USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 378 hydrogens (9 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 NoAdj-H: A 24 ESD HN2 : A 24 ESD N : A 23 SER C :(H bumps) USER MOD Single : A 19 MET CE :methyl -110:sc= -14.8! (180deg=-23!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 100:sc= -1.4 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0348 X(o=-0.035,f=-0.43) USER MOD Single : A 28 TYR OH : rot -1:sc= -5.65! USER MOD Single : A 31 ASN : amide:sc= -12.8! C(o=-13!,f=-17!) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -2.95 F(o=-5.6!,f=-2.9) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 13:sc= 0.173! USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.137 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ -148:sc= 1.33 (180deg=0.902) USER MOD Single : B 46 THR OG1 : rot 180:sc= 0 USER MOD Single : B 51 TYR OH : rot 141:sc= 1.25 USER MOD Single : B 52 THR OG1 : rot -15:sc= 0.533 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 2.787 -12.736 7.644 1.00 0.00 N ATOM 2 CA PHE A 5 2.901 -11.346 8.176 1.00 0.00 C ATOM 3 C PHE A 5 4.172 -10.681 7.643 1.00 0.00 C ATOM 4 O PHE A 5 5.043 -11.331 7.100 1.00 0.00 O ATOM 5 CB PHE A 5 2.980 -11.508 9.696 1.00 0.00 C ATOM 6 CG PHE A 5 1.778 -12.281 10.186 1.00 0.00 C ATOM 7 CD1 PHE A 5 1.738 -13.673 10.047 1.00 0.00 C ATOM 8 CD2 PHE A 5 0.705 -11.606 10.780 1.00 0.00 C ATOM 9 CE1 PHE A 5 0.626 -14.391 10.501 1.00 0.00 C ATOM 10 CE2 PHE A 5 -0.409 -12.324 11.234 1.00 0.00 C ATOM 11 CZ PHE A 5 -0.448 -13.716 11.095 1.00 0.00 C ATOM 0 HA PHE A 5 2.062 -10.719 7.876 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.897 -12.030 9.969 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.016 -10.529 10.175 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.566 -14.194 9.589 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.736 -10.532 10.888 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.596 -15.465 10.393 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.237 -11.803 11.691 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.306 -14.270 11.446 1.00 0.00 H new ATOM 21 N GLU A 6 4.284 -9.389 7.793 1.00 0.00 N ATOM 22 CA GLU A 6 5.499 -8.682 7.295 1.00 0.00 C ATOM 23 C GLU A 6 5.733 -9.008 5.816 1.00 0.00 C ATOM 24 O GLU A 6 6.295 -10.031 5.477 1.00 0.00 O ATOM 25 CB GLU A 6 6.649 -9.217 8.150 1.00 0.00 C ATOM 26 CG GLU A 6 6.908 -8.258 9.315 1.00 0.00 C ATOM 27 CD GLU A 6 5.967 -8.596 10.473 1.00 0.00 C ATOM 28 OE1 GLU A 6 4.811 -8.214 10.404 1.00 0.00 O ATOM 29 OE2 GLU A 6 6.420 -9.234 11.410 1.00 0.00 O ATOM 0 H GLU A 6 3.587 -8.792 8.239 1.00 0.00 H new ATOM 0 HA GLU A 6 5.405 -7.599 7.370 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.403 -10.209 8.529 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.549 -9.321 7.544 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.945 -8.336 9.641 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.751 -7.228 8.994 1.00 0.00 H new ATOM 36 N ILE A 7 5.306 -8.146 4.935 1.00 0.00 N ATOM 37 CA ILE A 7 5.504 -8.408 3.480 1.00 0.00 C ATOM 38 C ILE A 7 7.001 -8.382 3.135 1.00 0.00 C ATOM 39 O ILE A 7 7.680 -7.418 3.431 1.00 0.00 O ATOM 40 CB ILE A 7 4.774 -7.264 2.774 1.00 0.00 C ATOM 41 CG1 ILE A 7 3.279 -7.348 3.084 1.00 0.00 C ATOM 42 CG2 ILE A 7 4.988 -7.378 1.264 1.00 0.00 C ATOM 43 CD1 ILE A 7 2.556 -6.173 2.423 1.00 0.00 C ATOM 0 H ILE A 7 4.829 -7.272 5.158 1.00 0.00 H new ATOM 0 HA ILE A 7 5.125 -9.385 3.179 1.00 0.00 H new ATOM 0 HB ILE A 7 5.166 -6.310 3.125 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.873 -8.291 2.718 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.118 -7.328 4.162 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.468 -6.563 0.760 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.054 -7.321 1.042 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.595 -8.332 0.912 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.490 -6.231 2.643 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.956 -5.236 2.810 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.707 -6.214 1.344 1.00 0.00 H new ATOM 55 N PRO A 8 7.476 -9.438 2.517 1.00 0.00 N ATOM 56 CA PRO A 8 8.909 -9.509 2.141 1.00 0.00 C ATOM 57 C PRO A 8 9.196 -8.574 0.961 1.00 0.00 C ATOM 58 O PRO A 8 10.118 -7.784 0.991 1.00 0.00 O ATOM 59 CB PRO A 8 9.108 -10.966 1.739 1.00 0.00 C ATOM 60 CG PRO A 8 7.752 -11.440 1.322 1.00 0.00 C ATOM 61 CD PRO A 8 6.744 -10.650 2.116 1.00 0.00 C ATOM 0 HA PRO A 8 9.577 -9.202 2.945 1.00 0.00 H new ATOM 0 HB2 PRO A 8 9.826 -11.056 0.924 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.494 -11.556 2.570 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.603 -11.290 0.253 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.641 -12.508 1.512 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.867 -10.406 1.517 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.393 -11.209 2.983 1.00 0.00 H new ATOM 69 N ASP A 9 8.410 -8.659 -0.077 1.00 0.00 N ATOM 70 CA ASP A 9 8.636 -7.779 -1.259 1.00 0.00 C ATOM 71 C ASP A 9 7.467 -7.904 -2.240 1.00 0.00 C ATOM 72 O ASP A 9 7.039 -6.937 -2.838 1.00 0.00 O ATOM 73 CB ASP A 9 9.929 -8.289 -1.893 1.00 0.00 C ATOM 74 CG ASP A 9 11.075 -7.336 -1.554 1.00 0.00 C ATOM 75 OD1 ASP A 9 10.950 -6.159 -1.853 1.00 0.00 O ATOM 76 OD2 ASP A 9 12.059 -7.797 -1.001 1.00 0.00 O ATOM 0 H ASP A 9 7.621 -9.300 -0.158 1.00 0.00 H new ATOM 0 HA ASP A 9 8.708 -6.727 -0.984 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.155 -9.291 -1.527 1.00 0.00 H new ATOM 0 HB3 ASP A 9 9.812 -8.363 -2.974 1.00 0.00 H new ATOM 81 N ASP A 10 6.948 -9.089 -2.408 1.00 0.00 N ATOM 82 CA ASP A 10 5.806 -9.279 -3.349 1.00 0.00 C ATOM 83 C ASP A 10 4.491 -9.353 -2.573 1.00 0.00 C ATOM 84 O ASP A 10 3.752 -8.392 -2.488 1.00 0.00 O ATOM 85 CB ASP A 10 6.091 -10.605 -4.055 1.00 0.00 C ATOM 86 CG ASP A 10 7.261 -10.425 -5.025 1.00 0.00 C ATOM 87 OD1 ASP A 10 7.010 -10.083 -6.170 1.00 0.00 O ATOM 88 OD2 ASP A 10 8.388 -10.631 -4.607 1.00 0.00 O ATOM 0 H ASP A 10 7.265 -9.935 -1.934 1.00 0.00 H new ATOM 0 HA ASP A 10 5.710 -8.455 -4.056 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.328 -11.376 -3.322 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.205 -10.940 -4.595 1.00 0.00 H new ATOM 93 N VAL A 11 4.199 -10.486 -2.007 1.00 0.00 N ATOM 94 CA VAL A 11 2.933 -10.637 -1.232 1.00 0.00 C ATOM 95 C VAL A 11 1.727 -10.304 -2.135 1.00 0.00 C ATOM 96 O VAL A 11 1.894 -9.775 -3.217 1.00 0.00 O ATOM 97 CB VAL A 11 3.102 -9.668 -0.028 1.00 0.00 C ATOM 98 CG1 VAL A 11 2.076 -8.521 -0.039 1.00 0.00 C ATOM 99 CG2 VAL A 11 2.948 -10.461 1.272 1.00 0.00 C ATOM 0 H VAL A 11 4.784 -11.321 -2.046 1.00 0.00 H new ATOM 0 HA VAL A 11 2.744 -11.650 -0.876 1.00 0.00 H new ATOM 0 HB VAL A 11 4.093 -9.220 -0.105 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.242 -7.876 0.824 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.190 -7.939 -0.954 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.068 -8.934 0.005 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.065 -9.790 2.123 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.959 -10.919 1.304 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.710 -11.239 1.316 1.00 0.00 H new ATOM 109 N PRO A 12 0.547 -10.627 -1.660 1.00 0.00 N ATOM 110 CA PRO A 12 -0.683 -10.357 -2.444 1.00 0.00 C ATOM 111 C PRO A 12 -0.994 -8.857 -2.461 1.00 0.00 C ATOM 112 O PRO A 12 -0.153 -8.033 -2.160 1.00 0.00 O ATOM 113 CB PRO A 12 -1.765 -11.128 -1.694 1.00 0.00 C ATOM 114 CG PRO A 12 -1.256 -11.246 -0.293 1.00 0.00 C ATOM 115 CD PRO A 12 0.249 -11.266 -0.369 1.00 0.00 C ATOM 0 HA PRO A 12 -0.597 -10.659 -3.488 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.718 -10.600 -1.724 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.930 -12.110 -2.138 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.600 -10.408 0.314 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.630 -12.155 0.178 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.698 -10.719 0.460 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.638 -12.284 -0.328 1.00 0.00 H new ATOM 123 N LEU A 13 -2.199 -8.498 -2.813 1.00 0.00 N ATOM 124 CA LEU A 13 -2.570 -7.055 -2.855 1.00 0.00 C ATOM 125 C LEU A 13 -4.008 -6.870 -2.350 1.00 0.00 C ATOM 126 O LEU A 13 -4.857 -7.702 -2.599 1.00 0.00 O ATOM 127 CB LEU A 13 -2.466 -6.672 -4.332 1.00 0.00 C ATOM 128 CG LEU A 13 -2.146 -5.183 -4.454 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.358 -4.937 -5.740 1.00 0.00 C ATOM 130 CD2 LEU A 13 -3.454 -4.388 -4.490 1.00 0.00 C ATOM 0 H LEU A 13 -2.944 -9.144 -3.074 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.929 -6.437 -2.226 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.689 -7.262 -4.817 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.402 -6.896 -4.843 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.550 -4.863 -3.600 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.129 -3.875 -5.829 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.430 -5.508 -5.713 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.953 -5.253 -6.597 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.231 -3.325 -4.577 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.049 -4.705 -5.346 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.014 -4.567 -3.572 1.00 0.00 H new ATOM 142 N PRO A 14 -4.238 -5.786 -1.647 1.00 0.00 N ATOM 143 CA PRO A 14 -5.598 -5.518 -1.104 1.00 0.00 C ATOM 144 C PRO A 14 -6.590 -5.217 -2.241 1.00 0.00 C ATOM 145 O PRO A 14 -6.256 -4.589 -3.226 1.00 0.00 O ATOM 146 CB PRO A 14 -5.380 -4.314 -0.191 1.00 0.00 C ATOM 147 CG PRO A 14 -4.161 -3.636 -0.727 1.00 0.00 C ATOM 148 CD PRO A 14 -3.280 -4.722 -1.289 1.00 0.00 C ATOM 0 HA PRO A 14 -6.031 -6.365 -0.572 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.241 -3.646 -0.206 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.236 -4.625 0.844 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.427 -2.914 -1.499 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.645 -3.086 0.060 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.720 -4.376 -2.158 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.551 -5.067 -0.556 1.00 0.00 H new ATOM 156 N ALA A 15 -7.806 -5.691 -2.111 1.00 0.00 N ATOM 157 CA ALA A 15 -8.835 -5.476 -3.182 1.00 0.00 C ATOM 158 C ALA A 15 -9.499 -4.105 -3.059 1.00 0.00 C ATOM 159 O ALA A 15 -9.941 -3.708 -1.998 1.00 0.00 O ATOM 160 CB ALA A 15 -9.867 -6.566 -2.941 1.00 0.00 C ATOM 0 H ALA A 15 -8.134 -6.222 -1.304 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.389 -5.514 -4.176 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.662 -6.485 -3.683 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.391 -7.543 -3.025 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.289 -6.453 -1.943 1.00 0.00 H new ATOM 166 N GLY A 16 -9.581 -3.381 -4.145 1.00 0.00 N ATOM 167 CA GLY A 16 -10.212 -2.031 -4.104 1.00 0.00 C ATOM 168 C GLY A 16 -9.137 -1.018 -3.724 1.00 0.00 C ATOM 169 O GLY A 16 -9.405 -0.003 -3.115 1.00 0.00 O ATOM 0 H GLY A 16 -9.237 -3.669 -5.061 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.643 -1.783 -5.074 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -11.026 -2.013 -3.379 1.00 0.00 H new ATOM 173 N TRP A 17 -7.911 -1.311 -4.059 1.00 0.00 N ATOM 174 CA TRP A 17 -6.798 -0.398 -3.698 1.00 0.00 C ATOM 175 C TRP A 17 -6.105 0.138 -4.955 1.00 0.00 C ATOM 176 O TRP A 17 -5.809 -0.597 -5.875 1.00 0.00 O ATOM 177 CB TRP A 17 -5.843 -1.279 -2.896 1.00 0.00 C ATOM 178 CG TRP A 17 -6.378 -1.461 -1.511 1.00 0.00 C ATOM 179 CD1 TRP A 17 -7.586 -1.984 -1.194 1.00 0.00 C ATOM 180 CD2 TRP A 17 -5.734 -1.136 -0.253 1.00 0.00 C ATOM 181 NE1 TRP A 17 -7.726 -1.981 0.184 1.00 0.00 N ATOM 182 CE2 TRP A 17 -6.605 -1.468 0.808 1.00 0.00 C ATOM 183 CE3 TRP A 17 -4.488 -0.583 0.059 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -6.241 -1.255 2.140 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -4.115 -0.369 1.391 1.00 0.00 C ATOM 186 CH2 TRP A 17 -4.990 -0.704 2.432 1.00 0.00 C ATOM 0 H TRP A 17 -7.634 -2.149 -4.570 1.00 0.00 H new ATOM 0 HA TRP A 17 -7.138 0.475 -3.140 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -5.728 -2.247 -3.383 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.854 -0.822 -2.858 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -8.320 -2.344 -1.900 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -8.554 -2.316 0.677 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.807 -0.318 -0.736 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -6.921 -1.514 2.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.148 0.056 1.617 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.699 -0.537 3.458 1.00 0.00 H new ATOM 197 N GLU A 18 -5.834 1.414 -4.990 1.00 0.00 N ATOM 198 CA GLU A 18 -5.148 2.001 -6.175 1.00 0.00 C ATOM 199 C GLU A 18 -3.747 2.463 -5.780 1.00 0.00 C ATOM 200 O GLU A 18 -3.485 3.642 -5.652 1.00 0.00 O ATOM 201 CB GLU A 18 -6.003 3.200 -6.586 1.00 0.00 C ATOM 202 CG GLU A 18 -5.646 3.615 -8.015 1.00 0.00 C ATOM 203 CD GLU A 18 -6.696 3.065 -8.981 1.00 0.00 C ATOM 204 OE1 GLU A 18 -7.860 3.388 -8.807 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.320 2.332 -9.881 1.00 0.00 O ATOM 0 H GLU A 18 -6.059 2.076 -4.247 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.042 1.283 -6.989 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.061 2.944 -6.524 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.835 4.032 -5.902 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.601 4.702 -8.089 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.659 3.236 -8.280 1.00 0.00 H new ATOM 212 N MET A 19 -2.842 1.545 -5.574 1.00 0.00 N ATOM 213 CA MET A 19 -1.464 1.946 -5.177 1.00 0.00 C ATOM 214 C MET A 19 -0.905 2.967 -6.171 1.00 0.00 C ATOM 215 O MET A 19 -0.624 2.654 -7.310 1.00 0.00 O ATOM 216 CB MET A 19 -0.645 0.664 -5.178 1.00 0.00 C ATOM 217 CG MET A 19 -0.613 0.044 -6.573 1.00 0.00 C ATOM 218 SD MET A 19 -0.430 -1.754 -6.437 1.00 0.00 S ATOM 219 CE MET A 19 -1.966 -2.089 -5.543 1.00 0.00 C ATOM 0 H MET A 19 -2.997 0.541 -5.663 1.00 0.00 H new ATOM 0 HA MET A 19 -1.441 2.422 -4.197 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.371 0.876 -4.846 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.071 -0.046 -4.469 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.530 0.286 -7.111 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.214 0.461 -7.148 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.734 -2.389 -4.521 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.581 -1.189 -5.527 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.510 -2.891 -6.042 1.00 0.00 H new ATOM 229 N ALA A 20 -0.761 4.187 -5.742 1.00 0.00 N ATOM 230 CA ALA A 20 -0.241 5.247 -6.650 1.00 0.00 C ATOM 231 C ALA A 20 1.286 5.175 -6.769 1.00 0.00 C ATOM 232 O ALA A 20 1.889 5.917 -7.519 1.00 0.00 O ATOM 233 CB ALA A 20 -0.664 6.558 -5.990 1.00 0.00 C ATOM 0 H ALA A 20 -0.982 4.499 -4.796 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.630 5.142 -7.663 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.320 7.397 -6.595 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.750 6.590 -5.908 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.223 6.623 -4.995 1.00 0.00 H new ATOM 239 N LYS A 21 1.920 4.290 -6.040 1.00 0.00 N ATOM 240 CA LYS A 21 3.409 4.176 -6.114 1.00 0.00 C ATOM 241 C LYS A 21 4.062 5.495 -5.681 1.00 0.00 C ATOM 242 O LYS A 21 3.503 6.561 -5.845 1.00 0.00 O ATOM 243 CB LYS A 21 3.731 3.872 -7.580 1.00 0.00 C ATOM 244 CG LYS A 21 4.722 2.709 -7.654 1.00 0.00 C ATOM 245 CD LYS A 21 4.850 2.237 -9.104 1.00 0.00 C ATOM 246 CE LYS A 21 5.352 3.392 -9.974 1.00 0.00 C ATOM 247 NZ LYS A 21 4.258 3.632 -10.958 1.00 0.00 N ATOM 0 H LYS A 21 1.469 3.640 -5.396 1.00 0.00 H new ATOM 0 HA LYS A 21 3.789 3.397 -5.453 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.818 3.620 -8.119 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.153 4.754 -8.061 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.695 3.022 -7.275 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.383 1.888 -7.022 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.540 1.396 -9.164 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.885 1.885 -9.470 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.548 4.282 -9.376 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.285 3.133 -10.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.526 4.411 -11.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.099 2.770 -11.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.385 3.883 -10.452 1.00 0.00 H new ATOM 261 N THR A 22 5.240 5.431 -5.128 1.00 0.00 N ATOM 262 CA THR A 22 5.923 6.680 -4.687 1.00 0.00 C ATOM 263 C THR A 22 6.802 7.229 -5.813 1.00 0.00 C ATOM 264 O THR A 22 7.328 6.487 -6.619 1.00 0.00 O ATOM 265 CB THR A 22 6.778 6.263 -3.489 1.00 0.00 C ATOM 266 OG1 THR A 22 7.435 5.038 -3.783 1.00 0.00 O ATOM 267 CG2 THR A 22 5.885 6.084 -2.261 1.00 0.00 C ATOM 0 H THR A 22 5.760 4.569 -4.962 1.00 0.00 H new ATOM 0 HA THR A 22 5.216 7.468 -4.427 1.00 0.00 H new ATOM 0 HB THR A 22 7.521 7.034 -3.285 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.360 5.219 -4.051 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.495 5.787 -1.408 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.381 7.024 -2.037 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.141 5.313 -2.461 1.00 0.00 H new ATOM 275 N SER A 23 6.965 8.522 -5.876 1.00 0.00 N ATOM 276 CA SER A 23 7.809 9.117 -6.953 1.00 0.00 C ATOM 277 C SER A 23 9.188 8.453 -6.973 1.00 0.00 C ATOM 278 O SER A 23 9.473 7.616 -7.807 1.00 0.00 O ATOM 279 CB SER A 23 7.932 10.596 -6.586 1.00 0.00 C ATOM 280 OG SER A 23 7.261 11.382 -7.560 1.00 0.00 O ATOM 0 H SER A 23 6.551 9.193 -5.229 1.00 0.00 H new ATOM 0 HA SER A 23 7.375 8.976 -7.943 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.502 10.774 -5.600 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.982 10.882 -6.532 1.00 0.00 H new ATOM 0 HG SER A 23 7.338 12.330 -7.325 1.00 0.00 H new HETATM 286 N ESD A 24 10.049 8.818 -6.062 1.00 0.00 N HETATM 287 CG ESD A 24 12.186 9.033 -5.004 1.00 0.00 C HETATM 288 SB ESD A 24 12.211 8.158 -3.421 1.00 0.00 S HETATM 289 CD ESD A 24 11.406 8.208 -6.030 1.00 0.00 C HETATM 290 CA ESD A 24 13.030 6.626 -4.016 1.00 0.00 C HETATM 291 C ESD A 24 12.221 5.382 -4.145 1.00 0.00 C HETATM 292 O ESD A 24 11.041 5.424 -4.431 1.00 0.00 O HETATM 0 HG2 ESD A 24 11.725 10.013 -4.883 1.00 0.00 H new HETATM 0 HG1 ESD A 24 13.204 9.201 -5.355 1.00 0.00 H new HETATM 0 HD2 ESD A 24 11.880 8.247 -7.011 1.00 0.00 H new HETATM 0 HD1 ESD A 24 11.360 7.158 -5.740 1.00 0.00 H new HETATM 0 HA2 ESD A 24 13.859 6.412 -3.341 1.00 0.00 H new HETATM 0 HA1 ESD A 24 13.462 6.841 -4.993 1.00 0.00 H new HETATM 0 H ESD A 24 9.835 9.617 -5.465 1.00 0.00 H new ATOM 300 N GLY A 25 12.829 4.245 -3.940 1.00 0.00 N ATOM 301 CA GLY A 25 12.073 2.966 -4.054 1.00 0.00 C ATOM 302 C GLY A 25 11.157 2.804 -2.840 1.00 0.00 C ATOM 303 O GLY A 25 11.610 2.582 -1.734 1.00 0.00 O ATOM 0 H GLY A 25 13.815 4.147 -3.699 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.484 2.960 -4.971 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.765 2.126 -4.115 1.00 0.00 H new ATOM 307 N GLN A 26 9.872 2.916 -3.035 1.00 0.00 N ATOM 308 CA GLN A 26 8.928 2.767 -1.890 1.00 0.00 C ATOM 309 C GLN A 26 7.672 2.012 -2.333 1.00 0.00 C ATOM 310 O GLN A 26 7.444 0.887 -1.937 1.00 0.00 O ATOM 311 CB GLN A 26 8.577 4.197 -1.480 1.00 0.00 C ATOM 312 CG GLN A 26 8.839 4.377 0.016 1.00 0.00 C ATOM 313 CD GLN A 26 10.339 4.566 0.252 1.00 0.00 C ATOM 314 OE1 GLN A 26 11.012 3.667 0.718 1.00 0.00 O ATOM 315 NE2 GLN A 26 10.897 5.706 -0.053 1.00 0.00 N ATOM 0 H GLN A 26 9.434 3.104 -3.937 1.00 0.00 H new ATOM 0 HA GLN A 26 9.363 2.201 -1.067 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.173 4.908 -2.053 1.00 0.00 H new ATOM 0 HB3 GLN A 26 7.531 4.405 -1.704 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.289 5.240 0.391 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.480 3.507 0.566 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.334 6.461 -0.444 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.896 5.842 0.100 1.00 0.00 H new ATOM 324 N ARG A 27 6.858 2.625 -3.155 1.00 0.00 N ATOM 325 CA ARG A 27 5.607 1.955 -3.636 1.00 0.00 C ATOM 326 C ARG A 27 4.681 1.637 -2.456 1.00 0.00 C ATOM 327 O ARG A 27 5.082 1.026 -1.485 1.00 0.00 O ATOM 328 CB ARG A 27 6.065 0.663 -4.322 1.00 0.00 C ATOM 329 CG ARG A 27 4.919 0.098 -5.162 1.00 0.00 C ATOM 330 CD ARG A 27 5.475 -0.473 -6.468 1.00 0.00 C ATOM 331 NE ARG A 27 4.874 -1.834 -6.579 1.00 0.00 N ATOM 332 CZ ARG A 27 5.361 -2.721 -7.415 1.00 0.00 C ATOM 333 NH1 ARG A 27 6.390 -2.439 -8.177 1.00 0.00 N ATOM 334 NH2 ARG A 27 4.814 -3.903 -7.489 1.00 0.00 N ATOM 0 H ARG A 27 7.006 3.567 -3.517 1.00 0.00 H new ATOM 0 HA ARG A 27 5.046 2.594 -4.317 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.930 0.862 -4.955 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.377 -0.067 -3.575 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.396 -0.680 -4.606 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.191 0.881 -5.376 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.202 0.150 -7.320 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.564 -0.523 -6.446 1.00 0.00 H new ATOM 0 HE ARG A 27 4.073 -2.079 -5.997 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.825 -1.518 -8.126 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.755 -3.141 -8.821 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.014 -4.132 -6.900 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.187 -4.598 -8.136 1.00 0.00 H new ATOM 348 N TYR A 28 3.442 2.045 -2.530 1.00 0.00 N ATOM 349 CA TYR A 28 2.503 1.759 -1.409 1.00 0.00 C ATOM 350 C TYR A 28 1.096 1.529 -1.938 1.00 0.00 C ATOM 351 O TYR A 28 0.742 1.985 -3.009 1.00 0.00 O ATOM 352 CB TYR A 28 2.539 3.005 -0.513 1.00 0.00 C ATOM 353 CG TYR A 28 1.953 4.203 -1.248 1.00 0.00 C ATOM 354 CD1 TYR A 28 2.632 4.752 -2.344 1.00 0.00 C ATOM 355 CD2 TYR A 28 0.738 4.773 -0.827 1.00 0.00 C ATOM 356 CE1 TYR A 28 2.107 5.862 -3.013 1.00 0.00 C ATOM 357 CE2 TYR A 28 0.216 5.884 -1.502 1.00 0.00 C ATOM 358 CZ TYR A 28 0.903 6.428 -2.593 1.00 0.00 C ATOM 359 OH TYR A 28 0.395 7.526 -3.256 1.00 0.00 O ATOM 0 H TYR A 28 3.042 2.561 -3.314 1.00 0.00 H new ATOM 0 HA TYR A 28 2.790 0.860 -0.864 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.975 2.820 0.401 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.566 3.218 -0.217 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.564 4.316 -2.673 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.208 4.355 0.016 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.635 6.282 -3.857 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.718 6.321 -1.180 1.00 0.00 H new ATOM 0 HH TYR A 28 1.007 7.785 -3.976 1.00 0.00 H new ATOM 369 N PHE A 29 0.287 0.840 -1.193 1.00 0.00 N ATOM 370 CA PHE A 29 -1.097 0.598 -1.655 1.00 0.00 C ATOM 371 C PHE A 29 -2.030 1.616 -1.028 1.00 0.00 C ATOM 372 O PHE A 29 -2.702 1.382 -0.048 1.00 0.00 O ATOM 373 CB PHE A 29 -1.409 -0.847 -1.262 1.00 0.00 C ATOM 374 CG PHE A 29 -0.355 -1.778 -1.848 1.00 0.00 C ATOM 375 CD1 PHE A 29 0.497 -1.350 -2.887 1.00 0.00 C ATOM 376 CD2 PHE A 29 -0.226 -3.072 -1.343 1.00 0.00 C ATOM 377 CE1 PHE A 29 1.464 -2.208 -3.408 1.00 0.00 C ATOM 378 CE2 PHE A 29 0.744 -3.934 -1.868 1.00 0.00 C ATOM 379 CZ PHE A 29 1.590 -3.504 -2.898 1.00 0.00 C ATOM 0 H PHE A 29 0.524 0.436 -0.287 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.225 0.718 -2.731 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -1.429 -0.942 -0.176 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.398 -1.127 -1.625 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.399 -0.350 -3.282 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.874 -3.409 -0.547 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.114 -1.873 -4.203 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.841 -4.936 -1.477 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.338 -4.172 -3.298 1.00 0.00 H new ATOM 389 N LEU A 30 -2.045 2.766 -1.621 1.00 0.00 N ATOM 390 CA LEU A 30 -2.899 3.888 -1.155 1.00 0.00 C ATOM 391 C LEU A 30 -4.302 3.394 -0.772 1.00 0.00 C ATOM 392 O LEU A 30 -5.158 3.216 -1.615 1.00 0.00 O ATOM 393 CB LEU A 30 -2.959 4.786 -2.387 1.00 0.00 C ATOM 394 CG LEU A 30 -3.022 6.252 -1.959 1.00 0.00 C ATOM 395 CD1 LEU A 30 -2.208 7.103 -2.935 1.00 0.00 C ATOM 396 CD2 LEU A 30 -4.474 6.721 -1.971 1.00 0.00 C ATOM 0 H LEU A 30 -1.480 2.986 -2.441 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.514 4.386 -0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.083 4.618 -3.013 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.833 4.536 -2.988 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.612 6.355 -0.954 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.252 8.149 -2.630 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.171 6.768 -2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.620 7.000 -3.939 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.521 7.766 -1.666 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.881 6.618 -2.977 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.058 6.114 -1.279 1.00 0.00 H new ATOM 408 N ASN A 31 -4.542 3.172 0.493 1.00 0.00 N ATOM 409 CA ASN A 31 -5.888 2.692 0.923 1.00 0.00 C ATOM 410 C ASN A 31 -6.918 3.816 0.777 1.00 0.00 C ATOM 411 O ASN A 31 -7.284 4.464 1.737 1.00 0.00 O ATOM 412 CB ASN A 31 -5.720 2.298 2.393 1.00 0.00 C ATOM 413 CG ASN A 31 -6.916 1.462 2.840 1.00 0.00 C ATOM 414 OD1 ASN A 31 -7.687 1.003 2.024 1.00 0.00 O ATOM 415 ND2 ASN A 31 -7.097 1.228 4.111 1.00 0.00 N ATOM 0 H ASN A 31 -3.866 3.302 1.246 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.243 1.857 0.320 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.798 1.732 2.525 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.636 3.191 3.012 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.886 0.659 4.418 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.449 1.614 4.798 1.00 0.00 H new ATOM 422 N HIS A 32 -7.384 4.055 -0.419 1.00 0.00 N ATOM 423 CA HIS A 32 -8.385 5.142 -0.624 1.00 0.00 C ATOM 424 C HIS A 32 -9.814 4.600 -0.495 1.00 0.00 C ATOM 425 O HIS A 32 -10.767 5.238 -0.894 1.00 0.00 O ATOM 426 CB HIS A 32 -8.125 5.662 -2.043 1.00 0.00 C ATOM 427 CG HIS A 32 -8.448 4.590 -3.051 1.00 0.00 C ATOM 428 ND1 HIS A 32 -8.768 3.262 -2.909 1.00 0.00 N flip ATOM 429 CD2 HIS A 32 -8.475 4.842 -4.413 1.00 0.00 C flip ATOM 430 CE1 HIS A 32 -8.989 2.697 -4.160 1.00 0.00 C flip ATOM 431 NE2 HIS A 32 -8.800 3.691 -5.031 1.00 0.00 N flip ATOM 0 H HIS A 32 -7.116 3.546 -1.261 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.288 5.930 0.123 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.733 6.546 -2.232 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.083 5.965 -2.143 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -8.272 5.789 -4.892 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.256 1.674 -4.380 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -8.891 3.591 -6.042 1.00 0.00 H new ATOM 439 N ILE A 33 -9.973 3.434 0.070 1.00 0.00 N ATOM 440 CA ILE A 33 -11.355 2.873 0.229 1.00 0.00 C ATOM 441 C ILE A 33 -11.866 3.153 1.643 1.00 0.00 C ATOM 442 O ILE A 33 -13.039 3.394 1.854 1.00 0.00 O ATOM 443 CB ILE A 33 -11.273 1.354 -0.026 1.00 0.00 C ATOM 444 CG1 ILE A 33 -10.021 0.740 0.605 1.00 0.00 C ATOM 445 CG2 ILE A 33 -11.257 1.090 -1.530 1.00 0.00 C ATOM 446 CD1 ILE A 33 -10.314 -0.704 1.012 1.00 0.00 C ATOM 0 H ILE A 33 -9.218 2.848 0.426 1.00 0.00 H new ATOM 0 HA ILE A 33 -12.046 3.335 -0.476 1.00 0.00 H new ATOM 0 HB ILE A 33 -12.147 0.891 0.433 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -9.192 0.769 -0.102 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.717 1.321 1.476 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -11.199 0.017 -1.710 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.169 1.485 -1.978 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -10.392 1.580 -1.976 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -9.423 -1.143 1.462 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -11.131 -0.720 1.734 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -10.597 -1.280 0.131 1.00 0.00 H new ATOM 458 N ASP A 34 -10.993 3.129 2.606 1.00 0.00 N ATOM 459 CA ASP A 34 -11.418 3.402 4.008 1.00 0.00 C ATOM 460 C ASP A 34 -10.224 3.872 4.846 1.00 0.00 C ATOM 461 O ASP A 34 -10.178 3.667 6.043 1.00 0.00 O ATOM 462 CB ASP A 34 -11.946 2.065 4.529 1.00 0.00 C ATOM 463 CG ASP A 34 -12.545 2.260 5.922 1.00 0.00 C ATOM 464 OD1 ASP A 34 -13.640 2.791 6.005 1.00 0.00 O ATOM 465 OD2 ASP A 34 -11.898 1.878 6.883 1.00 0.00 O ATOM 0 H ASP A 34 -10.000 2.932 2.485 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.171 4.188 4.064 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -12.701 1.670 3.849 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -11.139 1.334 4.568 1.00 0.00 H new ATOM 470 N GLN A 35 -9.254 4.502 4.232 1.00 0.00 N ATOM 471 CA GLN A 35 -8.071 4.979 5.009 1.00 0.00 C ATOM 472 C GLN A 35 -7.115 5.779 4.112 1.00 0.00 C ATOM 473 O GLN A 35 -7.525 6.415 3.162 1.00 0.00 O ATOM 474 CB GLN A 35 -7.389 3.707 5.509 1.00 0.00 C ATOM 475 CG GLN A 35 -7.017 3.873 6.985 1.00 0.00 C ATOM 476 CD GLN A 35 -6.448 2.557 7.518 1.00 0.00 C ATOM 477 OE1 GLN A 35 -5.295 2.246 7.294 1.00 0.00 O ATOM 478 NE2 GLN A 35 -7.212 1.766 8.219 1.00 0.00 N ATOM 0 H GLN A 35 -9.230 4.705 3.233 1.00 0.00 H new ATOM 0 HA GLN A 35 -8.362 5.641 5.824 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.054 2.852 5.385 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.496 3.505 4.918 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -6.284 4.671 7.099 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.895 4.162 7.562 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.180 2.027 8.407 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -6.842 0.887 8.579 1.00 0.00 H new ATOM 487 N THR A 36 -5.844 5.753 4.417 1.00 0.00 N ATOM 488 CA THR A 36 -4.856 6.512 3.594 1.00 0.00 C ATOM 489 C THR A 36 -3.720 5.584 3.151 1.00 0.00 C ATOM 490 O THR A 36 -3.850 4.377 3.167 1.00 0.00 O ATOM 491 CB THR A 36 -4.318 7.604 4.522 1.00 0.00 C ATOM 492 OG1 THR A 36 -3.572 7.006 5.573 1.00 0.00 O ATOM 493 CG2 THR A 36 -5.481 8.404 5.113 1.00 0.00 C ATOM 0 H THR A 36 -5.447 5.238 5.202 1.00 0.00 H new ATOM 0 HA THR A 36 -5.304 6.928 2.692 1.00 0.00 H new ATOM 0 HB THR A 36 -3.675 8.275 3.952 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.226 7.704 6.167 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.091 9.179 5.772 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.051 8.866 4.307 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.130 7.737 5.681 1.00 0.00 H new ATOM 501 N THR A 37 -2.605 6.137 2.759 1.00 0.00 N ATOM 502 CA THR A 37 -1.466 5.276 2.321 1.00 0.00 C ATOM 503 C THR A 37 -1.073 4.321 3.451 1.00 0.00 C ATOM 504 O THR A 37 -0.895 4.724 4.584 1.00 0.00 O ATOM 505 CB THR A 37 -0.313 6.236 2.004 1.00 0.00 C ATOM 506 OG1 THR A 37 0.166 6.812 3.211 1.00 0.00 O ATOM 507 CG2 THR A 37 -0.795 7.343 1.063 1.00 0.00 C ATOM 0 H THR A 37 -2.432 7.142 2.722 1.00 0.00 H new ATOM 0 HA THR A 37 -1.725 4.668 1.454 1.00 0.00 H new ATOM 0 HB THR A 37 0.490 5.683 1.518 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.202 6.322 3.976 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.031 8.020 0.844 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.157 6.900 0.135 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.603 7.899 1.539 1.00 0.00 H new ATOM 515 N THR A 38 -0.941 3.057 3.155 1.00 0.00 N ATOM 516 CA THR A 38 -0.565 2.080 4.217 1.00 0.00 C ATOM 517 C THR A 38 0.898 2.274 4.625 1.00 0.00 C ATOM 518 O THR A 38 1.236 2.222 5.788 1.00 0.00 O ATOM 519 CB THR A 38 -0.769 0.697 3.590 1.00 0.00 C ATOM 520 OG1 THR A 38 -0.520 0.764 2.186 1.00 0.00 O ATOM 521 CG2 THR A 38 -2.203 0.221 3.853 1.00 0.00 C ATOM 0 H THR A 38 -1.077 2.659 2.226 1.00 0.00 H new ATOM 0 HA THR A 38 -1.166 2.207 5.118 1.00 0.00 H new ATOM 0 HB THR A 38 -0.073 -0.012 4.037 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.650 -0.122 1.788 1.00 0.00 H new ATOM 0 HG21 THR A 38 -2.347 -0.763 3.407 1.00 0.00 H new ATOM 0 HG22 THR A 38 -2.375 0.161 4.928 1.00 0.00 H new ATOM 0 HG23 THR A 38 -2.907 0.926 3.412 1.00 0.00 H new ATOM 529 N TRP A 39 1.768 2.502 3.671 1.00 0.00 N ATOM 530 CA TRP A 39 3.220 2.701 3.989 1.00 0.00 C ATOM 531 C TRP A 39 3.810 1.426 4.604 1.00 0.00 C ATOM 532 O TRP A 39 4.540 0.699 3.961 1.00 0.00 O ATOM 533 CB TRP A 39 3.277 3.863 4.987 1.00 0.00 C ATOM 534 CG TRP A 39 4.230 4.903 4.492 1.00 0.00 C ATOM 535 CD1 TRP A 39 5.112 5.578 5.264 1.00 0.00 C ATOM 536 CD2 TRP A 39 4.415 5.398 3.133 1.00 0.00 C ATOM 537 NE1 TRP A 39 5.825 6.455 4.467 1.00 0.00 N ATOM 538 CE2 TRP A 39 5.432 6.381 3.146 1.00 0.00 C ATOM 539 CE3 TRP A 39 3.804 5.091 1.904 1.00 0.00 C ATOM 540 CZ2 TRP A 39 5.829 7.039 1.980 1.00 0.00 C ATOM 541 CZ3 TRP A 39 4.202 5.751 0.728 1.00 0.00 C ATOM 542 CH2 TRP A 39 5.213 6.723 0.768 1.00 0.00 C ATOM 0 H TRP A 39 1.535 2.559 2.680 1.00 0.00 H new ATOM 0 HA TRP A 39 3.802 2.920 3.094 1.00 0.00 H new ATOM 0 HB2 TRP A 39 2.285 4.296 5.114 1.00 0.00 H new ATOM 0 HB3 TRP A 39 3.594 3.501 5.965 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.239 5.453 6.329 1.00 0.00 H new ATOM 0 HE1 TRP A 39 6.553 7.080 4.813 1.00 0.00 H new ATOM 0 HE3 TRP A 39 3.025 4.344 1.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.607 7.787 2.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.727 5.508 -0.211 1.00 0.00 H new ATOM 0 HH2 TRP A 39 5.514 7.227 -0.139 1.00 0.00 H new ATOM 553 N GLN A 40 3.500 1.147 5.842 1.00 0.00 N ATOM 554 CA GLN A 40 4.044 -0.081 6.487 1.00 0.00 C ATOM 555 C GLN A 40 3.572 -1.324 5.733 1.00 0.00 C ATOM 556 O GLN A 40 4.291 -1.892 4.936 1.00 0.00 O ATOM 557 CB GLN A 40 3.478 -0.065 7.909 1.00 0.00 C ATOM 558 CG GLN A 40 4.588 0.309 8.894 1.00 0.00 C ATOM 559 CD GLN A 40 4.178 1.563 9.670 1.00 0.00 C ATOM 560 OE1 GLN A 40 3.494 1.478 10.670 1.00 0.00 O ATOM 561 NE2 GLN A 40 4.573 2.734 9.248 1.00 0.00 N ATOM 0 H GLN A 40 2.894 1.716 6.433 1.00 0.00 H new ATOM 0 HA GLN A 40 5.134 -0.103 6.484 1.00 0.00 H new ATOM 0 HB2 GLN A 40 2.659 0.651 7.978 1.00 0.00 H new ATOM 0 HB3 GLN A 40 3.068 -1.043 8.160 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.770 -0.515 9.583 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.520 0.488 8.358 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.147 2.806 8.408 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.307 3.576 9.758 1.00 0.00 H new ATOM 570 N ASP A 41 2.368 -1.747 5.980 1.00 0.00 N ATOM 571 CA ASP A 41 1.839 -2.953 5.280 1.00 0.00 C ATOM 572 C ASP A 41 0.332 -3.101 5.543 1.00 0.00 C ATOM 573 O ASP A 41 -0.112 -2.943 6.663 1.00 0.00 O ATOM 574 CB ASP A 41 2.606 -4.128 5.885 1.00 0.00 C ATOM 575 CG ASP A 41 2.336 -4.192 7.391 1.00 0.00 C ATOM 576 OD1 ASP A 41 1.293 -4.702 7.765 1.00 0.00 O ATOM 577 OD2 ASP A 41 3.178 -3.729 8.143 1.00 0.00 O ATOM 0 H ASP A 41 1.723 -1.310 6.638 1.00 0.00 H new ATOM 0 HA ASP A 41 1.968 -2.894 4.199 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.299 -5.060 5.410 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.674 -4.013 5.701 1.00 0.00 H new ATOM 582 N PRO A 42 -0.412 -3.401 4.504 1.00 0.00 N ATOM 583 CA PRO A 42 -1.879 -3.567 4.651 1.00 0.00 C ATOM 584 C PRO A 42 -2.197 -4.885 5.363 1.00 0.00 C ATOM 585 O PRO A 42 -1.346 -5.484 5.990 1.00 0.00 O ATOM 586 CB PRO A 42 -2.386 -3.593 3.212 1.00 0.00 C ATOM 587 CG PRO A 42 -1.220 -4.055 2.399 1.00 0.00 C ATOM 588 CD PRO A 42 0.028 -3.610 3.115 1.00 0.00 C ATOM 0 HA PRO A 42 -2.341 -2.779 5.245 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -3.234 -4.269 3.105 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.722 -2.606 2.894 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.234 -5.139 2.288 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.259 -3.632 1.395 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.813 -4.364 3.054 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.431 -2.694 2.682 1.00 0.00 H new ATOM 596 N ARG A 43 -3.416 -5.342 5.271 1.00 0.00 N ATOM 597 CA ARG A 43 -3.786 -6.621 5.941 1.00 0.00 C ATOM 598 C ARG A 43 -3.038 -7.796 5.297 1.00 0.00 C ATOM 599 O ARG A 43 -2.937 -8.864 5.866 1.00 0.00 O ATOM 600 CB ARG A 43 -5.293 -6.761 5.724 1.00 0.00 C ATOM 601 CG ARG A 43 -5.957 -7.196 7.032 1.00 0.00 C ATOM 602 CD ARG A 43 -6.391 -5.959 7.820 1.00 0.00 C ATOM 603 NE ARG A 43 -7.101 -6.499 9.018 1.00 0.00 N ATOM 604 CZ ARG A 43 -7.518 -5.699 9.973 1.00 0.00 C ATOM 605 NH1 ARG A 43 -7.323 -4.404 9.902 1.00 0.00 N ATOM 606 NH2 ARG A 43 -8.134 -6.199 11.008 1.00 0.00 N ATOM 0 H ARG A 43 -4.172 -4.885 4.761 1.00 0.00 H new ATOM 0 HA ARG A 43 -3.524 -6.622 6.999 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.713 -5.813 5.388 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.492 -7.493 4.941 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.820 -7.827 6.822 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.263 -7.792 7.624 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.532 -5.353 8.109 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -7.046 -5.321 7.226 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.264 -7.503 9.096 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.841 -4.004 9.097 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.653 -3.797 10.652 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.289 -7.205 11.072 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.461 -5.584 11.753 1.00 0.00 H new ATOM 620 N LYS A 44 -2.518 -7.607 4.113 1.00 0.00 N ATOM 621 CA LYS A 44 -1.782 -8.714 3.435 1.00 0.00 C ATOM 622 C LYS A 44 -2.661 -9.964 3.359 1.00 0.00 C ATOM 623 O LYS A 44 -2.170 -11.064 3.191 1.00 0.00 O ATOM 624 CB LYS A 44 -0.554 -8.974 4.311 1.00 0.00 C ATOM 625 CG LYS A 44 0.260 -7.688 4.452 1.00 0.00 C ATOM 626 CD LYS A 44 1.153 -7.785 5.691 1.00 0.00 C ATOM 627 CE LYS A 44 0.281 -7.932 6.940 1.00 0.00 C ATOM 628 NZ LYS A 44 1.092 -7.345 8.043 1.00 0.00 N ATOM 0 H LYS A 44 -2.571 -6.735 3.587 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.504 -8.458 2.413 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.865 -9.329 5.294 1.00 0.00 H new ATOM 0 HB3 LYS A 44 0.061 -9.758 3.869 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.870 -7.531 3.562 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.407 -6.830 4.537 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.825 -8.638 5.602 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.777 -6.895 5.773 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.667 -7.407 6.824 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.045 -8.978 7.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 0.882 -7.843 8.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.103 -7.444 7.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.858 -6.337 8.148 1.00 0.00 H new HETATM 642 N NH2 A 45 -3.956 -9.842 3.475 1.00 0.00 N TER 645 NH2 A 45 ATOM 646 N GLY B 45 13.440 15.694 5.404 1.00 0.00 N ATOM 647 CA GLY B 45 12.930 15.157 4.112 1.00 0.00 C ATOM 648 C GLY B 45 11.695 14.292 4.369 1.00 0.00 C ATOM 649 O GLY B 45 10.640 14.788 4.715 1.00 0.00 O ATOM 0 HA2 GLY B 45 12.679 15.977 3.439 1.00 0.00 H new ATOM 0 HA3 GLY B 45 13.704 14.567 3.621 1.00 0.00 H new ATOM 653 N THR B 46 11.816 13.004 4.203 1.00 0.00 N ATOM 654 CA THR B 46 10.647 12.107 4.440 1.00 0.00 C ATOM 655 C THR B 46 9.438 12.587 3.624 1.00 0.00 C ATOM 656 O THR B 46 8.437 12.986 4.185 1.00 0.00 O ATOM 657 CB THR B 46 10.361 12.217 5.938 1.00 0.00 C ATOM 658 OG1 THR B 46 11.558 11.980 6.664 1.00 0.00 O ATOM 659 CG2 THR B 46 9.308 11.182 6.334 1.00 0.00 C ATOM 0 H THR B 46 12.673 12.533 3.914 1.00 0.00 H new ATOM 0 HA THR B 46 10.846 11.079 4.138 1.00 0.00 H new ATOM 0 HB THR B 46 9.989 13.216 6.166 1.00 0.00 H new ATOM 0 HG1 THR B 46 11.378 12.052 7.625 1.00 0.00 H new ATOM 0 HG21 THR B 46 9.104 11.261 7.402 1.00 0.00 H new ATOM 0 HG22 THR B 46 8.390 11.365 5.775 1.00 0.00 H new ATOM 0 HG23 THR B 46 9.678 10.182 6.108 1.00 0.00 H new ATOM 667 N PRO B 47 9.569 12.533 2.319 1.00 0.00 N ATOM 668 CA PRO B 47 8.464 12.971 1.430 1.00 0.00 C ATOM 669 C PRO B 47 7.320 11.945 1.454 1.00 0.00 C ATOM 670 O PRO B 47 7.475 10.844 0.963 1.00 0.00 O ATOM 671 CB PRO B 47 9.113 13.024 0.050 1.00 0.00 C ATOM 672 CG PRO B 47 10.264 12.073 0.127 1.00 0.00 C ATOM 673 CD PRO B 47 10.738 12.067 1.557 1.00 0.00 C ATOM 0 HA PRO B 47 8.027 13.924 1.728 1.00 0.00 H new ATOM 0 HB2 PRO B 47 8.409 12.730 -0.729 1.00 0.00 H new ATOM 0 HB3 PRO B 47 9.450 14.033 -0.189 1.00 0.00 H new ATOM 0 HG2 PRO B 47 9.959 11.073 -0.182 1.00 0.00 H new ATOM 0 HG3 PRO B 47 11.066 12.383 -0.543 1.00 0.00 H new ATOM 0 HD2 PRO B 47 11.048 11.070 1.871 1.00 0.00 H new ATOM 0 HD3 PRO B 47 11.595 12.726 1.697 1.00 0.00 H new ATOM 681 N PRO B 48 6.204 12.333 2.026 1.00 0.00 N ATOM 682 CA PRO B 48 5.039 11.416 2.101 1.00 0.00 C ATOM 683 C PRO B 48 4.408 11.238 0.713 1.00 0.00 C ATOM 684 O PRO B 48 4.692 11.996 -0.193 1.00 0.00 O ATOM 685 CB PRO B 48 4.078 12.130 3.048 1.00 0.00 C ATOM 686 CG PRO B 48 4.444 13.577 2.948 1.00 0.00 C ATOM 687 CD PRO B 48 5.919 13.636 2.648 1.00 0.00 C ATOM 0 HA PRO B 48 5.303 10.416 2.446 1.00 0.00 H new ATOM 0 HB2 PRO B 48 3.041 11.964 2.758 1.00 0.00 H new ATOM 0 HB3 PRO B 48 4.185 11.765 4.069 1.00 0.00 H new ATOM 0 HG2 PRO B 48 3.870 14.067 2.161 1.00 0.00 H new ATOM 0 HG3 PRO B 48 4.218 14.098 3.879 1.00 0.00 H new ATOM 0 HD2 PRO B 48 6.158 14.461 1.976 1.00 0.00 H new ATOM 0 HD3 PRO B 48 6.506 13.783 3.555 1.00 0.00 H new ATOM 695 N PRO B 49 3.567 10.239 0.589 1.00 0.00 N ATOM 696 CA PRO B 49 2.897 9.970 -0.708 1.00 0.00 C ATOM 697 C PRO B 49 1.827 11.036 -0.986 1.00 0.00 C ATOM 698 O PRO B 49 1.294 11.627 -0.069 1.00 0.00 O ATOM 699 CB PRO B 49 2.262 8.597 -0.507 1.00 0.00 C ATOM 700 CG PRO B 49 2.074 8.467 0.970 1.00 0.00 C ATOM 701 CD PRO B 49 3.165 9.275 1.626 1.00 0.00 C ATOM 0 HA PRO B 49 3.579 9.995 -1.558 1.00 0.00 H new ATOM 0 HB2 PRO B 49 1.311 8.522 -1.034 1.00 0.00 H new ATOM 0 HB3 PRO B 49 2.904 7.805 -0.894 1.00 0.00 H new ATOM 0 HG2 PRO B 49 1.091 8.833 1.267 1.00 0.00 H new ATOM 0 HG3 PRO B 49 2.131 7.422 1.276 1.00 0.00 H new ATOM 0 HD2 PRO B 49 2.804 9.780 2.522 1.00 0.00 H new ATOM 0 HD3 PRO B 49 4.001 8.645 1.930 1.00 0.00 H new ATOM 709 N PRO B 50 1.548 11.250 -2.249 1.00 0.00 N ATOM 710 CA PRO B 50 0.531 12.261 -2.638 1.00 0.00 C ATOM 711 C PRO B 50 -0.878 11.758 -2.310 1.00 0.00 C ATOM 712 O PRO B 50 -1.428 10.925 -3.003 1.00 0.00 O ATOM 713 CB PRO B 50 0.721 12.401 -4.145 1.00 0.00 C ATOM 714 CG PRO B 50 1.332 11.106 -4.580 1.00 0.00 C ATOM 715 CD PRO B 50 2.140 10.585 -3.421 1.00 0.00 C ATOM 0 HA PRO B 50 0.645 13.207 -2.110 1.00 0.00 H new ATOM 0 HB2 PRO B 50 -0.230 12.578 -4.648 1.00 0.00 H new ATOM 0 HB3 PRO B 50 1.370 13.244 -4.385 1.00 0.00 H new ATOM 0 HG2 PRO B 50 0.559 10.391 -4.863 1.00 0.00 H new ATOM 0 HG3 PRO B 50 1.965 11.254 -5.455 1.00 0.00 H new ATOM 0 HD2 PRO B 50 2.071 9.500 -3.342 1.00 0.00 H new ATOM 0 HD3 PRO B 50 3.197 10.830 -3.528 1.00 0.00 H new ATOM 723 N TYR B 51 -1.467 12.260 -1.259 1.00 0.00 N ATOM 724 CA TYR B 51 -2.841 11.815 -0.888 1.00 0.00 C ATOM 725 C TYR B 51 -3.354 12.620 0.308 1.00 0.00 C ATOM 726 O TYR B 51 -4.223 13.459 0.178 1.00 0.00 O ATOM 727 CB TYR B 51 -2.695 10.338 -0.516 1.00 0.00 C ATOM 728 CG TYR B 51 -4.028 9.799 -0.056 1.00 0.00 C ATOM 729 CD1 TYR B 51 -4.995 9.427 -0.998 1.00 0.00 C ATOM 730 CD2 TYR B 51 -4.297 9.671 1.311 1.00 0.00 C ATOM 731 CE1 TYR B 51 -6.231 8.926 -0.571 1.00 0.00 C ATOM 732 CE2 TYR B 51 -5.534 9.170 1.737 1.00 0.00 C ATOM 733 CZ TYR B 51 -6.500 8.798 0.796 1.00 0.00 C ATOM 734 OH TYR B 51 -7.719 8.303 1.217 1.00 0.00 O ATOM 0 H TYR B 51 -1.056 12.959 -0.641 1.00 0.00 H new ATOM 0 HA TYR B 51 -3.554 11.962 -1.699 1.00 0.00 H new ATOM 0 HB2 TYR B 51 -2.338 9.770 -1.375 1.00 0.00 H new ATOM 0 HB3 TYR B 51 -1.952 10.223 0.274 1.00 0.00 H new ATOM 0 HD1 TYR B 51 -4.788 9.526 -2.053 1.00 0.00 H new ATOM 0 HD2 TYR B 51 -3.551 9.958 2.038 1.00 0.00 H new ATOM 0 HE1 TYR B 51 -6.977 8.638 -1.297 1.00 0.00 H new ATOM 0 HE2 TYR B 51 -5.742 9.071 2.792 1.00 0.00 H new ATOM 0 HH TYR B 51 -7.585 7.718 1.992 1.00 0.00 H new ATOM 744 N THR B 52 -2.820 12.375 1.475 1.00 0.00 N ATOM 745 CA THR B 52 -3.276 13.130 2.678 1.00 0.00 C ATOM 746 C THR B 52 -2.244 13.001 3.803 1.00 0.00 C ATOM 747 O THR B 52 -1.637 11.966 3.986 1.00 0.00 O ATOM 748 CB THR B 52 -4.596 12.471 3.082 1.00 0.00 C ATOM 749 OG1 THR B 52 -5.549 12.648 2.045 1.00 0.00 O ATOM 750 CG2 THR B 52 -5.114 13.110 4.370 1.00 0.00 C ATOM 0 H THR B 52 -2.088 11.685 1.647 1.00 0.00 H new ATOM 0 HA THR B 52 -3.397 14.195 2.478 1.00 0.00 H new ATOM 0 HB THR B 52 -4.435 11.406 3.248 1.00 0.00 H new ATOM 0 HG1 THR B 52 -5.236 13.342 1.428 1.00 0.00 H new ATOM 0 HG21 THR B 52 -6.055 12.640 4.657 1.00 0.00 H new ATOM 0 HG22 THR B 52 -4.382 12.971 5.165 1.00 0.00 H new ATOM 0 HG23 THR B 52 -5.276 14.176 4.208 1.00 0.00 H new ATOM 758 N VAL B 53 -2.044 14.047 4.558 1.00 0.00 N ATOM 759 CA VAL B 53 -1.052 13.982 5.670 1.00 0.00 C ATOM 760 C VAL B 53 -1.608 13.146 6.826 1.00 0.00 C ATOM 761 O VAL B 53 -2.554 13.530 7.483 1.00 0.00 O ATOM 762 CB VAL B 53 -0.848 15.433 6.104 1.00 0.00 C ATOM 763 CG1 VAL B 53 -2.182 16.019 6.573 1.00 0.00 C ATOM 764 CG2 VAL B 53 0.163 15.487 7.251 1.00 0.00 C ATOM 0 H VAL B 53 -2.523 14.942 4.454 1.00 0.00 H new ATOM 0 HA VAL B 53 -0.116 13.514 5.363 1.00 0.00 H new ATOM 0 HB VAL B 53 -0.472 16.013 5.261 1.00 0.00 H new ATOM 0 HG11 VAL B 53 -2.036 17.054 6.882 1.00 0.00 H new ATOM 0 HG12 VAL B 53 -2.903 15.983 5.756 1.00 0.00 H new ATOM 0 HG13 VAL B 53 -2.559 15.438 7.415 1.00 0.00 H new ATOM 0 HG21 VAL B 53 0.308 16.522 7.560 1.00 0.00 H new ATOM 0 HG22 VAL B 53 -0.211 14.906 8.094 1.00 0.00 H new ATOM 0 HG23 VAL B 53 1.114 15.071 6.918 1.00 0.00 H new ATOM 774 N GLY B 54 -1.026 12.006 7.081 1.00 0.00 N ATOM 775 CA GLY B 54 -1.521 11.148 8.193 1.00 0.00 C ATOM 776 C GLY B 54 -0.371 10.294 8.728 1.00 0.00 C ATOM 777 O GLY B 54 0.768 10.691 8.551 1.00 0.00 O ATOM 778 OXT GLY B 54 -0.650 9.257 9.308 1.00 0.00 O ATOM 0 H GLY B 54 -0.229 11.632 6.567 1.00 0.00 H new ATOM 0 HA2 GLY B 54 -1.930 11.768 8.991 1.00 0.00 H new ATOM 0 HA3 GLY B 54 -2.330 10.508 7.841 1.00 0.00 H new TER 782 GLY B 54