USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 306 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 11 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 20 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 17:sc= 0.201 USER MOD Single : A 5 SER OG : rot 16:sc= 0.087 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.88! K(o=-1.9!,f=-3.8) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -170:sc= -0.974 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -147:sc= -0.0308 (180deg=-0.861) USER MOD Single : A 33 SER OG : rot -100:sc= 1.03 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.197 USER MOD Single : A 39 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.334) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.090 19.244 -3.278 1.00 0.00 N ATOM 2 CA GLY A 1 -5.251 20.657 -2.986 1.00 0.00 C ATOM 3 C GLY A 1 -4.868 21.002 -1.561 1.00 0.00 C ATOM 4 O GLY A 1 -3.832 21.622 -1.322 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.365 19.060 -4.264 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.096 18.972 -3.139 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.694 18.687 -2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.639 21.239 -3.675 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.288 20.945 -3.160 1.00 0.00 H new ATOM 8 N SER A 2 -5.707 20.601 -0.611 1.00 0.00 N ATOM 9 CA SER A 2 -5.453 20.877 0.798 1.00 0.00 C ATOM 10 C SER A 2 -4.081 20.356 1.216 1.00 0.00 C ATOM 11 O SER A 2 -3.767 19.181 1.025 1.00 0.00 O ATOM 12 CB SER A 2 -6.539 20.240 1.668 1.00 0.00 C ATOM 13 OG SER A 2 -7.745 20.981 1.602 1.00 0.00 O ATOM 0 H SER A 2 -6.568 20.084 -0.791 1.00 0.00 H new ATOM 0 HA SER A 2 -5.470 21.958 0.939 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.719 19.216 1.339 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.197 20.187 2.702 1.00 0.00 H new ATOM 0 HG SER A 2 -8.423 20.553 2.165 1.00 0.00 H new ATOM 19 N SER A 3 -3.268 21.239 1.786 1.00 0.00 N ATOM 20 CA SER A 3 -1.928 20.871 2.227 1.00 0.00 C ATOM 21 C SER A 3 -1.989 19.807 3.320 1.00 0.00 C ATOM 22 O SER A 3 -2.701 19.960 4.311 1.00 0.00 O ATOM 23 CB SER A 3 -1.181 22.103 2.741 1.00 0.00 C ATOM 24 OG SER A 3 -1.705 22.536 3.984 1.00 0.00 O ATOM 0 H SER A 3 -3.514 22.215 1.953 1.00 0.00 H new ATOM 0 HA SER A 3 -1.391 20.460 1.372 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.122 21.870 2.851 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.256 22.909 2.011 1.00 0.00 H new ATOM 0 HG SER A 3 -2.242 21.818 4.380 1.00 0.00 H new ATOM 30 N GLY A 4 -1.235 18.728 3.129 1.00 0.00 N ATOM 31 CA GLY A 4 -1.217 17.654 4.105 1.00 0.00 C ATOM 32 C GLY A 4 0.083 17.599 4.882 1.00 0.00 C ATOM 33 O GLY A 4 1.156 17.438 4.300 1.00 0.00 O ATOM 0 H GLY A 4 -0.637 18.579 2.316 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.047 17.785 4.800 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.374 16.703 3.597 1.00 0.00 H new ATOM 37 N SER A 5 -0.012 17.735 6.201 1.00 0.00 N ATOM 38 CA SER A 5 1.167 17.705 7.059 1.00 0.00 C ATOM 39 C SER A 5 0.821 17.153 8.438 1.00 0.00 C ATOM 40 O SER A 5 -0.139 17.591 9.071 1.00 0.00 O ATOM 41 CB SER A 5 1.762 19.108 7.193 1.00 0.00 C ATOM 42 OG SER A 5 0.890 19.965 7.911 1.00 0.00 O ATOM 0 H SER A 5 -0.893 17.867 6.698 1.00 0.00 H new ATOM 0 HA SER A 5 1.905 17.048 6.598 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.723 19.052 7.703 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.951 19.523 6.203 1.00 0.00 H new ATOM 0 HG SER A 5 0.216 19.429 8.378 1.00 0.00 H new ATOM 48 N SER A 6 1.611 16.188 8.898 1.00 0.00 N ATOM 49 CA SER A 6 1.387 15.572 10.200 1.00 0.00 C ATOM 50 C SER A 6 2.603 14.756 10.631 1.00 0.00 C ATOM 51 O SER A 6 3.567 14.614 9.881 1.00 0.00 O ATOM 52 CB SER A 6 0.147 14.677 10.158 1.00 0.00 C ATOM 53 OG SER A 6 0.234 13.734 9.104 1.00 0.00 O ATOM 0 H SER A 6 2.412 15.816 8.388 1.00 0.00 H new ATOM 0 HA SER A 6 1.228 16.367 10.928 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.039 14.155 11.109 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.744 15.291 10.028 1.00 0.00 H new ATOM 0 HG SER A 6 -0.570 13.173 9.100 1.00 0.00 H new ATOM 59 N GLY A 7 2.548 14.223 11.848 1.00 0.00 N ATOM 60 CA GLY A 7 3.649 13.428 12.360 1.00 0.00 C ATOM 61 C GLY A 7 3.509 11.957 12.022 1.00 0.00 C ATOM 62 O GLY A 7 2.430 11.479 11.672 1.00 0.00 O ATOM 0 H GLY A 7 1.761 14.328 12.488 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.586 13.804 11.950 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.705 13.545 13.442 1.00 0.00 H new ATOM 66 N PRO A 8 4.621 11.214 12.125 1.00 0.00 N ATOM 67 CA PRO A 8 4.643 9.778 11.831 1.00 0.00 C ATOM 68 C PRO A 8 3.883 8.961 12.871 1.00 0.00 C ATOM 69 O PRO A 8 3.890 7.731 12.834 1.00 0.00 O ATOM 70 CB PRO A 8 6.133 9.431 11.864 1.00 0.00 C ATOM 71 CG PRO A 8 6.742 10.463 12.750 1.00 0.00 C ATOM 72 CD PRO A 8 5.942 11.718 12.536 1.00 0.00 C ATOM 0 HA PRO A 8 4.159 9.550 10.881 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.297 8.427 12.255 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.569 9.460 10.865 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.707 10.151 13.794 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.791 10.622 12.500 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.879 12.315 13.446 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.387 12.352 11.769 1.00 0.00 H new ATOM 80 N GLU A 9 3.229 9.654 13.798 1.00 0.00 N ATOM 81 CA GLU A 9 2.465 8.992 14.849 1.00 0.00 C ATOM 82 C GLU A 9 1.832 7.703 14.331 1.00 0.00 C ATOM 83 O GLU A 9 2.081 6.621 14.860 1.00 0.00 O ATOM 84 CB GLU A 9 1.379 9.926 15.387 1.00 0.00 C ATOM 85 CG GLU A 9 0.882 9.548 16.772 1.00 0.00 C ATOM 86 CD GLU A 9 -0.530 10.032 17.038 1.00 0.00 C ATOM 87 OE1 GLU A 9 -1.324 10.101 16.078 1.00 0.00 O ATOM 88 OE2 GLU A 9 -0.839 10.342 18.208 1.00 0.00 O ATOM 0 H GLU A 9 3.213 10.673 13.843 1.00 0.00 H new ATOM 0 HA GLU A 9 3.151 8.741 15.658 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.768 10.944 15.415 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.536 9.926 14.695 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.917 8.464 16.883 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.553 9.967 17.522 1.00 0.00 H new ATOM 95 N GLY A 10 1.011 7.830 13.293 1.00 0.00 N ATOM 96 CA GLY A 10 0.354 6.669 12.721 1.00 0.00 C ATOM 97 C GLY A 10 1.330 5.563 12.373 1.00 0.00 C ATOM 98 O GLY A 10 2.412 5.824 11.846 1.00 0.00 O ATOM 0 H GLY A 10 0.789 8.716 12.838 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.384 6.289 13.427 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.187 6.967 11.823 1.00 0.00 H new ATOM 102 N SER A 11 0.949 4.325 12.668 1.00 0.00 N ATOM 103 CA SER A 11 1.802 3.175 12.387 1.00 0.00 C ATOM 104 C SER A 11 0.970 1.905 12.237 1.00 0.00 C ATOM 105 O SER A 11 0.002 1.695 12.968 1.00 0.00 O ATOM 106 CB SER A 11 2.833 2.994 13.503 1.00 0.00 C ATOM 107 OG SER A 11 2.222 2.522 14.691 1.00 0.00 O ATOM 0 H SER A 11 0.056 4.092 13.101 1.00 0.00 H new ATOM 0 HA SER A 11 2.322 3.360 11.447 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.601 2.291 13.182 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.331 3.943 13.699 1.00 0.00 H new ATOM 0 HG SER A 11 2.902 2.413 15.388 1.00 0.00 H new ATOM 113 N TRP A 12 1.354 1.063 11.285 1.00 0.00 N ATOM 114 CA TRP A 12 0.644 -0.187 11.039 1.00 0.00 C ATOM 115 C TRP A 12 1.531 -1.387 11.350 1.00 0.00 C ATOM 116 O TRP A 12 2.491 -1.664 10.631 1.00 0.00 O ATOM 117 CB TRP A 12 0.170 -0.250 9.586 1.00 0.00 C ATOM 118 CG TRP A 12 1.282 -0.103 8.592 1.00 0.00 C ATOM 119 CD1 TRP A 12 1.790 1.065 8.097 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.021 -1.160 7.970 1.00 0.00 C ATOM 121 NE1 TRP A 12 2.801 0.797 7.206 1.00 0.00 N ATOM 122 CE2 TRP A 12 2.962 -0.560 7.110 1.00 0.00 C ATOM 123 CE3 TRP A 12 1.980 -2.554 8.056 1.00 0.00 C ATOM 124 CZ2 TRP A 12 3.852 -1.308 6.344 1.00 0.00 C ATOM 125 CZ3 TRP A 12 2.864 -3.294 7.295 1.00 0.00 C ATOM 126 CH2 TRP A 12 3.790 -2.671 6.448 1.00 0.00 C ATOM 0 H TRP A 12 2.153 1.223 10.671 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.223 -0.220 11.699 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.335 -1.201 9.417 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.565 0.536 9.417 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.447 2.053 8.366 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.344 1.495 6.698 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.270 -3.044 8.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.566 -0.829 5.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.841 -4.372 7.354 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.468 -3.278 5.866 1.00 0.00 H new ATOM 137 N ASP A 13 1.203 -2.097 12.424 1.00 0.00 N ATOM 138 CA ASP A 13 1.969 -3.270 12.829 1.00 0.00 C ATOM 139 C ASP A 13 1.855 -4.380 11.789 1.00 0.00 C ATOM 140 O ASP A 13 0.754 -4.746 11.374 1.00 0.00 O ATOM 141 CB ASP A 13 1.487 -3.776 14.189 1.00 0.00 C ATOM 142 CG ASP A 13 1.572 -5.285 14.308 1.00 0.00 C ATOM 143 OD1 ASP A 13 2.634 -5.789 14.730 1.00 0.00 O ATOM 144 OD2 ASP A 13 0.575 -5.963 13.980 1.00 0.00 O ATOM 0 H ASP A 13 0.412 -1.881 13.030 1.00 0.00 H new ATOM 0 HA ASP A 13 3.016 -2.979 12.909 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.085 -3.318 14.977 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.456 -3.459 14.347 1.00 0.00 H new ATOM 149 N CYS A 14 2.998 -4.912 11.370 1.00 0.00 N ATOM 150 CA CYS A 14 3.027 -5.979 10.377 1.00 0.00 C ATOM 151 C CYS A 14 2.216 -7.182 10.848 1.00 0.00 C ATOM 152 O CYS A 14 2.023 -7.382 12.047 1.00 0.00 O ATOM 153 CB CYS A 14 4.470 -6.402 10.095 1.00 0.00 C ATOM 154 SG CYS A 14 4.670 -7.406 8.588 1.00 0.00 S ATOM 0 H CYS A 14 3.917 -4.621 11.703 1.00 0.00 H new ATOM 0 HA CYS A 14 2.580 -5.599 9.458 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.089 -5.509 10.008 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.845 -6.968 10.948 1.00 0.00 H new ATOM 159 N GLU A 15 1.743 -7.980 9.895 1.00 0.00 N ATOM 160 CA GLU A 15 0.952 -9.163 10.213 1.00 0.00 C ATOM 161 C GLU A 15 1.752 -10.437 9.959 1.00 0.00 C ATOM 162 O GLU A 15 1.266 -11.545 10.187 1.00 0.00 O ATOM 163 CB GLU A 15 -0.334 -9.182 9.384 1.00 0.00 C ATOM 164 CG GLU A 15 -1.222 -7.970 9.610 1.00 0.00 C ATOM 165 CD GLU A 15 -2.694 -8.282 9.422 1.00 0.00 C ATOM 166 OE1 GLU A 15 -3.017 -9.113 8.547 1.00 0.00 O ATOM 167 OE2 GLU A 15 -3.523 -7.695 10.149 1.00 0.00 O ATOM 0 H GLU A 15 1.894 -7.829 8.898 1.00 0.00 H new ATOM 0 HA GLU A 15 0.693 -9.122 11.271 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.074 -9.239 8.327 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.897 -10.084 9.623 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.061 -7.589 10.619 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.931 -7.178 8.920 1.00 0.00 H new ATOM 174 N LEU A 16 2.983 -10.271 9.486 1.00 0.00 N ATOM 175 CA LEU A 16 3.852 -11.407 9.201 1.00 0.00 C ATOM 176 C LEU A 16 4.902 -11.578 10.294 1.00 0.00 C ATOM 177 O LEU A 16 5.184 -12.695 10.730 1.00 0.00 O ATOM 178 CB LEU A 16 4.536 -11.223 7.845 1.00 0.00 C ATOM 179 CG LEU A 16 4.883 -12.505 7.088 1.00 0.00 C ATOM 180 CD1 LEU A 16 5.828 -13.370 7.908 1.00 0.00 C ATOM 181 CD2 LEU A 16 3.619 -13.277 6.739 1.00 0.00 C ATOM 0 H LEU A 16 3.401 -9.361 9.292 1.00 0.00 H new ATOM 0 HA LEU A 16 3.236 -12.306 9.172 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.888 -10.616 7.213 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.454 -10.656 7.998 1.00 0.00 H new ATOM 0 HG LEU A 16 5.386 -12.231 6.160 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.064 -14.278 7.353 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.746 -12.818 8.107 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.352 -13.635 8.852 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.885 -14.187 6.200 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.088 -13.539 7.654 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.977 -12.659 6.112 1.00 0.00 H new ATOM 193 N CYS A 17 5.476 -10.464 10.736 1.00 0.00 N ATOM 194 CA CYS A 17 6.493 -10.489 11.779 1.00 0.00 C ATOM 195 C CYS A 17 6.028 -9.717 13.011 1.00 0.00 C ATOM 196 O CYS A 17 6.636 -9.804 14.079 1.00 0.00 O ATOM 197 CB CYS A 17 7.804 -9.896 11.258 1.00 0.00 C ATOM 198 SG CYS A 17 7.673 -8.161 10.720 1.00 0.00 S ATOM 0 H CYS A 17 5.253 -9.532 10.387 1.00 0.00 H new ATOM 0 HA CYS A 17 6.660 -11.528 12.063 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.559 -9.966 12.041 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.156 -10.499 10.421 1.00 0.00 H new ATOM 203 N LEU A 18 4.946 -8.962 12.855 1.00 0.00 N ATOM 204 CA LEU A 18 4.397 -8.174 13.954 1.00 0.00 C ATOM 205 C LEU A 18 5.398 -7.123 14.423 1.00 0.00 C ATOM 206 O LEU A 18 5.646 -6.977 15.620 1.00 0.00 O ATOM 207 CB LEU A 18 4.015 -9.087 15.120 1.00 0.00 C ATOM 208 CG LEU A 18 2.622 -9.715 15.053 1.00 0.00 C ATOM 209 CD1 LEU A 18 2.401 -10.651 16.231 1.00 0.00 C ATOM 210 CD2 LEU A 18 1.551 -8.634 15.019 1.00 0.00 C ATOM 0 H LEU A 18 4.431 -8.879 11.978 1.00 0.00 H new ATOM 0 HA LEU A 18 3.504 -7.663 13.593 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.750 -9.889 15.183 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.089 -8.513 16.044 1.00 0.00 H new ATOM 0 HG LEU A 18 2.551 -10.298 14.135 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.405 -11.088 16.166 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.148 -11.445 16.210 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.492 -10.092 17.162 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.566 -9.099 14.971 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.621 -8.024 15.920 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.698 -8.004 14.142 1.00 0.00 H new ATOM 222 N VAL A 19 5.969 -6.391 13.471 1.00 0.00 N ATOM 223 CA VAL A 19 6.941 -5.351 13.787 1.00 0.00 C ATOM 224 C VAL A 19 6.410 -3.972 13.412 1.00 0.00 C ATOM 225 O VAL A 19 5.903 -3.771 12.309 1.00 0.00 O ATOM 226 CB VAL A 19 8.276 -5.590 13.058 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.258 -4.468 13.359 1.00 0.00 C ATOM 228 CG2 VAL A 19 8.861 -6.940 13.448 1.00 0.00 C ATOM 0 H VAL A 19 5.775 -6.499 12.475 1.00 0.00 H new ATOM 0 HA VAL A 19 7.111 -5.392 14.863 1.00 0.00 H new ATOM 0 HB VAL A 19 8.087 -5.597 11.984 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.195 -4.655 12.835 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.839 -3.519 13.026 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.444 -4.426 14.432 1.00 0.00 H new ATOM 0 HG21 VAL A 19 9.804 -7.093 12.924 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.036 -6.964 14.524 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.162 -7.731 13.176 1.00 0.00 H new ATOM 238 N GLN A 20 6.531 -3.025 14.337 1.00 0.00 N ATOM 239 CA GLN A 20 6.063 -1.664 14.103 1.00 0.00 C ATOM 240 C GLN A 20 6.628 -1.111 12.799 1.00 0.00 C ATOM 241 O GLN A 20 7.781 -1.366 12.453 1.00 0.00 O ATOM 242 CB GLN A 20 6.460 -0.758 15.270 1.00 0.00 C ATOM 243 CG GLN A 20 6.082 0.700 15.064 1.00 0.00 C ATOM 244 CD GLN A 20 6.020 1.476 16.364 1.00 0.00 C ATOM 245 OE1 GLN A 20 4.968 1.992 16.743 1.00 0.00 O ATOM 246 NE2 GLN A 20 7.150 1.562 17.057 1.00 0.00 N ATOM 0 H GLN A 20 6.949 -3.175 15.255 1.00 0.00 H new ATOM 0 HA GLN A 20 4.976 -1.689 14.025 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.985 -1.123 16.180 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.537 -0.827 15.423 1.00 0.00 H new ATOM 0 HG2 GLN A 20 6.808 1.169 14.400 1.00 0.00 H new ATOM 0 HG3 GLN A 20 5.113 0.753 14.567 1.00 0.00 H new ATOM 0 HE21 GLN A 20 7.999 1.119 16.705 1.00 0.00 H new ATOM 0 HE22 GLN A 20 7.169 2.071 17.941 1.00 0.00 H new ATOM 255 N ASN A 21 5.808 -0.352 12.079 1.00 0.00 N ATOM 256 CA ASN A 21 6.226 0.237 10.812 1.00 0.00 C ATOM 257 C ASN A 21 5.667 1.648 10.657 1.00 0.00 C ATOM 258 O ASN A 21 4.586 1.958 11.158 1.00 0.00 O ATOM 259 CB ASN A 21 5.767 -0.637 9.643 1.00 0.00 C ATOM 260 CG ASN A 21 6.592 -1.903 9.508 1.00 0.00 C ATOM 261 OD1 ASN A 21 7.731 -1.867 9.043 1.00 0.00 O ATOM 262 ND2 ASN A 21 6.019 -3.029 9.916 1.00 0.00 N ATOM 0 H ASN A 21 4.850 -0.130 12.351 1.00 0.00 H new ATOM 0 HA ASN A 21 7.314 0.294 10.808 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.719 -0.903 9.781 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.831 -0.064 8.718 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.526 -3.912 9.850 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.072 -3.011 10.295 1.00 0.00 H new ATOM 269 N LYS A 22 6.410 2.499 9.959 1.00 0.00 N ATOM 270 CA LYS A 22 5.990 3.877 9.735 1.00 0.00 C ATOM 271 C LYS A 22 4.753 3.931 8.845 1.00 0.00 C ATOM 272 O LYS A 22 4.596 3.116 7.935 1.00 0.00 O ATOM 273 CB LYS A 22 7.125 4.682 9.099 1.00 0.00 C ATOM 274 CG LYS A 22 8.283 4.953 10.043 1.00 0.00 C ATOM 275 CD LYS A 22 7.941 6.041 11.047 1.00 0.00 C ATOM 276 CE LYS A 22 9.191 6.602 11.708 1.00 0.00 C ATOM 277 NZ LYS A 22 9.824 7.668 10.884 1.00 0.00 N ATOM 0 H LYS A 22 7.307 2.258 9.538 1.00 0.00 H new ATOM 0 HA LYS A 22 5.740 4.315 10.701 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.497 4.143 8.227 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.729 5.632 8.742 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.544 4.037 10.573 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.160 5.250 9.468 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.402 6.844 10.545 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.275 5.638 11.809 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.934 7.005 12.688 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.907 5.797 11.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.672 8.024 11.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.093 7.278 9.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.150 8.448 10.748 1.00 0.00 H new ATOM 291 N ALA A 23 3.878 4.895 9.111 1.00 0.00 N ATOM 292 CA ALA A 23 2.658 5.057 8.331 1.00 0.00 C ATOM 293 C ALA A 23 2.972 5.223 6.848 1.00 0.00 C ATOM 294 O ALA A 23 2.566 4.405 6.022 1.00 0.00 O ATOM 295 CB ALA A 23 1.859 6.248 8.840 1.00 0.00 C ATOM 0 H ALA A 23 3.992 5.576 9.862 1.00 0.00 H new ATOM 0 HA ALA A 23 2.059 4.154 8.450 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.950 6.357 8.248 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.594 6.088 9.885 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.460 7.153 8.752 1.00 0.00 H new ATOM 301 N ASP A 24 3.695 6.287 6.517 1.00 0.00 N ATOM 302 CA ASP A 24 4.064 6.560 5.133 1.00 0.00 C ATOM 303 C ASP A 24 4.542 5.289 4.437 1.00 0.00 C ATOM 304 O ASP A 24 4.161 5.011 3.300 1.00 0.00 O ATOM 305 CB ASP A 24 5.155 7.630 5.075 1.00 0.00 C ATOM 306 CG ASP A 24 4.602 9.031 5.249 1.00 0.00 C ATOM 307 OD1 ASP A 24 3.837 9.251 6.210 1.00 0.00 O ATOM 308 OD2 ASP A 24 4.934 9.907 4.423 1.00 0.00 O ATOM 0 H ASP A 24 4.037 6.975 7.188 1.00 0.00 H new ATOM 0 HA ASP A 24 3.179 6.927 4.613 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.893 7.435 5.853 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.674 7.564 4.119 1.00 0.00 H new ATOM 313 N SER A 25 5.381 4.523 5.127 1.00 0.00 N ATOM 314 CA SER A 25 5.916 3.285 4.573 1.00 0.00 C ATOM 315 C SER A 25 4.790 2.359 4.125 1.00 0.00 C ATOM 316 O SER A 25 3.768 2.232 4.801 1.00 0.00 O ATOM 317 CB SER A 25 6.794 2.576 5.607 1.00 0.00 C ATOM 318 OG SER A 25 7.784 3.450 6.120 1.00 0.00 O ATOM 0 H SER A 25 5.705 4.738 6.070 1.00 0.00 H new ATOM 0 HA SER A 25 6.523 3.538 3.703 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.173 2.205 6.423 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.271 1.709 5.150 1.00 0.00 H new ATOM 0 HG SER A 25 8.426 2.939 6.655 1.00 0.00 H new ATOM 324 N THR A 26 4.983 1.712 2.980 1.00 0.00 N ATOM 325 CA THR A 26 3.985 0.798 2.440 1.00 0.00 C ATOM 326 C THR A 26 4.372 -0.654 2.697 1.00 0.00 C ATOM 327 O THR A 26 3.517 -1.494 2.979 1.00 0.00 O ATOM 328 CB THR A 26 3.794 1.006 0.926 1.00 0.00 C ATOM 329 OG1 THR A 26 2.742 0.162 0.444 1.00 0.00 O ATOM 330 CG2 THR A 26 5.080 0.702 0.171 1.00 0.00 C ATOM 0 H THR A 26 5.823 1.805 2.408 1.00 0.00 H new ATOM 0 HA THR A 26 3.047 1.017 2.951 1.00 0.00 H new ATOM 0 HB THR A 26 3.529 2.050 0.756 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.626 0.301 -0.519 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.920 0.856 -0.896 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.872 1.365 0.519 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.370 -0.334 0.349 1.00 0.00 H new ATOM 338 N LYS A 27 5.665 -0.943 2.600 1.00 0.00 N ATOM 339 CA LYS A 27 6.166 -2.294 2.824 1.00 0.00 C ATOM 340 C LYS A 27 6.922 -2.381 4.147 1.00 0.00 C ATOM 341 O LYS A 27 7.556 -1.416 4.575 1.00 0.00 O ATOM 342 CB LYS A 27 7.081 -2.718 1.673 1.00 0.00 C ATOM 343 CG LYS A 27 8.290 -1.816 1.493 1.00 0.00 C ATOM 344 CD LYS A 27 9.420 -2.535 0.774 1.00 0.00 C ATOM 345 CE LYS A 27 9.170 -2.607 -0.724 1.00 0.00 C ATOM 346 NZ LYS A 27 8.307 -3.765 -1.088 1.00 0.00 N ATOM 0 H LYS A 27 6.386 -0.259 2.368 1.00 0.00 H new ATOM 0 HA LYS A 27 5.311 -2.969 2.868 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.422 -3.738 1.848 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.505 -2.729 0.747 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.003 -0.930 0.927 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.638 -1.473 2.468 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.360 -2.017 0.963 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.525 -3.543 1.175 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.698 -1.683 -1.058 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.123 -2.685 -1.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.586 -4.125 -2.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.419 -4.518 -0.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.313 -3.462 -1.116 1.00 0.00 H new ATOM 360 N CYS A 28 6.851 -3.542 4.788 1.00 0.00 N ATOM 361 CA CYS A 28 7.529 -3.756 6.061 1.00 0.00 C ATOM 362 C CYS A 28 9.028 -3.505 5.927 1.00 0.00 C ATOM 363 O CYS A 28 9.556 -3.404 4.819 1.00 0.00 O ATOM 364 CB CYS A 28 7.282 -5.181 6.560 1.00 0.00 C ATOM 365 SG CYS A 28 7.734 -5.446 8.305 1.00 0.00 S ATOM 0 H CYS A 28 6.330 -4.350 4.447 1.00 0.00 H new ATOM 0 HA CYS A 28 7.123 -3.049 6.785 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.227 -5.423 6.428 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.849 -5.875 5.939 1.00 0.00 H new ATOM 370 N LEU A 29 9.709 -3.405 7.064 1.00 0.00 N ATOM 371 CA LEU A 29 11.148 -3.166 7.075 1.00 0.00 C ATOM 372 C LEU A 29 11.900 -4.396 7.573 1.00 0.00 C ATOM 373 O LEU A 29 13.034 -4.649 7.166 1.00 0.00 O ATOM 374 CB LEU A 29 11.477 -1.960 7.958 1.00 0.00 C ATOM 375 CG LEU A 29 10.930 -2.004 9.385 1.00 0.00 C ATOM 376 CD1 LEU A 29 11.933 -2.661 10.321 1.00 0.00 C ATOM 377 CD2 LEU A 29 10.587 -0.602 9.867 1.00 0.00 C ATOM 0 H LEU A 29 9.288 -3.486 7.989 1.00 0.00 H new ATOM 0 HA LEU A 29 11.466 -2.958 6.053 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.561 -1.857 8.009 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.094 -1.063 7.471 1.00 0.00 H new ATOM 0 HG LEU A 29 10.018 -2.601 9.386 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.527 -2.683 11.332 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.130 -3.680 9.986 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.862 -2.091 10.316 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.199 -0.652 10.884 1.00 0.00 H new ATOM 0 HD22 LEU A 29 11.483 0.018 9.850 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.832 -0.166 9.212 1.00 0.00 H new ATOM 389 N ALA A 30 11.261 -5.158 8.454 1.00 0.00 N ATOM 390 CA ALA A 30 11.868 -6.363 9.004 1.00 0.00 C ATOM 391 C ALA A 30 11.842 -7.503 7.991 1.00 0.00 C ATOM 392 O ALA A 30 12.887 -7.967 7.536 1.00 0.00 O ATOM 393 CB ALA A 30 11.156 -6.776 10.284 1.00 0.00 C ATOM 0 H ALA A 30 10.323 -4.962 8.802 1.00 0.00 H new ATOM 0 HA ALA A 30 12.910 -6.141 9.236 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.620 -7.678 10.684 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.231 -5.973 11.018 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.106 -6.973 10.069 1.00 0.00 H new ATOM 399 N CYS A 31 10.640 -7.950 7.641 1.00 0.00 N ATOM 400 CA CYS A 31 10.477 -9.036 6.682 1.00 0.00 C ATOM 401 C CYS A 31 10.339 -8.492 5.263 1.00 0.00 C ATOM 402 O CYS A 31 10.482 -9.230 4.289 1.00 0.00 O ATOM 403 CB CYS A 31 9.250 -9.878 7.038 1.00 0.00 C ATOM 404 SG CYS A 31 7.673 -8.972 6.944 1.00 0.00 S ATOM 0 H CYS A 31 9.764 -7.576 8.008 1.00 0.00 H new ATOM 0 HA CYS A 31 11.367 -9.664 6.727 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.204 -10.736 6.367 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.372 -10.269 8.048 1.00 0.00 H new ATOM 409 N GLU A 32 10.062 -7.196 5.156 1.00 0.00 N ATOM 410 CA GLU A 32 9.905 -6.555 3.856 1.00 0.00 C ATOM 411 C GLU A 32 8.686 -7.105 3.121 1.00 0.00 C ATOM 412 O GLU A 32 8.672 -7.185 1.893 1.00 0.00 O ATOM 413 CB GLU A 32 11.161 -6.758 3.007 1.00 0.00 C ATOM 414 CG GLU A 32 12.429 -6.234 3.660 1.00 0.00 C ATOM 415 CD GLU A 32 13.682 -6.880 3.103 1.00 0.00 C ATOM 416 OE1 GLU A 32 13.737 -7.111 1.877 1.00 0.00 O ATOM 417 OE2 GLU A 32 14.609 -7.155 3.895 1.00 0.00 O ATOM 0 H GLU A 32 9.942 -6.571 5.953 1.00 0.00 H new ATOM 0 HA GLU A 32 9.756 -5.488 4.022 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.282 -7.821 2.801 1.00 0.00 H new ATOM 0 HB3 GLU A 32 11.025 -6.260 2.047 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.487 -5.155 3.518 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.380 -6.412 4.734 1.00 0.00 H new ATOM 424 N SER A 33 7.664 -7.484 3.882 1.00 0.00 N ATOM 425 CA SER A 33 6.443 -8.032 3.305 1.00 0.00 C ATOM 426 C SER A 33 5.544 -6.918 2.777 1.00 0.00 C ATOM 427 O SER A 33 5.864 -5.736 2.902 1.00 0.00 O ATOM 428 CB SER A 33 5.688 -8.861 4.346 1.00 0.00 C ATOM 429 OG SER A 33 5.157 -8.035 5.368 1.00 0.00 O ATOM 0 H SER A 33 7.658 -7.421 4.900 1.00 0.00 H new ATOM 0 HA SER A 33 6.723 -8.676 2.471 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.881 -9.411 3.862 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.359 -9.600 4.783 1.00 0.00 H new ATOM 0 HG SER A 33 5.737 -8.076 6.157 1.00 0.00 H new ATOM 435 N ALA A 34 4.418 -7.304 2.186 1.00 0.00 N ATOM 436 CA ALA A 34 3.472 -6.338 1.640 1.00 0.00 C ATOM 437 C ALA A 34 2.403 -5.977 2.666 1.00 0.00 C ATOM 438 O ALA A 34 1.769 -6.855 3.253 1.00 0.00 O ATOM 439 CB ALA A 34 2.829 -6.887 0.375 1.00 0.00 C ATOM 0 H ALA A 34 4.139 -8.278 2.073 1.00 0.00 H new ATOM 0 HA ALA A 34 4.020 -5.430 1.391 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.125 -6.156 -0.022 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.601 -7.088 -0.368 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.300 -7.811 0.607 1.00 0.00 H new ATOM 445 N LYS A 35 2.208 -4.681 2.879 1.00 0.00 N ATOM 446 CA LYS A 35 1.216 -4.202 3.834 1.00 0.00 C ATOM 447 C LYS A 35 -0.199 -4.463 3.325 1.00 0.00 C ATOM 448 O LYS A 35 -0.490 -4.337 2.136 1.00 0.00 O ATOM 449 CB LYS A 35 1.407 -2.707 4.095 1.00 0.00 C ATOM 450 CG LYS A 35 0.324 -2.097 4.968 1.00 0.00 C ATOM 451 CD LYS A 35 0.106 -0.629 4.643 1.00 0.00 C ATOM 452 CE LYS A 35 -1.034 -0.041 5.460 1.00 0.00 C ATOM 453 NZ LYS A 35 -1.405 1.323 4.993 1.00 0.00 N ATOM 0 H LYS A 35 2.725 -3.942 2.402 1.00 0.00 H new ATOM 0 HA LYS A 35 1.355 -4.747 4.767 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.375 -2.551 4.570 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.432 -2.181 3.141 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.608 -2.644 4.828 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.600 -2.201 6.017 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.022 -0.072 4.840 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.112 -0.519 3.581 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.903 -0.696 5.395 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.744 0.001 6.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.185 1.689 5.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.583 1.955 5.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.706 1.280 3.998 1.00 0.00 H new ATOM 467 N PRO A 36 -1.101 -4.835 4.246 1.00 0.00 N ATOM 468 CA PRO A 36 -2.500 -5.119 3.914 1.00 0.00 C ATOM 469 C PRO A 36 -3.270 -3.862 3.525 1.00 0.00 C ATOM 470 O PRO A 36 -3.618 -3.046 4.377 1.00 0.00 O ATOM 471 CB PRO A 36 -3.060 -5.708 5.211 1.00 0.00 C ATOM 472 CG PRO A 36 -2.194 -5.149 6.286 1.00 0.00 C ATOM 473 CD PRO A 36 -0.824 -5.005 5.682 1.00 0.00 C ATOM 0 HA PRO A 36 -2.588 -5.784 3.055 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -4.103 -5.426 5.356 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -3.023 -6.797 5.199 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.572 -4.186 6.630 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.171 -5.810 7.152 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.292 -4.147 6.093 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.207 -5.883 5.871 1.00 0.00 H new ATOM 481 N GLY A 37 -3.534 -3.712 2.230 1.00 0.00 N ATOM 482 CA GLY A 37 -4.262 -2.551 1.751 1.00 0.00 C ATOM 483 C GLY A 37 -3.633 -1.944 0.512 1.00 0.00 C ATOM 484 O GLY A 37 -2.543 -2.341 0.101 1.00 0.00 O ATOM 0 H GLY A 37 -3.257 -4.373 1.505 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.291 -2.836 1.530 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.302 -1.800 2.540 1.00 0.00 H new ATOM 488 N THR A 38 -4.323 -0.978 -0.086 1.00 0.00 N ATOM 489 CA THR A 38 -3.828 -0.316 -1.287 1.00 0.00 C ATOM 490 C THR A 38 -4.101 1.183 -1.240 1.00 0.00 C ATOM 491 O THR A 38 -4.890 1.657 -0.422 1.00 0.00 O ATOM 492 CB THR A 38 -4.470 -0.904 -2.557 1.00 0.00 C ATOM 493 OG1 THR A 38 -3.873 -0.322 -3.722 1.00 0.00 O ATOM 494 CG2 THR A 38 -5.970 -0.654 -2.572 1.00 0.00 C ATOM 0 H THR A 38 -5.227 -0.636 0.242 1.00 0.00 H new ATOM 0 HA THR A 38 -2.752 -0.486 -1.321 1.00 0.00 H new ATOM 0 HB THR A 38 -4.297 -1.980 -2.559 1.00 0.00 H new ATOM 0 HG1 THR A 38 -4.285 -0.702 -4.526 1.00 0.00 H new ATOM 0 HG21 THR A 38 -6.401 -1.079 -3.479 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.426 -1.123 -1.700 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.160 0.419 -2.548 1.00 0.00 H new ATOM 502 N LYS A 39 -3.444 1.927 -2.124 1.00 0.00 N ATOM 503 CA LYS A 39 -3.616 3.373 -2.186 1.00 0.00 C ATOM 504 C LYS A 39 -5.060 3.762 -1.887 1.00 0.00 C ATOM 505 O LYS A 39 -5.338 4.446 -0.901 1.00 0.00 O ATOM 506 CB LYS A 39 -3.211 3.897 -3.565 1.00 0.00 C ATOM 507 CG LYS A 39 -1.708 4.004 -3.758 1.00 0.00 C ATOM 508 CD LYS A 39 -1.353 5.048 -4.804 1.00 0.00 C ATOM 509 CE LYS A 39 -1.293 4.442 -6.198 1.00 0.00 C ATOM 510 NZ LYS A 39 -2.647 4.307 -6.802 1.00 0.00 N ATOM 0 H LYS A 39 -2.787 1.551 -2.808 1.00 0.00 H new ATOM 0 HA LYS A 39 -2.973 3.823 -1.430 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.621 3.237 -4.330 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.659 4.879 -3.717 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -1.236 4.262 -2.810 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -1.309 3.035 -4.059 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -2.092 5.849 -4.786 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -0.390 5.497 -4.559 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.670 5.066 -6.839 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.818 3.462 -6.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.560 4.237 -7.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -3.107 3.450 -6.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.221 5.139 -6.558 1.00 0.00 H new ATOM 524 N SER A 40 -5.977 3.322 -2.743 1.00 0.00 N ATOM 525 CA SER A 40 -7.392 3.626 -2.572 1.00 0.00 C ATOM 526 C SER A 40 -7.832 3.373 -1.133 1.00 0.00 C ATOM 527 O SER A 40 -8.470 4.220 -0.509 1.00 0.00 O ATOM 528 CB SER A 40 -8.237 2.785 -3.531 1.00 0.00 C ATOM 529 OG SER A 40 -8.053 3.203 -4.873 1.00 0.00 O ATOM 0 H SER A 40 -5.764 2.753 -3.563 1.00 0.00 H new ATOM 0 HA SER A 40 -7.541 4.682 -2.799 1.00 0.00 H new ATOM 0 HB2 SER A 40 -7.966 1.734 -3.434 1.00 0.00 H new ATOM 0 HB3 SER A 40 -9.290 2.869 -3.262 1.00 0.00 H new ATOM 0 HG SER A 40 -8.602 2.649 -5.466 1.00 0.00 H new ATOM 535 N GLY A 41 -7.486 2.199 -0.613 1.00 0.00 N ATOM 536 CA GLY A 41 -7.852 1.854 0.748 1.00 0.00 C ATOM 537 C GLY A 41 -9.035 0.907 0.807 1.00 0.00 C ATOM 538 O GLY A 41 -9.994 1.052 0.048 1.00 0.00 O ATOM 0 H GLY A 41 -6.959 1.481 -1.110 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.998 1.395 1.246 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.091 2.764 1.299 1.00 0.00 H new ATOM 542 N PHE A 42 -8.968 -0.065 1.710 1.00 0.00 N ATOM 543 CA PHE A 42 -10.041 -1.041 1.864 1.00 0.00 C ATOM 544 C PHE A 42 -10.544 -1.074 3.304 1.00 0.00 C ATOM 545 O PHE A 42 -9.755 -1.098 4.249 1.00 0.00 O ATOM 546 CB PHE A 42 -9.557 -2.432 1.449 1.00 0.00 C ATOM 547 CG PHE A 42 -9.778 -2.734 -0.006 1.00 0.00 C ATOM 548 CD1 PHE A 42 -8.846 -2.349 -0.956 1.00 0.00 C ATOM 549 CD2 PHE A 42 -10.917 -3.403 -0.423 1.00 0.00 C ATOM 550 CE1 PHE A 42 -9.047 -2.625 -2.295 1.00 0.00 C ATOM 551 CE2 PHE A 42 -11.123 -3.683 -1.761 1.00 0.00 C ATOM 552 CZ PHE A 42 -10.187 -3.294 -2.698 1.00 0.00 C ATOM 0 H PHE A 42 -8.182 -0.198 2.346 1.00 0.00 H new ATOM 0 HA PHE A 42 -10.866 -0.742 1.217 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -8.494 -2.520 1.673 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -10.072 -3.181 2.050 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -7.952 -1.827 -0.647 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -11.653 -3.709 0.306 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -8.314 -2.318 -3.026 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -12.015 -4.206 -2.073 1.00 0.00 H new ATOM 0 HZ PHE A 42 -10.345 -3.512 -3.744 1.00 0.00 H new ATOM 562 N LYS A 43 -11.863 -1.075 3.464 1.00 0.00 N ATOM 563 CA LYS A 43 -12.474 -1.106 4.787 1.00 0.00 C ATOM 564 C LYS A 43 -12.375 -2.500 5.400 1.00 0.00 C ATOM 565 O LYS A 43 -12.054 -2.649 6.578 1.00 0.00 O ATOM 566 CB LYS A 43 -13.940 -0.676 4.705 1.00 0.00 C ATOM 567 CG LYS A 43 -14.794 -1.587 3.840 1.00 0.00 C ATOM 568 CD LYS A 43 -16.251 -1.157 3.846 1.00 0.00 C ATOM 569 CE LYS A 43 -17.013 -1.754 2.672 1.00 0.00 C ATOM 570 NZ LYS A 43 -18.484 -1.748 2.904 1.00 0.00 N ATOM 0 H LYS A 43 -12.530 -1.055 2.693 1.00 0.00 H new ATOM 0 HA LYS A 43 -11.933 -0.408 5.426 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -14.358 -0.647 5.711 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -13.991 0.339 4.310 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -14.416 -1.579 2.818 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -14.715 -2.612 4.201 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -16.719 -1.467 4.780 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -16.311 -0.069 3.805 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -16.786 -1.190 1.767 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -16.676 -2.777 2.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -18.967 -2.163 2.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -18.704 -2.307 3.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -18.810 -0.770 3.040 1.00 0.00 H new ATOM 584 N GLY A 44 -12.653 -3.518 4.591 1.00 0.00 N ATOM 585 CA GLY A 44 -12.589 -4.886 5.071 1.00 0.00 C ATOM 586 C GLY A 44 -11.179 -5.443 5.046 1.00 0.00 C ATOM 587 O GLY A 44 -10.287 -4.868 4.422 1.00 0.00 O ATOM 0 H GLY A 44 -12.921 -3.420 3.612 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -12.976 -4.929 6.089 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -13.235 -5.514 4.458 1.00 0.00 H new ATOM 591 N PHE A 45 -10.976 -6.565 5.729 1.00 0.00 N ATOM 592 CA PHE A 45 -9.664 -7.199 5.785 1.00 0.00 C ATOM 593 C PHE A 45 -9.489 -8.189 4.636 1.00 0.00 C ATOM 594 O PHE A 45 -10.304 -9.093 4.452 1.00 0.00 O ATOM 595 CB PHE A 45 -9.478 -7.916 7.124 1.00 0.00 C ATOM 596 CG PHE A 45 -10.058 -9.301 7.148 1.00 0.00 C ATOM 597 CD1 PHE A 45 -9.339 -10.377 6.653 1.00 0.00 C ATOM 598 CD2 PHE A 45 -11.323 -9.528 7.666 1.00 0.00 C ATOM 599 CE1 PHE A 45 -9.871 -11.652 6.674 1.00 0.00 C ATOM 600 CE2 PHE A 45 -11.860 -10.801 7.690 1.00 0.00 C ATOM 601 CZ PHE A 45 -11.133 -11.865 7.194 1.00 0.00 C ATOM 0 H PHE A 45 -11.703 -7.054 6.251 1.00 0.00 H new ATOM 0 HA PHE A 45 -8.907 -6.421 5.689 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -8.414 -7.973 7.352 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -9.942 -7.323 7.912 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -8.351 -10.217 6.246 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -11.896 -8.700 8.056 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -9.300 -12.482 6.284 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -12.847 -10.964 8.096 1.00 0.00 H new ATOM 0 HZ PHE A 45 -11.550 -12.861 7.213 1.00 0.00 H new ATOM 611 N ASP A 46 -8.421 -8.010 3.867 1.00 0.00 N ATOM 612 CA ASP A 46 -8.137 -8.886 2.737 1.00 0.00 C ATOM 613 C ASP A 46 -7.127 -9.962 3.124 1.00 0.00 C ATOM 614 O ASP A 46 -7.429 -11.156 3.085 1.00 0.00 O ATOM 615 CB ASP A 46 -7.608 -8.074 1.554 1.00 0.00 C ATOM 616 CG ASP A 46 -8.525 -6.925 1.184 1.00 0.00 C ATOM 617 OD1 ASP A 46 -9.729 -7.175 0.963 1.00 0.00 O ATOM 618 OD2 ASP A 46 -8.040 -5.776 1.115 1.00 0.00 O ATOM 0 H ASP A 46 -7.737 -7.266 4.006 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.067 -9.374 2.445 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -6.620 -7.683 1.798 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -7.487 -8.730 0.692 1.00 0.00 H new ATOM 623 N THR A 47 -5.925 -9.532 3.496 1.00 0.00 N ATOM 624 CA THR A 47 -4.870 -10.458 3.887 1.00 0.00 C ATOM 625 C THR A 47 -5.248 -11.220 5.152 1.00 0.00 C ATOM 626 O THR A 47 -5.437 -10.597 6.196 1.00 0.00 O ATOM 627 CB THR A 47 -3.537 -9.722 4.124 1.00 0.00 C ATOM 628 OG1 THR A 47 -3.163 -8.996 2.948 1.00 0.00 O ATOM 629 CG2 THR A 47 -2.435 -10.705 4.492 1.00 0.00 C ATOM 0 H THR A 47 -5.658 -8.548 3.535 1.00 0.00 H new ATOM 0 HA THR A 47 -4.747 -11.163 3.065 1.00 0.00 H new ATOM 0 HB THR A 47 -3.673 -9.026 4.952 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.316 -8.530 3.107 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.503 -10.163 4.655 1.00 0.00 H new ATOM 0 HG22 THR A 47 -2.710 -11.235 5.404 1.00 0.00 H new ATOM 0 HG23 THR A 47 -2.301 -11.422 3.682 1.00 0.00 H new TER 637 THR A 47 HETATM 638 ZN ZN A 201 7.021 -7.665 8.635 1.00 0.00 ZN