USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 339 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 21 LYS NZ :NH3+ -176:sc= 0.18 (180deg=0) USER MOD Set 1.2: A 44 TYR OH : rot 110:sc= 0.168 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 180:sc= 0 USER MOD Single : A 5 SER OG : rot 23:sc= 0.0922 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.26 K(o=-1.3,f=-6.3!) USER MOD Single : A 17 THR OG1 : rot 13:sc= 0.715 USER MOD Single : A 20 ASN : amide:sc= -3.16 X(o=-3.2,f=-3.3!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot 180:sc= -0.127 USER MOD Single : A 38 TYR OH : rot 180:sc= -0.501 USER MOD Single : A 39 GLN : amide:sc= -0.269 K(o=-0.27,f=-2!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -1.01 K(o=-1,f=-0.38) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -26.645 -0.944 10.862 1.00 0.00 N ATOM 2 CA GLY A 1 -25.300 -0.476 10.581 1.00 0.00 C ATOM 3 C GLY A 1 -24.912 -0.669 9.128 1.00 0.00 C ATOM 4 O GLY A 1 -25.653 -0.286 8.224 1.00 0.00 O ATOM 0 H1 GLY A 1 -26.863 -0.790 11.867 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.325 -0.419 10.276 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.712 -1.959 10.644 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.225 0.581 10.837 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -24.593 -1.009 11.217 1.00 0.00 H new ATOM 8 N SER A 2 -23.744 -1.264 8.904 1.00 0.00 N ATOM 9 CA SER A 2 -23.255 -1.501 7.551 1.00 0.00 C ATOM 10 C SER A 2 -23.780 -2.828 7.009 1.00 0.00 C ATOM 11 O SER A 2 -23.252 -3.893 7.327 1.00 0.00 O ATOM 12 CB SER A 2 -21.725 -1.499 7.531 1.00 0.00 C ATOM 13 OG SER A 2 -21.219 -0.183 7.388 1.00 0.00 O ATOM 0 H SER A 2 -23.120 -1.590 9.642 1.00 0.00 H new ATOM 0 HA SER A 2 -23.621 -0.697 6.913 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.345 -1.940 8.453 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.368 -2.121 6.710 1.00 0.00 H new ATOM 0 HG SER A 2 -20.239 -0.208 7.380 1.00 0.00 H new ATOM 19 N SER A 3 -24.823 -2.753 6.189 1.00 0.00 N ATOM 20 CA SER A 3 -25.424 -3.947 5.605 1.00 0.00 C ATOM 21 C SER A 3 -25.273 -3.943 4.086 1.00 0.00 C ATOM 22 O SER A 3 -26.210 -4.268 3.358 1.00 0.00 O ATOM 23 CB SER A 3 -26.904 -4.036 5.982 1.00 0.00 C ATOM 24 OG SER A 3 -27.631 -2.939 5.456 1.00 0.00 O ATOM 0 H SER A 3 -25.270 -1.878 5.914 1.00 0.00 H new ATOM 0 HA SER A 3 -24.903 -4.818 6.003 1.00 0.00 H new ATOM 0 HB2 SER A 3 -27.323 -4.969 5.605 1.00 0.00 H new ATOM 0 HB3 SER A 3 -27.006 -4.057 7.067 1.00 0.00 H new ATOM 0 HG SER A 3 -28.574 -3.020 5.709 1.00 0.00 H new ATOM 30 N GLY A 4 -24.086 -3.571 3.616 1.00 0.00 N ATOM 31 CA GLY A 4 -23.834 -3.532 2.188 1.00 0.00 C ATOM 32 C GLY A 4 -22.404 -3.896 1.841 1.00 0.00 C ATOM 33 O GLY A 4 -22.117 -5.039 1.484 1.00 0.00 O ATOM 0 H GLY A 4 -23.295 -3.296 4.199 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -24.513 -4.219 1.684 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -24.053 -2.533 1.811 1.00 0.00 H new ATOM 37 N SER A 5 -21.505 -2.923 1.946 1.00 0.00 N ATOM 38 CA SER A 5 -20.097 -3.146 1.635 1.00 0.00 C ATOM 39 C SER A 5 -19.219 -2.098 2.312 1.00 0.00 C ATOM 40 O SER A 5 -19.486 -0.899 2.227 1.00 0.00 O ATOM 41 CB SER A 5 -19.875 -3.113 0.122 1.00 0.00 C ATOM 42 OG SER A 5 -20.175 -1.834 -0.410 1.00 0.00 O ATOM 0 H SER A 5 -21.726 -1.973 2.244 1.00 0.00 H new ATOM 0 HA SER A 5 -19.818 -4.129 2.014 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.840 -3.370 -0.102 1.00 0.00 H new ATOM 0 HB3 SER A 5 -20.501 -3.866 -0.357 1.00 0.00 H new ATOM 0 HG SER A 5 -20.106 -1.161 0.299 1.00 0.00 H new ATOM 48 N SER A 6 -18.170 -2.560 2.985 1.00 0.00 N ATOM 49 CA SER A 6 -17.253 -1.664 3.680 1.00 0.00 C ATOM 50 C SER A 6 -16.176 -1.146 2.732 1.00 0.00 C ATOM 51 O SER A 6 -16.004 0.062 2.570 1.00 0.00 O ATOM 52 CB SER A 6 -16.604 -2.383 4.864 1.00 0.00 C ATOM 53 OG SER A 6 -16.232 -1.464 5.878 1.00 0.00 O ATOM 0 H SER A 6 -17.934 -3.549 3.064 1.00 0.00 H new ATOM 0 HA SER A 6 -17.826 -0.814 4.050 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.298 -3.118 5.272 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.724 -2.930 4.524 1.00 0.00 H new ATOM 0 HG SER A 6 -15.821 -1.949 6.624 1.00 0.00 H new ATOM 59 N GLY A 7 -15.452 -2.069 2.108 1.00 0.00 N ATOM 60 CA GLY A 7 -14.400 -1.688 1.183 1.00 0.00 C ATOM 61 C GLY A 7 -13.322 -0.852 1.845 1.00 0.00 C ATOM 62 O GLY A 7 -13.396 0.377 1.884 1.00 0.00 O ATOM 0 H GLY A 7 -15.575 -3.075 2.226 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.950 -2.586 0.759 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.834 -1.127 0.355 1.00 0.00 H new ATOM 66 N PRO A 8 -12.293 -1.524 2.382 1.00 0.00 N ATOM 67 CA PRO A 8 -11.176 -0.855 3.056 1.00 0.00 C ATOM 68 C PRO A 8 -10.292 -0.082 2.083 1.00 0.00 C ATOM 69 O PRO A 8 -10.577 -0.015 0.888 1.00 0.00 O ATOM 70 CB PRO A 8 -10.396 -2.012 3.683 1.00 0.00 C ATOM 71 CG PRO A 8 -10.725 -3.194 2.837 1.00 0.00 C ATOM 72 CD PRO A 8 -12.140 -2.988 2.371 1.00 0.00 C ATOM 0 HA PRO A 8 -11.520 -0.114 3.778 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.324 -1.812 3.684 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.692 -2.173 4.720 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.042 -3.270 1.991 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.632 -4.119 3.406 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.299 -3.401 1.375 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.856 -3.472 3.035 1.00 0.00 H new ATOM 80 N VAL A 9 -9.217 0.502 2.604 1.00 0.00 N ATOM 81 CA VAL A 9 -8.290 1.269 1.782 1.00 0.00 C ATOM 82 C VAL A 9 -7.191 0.378 1.213 1.00 0.00 C ATOM 83 O VAL A 9 -7.141 -0.819 1.495 1.00 0.00 O ATOM 84 CB VAL A 9 -7.642 2.414 2.584 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.473 3.683 2.470 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.468 2.010 4.041 1.00 0.00 C ATOM 0 H VAL A 9 -8.967 0.458 3.592 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.871 1.692 0.963 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.656 2.616 2.165 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.000 4.481 3.043 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.542 3.980 1.423 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.473 3.499 2.862 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.009 2.830 4.594 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.442 1.781 4.474 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.828 1.129 4.101 1.00 0.00 H new ATOM 96 N GLY A 10 -6.312 0.970 0.411 1.00 0.00 N ATOM 97 CA GLY A 10 -5.225 0.214 -0.184 1.00 0.00 C ATOM 98 C GLY A 10 -5.647 -0.512 -1.446 1.00 0.00 C ATOM 99 O GLY A 10 -6.828 -0.805 -1.636 1.00 0.00 O ATOM 0 H GLY A 10 -6.333 1.959 0.163 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.401 0.889 -0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.851 -0.510 0.540 1.00 0.00 H new ATOM 103 N TRP A 11 -4.682 -0.802 -2.311 1.00 0.00 N ATOM 104 CA TRP A 11 -4.960 -1.497 -3.563 1.00 0.00 C ATOM 105 C TRP A 11 -4.726 -2.996 -3.417 1.00 0.00 C ATOM 106 O TRP A 11 -3.649 -3.427 -3.005 1.00 0.00 O ATOM 107 CB TRP A 11 -4.085 -0.938 -4.686 1.00 0.00 C ATOM 108 CG TRP A 11 -2.630 -0.877 -4.331 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.976 0.161 -3.732 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.650 -1.897 -4.554 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.647 -0.152 -3.570 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.423 -1.409 -4.065 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.690 -3.175 -5.118 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.751 -2.155 -4.125 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.524 -3.914 -5.177 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.683 -3.403 -4.682 1.00 0.00 C ATOM 0 H TRP A 11 -3.700 -0.567 -2.169 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.008 -1.335 -3.814 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.209 -1.556 -5.575 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.431 0.063 -4.943 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.435 1.091 -3.430 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.058 0.454 -3.149 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.616 -3.578 -5.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.683 -1.762 -3.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.543 -4.902 -5.612 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.577 -4.006 -4.741 1.00 0.00 H new ATOM 127 N GLN A 12 -5.740 -3.786 -3.757 1.00 0.00 N ATOM 128 CA GLN A 12 -5.642 -5.237 -3.662 1.00 0.00 C ATOM 129 C GLN A 12 -4.706 -5.791 -4.732 1.00 0.00 C ATOM 130 O GLN A 12 -4.979 -5.682 -5.928 1.00 0.00 O ATOM 131 CB GLN A 12 -7.027 -5.873 -3.802 1.00 0.00 C ATOM 132 CG GLN A 12 -7.208 -7.126 -2.960 1.00 0.00 C ATOM 133 CD GLN A 12 -8.665 -7.425 -2.666 1.00 0.00 C ATOM 134 OE1 GLN A 12 -9.170 -7.111 -1.588 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.350 -8.036 -3.626 1.00 0.00 N ATOM 0 H GLN A 12 -6.638 -3.445 -4.100 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.233 -5.485 -2.683 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.784 -5.142 -3.518 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.200 -6.121 -4.849 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.764 -7.975 -3.479 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.668 -7.009 -2.020 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.892 -8.278 -4.504 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.334 -8.263 -3.485 1.00 0.00 H new ATOM 144 N CYS A 13 -3.601 -6.384 -4.294 1.00 0.00 N ATOM 145 CA CYS A 13 -2.623 -6.954 -5.212 1.00 0.00 C ATOM 146 C CYS A 13 -3.313 -7.754 -6.314 1.00 0.00 C ATOM 147 O CYS A 13 -4.116 -8.650 -6.055 1.00 0.00 O ATOM 148 CB CYS A 13 -1.642 -7.851 -4.454 1.00 0.00 C ATOM 149 SG CYS A 13 -0.002 -7.986 -5.235 1.00 0.00 S ATOM 0 H CYS A 13 -3.360 -6.482 -3.308 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.073 -6.133 -5.672 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.520 -7.464 -3.442 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.073 -8.848 -4.364 1.00 0.00 H new ATOM 154 N PRO A 14 -2.992 -7.423 -7.574 1.00 0.00 N ATOM 155 CA PRO A 14 -3.569 -8.098 -8.740 1.00 0.00 C ATOM 156 C PRO A 14 -3.070 -9.532 -8.885 1.00 0.00 C ATOM 157 O PRO A 14 -3.369 -10.207 -9.870 1.00 0.00 O ATOM 158 CB PRO A 14 -3.091 -7.244 -9.917 1.00 0.00 C ATOM 159 CG PRO A 14 -1.843 -6.592 -9.430 1.00 0.00 C ATOM 160 CD PRO A 14 -2.042 -6.365 -7.957 1.00 0.00 C ATOM 0 HA PRO A 14 -4.654 -8.180 -8.668 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.900 -7.856 -10.798 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.840 -6.504 -10.199 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.975 -7.225 -9.613 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.666 -5.650 -9.950 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.104 -6.449 -7.407 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.443 -5.372 -7.754 1.00 0.00 H new ATOM 168 N GLY A 15 -2.308 -9.992 -7.898 1.00 0.00 N ATOM 169 CA GLY A 15 -1.780 -11.343 -7.935 1.00 0.00 C ATOM 170 C GLY A 15 -2.114 -12.131 -6.685 1.00 0.00 C ATOM 171 O GLY A 15 -2.595 -13.262 -6.764 1.00 0.00 O ATOM 0 H GLY A 15 -2.047 -9.453 -7.073 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.180 -11.862 -8.806 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.698 -11.303 -8.057 1.00 0.00 H new ATOM 175 N CYS A 16 -1.859 -11.534 -5.525 1.00 0.00 N ATOM 176 CA CYS A 16 -2.134 -12.188 -4.251 1.00 0.00 C ATOM 177 C CYS A 16 -3.315 -11.529 -3.545 1.00 0.00 C ATOM 178 O CYS A 16 -3.684 -11.914 -2.435 1.00 0.00 O ATOM 179 CB CYS A 16 -0.897 -12.140 -3.352 1.00 0.00 C ATOM 180 SG CYS A 16 -0.553 -10.496 -2.647 1.00 0.00 S ATOM 0 H CYS A 16 -1.462 -10.598 -5.441 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.388 -13.229 -4.453 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.025 -12.853 -2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.030 -12.465 -3.927 1.00 0.00 H new ATOM 185 N THR A 17 -3.906 -10.532 -4.197 1.00 0.00 N ATOM 186 CA THR A 17 -5.044 -9.818 -3.633 1.00 0.00 C ATOM 187 C THR A 17 -4.766 -9.386 -2.198 1.00 0.00 C ATOM 188 O THR A 17 -5.633 -9.485 -1.330 1.00 0.00 O ATOM 189 CB THR A 17 -6.318 -10.683 -3.659 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.136 -11.848 -2.847 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.662 -11.098 -5.081 1.00 0.00 C ATOM 0 H THR A 17 -3.615 -10.201 -5.117 1.00 0.00 H new ATOM 0 HA THR A 17 -5.201 -8.934 -4.251 1.00 0.00 H new ATOM 0 HB THR A 17 -7.141 -10.089 -3.262 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.335 -11.738 -2.293 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.565 -11.708 -5.074 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.829 -10.209 -5.689 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.838 -11.675 -5.501 1.00 0.00 H new ATOM 199 N PHE A 18 -3.550 -8.906 -1.954 1.00 0.00 N ATOM 200 CA PHE A 18 -3.158 -8.459 -0.623 1.00 0.00 C ATOM 201 C PHE A 18 -3.350 -6.952 -0.477 1.00 0.00 C ATOM 202 O PHE A 18 -2.431 -6.172 -0.725 1.00 0.00 O ATOM 203 CB PHE A 18 -1.698 -8.827 -0.348 1.00 0.00 C ATOM 204 CG PHE A 18 -1.191 -8.322 0.972 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.643 -8.873 2.160 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.262 -7.295 1.025 1.00 0.00 C ATOM 207 CE1 PHE A 18 -1.178 -8.411 3.377 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.207 -6.829 2.239 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.253 -7.387 3.416 1.00 0.00 C ATOM 0 H PHE A 18 -2.820 -8.817 -2.661 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.796 -8.961 0.104 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.593 -9.912 -0.377 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.074 -8.425 -1.146 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.368 -9.673 2.135 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.099 -6.854 0.108 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.538 -8.850 4.296 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.932 -6.029 2.267 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.111 -7.023 4.365 1.00 0.00 H new ATOM 219 N ILE A 19 -4.551 -6.552 -0.073 1.00 0.00 N ATOM 220 CA ILE A 19 -4.864 -5.140 0.107 1.00 0.00 C ATOM 221 C ILE A 19 -3.650 -4.367 0.610 1.00 0.00 C ATOM 222 O ILE A 19 -3.407 -4.288 1.814 1.00 0.00 O ATOM 223 CB ILE A 19 -6.029 -4.943 1.095 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.336 -5.454 0.486 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.156 -3.476 1.480 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.837 -4.610 -0.665 1.00 0.00 C ATOM 0 H ILE A 19 -5.323 -7.185 0.136 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.157 -4.755 -0.870 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.821 -5.519 1.997 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.190 -6.477 0.139 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.101 -5.486 1.262 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.984 -3.354 2.179 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.231 -3.142 1.951 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.344 -2.880 0.587 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.767 -5.031 -1.047 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.015 -3.592 -0.319 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.091 -4.598 -1.459 1.00 0.00 H new ATOM 238 N ASN A 20 -2.891 -3.797 -0.320 1.00 0.00 N ATOM 239 CA ASN A 20 -1.702 -3.028 0.029 1.00 0.00 C ATOM 240 C ASN A 20 -2.028 -1.542 0.141 1.00 0.00 C ATOM 241 O ASN A 20 -2.666 -0.967 -0.740 1.00 0.00 O ATOM 242 CB ASN A 20 -0.605 -3.244 -1.016 1.00 0.00 C ATOM 243 CG ASN A 20 0.094 -4.580 -0.855 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.840 -4.791 0.102 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.146 -5.490 -1.792 1.00 0.00 N ATOM 0 H ASN A 20 -3.078 -3.853 -1.321 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.346 -3.377 0.998 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.040 -3.183 -2.013 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.129 -2.442 -0.939 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.295 -6.408 -1.736 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.772 -5.271 -2.567 1.00 0.00 H new ATOM 252 N LYS A 21 -1.585 -0.926 1.232 1.00 0.00 N ATOM 253 CA LYS A 21 -1.827 0.494 1.460 1.00 0.00 C ATOM 254 C LYS A 21 -1.647 1.291 0.172 1.00 0.00 C ATOM 255 O LYS A 21 -0.888 0.911 -0.720 1.00 0.00 O ATOM 256 CB LYS A 21 -0.880 1.026 2.538 1.00 0.00 C ATOM 257 CG LYS A 21 -1.137 0.441 3.916 1.00 0.00 C ATOM 258 CD LYS A 21 -2.095 1.305 4.719 1.00 0.00 C ATOM 259 CE LYS A 21 -1.399 2.536 5.280 1.00 0.00 C ATOM 260 NZ LYS A 21 -2.374 3.565 5.735 1.00 0.00 N ATOM 0 H LYS A 21 -1.057 -1.388 1.972 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.857 0.612 1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.148 0.809 2.246 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.974 2.111 2.590 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.549 -0.563 3.815 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.194 0.346 4.454 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.927 1.613 4.086 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.516 0.720 5.536 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.762 2.244 6.115 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.748 2.964 4.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.862 4.415 6.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.009 3.813 4.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.933 3.187 6.526 1.00 0.00 H new ATOM 274 N PRO A 22 -2.359 2.423 0.071 1.00 0.00 N ATOM 275 CA PRO A 22 -2.293 3.298 -1.103 1.00 0.00 C ATOM 276 C PRO A 22 -0.953 4.016 -1.217 1.00 0.00 C ATOM 277 O PRO A 22 -0.607 4.545 -2.273 1.00 0.00 O ATOM 278 CB PRO A 22 -3.420 4.305 -0.859 1.00 0.00 C ATOM 279 CG PRO A 22 -3.593 4.329 0.620 1.00 0.00 C ATOM 280 CD PRO A 22 -3.284 2.936 1.096 1.00 0.00 C ATOM 0 HA PRO A 22 -2.396 2.739 -2.033 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.160 5.291 -1.243 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.339 4.000 -1.360 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.923 5.056 1.079 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.609 4.617 0.889 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.825 2.942 2.085 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.185 2.326 1.166 1.00 0.00 H new ATOM 288 N THR A 23 -0.199 4.030 -0.121 1.00 0.00 N ATOM 289 CA THR A 23 1.103 4.683 -0.098 1.00 0.00 C ATOM 290 C THR A 23 2.199 3.742 -0.585 1.00 0.00 C ATOM 291 O THR A 23 3.270 4.184 -1.000 1.00 0.00 O ATOM 292 CB THR A 23 1.458 5.178 1.317 1.00 0.00 C ATOM 293 OG1 THR A 23 1.483 4.075 2.230 1.00 0.00 O ATOM 294 CG2 THR A 23 0.454 6.216 1.796 1.00 0.00 C ATOM 0 H THR A 23 -0.469 3.596 0.762 1.00 0.00 H new ATOM 0 HA THR A 23 1.039 5.539 -0.769 1.00 0.00 H new ATOM 0 HB THR A 23 2.444 5.640 1.279 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.711 4.398 3.127 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.726 6.550 2.797 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.458 7.068 1.116 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.543 5.775 1.819 1.00 0.00 H new ATOM 302 N ARG A 24 1.924 2.443 -0.531 1.00 0.00 N ATOM 303 CA ARG A 24 2.888 1.440 -0.967 1.00 0.00 C ATOM 304 C ARG A 24 2.535 0.913 -2.354 1.00 0.00 C ATOM 305 O ARG A 24 1.667 0.055 -2.517 1.00 0.00 O ATOM 306 CB ARG A 24 2.938 0.282 0.033 1.00 0.00 C ATOM 307 CG ARG A 24 4.274 -0.442 0.059 1.00 0.00 C ATOM 308 CD ARG A 24 4.111 -1.895 0.479 1.00 0.00 C ATOM 309 NE ARG A 24 5.305 -2.409 1.145 1.00 0.00 N ATOM 310 CZ ARG A 24 6.371 -2.863 0.496 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.392 -2.867 -0.830 1.00 0.00 N ATOM 312 NH2 ARG A 24 7.419 -3.315 1.172 1.00 0.00 N ATOM 0 H ARG A 24 1.042 2.061 -0.190 1.00 0.00 H new ATOM 0 HA ARG A 24 3.869 1.912 -1.016 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.722 0.665 1.031 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.152 -0.432 -0.211 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.733 -0.397 -0.929 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.950 0.064 0.748 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.255 -1.985 1.148 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.895 -2.504 -0.399 1.00 0.00 H new ATOM 0 HE ARG A 24 5.321 -2.420 2.165 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.588 -2.521 -1.354 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.212 -3.216 -1.326 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.407 -3.314 2.192 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.237 -3.663 0.672 1.00 0.00 H new ATOM 326 N PRO A 25 3.222 1.438 -3.379 1.00 0.00 N ATOM 327 CA PRO A 25 2.998 1.035 -4.771 1.00 0.00 C ATOM 328 C PRO A 25 3.479 -0.385 -5.048 1.00 0.00 C ATOM 329 O PRO A 25 3.433 -0.856 -6.184 1.00 0.00 O ATOM 330 CB PRO A 25 3.826 2.046 -5.570 1.00 0.00 C ATOM 331 CG PRO A 25 4.891 2.491 -4.629 1.00 0.00 C ATOM 332 CD PRO A 25 4.271 2.464 -3.259 1.00 0.00 C ATOM 0 HA PRO A 25 1.939 1.031 -5.029 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.252 1.590 -6.464 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.214 2.885 -5.901 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.757 1.830 -4.679 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.240 3.493 -4.880 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.001 2.204 -2.493 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.855 3.434 -2.987 1.00 0.00 H new ATOM 340 N GLY A 26 3.941 -1.064 -4.002 1.00 0.00 N ATOM 341 CA GLY A 26 4.423 -2.424 -4.155 1.00 0.00 C ATOM 342 C GLY A 26 3.700 -3.400 -3.248 1.00 0.00 C ATOM 343 O GLY A 26 2.967 -2.995 -2.345 1.00 0.00 O ATOM 0 H GLY A 26 3.990 -0.696 -3.052 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.299 -2.736 -5.192 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.491 -2.454 -3.939 1.00 0.00 H new ATOM 347 N CYS A 27 3.903 -4.691 -3.490 1.00 0.00 N ATOM 348 CA CYS A 27 3.264 -5.729 -2.691 1.00 0.00 C ATOM 349 C CYS A 27 4.227 -6.280 -1.643 1.00 0.00 C ATOM 350 O CYS A 27 5.440 -6.104 -1.749 1.00 0.00 O ATOM 351 CB CYS A 27 2.769 -6.863 -3.591 1.00 0.00 C ATOM 352 SG CYS A 27 2.612 -8.469 -2.746 1.00 0.00 S ATOM 0 H CYS A 27 4.506 -5.043 -4.234 1.00 0.00 H new ATOM 0 HA CYS A 27 2.412 -5.284 -2.177 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.800 -6.586 -4.006 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.455 -6.972 -4.431 1.00 0.00 H new ATOM 357 N GLU A 28 3.676 -6.947 -0.634 1.00 0.00 N ATOM 358 CA GLU A 28 4.487 -7.522 0.433 1.00 0.00 C ATOM 359 C GLU A 28 4.590 -9.037 0.281 1.00 0.00 C ATOM 360 O GLU A 28 5.651 -9.623 0.496 1.00 0.00 O ATOM 361 CB GLU A 28 3.893 -7.175 1.800 1.00 0.00 C ATOM 362 CG GLU A 28 4.681 -7.743 2.968 1.00 0.00 C ATOM 363 CD GLU A 28 4.330 -9.189 3.261 1.00 0.00 C ATOM 364 OE1 GLU A 28 3.159 -9.569 3.055 1.00 0.00 O ATOM 365 OE2 GLU A 28 5.228 -9.940 3.696 1.00 0.00 O ATOM 0 H GLU A 28 2.673 -7.102 -0.533 1.00 0.00 H new ATOM 0 HA GLU A 28 5.488 -7.097 0.362 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.842 -6.091 1.900 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.870 -7.548 1.847 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.747 -7.668 2.753 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.492 -7.140 3.856 1.00 0.00 H new ATOM 372 N MET A 29 3.479 -9.666 -0.090 1.00 0.00 N ATOM 373 CA MET A 29 3.444 -11.112 -0.271 1.00 0.00 C ATOM 374 C MET A 29 4.260 -11.527 -1.491 1.00 0.00 C ATOM 375 O MET A 29 5.383 -12.015 -1.363 1.00 0.00 O ATOM 376 CB MET A 29 1.999 -11.594 -0.421 1.00 0.00 C ATOM 377 CG MET A 29 1.127 -11.284 0.784 1.00 0.00 C ATOM 378 SD MET A 29 -0.211 -12.474 0.998 1.00 0.00 S ATOM 379 CE MET A 29 -0.037 -12.870 2.736 1.00 0.00 C ATOM 0 H MET A 29 2.592 -9.197 -0.271 1.00 0.00 H new ATOM 0 HA MET A 29 3.884 -11.575 0.613 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.560 -11.132 -1.305 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.000 -12.671 -0.591 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.745 -11.273 1.682 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.705 -10.285 0.675 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.797 -13.597 3.021 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.953 -13.290 2.916 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.160 -11.964 3.330 1.00 0.00 H new ATOM 389 N CYS A 30 3.688 -11.331 -2.675 1.00 0.00 N ATOM 390 CA CYS A 30 4.361 -11.685 -3.918 1.00 0.00 C ATOM 391 C CYS A 30 5.122 -10.490 -4.485 1.00 0.00 C ATOM 392 O CYS A 30 5.488 -10.474 -5.661 1.00 0.00 O ATOM 393 CB CYS A 30 3.347 -12.192 -4.946 1.00 0.00 C ATOM 394 SG CYS A 30 2.088 -10.962 -5.416 1.00 0.00 S ATOM 0 H CYS A 30 2.759 -10.928 -2.799 1.00 0.00 H new ATOM 0 HA CYS A 30 5.076 -12.479 -3.701 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.881 -12.510 -5.841 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.847 -13.073 -4.544 1.00 0.00 H new ATOM 399 N CYS A 31 5.356 -9.491 -3.641 1.00 0.00 N ATOM 400 CA CYS A 31 6.073 -8.291 -4.056 1.00 0.00 C ATOM 401 C CYS A 31 5.779 -7.960 -5.516 1.00 0.00 C ATOM 402 O CYS A 31 6.652 -7.487 -6.244 1.00 0.00 O ATOM 403 CB CYS A 31 7.578 -8.475 -3.856 1.00 0.00 C ATOM 404 SG CYS A 31 8.517 -6.930 -3.853 1.00 0.00 S ATOM 0 H CYS A 31 5.059 -9.489 -2.665 1.00 0.00 H new ATOM 0 HA CYS A 31 5.731 -7.461 -3.437 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.748 -8.992 -2.912 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.962 -9.120 -4.646 1.00 0.00 H new ATOM 0 HG CYS A 31 9.778 -7.189 -3.676 1.00 0.00 H new ATOM 410 N ARG A 32 4.544 -8.214 -5.937 1.00 0.00 N ATOM 411 CA ARG A 32 4.136 -7.946 -7.311 1.00 0.00 C ATOM 412 C ARG A 32 3.798 -6.470 -7.499 1.00 0.00 C ATOM 413 O ARG A 32 2.852 -5.958 -6.901 1.00 0.00 O ATOM 414 CB ARG A 32 2.928 -8.808 -7.684 1.00 0.00 C ATOM 415 CG ARG A 32 2.538 -8.709 -9.149 1.00 0.00 C ATOM 416 CD ARG A 32 1.073 -9.056 -9.361 1.00 0.00 C ATOM 417 NE ARG A 32 0.653 -8.840 -10.743 1.00 0.00 N ATOM 418 CZ ARG A 32 1.045 -9.603 -11.757 1.00 0.00 C ATOM 419 NH1 ARG A 32 1.861 -10.626 -11.546 1.00 0.00 N ATOM 420 NH2 ARG A 32 0.619 -9.343 -12.987 1.00 0.00 N ATOM 0 H ARG A 32 3.809 -8.605 -5.347 1.00 0.00 H new ATOM 0 HA ARG A 32 4.970 -8.197 -7.967 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.147 -9.849 -7.445 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.078 -8.512 -7.070 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.729 -7.698 -9.510 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.161 -9.381 -9.739 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.905 -10.098 -9.090 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.457 -8.450 -8.696 1.00 0.00 H new ATOM 0 HE ARG A 32 0.025 -8.061 -10.940 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.190 -10.830 -10.602 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.160 -11.210 -12.327 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.010 -8.557 -13.154 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.920 -9.929 -13.766 1.00 0.00 H new ATOM 434 N ALA A 33 4.578 -5.792 -8.335 1.00 0.00 N ATOM 435 CA ALA A 33 4.361 -4.376 -8.604 1.00 0.00 C ATOM 436 C ALA A 33 2.872 -4.046 -8.641 1.00 0.00 C ATOM 437 O ALA A 33 2.053 -4.875 -9.038 1.00 0.00 O ATOM 438 CB ALA A 33 5.024 -3.979 -9.914 1.00 0.00 C ATOM 0 H ALA A 33 5.366 -6.201 -8.838 1.00 0.00 H new ATOM 0 HA ALA A 33 4.813 -3.805 -7.793 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.853 -2.919 -10.102 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.096 -4.169 -9.852 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.599 -4.565 -10.729 1.00 0.00 H new ATOM 444 N ARG A 34 2.529 -2.831 -8.224 1.00 0.00 N ATOM 445 CA ARG A 34 1.139 -2.393 -8.209 1.00 0.00 C ATOM 446 C ARG A 34 0.644 -2.103 -9.623 1.00 0.00 C ATOM 447 O ARG A 34 1.373 -1.582 -10.467 1.00 0.00 O ATOM 448 CB ARG A 34 0.985 -1.146 -7.337 1.00 0.00 C ATOM 449 CG ARG A 34 -0.398 -0.520 -7.408 1.00 0.00 C ATOM 450 CD ARG A 34 -0.355 0.965 -7.085 1.00 0.00 C ATOM 451 NE ARG A 34 0.263 1.741 -8.157 1.00 0.00 N ATOM 452 CZ ARG A 34 0.793 2.946 -7.981 1.00 0.00 C ATOM 453 NH1 ARG A 34 0.781 3.510 -6.781 1.00 0.00 N ATOM 454 NH2 ARG A 34 1.337 3.589 -9.006 1.00 0.00 N ATOM 0 H ARG A 34 3.195 -2.133 -7.892 1.00 0.00 H new ATOM 0 HA ARG A 34 0.535 -3.198 -7.790 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.203 -1.408 -6.302 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.725 -0.406 -7.642 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.813 -0.665 -8.405 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.064 -1.026 -6.709 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.368 1.328 -6.913 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.200 1.119 -6.160 1.00 0.00 H new ATOM 0 HE ARG A 34 0.289 1.335 -9.092 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.364 3.018 -5.991 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.189 4.436 -6.648 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.348 3.158 -9.930 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.744 4.514 -8.870 1.00 0.00 H new ATOM 468 N PRO A 35 -0.624 -2.448 -9.889 1.00 0.00 N ATOM 469 CA PRO A 35 -1.245 -2.233 -11.199 1.00 0.00 C ATOM 470 C PRO A 35 -1.481 -0.756 -11.494 1.00 0.00 C ATOM 471 O PRO A 35 -2.216 -0.080 -10.775 1.00 0.00 O ATOM 472 CB PRO A 35 -2.578 -2.976 -11.086 1.00 0.00 C ATOM 473 CG PRO A 35 -2.881 -2.992 -9.628 1.00 0.00 C ATOM 474 CD PRO A 35 -1.551 -3.073 -8.930 1.00 0.00 C ATOM 0 HA PRO A 35 -0.612 -2.587 -12.013 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.363 -2.469 -11.648 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.503 -3.987 -11.486 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.423 -2.094 -9.332 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.510 -3.844 -9.369 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.564 -2.542 -7.978 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.272 -4.105 -8.715 1.00 0.00 H new ATOM 482 N GLU A 36 -0.854 -0.261 -12.557 1.00 0.00 N ATOM 483 CA GLU A 36 -0.997 1.137 -12.946 1.00 0.00 C ATOM 484 C GLU A 36 -2.461 1.566 -12.905 1.00 0.00 C ATOM 485 O GLU A 36 -2.789 2.644 -12.412 1.00 0.00 O ATOM 486 CB GLU A 36 -0.428 1.360 -14.348 1.00 0.00 C ATOM 487 CG GLU A 36 1.056 1.053 -14.458 1.00 0.00 C ATOM 488 CD GLU A 36 1.923 2.135 -13.843 1.00 0.00 C ATOM 489 OE1 GLU A 36 1.854 3.290 -14.313 1.00 0.00 O ATOM 490 OE2 GLU A 36 2.671 1.826 -12.892 1.00 0.00 O ATOM 0 H GLU A 36 -0.242 -0.807 -13.164 1.00 0.00 H new ATOM 0 HA GLU A 36 -0.438 1.745 -12.234 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.973 0.736 -15.056 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.599 2.396 -14.640 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.264 0.103 -13.966 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.322 0.933 -15.508 1.00 0.00 H new ATOM 497 N ALA A 37 -3.336 0.713 -13.428 1.00 0.00 N ATOM 498 CA ALA A 37 -4.765 1.002 -13.450 1.00 0.00 C ATOM 499 C ALA A 37 -5.189 1.772 -12.204 1.00 0.00 C ATOM 500 O ALA A 37 -5.662 2.905 -12.294 1.00 0.00 O ATOM 501 CB ALA A 37 -5.562 -0.288 -13.572 1.00 0.00 C ATOM 0 H ALA A 37 -3.080 -0.183 -13.842 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.971 1.627 -14.319 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -6.627 -0.057 -13.587 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.288 -0.799 -14.495 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.343 -0.933 -12.721 1.00 0.00 H new ATOM 507 N TYR A 38 -5.016 1.151 -11.043 1.00 0.00 N ATOM 508 CA TYR A 38 -5.384 1.777 -9.779 1.00 0.00 C ATOM 509 C TYR A 38 -4.682 3.121 -9.612 1.00 0.00 C ATOM 510 O TYR A 38 -3.534 3.288 -10.023 1.00 0.00 O ATOM 511 CB TYR A 38 -5.033 0.857 -8.608 1.00 0.00 C ATOM 512 CG TYR A 38 -4.951 1.573 -7.279 1.00 0.00 C ATOM 513 CD1 TYR A 38 -3.845 2.348 -6.952 1.00 0.00 C ATOM 514 CD2 TYR A 38 -5.979 1.474 -6.350 1.00 0.00 C ATOM 515 CE1 TYR A 38 -3.766 3.003 -5.738 1.00 0.00 C ATOM 516 CE2 TYR A 38 -5.909 2.127 -5.135 1.00 0.00 C ATOM 517 CZ TYR A 38 -4.800 2.890 -4.833 1.00 0.00 C ATOM 518 OH TYR A 38 -4.726 3.540 -3.623 1.00 0.00 O ATOM 0 H TYR A 38 -4.623 0.214 -10.951 1.00 0.00 H new ATOM 0 HA TYR A 38 -6.460 1.948 -9.788 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -5.781 0.067 -8.540 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.077 0.374 -8.810 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -3.033 2.440 -7.659 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -6.848 0.876 -6.582 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -2.899 3.601 -5.499 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.718 2.041 -4.425 1.00 0.00 H new ATOM 0 HH TYR A 38 -5.537 3.357 -3.103 1.00 0.00 H new ATOM 528 N GLN A 39 -5.381 4.076 -9.007 1.00 0.00 N ATOM 529 CA GLN A 39 -4.826 5.405 -8.785 1.00 0.00 C ATOM 530 C GLN A 39 -4.623 5.670 -7.297 1.00 0.00 C ATOM 531 O GLN A 39 -5.259 5.040 -6.452 1.00 0.00 O ATOM 532 CB GLN A 39 -5.745 6.471 -9.384 1.00 0.00 C ATOM 533 CG GLN A 39 -5.467 6.761 -10.850 1.00 0.00 C ATOM 534 CD GLN A 39 -4.215 7.592 -11.054 1.00 0.00 C ATOM 535 OE1 GLN A 39 -3.099 7.116 -10.843 1.00 0.00 O ATOM 536 NE2 GLN A 39 -4.394 8.841 -11.466 1.00 0.00 N ATOM 0 H GLN A 39 -6.333 3.954 -8.662 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.855 5.452 -9.279 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.780 6.148 -9.276 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.638 7.393 -8.813 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.365 5.819 -11.390 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -6.320 7.285 -11.281 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -5.337 9.194 -11.629 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.589 9.448 -11.620 1.00 0.00 H new ATOM 545 N VAL A 40 -3.732 6.605 -6.983 1.00 0.00 N ATOM 546 CA VAL A 40 -3.445 6.954 -5.597 1.00 0.00 C ATOM 547 C VAL A 40 -4.293 8.135 -5.141 1.00 0.00 C ATOM 548 O VAL A 40 -4.306 9.198 -5.761 1.00 0.00 O ATOM 549 CB VAL A 40 -1.957 7.298 -5.401 1.00 0.00 C ATOM 550 CG1 VAL A 40 -1.691 7.719 -3.963 1.00 0.00 C ATOM 551 CG2 VAL A 40 -1.081 6.116 -5.789 1.00 0.00 C ATOM 0 H VAL A 40 -3.196 7.135 -7.671 1.00 0.00 H new ATOM 0 HA VAL A 40 -3.690 6.080 -4.993 1.00 0.00 H new ATOM 0 HB VAL A 40 -1.707 8.136 -6.052 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -0.634 7.958 -3.843 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.291 8.597 -3.724 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.957 6.904 -3.290 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.033 6.377 -5.644 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.331 5.258 -5.165 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -1.251 5.865 -6.836 1.00 0.00 H new ATOM 561 N PRO A 41 -5.020 7.948 -4.028 1.00 0.00 N ATOM 562 CA PRO A 41 -5.884 8.988 -3.463 1.00 0.00 C ATOM 563 C PRO A 41 -5.087 10.143 -2.866 1.00 0.00 C ATOM 564 O PRO A 41 -4.606 10.059 -1.736 1.00 0.00 O ATOM 565 CB PRO A 41 -6.658 8.250 -2.368 1.00 0.00 C ATOM 566 CG PRO A 41 -5.777 7.112 -1.983 1.00 0.00 C ATOM 567 CD PRO A 41 -5.052 6.706 -3.237 1.00 0.00 C ATOM 0 HA PRO A 41 -6.521 9.444 -4.221 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -6.858 8.901 -1.517 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -7.623 7.898 -2.734 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.074 7.409 -1.205 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -6.362 6.283 -1.585 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.048 6.341 -3.021 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.575 5.907 -3.763 1.00 0.00 H new ATOM 575 N ALA A 42 -4.951 11.220 -3.631 1.00 0.00 N ATOM 576 CA ALA A 42 -4.214 12.393 -3.176 1.00 0.00 C ATOM 577 C ALA A 42 -4.623 12.782 -1.760 1.00 0.00 C ATOM 578 O ALA A 42 -5.635 12.309 -1.243 1.00 0.00 O ATOM 579 CB ALA A 42 -4.434 13.558 -4.130 1.00 0.00 C ATOM 0 H ALA A 42 -5.342 11.305 -4.569 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.153 12.143 -3.164 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.878 14.427 -3.778 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.086 13.284 -5.126 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.496 13.799 -4.171 1.00 0.00 H new ATOM 585 N SER A 43 -3.828 13.646 -1.136 1.00 0.00 N ATOM 586 CA SER A 43 -4.105 14.095 0.224 1.00 0.00 C ATOM 587 C SER A 43 -4.169 12.912 1.184 1.00 0.00 C ATOM 588 O SER A 43 -5.073 12.820 2.014 1.00 0.00 O ATOM 589 CB SER A 43 -5.421 14.874 0.268 1.00 0.00 C ATOM 590 OG SER A 43 -5.336 16.063 -0.498 1.00 0.00 O ATOM 0 H SER A 43 -2.987 14.049 -1.550 1.00 0.00 H new ATOM 0 HA SER A 43 -3.292 14.751 0.537 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.230 14.250 -0.112 1.00 0.00 H new ATOM 0 HB3 SER A 43 -5.667 15.120 1.301 1.00 0.00 H new ATOM 0 HG SER A 43 -6.190 16.542 -0.455 1.00 0.00 H new ATOM 596 N TYR A 44 -3.202 12.009 1.065 1.00 0.00 N ATOM 597 CA TYR A 44 -3.148 10.829 1.921 1.00 0.00 C ATOM 598 C TYR A 44 -1.790 10.715 2.606 1.00 0.00 C ATOM 599 O TYR A 44 -0.814 10.270 2.002 1.00 0.00 O ATOM 600 CB TYR A 44 -3.428 9.567 1.103 1.00 0.00 C ATOM 601 CG TYR A 44 -3.760 8.359 1.949 1.00 0.00 C ATOM 602 CD1 TYR A 44 -5.054 8.139 2.404 1.00 0.00 C ATOM 603 CD2 TYR A 44 -2.779 7.436 2.292 1.00 0.00 C ATOM 604 CE1 TYR A 44 -5.362 7.037 3.177 1.00 0.00 C ATOM 605 CE2 TYR A 44 -3.078 6.330 3.064 1.00 0.00 C ATOM 606 CZ TYR A 44 -4.370 6.135 3.505 1.00 0.00 C ATOM 607 OH TYR A 44 -4.673 5.035 4.274 1.00 0.00 O ATOM 0 H TYR A 44 -2.445 12.071 0.384 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.914 10.933 2.689 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.256 9.762 0.422 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.556 9.341 0.489 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.833 8.842 2.149 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.766 7.586 1.949 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -6.373 6.882 3.523 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.304 5.622 3.321 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.620 4.226 3.723 1.00 0.00 H new ATOM 617 N GLN A 45 -1.737 11.119 3.871 1.00 0.00 N ATOM 618 CA GLN A 45 -0.499 11.062 4.640 1.00 0.00 C ATOM 619 C GLN A 45 -0.786 10.810 6.116 1.00 0.00 C ATOM 620 O GLN A 45 -1.816 11.218 6.652 1.00 0.00 O ATOM 621 CB GLN A 45 0.288 12.363 4.476 1.00 0.00 C ATOM 622 CG GLN A 45 1.130 12.409 3.211 1.00 0.00 C ATOM 623 CD GLN A 45 2.424 11.630 3.342 1.00 0.00 C ATOM 624 OE1 GLN A 45 2.574 10.552 2.766 1.00 0.00 O ATOM 625 NE2 GLN A 45 3.367 12.173 4.103 1.00 0.00 N ATOM 0 H GLN A 45 -2.536 11.489 4.385 1.00 0.00 H new ATOM 0 HA GLN A 45 0.098 10.234 4.259 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.409 13.201 4.469 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.938 12.496 5.341 1.00 0.00 H new ATOM 0 HG2 GLN A 45 0.551 12.007 2.379 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.358 13.447 2.969 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.199 13.069 4.562 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.259 11.695 4.229 1.00 0.00 H new ATOM 634 N PRO A 46 0.146 10.120 6.791 1.00 0.00 N ATOM 635 CA PRO A 46 0.016 9.799 8.215 1.00 0.00 C ATOM 636 C PRO A 46 0.145 11.032 9.103 1.00 0.00 C ATOM 637 O PRO A 46 0.037 12.163 8.629 1.00 0.00 O ATOM 638 CB PRO A 46 1.177 8.834 8.469 1.00 0.00 C ATOM 639 CG PRO A 46 2.184 9.170 7.424 1.00 0.00 C ATOM 640 CD PRO A 46 1.399 9.603 6.216 1.00 0.00 C ATOM 0 HA PRO A 46 -0.963 9.382 8.450 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.587 8.963 9.470 1.00 0.00 H new ATOM 0 HB3 PRO A 46 0.854 7.796 8.388 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.848 9.965 7.763 1.00 0.00 H new ATOM 0 HG3 PRO A 46 2.810 8.308 7.194 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.926 10.369 5.647 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.216 8.771 5.536 1.00 0.00 H new ATOM 648 N SER A 47 0.377 10.806 10.392 1.00 0.00 N ATOM 649 CA SER A 47 0.517 11.900 11.346 1.00 0.00 C ATOM 650 C SER A 47 1.753 12.738 11.034 1.00 0.00 C ATOM 651 O SER A 47 1.823 13.916 11.382 1.00 0.00 O ATOM 652 CB SER A 47 0.605 11.353 12.772 1.00 0.00 C ATOM 653 OG SER A 47 -0.474 10.477 13.049 1.00 0.00 O ATOM 0 H SER A 47 0.472 9.876 10.800 1.00 0.00 H new ATOM 0 HA SER A 47 -0.363 12.537 11.262 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.549 10.825 12.905 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.599 12.179 13.483 1.00 0.00 H new ATOM 0 HG SER A 47 -0.394 10.139 13.966 1.00 0.00 H new ATOM 659 N GLY A 48 2.728 12.120 10.374 1.00 0.00 N ATOM 660 CA GLY A 48 3.949 12.823 10.025 1.00 0.00 C ATOM 661 C GLY A 48 4.207 12.831 8.531 1.00 0.00 C ATOM 662 O GLY A 48 3.943 11.855 7.829 1.00 0.00 O ATOM 0 H GLY A 48 2.694 11.145 10.075 1.00 0.00 H new ATOM 0 HA2 GLY A 48 3.889 13.850 10.386 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.792 12.355 10.534 1.00 0.00 H new ATOM 666 N PRO A 49 4.734 13.955 8.024 1.00 0.00 N ATOM 667 CA PRO A 49 5.038 14.114 6.599 1.00 0.00 C ATOM 668 C PRO A 49 6.212 13.248 6.156 1.00 0.00 C ATOM 669 O PRO A 49 6.630 13.295 4.999 1.00 0.00 O ATOM 670 CB PRO A 49 5.392 15.598 6.474 1.00 0.00 C ATOM 671 CG PRO A 49 5.866 15.989 7.831 1.00 0.00 C ATOM 672 CD PRO A 49 5.074 15.158 8.802 1.00 0.00 C ATOM 0 HA PRO A 49 4.204 13.806 5.969 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.165 15.759 5.723 1.00 0.00 H new ATOM 0 HB3 PRO A 49 4.526 16.188 6.172 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.935 15.803 7.940 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.708 17.053 8.008 1.00 0.00 H new ATOM 0 HD2 PRO A 49 5.658 14.911 9.689 1.00 0.00 H new ATOM 0 HD3 PRO A 49 4.181 15.681 9.144 1.00 0.00 H new ATOM 680 N SER A 50 6.741 12.456 7.085 1.00 0.00 N ATOM 681 CA SER A 50 7.870 11.581 6.791 1.00 0.00 C ATOM 682 C SER A 50 7.787 11.049 5.363 1.00 0.00 C ATOM 683 O SER A 50 6.911 10.250 5.037 1.00 0.00 O ATOM 684 CB SER A 50 7.909 10.415 7.780 1.00 0.00 C ATOM 685 OG SER A 50 9.156 9.744 7.728 1.00 0.00 O ATOM 0 H SER A 50 6.406 12.403 8.047 1.00 0.00 H new ATOM 0 HA SER A 50 8.786 12.164 6.891 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.733 10.785 8.790 1.00 0.00 H new ATOM 0 HB3 SER A 50 7.106 9.714 7.553 1.00 0.00 H new ATOM 0 HG SER A 50 9.156 9.004 8.371 1.00 0.00 H new ATOM 691 N SER A 51 8.708 11.500 4.517 1.00 0.00 N ATOM 692 CA SER A 51 8.739 11.073 3.123 1.00 0.00 C ATOM 693 C SER A 51 9.433 9.721 2.984 1.00 0.00 C ATOM 694 O SER A 51 8.904 8.800 2.363 1.00 0.00 O ATOM 695 CB SER A 51 9.454 12.117 2.263 1.00 0.00 C ATOM 696 OG SER A 51 9.584 11.672 0.924 1.00 0.00 O ATOM 0 H SER A 51 9.442 12.161 4.772 1.00 0.00 H new ATOM 0 HA SER A 51 7.710 10.971 2.777 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.898 13.054 2.286 1.00 0.00 H new ATOM 0 HB3 SER A 51 10.441 12.322 2.679 1.00 0.00 H new ATOM 0 HG SER A 51 10.043 12.357 0.395 1.00 0.00 H new ATOM 702 N GLY A 52 10.622 9.611 3.567 1.00 0.00 N ATOM 703 CA GLY A 52 11.370 8.369 3.498 1.00 0.00 C ATOM 704 C GLY A 52 12.869 8.592 3.551 1.00 0.00 C ATOM 705 O GLY A 52 13.404 8.811 4.636 1.00 0.00 O ATOM 0 H GLY A 52 11.081 10.360 4.086 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.072 7.723 4.324 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.116 7.846 2.576 1.00 0.00 H new TER 709 GLY A 52 HETATM 710 ZN ZN A 401 1.100 -9.620 -3.946 1.00 0.00 ZN