0.00 C ATOM 419 C ILE A 29 3.348 1.769 5.891 1.00 0.00 C ATOM 420 O ILE A 29 3.073 0.590 6.117 1.00 0.00 O ATOM 421 CB ILE A 29 1.580 3.263 6.822 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.494 4.290 6.496 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.612 3.858 7.768 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.647 4.299 7.489 1.00 0.00 C ATOM 0 H ILE A 29 0.618 1.555 5.051 1.00 0.00 H new ATOM 0 HA ILE A 29 2.703 3.622 5.015 1.00 0.00 H new ATOM 0 HB ILE A 29 1.112 2.411 7.316 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.943 5.283 6.462 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.098 4.085 5.502 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.117 4.201 8.677 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.353 3.100 8.022 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.106 4.700 7.284 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.379 5.051 7.195 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.122 3.318 7.507 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.264 4.535 8.482 1.00 0.00 H new ATOM 436 N ASP A 30 4.587 2.245 5.943 1.00 0.00 N ATOM 437 CA ASP A 30 5.721 1.392 6.280 1.00 0.00 C ATOM 438 C ASP A 30 6.226 1.689 7.689 1.00 0.00 C ATOM 439 O ASP A 30 6.836 2.730 7.934 1.00 0.00 O ATOM 440 CB ASP A 30 6.851 1.587 5.268 1.00 0.00 C ATOM 441 CG ASP A 30 7.790 0.398 5.212 1.00 0.00 C ATOM 442 OD1 ASP A 30 7.799 -0.397 6.176 1.00 0.00 O ATOM 443 OD2 ASP A 30 8.514 0.262 4.204 1.00 0.00 O ATOM 0 H ASP A 30 4.832 3.217 5.756 1.00 0.00 H new ATOM 0 HA ASP A 30 5.387 0.355 6.245 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.424 1.756 4.279 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.417 2.481 5.528 1.00 0.00 H new ATOM 448 N HIS A 31 5.966 0.768 8.611 1.00 0.00 N ATOM 449 CA HIS A 31 6.394 0.932 9.996 1.00 0.00 C ATOM 450 C HIS A 31 7.870 0.583 10.154 1.00 0.00 C ATOM 451 O HIS A 31 8.494 0.925 11.157 1.00 0.00 O ATOM 452 CB HIS A 31 5.549 0.054 10.920 1.00 0.00 C ATOM 453 CG HIS A 31 4.100 0.435 10.949 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.625 1.536 11.629 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.020 -0.146 10.375 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.315 1.616 11.473 1.00 0.00 C ATOM 457 NE2 HIS A 31 1.924 0.607 10.715 1.00 0.00 N ATOM 0 H HIS A 31 5.462 -0.099 8.425 1.00 0.00 H new ATOM 0 HA HIS A 31 6.255 1.977 10.272 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.637 -0.985 10.601 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.952 0.112 11.931 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.195 2.187 12.168 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.021 -1.036 9.763 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.674 2.376 11.893 1.00 0.00 H new ATOM 465 N ASN A 32 8.421 -0.101 9.157 1.00 0.00 N ATOM 466 CA ASN A 32 9.825 -0.497 9.185 1.00 0.00 C ATOM 467 C ASN A 32 10.725 0.660 8.763 1.00 0.00 C ATOM 468 O ASN A 32 11.816 0.842 9.304 1.00 0.00 O ATOM 469 CB ASN A 32 10.056 -1.700 8.268 1.00 0.00 C ATOM 470 CG ASN A 32 8.909 -2.691 8.315 1.00 0.00 C ATOM 471 OD1 ASN A 32 8.717 -3.388 9.312 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.141 -2.759 7.234 1.00 0.00 N ATOM 0 H ASN A 32 7.917 -0.393 8.319 1.00 0.00 H new ATOM 0 HA ASN A 32 10.078 -0.776 10.208 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.190 -1.352 7.244 1.00 0.00 H new ATOM 0 HB3 ASN A 32 10.979 -2.202 8.558 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.355 -3.408 7.207 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.337 -2.162 6.431 1.00 0.00 H new ATOM 479 N THR A 33 10.261 1.440 7.791 1.00 0.00 N ATOM 480 CA THR A 33 11.024 2.578 7.295 1.00 0.00 C ATOM 481 C THR A 33 10.354 3.894 7.671 1.00 0.00 C ATOM 482 O THR A 33 10.980 4.953 7.636 1.00 0.00 O ATOM 483 CB THR A 33 11.190 2.519 5.764 1.00 0.00 C ATOM 484 OG1 THR A 33 9.906 2.495 5.132 1.00 0.00 O ATOM 485 CG2 THR A 33 11.986 1.289 5.354 1.00 0.00 C ATOM 0 H THR A 33 9.360 1.304 7.332 1.00 0.00 H new ATOM 0 HA THR A 33 12.008 2.527 7.762 1.00 0.00 H new ATOM 0 HB THR A 33 11.734 3.408 5.445 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.746 3.351 4.683 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.091 1.268 4.269 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.974 1.325 5.813 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.465 0.391 5.685 1.00 0.00 H new ATOM 493 N ASN A 34 9.077 3.822 8.032 1.00 0.00 N ATOM 494 CA ASN A 34 8.321 5.009 8.415 1.00 0.00 C ATOM 495 C ASN A 34 8.017 5.877 7.197 1.00 0.00 C ATOM 496 O ASN A 34 8.238 7.088 7.212 1.00 0.00 O ATOM 497 CB ASN A 34 9.100 5.821 9.451 1.00 0.00 C ATOM 498 CG ASN A 34 8.198 6.712 10.284 1.00 0.00 C ATOM 499 OD1 ASN A 34 7.262 7.323 9.768 1.00 0.00 O ATOM 500 ND2 ASN A 34 8.476 6.789 11.581 1.00 0.00 N ATOM 0 H ASN A 34 8.544 2.953 8.067 1.00 0.00 H new ATOM 0 HA ASN A 34 7.377 4.683 8.852 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.642 5.141 10.108 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.844 6.435 8.943 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.904 7.372 12.192 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.262 6.265 11.966 1.00 0.00 H new ATOM 507 N THR A 35 7.507 5.248 6.142 1.00 0.00 N ATOM 508 CA THR A 35 7.172 5.961 4.915 1.00 0.00 C ATOM 509 C THR A 35 5.883 5.426 4.303 1.00 0.00 C ATOM 510 O THR A 35 5.522 4.266 4.504 1.00 0.00 O ATOM 511 CB THR A 35 8.305 5.854 3.877 1.00 0.00 C ATOM 512 OG1 THR A 35 8.753 4.497 3.779 1.00 0.00 O ATOM 513 CG2 THR A 35 9.472 6.754 4.253 1.00 0.00 C ATOM 0 H THR A 35 7.317 4.246 6.113 1.00 0.00 H new ATOM 0 HA THR A 35 7.034 7.008 5.184 1.00 0.00 H new ATOM 0 HB THR A 35 7.915 6.178 2.912 1.00 0.00 H new ATOM 0 HG1 THR A 35 8.338 4.071 3.000 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.259 6.661 3.505 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.134 7.789 4.297 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.861 6.458 5.227 1.00 0.00 H new ATOM 521 N THR A 36 5.192 6.279 3.553 1.00 0.00 N ATOM 522 CA THR A 36 3.942 5.891 2.911 1.00 0.00 C ATOM 523 C THR A 36 4.122 5.739 1.405 1.00 0.00 C ATOM 524 O THR A 36 4.993 6.369 0.806 1.00 0.00 O ATOM 525 CB THR A 36 2.829 6.922 3.182 1.00 0.00 C ATOM 526 OG1 THR A 36 3.359 8.249 3.095 1.00 0.00 O ATOM 527 CG2 THR A 36 2.212 6.705 4.555 1.00 0.00 C ATOM 0 H THR A 36 5.477 7.242 3.375 1.00 0.00 H new ATOM 0 HA THR A 36 3.651 4.931 3.338 1.00 0.00 H new ATOM 0 HB THR A 36 2.052 6.792 2.428 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.645 8.898 3.267 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.429 7.445 4.723 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.783 5.704 4.607 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.981 6.810 5.320 1.00 0.00 H new ATOM 535 N HIS A 37 3.291 4.896 0.797 1.00 0.00 N ATOM 536 CA HIS A 37 3.359 4.662 -0.641 1.00 0.00 C ATOM 537 C HIS A 37 1.963 4.468 -1.225 1.00 0.00 C ATOM 538 O HIS A 37 1.197 3.621 -0.762 1.00 0.00 O ATOM 539 CB HIS A 37 4.224 3.437 -0.939 1.00 0.00 C ATOM 540 CG HIS A 37 5.548 3.455 -0.241 1.00 0.00 C ATOM 541 ND1 HIS A 37 6.752 3.502 -0.911 1.00 0.00 N ATOM 542 CD2 HIS A 37 5.855 3.434 1.078 1.00 0.00 C ATOM 543 CE1 HIS A 37 7.741 3.507 -0.036 1.00 0.00 C ATOM 544 NE2 HIS A 37 7.224 3.467 1.179 1.00 0.00 N ATOM 0 H HIS A 37 2.565 4.365 1.277 1.00 0.00 H new ATOM 0 HA HIS A 37 3.811 5.538 -1.107 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.680 2.539 -0.646 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.390 3.373 -2.014 1.00 0.00 H new ATOM 0 HD1 HIS A 37 6.862 3.529 -1.925 1.00 0.00 H new ATOM 0 HD2 HIS A 37 5.153 3.398 1.898 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.794 3.538 -0.273 1.00 0.00 H new ATOM 552 N TRP A 38 1.638 5.257 -2.243 1.00 0.00 N ATOM 553 CA TRP A 38 0.333 5.172 -2.889 1.00 0.00 C ATOM 554 C TRP A 38 0.129 3.801 -3.526 1.00 0.00 C ATOM 555 O TRP A 38 -0.973 3.252 -3.500 1.00 0.00 O ATOM 556 CB TRP A 38 0.194 6.266 -3.949 1.00 0.00 C ATOM 557 CG TRP A 38 0.004 7.635 -3.369 1.00 0.00 C ATOM 558 CD1 TRP A 38 0.800 8.726 -3.565 1.00 0.00 C ATOM 559 CD2 TRP A 38 -1.049 8.056 -2.495 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.306 9.801 -2.867 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.829 9.416 -2.203 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.158 7.417 -1.932 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.676 10.146 -1.373 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -2.998 8.142 -1.108 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.754 9.495 -0.836 1.00 0.00 C ATOM 0 H TRP A 38 2.260 5.962 -2.639 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.432 5.315 -2.126 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.083 6.266 -4.579 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.653 6.032 -4.594 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.688 8.742 -4.179 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.717 10.734 -2.846 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.355 6.375 -2.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.489 11.188 -1.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.857 7.658 -0.666 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.430 10.035 -0.190 1.00 0.00 H new ATOM 576 N SER A 39 1.198 3.254 -4.097 1.00 0.00 N ATOM 577 CA SER A 39 1.133 1.948 -4.743 1.00 0.00 C ATOM 578 C SER A 39 1.663 0.857 -3.818 1.00 0.00 C ATOM 579 O SER A 39 2.333 1.142 -2.824 1.00 0.00 O ATOM 580 CB SER A 39 1.936 1.961 -6.046 1.00 0.00 C ATOM 581 OG SER A 39 1.540 3.038 -6.878 1.00 0.00 O ATOM 0 H SER A 39 2.118 3.694 -4.125 1.00 0.00 H new ATOM 0 HA SER A 39 0.089 1.733 -4.969 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.999 2.043 -5.821 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.794 1.018 -6.574 1.00 0.00 H new ATOM 0 HG SER A 39 2.069 3.025 -7.703 1.00 0.00 H new ATOM 587 N HIS A 40 1.357 -0.392 -4.151 1.00 0.00 N ATOM 588 CA HIS A 40 1.802 -1.528 -3.350 1.00 0.00 C ATOM 589 C HIS A 40 3.321 -1.660 -3.393 1.00 0.00 C ATOM 590 O HIS A 40 3.957 -1.463 -4.428 1.00 0.00 O ATOM 591 CB HIS A 40 1.151 -2.818 -3.851 1.00 0.00 C ATOM 592 CG HIS A 40 0.940 -3.838 -2.775 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.892 -4.772 -2.426 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.123 -4.067 -1.969 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.424 -5.532 -1.453 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.203 -5.125 -1.156 1.00 0.00 N ATOM 0 H HIS A 40 0.803 -0.644 -4.969 1.00 0.00 H new ATOM 0 HA HIS A 40 1.499 -1.355 -2.317 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.190 -2.578 -4.306 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.775 -3.250 -4.633 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.054 -3.520 -1.966 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.950 -6.348 -0.980 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.400 -5.530 -0.440 1.00 0.00 H new ATOM 604 N PRO A 41 3.918 -2.003 -2.242 1.00 0.00 N ATOM 605 CA PRO A 41 5.370 -2.169 -2.123 1.00 0.00 C ATOM 606 C PRO A 41 5.875 -3.402 -2.864 1.00 0.00 C ATOM 607 O PRO A 41 7.030 -3.454 -3.289 1.00 0.00 O ATOM 608 CB PRO A 41 5.586 -2.328 -0.615 1.00 0.00 C ATOM 609 CG PRO A 41 4.292 -2.857 -0.100 1.00 0.00 C ATOM 610 CD PRO A 41 3.223 -2.254 -0.969 1.00 0.00 C ATOM 0 HA PRO A 41 5.913 -1.331 -2.560 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.406 -3.014 -0.403 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.838 -1.376 -0.149 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.268 -3.946 -0.150 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.146 -2.583 0.945 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.380 -2.933 -1.099 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.828 -1.334 -0.539 1.00 0.00 H new ATOM 618 N LEU A 42 5.003 -4.392 -3.019 1.00 0.00 N ATOM 619 CA LEU A 42 5.361 -5.626 -3.712 1.00 0.00 C ATOM 620 C LEU A 42 5.169 -5.480 -5.218 1.00 0.00 C ATOM 621 O LEU A 42 5.888 -6.092 -6.006 1.00 0.00 O ATOM 622 CB LEU A 42 4.519 -6.790 -3.188 1.00 0.00 C ATOM 623 CG LEU A 42 4.441 -6.933 -1.668 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.585 -8.130 -1.286 1.00 0.00 C ATOM 625 CD2 LEU A 42 5.836 -7.061 -1.072 1.00 0.00 C ATOM 0 H LEU A 42 4.043 -4.365 -2.675 1.00 0.00 H new ATOM 0 HA LEU A 42 6.414 -5.831 -3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.506 -6.682 -3.575 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.920 -7.716 -3.600 1.00 0.00 H new ATOM 0 HG LEU A 42 3.974 -6.035 -1.262 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.542 -8.215 -0.200 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.577 -7.997 -1.680 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.021 -9.037 -1.704 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.761 -7.162 0.011 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.329 -7.941 -1.485 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.418 -6.172 -1.314 1.00 0.00 H new ATOM 637 N GLU A 43 4.194 -4.664 -5.608 1.00 0.00 N ATOM 638 CA GLU A 43 3.909 -4.438 -7.021 1.00 0.00 C ATOM 639 C GLU A 43 5.125 -3.855 -7.734 1.00 0.00 C ATOM 640 O GLU A 43 5.633 -4.437 -8.694 1.00 0.00 O ATOM 641 CB GLU A 43 2.713 -3.497 -7.177 1.00 0.00 C ATOM 642 CG GLU A 43 1.372 -4.211 -7.170 1.00 0.00 C ATOM 643 CD GLU A 43 0.297 -3.441 -7.913 1.00 0.00 C ATOM 644 OE1 GLU A 43 0.159 -3.645 -9.137 1.00 0.00 O ATOM 645 OE2 GLU A 43 -0.407 -2.634 -7.269 1.00 0.00 O ATOM 0 H GLU A 43 3.590 -4.150 -4.967 1.00 0.00 H new ATOM 0 HA GLU A 43 3.669 -5.399 -7.476 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.730 -2.765 -6.370 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.816 -2.944 -8.111 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.487 -5.196 -7.623 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.054 -4.369 -6.139 1.00 0.00 H new ATOM 652 N SER A 44 5.588 -2.702 -7.260 1.00 0.00 N ATOM 653 CA SER A 44 6.741 -2.039 -7.856 1.00 0.00 C ATOM 654 C SER A 44 7.765 -1.668 -6.787 1.00 0.00 C ATOM 655 O SER A 44 7.447 -0.985 -5.815 1.00 0.00 O ATOM 656 CB SER A 44 6.300 -0.784 -8.612 1.00 0.00 C ATOM 657 OG SER A 44 7.331 -0.311 -9.460 1.00 0.00 O ATOM 0 H SER A 44 5.182 -2.208 -6.465 1.00 0.00 H new ATOM 0 HA SER A 44 7.206 -2.732 -8.557 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.411 -1.005 -9.203 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.024 -0.005 -7.901 1.00 0.00 H new ATOM 0 HG SER A 44 7.024 0.490 -9.933 1.00 0.00 H new ATOM 663 N GLY A 45 9.000 -2.126 -6.976 1.00 0.00 N ATOM 664 CA GLY A 45 10.053 -1.834 -6.022 1.00 0.00 C ATOM 665 C GLY A 45 11.307 -2.647 -6.276 1.00 0.00 C ATOM 666 O GLY A 45 11.249 -3.795 -6.716 1.00 0.00 O ATOM 0 H GLY A 45 9.289 -2.694 -7.773 1.00 0.00 H new ATOM 0 HA2 GLY A 45 10.296 -0.773 -6.068 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.691 -2.035 -5.014 1.00 0.00 H new ATOM 670 N PRO A 46 12.473 -2.046 -5.997 1.00 0.00 N ATOM 671 CA PRO A 46 13.769 -2.704 -6.191 1.00 0.00 C ATOM 672 C PRO A 46 14.000 -3.834 -5.194 1.00 0.00 C ATOM 673 O PRO A 46 13.396 -3.863 -4.121 1.00 0.00 O ATOM 674 CB PRO A 46 14.777 -1.575 -5.963 1.00 0.00 C ATOM 675 CG PRO A 46 14.068 -0.606 -5.082 1.00 0.00 C ATOM 676 CD PRO A 46 12.617 -0.679 -5.469 1.00 0.00 C ATOM 0 HA PRO A 46 13.846 -3.171 -7.173 1.00 0.00 H new ATOM 0 HB2 PRO A 46 15.687 -1.946 -5.492 1.00 0.00 H new ATOM 0 HB3 PRO A 46 15.072 -1.112 -6.904 1.00 0.00 H new ATOM 0 HG2 PRO A 46 14.205 -0.862 -4.031 1.00 0.00 H new ATOM 0 HG3 PRO A 46 14.458 0.403 -5.218 1.00 0.00 H new ATOM 0 HD2 PRO A 46 11.964 -0.508 -4.613 1.00 0.00 H new ATOM 0 HD3 PRO A 46 12.363 0.070 -6.219 1.00 0.00 H new ATOM 684 N SER A 47 14.879 -4.765 -5.554 1.00 0.00 N ATOM 685 CA SER A 47 15.188 -5.900 -4.692 1.00 0.00 C ATOM 686 C SER A 47 16.434 -5.623 -3.855 1.00 0.00 C ATOM 687 O SER A 47 17.526 -6.089 -4.176 1.00 0.00 O ATOM 688 CB SER A 47 15.392 -7.163 -5.530 1.00 0.00 C ATOM 689 OG SER A 47 16.490 -7.016 -6.413 1.00 0.00 O ATOM 0 H SER A 47 15.390 -4.755 -6.437 1.00 0.00 H new ATOM 0 HA SER A 47 14.345 -6.053 -4.018 1.00 0.00 H new ATOM 0 HB2 SER A 47 15.561 -8.016 -4.873 1.00 0.00 H new ATOM 0 HB3 SER A 47 14.488 -7.375 -6.101 1.00 0.00 H new ATOM 0 HG SER A 47 17.285 -6.753 -5.905 1.00 0.00 H new ATOM 695 N SER A 48 16.259 -4.862 -2.779 1.00 0.00 N ATOM 696 CA SER A 48 17.368 -4.519 -1.898 1.00 0.00 C ATOM 697 C SER A 48 17.261 -5.268 -0.572 1.00 0.00 C ATOM 698 O SER A 48 16.429 -4.942 0.272 1.00 0.00 O ATOM 699 CB SER A 48 17.398 -3.011 -1.642 1.00 0.00 C ATOM 700 OG SER A 48 18.621 -2.619 -1.043 1.00 0.00 O ATOM 0 H SER A 48 15.360 -4.472 -2.497 1.00 0.00 H new ATOM 0 HA SER A 48 18.294 -4.815 -2.390 1.00 0.00 H new ATOM 0 HB2 SER A 48 17.262 -2.477 -2.582 1.00 0.00 H new ATOM 0 HB3 SER A 48 16.567 -2.732 -0.994 1.00 0.00 H new ATOM 0 HG SER A 48 18.615 -1.651 -0.891 1.00 0.00 H new ATOM 706 N GLY A 49 18.110 -6.276 -0.399 1.00 0.00 N ATOM 707 CA GLY A 49 18.095 -7.058 0.824 1.00 0.00 C ATOM 708 C GLY A 49 18.142 -6.191 2.066 1.00 0.00 C ATOM 709 O GLY A 49 19.063 -5.393 2.240 1.00 0.00 O ATOM 0 H GLY A 49 18.808 -6.565 -1.084 1.00 0.00 H new ATOM 0 HA2 GLY A 49 17.195 -7.673 0.848 1.00 0.00 H new ATOM 0 HA3 GLY A 49 18.946 -7.739 0.827 1.00 0.00 H new TER 713 GLY A 49