USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 302 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 GLY N :NH3+ -172:sc= 0 (180deg=-0.0909) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 33:sc= 0.759 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 8:sc= 1.1 USER MOD Single : A 14 GLN : amide:sc=-0.00164 K(o=-0.0016,f=-0.74) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.0004) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 130:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= -0.0903 K(o=-0.09,f=-0.83) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -111:sc= 1.34 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.765 -6.404 -13.060 1.00 0.00 N ATOM 2 CA GLY A 1 -10.725 -6.171 -14.122 1.00 0.00 C ATOM 3 C GLY A 1 -12.127 -6.606 -13.744 1.00 0.00 C ATOM 4 O GLY A 1 -13.106 -5.960 -14.115 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.855 -5.969 -13.313 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.116 -5.983 -12.176 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.635 -7.427 -12.928 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.733 -5.111 -14.374 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.410 -6.709 -15.016 1.00 0.00 H new ATOM 8 N SER A 2 -12.224 -7.707 -13.005 1.00 0.00 N ATOM 9 CA SER A 2 -13.516 -8.231 -12.580 1.00 0.00 C ATOM 10 C SER A 2 -13.630 -8.233 -11.059 1.00 0.00 C ATOM 11 O SER A 2 -12.623 -8.183 -10.351 1.00 0.00 O ATOM 12 CB SER A 2 -13.717 -9.648 -13.120 1.00 0.00 C ATOM 13 OG SER A 2 -15.057 -10.076 -12.944 1.00 0.00 O ATOM 0 H SER A 2 -11.423 -8.253 -12.688 1.00 0.00 H new ATOM 0 HA SER A 2 -14.293 -7.582 -12.983 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.459 -9.677 -14.179 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.043 -10.335 -12.608 1.00 0.00 H new ATOM 0 HG SER A 2 -15.160 -10.984 -13.299 1.00 0.00 H new ATOM 19 N SER A 3 -14.861 -8.291 -10.563 1.00 0.00 N ATOM 20 CA SER A 3 -15.107 -8.295 -9.126 1.00 0.00 C ATOM 21 C SER A 3 -14.965 -9.703 -8.555 1.00 0.00 C ATOM 22 O SER A 3 -15.767 -10.588 -8.849 1.00 0.00 O ATOM 23 CB SER A 3 -16.503 -7.749 -8.824 1.00 0.00 C ATOM 24 OG SER A 3 -17.508 -8.600 -9.347 1.00 0.00 O ATOM 0 H SER A 3 -15.704 -8.336 -11.135 1.00 0.00 H new ATOM 0 HA SER A 3 -14.364 -7.653 -8.654 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.632 -7.648 -7.746 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.607 -6.752 -9.252 1.00 0.00 H new ATOM 0 HG SER A 3 -17.200 -9.530 -9.311 1.00 0.00 H new ATOM 30 N GLY A 4 -13.937 -9.902 -7.736 1.00 0.00 N ATOM 31 CA GLY A 4 -13.707 -11.204 -7.137 1.00 0.00 C ATOM 32 C GLY A 4 -12.903 -11.118 -5.854 1.00 0.00 C ATOM 33 O GLY A 4 -13.311 -11.646 -4.820 1.00 0.00 O ATOM 0 H GLY A 4 -13.259 -9.185 -7.477 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.666 -11.680 -6.930 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.182 -11.841 -7.849 1.00 0.00 H new ATOM 37 N SER A 5 -11.753 -10.454 -5.922 1.00 0.00 N ATOM 38 CA SER A 5 -10.885 -10.306 -4.760 1.00 0.00 C ATOM 39 C SER A 5 -10.492 -8.845 -4.558 1.00 0.00 C ATOM 40 O SER A 5 -10.351 -8.090 -5.521 1.00 0.00 O ATOM 41 CB SER A 5 -9.631 -11.166 -4.920 1.00 0.00 C ATOM 42 OG SER A 5 -9.939 -12.407 -5.532 1.00 0.00 O ATOM 0 H SER A 5 -11.401 -10.010 -6.770 1.00 0.00 H new ATOM 0 HA SER A 5 -11.436 -10.641 -3.881 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.895 -10.633 -5.522 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.179 -11.341 -3.944 1.00 0.00 H new ATOM 0 HG SER A 5 -9.121 -12.938 -5.625 1.00 0.00 H new ATOM 48 N SER A 6 -10.316 -8.455 -3.300 1.00 0.00 N ATOM 49 CA SER A 6 -9.942 -7.084 -2.971 1.00 0.00 C ATOM 50 C SER A 6 -9.380 -7.001 -1.555 1.00 0.00 C ATOM 51 O SER A 6 -10.066 -7.312 -0.583 1.00 0.00 O ATOM 52 CB SER A 6 -11.151 -6.157 -3.107 1.00 0.00 C ATOM 53 OG SER A 6 -11.423 -5.871 -4.468 1.00 0.00 O ATOM 0 H SER A 6 -10.426 -9.068 -2.492 1.00 0.00 H new ATOM 0 HA SER A 6 -9.169 -6.766 -3.670 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.024 -6.622 -2.648 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.964 -5.229 -2.567 1.00 0.00 H new ATOM 0 HG SER A 6 -10.855 -6.429 -5.039 1.00 0.00 H new ATOM 59 N GLY A 7 -8.124 -6.576 -1.447 1.00 0.00 N ATOM 60 CA GLY A 7 -7.489 -6.459 -0.147 1.00 0.00 C ATOM 61 C GLY A 7 -5.980 -6.361 -0.246 1.00 0.00 C ATOM 62 O GLY A 7 -5.449 -5.760 -1.181 1.00 0.00 O ATOM 0 H GLY A 7 -7.535 -6.311 -2.237 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.875 -5.577 0.364 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.755 -7.322 0.463 1.00 0.00 H new ATOM 66 N LEU A 8 -5.286 -6.952 0.720 1.00 0.00 N ATOM 67 CA LEU A 8 -3.827 -6.928 0.740 1.00 0.00 C ATOM 68 C LEU A 8 -3.270 -8.214 1.341 1.00 0.00 C ATOM 69 O LEU A 8 -3.944 -8.922 2.089 1.00 0.00 O ATOM 70 CB LEU A 8 -3.328 -5.720 1.536 1.00 0.00 C ATOM 71 CG LEU A 8 -3.372 -4.374 0.811 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.066 -3.239 1.775 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.395 -4.364 -0.355 1.00 0.00 C ATOM 0 H LEU A 8 -5.710 -7.454 1.500 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.475 -6.848 -0.288 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.922 -5.639 2.446 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.300 -5.912 1.842 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.378 -4.228 0.417 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.102 -2.289 1.242 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.805 -3.233 2.576 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.072 -3.380 2.199 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.440 -3.399 -0.859 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.384 -4.533 0.016 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.660 -5.153 -1.058 1.00 0.00 H new ATOM 85 N PRO A 9 -2.007 -8.523 1.010 1.00 0.00 N ATOM 86 CA PRO A 9 -1.329 -9.723 1.510 1.00 0.00 C ATOM 87 C PRO A 9 -1.022 -9.637 3.001 1.00 0.00 C ATOM 88 O PRO A 9 -1.124 -8.578 3.620 1.00 0.00 O ATOM 89 CB PRO A 9 -0.032 -9.762 0.697 1.00 0.00 C ATOM 90 CG PRO A 9 0.214 -8.345 0.309 1.00 0.00 C ATOM 91 CD PRO A 9 -1.143 -7.724 0.125 1.00 0.00 C ATOM 0 HA PRO A 9 -1.945 -10.616 1.399 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.793 -10.160 1.287 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.134 -10.401 -0.180 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.781 -7.822 1.079 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.797 -8.288 -0.610 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.144 -6.671 0.406 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.472 -7.777 -0.913 1.00 0.00 H new ATOM 99 N PRO A 10 -0.635 -10.777 3.593 1.00 0.00 N ATOM 100 CA PRO A 10 -0.303 -10.856 5.018 1.00 0.00 C ATOM 101 C PRO A 10 0.994 -10.128 5.352 1.00 0.00 C ATOM 102 O PRO A 10 2.078 -10.560 4.963 1.00 0.00 O ATOM 103 CB PRO A 10 -0.151 -12.359 5.264 1.00 0.00 C ATOM 104 CG PRO A 10 0.215 -12.925 3.936 1.00 0.00 C ATOM 105 CD PRO A 10 -0.491 -12.077 2.915 1.00 0.00 C ATOM 0 HA PRO A 10 -1.063 -10.383 5.640 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.620 -12.563 6.007 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.077 -12.795 5.638 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.294 -12.900 3.785 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.093 -13.968 3.858 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.088 -11.989 1.996 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.459 -12.498 2.643 1.00 0.00 H new ATOM 113 N GLY A 11 0.875 -9.019 6.079 1.00 0.00 N ATOM 114 CA GLY A 11 2.046 -8.250 6.454 1.00 0.00 C ATOM 115 C GLY A 11 1.963 -6.808 5.993 1.00 0.00 C ATOM 116 O GLY A 11 2.737 -5.961 6.440 1.00 0.00 O ATOM 0 H GLY A 11 -0.011 -8.641 6.414 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.163 -8.276 7.537 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.935 -8.715 6.027 1.00 0.00 H new ATOM 120 N TRP A 12 1.026 -6.528 5.095 1.00 0.00 N ATOM 121 CA TRP A 12 0.847 -5.179 4.571 1.00 0.00 C ATOM 122 C TRP A 12 -0.380 -4.515 5.186 1.00 0.00 C ATOM 123 O TRP A 12 -1.392 -5.169 5.434 1.00 0.00 O ATOM 124 CB TRP A 12 0.714 -5.214 3.048 1.00 0.00 C ATOM 125 CG TRP A 12 2.028 -5.120 2.334 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.761 -6.154 1.826 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.766 -3.925 2.051 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.910 -5.675 1.245 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.936 -4.311 1.368 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.551 -2.568 2.306 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.886 -3.388 0.940 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.495 -1.653 1.881 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.650 -2.066 1.203 1.00 0.00 C ATOM 0 H TRP A 12 0.378 -7.217 4.714 1.00 0.00 H new ATOM 0 HA TRP A 12 1.726 -4.593 4.838 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.215 -6.138 2.755 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.075 -4.391 2.727 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.479 -7.195 1.874 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.628 -6.243 0.795 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.663 -2.240 2.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.778 -3.704 0.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.340 -0.602 2.075 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.368 -1.326 0.882 1.00 0.00 H new ATOM 144 N GLU A 13 -0.283 -3.211 5.430 1.00 0.00 N ATOM 145 CA GLU A 13 -1.387 -2.460 6.016 1.00 0.00 C ATOM 146 C GLU A 13 -2.028 -1.539 4.983 1.00 0.00 C ATOM 147 O GLU A 13 -1.491 -1.343 3.893 1.00 0.00 O ATOM 148 CB GLU A 13 -0.896 -1.641 7.211 1.00 0.00 C ATOM 149 CG GLU A 13 -1.949 -1.446 8.290 1.00 0.00 C ATOM 150 CD GLU A 13 -2.567 -2.753 8.745 1.00 0.00 C ATOM 151 OE1 GLU A 13 -1.978 -3.413 9.626 1.00 0.00 O ATOM 152 OE2 GLU A 13 -3.641 -3.115 8.219 1.00 0.00 O ATOM 0 H GLU A 13 0.548 -2.654 5.231 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.138 -3.173 6.356 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.028 -2.135 7.647 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.563 -0.664 6.859 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.498 -0.944 9.146 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.733 -0.790 7.913 1.00 0.00 H new ATOM 159 N GLN A 14 -3.180 -0.977 5.334 1.00 0.00 N ATOM 160 CA GLN A 14 -3.896 -0.077 4.437 1.00 0.00 C ATOM 161 C GLN A 14 -4.220 1.240 5.132 1.00 0.00 C ATOM 162 O GLN A 14 -4.976 1.271 6.104 1.00 0.00 O ATOM 163 CB GLN A 14 -5.183 -0.737 3.941 1.00 0.00 C ATOM 164 CG GLN A 14 -5.786 -0.053 2.723 1.00 0.00 C ATOM 165 CD GLN A 14 -7.268 -0.336 2.569 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.795 -1.284 3.154 1.00 0.00 O ATOM 167 NE2 GLN A 14 -7.948 0.485 1.779 1.00 0.00 N ATOM 0 H GLN A 14 -3.638 -1.129 6.233 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.252 0.134 3.583 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.977 -1.779 3.697 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.916 -0.737 4.748 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.632 1.023 2.802 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.261 -0.386 1.827 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.471 1.257 1.314 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.948 0.344 1.636 1.00 0.00 H new ATOM 176 N ARG A 15 -3.645 2.328 4.628 1.00 0.00 N ATOM 177 CA ARG A 15 -3.872 3.648 5.203 1.00 0.00 C ATOM 178 C ARG A 15 -4.023 4.699 4.106 1.00 0.00 C ATOM 179 O ARG A 15 -3.756 4.432 2.935 1.00 0.00 O ATOM 180 CB ARG A 15 -2.719 4.029 6.133 1.00 0.00 C ATOM 181 CG ARG A 15 -2.551 3.084 7.312 1.00 0.00 C ATOM 182 CD ARG A 15 -1.652 3.684 8.382 1.00 0.00 C ATOM 183 NE ARG A 15 -1.552 2.823 9.557 1.00 0.00 N ATOM 184 CZ ARG A 15 -0.899 1.666 9.569 1.00 0.00 C ATOM 185 NH1 ARG A 15 -0.291 1.234 8.473 1.00 0.00 N ATOM 186 NH2 ARG A 15 -0.853 0.939 10.677 1.00 0.00 N ATOM 0 H ARG A 15 -3.019 2.321 3.823 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.797 3.612 5.779 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.792 4.050 5.560 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.884 5.039 6.508 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.527 2.858 7.740 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.128 2.141 6.966 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.657 3.850 7.969 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.041 4.658 8.678 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.009 3.127 10.417 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.324 1.790 7.619 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.210 0.345 8.484 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.320 1.268 11.522 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.351 0.051 10.684 1.00 0.00 H new ATOM 200 N VAL A 16 -4.454 5.895 4.495 1.00 0.00 N ATOM 201 CA VAL A 16 -4.640 6.986 3.545 1.00 0.00 C ATOM 202 C VAL A 16 -4.003 8.274 4.057 1.00 0.00 C ATOM 203 O VAL A 16 -3.911 8.496 5.264 1.00 0.00 O ATOM 204 CB VAL A 16 -6.133 7.240 3.268 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.303 8.245 2.139 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.843 5.934 2.942 1.00 0.00 C ATOM 0 H VAL A 16 -4.681 6.133 5.461 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.152 6.686 2.618 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.586 7.659 4.166 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.365 8.412 1.957 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.830 9.187 2.416 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.837 7.857 1.233 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.897 6.131 2.749 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.390 5.484 2.058 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.751 5.249 3.785 1.00 0.00 H new ATOM 216 N ASP A 17 -3.565 9.119 3.131 1.00 0.00 N ATOM 217 CA ASP A 17 -2.938 10.386 3.488 1.00 0.00 C ATOM 218 C ASP A 17 -3.968 11.511 3.524 1.00 0.00 C ATOM 219 O ASP A 17 -5.155 11.285 3.289 1.00 0.00 O ATOM 220 CB ASP A 17 -1.827 10.728 2.493 1.00 0.00 C ATOM 221 CG ASP A 17 -0.706 11.526 3.129 1.00 0.00 C ATOM 222 OD1 ASP A 17 -0.399 11.278 4.314 1.00 0.00 O ATOM 223 OD2 ASP A 17 -0.137 12.400 2.443 1.00 0.00 O ATOM 0 H ASP A 17 -3.632 8.950 2.127 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.505 10.281 4.483 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.421 9.807 2.075 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.248 11.296 1.664 1.00 0.00 H new ATOM 228 N GLN A 18 -3.506 12.721 3.821 1.00 0.00 N ATOM 229 CA GLN A 18 -4.388 13.880 3.890 1.00 0.00 C ATOM 230 C GLN A 18 -4.743 14.378 2.493 1.00 0.00 C ATOM 231 O GLN A 18 -5.527 15.314 2.337 1.00 0.00 O ATOM 232 CB GLN A 18 -3.728 15.002 4.693 1.00 0.00 C ATOM 233 CG GLN A 18 -2.569 15.668 3.968 1.00 0.00 C ATOM 234 CD GLN A 18 -1.891 16.733 4.808 1.00 0.00 C ATOM 235 OE1 GLN A 18 -1.645 16.538 5.999 1.00 0.00 O ATOM 236 NE2 GLN A 18 -1.584 17.867 4.190 1.00 0.00 N ATOM 0 H GLN A 18 -2.526 12.924 4.018 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.307 13.577 4.391 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.478 15.756 4.932 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.370 14.598 5.640 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.837 14.911 3.688 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.933 16.117 3.044 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.806 17.986 3.202 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.126 18.620 4.704 1.00 0.00 H new ATOM 245 N HIS A 19 -4.158 13.747 1.479 1.00 0.00 N ATOM 246 CA HIS A 19 -4.413 14.127 0.094 1.00 0.00 C ATOM 247 C HIS A 19 -5.504 13.253 -0.517 1.00 0.00 C ATOM 248 O HIS A 19 -6.166 13.649 -1.475 1.00 0.00 O ATOM 249 CB HIS A 19 -3.131 14.013 -0.732 1.00 0.00 C ATOM 250 CG HIS A 19 -2.154 15.119 -0.475 1.00 0.00 C ATOM 251 ND1 HIS A 19 -2.368 16.420 -0.874 1.00 0.00 N ATOM 252 CD2 HIS A 19 -0.951 15.110 0.146 1.00 0.00 C ATOM 253 CE1 HIS A 19 -1.339 17.166 -0.511 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.465 16.394 0.111 1.00 0.00 N ATOM 0 H HIS A 19 -3.505 12.971 1.591 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.753 15.163 0.084 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.652 13.058 -0.515 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.390 14.006 -1.791 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.464 14.253 0.587 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.231 18.225 -0.692 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.426 16.702 0.502 1.00 0.00 H new ATOM 262 N GLY A 20 -5.686 12.061 0.045 1.00 0.00 N ATOM 263 CA GLY A 20 -6.698 11.151 -0.458 1.00 0.00 C ATOM 264 C GLY A 20 -6.105 10.017 -1.271 1.00 0.00 C ATOM 265 O GLY A 20 -6.828 9.275 -1.935 1.00 0.00 O ATOM 0 H GLY A 20 -5.151 11.710 0.839 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.260 10.738 0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.406 11.705 -1.075 1.00 0.00 H new ATOM 269 N ARG A 21 -4.783 9.883 -1.220 1.00 0.00 N ATOM 270 CA ARG A 21 -4.093 8.833 -1.960 1.00 0.00 C ATOM 271 C ARG A 21 -3.826 7.624 -1.067 1.00 0.00 C ATOM 272 O ARG A 21 -2.977 7.672 -0.177 1.00 0.00 O ATOM 273 CB ARG A 21 -2.775 9.362 -2.526 1.00 0.00 C ATOM 274 CG ARG A 21 -2.954 10.313 -3.699 1.00 0.00 C ATOM 275 CD ARG A 21 -1.691 10.402 -4.542 1.00 0.00 C ATOM 276 NE ARG A 21 -1.744 11.512 -5.490 1.00 0.00 N ATOM 277 CZ ARG A 21 -0.762 11.801 -6.338 1.00 0.00 C ATOM 278 NH1 ARG A 21 0.341 11.067 -6.354 1.00 0.00 N ATOM 279 NH2 ARG A 21 -0.884 12.827 -7.170 1.00 0.00 N ATOM 0 H ARG A 21 -4.169 10.488 -0.674 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.736 8.521 -2.783 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.229 9.874 -1.734 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.161 8.519 -2.843 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.784 9.975 -4.320 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.216 11.304 -3.329 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.827 10.524 -3.889 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.551 9.467 -5.085 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.580 12.097 -5.502 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.438 10.278 -5.715 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.093 11.291 -7.006 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.732 13.394 -7.159 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.130 13.048 -7.821 1.00 0.00 H new ATOM 293 N VAL A 22 -4.559 6.542 -1.310 1.00 0.00 N ATOM 294 CA VAL A 22 -4.402 5.321 -0.530 1.00 0.00 C ATOM 295 C VAL A 22 -2.984 4.772 -0.648 1.00 0.00 C ATOM 296 O VAL A 22 -2.409 4.739 -1.736 1.00 0.00 O ATOM 297 CB VAL A 22 -5.400 4.237 -0.978 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.125 2.926 -0.255 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.829 4.697 -0.737 1.00 0.00 C ATOM 0 H VAL A 22 -5.268 6.487 -2.041 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.602 5.581 0.509 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.271 4.069 -2.047 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.840 2.172 -0.584 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.113 2.590 -0.482 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.225 3.076 0.820 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.521 3.919 -1.059 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.974 4.894 0.325 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.018 5.608 -1.304 1.00 0.00 H new ATOM 309 N TYR A 23 -2.427 4.341 0.478 1.00 0.00 N ATOM 310 CA TYR A 23 -1.075 3.794 0.502 1.00 0.00 C ATOM 311 C TYR A 23 -0.956 2.681 1.537 1.00 0.00 C ATOM 312 O TYR A 23 -1.565 2.743 2.606 1.00 0.00 O ATOM 313 CB TYR A 23 -0.061 4.899 0.804 1.00 0.00 C ATOM 314 CG TYR A 23 -0.178 5.460 2.203 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.380 4.795 3.289 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.844 6.657 2.439 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.276 5.305 4.568 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.952 7.174 3.715 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.391 6.495 4.776 1.00 0.00 C ATOM 320 OH TYR A 23 -0.495 7.006 6.050 1.00 0.00 O ATOM 0 H TYR A 23 -2.891 4.360 1.386 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.862 3.374 -0.481 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.946 4.506 0.662 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.192 5.708 0.085 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.904 3.864 3.130 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.284 7.192 1.610 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.714 4.775 5.401 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.473 8.105 3.881 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.993 7.850 6.024 1.00 0.00 H new ATOM 330 N TYR A 24 -0.168 1.663 1.215 1.00 0.00 N ATOM 331 CA TYR A 24 0.032 0.534 2.115 1.00 0.00 C ATOM 332 C TYR A 24 1.312 0.703 2.926 1.00 0.00 C ATOM 333 O TYR A 24 2.252 1.371 2.494 1.00 0.00 O ATOM 334 CB TYR A 24 0.086 -0.774 1.323 1.00 0.00 C ATOM 335 CG TYR A 24 -0.997 -0.893 0.274 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.279 -0.412 0.513 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.739 -1.486 -0.956 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.271 -0.519 -0.442 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.725 -1.596 -1.916 1.00 0.00 C ATOM 340 CZ TYR A 24 -2.989 -1.112 -1.655 1.00 0.00 C ATOM 341 OH TYR A 24 -3.974 -1.219 -2.609 1.00 0.00 O ATOM 0 H TYR A 24 0.344 1.596 0.335 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.811 0.499 2.805 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.059 -0.856 0.839 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.003 -1.612 2.015 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.503 0.053 1.462 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.250 -1.867 -1.164 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.262 -0.140 -0.240 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.507 -2.059 -2.867 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.638 -0.882 -3.466 1.00 0.00 H new ATOM 351 N VAL A 25 1.341 0.093 4.107 1.00 0.00 N ATOM 352 CA VAL A 25 2.506 0.173 4.981 1.00 0.00 C ATOM 353 C VAL A 25 2.942 -1.212 5.446 1.00 0.00 C ATOM 354 O VAL A 25 2.196 -1.909 6.134 1.00 0.00 O ATOM 355 CB VAL A 25 2.224 1.052 6.213 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.507 1.316 6.987 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.564 2.358 5.796 1.00 0.00 C ATOM 0 H VAL A 25 0.571 -0.462 4.481 1.00 0.00 H new ATOM 0 HA VAL A 25 3.308 0.625 4.398 1.00 0.00 H new ATOM 0 HB VAL A 25 1.537 0.518 6.869 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.287 1.939 7.854 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.933 0.369 7.319 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.221 1.829 6.343 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.372 2.967 6.679 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.225 2.899 5.119 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.622 2.145 5.291 1.00 0.00 H new ATOM 367 N ASP A 26 4.153 -1.604 5.067 1.00 0.00 N ATOM 368 CA ASP A 26 4.689 -2.905 5.446 1.00 0.00 C ATOM 369 C ASP A 26 5.272 -2.863 6.855 1.00 0.00 C ATOM 370 O ASP A 26 6.141 -2.044 7.156 1.00 0.00 O ATOM 371 CB ASP A 26 5.762 -3.349 4.450 1.00 0.00 C ATOM 372 CG ASP A 26 5.867 -4.858 4.347 1.00 0.00 C ATOM 373 OD1 ASP A 26 5.396 -5.551 5.274 1.00 0.00 O ATOM 374 OD2 ASP A 26 6.420 -5.346 3.340 1.00 0.00 O ATOM 0 H ASP A 26 4.782 -1.039 4.497 1.00 0.00 H new ATOM 0 HA ASP A 26 3.871 -3.625 5.432 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.535 -2.936 3.467 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.726 -2.940 4.753 1.00 0.00 H new ATOM 379 N HIS A 27 4.786 -3.751 7.718 1.00 0.00 N ATOM 380 CA HIS A 27 5.259 -3.814 9.097 1.00 0.00 C ATOM 381 C HIS A 27 6.516 -4.673 9.202 1.00 0.00 C ATOM 382 O HIS A 27 7.224 -4.635 10.208 1.00 0.00 O ATOM 383 CB HIS A 27 4.166 -4.375 10.007 1.00 0.00 C ATOM 384 CG HIS A 27 2.975 -3.477 10.137 1.00 0.00 C ATOM 385 ND1 HIS A 27 2.967 -2.345 10.925 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.747 -3.546 9.572 1.00 0.00 C ATOM 387 CE1 HIS A 27 1.787 -1.759 10.841 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.027 -2.468 10.025 1.00 0.00 N ATOM 0 H HIS A 27 4.066 -4.436 7.487 1.00 0.00 H new ATOM 0 HA HIS A 27 5.505 -2.802 9.418 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.842 -5.341 9.619 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.585 -4.554 10.997 1.00 0.00 H new ATOM 0 HD1 HIS A 27 3.751 -2.012 11.486 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.398 -4.308 8.891 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.493 -0.854 11.352 1.00 0.00 H new ATOM 396 N VAL A 28 6.785 -5.448 8.155 1.00 0.00 N ATOM 397 CA VAL A 28 7.956 -6.316 8.130 1.00 0.00 C ATOM 398 C VAL A 28 9.075 -5.705 7.295 1.00 0.00 C ATOM 399 O VAL A 28 10.251 -6.002 7.504 1.00 0.00 O ATOM 400 CB VAL A 28 7.610 -7.708 7.567 1.00 0.00 C ATOM 401 CG1 VAL A 28 8.829 -8.618 7.607 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.450 -8.321 8.336 1.00 0.00 C ATOM 0 H VAL A 28 6.209 -5.492 7.315 1.00 0.00 H new ATOM 0 HA VAL A 28 8.294 -6.423 9.161 1.00 0.00 H new ATOM 0 HB VAL A 28 7.305 -7.595 6.527 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.566 -9.597 7.206 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.628 -8.183 7.007 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.168 -8.728 8.637 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.220 -9.304 7.925 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.723 -8.422 9.386 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.575 -7.677 8.249 1.00 0.00 H new ATOM 412 N GLU A 29 8.701 -4.851 6.347 1.00 0.00 N ATOM 413 CA GLU A 29 9.674 -4.198 5.480 1.00 0.00 C ATOM 414 C GLU A 29 9.834 -2.727 5.853 1.00 0.00 C ATOM 415 O GLU A 29 10.872 -2.119 5.593 1.00 0.00 O ATOM 416 CB GLU A 29 9.249 -4.322 4.015 1.00 0.00 C ATOM 417 CG GLU A 29 9.356 -5.735 3.468 1.00 0.00 C ATOM 418 CD GLU A 29 9.400 -5.771 1.952 1.00 0.00 C ATOM 419 OE1 GLU A 29 8.531 -5.135 1.319 1.00 0.00 O ATOM 420 OE2 GLU A 29 10.302 -6.434 1.400 1.00 0.00 O ATOM 0 H GLU A 29 7.731 -4.596 6.160 1.00 0.00 H new ATOM 0 HA GLU A 29 10.635 -4.695 5.615 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.219 -3.979 3.914 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.866 -3.659 3.409 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.254 -6.208 3.865 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.506 -6.321 3.817 1.00 0.00 H new ATOM 427 N LYS A 30 8.798 -2.161 6.463 1.00 0.00 N ATOM 428 CA LYS A 30 8.822 -0.761 6.872 1.00 0.00 C ATOM 429 C LYS A 30 8.939 0.158 5.661 1.00 0.00 C ATOM 430 O LYS A 30 9.843 0.990 5.587 1.00 0.00 O ATOM 431 CB LYS A 30 9.986 -0.510 7.833 1.00 0.00 C ATOM 432 CG LYS A 30 10.122 -1.566 8.915 1.00 0.00 C ATOM 433 CD LYS A 30 8.930 -1.553 9.859 1.00 0.00 C ATOM 434 CE LYS A 30 8.980 -0.361 10.802 1.00 0.00 C ATOM 435 NZ LYS A 30 7.647 -0.072 11.400 1.00 0.00 N ATOM 0 H LYS A 30 7.931 -2.650 6.685 1.00 0.00 H new ATOM 0 HA LYS A 30 7.884 -0.541 7.382 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.914 -0.465 7.262 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.854 0.464 8.303 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.213 -2.550 8.455 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.037 -1.393 9.481 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.007 -1.522 9.281 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.913 -2.476 10.438 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.700 -0.556 11.597 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.333 0.516 10.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.722 0.747 12.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.965 0.139 10.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.321 -0.900 11.938 1.00 0.00 H new ATOM 449 N ARG A 31 8.020 0.002 4.714 1.00 0.00 N ATOM 450 CA ARG A 31 8.021 0.820 3.506 1.00 0.00 C ATOM 451 C ARG A 31 6.624 1.361 3.215 1.00 0.00 C ATOM 452 O ARG A 31 5.620 0.718 3.522 1.00 0.00 O ATOM 453 CB ARG A 31 8.522 0.003 2.313 1.00 0.00 C ATOM 454 CG ARG A 31 7.895 -1.379 2.215 1.00 0.00 C ATOM 455 CD ARG A 31 8.115 -1.992 0.841 1.00 0.00 C ATOM 456 NE ARG A 31 7.548 -1.168 -0.223 1.00 0.00 N ATOM 457 CZ ARG A 31 7.697 -1.434 -1.517 1.00 0.00 C ATOM 458 NH1 ARG A 31 8.390 -2.495 -1.904 1.00 0.00 N ATOM 459 NH2 ARG A 31 7.151 -0.636 -2.425 1.00 0.00 N ATOM 0 H ARG A 31 7.265 -0.683 4.759 1.00 0.00 H new ATOM 0 HA ARG A 31 8.692 1.664 3.668 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.315 0.552 1.395 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.605 -0.103 2.385 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.323 -2.029 2.978 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.826 -1.310 2.418 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.183 -2.122 0.669 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.665 -2.984 0.810 1.00 0.00 H new ATOM 0 HE ARG A 31 7.008 -0.344 0.041 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.811 -3.111 -1.208 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.502 -2.696 -2.898 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.617 0.182 -2.130 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.265 -0.840 -3.418 1.00 0.00 H new ATOM 473 N THR A 32 6.568 2.549 2.622 1.00 0.00 N ATOM 474 CA THR A 32 5.296 3.179 2.290 1.00 0.00 C ATOM 475 C THR A 32 5.144 3.351 0.784 1.00 0.00 C ATOM 476 O THR A 32 6.029 3.885 0.116 1.00 0.00 O ATOM 477 CB THR A 32 5.156 4.555 2.970 1.00 0.00 C ATOM 478 OG1 THR A 32 6.414 5.238 2.955 1.00 0.00 O ATOM 479 CG2 THR A 32 4.673 4.403 4.404 1.00 0.00 C ATOM 0 H THR A 32 7.389 3.095 2.362 1.00 0.00 H new ATOM 0 HA THR A 32 4.511 2.519 2.658 1.00 0.00 H new ATOM 0 HB THR A 32 4.420 5.137 2.415 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.317 6.112 3.387 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.582 5.387 4.863 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.702 3.908 4.410 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.389 3.804 4.968 1.00 0.00 H new ATOM 487 N THR A 33 4.012 2.895 0.252 1.00 0.00 N ATOM 488 CA THR A 33 3.744 2.999 -1.176 1.00 0.00 C ATOM 489 C THR A 33 2.264 3.246 -1.440 1.00 0.00 C ATOM 490 O THR A 33 1.400 2.663 -0.786 1.00 0.00 O ATOM 491 CB THR A 33 4.181 1.724 -1.924 1.00 0.00 C ATOM 492 OG1 THR A 33 3.726 1.773 -3.280 1.00 0.00 O ATOM 493 CG2 THR A 33 3.630 0.481 -1.242 1.00 0.00 C ATOM 0 H THR A 33 3.268 2.451 0.790 1.00 0.00 H new ATOM 0 HA THR A 33 4.323 3.845 -1.546 1.00 0.00 H new ATOM 0 HB THR A 33 5.270 1.674 -1.908 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.022 1.105 -3.413 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.951 -0.406 -1.788 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.002 0.432 -0.219 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.541 0.525 -1.230 1.00 0.00 H new ATOM 501 N TRP A 34 1.977 4.114 -2.405 1.00 0.00 N ATOM 502 CA TRP A 34 0.599 4.438 -2.756 1.00 0.00 C ATOM 503 C TRP A 34 -0.055 3.289 -3.515 1.00 0.00 C ATOM 504 O TRP A 34 -1.279 3.161 -3.535 1.00 0.00 O ATOM 505 CB TRP A 34 0.552 5.713 -3.599 1.00 0.00 C ATOM 506 CG TRP A 34 1.356 6.838 -3.019 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.629 7.195 -3.359 1.00 0.00 C ATOM 508 CD2 TRP A 34 0.941 7.751 -1.997 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.032 8.274 -2.610 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.013 8.635 -1.767 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.233 7.908 -1.255 1.00 0.00 C ATOM 512 CZ2 TRP A 34 1.945 9.659 -0.826 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.298 8.925 -0.321 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.784 9.790 -0.113 1.00 0.00 C ATOM 0 H TRP A 34 2.680 4.605 -2.957 1.00 0.00 H new ATOM 0 HA TRP A 34 0.044 4.600 -1.832 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.920 5.492 -4.601 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.485 6.033 -3.704 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.231 6.701 -4.107 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.941 8.732 -2.671 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.073 7.247 -1.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.779 10.326 -0.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.200 9.055 0.259 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.701 10.575 0.624 1.00 0.00 H new ATOM 525 N ASP A 35 0.770 2.453 -4.138 1.00 0.00 N ATOM 526 CA ASP A 35 0.271 1.313 -4.898 1.00 0.00 C ATOM 527 C ASP A 35 0.801 0.002 -4.321 1.00 0.00 C ATOM 528 O ASP A 35 1.660 0.003 -3.441 1.00 0.00 O ATOM 529 CB ASP A 35 0.674 1.437 -6.369 1.00 0.00 C ATOM 530 CG ASP A 35 -0.199 2.416 -7.127 1.00 0.00 C ATOM 531 OD1 ASP A 35 -0.704 3.371 -6.499 1.00 0.00 O ATOM 532 OD2 ASP A 35 -0.376 2.230 -8.348 1.00 0.00 O ATOM 0 H ASP A 35 1.786 2.544 -4.131 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.817 1.308 -4.827 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.714 1.758 -6.432 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.613 0.458 -6.843 1.00 0.00 H new ATOM 537 N ARG A 36 0.279 -1.112 -4.824 1.00 0.00 N ATOM 538 CA ARG A 36 0.697 -2.429 -4.357 1.00 0.00 C ATOM 539 C ARG A 36 2.213 -2.576 -4.433 1.00 0.00 C ATOM 540 O ARG A 36 2.898 -1.845 -5.149 1.00 0.00 O ATOM 541 CB ARG A 36 0.024 -3.524 -5.186 1.00 0.00 C ATOM 542 CG ARG A 36 -1.339 -3.939 -4.657 1.00 0.00 C ATOM 543 CD ARG A 36 -2.431 -2.992 -5.128 1.00 0.00 C ATOM 544 NE ARG A 36 -2.812 -3.244 -6.516 1.00 0.00 N ATOM 545 CZ ARG A 36 -3.597 -4.247 -6.892 1.00 0.00 C ATOM 546 NH1 ARG A 36 -4.082 -5.088 -5.989 1.00 0.00 N ATOM 547 NH2 ARG A 36 -3.898 -4.411 -8.174 1.00 0.00 N ATOM 0 H ARG A 36 -0.433 -1.129 -5.554 1.00 0.00 H new ATOM 0 HA ARG A 36 0.392 -2.532 -3.316 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.085 -3.175 -6.213 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.675 -4.398 -5.214 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.566 -4.952 -4.989 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.317 -3.958 -3.567 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.306 -3.099 -4.487 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.087 -1.963 -5.028 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.455 -2.615 -7.236 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.852 -4.965 -5.003 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.685 -5.857 -6.281 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.526 -3.766 -8.872 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.501 -5.182 -8.462 1.00 0.00 H new ATOM 561 N PRO A 37 2.753 -3.545 -3.678 1.00 0.00 N ATOM 562 CA PRO A 37 4.194 -3.811 -3.643 1.00 0.00 C ATOM 563 C PRO A 37 4.705 -4.410 -4.949 1.00 0.00 C ATOM 564 O PRO A 37 5.902 -4.375 -5.233 1.00 0.00 O ATOM 565 CB PRO A 37 4.340 -4.818 -2.499 1.00 0.00 C ATOM 566 CG PRO A 37 3.015 -5.492 -2.416 1.00 0.00 C ATOM 567 CD PRO A 37 1.997 -4.454 -2.800 1.00 0.00 C ATOM 0 HA PRO A 37 4.774 -2.899 -3.503 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.136 -5.534 -2.701 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.590 -4.320 -1.562 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.971 -6.349 -3.088 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.830 -5.866 -1.409 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.146 -4.897 -3.317 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.603 -3.934 -1.926 1.00 0.00 H new ATOM 575 N SER A 38 3.789 -4.958 -5.741 1.00 0.00 N ATOM 576 CA SER A 38 4.148 -5.567 -7.017 1.00 0.00 C ATOM 577 C SER A 38 3.661 -4.713 -8.183 1.00 0.00 C ATOM 578 O SER A 38 2.574 -4.138 -8.135 1.00 0.00 O ATOM 579 CB SER A 38 3.555 -6.974 -7.117 1.00 0.00 C ATOM 580 OG SER A 38 4.364 -7.811 -7.928 1.00 0.00 O ATOM 0 H SER A 38 2.793 -4.993 -5.522 1.00 0.00 H new ATOM 0 HA SER A 38 5.235 -5.633 -7.068 1.00 0.00 H new ATOM 0 HB2 SER A 38 3.464 -7.406 -6.120 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.549 -6.920 -7.534 1.00 0.00 H new ATOM 0 HG SER A 38 3.965 -8.705 -7.975 1.00 0.00 H new ATOM 586 N GLY A 39 4.475 -4.636 -9.232 1.00 0.00 N ATOM 587 CA GLY A 39 4.111 -3.850 -10.396 1.00 0.00 C ATOM 588 C GLY A 39 5.205 -2.885 -10.810 1.00 0.00 C ATOM 589 O GLY A 39 6.298 -2.872 -10.242 1.00 0.00 O ATOM 0 H GLY A 39 5.379 -5.104 -9.296 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.888 -4.519 -11.227 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.200 -3.291 -10.183 1.00 0.00 H new ATOM 593 N PRO A 40 4.916 -2.056 -11.823 1.00 0.00 N ATOM 594 CA PRO A 40 5.871 -1.069 -12.336 1.00 0.00 C ATOM 595 C PRO A 40 6.119 0.066 -11.348 1.00 0.00 C ATOM 596 O PRO A 40 5.238 0.424 -10.566 1.00 0.00 O ATOM 597 CB PRO A 40 5.190 -0.538 -13.600 1.00 0.00 C ATOM 598 CG PRO A 40 3.735 -0.760 -13.366 1.00 0.00 C ATOM 599 CD PRO A 40 3.634 -2.016 -12.547 1.00 0.00 C ATOM 0 HA PRO A 40 6.852 -1.508 -12.517 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.410 0.518 -13.754 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.534 -1.068 -14.488 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.291 0.085 -12.840 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.200 -0.865 -14.310 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.787 -1.982 -11.862 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.500 -2.896 -13.176 1.00 0.00 H new ATOM 607 N SER A 41 7.323 0.627 -11.388 1.00 0.00 N ATOM 608 CA SER A 41 7.687 1.720 -10.494 1.00 0.00 C ATOM 609 C SER A 41 8.193 2.923 -11.283 1.00 0.00 C ATOM 610 O SER A 41 9.029 2.786 -12.177 1.00 0.00 O ATOM 611 CB SER A 41 8.757 1.259 -9.501 1.00 0.00 C ATOM 612 OG SER A 41 8.661 1.973 -8.281 1.00 0.00 O ATOM 0 H SER A 41 8.063 0.343 -12.030 1.00 0.00 H new ATOM 0 HA SER A 41 6.795 2.019 -9.944 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.646 0.191 -9.311 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.747 1.404 -9.934 1.00 0.00 H new ATOM 0 HG SER A 41 9.354 1.659 -7.663 1.00 0.00 H new ATOM 618 N SER A 42 7.681 4.103 -10.946 1.00 0.00 N ATOM 619 CA SER A 42 8.078 5.330 -11.626 1.00 0.00 C ATOM 620 C SER A 42 9.221 6.016 -10.884 1.00 0.00 C ATOM 621 O SER A 42 9.149 6.236 -9.675 1.00 0.00 O ATOM 622 CB SER A 42 6.886 6.282 -11.741 1.00 0.00 C ATOM 623 OG SER A 42 7.302 7.572 -12.153 1.00 0.00 O ATOM 0 H SER A 42 6.991 4.235 -10.207 1.00 0.00 H new ATOM 0 HA SER A 42 8.423 5.067 -12.626 1.00 0.00 H new ATOM 0 HB2 SER A 42 6.166 5.883 -12.455 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.377 6.350 -10.780 1.00 0.00 H new ATOM 0 HG SER A 42 6.522 8.161 -12.220 1.00 0.00 H new ATOM 629 N GLY A 43 10.277 6.353 -11.619 1.00 0.00 N ATOM 630 CA GLY A 43 11.421 7.011 -11.015 1.00 0.00 C ATOM 631 C GLY A 43 11.150 8.466 -10.693 1.00 0.00 C ATOM 632 O GLY A 43 11.945 9.080 -9.982 1.00 0.00 O ATOM 0 H GLY A 43 10.360 6.182 -12.621 1.00 0.00 H new ATOM 0 HA2 GLY A 43 11.698 6.485 -10.101 1.00 0.00 H new ATOM 0 HA3 GLY A 43 12.273 6.945 -11.691 1.00 0.00 H new TER 636 GLY A 43