USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 447 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 LEU N :NH3+ -133:sc= 0.066 (180deg=0) USER MOD Single : A 4 HIS : no HE2:sc= -2.23 K(o=-2.2,f=-8.8!) USER MOD Single : A 5 ASN :FLIP amide:sc= -0.851 F(o=-1.5,f=-0.85) USER MOD Single : A 6 GLN : amide:sc= -5.07 K(o=-5.1,f=-11!) USER MOD Single : A 7 GLN : amide:sc= -0.483 X(o=-0.48,f=-0.36) USER MOD Single : A 8 SER OG : rot 31:sc= 0.57 USER MOD Single : A 9 SER OG : rot 180:sc= -0.709 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.508 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0716 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00154 USER MOD Single : A 22 ASN : amide:sc= -0.0288 K(o=-0.029,f=-1.3) USER MOD Single : A 24 TYR OH : rot -171:sc= -0.821 USER MOD Single : A 25 LYS NZ :NH3+ -161:sc= 0.00276 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -130:sc= 0.812 (180deg=-0.0269) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 HIS :FLIP no HD1:sc= -2.74 F(o=-3.7!,f=-2.7) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= 0.193 K(o=0.19,f=-0.43) USER MOD Single : A 52 ASN :FLIP amide:sc= -0.791 F(o=-2.3,f=-0.79) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.504 K(o=-0.5,f=-8.9!) USER MOD Single : A 61 ASN : amide:sc= -0.876 K(o=-0.88,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.351 15.315 0.402 1.00 0.00 N ATOM 2 CA LEU A 1 3.925 14.302 -0.599 1.00 0.00 C ATOM 3 C LEU A 1 2.427 14.034 -0.502 1.00 0.00 C ATOM 4 O LEU A 1 1.743 14.579 0.364 1.00 0.00 O ATOM 5 CB LEU A 1 4.716 13.013 -0.348 1.00 0.00 C ATOM 6 CG LEU A 1 4.888 12.073 -1.553 1.00 0.00 C ATOM 7 CD1 LEU A 1 3.810 10.998 -1.560 1.00 0.00 C ATOM 8 CD2 LEU A 1 4.900 12.842 -2.872 1.00 0.00 C ATOM 0 H1 LEU A 1 4.956 16.025 -0.058 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.512 15.782 0.802 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.883 14.848 1.164 1.00 0.00 H new ATOM 0 HA LEU A 1 4.125 14.676 -1.603 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.706 13.285 0.018 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.223 12.459 0.450 1.00 0.00 H new ATOM 0 HG LEU A 1 5.857 11.585 -1.452 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.952 10.345 -2.421 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.876 10.410 -0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.828 11.468 -1.619 1.00 0.00 H new ATOM 0 HD21 LEU A 1 5.023 12.143 -3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.959 13.380 -2.988 1.00 0.00 H new ATOM 0 HD23 LEU A 1 5.726 13.553 -2.871 1.00 0.00 H new ATOM 22 N GLU A 2 1.924 13.190 -1.395 1.00 0.00 N ATOM 23 CA GLU A 2 0.506 12.848 -1.412 1.00 0.00 C ATOM 24 C GLU A 2 0.298 11.416 -1.893 1.00 0.00 C ATOM 25 O GLU A 2 0.133 11.169 -3.088 1.00 0.00 O ATOM 26 CB GLU A 2 -0.263 13.819 -2.310 1.00 0.00 C ATOM 27 CG GLU A 2 -1.594 14.264 -1.726 1.00 0.00 C ATOM 28 CD GLU A 2 -2.635 14.542 -2.792 1.00 0.00 C ATOM 29 OE1 GLU A 2 -2.669 13.801 -3.797 1.00 0.00 O ATOM 30 OE2 GLU A 2 -3.417 15.501 -2.623 1.00 0.00 O ATOM 0 H GLU A 2 2.477 12.729 -2.118 1.00 0.00 H new ATOM 0 HA GLU A 2 0.125 12.928 -0.394 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.355 14.698 -2.494 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.440 13.345 -3.276 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -1.967 13.493 -1.052 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.442 15.163 -1.129 1.00 0.00 H new ATOM 37 N CYS A 3 0.310 10.474 -0.955 1.00 0.00 N ATOM 38 CA CYS A 3 0.124 9.066 -1.283 1.00 0.00 C ATOM 39 C CYS A 3 -1.233 8.567 -0.795 1.00 0.00 C ATOM 40 O CYS A 3 -2.027 9.334 -0.249 1.00 0.00 O ATOM 41 CB CYS A 3 1.243 8.228 -0.663 1.00 0.00 C ATOM 42 SG CYS A 3 2.655 7.937 -1.777 1.00 0.00 S ATOM 0 H CYS A 3 0.447 10.661 0.038 1.00 0.00 H new ATOM 0 HA CYS A 3 0.158 8.962 -2.368 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.601 8.727 0.237 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.834 7.266 -0.353 1.00 0.00 H new ATOM 47 N HIS A 4 -1.491 7.279 -0.996 1.00 0.00 N ATOM 48 CA HIS A 4 -2.751 6.678 -0.578 1.00 0.00 C ATOM 49 C HIS A 4 -2.579 5.910 0.730 1.00 0.00 C ATOM 50 O HIS A 4 -1.496 5.895 1.313 1.00 0.00 O ATOM 51 CB HIS A 4 -3.278 5.742 -1.667 1.00 0.00 C ATOM 52 CG HIS A 4 -3.774 6.461 -2.883 1.00 0.00 C ATOM 53 ND1 HIS A 4 -4.852 7.320 -2.862 1.00 0.00 N ATOM 54 CD2 HIS A 4 -3.333 6.446 -4.164 1.00 0.00 C ATOM 55 CE1 HIS A 4 -5.054 7.801 -4.076 1.00 0.00 C ATOM 56 NE2 HIS A 4 -4.145 7.287 -4.885 1.00 0.00 N ATOM 0 H HIS A 4 -0.844 6.632 -1.446 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.472 7.479 -0.416 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.484 5.054 -1.959 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.087 5.138 -1.256 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.407 7.549 -2.038 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.498 5.878 -4.547 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.830 8.496 -4.359 1.00 0.00 H new ATOM 65 N ASN A 5 -3.655 5.273 1.184 1.00 0.00 N ATOM 66 CA ASN A 5 -3.619 4.505 2.424 1.00 0.00 C ATOM 67 C ASN A 5 -4.933 3.758 2.643 1.00 0.00 C ATOM 68 O ASN A 5 -5.523 3.824 3.722 1.00 0.00 O ATOM 69 CB ASN A 5 -3.337 5.428 3.610 1.00 0.00 C ATOM 70 CG ASN A 5 -4.418 6.473 3.799 1.00 0.00 C ATOM 71 OD1 ASN A 5 -4.328 7.562 3.045 1.00 0.00 O flip ATOM 72 ND2 ASN A 5 -5.327 6.302 4.613 1.00 0.00 N flip ATOM 0 H ASN A 5 -4.560 5.274 0.713 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.817 3.771 2.345 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.249 4.832 4.518 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.378 5.924 3.461 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -5.357 5.449 5.172 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -6.049 7.013 4.728 1.00 0.00 H new ATOM 79 N GLN A 6 -5.387 3.047 1.616 1.00 0.00 N ATOM 80 CA GLN A 6 -6.633 2.291 1.703 1.00 0.00 C ATOM 81 C GLN A 6 -6.509 0.942 1.001 1.00 0.00 C ATOM 82 O GLN A 6 -5.605 0.730 0.193 1.00 0.00 O ATOM 83 CB GLN A 6 -7.781 3.090 1.088 1.00 0.00 C ATOM 84 CG GLN A 6 -7.590 3.387 -0.391 1.00 0.00 C ATOM 85 CD GLN A 6 -7.980 2.222 -1.278 1.00 0.00 C ATOM 86 OE1 GLN A 6 -8.603 1.264 -0.826 1.00 0.00 O ATOM 87 NE2 GLN A 6 -7.612 2.302 -2.552 1.00 0.00 N ATOM 0 H GLN A 6 -4.913 2.978 0.716 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.843 2.112 2.758 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.711 2.537 1.222 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -7.889 4.031 1.628 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -8.185 4.259 -0.662 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.547 3.644 -0.574 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.096 3.117 -2.883 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.846 1.549 -3.199 1.00 0.00 H new ATOM 96 N GLN A 7 -7.431 0.037 1.312 1.00 0.00 N ATOM 97 CA GLN A 7 -7.436 -1.290 0.712 1.00 0.00 C ATOM 98 C GLN A 7 -8.565 -1.411 -0.308 1.00 0.00 C ATOM 99 O GLN A 7 -9.654 -0.875 -0.108 1.00 0.00 O ATOM 100 CB GLN A 7 -7.590 -2.367 1.790 1.00 0.00 C ATOM 101 CG GLN A 7 -8.427 -1.935 2.984 1.00 0.00 C ATOM 102 CD GLN A 7 -7.604 -1.248 4.056 1.00 0.00 C ATOM 103 OE1 GLN A 7 -6.672 -1.832 4.608 1.00 0.00 O ATOM 104 NE2 GLN A 7 -7.947 -0.001 4.357 1.00 0.00 N ATOM 0 H GLN A 7 -8.186 0.200 1.978 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.484 -1.436 0.203 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -8.044 -3.251 1.343 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.600 -2.659 2.140 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.213 -1.260 2.646 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -8.919 -2.808 3.413 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.727 0.444 3.874 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.430 0.512 5.072 1.00 0.00 H new ATOM 113 N SER A 8 -8.297 -2.116 -1.402 1.00 0.00 N ATOM 114 CA SER A 8 -9.293 -2.301 -2.454 1.00 0.00 C ATOM 115 C SER A 8 -10.589 -2.874 -1.891 1.00 0.00 C ATOM 116 O SER A 8 -10.616 -3.993 -1.379 1.00 0.00 O ATOM 117 CB SER A 8 -8.751 -3.222 -3.547 1.00 0.00 C ATOM 118 OG SER A 8 -8.420 -4.496 -3.023 1.00 0.00 O ATOM 0 H SER A 8 -7.401 -2.568 -1.584 1.00 0.00 H new ATOM 0 HA SER A 8 -9.507 -1.323 -2.884 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.495 -3.332 -4.336 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.868 -2.772 -4.002 1.00 0.00 H new ATOM 0 HG SER A 8 -9.018 -4.708 -2.276 1.00 0.00 H new ATOM 124 N SER A 9 -11.662 -2.094 -1.991 1.00 0.00 N ATOM 125 CA SER A 9 -12.972 -2.511 -1.496 1.00 0.00 C ATOM 126 C SER A 9 -13.940 -1.332 -1.469 1.00 0.00 C ATOM 127 O SER A 9 -14.785 -1.188 -2.353 1.00 0.00 O ATOM 128 CB SER A 9 -12.855 -3.119 -0.095 1.00 0.00 C ATOM 129 OG SER A 9 -11.739 -2.590 0.599 1.00 0.00 O ATOM 0 H SER A 9 -11.650 -1.165 -2.412 1.00 0.00 H new ATOM 0 HA SER A 9 -13.360 -3.269 -2.176 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.766 -2.919 0.469 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.759 -4.202 -0.172 1.00 0.00 H new ATOM 0 HG SER A 9 -11.687 -2.993 1.491 1.00 0.00 H new ATOM 135 N GLN A 10 -13.814 -0.492 -0.445 1.00 0.00 N ATOM 136 CA GLN A 10 -14.678 0.672 -0.297 1.00 0.00 C ATOM 137 C GLN A 10 -14.133 1.864 -1.078 1.00 0.00 C ATOM 138 O GLN A 10 -13.122 1.756 -1.773 1.00 0.00 O ATOM 139 CB GLN A 10 -14.816 1.033 1.180 1.00 0.00 C ATOM 140 CG GLN A 10 -15.898 0.245 1.890 1.00 0.00 C ATOM 141 CD GLN A 10 -17.100 1.094 2.254 1.00 0.00 C ATOM 142 OE1 GLN A 10 -17.185 1.627 3.360 1.00 0.00 O ATOM 143 NE2 GLN A 10 -18.038 1.224 1.322 1.00 0.00 N ATOM 0 H GLN A 10 -13.120 -0.597 0.295 1.00 0.00 H new ATOM 0 HA GLN A 10 -15.659 0.422 -0.701 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -13.863 0.860 1.680 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -15.034 2.097 1.268 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -16.220 -0.578 1.252 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -15.484 -0.198 2.796 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -17.926 0.764 0.418 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -18.870 1.784 1.510 1.00 0.00 H new ATOM 152 N ALA A 11 -14.812 3.002 -0.959 1.00 0.00 N ATOM 153 CA ALA A 11 -14.402 4.217 -1.652 1.00 0.00 C ATOM 154 C ALA A 11 -13.005 4.659 -1.215 1.00 0.00 C ATOM 155 O ALA A 11 -12.812 5.087 -0.077 1.00 0.00 O ATOM 156 CB ALA A 11 -15.409 5.328 -1.402 1.00 0.00 C ATOM 0 H ALA A 11 -15.650 3.107 -0.387 1.00 0.00 H new ATOM 0 HA ALA A 11 -14.367 4.002 -2.720 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -15.092 6.231 -1.925 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -16.388 5.021 -1.769 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -15.470 5.530 -0.333 1.00 0.00 H new ATOM 162 N PRO A 12 -12.008 4.559 -2.116 1.00 0.00 N ATOM 163 CA PRO A 12 -10.623 4.949 -1.819 1.00 0.00 C ATOM 164 C PRO A 12 -10.522 6.292 -1.101 1.00 0.00 C ATOM 165 O PRO A 12 -11.516 7.002 -0.945 1.00 0.00 O ATOM 166 CB PRO A 12 -9.997 5.035 -3.206 1.00 0.00 C ATOM 167 CG PRO A 12 -10.718 3.989 -3.974 1.00 0.00 C ATOM 168 CD PRO A 12 -12.143 4.054 -3.497 1.00 0.00 C ATOM 0 HA PRO A 12 -10.134 4.245 -1.146 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.132 6.022 -3.647 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.924 4.844 -3.175 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.654 4.174 -5.046 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.288 3.003 -3.795 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.745 4.721 -4.114 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.623 3.076 -3.524 1.00 0.00 H new ATOM 176 N THR A 13 -9.312 6.636 -0.671 1.00 0.00 N ATOM 177 CA THR A 13 -9.072 7.893 0.027 1.00 0.00 C ATOM 178 C THR A 13 -7.606 8.300 -0.090 1.00 0.00 C ATOM 179 O THR A 13 -6.844 7.693 -0.843 1.00 0.00 O ATOM 180 CB THR A 13 -9.463 7.765 1.501 1.00 0.00 C ATOM 181 OG1 THR A 13 -8.605 6.858 2.170 1.00 0.00 O ATOM 182 CG2 THR A 13 -10.885 7.285 1.703 1.00 0.00 C ATOM 0 H THR A 13 -8.480 6.059 -0.795 1.00 0.00 H new ATOM 0 HA THR A 13 -9.686 8.665 -0.436 1.00 0.00 H new ATOM 0 HB THR A 13 -9.373 8.770 1.912 1.00 0.00 H new ATOM 0 HG1 THR A 13 -8.870 6.791 3.111 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.098 7.216 2.770 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.576 7.989 1.240 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.006 6.303 1.245 1.00 0.00 H new ATOM 190 N THR A 14 -7.216 9.328 0.655 1.00 0.00 N ATOM 191 CA THR A 14 -5.840 9.809 0.629 1.00 0.00 C ATOM 192 C THR A 14 -5.458 10.455 1.955 1.00 0.00 C ATOM 193 O THR A 14 -6.314 10.730 2.796 1.00 0.00 O ATOM 194 CB THR A 14 -5.643 10.808 -0.513 1.00 0.00 C ATOM 195 OG1 THR A 14 -4.460 11.564 -0.320 1.00 0.00 O ATOM 196 CG2 THR A 14 -6.791 11.784 -0.662 1.00 0.00 C ATOM 0 H THR A 14 -7.832 9.844 1.283 1.00 0.00 H new ATOM 0 HA THR A 14 -5.190 8.949 0.466 1.00 0.00 H new ATOM 0 HB THR A 14 -5.583 10.202 -1.417 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.351 12.196 -1.061 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.586 12.463 -1.490 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.711 11.235 -0.862 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.903 12.357 0.258 1.00 0.00 H new ATOM 204 N LYS A 15 -4.164 10.694 2.132 1.00 0.00 N ATOM 205 CA LYS A 15 -3.657 11.309 3.353 1.00 0.00 C ATOM 206 C LYS A 15 -2.275 11.912 3.121 1.00 0.00 C ATOM 207 O LYS A 15 -1.567 11.525 2.192 1.00 0.00 O ATOM 208 CB LYS A 15 -3.596 10.280 4.483 1.00 0.00 C ATOM 209 CG LYS A 15 -3.492 10.898 5.868 1.00 0.00 C ATOM 210 CD LYS A 15 -4.742 11.688 6.224 1.00 0.00 C ATOM 211 CE LYS A 15 -4.396 13.045 6.818 1.00 0.00 C ATOM 212 NZ LYS A 15 -4.366 13.007 8.306 1.00 0.00 N ATOM 0 H LYS A 15 -3.445 10.471 1.444 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.341 12.108 3.639 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.487 9.654 4.440 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.739 9.626 4.321 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.335 10.112 6.607 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.622 11.554 5.910 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.353 11.826 5.332 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.341 11.121 6.936 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.425 13.369 6.443 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.127 13.783 6.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.127 13.950 8.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.300 12.723 8.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.650 12.321 8.621 1.00 0.00 H new ATOM 226 N THR A 16 -1.897 12.860 3.972 1.00 0.00 N ATOM 227 CA THR A 16 -0.599 13.516 3.858 1.00 0.00 C ATOM 228 C THR A 16 0.305 13.141 5.028 1.00 0.00 C ATOM 229 O THR A 16 -0.008 13.428 6.184 1.00 0.00 O ATOM 230 CB THR A 16 -0.775 15.033 3.798 1.00 0.00 C ATOM 231 OG1 THR A 16 0.475 15.675 3.621 1.00 0.00 O ATOM 232 CG2 THR A 16 -1.416 15.612 5.040 1.00 0.00 C ATOM 0 H THR A 16 -2.470 13.191 4.748 1.00 0.00 H new ATOM 0 HA THR A 16 -0.127 13.176 2.936 1.00 0.00 H new ATOM 0 HB THR A 16 -1.437 15.213 2.951 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.342 16.645 3.583 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.511 16.692 4.931 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.404 15.173 5.178 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.795 15.388 5.908 1.00 0.00 H new ATOM 240 N CYS A 17 1.429 12.502 4.720 1.00 0.00 N ATOM 241 CA CYS A 17 2.379 12.090 5.746 1.00 0.00 C ATOM 242 C CYS A 17 3.260 13.260 6.172 1.00 0.00 C ATOM 243 O CYS A 17 3.349 14.269 5.472 1.00 0.00 O ATOM 244 CB CYS A 17 3.249 10.940 5.234 1.00 0.00 C ATOM 245 SG CYS A 17 2.304 9.489 4.669 1.00 0.00 S ATOM 0 H CYS A 17 1.704 12.259 3.768 1.00 0.00 H new ATOM 0 HA CYS A 17 1.814 11.749 6.614 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.865 11.303 4.411 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.929 10.631 6.028 1.00 0.00 H new ATOM 250 N SER A 18 3.906 13.121 7.326 1.00 0.00 N ATOM 251 CA SER A 18 4.779 14.168 7.844 1.00 0.00 C ATOM 252 C SER A 18 5.896 14.486 6.857 1.00 0.00 C ATOM 253 O SER A 18 5.871 15.520 6.188 1.00 0.00 O ATOM 254 CB SER A 18 5.375 13.744 9.188 1.00 0.00 C ATOM 255 OG SER A 18 5.466 12.333 9.284 1.00 0.00 O ATOM 0 H SER A 18 3.841 12.294 7.919 1.00 0.00 H new ATOM 0 HA SER A 18 4.180 15.067 7.986 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.365 14.184 9.305 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.758 14.128 10.000 1.00 0.00 H new ATOM 0 HG SER A 18 5.851 12.088 10.151 1.00 0.00 H new ATOM 261 N GLY A 19 6.876 13.593 6.770 1.00 0.00 N ATOM 262 CA GLY A 19 7.988 13.796 5.861 1.00 0.00 C ATOM 263 C GLY A 19 8.742 12.514 5.572 1.00 0.00 C ATOM 264 O GLY A 19 9.925 12.395 5.891 1.00 0.00 O ATOM 0 H GLY A 19 6.920 12.731 7.314 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.617 14.214 4.925 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.673 14.528 6.288 1.00 0.00 H new ATOM 268 N GLU A 20 8.054 11.551 4.966 1.00 0.00 N ATOM 269 CA GLU A 20 8.666 10.270 4.634 1.00 0.00 C ATOM 270 C GLU A 20 9.417 10.354 3.309 1.00 0.00 C ATOM 271 O GLU A 20 9.288 11.333 2.573 1.00 0.00 O ATOM 272 CB GLU A 20 7.598 9.175 4.561 1.00 0.00 C ATOM 273 CG GLU A 20 7.468 8.368 5.842 1.00 0.00 C ATOM 274 CD GLU A 20 6.769 9.136 6.947 1.00 0.00 C ATOM 275 OE1 GLU A 20 5.535 9.313 6.858 1.00 0.00 O ATOM 276 OE2 GLU A 20 7.454 9.559 7.901 1.00 0.00 O ATOM 0 H GLU A 20 7.074 11.634 4.695 1.00 0.00 H new ATOM 0 HA GLU A 20 9.379 10.021 5.420 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.636 9.632 4.330 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.836 8.500 3.739 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.915 7.452 5.635 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.460 8.071 6.182 1.00 0.00 H new ATOM 283 N THR A 21 10.202 9.324 3.013 1.00 0.00 N ATOM 284 CA THR A 21 10.972 9.283 1.775 1.00 0.00 C ATOM 285 C THR A 21 10.134 8.736 0.628 1.00 0.00 C ATOM 286 O THR A 21 9.823 9.449 -0.327 1.00 0.00 O ATOM 287 CB THR A 21 12.227 8.427 1.957 1.00 0.00 C ATOM 288 OG1 THR A 21 12.607 8.377 3.322 1.00 0.00 O ATOM 289 CG2 THR A 21 13.415 8.931 1.168 1.00 0.00 C ATOM 0 H THR A 21 10.322 8.507 3.612 1.00 0.00 H new ATOM 0 HA THR A 21 11.268 10.303 1.530 1.00 0.00 H new ATOM 0 HB THR A 21 11.958 7.438 1.585 1.00 0.00 H new ATOM 0 HG1 THR A 21 13.410 7.824 3.418 1.00 0.00 H new ATOM 0 HG21 THR A 21 14.271 8.279 1.342 1.00 0.00 H new ATOM 0 HG22 THR A 21 13.171 8.934 0.106 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.660 9.944 1.487 1.00 0.00 H new ATOM 297 N ASN A 22 9.773 7.464 0.730 1.00 0.00 N ATOM 298 CA ASN A 22 8.970 6.809 -0.297 1.00 0.00 C ATOM 299 C ASN A 22 7.816 6.032 0.331 1.00 0.00 C ATOM 300 O ASN A 22 7.894 5.609 1.484 1.00 0.00 O ATOM 301 CB ASN A 22 9.835 5.859 -1.132 1.00 0.00 C ATOM 302 CG ASN A 22 11.256 6.362 -1.312 1.00 0.00 C ATOM 303 OD1 ASN A 22 11.495 7.338 -2.023 1.00 0.00 O ATOM 304 ND2 ASN A 22 12.205 5.695 -0.665 1.00 0.00 N ATOM 0 H ASN A 22 10.024 6.863 1.515 1.00 0.00 H new ATOM 0 HA ASN A 22 8.561 7.583 -0.946 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.859 4.881 -0.652 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.376 5.723 -2.111 1.00 0.00 H new ATOM 0 HD21 ASN A 22 13.179 5.986 -0.746 1.00 0.00 H new ATOM 0 HD22 ASN A 22 11.960 4.891 -0.087 1.00 0.00 H new ATOM 311 N CYS A 23 6.749 5.843 -0.438 1.00 0.00 N ATOM 312 CA CYS A 23 5.585 5.117 0.027 1.00 0.00 C ATOM 313 C CYS A 23 5.725 3.637 -0.300 1.00 0.00 C ATOM 314 O CYS A 23 6.816 3.167 -0.623 1.00 0.00 O ATOM 315 CB CYS A 23 4.331 5.685 -0.632 1.00 0.00 C ATOM 316 SG CYS A 23 4.183 7.496 -0.516 1.00 0.00 S ATOM 0 H CYS A 23 6.672 6.189 -1.395 1.00 0.00 H new ATOM 0 HA CYS A 23 5.502 5.228 1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.325 5.398 -1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.454 5.230 -0.172 1.00 0.00 H new ATOM 321 N TYR A 24 4.622 2.902 -0.228 1.00 0.00 N ATOM 322 CA TYR A 24 4.650 1.480 -0.531 1.00 0.00 C ATOM 323 C TYR A 24 3.265 0.947 -0.858 1.00 0.00 C ATOM 324 O TYR A 24 2.262 1.652 -0.745 1.00 0.00 O ATOM 325 CB TYR A 24 5.240 0.690 0.637 1.00 0.00 C ATOM 326 CG TYR A 24 4.486 0.865 1.935 1.00 0.00 C ATOM 327 CD1 TYR A 24 3.414 0.039 2.253 1.00 0.00 C ATOM 328 CD2 TYR A 24 4.844 1.852 2.844 1.00 0.00 C ATOM 329 CE1 TYR A 24 2.722 0.192 3.439 1.00 0.00 C ATOM 330 CE2 TYR A 24 4.157 2.012 4.032 1.00 0.00 C ATOM 331 CZ TYR A 24 3.098 1.180 4.325 1.00 0.00 C ATOM 332 OH TYR A 24 2.413 1.334 5.508 1.00 0.00 O ATOM 0 H TYR A 24 3.706 3.265 0.035 1.00 0.00 H new ATOM 0 HA TYR A 24 5.282 1.352 -1.410 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.255 -0.368 0.377 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.275 0.997 0.785 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.117 -0.735 1.561 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.674 2.506 2.618 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.891 -0.458 3.671 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.448 2.785 4.728 1.00 0.00 H new ATOM 0 HH TYR A 24 2.707 2.157 5.951 1.00 0.00 H new ATOM 342 N LYS A 25 3.232 -0.312 -1.261 1.00 0.00 N ATOM 343 CA LYS A 25 1.991 -0.986 -1.610 1.00 0.00 C ATOM 344 C LYS A 25 2.185 -2.494 -1.538 1.00 0.00 C ATOM 345 O LYS A 25 2.991 -3.062 -2.273 1.00 0.00 O ATOM 346 CB LYS A 25 1.529 -0.578 -3.010 1.00 0.00 C ATOM 347 CG LYS A 25 0.023 -0.656 -3.198 1.00 0.00 C ATOM 348 CD LYS A 25 -0.356 -1.680 -4.257 1.00 0.00 C ATOM 349 CE LYS A 25 -1.531 -1.205 -5.097 1.00 0.00 C ATOM 350 NZ LYS A 25 -1.341 -1.513 -6.542 1.00 0.00 N ATOM 0 H LYS A 25 4.063 -0.896 -1.356 1.00 0.00 H new ATOM 0 HA LYS A 25 1.221 -0.690 -0.897 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.860 0.441 -3.211 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.013 -1.221 -3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.449 -0.919 -2.251 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.360 0.324 -3.484 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.501 -1.871 -4.903 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.609 -2.625 -3.777 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.446 -1.679 -4.742 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.658 -0.130 -4.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.973 -0.914 -7.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.353 -1.327 -6.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.564 -2.514 -6.716 1.00 0.00 H new ATOM 364 N LYS A 26 1.458 -3.133 -0.634 1.00 0.00 N ATOM 365 CA LYS A 26 1.564 -4.575 -0.455 1.00 0.00 C ATOM 366 C LYS A 26 0.262 -5.270 -0.811 1.00 0.00 C ATOM 367 O LYS A 26 -0.815 -4.692 -0.691 1.00 0.00 O ATOM 368 CB LYS A 26 1.945 -4.908 0.993 1.00 0.00 C ATOM 369 CG LYS A 26 1.662 -3.789 1.985 1.00 0.00 C ATOM 370 CD LYS A 26 1.779 -4.276 3.420 1.00 0.00 C ATOM 371 CE LYS A 26 1.557 -3.147 4.413 1.00 0.00 C ATOM 372 NZ LYS A 26 2.839 -2.657 4.994 1.00 0.00 N ATOM 0 H LYS A 26 0.789 -2.678 -0.013 1.00 0.00 H new ATOM 0 HA LYS A 26 2.344 -4.935 -1.126 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.402 -5.800 1.304 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.007 -5.152 1.031 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.361 -2.969 1.820 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.661 -3.394 1.814 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.050 -5.066 3.597 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.766 -4.712 3.578 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.045 -2.323 3.917 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.904 -3.492 5.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.760 -2.623 6.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.610 -3.302 4.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.043 -1.704 4.631 1.00 0.00 H new ATOM 386 N TRP A 27 0.368 -6.523 -1.237 1.00 0.00 N ATOM 387 CA TRP A 27 -0.812 -7.302 -1.588 1.00 0.00 C ATOM 388 C TRP A 27 -0.547 -8.791 -1.484 1.00 0.00 C ATOM 389 O TRP A 27 0.600 -9.239 -1.506 1.00 0.00 O ATOM 390 CB TRP A 27 -1.307 -6.981 -2.994 1.00 0.00 C ATOM 391 CG TRP A 27 -0.268 -7.083 -4.046 1.00 0.00 C ATOM 392 CD1 TRP A 27 -0.068 -8.145 -4.847 1.00 0.00 C ATOM 393 CD2 TRP A 27 0.690 -6.089 -4.431 1.00 0.00 C ATOM 394 NE1 TRP A 27 0.962 -7.899 -5.710 1.00 0.00 N ATOM 395 CE2 TRP A 27 1.448 -6.641 -5.477 1.00 0.00 C ATOM 396 CE3 TRP A 27 0.983 -4.793 -3.996 1.00 0.00 C ATOM 397 CZ2 TRP A 27 2.481 -5.945 -6.098 1.00 0.00 C ATOM 398 CZ3 TRP A 27 2.010 -4.102 -4.615 1.00 0.00 C ATOM 399 CH2 TRP A 27 2.748 -4.680 -5.655 1.00 0.00 C ATOM 0 H TRP A 27 1.253 -7.018 -1.347 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.585 -7.025 -0.871 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.125 -7.657 -3.241 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.716 -5.971 -3.001 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.640 -9.061 -4.813 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.312 -8.548 -6.414 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.420 -4.340 -3.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 3.051 -6.389 -6.901 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.246 -3.099 -4.290 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.544 -4.115 -6.116 1.00 0.00 H new ATOM 410 N TRP A 28 -1.625 -9.549 -1.371 1.00 0.00 N ATOM 411 CA TRP A 28 -1.535 -10.996 -1.261 1.00 0.00 C ATOM 412 C TRP A 28 -2.864 -11.651 -1.626 1.00 0.00 C ATOM 413 O TRP A 28 -3.818 -10.974 -2.014 1.00 0.00 O ATOM 414 CB TRP A 28 -1.160 -11.375 0.165 1.00 0.00 C ATOM 415 CG TRP A 28 -2.132 -10.849 1.148 1.00 0.00 C ATOM 416 CD1 TRP A 28 -3.270 -11.456 1.557 1.00 0.00 C ATOM 417 CD2 TRP A 28 -2.067 -9.593 1.833 1.00 0.00 C ATOM 418 NE1 TRP A 28 -3.922 -10.665 2.453 1.00 0.00 N ATOM 419 CE2 TRP A 28 -3.206 -9.516 2.648 1.00 0.00 C ATOM 420 CE3 TRP A 28 -1.158 -8.530 1.841 1.00 0.00 C ATOM 421 CZ2 TRP A 28 -3.469 -8.422 3.464 1.00 0.00 C ATOM 422 CZ3 TRP A 28 -1.418 -7.441 2.653 1.00 0.00 C ATOM 423 CH2 TRP A 28 -2.566 -7.395 3.456 1.00 0.00 C ATOM 0 H TRP A 28 -2.577 -9.184 -1.353 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.771 -11.349 -1.953 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.108 -12.460 0.251 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.167 -10.989 0.394 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.611 -12.425 1.222 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.806 -10.893 2.908 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.271 -8.559 1.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.354 -8.384 4.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -0.725 -6.613 2.669 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -2.741 -6.532 4.081 1.00 0.00 H new ATOM 434 N SER A 29 -2.922 -12.969 -1.479 1.00 0.00 N ATOM 435 CA SER A 29 -4.134 -13.722 -1.773 1.00 0.00 C ATOM 436 C SER A 29 -4.617 -14.454 -0.525 1.00 0.00 C ATOM 437 O SER A 29 -3.822 -15.058 0.195 1.00 0.00 O ATOM 438 CB SER A 29 -3.881 -14.722 -2.902 1.00 0.00 C ATOM 439 OG SER A 29 -5.101 -15.162 -3.476 1.00 0.00 O ATOM 0 H SER A 29 -2.141 -13.540 -1.157 1.00 0.00 H new ATOM 0 HA SER A 29 -4.906 -13.022 -2.093 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.260 -14.260 -3.669 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.327 -15.578 -2.517 1.00 0.00 H new ATOM 0 HG SER A 29 -4.913 -15.799 -4.196 1.00 0.00 H new ATOM 445 N ASP A 30 -5.920 -14.398 -0.267 1.00 0.00 N ATOM 446 CA ASP A 30 -6.489 -15.057 0.903 1.00 0.00 C ATOM 447 C ASP A 30 -7.230 -16.327 0.503 1.00 0.00 C ATOM 448 O ASP A 30 -6.796 -17.436 0.814 1.00 0.00 O ATOM 449 CB ASP A 30 -7.433 -14.106 1.641 1.00 0.00 C ATOM 450 CG ASP A 30 -7.915 -14.675 2.962 1.00 0.00 C ATOM 451 OD1 ASP A 30 -8.187 -15.892 3.021 1.00 0.00 O ATOM 452 OD2 ASP A 30 -8.020 -13.902 3.938 1.00 0.00 O ATOM 0 H ASP A 30 -6.598 -13.906 -0.849 1.00 0.00 H new ATOM 0 HA ASP A 30 -5.672 -15.332 1.570 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.923 -13.160 1.821 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -8.293 -13.889 1.007 1.00 0.00 H new ATOM 457 N HIS A 31 -8.347 -16.155 -0.190 1.00 0.00 N ATOM 458 CA HIS A 31 -9.153 -17.285 -0.639 1.00 0.00 C ATOM 459 C HIS A 31 -9.795 -16.980 -1.988 1.00 0.00 C ATOM 460 O HIS A 31 -9.326 -17.442 -3.028 1.00 0.00 O ATOM 461 CB HIS A 31 -10.233 -17.635 0.396 1.00 0.00 C ATOM 462 CG HIS A 31 -10.547 -16.528 1.360 1.00 0.00 C ATOM 463 ND1 HIS A 31 -10.604 -15.184 1.187 1.00 0.00 N flip ATOM 464 CD2 HIS A 31 -10.851 -16.753 2.686 1.00 0.00 C flip ATOM 465 CE1 HIS A 31 -10.937 -14.632 2.398 1.00 0.00 C flip ATOM 466 NE2 HIS A 31 -11.082 -15.598 3.285 1.00 0.00 N flip ATOM 0 H HIS A 31 -8.717 -15.242 -0.455 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.494 -18.146 -0.751 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -11.147 -17.913 -0.129 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.910 -18.511 0.959 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -10.894 -17.722 3.161 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.061 -13.577 2.594 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -11.330 -15.474 4.267 1.00 0.00 H new ATOM 475 N ARG A 32 -10.866 -16.197 -1.964 1.00 0.00 N ATOM 476 CA ARG A 32 -11.569 -15.827 -3.181 1.00 0.00 C ATOM 477 C ARG A 32 -11.371 -14.347 -3.493 1.00 0.00 C ATOM 478 O ARG A 32 -12.213 -13.722 -4.138 1.00 0.00 O ATOM 479 CB ARG A 32 -13.060 -16.136 -3.041 1.00 0.00 C ATOM 480 CG ARG A 32 -13.437 -17.531 -3.513 1.00 0.00 C ATOM 481 CD ARG A 32 -14.719 -18.017 -2.855 1.00 0.00 C ATOM 482 NE ARG A 32 -14.468 -19.079 -1.885 1.00 0.00 N ATOM 483 CZ ARG A 32 -15.404 -19.914 -1.439 1.00 0.00 C ATOM 484 NH1 ARG A 32 -16.654 -19.812 -1.873 1.00 0.00 N ATOM 485 NH2 ARG A 32 -15.091 -20.853 -0.557 1.00 0.00 N ATOM 0 H ARG A 32 -11.266 -15.806 -1.111 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.158 -16.411 -4.005 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.350 -16.024 -1.996 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.630 -15.402 -3.610 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.562 -17.528 -4.596 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.626 -18.224 -3.287 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -15.211 -17.181 -2.358 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -15.404 -18.380 -3.621 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.519 -19.188 -1.528 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -16.901 -19.091 -2.551 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -17.368 -20.454 -1.528 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.132 -20.936 -0.219 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -15.809 -21.492 -0.216 1.00 0.00 H new ATOM 499 N GLY A 33 -10.254 -13.787 -3.031 1.00 0.00 N ATOM 500 CA GLY A 33 -9.979 -12.384 -3.276 1.00 0.00 C ATOM 501 C GLY A 33 -8.563 -11.992 -2.902 1.00 0.00 C ATOM 502 O GLY A 33 -7.895 -12.694 -2.142 1.00 0.00 O ATOM 0 H GLY A 33 -9.539 -14.279 -2.494 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -10.146 -12.164 -4.330 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -10.682 -11.775 -2.708 1.00 0.00 H new ATOM 506 N THR A 34 -8.107 -10.864 -3.438 1.00 0.00 N ATOM 507 CA THR A 34 -6.764 -10.372 -3.161 1.00 0.00 C ATOM 508 C THR A 34 -6.819 -9.083 -2.345 1.00 0.00 C ATOM 509 O THR A 34 -7.551 -8.155 -2.686 1.00 0.00 O ATOM 510 CB THR A 34 -6.008 -10.132 -4.469 1.00 0.00 C ATOM 511 OG1 THR A 34 -5.940 -11.321 -5.235 1.00 0.00 O ATOM 512 CG2 THR A 34 -4.592 -9.637 -4.264 1.00 0.00 C ATOM 0 H THR A 34 -8.650 -10.273 -4.068 1.00 0.00 H new ATOM 0 HA THR A 34 -6.236 -11.128 -2.579 1.00 0.00 H new ATOM 0 HB THR A 34 -6.573 -9.358 -4.988 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.454 -11.146 -6.068 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.115 -9.488 -5.233 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.612 -8.693 -3.720 1.00 0.00 H new ATOM 0 HG23 THR A 34 -4.028 -10.374 -3.691 1.00 0.00 H new ATOM 520 N ILE A 35 -6.040 -9.034 -1.270 1.00 0.00 N ATOM 521 CA ILE A 35 -6.002 -7.857 -0.410 1.00 0.00 C ATOM 522 C ILE A 35 -4.771 -7.010 -0.707 1.00 0.00 C ATOM 523 O ILE A 35 -3.708 -7.540 -1.026 1.00 0.00 O ATOM 524 CB ILE A 35 -5.999 -8.246 1.080 1.00 0.00 C ATOM 525 CG1 ILE A 35 -7.132 -9.227 1.377 1.00 0.00 C ATOM 526 CG2 ILE A 35 -6.122 -7.005 1.953 1.00 0.00 C ATOM 527 CD1 ILE A 35 -6.703 -10.678 1.334 1.00 0.00 C ATOM 0 H ILE A 35 -5.428 -9.794 -0.974 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.902 -7.279 -0.620 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.052 -8.735 1.309 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.543 -9.007 2.362 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.934 -9.072 0.655 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.118 -7.297 3.003 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.281 -6.339 1.759 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.054 -6.489 1.723 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -7.558 -11.317 1.554 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.319 -10.915 0.342 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.922 -10.849 2.075 1.00 0.00 H new ATOM 539 N ILE A 36 -4.920 -5.692 -0.606 1.00 0.00 N ATOM 540 CA ILE A 36 -3.816 -4.780 -0.873 1.00 0.00 C ATOM 541 C ILE A 36 -3.806 -3.608 0.111 1.00 0.00 C ATOM 542 O ILE A 36 -4.791 -2.879 0.227 1.00 0.00 O ATOM 543 CB ILE A 36 -3.883 -4.234 -2.318 1.00 0.00 C ATOM 544 CG1 ILE A 36 -5.059 -3.261 -2.476 1.00 0.00 C ATOM 545 CG2 ILE A 36 -4.008 -5.382 -3.309 1.00 0.00 C ATOM 546 CD1 ILE A 36 -5.319 -2.848 -3.910 1.00 0.00 C ATOM 0 H ILE A 36 -5.792 -5.234 -0.342 1.00 0.00 H new ATOM 0 HA ILE A 36 -2.896 -5.351 -0.748 1.00 0.00 H new ATOM 0 HB ILE A 36 -2.960 -3.692 -2.525 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -5.959 -3.724 -2.072 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -4.864 -2.369 -1.880 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.054 -4.984 -4.323 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -3.143 -6.039 -3.216 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.916 -5.947 -3.099 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -6.164 -2.160 -3.943 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.434 -2.355 -4.313 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -5.546 -3.731 -4.507 1.00 0.00 H new ATOM 558 N GLU A 37 -2.688 -3.423 0.813 1.00 0.00 N ATOM 559 CA GLU A 37 -2.565 -2.328 1.772 1.00 0.00 C ATOM 560 C GLU A 37 -1.470 -1.358 1.339 1.00 0.00 C ATOM 561 O GLU A 37 -0.723 -1.630 0.399 1.00 0.00 O ATOM 562 CB GLU A 37 -2.273 -2.855 3.182 1.00 0.00 C ATOM 563 CG GLU A 37 -1.712 -4.269 3.216 1.00 0.00 C ATOM 564 CD GLU A 37 -1.203 -4.659 4.592 1.00 0.00 C ATOM 565 OE1 GLU A 37 -1.282 -3.821 5.516 1.00 0.00 O ATOM 566 OE2 GLU A 37 -0.723 -5.803 4.745 1.00 0.00 O ATOM 0 H GLU A 37 -1.860 -4.014 0.736 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.518 -1.799 1.796 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.566 -2.184 3.669 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.193 -2.827 3.766 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.486 -4.971 2.906 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.899 -4.351 2.495 1.00 0.00 H new ATOM 573 N ARG A 38 -1.381 -0.224 2.026 1.00 0.00 N ATOM 574 CA ARG A 38 -0.378 0.786 1.703 1.00 0.00 C ATOM 575 C ARG A 38 -0.148 1.730 2.879 1.00 0.00 C ATOM 576 O ARG A 38 -0.783 1.602 3.926 1.00 0.00 O ATOM 577 CB ARG A 38 -0.804 1.587 0.468 1.00 0.00 C ATOM 578 CG ARG A 38 -2.312 1.717 0.310 1.00 0.00 C ATOM 579 CD ARG A 38 -2.675 2.563 -0.898 1.00 0.00 C ATOM 580 NE ARG A 38 -3.820 2.018 -1.625 1.00 0.00 N ATOM 581 CZ ARG A 38 -3.821 0.830 -2.224 1.00 0.00 C ATOM 582 NH1 ARG A 38 -2.741 0.059 -2.192 1.00 0.00 N ATOM 583 NH2 ARG A 38 -4.906 0.411 -2.860 1.00 0.00 N ATOM 0 H ARG A 38 -1.989 0.019 2.808 1.00 0.00 H new ATOM 0 HA ARG A 38 0.558 0.269 1.489 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.367 2.584 0.525 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.395 1.109 -0.422 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.755 0.726 0.208 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.736 2.164 1.209 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.902 3.579 -0.574 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -1.817 2.626 -1.567 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.668 2.582 -1.676 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.902 0.376 -1.706 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.750 -0.850 -2.654 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.739 0.999 -2.890 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.908 -0.500 -3.320 1.00 0.00 H new ATOM 597 N GLY A 39 0.766 2.679 2.698 1.00 0.00 N ATOM 598 CA GLY A 39 1.067 3.632 3.751 1.00 0.00 C ATOM 599 C GLY A 39 2.203 4.566 3.380 1.00 0.00 C ATOM 600 O GLY A 39 2.253 5.081 2.264 1.00 0.00 O ATOM 0 H GLY A 39 1.304 2.805 1.840 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.175 4.219 3.972 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.327 3.093 4.662 1.00 0.00 H new ATOM 604 N CYS A 40 3.118 4.785 4.319 1.00 0.00 N ATOM 605 CA CYS A 40 4.259 5.664 4.085 1.00 0.00 C ATOM 606 C CYS A 40 5.552 5.016 4.572 1.00 0.00 C ATOM 607 O CYS A 40 5.623 4.518 5.696 1.00 0.00 O ATOM 608 CB CYS A 40 4.047 7.008 4.785 1.00 0.00 C ATOM 609 SG CYS A 40 3.670 8.384 3.652 1.00 0.00 S ATOM 0 H CYS A 40 3.092 4.366 5.249 1.00 0.00 H new ATOM 0 HA CYS A 40 4.343 5.834 3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.232 6.908 5.502 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.943 7.255 5.354 1.00 0.00 H new ATOM 614 N GLY A 41 6.572 5.026 3.719 1.00 0.00 N ATOM 615 CA GLY A 41 7.848 4.435 4.081 1.00 0.00 C ATOM 616 C GLY A 41 8.251 3.312 3.146 1.00 0.00 C ATOM 617 O GLY A 41 7.721 3.193 2.043 1.00 0.00 O ATOM 0 H GLY A 41 6.538 5.433 2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.618 5.206 4.071 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.792 4.053 5.100 1.00 0.00 H new ATOM 621 N CYS A 42 9.194 2.486 3.589 1.00 0.00 N ATOM 622 CA CYS A 42 9.667 1.366 2.782 1.00 0.00 C ATOM 623 C CYS A 42 10.347 0.314 3.657 1.00 0.00 C ATOM 624 O CYS A 42 11.532 0.027 3.490 1.00 0.00 O ATOM 625 CB CYS A 42 10.634 1.857 1.704 1.00 0.00 C ATOM 626 SG CYS A 42 11.220 0.545 0.582 1.00 0.00 S ATOM 0 H CYS A 42 9.645 2.571 4.500 1.00 0.00 H new ATOM 0 HA CYS A 42 8.804 0.907 2.300 1.00 0.00 H new ATOM 0 HB2 CYS A 42 10.143 2.632 1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.495 2.320 2.186 1.00 0.00 H new ATOM 631 N PRO A 43 9.601 -0.277 4.606 1.00 0.00 N ATOM 632 CA PRO A 43 10.134 -1.298 5.507 1.00 0.00 C ATOM 633 C PRO A 43 10.201 -2.672 4.849 1.00 0.00 C ATOM 634 O PRO A 43 10.037 -2.799 3.635 1.00 0.00 O ATOM 635 CB PRO A 43 9.123 -1.302 6.651 1.00 0.00 C ATOM 636 CG PRO A 43 7.832 -0.929 6.007 1.00 0.00 C ATOM 637 CD PRO A 43 8.177 0.007 4.877 1.00 0.00 C ATOM 0 HA PRO A 43 11.157 -1.084 5.817 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.062 -2.282 7.124 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.400 -0.590 7.428 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.314 -1.813 5.635 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.166 -0.446 6.722 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.558 -0.180 4.000 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.024 1.049 5.159 1.00 0.00 H new ATOM 645 N LYS A 44 10.441 -3.700 5.658 1.00 0.00 N ATOM 646 CA LYS A 44 10.528 -5.065 5.152 1.00 0.00 C ATOM 647 C LYS A 44 9.178 -5.767 5.251 1.00 0.00 C ATOM 648 O LYS A 44 8.191 -5.178 5.691 1.00 0.00 O ATOM 649 CB LYS A 44 11.588 -5.851 5.927 1.00 0.00 C ATOM 650 CG LYS A 44 12.925 -5.940 5.207 1.00 0.00 C ATOM 651 CD LYS A 44 13.132 -7.308 4.577 1.00 0.00 C ATOM 652 CE LYS A 44 13.528 -7.195 3.112 1.00 0.00 C ATOM 653 NZ LYS A 44 14.997 -7.342 2.921 1.00 0.00 N ATOM 0 H LYS A 44 10.578 -3.613 6.665 1.00 0.00 H new ATOM 0 HA LYS A 44 10.817 -5.022 4.102 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.738 -5.381 6.899 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.217 -6.859 6.114 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.975 -5.172 4.435 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.732 -5.737 5.911 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.906 -7.848 5.123 1.00 0.00 H new ATOM 0 HD3 LYS A 44 12.215 -7.891 4.663 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.009 -7.960 2.535 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.206 -6.229 2.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.226 -7.259 1.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.492 -6.596 3.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.301 -8.274 3.269 1.00 0.00 H new ATOM 667 N VAL A 45 9.142 -7.031 4.841 1.00 0.00 N ATOM 668 CA VAL A 45 7.914 -7.813 4.885 1.00 0.00 C ATOM 669 C VAL A 45 8.208 -9.292 5.111 1.00 0.00 C ATOM 670 O VAL A 45 9.333 -9.750 4.913 1.00 0.00 O ATOM 671 CB VAL A 45 7.101 -7.657 3.586 1.00 0.00 C ATOM 672 CG1 VAL A 45 6.428 -6.293 3.538 1.00 0.00 C ATOM 673 CG2 VAL A 45 7.991 -7.864 2.370 1.00 0.00 C ATOM 0 H VAL A 45 9.950 -7.535 4.475 1.00 0.00 H new ATOM 0 HA VAL A 45 7.328 -7.431 5.721 1.00 0.00 H new ATOM 0 HB VAL A 45 6.324 -8.421 3.572 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.858 -6.201 2.613 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.756 -6.188 4.390 1.00 0.00 H new ATOM 0 HG13 VAL A 45 7.187 -5.511 3.576 1.00 0.00 H new ATOM 0 HG21 VAL A 45 7.399 -7.750 1.462 1.00 0.00 H new ATOM 0 HG22 VAL A 45 8.792 -7.125 2.376 1.00 0.00 H new ATOM 0 HG23 VAL A 45 8.420 -8.865 2.400 1.00 0.00 H new ATOM 683 N LYS A 46 7.189 -10.033 5.532 1.00 0.00 N ATOM 684 CA LYS A 46 7.327 -11.451 5.790 1.00 0.00 C ATOM 685 C LYS A 46 7.278 -12.253 4.491 1.00 0.00 C ATOM 686 O LYS A 46 6.967 -11.711 3.431 1.00 0.00 O ATOM 687 CB LYS A 46 6.224 -11.921 6.741 1.00 0.00 C ATOM 688 CG LYS A 46 6.595 -11.800 8.211 1.00 0.00 C ATOM 689 CD LYS A 46 7.100 -13.120 8.769 1.00 0.00 C ATOM 690 CE LYS A 46 7.538 -12.980 10.219 1.00 0.00 C ATOM 691 NZ LYS A 46 9.006 -12.761 10.337 1.00 0.00 N ATOM 0 H LYS A 46 6.253 -9.666 5.701 1.00 0.00 H new ATOM 0 HA LYS A 46 8.298 -11.619 6.256 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.322 -11.339 6.554 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.984 -12.961 6.520 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.362 -11.035 8.332 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.726 -11.472 8.781 1.00 0.00 H new ATOM 0 HD2 LYS A 46 6.314 -13.872 8.696 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.937 -13.474 8.167 1.00 0.00 H new ATOM 0 HE2 LYS A 46 7.008 -12.146 10.679 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.259 -13.878 10.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 9.264 -12.671 11.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.512 -13.569 9.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.269 -11.890 9.832 1.00 0.00 H new ATOM 705 N PRO A 47 7.584 -13.560 4.558 1.00 0.00 N ATOM 706 CA PRO A 47 7.569 -14.427 3.393 1.00 0.00 C ATOM 707 C PRO A 47 6.160 -14.893 3.039 1.00 0.00 C ATOM 708 O PRO A 47 5.500 -15.563 3.833 1.00 0.00 O ATOM 709 CB PRO A 47 8.443 -15.613 3.807 1.00 0.00 C ATOM 710 CG PRO A 47 8.612 -15.545 5.281 1.00 0.00 C ATOM 711 CD PRO A 47 7.958 -14.287 5.774 1.00 0.00 C ATOM 0 HA PRO A 47 7.932 -13.915 2.502 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.976 -16.554 3.517 1.00 0.00 H new ATOM 0 HB3 PRO A 47 9.411 -15.570 3.307 1.00 0.00 H new ATOM 0 HG2 PRO A 47 8.162 -16.417 5.755 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.670 -15.550 5.542 1.00 0.00 H new ATOM 0 HD2 PRO A 47 7.084 -14.509 6.387 1.00 0.00 H new ATOM 0 HD3 PRO A 47 8.640 -13.702 6.391 1.00 0.00 H new ATOM 719 N GLY A 48 5.707 -14.529 1.845 1.00 0.00 N ATOM 720 CA GLY A 48 4.379 -14.912 1.404 1.00 0.00 C ATOM 721 C GLY A 48 3.558 -13.721 0.951 1.00 0.00 C ATOM 722 O GLY A 48 2.665 -13.854 0.114 1.00 0.00 O ATOM 0 H GLY A 48 6.237 -13.974 1.173 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.462 -15.626 0.585 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.861 -15.420 2.217 1.00 0.00 H new ATOM 726 N VAL A 49 3.865 -12.551 1.505 1.00 0.00 N ATOM 727 CA VAL A 49 3.154 -11.327 1.156 1.00 0.00 C ATOM 728 C VAL A 49 3.999 -10.449 0.239 1.00 0.00 C ATOM 729 O VAL A 49 5.201 -10.293 0.448 1.00 0.00 O ATOM 730 CB VAL A 49 2.774 -10.523 2.414 1.00 0.00 C ATOM 731 CG1 VAL A 49 1.940 -9.306 2.043 1.00 0.00 C ATOM 732 CG2 VAL A 49 2.031 -11.406 3.408 1.00 0.00 C ATOM 0 H VAL A 49 4.603 -12.426 2.198 1.00 0.00 H new ATOM 0 HA VAL A 49 2.243 -11.623 0.635 1.00 0.00 H new ATOM 0 HB VAL A 49 3.691 -10.173 2.888 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.682 -8.752 2.946 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.512 -8.663 1.374 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.027 -9.629 1.543 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.771 -10.821 4.290 1.00 0.00 H new ATOM 0 HG22 VAL A 49 1.122 -11.789 2.945 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.668 -12.240 3.701 1.00 0.00 H new ATOM 742 N ASN A 50 3.363 -9.878 -0.779 1.00 0.00 N ATOM 743 CA ASN A 50 4.062 -9.015 -1.727 1.00 0.00 C ATOM 744 C ASN A 50 4.051 -7.565 -1.254 1.00 0.00 C ATOM 745 O ASN A 50 3.135 -7.137 -0.552 1.00 0.00 O ATOM 746 CB ASN A 50 3.429 -9.110 -3.118 1.00 0.00 C ATOM 747 CG ASN A 50 2.896 -10.497 -3.427 1.00 0.00 C ATOM 748 OD1 ASN A 50 3.662 -11.438 -3.629 1.00 0.00 O ATOM 749 ND2 ASN A 50 1.574 -10.628 -3.467 1.00 0.00 N ATOM 0 H ASN A 50 2.368 -9.996 -0.969 1.00 0.00 H new ATOM 0 HA ASN A 50 5.095 -9.357 -1.786 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.616 -8.388 -3.192 1.00 0.00 H new ATOM 0 HB3 ASN A 50 4.169 -8.834 -3.869 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.157 -11.536 -3.672 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.976 -9.820 -3.293 1.00 0.00 H new ATOM 756 N LEU A 51 5.076 -6.817 -1.644 1.00 0.00 N ATOM 757 CA LEU A 51 5.195 -5.420 -1.263 1.00 0.00 C ATOM 758 C LEU A 51 6.148 -4.685 -2.205 1.00 0.00 C ATOM 759 O LEU A 51 7.097 -5.275 -2.719 1.00 0.00 O ATOM 760 CB LEU A 51 5.699 -5.318 0.177 1.00 0.00 C ATOM 761 CG LEU A 51 6.016 -3.906 0.660 1.00 0.00 C ATOM 762 CD1 LEU A 51 4.748 -3.217 1.129 1.00 0.00 C ATOM 763 CD2 LEU A 51 7.051 -3.949 1.772 1.00 0.00 C ATOM 0 H LEU A 51 5.839 -7.160 -2.227 1.00 0.00 H new ATOM 0 HA LEU A 51 4.213 -4.953 -1.334 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.948 -5.750 0.838 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.598 -5.927 0.274 1.00 0.00 H new ATOM 0 HG LEU A 51 6.431 -3.334 -0.170 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.986 -2.210 1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.038 -3.161 0.304 1.00 0.00 H new ATOM 0 HD13 LEU A 51 4.308 -3.784 1.949 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.268 -2.935 2.107 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.663 -4.532 2.607 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.965 -4.411 1.400 1.00 0.00 H new ATOM 775 N ASN A 52 5.896 -3.396 -2.428 1.00 0.00 N ATOM 776 CA ASN A 52 6.748 -2.602 -3.310 1.00 0.00 C ATOM 777 C ASN A 52 6.686 -1.111 -2.968 1.00 0.00 C ATOM 778 O ASN A 52 5.607 -0.523 -2.898 1.00 0.00 O ATOM 779 CB ASN A 52 6.359 -2.840 -4.777 1.00 0.00 C ATOM 780 CG ASN A 52 5.326 -1.851 -5.294 1.00 0.00 C ATOM 781 OD1 ASN A 52 4.174 -1.795 -4.637 1.00 0.00 O flip ATOM 782 ND2 ASN A 52 5.563 -1.147 -6.276 1.00 0.00 N flip ATOM 0 H ASN A 52 5.117 -2.884 -2.015 1.00 0.00 H new ATOM 0 HA ASN A 52 7.778 -2.926 -3.160 1.00 0.00 H new ATOM 0 HB2 ASN A 52 7.253 -2.778 -5.397 1.00 0.00 H new ATOM 0 HB3 ASN A 52 5.967 -3.852 -4.882 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.462 -1.222 -6.752 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.860 -0.489 -6.613 1.00 0.00 H new ATOM 789 N CYS A 53 7.857 -0.508 -2.763 1.00 0.00 N ATOM 790 CA CYS A 53 7.952 0.906 -2.437 1.00 0.00 C ATOM 791 C CYS A 53 8.001 1.755 -3.703 1.00 0.00 C ATOM 792 O CYS A 53 8.374 1.272 -4.772 1.00 0.00 O ATOM 793 CB CYS A 53 9.201 1.161 -1.597 1.00 0.00 C ATOM 794 SG CYS A 53 9.524 -0.105 -0.325 1.00 0.00 S ATOM 0 H CYS A 53 8.757 -0.985 -2.819 1.00 0.00 H new ATOM 0 HA CYS A 53 7.066 1.187 -1.868 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.064 1.221 -2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.105 2.132 -1.110 1.00 0.00 H new ATOM 799 N CYS A 54 7.624 3.021 -3.571 1.00 0.00 N ATOM 800 CA CYS A 54 7.624 3.943 -4.701 1.00 0.00 C ATOM 801 C CYS A 54 7.632 5.376 -4.231 1.00 0.00 C ATOM 802 O CYS A 54 7.253 5.685 -3.102 1.00 0.00 O ATOM 803 CB CYS A 54 6.422 3.694 -5.610 1.00 0.00 C ATOM 804 SG CYS A 54 4.881 3.303 -4.720 1.00 0.00 S ATOM 0 H CYS A 54 7.314 3.434 -2.691 1.00 0.00 H new ATOM 0 HA CYS A 54 8.534 3.763 -5.273 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.258 4.578 -6.227 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.656 2.872 -6.286 1.00 0.00 H new ATOM 809 N ARG A 55 8.102 6.237 -5.106 1.00 0.00 N ATOM 810 CA ARG A 55 8.216 7.641 -4.813 1.00 0.00 C ATOM 811 C ARG A 55 7.400 8.482 -5.793 1.00 0.00 C ATOM 812 O ARG A 55 7.826 9.560 -6.206 1.00 0.00 O ATOM 813 CB ARG A 55 9.690 8.030 -4.871 1.00 0.00 C ATOM 814 CG ARG A 55 10.636 6.867 -5.138 1.00 0.00 C ATOM 815 CD ARG A 55 12.060 7.349 -5.349 1.00 0.00 C ATOM 816 NE ARG A 55 12.240 7.919 -6.678 1.00 0.00 N ATOM 817 CZ ARG A 55 13.385 8.438 -7.116 1.00 0.00 C ATOM 818 NH1 ARG A 55 14.455 8.460 -6.332 1.00 0.00 N ATOM 819 NH2 ARG A 55 13.460 8.936 -8.343 1.00 0.00 N ATOM 0 H ARG A 55 8.416 5.979 -6.042 1.00 0.00 H new ATOM 0 HA ARG A 55 7.818 7.833 -3.817 1.00 0.00 H new ATOM 0 HB2 ARG A 55 9.825 8.779 -5.651 1.00 0.00 H new ATOM 0 HB3 ARG A 55 9.967 8.499 -3.927 1.00 0.00 H new ATOM 0 HG2 ARG A 55 10.606 6.172 -4.299 1.00 0.00 H new ATOM 0 HG3 ARG A 55 10.302 6.319 -6.019 1.00 0.00 H new ATOM 0 HD2 ARG A 55 12.308 8.096 -4.595 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.751 6.517 -5.212 1.00 0.00 H new ATOM 0 HE ARG A 55 11.440 7.920 -7.311 1.00 0.00 H new ATOM 0 HH11 ARG A 55 14.403 8.078 -5.388 1.00 0.00 H new ATOM 0 HH12 ARG A 55 15.329 8.859 -6.674 1.00 0.00 H new ATOM 0 HH21 ARG A 55 12.641 8.921 -8.950 1.00 0.00 H new ATOM 0 HH22 ARG A 55 14.337 9.334 -8.679 1.00 0.00 H new ATOM 833 N THR A 56 6.223 7.982 -6.160 1.00 0.00 N ATOM 834 CA THR A 56 5.349 8.690 -7.089 1.00 0.00 C ATOM 835 C THR A 56 3.981 8.943 -6.462 1.00 0.00 C ATOM 836 O THR A 56 3.514 8.162 -5.633 1.00 0.00 O ATOM 837 CB THR A 56 5.191 7.891 -8.387 1.00 0.00 C ATOM 838 OG1 THR A 56 5.925 6.681 -8.327 1.00 0.00 O ATOM 839 CG2 THR A 56 5.656 8.648 -9.613 1.00 0.00 C ATOM 0 H THR A 56 5.854 7.091 -5.829 1.00 0.00 H new ATOM 0 HA THR A 56 5.807 9.652 -7.319 1.00 0.00 H new ATOM 0 HB THR A 56 4.122 7.699 -8.479 1.00 0.00 H new ATOM 0 HG1 THR A 56 5.809 6.186 -9.165 1.00 0.00 H new ATOM 0 HG21 THR A 56 5.517 8.027 -10.498 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.074 9.564 -9.717 1.00 0.00 H new ATOM 0 HG23 THR A 56 6.712 8.899 -9.507 1.00 0.00 H new ATOM 847 N ASP A 57 3.344 10.037 -6.864 1.00 0.00 N ATOM 848 CA ASP A 57 2.029 10.389 -6.342 1.00 0.00 C ATOM 849 C ASP A 57 1.001 9.318 -6.698 1.00 0.00 C ATOM 850 O ASP A 57 0.819 8.986 -7.869 1.00 0.00 O ATOM 851 CB ASP A 57 1.584 11.746 -6.890 1.00 0.00 C ATOM 852 CG ASP A 57 1.952 12.891 -5.968 1.00 0.00 C ATOM 853 OD1 ASP A 57 2.098 12.650 -4.751 1.00 0.00 O ATOM 854 OD2 ASP A 57 2.094 14.029 -6.463 1.00 0.00 O ATOM 0 H ASP A 57 3.716 10.695 -7.549 1.00 0.00 H new ATOM 0 HA ASP A 57 2.100 10.453 -5.256 1.00 0.00 H new ATOM 0 HB2 ASP A 57 2.041 11.908 -7.866 1.00 0.00 H new ATOM 0 HB3 ASP A 57 0.505 11.737 -7.041 1.00 0.00 H new ATOM 859 N ARG A 58 0.336 8.780 -5.681 1.00 0.00 N ATOM 860 CA ARG A 58 -0.671 7.745 -5.890 1.00 0.00 C ATOM 861 C ARG A 58 -0.050 6.505 -6.527 1.00 0.00 C ATOM 862 O ARG A 58 -0.722 5.758 -7.238 1.00 0.00 O ATOM 863 CB ARG A 58 -1.801 8.274 -6.772 1.00 0.00 C ATOM 864 CG ARG A 58 -2.553 9.443 -6.157 1.00 0.00 C ATOM 865 CD ARG A 58 -3.852 9.722 -6.896 1.00 0.00 C ATOM 866 NE ARG A 58 -3.720 10.833 -7.835 1.00 0.00 N ATOM 867 CZ ARG A 58 -4.752 11.513 -8.328 1.00 0.00 C ATOM 868 NH1 ARG A 58 -5.992 11.199 -7.975 1.00 0.00 N ATOM 869 NH2 ARG A 58 -4.544 12.511 -9.177 1.00 0.00 N ATOM 0 H ARG A 58 0.476 9.043 -4.705 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.079 7.468 -4.918 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.388 8.583 -7.732 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.504 7.465 -6.973 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.768 9.228 -5.110 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.924 10.333 -6.177 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.162 8.827 -7.435 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.638 9.948 -6.175 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.782 11.103 -8.130 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.158 10.433 -7.322 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.779 11.724 -8.356 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -3.593 12.757 -9.452 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.335 13.032 -9.555 1.00 0.00 H new ATOM 883 N CYS A 59 1.236 6.295 -6.269 1.00 0.00 N ATOM 884 CA CYS A 59 1.952 5.154 -6.814 1.00 0.00 C ATOM 885 C CYS A 59 1.411 3.839 -6.255 1.00 0.00 C ATOM 886 O CYS A 59 1.491 2.796 -6.906 1.00 0.00 O ATOM 887 CB CYS A 59 3.442 5.284 -6.502 1.00 0.00 C ATOM 888 SG CYS A 59 3.860 5.056 -4.742 1.00 0.00 S ATOM 0 H CYS A 59 1.804 6.906 -5.682 1.00 0.00 H new ATOM 0 HA CYS A 59 1.805 5.143 -7.894 1.00 0.00 H new ATOM 0 HB2 CYS A 59 3.991 4.550 -7.092 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.784 6.269 -6.820 1.00 0.00 H new ATOM 893 N ASN A 60 0.864 3.895 -5.044 1.00 0.00 N ATOM 894 CA ASN A 60 0.316 2.705 -4.397 1.00 0.00 C ATOM 895 C ASN A 60 -1.204 2.661 -4.525 1.00 0.00 C ATOM 896 O ASN A 60 -1.883 2.019 -3.724 1.00 0.00 O ATOM 897 CB ASN A 60 0.711 2.677 -2.919 1.00 0.00 C ATOM 898 CG ASN A 60 0.464 4.005 -2.228 1.00 0.00 C ATOM 899 OD1 ASN A 60 -0.366 4.801 -2.668 1.00 0.00 O ATOM 900 ND2 ASN A 60 1.184 4.249 -1.140 1.00 0.00 N ATOM 0 H ASN A 60 0.788 4.749 -4.491 1.00 0.00 H new ATOM 0 HA ASN A 60 0.730 1.830 -4.898 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.147 1.895 -2.410 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.766 2.416 -2.833 1.00 0.00 H new ATOM 0 HD21 ASN A 60 1.061 5.125 -0.633 1.00 0.00 H new ATOM 0 HD22 ASN A 60 1.861 3.560 -0.811 1.00 0.00 H new ATOM 907 N ASN A 61 -1.735 3.343 -5.536 1.00 0.00 N ATOM 908 CA ASN A 61 -3.170 3.376 -5.763 1.00 0.00 C ATOM 909 C ASN A 61 -3.694 2.000 -6.161 1.00 0.00 C ATOM 910 O ASN A 61 -4.869 1.706 -5.860 1.00 0.00 O ATOM 911 CB ASN A 61 -3.496 4.397 -6.853 1.00 0.00 C ATOM 912 CG ASN A 61 -2.865 4.044 -8.185 1.00 0.00 C ATOM 913 OD1 ASN A 61 -1.929 3.246 -8.250 1.00 0.00 O ATOM 914 ND2 ASN A 61 -3.375 4.638 -9.257 1.00 0.00 N ATOM 915 OXT ASN A 61 -2.923 1.229 -6.771 1.00 0.00 O ATOM 0 H ASN A 61 -1.189 3.880 -6.210 1.00 0.00 H new ATOM 0 HA ASN A 61 -3.659 3.668 -4.834 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.577 4.463 -6.973 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.149 5.382 -6.540 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -2.991 4.440 -10.181 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -4.151 5.293 -9.157 1.00 0.00 H new TER 922 ASN A 61