USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 487 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 NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 201 ZNZN :(H bumps) 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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -3.21! C(o=-3.2!,f=-4.1!) USER MOD Single : A 16 LYS NZ :NH3+ 161:sc= -0.427 (180deg=-1.19) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -97:sc= 0.301 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl -168:sc= -3.52! (180deg=-4.1!) USER MOD Single : A 41 HIS : no HE2:sc= 0.00363 X(o=0.0036,f=-0.081) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -1.62 K(o=-1.6,f=-0.43) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0174) USER MOD Single : A 67 SER OG : rot -75:sc= 0.629 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.343 6.778 26.901 1.00 0.00 N ATOM 2 CA GLY A 1 7.841 7.019 28.241 1.00 0.00 C ATOM 3 C GLY A 1 7.657 8.495 28.534 1.00 0.00 C ATOM 4 O GLY A 1 6.590 8.918 28.980 1.00 0.00 O ATOM 0 H1 GLY A 1 8.452 5.755 26.750 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.672 7.162 26.205 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.265 7.245 26.787 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.888 6.505 28.367 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.532 6.591 28.967 1.00 0.00 H new ATOM 8 N SER A 2 8.700 9.281 28.286 1.00 0.00 N ATOM 9 CA SER A 2 8.650 10.717 28.531 1.00 0.00 C ATOM 10 C SER A 2 7.599 11.384 27.648 1.00 0.00 C ATOM 11 O SER A 2 7.632 11.258 26.424 1.00 0.00 O ATOM 12 CB SER A 2 10.021 11.347 28.277 1.00 0.00 C ATOM 13 OG SER A 2 11.025 10.711 29.048 1.00 0.00 O ATOM 0 H SER A 2 9.590 8.947 27.916 1.00 0.00 H new ATOM 0 HA SER A 2 8.374 10.873 29.574 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.269 11.272 27.218 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.988 12.409 28.522 1.00 0.00 H new ATOM 0 HG SER A 2 11.892 11.131 28.866 1.00 0.00 H new ATOM 19 N SER A 3 6.668 12.093 28.279 1.00 0.00 N ATOM 20 CA SER A 3 5.605 12.776 27.552 1.00 0.00 C ATOM 21 C SER A 3 6.139 13.395 26.264 1.00 0.00 C ATOM 22 O SER A 3 7.003 14.271 26.294 1.00 0.00 O ATOM 23 CB SER A 3 4.974 13.859 28.428 1.00 0.00 C ATOM 24 OG SER A 3 3.899 14.496 27.758 1.00 0.00 O ATOM 0 H SER A 3 6.629 12.209 29.292 1.00 0.00 H new ATOM 0 HA SER A 3 4.844 12.040 27.293 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.616 13.416 29.357 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.728 14.599 28.697 1.00 0.00 H new ATOM 0 HG SER A 3 3.512 15.183 28.340 1.00 0.00 H new ATOM 30 N GLY A 4 5.617 12.933 25.131 1.00 0.00 N ATOM 31 CA GLY A 4 6.052 13.451 23.848 1.00 0.00 C ATOM 32 C GLY A 4 4.907 13.605 22.866 1.00 0.00 C ATOM 33 O GLY A 4 4.688 12.741 22.017 1.00 0.00 O ATOM 0 H GLY A 4 4.900 12.209 25.080 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.533 14.418 23.994 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.802 12.782 23.425 1.00 0.00 H new ATOM 37 N SER A 5 4.174 14.707 22.983 1.00 0.00 N ATOM 38 CA SER A 5 3.041 14.969 22.102 1.00 0.00 C ATOM 39 C SER A 5 3.372 16.078 21.108 1.00 0.00 C ATOM 40 O SER A 5 4.304 16.855 21.314 1.00 0.00 O ATOM 41 CB SER A 5 1.809 15.354 22.922 1.00 0.00 C ATOM 42 OG SER A 5 1.138 14.203 23.406 1.00 0.00 O ATOM 0 H SER A 5 4.344 15.433 23.679 1.00 0.00 H new ATOM 0 HA SER A 5 2.827 14.057 21.545 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.108 15.984 23.760 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.129 15.944 22.307 1.00 0.00 H new ATOM 0 HG SER A 5 0.355 14.476 23.928 1.00 0.00 H new ATOM 48 N SER A 6 2.600 16.144 20.027 1.00 0.00 N ATOM 49 CA SER A 6 2.811 17.155 18.998 1.00 0.00 C ATOM 50 C SER A 6 2.728 18.559 19.589 1.00 0.00 C ATOM 51 O SER A 6 1.672 18.987 20.053 1.00 0.00 O ATOM 52 CB SER A 6 1.779 16.998 17.879 1.00 0.00 C ATOM 53 OG SER A 6 1.825 15.695 17.322 1.00 0.00 O ATOM 0 H SER A 6 1.823 15.509 19.842 1.00 0.00 H new ATOM 0 HA SER A 6 3.809 17.013 18.584 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.781 17.195 18.270 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.967 17.737 17.100 1.00 0.00 H new ATOM 0 HG SER A 6 1.155 15.620 16.611 1.00 0.00 H new ATOM 59 N GLY A 7 3.850 19.271 19.569 1.00 0.00 N ATOM 60 CA GLY A 7 3.884 20.619 20.105 1.00 0.00 C ATOM 61 C GLY A 7 3.239 21.628 19.177 1.00 0.00 C ATOM 62 O GLY A 7 2.105 21.442 18.738 1.00 0.00 O ATOM 0 H GLY A 7 4.737 18.938 19.191 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.373 20.637 21.068 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.919 20.908 20.288 1.00 0.00 H new ATOM 66 N MET A 8 3.963 22.702 18.878 1.00 0.00 N ATOM 67 CA MET A 8 3.454 23.746 17.996 1.00 0.00 C ATOM 68 C MET A 8 4.169 23.716 16.650 1.00 0.00 C ATOM 69 O MET A 8 4.529 24.760 16.106 1.00 0.00 O ATOM 70 CB MET A 8 3.622 25.120 18.647 1.00 0.00 C ATOM 71 CG MET A 8 5.073 25.506 18.884 1.00 0.00 C ATOM 72 SD MET A 8 5.695 24.925 20.474 1.00 0.00 S ATOM 73 CE MET A 8 5.644 26.438 21.431 1.00 0.00 C ATOM 0 H MET A 8 4.904 22.872 19.234 1.00 0.00 H new ATOM 0 HA MET A 8 2.393 23.560 17.828 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.153 25.873 18.014 1.00 0.00 H new ATOM 0 HB3 MET A 8 3.092 25.129 19.599 1.00 0.00 H new ATOM 0 HG2 MET A 8 5.690 25.095 18.085 1.00 0.00 H new ATOM 0 HG3 MET A 8 5.169 26.591 18.835 1.00 0.00 H new ATOM 0 HE1 MET A 8 6.000 26.241 22.442 1.00 0.00 H new ATOM 0 HE2 MET A 8 6.281 27.187 20.961 1.00 0.00 H new ATOM 0 HE3 MET A 8 4.619 26.808 21.473 1.00 0.00 H new ATOM 83 N GLU A 9 4.372 22.515 16.118 1.00 0.00 N ATOM 84 CA GLU A 9 5.046 22.352 14.835 1.00 0.00 C ATOM 85 C GLU A 9 4.047 22.418 13.684 1.00 0.00 C ATOM 86 O GLU A 9 3.150 21.581 13.577 1.00 0.00 O ATOM 87 CB GLU A 9 5.799 21.021 14.796 1.00 0.00 C ATOM 88 CG GLU A 9 6.542 20.780 13.492 1.00 0.00 C ATOM 89 CD GLU A 9 7.732 21.704 13.320 1.00 0.00 C ATOM 90 OE1 GLU A 9 7.522 22.932 13.233 1.00 0.00 O ATOM 91 OE2 GLU A 9 8.874 21.200 13.272 1.00 0.00 O ATOM 0 H GLU A 9 4.080 21.641 16.555 1.00 0.00 H new ATOM 0 HA GLU A 9 5.759 23.168 14.721 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.511 20.992 15.621 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.091 20.208 14.957 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.882 19.745 13.458 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.856 20.918 12.656 1.00 0.00 H new ATOM 98 N ARG A 10 4.209 23.418 12.824 1.00 0.00 N ATOM 99 CA ARG A 10 3.321 23.595 11.681 1.00 0.00 C ATOM 100 C ARG A 10 3.773 22.737 10.504 1.00 0.00 C ATOM 101 O ARG A 10 3.868 23.215 9.374 1.00 0.00 O ATOM 102 CB ARG A 10 3.276 25.067 11.266 1.00 0.00 C ATOM 103 CG ARG A 10 4.576 25.567 10.657 1.00 0.00 C ATOM 104 CD ARG A 10 5.410 26.330 11.675 1.00 0.00 C ATOM 105 NE ARG A 10 4.650 27.400 12.314 1.00 0.00 N ATOM 106 CZ ARG A 10 5.053 28.035 13.410 1.00 0.00 C ATOM 107 NH1 ARG A 10 6.203 27.709 13.983 1.00 0.00 N ATOM 108 NH2 ARG A 10 4.306 28.998 13.933 1.00 0.00 N ATOM 0 H ARG A 10 4.947 24.118 12.897 1.00 0.00 H new ATOM 0 HA ARG A 10 2.321 23.278 11.977 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.469 25.209 10.547 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.036 25.675 12.138 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.149 24.722 10.275 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.356 26.213 9.807 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.774 25.640 12.436 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.286 26.752 11.183 1.00 0.00 H new ATOM 0 HE ARG A 10 3.761 27.675 11.897 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.781 26.970 13.583 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.510 28.198 14.824 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.421 29.252 13.494 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.616 29.484 14.774 1.00 0.00 H new ATOM 122 N GLY A 11 4.050 21.465 10.777 1.00 0.00 N ATOM 123 CA GLY A 11 4.490 20.561 9.730 1.00 0.00 C ATOM 124 C GLY A 11 3.371 20.192 8.776 1.00 0.00 C ATOM 125 O GLY A 11 2.365 20.895 8.685 1.00 0.00 O ATOM 0 H GLY A 11 3.978 21.045 11.704 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.302 21.025 9.171 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.892 19.654 10.182 1.00 0.00 H new ATOM 129 N VAL A 12 3.547 19.086 8.059 1.00 0.00 N ATOM 130 CA VAL A 12 2.545 18.625 7.106 1.00 0.00 C ATOM 131 C VAL A 12 1.163 18.570 7.745 1.00 0.00 C ATOM 132 O VAL A 12 1.028 18.275 8.933 1.00 0.00 O ATOM 133 CB VAL A 12 2.898 17.233 6.550 1.00 0.00 C ATOM 134 CG1 VAL A 12 4.216 17.278 5.792 1.00 0.00 C ATOM 135 CG2 VAL A 12 2.955 16.210 7.674 1.00 0.00 C ATOM 0 H VAL A 12 4.375 18.493 8.121 1.00 0.00 H new ATOM 0 HA VAL A 12 2.534 19.343 6.286 1.00 0.00 H new ATOM 0 HB VAL A 12 2.116 16.931 5.853 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.448 16.285 5.407 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.134 17.979 4.962 1.00 0.00 H new ATOM 0 HG13 VAL A 12 5.011 17.602 6.464 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.206 15.232 7.263 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.715 16.506 8.397 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.985 16.158 8.168 1.00 0.00 H new ATOM 145 N ASP A 13 0.137 18.855 6.950 1.00 0.00 N ATOM 146 CA ASP A 13 -1.237 18.836 7.438 1.00 0.00 C ATOM 147 C ASP A 13 -2.056 17.773 6.713 1.00 0.00 C ATOM 148 O ASP A 13 -2.669 16.912 7.343 1.00 0.00 O ATOM 149 CB ASP A 13 -1.885 20.210 7.254 1.00 0.00 C ATOM 150 CG ASP A 13 -2.463 20.396 5.865 1.00 0.00 C ATOM 151 OD1 ASP A 13 -3.566 19.871 5.607 1.00 0.00 O ATOM 152 OD2 ASP A 13 -1.811 21.066 5.036 1.00 0.00 O ATOM 0 H ASP A 13 0.231 19.102 5.965 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.216 18.592 8.500 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.676 20.338 7.993 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -1.144 20.986 7.443 1.00 0.00 H new ATOM 157 N ASN A 14 -2.062 17.840 5.386 1.00 0.00 N ATOM 158 CA ASN A 14 -2.808 16.884 4.576 1.00 0.00 C ATOM 159 C ASN A 14 -1.981 15.627 4.319 1.00 0.00 C ATOM 160 O ASN A 14 -2.497 14.511 4.374 1.00 0.00 O ATOM 161 CB ASN A 14 -3.216 17.520 3.245 1.00 0.00 C ATOM 162 CG ASN A 14 -4.189 18.668 3.428 1.00 0.00 C ATOM 163 OD1 ASN A 14 -3.861 19.824 3.158 1.00 0.00 O ATOM 164 ND2 ASN A 14 -5.394 18.354 3.890 1.00 0.00 N ATOM 0 H ASN A 14 -1.559 18.546 4.849 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.705 16.602 5.126 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.326 17.880 2.729 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.669 16.761 2.607 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.091 19.084 4.034 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.622 17.382 4.100 1.00 0.00 H new ATOM 171 N TRP A 15 -0.697 15.818 4.040 1.00 0.00 N ATOM 172 CA TRP A 15 0.201 14.699 3.776 1.00 0.00 C ATOM 173 C TRP A 15 0.650 14.042 5.076 1.00 0.00 C ATOM 174 O TRP A 15 1.404 14.628 5.852 1.00 0.00 O ATOM 175 CB TRP A 15 1.420 15.174 2.983 1.00 0.00 C ATOM 176 CG TRP A 15 1.068 15.781 1.659 1.00 0.00 C ATOM 177 CD1 TRP A 15 0.200 16.810 1.434 1.00 0.00 C ATOM 178 CD2 TRP A 15 1.576 15.394 0.377 1.00 0.00 C ATOM 179 NE1 TRP A 15 0.136 17.086 0.089 1.00 0.00 N ATOM 180 CE2 TRP A 15 0.972 16.232 -0.580 1.00 0.00 C ATOM 181 CE3 TRP A 15 2.483 14.422 -0.055 1.00 0.00 C ATOM 182 CZ2 TRP A 15 1.246 16.126 -1.941 1.00 0.00 C ATOM 183 CZ3 TRP A 15 2.754 14.318 -1.406 1.00 0.00 C ATOM 184 CH2 TRP A 15 2.138 15.166 -2.336 1.00 0.00 C ATOM 0 H TRP A 15 -0.254 16.736 3.991 1.00 0.00 H new ATOM 0 HA TRP A 15 -0.343 13.960 3.187 1.00 0.00 H new ATOM 0 HB2 TRP A 15 1.967 15.906 3.576 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.090 14.330 2.821 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.355 17.331 2.200 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.440 17.809 -0.341 1.00 0.00 H new ATOM 0 HE3 TRP A 15 2.963 13.764 0.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 0.772 16.778 -2.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 3.453 13.570 -1.751 1.00 0.00 H new ATOM 0 HH2 TRP A 15 2.372 15.060 -3.385 1.00 0.00 H new ATOM 195 N LYS A 16 0.181 12.821 5.309 1.00 0.00 N ATOM 196 CA LYS A 16 0.534 12.082 6.515 1.00 0.00 C ATOM 197 C LYS A 16 1.874 11.372 6.346 1.00 0.00 C ATOM 198 O LYS A 16 2.117 10.331 6.955 1.00 0.00 O ATOM 199 CB LYS A 16 -0.556 11.062 6.852 1.00 0.00 C ATOM 200 CG LYS A 16 -0.535 10.604 8.300 1.00 0.00 C ATOM 201 CD LYS A 16 -1.526 9.479 8.543 1.00 0.00 C ATOM 202 CE LYS A 16 -2.867 10.012 9.024 1.00 0.00 C ATOM 203 NZ LYS A 16 -3.534 10.851 7.990 1.00 0.00 N ATOM 0 H LYS A 16 -0.445 12.322 4.677 1.00 0.00 H new ATOM 0 HA LYS A 16 0.621 12.795 7.335 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.530 11.498 6.632 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.442 10.193 6.203 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.469 10.269 8.562 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.771 11.445 8.952 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.667 8.912 7.623 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.121 8.789 9.283 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.516 9.177 9.288 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.720 10.600 9.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.548 10.928 8.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.108 11.800 7.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.412 10.412 7.055 1.00 0.00 H new ATOM 217 N VAL A 17 2.740 11.944 5.515 1.00 0.00 N ATOM 218 CA VAL A 17 4.056 11.367 5.268 1.00 0.00 C ATOM 219 C VAL A 17 4.826 11.175 6.570 1.00 0.00 C ATOM 220 O VAL A 17 5.662 12.000 6.937 1.00 0.00 O ATOM 221 CB VAL A 17 4.887 12.251 4.319 1.00 0.00 C ATOM 222 CG1 VAL A 17 4.947 13.681 4.837 1.00 0.00 C ATOM 223 CG2 VAL A 17 6.286 11.679 4.147 1.00 0.00 C ATOM 0 H VAL A 17 2.554 12.806 5.002 1.00 0.00 H new ATOM 0 HA VAL A 17 3.893 10.396 4.800 1.00 0.00 H new ATOM 0 HB VAL A 17 4.401 12.263 3.343 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.538 14.291 4.154 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.937 14.086 4.904 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.409 13.691 5.824 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.859 12.316 3.473 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.783 11.636 5.116 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.220 10.675 3.728 1.00 0.00 H new ATOM 233 N ASP A 18 4.538 10.079 7.264 1.00 0.00 N ATOM 234 CA ASP A 18 5.204 9.777 8.526 1.00 0.00 C ATOM 235 C ASP A 18 5.793 8.369 8.505 1.00 0.00 C ATOM 236 O ASP A 18 5.089 7.394 8.242 1.00 0.00 O ATOM 237 CB ASP A 18 4.223 9.916 9.691 1.00 0.00 C ATOM 238 CG ASP A 18 4.851 9.554 11.022 1.00 0.00 C ATOM 239 OD1 ASP A 18 5.580 10.399 11.584 1.00 0.00 O ATOM 240 OD2 ASP A 18 4.613 8.427 11.504 1.00 0.00 O ATOM 0 H ASP A 18 3.848 9.386 6.974 1.00 0.00 H new ATOM 0 HA ASP A 18 6.017 10.490 8.660 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.856 10.941 9.733 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.359 9.275 9.514 1.00 0.00 H new ATOM 245 N CYS A 19 7.088 8.272 8.784 1.00 0.00 N ATOM 246 CA CYS A 19 7.773 6.985 8.796 1.00 0.00 C ATOM 247 C CYS A 19 8.435 6.734 10.148 1.00 0.00 C ATOM 248 O CYS A 19 8.776 7.672 10.869 1.00 0.00 O ATOM 249 CB CYS A 19 8.823 6.931 7.685 1.00 0.00 C ATOM 250 SG CYS A 19 9.212 5.247 7.110 1.00 0.00 S ATOM 0 H CYS A 19 7.685 9.069 9.005 1.00 0.00 H new ATOM 0 HA CYS A 19 7.031 6.206 8.623 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.471 7.520 6.838 1.00 0.00 H new ATOM 0 HB3 CYS A 19 9.739 7.402 8.042 1.00 0.00 H new ATOM 255 N LYS A 20 8.614 5.461 10.486 1.00 0.00 N ATOM 256 CA LYS A 20 9.236 5.085 11.749 1.00 0.00 C ATOM 257 C LYS A 20 10.648 5.653 11.851 1.00 0.00 C ATOM 258 O LYS A 20 11.178 5.834 12.948 1.00 0.00 O ATOM 259 CB LYS A 20 9.277 3.561 11.888 1.00 0.00 C ATOM 260 CG LYS A 20 10.060 2.871 10.784 1.00 0.00 C ATOM 261 CD LYS A 20 9.164 2.496 9.615 1.00 0.00 C ATOM 262 CE LYS A 20 9.681 1.263 8.890 1.00 0.00 C ATOM 263 NZ LYS A 20 8.573 0.465 8.295 1.00 0.00 N ATOM 0 H LYS A 20 8.337 4.672 9.902 1.00 0.00 H new ATOM 0 HA LYS A 20 8.636 5.502 12.558 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.719 3.304 12.851 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.257 3.177 11.893 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.857 3.528 10.436 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.537 1.974 11.180 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.152 2.310 9.976 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.105 3.332 8.918 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.373 1.567 8.104 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.243 0.641 9.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.966 -0.367 7.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.927 0.153 9.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.052 1.050 7.611 1.00 0.00 H new ATOM 277 N CYS A 21 11.253 5.933 10.702 1.00 0.00 N ATOM 278 CA CYS A 21 12.603 6.482 10.661 1.00 0.00 C ATOM 279 C CYS A 21 12.659 7.841 11.353 1.00 0.00 C ATOM 280 O CYS A 21 13.602 8.138 12.085 1.00 0.00 O ATOM 281 CB CYS A 21 13.079 6.614 9.213 1.00 0.00 C ATOM 282 SG CYS A 21 13.001 5.063 8.260 1.00 0.00 S ATOM 0 H CYS A 21 10.829 5.789 9.786 1.00 0.00 H new ATOM 0 HA CYS A 21 13.263 5.796 11.192 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.473 7.368 8.710 1.00 0.00 H new ATOM 0 HB3 CYS A 21 14.107 6.978 9.211 1.00 0.00 H new ATOM 287 N GLY A 22 11.641 8.662 11.114 1.00 0.00 N ATOM 288 CA GLY A 22 11.593 9.980 11.721 1.00 0.00 C ATOM 289 C GLY A 22 11.393 11.082 10.700 1.00 0.00 C ATOM 290 O GLY A 22 11.759 12.233 10.937 1.00 0.00 O ATOM 0 H GLY A 22 10.849 8.438 10.511 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.782 10.012 12.449 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.519 10.159 12.267 1.00 0.00 H new ATOM 294 N THR A 23 10.810 10.729 9.558 1.00 0.00 N ATOM 295 CA THR A 23 10.564 11.696 8.495 1.00 0.00 C ATOM 296 C THR A 23 9.191 12.342 8.647 1.00 0.00 C ATOM 297 O THR A 23 8.168 11.657 8.655 1.00 0.00 O ATOM 298 CB THR A 23 10.659 11.039 7.105 1.00 0.00 C ATOM 299 OG1 THR A 23 11.963 10.479 6.916 1.00 0.00 O ATOM 300 CG2 THR A 23 10.371 12.052 6.007 1.00 0.00 C ATOM 0 H THR A 23 10.500 9.781 9.346 1.00 0.00 H new ATOM 0 HA THR A 23 11.335 12.462 8.580 1.00 0.00 H new ATOM 0 HB THR A 23 9.913 10.246 7.050 1.00 0.00 H new ATOM 0 HG1 THR A 23 12.520 11.110 6.414 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.444 11.565 5.035 1.00 0.00 H new ATOM 0 HG22 THR A 23 9.366 12.454 6.137 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.096 12.864 6.062 1.00 0.00 H new ATOM 308 N LYS A 24 9.176 13.665 8.767 1.00 0.00 N ATOM 309 CA LYS A 24 7.928 14.406 8.916 1.00 0.00 C ATOM 310 C LYS A 24 7.475 14.982 7.579 1.00 0.00 C ATOM 311 O LYS A 24 6.314 15.361 7.417 1.00 0.00 O ATOM 312 CB LYS A 24 8.099 15.532 9.938 1.00 0.00 C ATOM 313 CG LYS A 24 9.039 16.633 9.478 1.00 0.00 C ATOM 314 CD LYS A 24 8.293 17.732 8.742 1.00 0.00 C ATOM 315 CE LYS A 24 9.248 18.658 8.004 1.00 0.00 C ATOM 316 NZ LYS A 24 9.863 19.661 8.917 1.00 0.00 N ATOM 0 H LYS A 24 10.014 14.247 8.764 1.00 0.00 H new ATOM 0 HA LYS A 24 7.164 13.715 9.271 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.123 15.966 10.155 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.475 15.111 10.871 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.554 17.056 10.340 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.803 16.211 8.825 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.595 17.287 8.033 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.701 18.309 9.452 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.033 18.068 7.531 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.712 19.173 7.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.507 20.273 8.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.116 20.241 9.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.396 19.170 9.663 1.00 0.00 H new ATOM 330 N ASP A 25 8.396 15.045 6.624 1.00 0.00 N ATOM 331 CA ASP A 25 8.090 15.573 5.299 1.00 0.00 C ATOM 332 C ASP A 25 8.940 14.891 4.232 1.00 0.00 C ATOM 333 O ASP A 25 9.877 14.157 4.546 1.00 0.00 O ATOM 334 CB ASP A 25 8.320 17.085 5.264 1.00 0.00 C ATOM 335 CG ASP A 25 8.086 17.674 3.887 1.00 0.00 C ATOM 336 OD1 ASP A 25 6.981 17.481 3.338 1.00 0.00 O ATOM 337 OD2 ASP A 25 9.008 18.330 3.358 1.00 0.00 O ATOM 0 H ASP A 25 9.361 14.737 6.742 1.00 0.00 H new ATOM 0 HA ASP A 25 7.041 15.368 5.086 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.655 17.567 5.980 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.340 17.302 5.580 1.00 0.00 H new ATOM 342 N ASP A 26 8.606 15.138 2.970 1.00 0.00 N ATOM 343 CA ASP A 26 9.338 14.547 1.856 1.00 0.00 C ATOM 344 C ASP A 26 10.818 14.914 1.923 1.00 0.00 C ATOM 345 O ASP A 26 11.186 16.079 1.767 1.00 0.00 O ATOM 346 CB ASP A 26 8.745 15.011 0.525 1.00 0.00 C ATOM 347 CG ASP A 26 8.820 16.515 0.350 1.00 0.00 C ATOM 348 OD1 ASP A 26 9.883 17.009 -0.082 1.00 0.00 O ATOM 349 OD2 ASP A 26 7.817 17.198 0.645 1.00 0.00 O ATOM 0 H ASP A 26 7.833 15.743 2.693 1.00 0.00 H new ATOM 0 HA ASP A 26 9.247 13.463 1.927 1.00 0.00 H new ATOM 0 HB2 ASP A 26 9.276 14.526 -0.294 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.704 14.693 0.464 1.00 0.00 H new ATOM 354 N ASP A 27 11.660 13.914 2.157 1.00 0.00 N ATOM 355 CA ASP A 27 13.099 14.132 2.245 1.00 0.00 C ATOM 356 C ASP A 27 13.733 14.141 0.858 1.00 0.00 C ATOM 357 O ASP A 27 14.253 15.161 0.408 1.00 0.00 O ATOM 358 CB ASP A 27 13.748 13.049 3.109 1.00 0.00 C ATOM 359 CG ASP A 27 13.594 13.323 4.592 1.00 0.00 C ATOM 360 OD1 ASP A 27 13.240 14.465 4.952 1.00 0.00 O ATOM 361 OD2 ASP A 27 13.828 12.394 5.394 1.00 0.00 O ATOM 0 H ASP A 27 11.371 12.945 2.289 1.00 0.00 H new ATOM 0 HA ASP A 27 13.267 15.105 2.708 1.00 0.00 H new ATOM 0 HB2 ASP A 27 13.301 12.083 2.872 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.808 12.979 2.863 1.00 0.00 H new ATOM 366 N GLY A 28 13.687 12.995 0.184 1.00 0.00 N ATOM 367 CA GLY A 28 14.262 12.893 -1.145 1.00 0.00 C ATOM 368 C GLY A 28 13.966 11.560 -1.803 1.00 0.00 C ATOM 369 O GLY A 28 13.871 11.473 -3.027 1.00 0.00 O ATOM 0 H GLY A 28 13.262 12.136 0.534 1.00 0.00 H new ATOM 0 HA2 GLY A 28 13.872 13.697 -1.769 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.341 13.032 -1.082 1.00 0.00 H new ATOM 373 N GLU A 29 13.821 10.519 -0.989 1.00 0.00 N ATOM 374 CA GLU A 29 13.536 9.184 -1.501 1.00 0.00 C ATOM 375 C GLU A 29 12.070 9.056 -1.903 1.00 0.00 C ATOM 376 O GLU A 29 11.207 9.758 -1.375 1.00 0.00 O ATOM 377 CB GLU A 29 13.883 8.126 -0.451 1.00 0.00 C ATOM 378 CG GLU A 29 15.350 8.119 -0.056 1.00 0.00 C ATOM 379 CD GLU A 29 15.676 9.164 0.994 1.00 0.00 C ATOM 380 OE1 GLU A 29 14.971 9.208 2.024 1.00 0.00 O ATOM 381 OE2 GLU A 29 16.634 9.937 0.786 1.00 0.00 O ATOM 0 H GLU A 29 13.896 10.574 0.027 1.00 0.00 H new ATOM 0 HA GLU A 29 14.152 9.023 -2.386 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.277 8.297 0.439 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.614 7.142 -0.836 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.616 7.132 0.324 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.962 8.295 -0.941 1.00 0.00 H new ATOM 388 N ARG A 30 11.795 8.154 -2.840 1.00 0.00 N ATOM 389 CA ARG A 30 10.434 7.935 -3.314 1.00 0.00 C ATOM 390 C ARG A 30 9.516 7.532 -2.164 1.00 0.00 C ATOM 391 O ARG A 30 9.937 6.845 -1.233 1.00 0.00 O ATOM 392 CB ARG A 30 10.417 6.856 -4.398 1.00 0.00 C ATOM 393 CG ARG A 30 9.086 6.743 -5.124 1.00 0.00 C ATOM 394 CD ARG A 30 9.050 7.627 -6.361 1.00 0.00 C ATOM 395 NE ARG A 30 8.608 8.984 -6.051 1.00 0.00 N ATOM 396 CZ ARG A 30 8.119 9.823 -6.958 1.00 0.00 C ATOM 397 NH1 ARG A 30 8.011 9.445 -8.225 1.00 0.00 N ATOM 398 NH2 ARG A 30 7.738 11.042 -6.599 1.00 0.00 N ATOM 0 H ARG A 30 12.497 7.563 -3.286 1.00 0.00 H new ATOM 0 HA ARG A 30 10.068 8.871 -3.737 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.201 7.071 -5.125 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.657 5.894 -3.945 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.914 5.706 -5.411 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.277 7.025 -4.450 1.00 0.00 H new ATOM 0 HD2 ARG A 30 10.043 7.663 -6.810 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.381 7.188 -7.101 1.00 0.00 H new ATOM 0 HE ARG A 30 8.679 9.305 -5.085 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.304 8.509 -8.505 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.635 10.091 -8.920 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.820 11.336 -5.626 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.363 11.685 -7.296 1.00 0.00 H new ATOM 412 N MET A 31 8.261 7.963 -2.236 1.00 0.00 N ATOM 413 CA MET A 31 7.284 7.646 -1.201 1.00 0.00 C ATOM 414 C MET A 31 5.919 7.351 -1.814 1.00 0.00 C ATOM 415 O MET A 31 5.582 7.867 -2.881 1.00 0.00 O ATOM 416 CB MET A 31 7.171 8.802 -0.205 1.00 0.00 C ATOM 417 CG MET A 31 8.513 9.385 0.205 1.00 0.00 C ATOM 418 SD MET A 31 8.403 11.124 0.667 1.00 0.00 S ATOM 419 CE MET A 31 9.001 11.065 2.355 1.00 0.00 C ATOM 0 H MET A 31 7.897 8.532 -3.000 1.00 0.00 H new ATOM 0 HA MET A 31 7.626 6.755 -0.674 1.00 0.00 H new ATOM 0 HB2 MET A 31 6.561 9.591 -0.645 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.648 8.453 0.686 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.911 8.815 1.044 1.00 0.00 H new ATOM 0 HG3 MET A 31 9.219 9.276 -0.618 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.796 12.016 2.847 1.00 0.00 H new ATOM 0 HE2 MET A 31 8.496 10.262 2.892 1.00 0.00 H new ATOM 0 HE3 MET A 31 10.075 10.882 2.354 1.00 0.00 H new ATOM 429 N LEU A 32 5.137 6.520 -1.135 1.00 0.00 N ATOM 430 CA LEU A 32 3.808 6.156 -1.613 1.00 0.00 C ATOM 431 C LEU A 32 2.794 6.179 -0.474 1.00 0.00 C ATOM 432 O LEU A 32 2.987 5.532 0.555 1.00 0.00 O ATOM 433 CB LEU A 32 3.838 4.769 -2.257 1.00 0.00 C ATOM 434 CG LEU A 32 3.841 3.582 -1.294 1.00 0.00 C ATOM 435 CD1 LEU A 32 3.724 2.273 -2.059 1.00 0.00 C ATOM 436 CD2 LEU A 32 5.101 3.591 -0.440 1.00 0.00 C ATOM 0 H LEU A 32 5.400 6.085 -0.251 1.00 0.00 H new ATOM 0 HA LEU A 32 3.504 6.890 -2.360 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.973 4.676 -2.913 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.725 4.702 -2.887 1.00 0.00 H new ATOM 0 HG LEU A 32 2.978 3.672 -0.635 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.728 1.439 -1.357 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.793 2.265 -2.626 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.567 2.175 -2.743 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.086 2.739 0.240 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.978 3.526 -1.084 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.143 4.515 0.137 1.00 0.00 H new ATOM 448 N ALA A 33 1.712 6.926 -0.666 1.00 0.00 N ATOM 449 CA ALA A 33 0.666 7.029 0.344 1.00 0.00 C ATOM 450 C ALA A 33 -0.339 5.890 0.211 1.00 0.00 C ATOM 451 O ALA A 33 -0.742 5.530 -0.896 1.00 0.00 O ATOM 452 CB ALA A 33 -0.039 8.373 0.237 1.00 0.00 C ATOM 0 H ALA A 33 1.537 7.469 -1.512 1.00 0.00 H new ATOM 0 HA ALA A 33 1.133 6.953 1.326 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -0.818 8.437 0.997 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.683 9.176 0.389 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.488 8.471 -0.752 1.00 0.00 H new ATOM 458 N CYS A 34 -0.741 5.327 1.345 1.00 0.00 N ATOM 459 CA CYS A 34 -1.699 4.228 1.356 1.00 0.00 C ATOM 460 C CYS A 34 -3.036 4.665 0.765 1.00 0.00 C ATOM 461 O CYS A 34 -3.814 5.364 1.414 1.00 0.00 O ATOM 462 CB CYS A 34 -1.903 3.716 2.783 1.00 0.00 C ATOM 463 SG CYS A 34 -3.394 2.691 3.000 1.00 0.00 S ATOM 0 H CYS A 34 -0.418 5.614 2.269 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.296 3.422 0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.029 3.134 3.077 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.960 4.569 3.459 1.00 0.00 H new ATOM 468 N ASP A 35 -3.295 4.248 -0.470 1.00 0.00 N ATOM 469 CA ASP A 35 -4.538 4.595 -1.149 1.00 0.00 C ATOM 470 C ASP A 35 -5.695 4.674 -0.157 1.00 0.00 C ATOM 471 O ASP A 35 -6.568 5.533 -0.274 1.00 0.00 O ATOM 472 CB ASP A 35 -4.852 3.569 -2.238 1.00 0.00 C ATOM 473 CG ASP A 35 -6.166 3.853 -2.940 1.00 0.00 C ATOM 474 OD1 ASP A 35 -6.386 5.016 -3.340 1.00 0.00 O ATOM 475 OD2 ASP A 35 -6.974 2.913 -3.089 1.00 0.00 O ATOM 0 H ASP A 35 -2.661 3.669 -1.021 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.411 5.575 -1.610 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.046 3.563 -2.971 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.888 2.573 -1.796 1.00 0.00 H new ATOM 480 N GLY A 36 -5.695 3.770 0.818 1.00 0.00 N ATOM 481 CA GLY A 36 -6.749 3.754 1.814 1.00 0.00 C ATOM 482 C GLY A 36 -6.710 4.968 2.720 1.00 0.00 C ATOM 483 O GLY A 36 -7.470 5.918 2.531 1.00 0.00 O ATOM 0 H GLY A 36 -4.984 3.049 0.935 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.716 3.709 1.314 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.660 2.851 2.418 1.00 0.00 H new ATOM 487 N CYS A 37 -5.823 4.938 3.709 1.00 0.00 N ATOM 488 CA CYS A 37 -5.688 6.044 4.650 1.00 0.00 C ATOM 489 C CYS A 37 -5.059 7.259 3.975 1.00 0.00 C ATOM 490 O CYS A 37 -5.710 8.287 3.792 1.00 0.00 O ATOM 491 CB CYS A 37 -4.841 5.618 5.851 1.00 0.00 C ATOM 492 SG CYS A 37 -5.128 3.903 6.393 1.00 0.00 S ATOM 0 H CYS A 37 -5.187 4.159 3.880 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.685 6.318 4.996 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.787 5.736 5.599 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.047 6.290 6.684 1.00 0.00 H new ATOM 497 N GLY A 38 -3.788 7.133 3.607 1.00 0.00 N ATOM 498 CA GLY A 38 -3.092 8.228 2.956 1.00 0.00 C ATOM 499 C GLY A 38 -1.817 8.615 3.678 1.00 0.00 C ATOM 500 O GLY A 38 -1.578 9.793 3.943 1.00 0.00 O ATOM 0 H GLY A 38 -3.228 6.292 3.748 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -2.854 7.945 1.931 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.752 9.093 2.902 1.00 0.00 H new ATOM 504 N VAL A 39 -0.995 7.621 4.000 1.00 0.00 N ATOM 505 CA VAL A 39 0.263 7.863 4.697 1.00 0.00 C ATOM 506 C VAL A 39 1.449 7.366 3.879 1.00 0.00 C ATOM 507 O VAL A 39 1.609 6.164 3.666 1.00 0.00 O ATOM 508 CB VAL A 39 0.281 7.179 6.076 1.00 0.00 C ATOM 509 CG1 VAL A 39 -0.050 5.700 5.943 1.00 0.00 C ATOM 510 CG2 VAL A 39 1.631 7.373 6.749 1.00 0.00 C ATOM 0 H VAL A 39 -1.178 6.640 3.789 1.00 0.00 H new ATOM 0 HA VAL A 39 0.347 8.941 4.834 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.481 7.642 6.702 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.032 5.233 6.928 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.042 5.587 5.505 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.687 5.219 5.300 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.626 6.883 7.723 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.413 6.937 6.128 1.00 0.00 H new ATOM 0 HG23 VAL A 39 1.823 8.438 6.880 1.00 0.00 H new ATOM 520 N TRP A 40 2.278 8.297 3.423 1.00 0.00 N ATOM 521 CA TRP A 40 3.452 7.953 2.628 1.00 0.00 C ATOM 522 C TRP A 40 4.442 7.131 3.446 1.00 0.00 C ATOM 523 O TRP A 40 4.488 7.239 4.672 1.00 0.00 O ATOM 524 CB TRP A 40 4.130 9.221 2.107 1.00 0.00 C ATOM 525 CG TRP A 40 3.170 10.208 1.516 1.00 0.00 C ATOM 526 CD1 TRP A 40 2.352 11.064 2.197 1.00 0.00 C ATOM 527 CD2 TRP A 40 2.927 10.440 0.124 1.00 0.00 C ATOM 528 NE1 TRP A 40 1.615 11.814 1.312 1.00 0.00 N ATOM 529 CE2 TRP A 40 1.950 11.451 0.035 1.00 0.00 C ATOM 530 CE3 TRP A 40 3.441 9.895 -1.055 1.00 0.00 C ATOM 531 CZ2 TRP A 40 1.478 11.924 -1.187 1.00 0.00 C ATOM 532 CZ3 TRP A 40 2.972 10.365 -2.266 1.00 0.00 C ATOM 533 CH2 TRP A 40 1.999 11.371 -2.325 1.00 0.00 C ATOM 0 H TRP A 40 2.160 9.296 3.590 1.00 0.00 H new ATOM 0 HA TRP A 40 3.123 7.352 1.781 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.672 9.697 2.924 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.868 8.946 1.353 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.293 11.140 3.273 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.930 12.526 1.565 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.192 9.120 -1.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 0.728 12.699 -1.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 3.362 9.950 -3.183 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.653 11.717 -3.288 1.00 0.00 H new ATOM 544 N HIS A 41 5.232 6.311 2.762 1.00 0.00 N ATOM 545 CA HIS A 41 6.223 5.472 3.427 1.00 0.00 C ATOM 546 C HIS A 41 7.388 5.163 2.492 1.00 0.00 C ATOM 547 O HIS A 41 7.188 4.809 1.329 1.00 0.00 O ATOM 548 CB HIS A 41 5.580 4.171 3.907 1.00 0.00 C ATOM 549 CG HIS A 41 5.012 4.257 5.290 1.00 0.00 C ATOM 550 ND1 HIS A 41 5.789 4.192 6.428 1.00 0.00 N ATOM 551 CD2 HIS A 41 3.736 4.408 5.716 1.00 0.00 C ATOM 552 CE1 HIS A 41 5.015 4.296 7.493 1.00 0.00 C ATOM 553 NE2 HIS A 41 3.765 4.428 7.089 1.00 0.00 N ATOM 0 H HIS A 41 5.206 6.209 1.747 1.00 0.00 H new ATOM 0 HA HIS A 41 6.607 6.018 4.289 1.00 0.00 H new ATOM 0 HB2 HIS A 41 4.787 3.891 3.214 1.00 0.00 H new ATOM 0 HB3 HIS A 41 6.324 3.375 3.878 1.00 0.00 H new ATOM 0 HD1 HIS A 41 6.803 4.081 6.444 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.859 4.496 5.092 1.00 0.00 H new ATOM 0 HE1 HIS A 41 5.348 4.276 8.520 1.00 0.00 H new ATOM 562 N HIS A 42 8.606 5.298 3.007 1.00 0.00 N ATOM 563 CA HIS A 42 9.804 5.033 2.218 1.00 0.00 C ATOM 564 C HIS A 42 9.679 3.711 1.468 1.00 0.00 C ATOM 565 O HIS A 42 9.863 2.638 2.043 1.00 0.00 O ATOM 566 CB HIS A 42 11.039 5.007 3.120 1.00 0.00 C ATOM 567 CG HIS A 42 11.526 6.369 3.508 1.00 0.00 C ATOM 568 ND1 HIS A 42 11.872 6.704 4.800 1.00 0.00 N ATOM 569 CD2 HIS A 42 11.726 7.482 2.766 1.00 0.00 C ATOM 570 CE1 HIS A 42 12.262 7.965 4.836 1.00 0.00 C ATOM 571 NE2 HIS A 42 12.183 8.461 3.614 1.00 0.00 N ATOM 0 H HIS A 42 8.789 5.589 3.967 1.00 0.00 H new ATOM 0 HA HIS A 42 9.913 5.835 1.488 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.807 4.442 4.023 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.841 4.475 2.608 1.00 0.00 H new ATOM 0 HD2 HIS A 42 11.558 7.582 1.704 1.00 0.00 H new ATOM 0 HE1 HIS A 42 12.590 8.500 5.715 1.00 0.00 H new ATOM 0 HE2 HIS A 42 12.422 9.415 3.344 1.00 0.00 H new ATOM 579 N THR A 43 9.364 3.795 0.179 1.00 0.00 N ATOM 580 CA THR A 43 9.212 2.605 -0.650 1.00 0.00 C ATOM 581 C THR A 43 10.233 1.538 -0.272 1.00 0.00 C ATOM 582 O THR A 43 9.939 0.343 -0.309 1.00 0.00 O ATOM 583 CB THR A 43 9.365 2.940 -2.146 1.00 0.00 C ATOM 584 OG1 THR A 43 10.676 3.457 -2.400 1.00 0.00 O ATOM 585 CG2 THR A 43 8.320 3.955 -2.583 1.00 0.00 C ATOM 0 H THR A 43 9.209 4.675 -0.314 1.00 0.00 H new ATOM 0 HA THR A 43 8.207 2.221 -0.472 1.00 0.00 H new ATOM 0 HB THR A 43 9.219 2.024 -2.718 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.766 3.666 -3.353 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.448 4.176 -3.643 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.323 3.546 -2.415 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.439 4.871 -2.005 1.00 0.00 H new ATOM 593 N ARG A 44 11.434 1.977 0.091 1.00 0.00 N ATOM 594 CA ARG A 44 12.499 1.058 0.475 1.00 0.00 C ATOM 595 C ARG A 44 12.216 0.439 1.841 1.00 0.00 C ATOM 596 O ARG A 44 12.353 -0.771 2.026 1.00 0.00 O ATOM 597 CB ARG A 44 13.844 1.786 0.502 1.00 0.00 C ATOM 598 CG ARG A 44 13.917 2.894 1.540 1.00 0.00 C ATOM 599 CD ARG A 44 15.250 3.623 1.485 1.00 0.00 C ATOM 600 NE ARG A 44 16.294 2.910 2.217 1.00 0.00 N ATOM 601 CZ ARG A 44 17.593 3.111 2.026 1.00 0.00 C ATOM 602 NH1 ARG A 44 18.006 4.000 1.133 1.00 0.00 N ATOM 603 NH2 ARG A 44 18.483 2.423 2.731 1.00 0.00 N ATOM 0 H ARG A 44 11.694 2.963 0.127 1.00 0.00 H new ATOM 0 HA ARG A 44 12.541 0.259 -0.265 1.00 0.00 H new ATOM 0 HB2 ARG A 44 14.635 1.063 0.699 1.00 0.00 H new ATOM 0 HB3 ARG A 44 14.038 2.210 -0.483 1.00 0.00 H new ATOM 0 HG2 ARG A 44 13.106 3.603 1.374 1.00 0.00 H new ATOM 0 HG3 ARG A 44 13.773 2.472 2.535 1.00 0.00 H new ATOM 0 HD2 ARG A 44 15.554 3.744 0.445 1.00 0.00 H new ATOM 0 HD3 ARG A 44 15.134 4.623 1.902 1.00 0.00 H new ATOM 0 HE ARG A 44 16.010 2.220 2.913 1.00 0.00 H new ATOM 0 HH11 ARG A 44 17.325 4.532 0.590 1.00 0.00 H new ATOM 0 HH12 ARG A 44 19.004 4.152 0.989 1.00 0.00 H new ATOM 0 HH21 ARG A 44 18.169 1.739 3.420 1.00 0.00 H new ATOM 0 HH22 ARG A 44 19.480 2.578 2.584 1.00 0.00 H new ATOM 617 N CYS A 45 11.822 1.276 2.794 1.00 0.00 N ATOM 618 CA CYS A 45 11.521 0.812 4.143 1.00 0.00 C ATOM 619 C CYS A 45 10.523 -0.341 4.112 1.00 0.00 C ATOM 620 O CYS A 45 10.635 -1.295 4.883 1.00 0.00 O ATOM 621 CB CYS A 45 10.964 1.960 4.987 1.00 0.00 C ATOM 622 SG CYS A 45 12.241 3.057 5.685 1.00 0.00 S ATOM 0 H CYS A 45 11.704 2.280 2.657 1.00 0.00 H new ATOM 0 HA CYS A 45 12.448 0.455 4.593 1.00 0.00 H new ATOM 0 HB2 CYS A 45 10.287 2.553 4.373 1.00 0.00 H new ATOM 0 HB3 CYS A 45 10.372 1.544 5.802 1.00 0.00 H new ATOM 627 N ILE A 46 9.547 -0.247 3.215 1.00 0.00 N ATOM 628 CA ILE A 46 8.530 -1.283 3.082 1.00 0.00 C ATOM 629 C ILE A 46 9.085 -2.509 2.366 1.00 0.00 C ATOM 630 O ILE A 46 8.641 -3.633 2.602 1.00 0.00 O ATOM 631 CB ILE A 46 7.298 -0.767 2.314 1.00 0.00 C ATOM 632 CG1 ILE A 46 7.717 -0.200 0.956 1.00 0.00 C ATOM 633 CG2 ILE A 46 6.567 0.287 3.132 1.00 0.00 C ATOM 634 CD1 ILE A 46 6.549 0.160 0.065 1.00 0.00 C ATOM 0 H ILE A 46 9.439 0.536 2.570 1.00 0.00 H new ATOM 0 HA ILE A 46 8.228 -1.561 4.092 1.00 0.00 H new ATOM 0 HB ILE A 46 6.618 -1.602 2.144 1.00 0.00 H new ATOM 0 HG12 ILE A 46 8.329 0.688 1.115 1.00 0.00 H new ATOM 0 HG13 ILE A 46 8.343 -0.931 0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.699 0.642 2.576 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.240 -0.148 4.077 1.00 0.00 H new ATOM 0 HG23 ILE A 46 7.237 1.123 3.330 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.921 0.555 -0.880 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.948 -0.730 -0.125 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.935 0.914 0.557 1.00 0.00 H new ATOM 646 N GLY A 47 10.060 -2.286 1.489 1.00 0.00 N ATOM 647 CA GLY A 47 10.661 -3.383 0.753 1.00 0.00 C ATOM 648 C GLY A 47 11.064 -2.985 -0.653 1.00 0.00 C ATOM 649 O GLY A 47 12.159 -3.316 -1.109 1.00 0.00 O ATOM 0 H GLY A 47 10.444 -1.365 1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.538 -3.741 1.292 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.956 -4.213 0.705 1.00 0.00 H new ATOM 653 N ILE A 48 10.178 -2.274 -1.342 1.00 0.00 N ATOM 654 CA ILE A 48 10.448 -1.831 -2.704 1.00 0.00 C ATOM 655 C ILE A 48 11.939 -1.595 -2.920 1.00 0.00 C ATOM 656 O ILE A 48 12.634 -1.102 -2.034 1.00 0.00 O ATOM 657 CB ILE A 48 9.680 -0.539 -3.039 1.00 0.00 C ATOM 658 CG1 ILE A 48 8.213 -0.669 -2.624 1.00 0.00 C ATOM 659 CG2 ILE A 48 9.791 -0.226 -4.523 1.00 0.00 C ATOM 660 CD1 ILE A 48 7.493 -1.813 -3.302 1.00 0.00 C ATOM 0 H ILE A 48 9.267 -1.992 -0.979 1.00 0.00 H new ATOM 0 HA ILE A 48 10.109 -2.627 -3.368 1.00 0.00 H new ATOM 0 HB ILE A 48 10.124 0.285 -2.480 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.160 -0.806 -1.544 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.695 0.262 -2.853 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.243 0.690 -4.744 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.840 -0.095 -4.790 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.370 -1.049 -5.101 1.00 0.00 H new ATOM 0 HD11 ILE A 48 6.458 -1.845 -2.961 1.00 0.00 H new ATOM 0 HD12 ILE A 48 7.514 -1.667 -4.382 1.00 0.00 H new ATOM 0 HD13 ILE A 48 7.987 -2.752 -3.053 1.00 0.00 H new ATOM 672 N ASN A 49 12.422 -1.949 -4.107 1.00 0.00 N ATOM 673 CA ASN A 49 13.831 -1.774 -4.441 1.00 0.00 C ATOM 674 C ASN A 49 14.048 -0.485 -5.228 1.00 0.00 C ATOM 675 O ASN A 49 13.199 -0.081 -6.022 1.00 0.00 O ATOM 676 CB ASN A 49 14.338 -2.970 -5.249 1.00 0.00 C ATOM 677 CG ASN A 49 15.806 -2.846 -5.607 1.00 0.00 C ATOM 678 OD1 ASN A 49 16.646 -2.584 -4.747 1.00 0.00 O ATOM 679 ND2 ASN A 49 16.121 -3.033 -6.884 1.00 0.00 N ATOM 0 H ASN A 49 11.859 -2.358 -4.853 1.00 0.00 H new ATOM 0 HA ASN A 49 14.394 -1.709 -3.510 1.00 0.00 H new ATOM 0 HB2 ASN A 49 14.183 -3.884 -4.676 1.00 0.00 H new ATOM 0 HB3 ASN A 49 13.751 -3.063 -6.163 1.00 0.00 H new ATOM 0 HD21 ASN A 49 17.093 -2.961 -7.185 1.00 0.00 H new ATOM 0 HD22 ASN A 49 15.391 -3.249 -7.563 1.00 0.00 H new ATOM 686 N ASN A 50 15.190 0.156 -5.001 1.00 0.00 N ATOM 687 CA ASN A 50 15.518 1.399 -5.689 1.00 0.00 C ATOM 688 C ASN A 50 15.230 1.286 -7.183 1.00 0.00 C ATOM 689 O ASN A 50 14.809 2.252 -7.819 1.00 0.00 O ATOM 690 CB ASN A 50 16.990 1.756 -5.468 1.00 0.00 C ATOM 691 CG ASN A 50 17.258 3.237 -5.645 1.00 0.00 C ATOM 692 OD1 ASN A 50 17.802 3.663 -6.664 1.00 0.00 O ATOM 693 ND2 ASN A 50 16.878 4.031 -4.650 1.00 0.00 N ATOM 0 H ASN A 50 15.903 -0.165 -4.346 1.00 0.00 H new ATOM 0 HA ASN A 50 14.893 2.190 -5.275 1.00 0.00 H new ATOM 0 HB2 ASN A 50 17.288 1.453 -4.464 1.00 0.00 H new ATOM 0 HB3 ASN A 50 17.607 1.192 -6.167 1.00 0.00 H new ATOM 0 HD21 ASN A 50 17.034 5.037 -4.712 1.00 0.00 H new ATOM 0 HD22 ASN A 50 16.430 3.635 -3.824 1.00 0.00 H new ATOM 700 N ALA A 51 15.461 0.100 -7.737 1.00 0.00 N ATOM 701 CA ALA A 51 15.224 -0.140 -9.155 1.00 0.00 C ATOM 702 C ALA A 51 13.752 -0.440 -9.423 1.00 0.00 C ATOM 703 O ALA A 51 13.157 0.105 -10.353 1.00 0.00 O ATOM 704 CB ALA A 51 16.096 -1.285 -9.649 1.00 0.00 C ATOM 0 H ALA A 51 15.812 -0.709 -7.225 1.00 0.00 H new ATOM 0 HA ALA A 51 15.488 0.766 -9.701 1.00 0.00 H new ATOM 0 HB1 ALA A 51 15.909 -1.454 -10.710 1.00 0.00 H new ATOM 0 HB2 ALA A 51 17.146 -1.033 -9.501 1.00 0.00 H new ATOM 0 HB3 ALA A 51 15.859 -2.190 -9.090 1.00 0.00 H new ATOM 710 N ASP A 52 13.172 -1.309 -8.603 1.00 0.00 N ATOM 711 CA ASP A 52 11.770 -1.681 -8.752 1.00 0.00 C ATOM 712 C ASP A 52 10.888 -0.441 -8.862 1.00 0.00 C ATOM 713 O ASP A 52 11.319 0.669 -8.553 1.00 0.00 O ATOM 714 CB ASP A 52 11.320 -2.539 -7.568 1.00 0.00 C ATOM 715 CG ASP A 52 10.096 -3.374 -7.891 1.00 0.00 C ATOM 716 OD1 ASP A 52 10.174 -4.206 -8.818 1.00 0.00 O ATOM 717 OD2 ASP A 52 9.060 -3.195 -7.216 1.00 0.00 O ATOM 0 H ASP A 52 13.651 -1.769 -7.829 1.00 0.00 H new ATOM 0 HA ASP A 52 11.668 -2.260 -9.670 1.00 0.00 H new ATOM 0 HB2 ASP A 52 12.136 -3.196 -7.268 1.00 0.00 H new ATOM 0 HB3 ASP A 52 11.102 -1.893 -6.717 1.00 0.00 H new ATOM 722 N ALA A 53 9.650 -0.639 -9.305 1.00 0.00 N ATOM 723 CA ALA A 53 8.707 0.462 -9.455 1.00 0.00 C ATOM 724 C ALA A 53 7.708 0.490 -8.303 1.00 0.00 C ATOM 725 O ALA A 53 7.783 -0.325 -7.383 1.00 0.00 O ATOM 726 CB ALA A 53 7.979 0.355 -10.786 1.00 0.00 C ATOM 0 H ALA A 53 9.277 -1.552 -9.566 1.00 0.00 H new ATOM 0 HA ALA A 53 9.270 1.395 -9.435 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.278 1.184 -10.885 1.00 0.00 H new ATOM 0 HB2 ALA A 53 8.702 0.393 -11.600 1.00 0.00 H new ATOM 0 HB3 ALA A 53 7.434 -0.588 -10.828 1.00 0.00 H new ATOM 732 N LEU A 54 6.773 1.432 -8.360 1.00 0.00 N ATOM 733 CA LEU A 54 5.759 1.567 -7.321 1.00 0.00 C ATOM 734 C LEU A 54 4.539 0.706 -7.636 1.00 0.00 C ATOM 735 O LEU A 54 4.103 0.600 -8.782 1.00 0.00 O ATOM 736 CB LEU A 54 5.340 3.031 -7.176 1.00 0.00 C ATOM 737 CG LEU A 54 6.362 3.959 -6.519 1.00 0.00 C ATOM 738 CD1 LEU A 54 5.931 5.411 -6.660 1.00 0.00 C ATOM 739 CD2 LEU A 54 6.547 3.596 -5.053 1.00 0.00 C ATOM 0 H LEU A 54 6.696 2.114 -9.115 1.00 0.00 H new ATOM 0 HA LEU A 54 6.190 1.224 -6.380 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.108 3.422 -8.167 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.418 3.069 -6.595 1.00 0.00 H new ATOM 0 HG LEU A 54 7.318 3.834 -7.027 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.670 6.057 -6.187 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.850 5.665 -7.717 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.964 5.552 -6.178 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.278 4.267 -4.601 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.595 3.693 -4.531 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.901 2.568 -4.975 1.00 0.00 H new ATOM 751 N PRO A 55 3.974 0.077 -6.595 1.00 0.00 N ATOM 752 CA PRO A 55 2.795 -0.784 -6.735 1.00 0.00 C ATOM 753 C PRO A 55 1.535 0.009 -7.066 1.00 0.00 C ATOM 754 O PRO A 55 1.160 0.928 -6.339 1.00 0.00 O ATOM 755 CB PRO A 55 2.669 -1.439 -5.357 1.00 0.00 C ATOM 756 CG PRO A 55 3.326 -0.484 -4.422 1.00 0.00 C ATOM 757 CD PRO A 55 4.442 0.157 -5.201 1.00 0.00 C ATOM 0 HA PRO A 55 2.905 -1.497 -7.552 1.00 0.00 H new ATOM 0 HB2 PRO A 55 1.625 -1.600 -5.089 1.00 0.00 H new ATOM 0 HB3 PRO A 55 3.157 -2.413 -5.336 1.00 0.00 H new ATOM 0 HG2 PRO A 55 2.618 0.265 -4.067 1.00 0.00 H new ATOM 0 HG3 PRO A 55 3.711 -1.001 -3.543 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.607 1.189 -4.891 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.385 -0.372 -5.062 1.00 0.00 H new ATOM 765 N SER A 56 0.886 -0.355 -8.167 1.00 0.00 N ATOM 766 CA SER A 56 -0.331 0.325 -8.596 1.00 0.00 C ATOM 767 C SER A 56 -1.208 0.678 -7.398 1.00 0.00 C ATOM 768 O SER A 56 -1.774 1.769 -7.328 1.00 0.00 O ATOM 769 CB SER A 56 -1.114 -0.554 -9.574 1.00 0.00 C ATOM 770 OG SER A 56 -0.363 -0.802 -10.750 1.00 0.00 O ATOM 0 H SER A 56 1.182 -1.116 -8.778 1.00 0.00 H new ATOM 0 HA SER A 56 -0.043 1.249 -9.098 1.00 0.00 H new ATOM 0 HB2 SER A 56 -1.368 -1.499 -9.095 1.00 0.00 H new ATOM 0 HB3 SER A 56 -2.053 -0.066 -9.835 1.00 0.00 H new ATOM 0 HG SER A 56 -0.884 -1.367 -11.358 1.00 0.00 H new ATOM 776 N LYS A 57 -1.315 -0.254 -6.457 1.00 0.00 N ATOM 777 CA LYS A 57 -2.121 -0.044 -5.260 1.00 0.00 C ATOM 778 C LYS A 57 -1.411 -0.587 -4.024 1.00 0.00 C ATOM 779 O LYS A 57 -0.797 -1.653 -4.067 1.00 0.00 O ATOM 780 CB LYS A 57 -3.486 -0.718 -5.415 1.00 0.00 C ATOM 781 CG LYS A 57 -3.401 -2.213 -5.668 1.00 0.00 C ATOM 782 CD LYS A 57 -4.723 -2.769 -6.170 1.00 0.00 C ATOM 783 CE LYS A 57 -4.676 -4.284 -6.302 1.00 0.00 C ATOM 784 NZ LYS A 57 -4.732 -4.959 -4.976 1.00 0.00 N ATOM 0 H LYS A 57 -0.853 -1.163 -6.500 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.265 1.029 -5.132 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.072 -0.543 -4.513 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.022 -0.248 -6.240 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.619 -2.415 -6.400 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.116 -2.723 -4.748 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.522 -2.487 -5.484 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -4.962 -2.326 -7.137 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.511 -4.621 -6.916 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.762 -4.575 -6.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.766 -5.989 -5.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.886 -4.710 -4.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.583 -4.649 -4.464 1.00 0.00 H new ATOM 798 N PHE A 58 -1.500 0.152 -2.923 1.00 0.00 N ATOM 799 CA PHE A 58 -0.866 -0.256 -1.675 1.00 0.00 C ATOM 800 C PHE A 58 -1.790 -0.001 -0.488 1.00 0.00 C ATOM 801 O PHE A 58 -2.556 0.964 -0.477 1.00 0.00 O ATOM 802 CB PHE A 58 0.453 0.494 -1.479 1.00 0.00 C ATOM 803 CG PHE A 58 1.072 0.275 -0.128 1.00 0.00 C ATOM 804 CD1 PHE A 58 1.420 -0.999 0.291 1.00 0.00 C ATOM 805 CD2 PHE A 58 1.306 1.343 0.723 1.00 0.00 C ATOM 806 CE1 PHE A 58 1.989 -1.204 1.533 1.00 0.00 C ATOM 807 CE2 PHE A 58 1.876 1.145 1.967 1.00 0.00 C ATOM 808 CZ PHE A 58 2.218 -0.130 2.372 1.00 0.00 C ATOM 0 H PHE A 58 -2.005 1.037 -2.870 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.663 -1.325 -1.732 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.158 0.180 -2.248 1.00 0.00 H new ATOM 0 HB3 PHE A 58 0.280 1.561 -1.622 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.244 -1.842 -0.361 1.00 0.00 H new ATOM 0 HD2 PHE A 58 1.040 2.342 0.411 1.00 0.00 H new ATOM 0 HE1 PHE A 58 2.255 -2.202 1.848 1.00 0.00 H new ATOM 0 HE2 PHE A 58 2.053 1.986 2.621 1.00 0.00 H new ATOM 0 HZ PHE A 58 2.664 -0.288 3.343 1.00 0.00 H new ATOM 818 N LEU A 59 -1.714 -0.874 0.511 1.00 0.00 N ATOM 819 CA LEU A 59 -2.543 -0.746 1.704 1.00 0.00 C ATOM 820 C LEU A 59 -1.744 -1.074 2.961 1.00 0.00 C ATOM 821 O LEU A 59 -1.449 -2.238 3.236 1.00 0.00 O ATOM 822 CB LEU A 59 -3.761 -1.667 1.605 1.00 0.00 C ATOM 823 CG LEU A 59 -4.943 -1.132 0.796 1.00 0.00 C ATOM 824 CD1 LEU A 59 -5.981 -2.223 0.584 1.00 0.00 C ATOM 825 CD2 LEU A 59 -5.564 0.071 1.490 1.00 0.00 C ATOM 0 H LEU A 59 -1.087 -1.678 0.518 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.882 0.288 1.771 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -3.442 -2.611 1.164 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -4.108 -1.888 2.615 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.577 -0.813 -0.180 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.815 -1.824 0.006 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -5.530 -3.055 0.043 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -6.343 -2.573 1.551 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -6.404 0.438 0.900 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.916 -0.221 2.479 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.818 0.859 1.589 1.00 0.00 H new ATOM 837 N CYS A 60 -1.398 -0.042 3.722 1.00 0.00 N ATOM 838 CA CYS A 60 -0.634 -0.219 4.951 1.00 0.00 C ATOM 839 C CYS A 60 -1.172 -1.396 5.760 1.00 0.00 C ATOM 840 O CYS A 60 -2.351 -1.739 5.670 1.00 0.00 O ATOM 841 CB CYS A 60 -0.680 1.057 5.794 1.00 0.00 C ATOM 842 SG CYS A 60 -2.284 1.354 6.605 1.00 0.00 S ATOM 0 H CYS A 60 -1.635 0.927 3.509 1.00 0.00 H new ATOM 0 HA CYS A 60 0.400 -0.429 4.679 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.097 1.004 6.557 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.443 1.909 5.157 1.00 0.00 H new ATOM 847 N PHE A 61 -0.298 -2.011 6.551 1.00 0.00 N ATOM 848 CA PHE A 61 -0.684 -3.150 7.376 1.00 0.00 C ATOM 849 C PHE A 61 -2.066 -2.936 7.987 1.00 0.00 C ATOM 850 O PHE A 61 -2.959 -3.770 7.838 1.00 0.00 O ATOM 851 CB PHE A 61 0.346 -3.377 8.484 1.00 0.00 C ATOM 852 CG PHE A 61 1.757 -3.482 7.978 1.00 0.00 C ATOM 853 CD1 PHE A 61 2.120 -4.494 7.104 1.00 0.00 C ATOM 854 CD2 PHE A 61 2.719 -2.568 8.376 1.00 0.00 C ATOM 855 CE1 PHE A 61 3.417 -4.593 6.638 1.00 0.00 C ATOM 856 CE2 PHE A 61 4.018 -2.662 7.913 1.00 0.00 C ATOM 857 CZ PHE A 61 4.367 -3.675 7.042 1.00 0.00 C ATOM 0 H PHE A 61 0.681 -1.740 6.638 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.721 -4.033 6.738 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.285 -2.557 9.199 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.093 -4.290 9.023 1.00 0.00 H new ATOM 0 HD1 PHE A 61 1.381 -5.213 6.783 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.451 -1.773 9.056 1.00 0.00 H new ATOM 0 HE1 PHE A 61 3.688 -5.387 5.958 1.00 0.00 H new ATOM 0 HE2 PHE A 61 4.759 -1.944 8.232 1.00 0.00 H new ATOM 0 HZ PHE A 61 5.381 -3.750 6.677 1.00 0.00 H new ATOM 867 N ARG A 62 -2.233 -1.812 8.676 1.00 0.00 N ATOM 868 CA ARG A 62 -3.505 -1.488 9.312 1.00 0.00 C ATOM 869 C ARG A 62 -4.672 -1.777 8.372 1.00 0.00 C ATOM 870 O ARG A 62 -5.677 -2.363 8.775 1.00 0.00 O ATOM 871 CB ARG A 62 -3.528 -0.018 9.734 1.00 0.00 C ATOM 872 CG ARG A 62 -2.800 0.252 11.041 1.00 0.00 C ATOM 873 CD ARG A 62 -3.693 -0.016 12.242 1.00 0.00 C ATOM 874 NE ARG A 62 -3.081 0.430 13.491 1.00 0.00 N ATOM 875 CZ ARG A 62 -3.634 0.251 14.685 1.00 0.00 C ATOM 876 NH1 ARG A 62 -4.805 -0.361 14.793 1.00 0.00 N ATOM 877 NH2 ARG A 62 -3.015 0.686 15.776 1.00 0.00 N ATOM 0 H ARG A 62 -1.504 -1.111 8.808 1.00 0.00 H new ATOM 0 HA ARG A 62 -3.610 -2.115 10.197 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.077 0.585 8.946 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.564 0.307 9.831 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -1.911 -0.376 11.100 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.461 1.288 11.062 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.647 0.492 12.104 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.906 -1.083 12.304 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.180 0.905 13.444 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.284 -0.696 13.957 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -5.227 -0.497 15.712 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -2.114 1.158 15.697 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -3.440 0.548 16.693 1.00 0.00 H new ATOM 891 N CYS A 63 -4.532 -1.361 7.118 1.00 0.00 N ATOM 892 CA CYS A 63 -5.574 -1.573 6.121 1.00 0.00 C ATOM 893 C CYS A 63 -5.773 -3.062 5.852 1.00 0.00 C ATOM 894 O CYS A 63 -6.890 -3.574 5.937 1.00 0.00 O ATOM 895 CB CYS A 63 -5.218 -0.851 4.820 1.00 0.00 C ATOM 896 SG CYS A 63 -5.735 0.895 4.772 1.00 0.00 S ATOM 0 H CYS A 63 -3.706 -0.875 6.768 1.00 0.00 H new ATOM 0 HA CYS A 63 -6.506 -1.164 6.512 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -4.139 -0.903 4.671 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.681 -1.379 3.986 1.00 0.00 H new ATOM 901 N ILE A 64 -4.684 -3.750 5.526 1.00 0.00 N ATOM 902 CA ILE A 64 -4.740 -5.179 5.246 1.00 0.00 C ATOM 903 C ILE A 64 -5.644 -5.899 6.240 1.00 0.00 C ATOM 904 O ILE A 64 -6.395 -6.801 5.869 1.00 0.00 O ATOM 905 CB ILE A 64 -3.338 -5.816 5.289 1.00 0.00 C ATOM 906 CG1 ILE A 64 -2.491 -5.317 4.117 1.00 0.00 C ATOM 907 CG2 ILE A 64 -3.445 -7.333 5.265 1.00 0.00 C ATOM 908 CD1 ILE A 64 -1.064 -5.820 4.145 1.00 0.00 C ATOM 0 H ILE A 64 -3.753 -3.341 5.449 1.00 0.00 H new ATOM 0 HA ILE A 64 -5.149 -5.288 4.242 1.00 0.00 H new ATOM 0 HB ILE A 64 -2.849 -5.521 6.217 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -2.959 -5.628 3.183 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -2.484 -4.227 4.123 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.446 -7.769 5.296 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -4.015 -7.671 6.130 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -3.950 -7.648 4.352 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.523 -5.427 3.285 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.579 -5.487 5.062 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -1.061 -6.909 4.108 1.00 0.00 H new ATOM 920 N GLU A 65 -5.568 -5.494 7.503 1.00 0.00 N ATOM 921 CA GLU A 65 -6.381 -6.101 8.550 1.00 0.00 C ATOM 922 C GLU A 65 -7.767 -5.464 8.600 1.00 0.00 C ATOM 923 O GLU A 65 -8.772 -6.152 8.785 1.00 0.00 O ATOM 924 CB GLU A 65 -5.693 -5.957 9.909 1.00 0.00 C ATOM 925 CG GLU A 65 -4.524 -6.909 10.103 1.00 0.00 C ATOM 926 CD GLU A 65 -4.947 -8.364 10.077 1.00 0.00 C ATOM 927 OE1 GLU A 65 -5.457 -8.852 11.107 1.00 0.00 O ATOM 928 OE2 GLU A 65 -4.767 -9.016 9.027 1.00 0.00 O ATOM 0 H GLU A 65 -4.952 -4.748 7.826 1.00 0.00 H new ATOM 0 HA GLU A 65 -6.494 -7.160 8.318 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -5.339 -4.932 10.021 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -6.425 -6.129 10.698 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.785 -6.735 9.321 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.038 -6.693 11.054 1.00 0.00 H new ATOM 935 N LEU A 66 -7.813 -4.147 8.435 1.00 0.00 N ATOM 936 CA LEU A 66 -9.075 -3.416 8.461 1.00 0.00 C ATOM 937 C LEU A 66 -10.054 -3.983 7.438 1.00 0.00 C ATOM 938 O LEU A 66 -11.242 -4.139 7.722 1.00 0.00 O ATOM 939 CB LEU A 66 -8.833 -1.931 8.184 1.00 0.00 C ATOM 940 CG LEU A 66 -10.079 -1.088 7.909 1.00 0.00 C ATOM 941 CD1 LEU A 66 -10.751 -0.689 9.214 1.00 0.00 C ATOM 942 CD2 LEU A 66 -9.719 0.145 7.093 1.00 0.00 C ATOM 0 H LEU A 66 -6.991 -3.563 8.282 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.511 -3.528 9.454 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.311 -1.503 9.039 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.165 -1.846 7.327 1.00 0.00 H new ATOM 0 HG LEU A 66 -10.781 -1.689 7.331 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.636 -0.090 8.999 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -11.044 -1.585 9.761 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.056 -0.106 9.818 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -10.618 0.733 6.907 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.998 0.749 7.645 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -9.283 -0.162 6.142 1.00 0.00 H new ATOM 954 N SER A 67 -9.547 -4.292 6.249 1.00 0.00 N ATOM 955 CA SER A 67 -10.378 -4.841 5.183 1.00 0.00 C ATOM 956 C SER A 67 -11.196 -6.025 5.688 1.00 0.00 C ATOM 957 O SER A 67 -10.916 -6.581 6.749 1.00 0.00 O ATOM 958 CB SER A 67 -9.507 -5.274 4.002 1.00 0.00 C ATOM 959 OG SER A 67 -8.710 -6.396 4.340 1.00 0.00 O ATOM 0 H SER A 67 -8.565 -4.172 5.999 1.00 0.00 H new ATOM 0 HA SER A 67 -11.065 -4.062 4.852 1.00 0.00 H new ATOM 0 HB2 SER A 67 -10.140 -5.518 3.149 1.00 0.00 H new ATOM 0 HB3 SER A 67 -8.866 -4.447 3.697 1.00 0.00 H new ATOM 0 HG SER A 67 -7.966 -6.109 4.910 1.00 0.00 H new ATOM 965 N GLY A 68 -12.212 -6.405 4.918 1.00 0.00 N ATOM 966 CA GLY A 68 -13.057 -7.521 5.302 1.00 0.00 C ATOM 967 C GLY A 68 -12.921 -8.702 4.362 1.00 0.00 C ATOM 968 O GLY A 68 -11.912 -8.863 3.675 1.00 0.00 O ATOM 0 H GLY A 68 -12.465 -5.960 4.036 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -12.801 -7.835 6.314 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -14.097 -7.195 5.323 1.00 0.00 H new ATOM 972 N PRO A 69 -13.955 -9.556 4.325 1.00 0.00 N ATOM 973 CA PRO A 69 -13.970 -10.744 3.466 1.00 0.00 C ATOM 974 C PRO A 69 -14.082 -10.389 1.988 1.00 0.00 C ATOM 975 O PRO A 69 -15.173 -10.120 1.485 1.00 0.00 O ATOM 976 CB PRO A 69 -15.216 -11.501 3.931 1.00 0.00 C ATOM 977 CG PRO A 69 -16.104 -10.453 4.508 1.00 0.00 C ATOM 978 CD PRO A 69 -15.189 -9.426 5.117 1.00 0.00 C ATOM 0 HA PRO A 69 -13.048 -11.320 3.550 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -15.699 -12.016 3.101 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -14.965 -12.259 4.673 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -16.734 -10.007 3.738 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -16.771 -10.876 5.259 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -15.608 -8.422 5.046 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -15.011 -9.623 6.174 1.00 0.00 H new ATOM 986 N SER A 70 -12.948 -10.392 1.295 1.00 0.00 N ATOM 987 CA SER A 70 -12.919 -10.067 -0.126 1.00 0.00 C ATOM 988 C SER A 70 -12.457 -11.267 -0.948 1.00 0.00 C ATOM 989 O SER A 70 -12.101 -12.309 -0.399 1.00 0.00 O ATOM 990 CB SER A 70 -11.994 -8.875 -0.380 1.00 0.00 C ATOM 991 OG SER A 70 -10.635 -9.277 -0.391 1.00 0.00 O ATOM 0 H SER A 70 -12.037 -10.616 1.695 1.00 0.00 H new ATOM 0 HA SER A 70 -13.931 -9.805 -0.434 1.00 0.00 H new ATOM 0 HB2 SER A 70 -12.247 -8.411 -1.333 1.00 0.00 H new ATOM 0 HB3 SER A 70 -12.147 -8.121 0.392 1.00 0.00 H new ATOM 0 HG SER A 70 -10.065 -8.498 -0.557 1.00 0.00 H new ATOM 997 N SER A 71 -12.467 -11.111 -2.268 1.00 0.00 N ATOM 998 CA SER A 71 -12.053 -12.181 -3.167 1.00 0.00 C ATOM 999 C SER A 71 -10.696 -12.744 -2.755 1.00 0.00 C ATOM 1000 O SER A 71 -9.701 -12.022 -2.707 1.00 0.00 O ATOM 1001 CB SER A 71 -11.989 -11.670 -4.608 1.00 0.00 C ATOM 1002 OG SER A 71 -12.032 -12.743 -5.532 1.00 0.00 O ATOM 0 H SER A 71 -12.757 -10.254 -2.738 1.00 0.00 H new ATOM 0 HA SER A 71 -12.792 -12.980 -3.104 1.00 0.00 H new ATOM 0 HB2 SER A 71 -12.822 -10.992 -4.794 1.00 0.00 H new ATOM 0 HB3 SER A 71 -11.073 -11.097 -4.754 1.00 0.00 H new ATOM 0 HG SER A 71 -11.991 -12.390 -6.445 1.00 0.00 H new ATOM 1008 N GLY A 72 -10.665 -14.039 -2.456 1.00 0.00 N ATOM 1009 CA GLY A 72 -9.427 -14.678 -2.051 1.00 0.00 C ATOM 1010 C GLY A 72 -9.325 -14.843 -0.548 1.00 0.00 C ATOM 1011 O GLY A 72 -8.322 -15.373 -0.070 1.00 0.00 O ATOM 0 H GLY A 72 -11.476 -14.657 -2.487 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -9.354 -15.656 -2.527 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -8.583 -14.087 -2.407 1.00 0.00 H new TER 1015 GLY A 72 HETATM 1016 ZN ZN A 201 11.458 5.094 6.494 1.00 0.00 ZN HETATM 1017 ZN ZN A 401 -3.917 2.286 5.233 1.00 0.00 ZN