USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=15 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 32:sc= 1.14 USER MOD Single : A 6 SER OG : rot 180:sc=-0.00227 USER MOD Single : A 8 MET CE :methyl 160:sc= -0.126 (180deg=-0.616) USER MOD Single : A 14 ASN : amide:sc= -1.29 K(o=-1.3,f=-0.17) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 178:sc= 0.287 (180deg=0.286) USER MOD Single : A 23 THR OG1 : rot 89:sc= 0.346 USER MOD Single : A 24 LYS NZ :NH3+ -118:sc= -0.0273 (180deg=-0.248) USER MOD Single : A 31 MET CE :methyl 172:sc= -2.71! (180deg=-2.9!) USER MOD Single : A 41 HIS : no HE2:sc= -1.35! K(o=-1.3!,f=-2.2) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -1.76 K(o=-1.8,f=-1.2) USER MOD Single : A 50 ASN : amide:sc= -0.474 X(o=-0.47,f=-0.47) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot -54:sc= 0.651 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.026 42.110 15.640 1.00 0.00 N ATOM 2 CA GLY A 1 7.176 42.361 14.492 1.00 0.00 C ATOM 3 C GLY A 1 6.051 41.352 14.371 1.00 0.00 C ATOM 4 O GLY A 1 5.449 40.961 15.371 1.00 0.00 O ATOM 0 H1 GLY A 1 8.779 42.827 15.678 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.458 42.158 16.510 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.452 41.165 15.557 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.754 43.363 14.568 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.780 42.338 13.585 1.00 0.00 H new ATOM 8 N SER A 2 5.766 40.929 13.144 1.00 0.00 N ATOM 9 CA SER A 2 4.702 39.963 12.895 1.00 0.00 C ATOM 10 C SER A 2 5.237 38.536 12.964 1.00 0.00 C ATOM 11 O SER A 2 5.833 38.039 12.008 1.00 0.00 O ATOM 12 CB SER A 2 4.064 40.216 11.528 1.00 0.00 C ATOM 13 OG SER A 2 2.965 39.348 11.311 1.00 0.00 O ATOM 0 H SER A 2 6.257 41.240 12.306 1.00 0.00 H new ATOM 0 HA SER A 2 3.945 40.086 13.669 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.732 41.252 11.464 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.807 40.071 10.744 1.00 0.00 H new ATOM 0 HG SER A 2 2.573 39.530 10.431 1.00 0.00 H new ATOM 19 N SER A 3 5.021 37.883 14.101 1.00 0.00 N ATOM 20 CA SER A 3 5.484 36.515 14.297 1.00 0.00 C ATOM 21 C SER A 3 4.665 35.813 15.377 1.00 0.00 C ATOM 22 O SER A 3 4.326 36.408 16.399 1.00 0.00 O ATOM 23 CB SER A 3 6.966 36.505 14.678 1.00 0.00 C ATOM 24 OG SER A 3 7.462 35.181 14.765 1.00 0.00 O ATOM 0 H SER A 3 4.528 38.280 14.901 1.00 0.00 H new ATOM 0 HA SER A 3 5.354 35.976 13.359 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.539 37.063 13.937 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.102 37.011 15.634 1.00 0.00 H new ATOM 0 HG SER A 3 8.411 35.203 15.008 1.00 0.00 H new ATOM 30 N GLY A 4 4.351 34.543 15.141 1.00 0.00 N ATOM 31 CA GLY A 4 3.575 33.781 16.101 1.00 0.00 C ATOM 32 C GLY A 4 4.079 32.360 16.257 1.00 0.00 C ATOM 33 O GLY A 4 4.195 31.624 15.277 1.00 0.00 O ATOM 0 H GLY A 4 4.620 34.029 14.302 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.606 34.282 17.068 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.532 33.761 15.786 1.00 0.00 H new ATOM 37 N SER A 5 4.382 31.973 17.492 1.00 0.00 N ATOM 38 CA SER A 5 4.883 30.632 17.772 1.00 0.00 C ATOM 39 C SER A 5 3.745 29.702 18.181 1.00 0.00 C ATOM 40 O SER A 5 3.284 29.731 19.322 1.00 0.00 O ATOM 41 CB SER A 5 5.940 30.680 18.877 1.00 0.00 C ATOM 42 OG SER A 5 5.376 31.112 20.103 1.00 0.00 O ATOM 0 H SER A 5 4.289 32.569 18.315 1.00 0.00 H new ATOM 0 HA SER A 5 5.338 30.243 16.861 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.382 29.692 19.005 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.745 31.355 18.586 1.00 0.00 H new ATOM 0 HG SER A 5 4.442 30.820 20.154 1.00 0.00 H new ATOM 48 N SER A 6 3.296 28.877 17.240 1.00 0.00 N ATOM 49 CA SER A 6 2.210 27.940 17.500 1.00 0.00 C ATOM 50 C SER A 6 2.203 26.816 16.468 1.00 0.00 C ATOM 51 O SER A 6 2.728 26.967 15.366 1.00 0.00 O ATOM 52 CB SER A 6 0.865 28.669 17.486 1.00 0.00 C ATOM 53 OG SER A 6 -0.196 27.789 17.817 1.00 0.00 O ATOM 0 H SER A 6 3.668 28.839 16.291 1.00 0.00 H new ATOM 0 HA SER A 6 2.368 27.503 18.486 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.889 29.497 18.194 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.691 29.099 16.499 1.00 0.00 H new ATOM 0 HG SER A 6 -1.044 28.279 17.803 1.00 0.00 H new ATOM 59 N GLY A 7 1.602 25.688 16.834 1.00 0.00 N ATOM 60 CA GLY A 7 1.537 24.555 15.930 1.00 0.00 C ATOM 61 C GLY A 7 2.501 23.450 16.315 1.00 0.00 C ATOM 62 O GLY A 7 3.716 23.610 16.202 1.00 0.00 O ATOM 0 H GLY A 7 1.159 25.539 17.741 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.521 24.160 15.920 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.759 24.890 14.917 1.00 0.00 H new ATOM 66 N MET A 8 1.959 22.326 16.772 1.00 0.00 N ATOM 67 CA MET A 8 2.781 21.191 17.176 1.00 0.00 C ATOM 68 C MET A 8 3.036 20.258 15.996 1.00 0.00 C ATOM 69 O MET A 8 2.516 19.144 15.952 1.00 0.00 O ATOM 70 CB MET A 8 2.103 20.422 18.312 1.00 0.00 C ATOM 71 CG MET A 8 3.060 19.551 19.111 1.00 0.00 C ATOM 72 SD MET A 8 2.217 18.557 20.357 1.00 0.00 S ATOM 73 CE MET A 8 1.265 17.450 19.319 1.00 0.00 C ATOM 0 H MET A 8 0.955 22.177 16.872 1.00 0.00 H new ATOM 0 HA MET A 8 3.739 21.574 17.527 1.00 0.00 H new ATOM 0 HB2 MET A 8 1.623 21.132 18.985 1.00 0.00 H new ATOM 0 HB3 MET A 8 1.315 19.795 17.896 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.600 18.893 18.431 1.00 0.00 H new ATOM 0 HG3 MET A 8 3.802 20.184 19.598 1.00 0.00 H new ATOM 0 HE1 MET A 8 0.978 16.569 19.894 1.00 0.00 H new ATOM 0 HE2 MET A 8 0.369 17.962 18.967 1.00 0.00 H new ATOM 0 HE3 MET A 8 1.868 17.144 18.464 1.00 0.00 H new ATOM 83 N GLU A 9 3.838 20.722 15.043 1.00 0.00 N ATOM 84 CA GLU A 9 4.160 19.928 13.863 1.00 0.00 C ATOM 85 C GLU A 9 5.614 20.133 13.449 1.00 0.00 C ATOM 86 O GLU A 9 6.053 21.261 13.224 1.00 0.00 O ATOM 87 CB GLU A 9 3.231 20.297 12.704 1.00 0.00 C ATOM 88 CG GLU A 9 1.911 19.545 12.719 1.00 0.00 C ATOM 89 CD GLU A 9 2.091 18.047 12.572 1.00 0.00 C ATOM 90 OE1 GLU A 9 2.732 17.621 11.588 1.00 0.00 O ATOM 91 OE2 GLU A 9 1.591 17.300 13.439 1.00 0.00 O ATOM 0 H GLU A 9 4.276 21.643 15.065 1.00 0.00 H new ATOM 0 HA GLU A 9 4.017 18.877 14.114 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.030 21.368 12.737 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.742 20.098 11.762 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.389 19.754 13.652 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.279 19.912 11.911 1.00 0.00 H new ATOM 98 N ARG A 10 6.356 19.035 13.351 1.00 0.00 N ATOM 99 CA ARG A 10 7.761 19.094 12.966 1.00 0.00 C ATOM 100 C ARG A 10 7.904 19.341 11.468 1.00 0.00 C ATOM 101 O ARG A 10 8.489 20.338 11.045 1.00 0.00 O ATOM 102 CB ARG A 10 8.472 17.795 13.350 1.00 0.00 C ATOM 103 CG ARG A 10 8.988 17.782 14.780 1.00 0.00 C ATOM 104 CD ARG A 10 10.218 18.662 14.936 1.00 0.00 C ATOM 105 NE ARG A 10 10.956 18.359 16.160 1.00 0.00 N ATOM 106 CZ ARG A 10 10.570 18.756 17.368 1.00 0.00 C ATOM 107 NH1 ARG A 10 9.460 19.468 17.512 1.00 0.00 N ATOM 108 NH2 ARG A 10 11.294 18.442 18.434 1.00 0.00 N ATOM 0 H ARG A 10 6.008 18.094 13.533 1.00 0.00 H new ATOM 0 HA ARG A 10 8.223 19.925 13.499 1.00 0.00 H new ATOM 0 HB2 ARG A 10 7.784 16.960 13.213 1.00 0.00 H new ATOM 0 HB3 ARG A 10 9.308 17.634 12.670 1.00 0.00 H new ATOM 0 HG2 ARG A 10 8.204 18.128 15.454 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.231 16.760 15.071 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.872 18.526 14.075 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.916 19.709 14.945 1.00 0.00 H new ATOM 0 HE ARG A 10 11.814 17.813 16.083 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.901 19.712 16.695 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.166 19.772 18.440 1.00 0.00 H new ATOM 0 HH21 ARG A 10 12.148 17.895 18.327 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.996 18.747 19.361 1.00 0.00 H new ATOM 122 N GLY A 11 7.366 18.425 10.668 1.00 0.00 N ATOM 123 CA GLY A 11 7.445 18.561 9.225 1.00 0.00 C ATOM 124 C GLY A 11 6.910 17.344 8.498 1.00 0.00 C ATOM 125 O GLY A 11 6.883 16.244 9.050 1.00 0.00 O ATOM 0 H GLY A 11 6.877 17.591 10.994 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.883 19.442 8.915 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.483 18.727 8.935 1.00 0.00 H new ATOM 129 N VAL A 12 6.482 17.540 7.255 1.00 0.00 N ATOM 130 CA VAL A 12 5.944 16.449 6.450 1.00 0.00 C ATOM 131 C VAL A 12 6.184 16.692 4.965 1.00 0.00 C ATOM 132 O VAL A 12 6.032 17.811 4.475 1.00 0.00 O ATOM 133 CB VAL A 12 4.434 16.265 6.692 1.00 0.00 C ATOM 134 CG1 VAL A 12 3.877 15.176 5.788 1.00 0.00 C ATOM 135 CG2 VAL A 12 4.164 15.946 8.154 1.00 0.00 C ATOM 0 H VAL A 12 6.497 18.444 6.783 1.00 0.00 H new ATOM 0 HA VAL A 12 6.466 15.542 6.756 1.00 0.00 H new ATOM 0 HB VAL A 12 3.928 17.199 6.449 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.809 15.060 5.973 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.037 15.451 4.746 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.385 14.235 5.997 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.092 15.819 8.307 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.681 15.026 8.427 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.525 16.764 8.778 1.00 0.00 H new ATOM 145 N ASP A 13 6.560 15.636 4.252 1.00 0.00 N ATOM 146 CA ASP A 13 6.820 15.733 2.820 1.00 0.00 C ATOM 147 C ASP A 13 5.624 16.337 2.090 1.00 0.00 C ATOM 148 O ASP A 13 5.739 17.376 1.443 1.00 0.00 O ATOM 149 CB ASP A 13 7.142 14.353 2.243 1.00 0.00 C ATOM 150 CG ASP A 13 7.053 14.323 0.730 1.00 0.00 C ATOM 151 OD1 ASP A 13 7.771 15.110 0.079 1.00 0.00 O ATOM 152 OD2 ASP A 13 6.265 13.514 0.198 1.00 0.00 O ATOM 0 H ASP A 13 6.692 14.703 4.642 1.00 0.00 H new ATOM 0 HA ASP A 13 7.679 16.388 2.676 1.00 0.00 H new ATOM 0 HB2 ASP A 13 8.145 14.059 2.551 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.453 13.618 2.659 1.00 0.00 H new ATOM 157 N ASN A 14 4.475 15.676 2.199 1.00 0.00 N ATOM 158 CA ASN A 14 3.258 16.147 1.548 1.00 0.00 C ATOM 159 C ASN A 14 2.074 16.100 2.510 1.00 0.00 C ATOM 160 O ASN A 14 1.560 17.137 2.928 1.00 0.00 O ATOM 161 CB ASN A 14 2.958 15.301 0.310 1.00 0.00 C ATOM 162 CG ASN A 14 1.918 15.941 -0.590 1.00 0.00 C ATOM 163 OD1 ASN A 14 2.222 16.364 -1.705 1.00 0.00 O ATOM 164 ND2 ASN A 14 0.683 16.015 -0.107 1.00 0.00 N ATOM 0 H ASN A 14 4.362 14.813 2.732 1.00 0.00 H new ATOM 0 HA ASN A 14 3.415 17.182 1.243 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.878 15.148 -0.254 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.608 14.317 0.622 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.059 16.436 -0.666 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.477 15.651 0.823 1.00 0.00 H new ATOM 171 N TRP A 15 1.649 14.890 2.856 1.00 0.00 N ATOM 172 CA TRP A 15 0.525 14.708 3.768 1.00 0.00 C ATOM 173 C TRP A 15 0.995 14.137 5.102 1.00 0.00 C ATOM 174 O TRP A 15 1.091 14.855 6.097 1.00 0.00 O ATOM 175 CB TRP A 15 -0.521 13.783 3.144 1.00 0.00 C ATOM 176 CG TRP A 15 -1.379 13.088 4.156 1.00 0.00 C ATOM 177 CD1 TRP A 15 -1.375 11.756 4.459 1.00 0.00 C ATOM 178 CD2 TRP A 15 -2.369 13.689 4.998 1.00 0.00 C ATOM 179 NE1 TRP A 15 -2.303 11.493 5.438 1.00 0.00 N ATOM 180 CE2 TRP A 15 -2.925 12.662 5.786 1.00 0.00 C ATOM 181 CE3 TRP A 15 -2.838 14.995 5.165 1.00 0.00 C ATOM 182 CZ2 TRP A 15 -3.926 12.903 6.724 1.00 0.00 C ATOM 183 CZ3 TRP A 15 -3.832 15.232 6.095 1.00 0.00 C ATOM 184 CH2 TRP A 15 -4.367 14.191 6.866 1.00 0.00 C ATOM 0 H TRP A 15 2.065 14.022 2.520 1.00 0.00 H new ATOM 0 HA TRP A 15 0.074 15.684 3.949 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.157 14.364 2.477 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.016 13.036 2.532 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.736 11.018 3.997 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.497 10.576 5.840 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.431 15.805 4.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -4.340 12.102 7.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.203 16.237 6.230 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -5.142 14.409 7.586 1.00 0.00 H new ATOM 195 N LYS A 16 1.287 12.841 5.116 1.00 0.00 N ATOM 196 CA LYS A 16 1.748 12.173 6.327 1.00 0.00 C ATOM 197 C LYS A 16 2.790 11.109 5.999 1.00 0.00 C ATOM 198 O LYS A 16 2.544 10.213 5.191 1.00 0.00 O ATOM 199 CB LYS A 16 0.568 11.535 7.064 1.00 0.00 C ATOM 200 CG LYS A 16 -0.179 12.501 7.968 1.00 0.00 C ATOM 201 CD LYS A 16 0.587 12.769 9.252 1.00 0.00 C ATOM 202 CE LYS A 16 -0.352 13.071 10.409 1.00 0.00 C ATOM 203 NZ LYS A 16 0.383 13.223 11.695 1.00 0.00 N ATOM 0 H LYS A 16 1.212 12.232 4.301 1.00 0.00 H new ATOM 0 HA LYS A 16 2.209 12.922 6.971 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.127 11.124 6.332 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.933 10.699 7.662 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.346 13.440 7.440 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.160 12.092 8.207 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.202 11.903 9.498 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.265 13.609 9.104 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.907 13.985 10.197 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.084 12.269 10.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.292 13.428 12.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.892 12.342 11.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.064 14.005 11.615 1.00 0.00 H new ATOM 217 N VAL A 17 3.955 11.213 6.631 1.00 0.00 N ATOM 218 CA VAL A 17 5.034 10.258 6.407 1.00 0.00 C ATOM 219 C VAL A 17 5.464 9.600 7.713 1.00 0.00 C ATOM 220 O VAL A 17 6.655 9.513 8.014 1.00 0.00 O ATOM 221 CB VAL A 17 6.257 10.935 5.759 1.00 0.00 C ATOM 222 CG1 VAL A 17 5.898 11.485 4.387 1.00 0.00 C ATOM 223 CG2 VAL A 17 6.796 12.036 6.660 1.00 0.00 C ATOM 0 H VAL A 17 4.176 11.949 7.302 1.00 0.00 H new ATOM 0 HA VAL A 17 4.648 9.497 5.729 1.00 0.00 H new ATOM 0 HB VAL A 17 7.039 10.187 5.631 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.774 11.959 3.945 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.563 10.670 3.745 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.099 12.220 4.487 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.660 12.503 6.187 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.021 12.785 6.822 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.094 11.609 7.618 1.00 0.00 H new ATOM 233 N ASP A 18 4.488 9.137 8.485 1.00 0.00 N ATOM 234 CA ASP A 18 4.765 8.484 9.759 1.00 0.00 C ATOM 235 C ASP A 18 5.029 6.994 9.561 1.00 0.00 C ATOM 236 O ASP A 18 4.129 6.168 9.709 1.00 0.00 O ATOM 237 CB ASP A 18 3.594 8.682 10.724 1.00 0.00 C ATOM 238 CG ASP A 18 3.963 8.357 12.158 1.00 0.00 C ATOM 239 OD1 ASP A 18 4.197 7.167 12.454 1.00 0.00 O ATOM 240 OD2 ASP A 18 4.018 9.292 12.983 1.00 0.00 O ATOM 0 H ASP A 18 3.497 9.202 8.251 1.00 0.00 H new ATOM 0 HA ASP A 18 5.659 8.940 10.185 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.250 9.715 10.666 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.761 8.051 10.414 1.00 0.00 H new ATOM 245 N CYS A 19 6.270 6.659 9.222 1.00 0.00 N ATOM 246 CA CYS A 19 6.654 5.270 9.001 1.00 0.00 C ATOM 247 C CYS A 19 6.815 4.533 10.327 1.00 0.00 C ATOM 248 O CYS A 19 6.825 5.146 11.395 1.00 0.00 O ATOM 249 CB CYS A 19 7.958 5.201 8.205 1.00 0.00 C ATOM 250 SG CYS A 19 8.109 3.721 7.153 1.00 0.00 S ATOM 0 H CYS A 19 7.027 7.331 9.094 1.00 0.00 H new ATOM 0 HA CYS A 19 5.861 4.786 8.430 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.036 6.089 7.578 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.797 5.227 8.900 1.00 0.00 H new ATOM 255 N LYS A 20 6.940 3.212 10.252 1.00 0.00 N ATOM 256 CA LYS A 20 7.102 2.389 11.444 1.00 0.00 C ATOM 257 C LYS A 20 8.574 2.267 11.826 1.00 0.00 C ATOM 258 O LYS A 20 8.919 2.232 13.007 1.00 0.00 O ATOM 259 CB LYS A 20 6.508 0.998 11.213 1.00 0.00 C ATOM 260 CG LYS A 20 7.145 0.248 10.056 1.00 0.00 C ATOM 261 CD LYS A 20 6.812 -1.234 10.101 1.00 0.00 C ATOM 262 CE LYS A 20 5.387 -1.498 9.638 1.00 0.00 C ATOM 263 NZ LYS A 20 5.041 -2.945 9.708 1.00 0.00 N ATOM 0 H LYS A 20 6.932 2.688 9.377 1.00 0.00 H new ATOM 0 HA LYS A 20 6.571 2.873 12.264 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.621 0.409 12.123 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.438 1.095 11.027 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.799 0.671 9.113 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.227 0.380 10.087 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.509 -1.784 9.469 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.941 -1.607 11.117 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.693 -0.928 10.256 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.266 -1.145 8.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.052 -3.080 9.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.665 -3.482 9.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.164 -3.285 10.683 1.00 0.00 H new ATOM 277 N CYS A 21 9.438 2.205 10.818 1.00 0.00 N ATOM 278 CA CYS A 21 10.873 2.089 11.047 1.00 0.00 C ATOM 279 C CYS A 21 11.324 3.029 12.162 1.00 0.00 C ATOM 280 O CYS A 21 12.102 2.646 13.035 1.00 0.00 O ATOM 281 CB CYS A 21 11.643 2.399 9.762 1.00 0.00 C ATOM 282 SG CYS A 21 11.159 3.963 8.964 1.00 0.00 S ATOM 0 H CYS A 21 9.169 2.233 9.835 1.00 0.00 H new ATOM 0 HA CYS A 21 11.085 1.064 11.351 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.709 2.434 9.989 1.00 0.00 H new ATOM 0 HB3 CYS A 21 11.494 1.582 9.056 1.00 0.00 H new ATOM 287 N GLY A 22 10.829 4.262 12.125 1.00 0.00 N ATOM 288 CA GLY A 22 11.191 5.237 13.137 1.00 0.00 C ATOM 289 C GLY A 22 11.439 6.614 12.553 1.00 0.00 C ATOM 290 O GLY A 22 12.307 7.350 13.023 1.00 0.00 O ATOM 0 H GLY A 22 10.184 4.603 11.412 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.395 5.298 13.879 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.087 4.900 13.658 1.00 0.00 H new ATOM 294 N THR A 23 10.675 6.965 11.523 1.00 0.00 N ATOM 295 CA THR A 23 10.817 8.261 10.872 1.00 0.00 C ATOM 296 C THR A 23 9.623 9.160 11.170 1.00 0.00 C ATOM 297 O THR A 23 8.477 8.708 11.174 1.00 0.00 O ATOM 298 CB THR A 23 10.963 8.110 9.346 1.00 0.00 C ATOM 299 OG1 THR A 23 12.110 7.308 9.041 1.00 0.00 O ATOM 300 CG2 THR A 23 11.097 9.470 8.678 1.00 0.00 C ATOM 0 H THR A 23 9.951 6.369 11.122 1.00 0.00 H new ATOM 0 HA THR A 23 11.722 8.718 11.273 1.00 0.00 H new ATOM 0 HB THR A 23 10.066 7.622 8.964 1.00 0.00 H new ATOM 0 HG1 THR A 23 11.852 6.363 9.019 1.00 0.00 H new ATOM 0 HG21 THR A 23 11.199 9.338 7.601 1.00 0.00 H new ATOM 0 HG22 THR A 23 10.210 10.068 8.888 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.978 9.981 9.066 1.00 0.00 H new ATOM 308 N LYS A 24 9.896 10.436 11.418 1.00 0.00 N ATOM 309 CA LYS A 24 8.844 11.401 11.716 1.00 0.00 C ATOM 310 C LYS A 24 8.535 12.262 10.495 1.00 0.00 C ATOM 311 O LYS A 24 7.385 12.636 10.263 1.00 0.00 O ATOM 312 CB LYS A 24 9.257 12.291 12.890 1.00 0.00 C ATOM 313 CG LYS A 24 10.511 13.107 12.623 1.00 0.00 C ATOM 314 CD LYS A 24 11.284 13.375 13.903 1.00 0.00 C ATOM 315 CE LYS A 24 10.731 14.581 14.646 1.00 0.00 C ATOM 316 NZ LYS A 24 9.664 14.197 15.612 1.00 0.00 N ATOM 0 H LYS A 24 10.838 10.827 11.419 1.00 0.00 H new ATOM 0 HA LYS A 24 7.944 10.849 11.987 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.437 12.968 13.128 1.00 0.00 H new ATOM 0 HB3 LYS A 24 9.420 11.667 13.769 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.148 12.576 11.916 1.00 0.00 H new ATOM 0 HG3 LYS A 24 10.238 14.054 12.157 1.00 0.00 H new ATOM 0 HD2 LYS A 24 11.238 12.497 14.547 1.00 0.00 H new ATOM 0 HD3 LYS A 24 12.335 13.543 13.666 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.540 15.082 15.178 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.331 15.297 13.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.770 14.655 15.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.541 13.164 15.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.935 14.503 16.568 1.00 0.00 H new ATOM 330 N ASP A 25 9.567 12.571 9.718 1.00 0.00 N ATOM 331 CA ASP A 25 9.405 13.386 8.519 1.00 0.00 C ATOM 332 C ASP A 25 10.233 12.827 7.366 1.00 0.00 C ATOM 333 O ASP A 25 10.875 11.785 7.498 1.00 0.00 O ATOM 334 CB ASP A 25 9.811 14.833 8.802 1.00 0.00 C ATOM 335 CG ASP A 25 11.316 15.014 8.840 1.00 0.00 C ATOM 336 OD1 ASP A 25 11.990 14.231 9.541 1.00 0.00 O ATOM 337 OD2 ASP A 25 11.819 15.940 8.169 1.00 0.00 O ATOM 0 H ASP A 25 10.525 12.270 9.897 1.00 0.00 H new ATOM 0 HA ASP A 25 8.354 13.362 8.232 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.389 15.483 8.035 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.386 15.147 9.755 1.00 0.00 H new ATOM 342 N ASP A 26 10.213 13.527 6.237 1.00 0.00 N ATOM 343 CA ASP A 26 10.962 13.101 5.061 1.00 0.00 C ATOM 344 C ASP A 26 12.450 12.987 5.376 1.00 0.00 C ATOM 345 O ASP A 26 12.985 13.752 6.178 1.00 0.00 O ATOM 346 CB ASP A 26 10.745 14.084 3.909 1.00 0.00 C ATOM 347 CG ASP A 26 11.228 13.534 2.581 1.00 0.00 C ATOM 348 OD1 ASP A 26 10.486 12.745 1.961 1.00 0.00 O ATOM 349 OD2 ASP A 26 12.348 13.894 2.162 1.00 0.00 O ATOM 0 H ASP A 26 9.686 14.392 6.112 1.00 0.00 H new ATOM 0 HA ASP A 26 10.596 12.118 4.764 1.00 0.00 H new ATOM 0 HB2 ASP A 26 9.684 14.325 3.835 1.00 0.00 H new ATOM 0 HB3 ASP A 26 11.269 15.015 4.126 1.00 0.00 H new ATOM 354 N ASP A 27 13.113 12.028 4.739 1.00 0.00 N ATOM 355 CA ASP A 27 14.539 11.814 4.951 1.00 0.00 C ATOM 356 C ASP A 27 15.279 11.723 3.620 1.00 0.00 C ATOM 357 O ASP A 27 16.216 10.939 3.471 1.00 0.00 O ATOM 358 CB ASP A 27 14.770 10.539 5.765 1.00 0.00 C ATOM 359 CG ASP A 27 16.125 10.524 6.445 1.00 0.00 C ATOM 360 OD1 ASP A 27 16.613 11.611 6.819 1.00 0.00 O ATOM 361 OD2 ASP A 27 16.698 9.425 6.602 1.00 0.00 O ATOM 0 H ASP A 27 12.685 11.386 4.071 1.00 0.00 H new ATOM 0 HA ASP A 27 14.930 12.666 5.506 1.00 0.00 H new ATOM 0 HB2 ASP A 27 13.988 10.446 6.518 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.686 9.672 5.109 1.00 0.00 H new ATOM 366 N GLY A 28 14.851 12.530 2.655 1.00 0.00 N ATOM 367 CA GLY A 28 15.483 12.524 1.348 1.00 0.00 C ATOM 368 C GLY A 28 15.339 11.191 0.641 1.00 0.00 C ATOM 369 O GLY A 28 16.262 10.739 -0.036 1.00 0.00 O ATOM 0 H GLY A 28 14.078 13.188 2.754 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.043 13.308 0.732 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.541 12.761 1.458 1.00 0.00 H new ATOM 373 N GLU A 29 14.179 10.561 0.799 1.00 0.00 N ATOM 374 CA GLU A 29 13.920 9.270 0.171 1.00 0.00 C ATOM 375 C GLU A 29 12.563 9.267 -0.526 1.00 0.00 C ATOM 376 O GLU A 29 11.816 10.243 -0.458 1.00 0.00 O ATOM 377 CB GLU A 29 13.973 8.152 1.214 1.00 0.00 C ATOM 378 CG GLU A 29 15.341 7.979 1.853 1.00 0.00 C ATOM 379 CD GLU A 29 16.218 7.000 1.097 1.00 0.00 C ATOM 380 OE1 GLU A 29 15.814 5.827 0.955 1.00 0.00 O ATOM 381 OE2 GLU A 29 17.310 7.408 0.648 1.00 0.00 O ATOM 0 H GLU A 29 13.405 10.923 1.356 1.00 0.00 H new ATOM 0 HA GLU A 29 14.693 9.096 -0.577 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.241 8.360 1.994 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.680 7.214 0.743 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.841 8.947 1.901 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.217 7.633 2.879 1.00 0.00 H new ATOM 388 N ARG A 30 12.252 8.163 -1.198 1.00 0.00 N ATOM 389 CA ARG A 30 10.987 8.033 -1.910 1.00 0.00 C ATOM 390 C ARG A 30 9.914 7.431 -1.006 1.00 0.00 C ATOM 391 O ARG A 30 10.220 6.695 -0.069 1.00 0.00 O ATOM 392 CB ARG A 30 11.165 7.163 -3.156 1.00 0.00 C ATOM 393 CG ARG A 30 10.132 7.431 -4.238 1.00 0.00 C ATOM 394 CD ARG A 30 10.652 7.040 -5.613 1.00 0.00 C ATOM 395 NE ARG A 30 11.881 7.751 -5.957 1.00 0.00 N ATOM 396 CZ ARG A 30 11.906 9.005 -6.393 1.00 0.00 C ATOM 397 NH1 ARG A 30 10.776 9.684 -6.538 1.00 0.00 N ATOM 398 NH2 ARG A 30 13.064 9.584 -6.685 1.00 0.00 N ATOM 0 H ARG A 30 12.859 7.346 -1.264 1.00 0.00 H new ATOM 0 HA ARG A 30 10.666 9.029 -2.214 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.161 7.330 -3.567 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.112 6.113 -2.867 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.222 6.873 -4.020 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.866 8.488 -4.235 1.00 0.00 H new ATOM 0 HD2 ARG A 30 10.835 5.966 -5.639 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.889 7.251 -6.362 1.00 0.00 H new ATOM 0 HE ARG A 30 12.768 7.257 -5.857 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.884 9.243 -6.314 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.799 10.647 -6.873 1.00 0.00 H new ATOM 0 HH21 ARG A 30 13.936 9.066 -6.575 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.082 10.547 -7.020 1.00 0.00 H new ATOM 412 N MET A 31 8.657 7.751 -1.295 1.00 0.00 N ATOM 413 CA MET A 31 7.539 7.242 -0.508 1.00 0.00 C ATOM 414 C MET A 31 6.269 7.174 -1.350 1.00 0.00 C ATOM 415 O MET A 31 6.241 7.643 -2.489 1.00 0.00 O ATOM 416 CB MET A 31 7.306 8.126 0.718 1.00 0.00 C ATOM 417 CG MET A 31 8.484 8.155 1.679 1.00 0.00 C ATOM 418 SD MET A 31 8.179 9.194 3.121 1.00 0.00 S ATOM 419 CE MET A 31 9.108 10.661 2.682 1.00 0.00 C ATOM 0 H MET A 31 8.387 8.360 -2.068 1.00 0.00 H new ATOM 0 HA MET A 31 7.789 6.234 -0.177 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.092 9.142 0.388 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.423 7.771 1.249 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.705 7.139 2.008 1.00 0.00 H new ATOM 0 HG3 MET A 31 9.367 8.519 1.154 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.904 11.451 3.405 1.00 0.00 H new ATOM 0 HE2 MET A 31 10.174 10.431 2.686 1.00 0.00 H new ATOM 0 HE3 MET A 31 8.812 10.995 1.688 1.00 0.00 H new ATOM 429 N LEU A 32 5.220 6.589 -0.783 1.00 0.00 N ATOM 430 CA LEU A 32 3.945 6.460 -1.482 1.00 0.00 C ATOM 431 C LEU A 32 2.785 6.405 -0.493 1.00 0.00 C ATOM 432 O LEU A 32 2.850 5.703 0.516 1.00 0.00 O ATOM 433 CB LEU A 32 3.945 5.205 -2.356 1.00 0.00 C ATOM 434 CG LEU A 32 3.461 3.919 -1.684 1.00 0.00 C ATOM 435 CD1 LEU A 32 3.064 2.888 -2.729 1.00 0.00 C ATOM 436 CD2 LEU A 32 4.536 3.361 -0.763 1.00 0.00 C ATOM 0 H LEU A 32 5.226 6.196 0.158 1.00 0.00 H new ATOM 0 HA LEU A 32 3.816 7.337 -2.116 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.319 5.394 -3.228 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.959 5.041 -2.721 1.00 0.00 H new ATOM 0 HG LEU A 32 2.583 4.154 -1.083 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.722 1.980 -2.233 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.260 3.288 -3.348 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.924 2.657 -3.357 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.174 2.446 -0.294 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.433 3.141 -1.342 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.772 4.095 0.007 1.00 0.00 H new ATOM 448 N ALA A 33 1.725 7.149 -0.790 1.00 0.00 N ATOM 449 CA ALA A 33 0.549 7.181 0.070 1.00 0.00 C ATOM 450 C ALA A 33 -0.251 5.888 -0.044 1.00 0.00 C ATOM 451 O ALA A 33 -0.562 5.434 -1.145 1.00 0.00 O ATOM 452 CB ALA A 33 -0.326 8.377 -0.276 1.00 0.00 C ATOM 0 H ALA A 33 1.657 7.738 -1.620 1.00 0.00 H new ATOM 0 HA ALA A 33 0.887 7.278 1.102 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.201 8.388 0.374 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.242 9.296 -0.135 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.647 8.304 -1.315 1.00 0.00 H new ATOM 458 N CYS A 34 -0.580 5.298 1.100 1.00 0.00 N ATOM 459 CA CYS A 34 -1.342 4.056 1.129 1.00 0.00 C ATOM 460 C CYS A 34 -2.777 4.287 0.661 1.00 0.00 C ATOM 461 O CYS A 34 -3.587 4.874 1.378 1.00 0.00 O ATOM 462 CB CYS A 34 -1.344 3.466 2.541 1.00 0.00 C ATOM 463 SG CYS A 34 -2.735 2.338 2.875 1.00 0.00 S ATOM 0 H CYS A 34 -0.330 5.661 2.020 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.865 3.351 0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.409 2.929 2.700 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.370 4.282 3.264 1.00 0.00 H new ATOM 468 N ASP A 35 -3.082 3.821 -0.545 1.00 0.00 N ATOM 469 CA ASP A 35 -4.418 3.975 -1.108 1.00 0.00 C ATOM 470 C ASP A 35 -5.483 3.857 -0.023 1.00 0.00 C ATOM 471 O ASP A 35 -6.508 4.534 -0.069 1.00 0.00 O ATOM 472 CB ASP A 35 -4.660 2.925 -2.194 1.00 0.00 C ATOM 473 CG ASP A 35 -5.762 3.329 -3.154 1.00 0.00 C ATOM 474 OD1 ASP A 35 -5.720 4.471 -3.659 1.00 0.00 O ATOM 475 OD2 ASP A 35 -6.665 2.504 -3.402 1.00 0.00 O ATOM 0 H ASP A 35 -2.422 3.334 -1.151 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.486 4.968 -1.551 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.737 2.764 -2.752 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.920 1.975 -1.726 1.00 0.00 H new ATOM 480 N GLY A 36 -5.231 2.991 0.954 1.00 0.00 N ATOM 481 CA GLY A 36 -6.178 2.799 2.038 1.00 0.00 C ATOM 482 C GLY A 36 -6.340 4.040 2.892 1.00 0.00 C ATOM 483 O GLY A 36 -7.203 4.878 2.626 1.00 0.00 O ATOM 0 H GLY A 36 -4.389 2.419 1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.146 2.517 1.625 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.846 1.971 2.665 1.00 0.00 H new ATOM 487 N CYS A 37 -5.511 4.159 3.924 1.00 0.00 N ATOM 488 CA CYS A 37 -5.567 5.306 4.822 1.00 0.00 C ATOM 489 C CYS A 37 -5.095 6.574 4.117 1.00 0.00 C ATOM 490 O CYS A 37 -5.771 7.601 4.145 1.00 0.00 O ATOM 491 CB CYS A 37 -4.709 5.050 6.063 1.00 0.00 C ATOM 492 SG CYS A 37 -3.045 4.406 5.697 1.00 0.00 S ATOM 0 H CYS A 37 -4.792 3.475 4.159 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.604 5.446 5.127 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.612 5.980 6.623 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.227 4.342 6.710 1.00 0.00 H new ATOM 497 N GLY A 38 -3.928 6.492 3.483 1.00 0.00 N ATOM 498 CA GLY A 38 -3.385 7.639 2.779 1.00 0.00 C ATOM 499 C GLY A 38 -2.186 8.239 3.486 1.00 0.00 C ATOM 500 O GLY A 38 -2.209 9.402 3.887 1.00 0.00 O ATOM 0 H GLY A 38 -3.350 5.652 3.445 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.096 7.340 1.771 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.160 8.399 2.676 1.00 0.00 H new ATOM 504 N VAL A 39 -1.133 7.442 3.641 1.00 0.00 N ATOM 505 CA VAL A 39 0.082 7.900 4.305 1.00 0.00 C ATOM 506 C VAL A 39 1.321 7.544 3.492 1.00 0.00 C ATOM 507 O VAL A 39 1.494 6.398 3.076 1.00 0.00 O ATOM 508 CB VAL A 39 0.214 7.293 5.715 1.00 0.00 C ATOM 509 CG1 VAL A 39 1.502 7.758 6.378 1.00 0.00 C ATOM 510 CG2 VAL A 39 -0.994 7.654 6.566 1.00 0.00 C ATOM 0 H VAL A 39 -1.097 6.476 3.316 1.00 0.00 H new ATOM 0 HA VAL A 39 0.007 8.984 4.390 1.00 0.00 H new ATOM 0 HB VAL A 39 0.253 6.208 5.622 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.578 7.319 7.373 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.355 7.444 5.777 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.497 8.845 6.460 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.884 7.217 7.558 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.067 8.738 6.653 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.898 7.266 6.097 1.00 0.00 H new ATOM 520 N TRP A 40 2.179 8.532 3.269 1.00 0.00 N ATOM 521 CA TRP A 40 3.404 8.323 2.505 1.00 0.00 C ATOM 522 C TRP A 40 4.378 7.435 3.271 1.00 0.00 C ATOM 523 O TRP A 40 4.876 7.813 4.332 1.00 0.00 O ATOM 524 CB TRP A 40 4.064 9.665 2.182 1.00 0.00 C ATOM 525 CG TRP A 40 3.168 10.602 1.430 1.00 0.00 C ATOM 526 CD1 TRP A 40 2.470 11.658 1.943 1.00 0.00 C ATOM 527 CD2 TRP A 40 2.871 10.565 0.030 1.00 0.00 C ATOM 528 NE1 TRP A 40 1.758 12.280 0.946 1.00 0.00 N ATOM 529 CE2 TRP A 40 1.988 11.629 -0.237 1.00 0.00 C ATOM 530 CE3 TRP A 40 3.267 9.738 -1.025 1.00 0.00 C ATOM 531 CZ2 TRP A 40 1.495 11.885 -1.514 1.00 0.00 C ATOM 532 CZ3 TRP A 40 2.777 9.994 -2.292 1.00 0.00 C ATOM 533 CH2 TRP A 40 1.900 11.060 -2.528 1.00 0.00 C ATOM 0 H TRP A 40 2.050 9.486 3.606 1.00 0.00 H new ATOM 0 HA TRP A 40 3.140 7.822 1.573 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.377 10.141 3.111 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.965 9.487 1.596 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.477 11.960 2.980 1.00 0.00 H new ATOM 0 HE1 TRP A 40 1.156 13.094 1.067 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.944 8.914 -0.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 0.817 12.705 -1.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 3.076 9.361 -3.114 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.536 11.234 -3.530 1.00 0.00 H new ATOM 544 N HIS A 41 4.647 6.252 2.727 1.00 0.00 N ATOM 545 CA HIS A 41 5.563 5.310 3.360 1.00 0.00 C ATOM 546 C HIS A 41 6.750 5.011 2.449 1.00 0.00 C ATOM 547 O HIS A 41 6.623 5.021 1.224 1.00 0.00 O ATOM 548 CB HIS A 41 4.833 4.012 3.709 1.00 0.00 C ATOM 549 CG HIS A 41 4.151 4.048 5.041 1.00 0.00 C ATOM 550 ND1 HIS A 41 4.796 3.757 6.225 1.00 0.00 N ATOM 551 CD2 HIS A 41 2.873 4.346 5.374 1.00 0.00 C ATOM 552 CE1 HIS A 41 3.944 3.872 7.228 1.00 0.00 C ATOM 553 NE2 HIS A 41 2.770 4.229 6.738 1.00 0.00 N ATOM 0 H HIS A 41 4.244 5.923 1.850 1.00 0.00 H new ATOM 0 HA HIS A 41 5.937 5.765 4.277 1.00 0.00 H new ATOM 0 HB2 HIS A 41 4.093 3.802 2.937 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.547 3.189 3.698 1.00 0.00 H new ATOM 0 HD1 HIS A 41 5.778 3.494 6.312 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.082 4.624 4.693 1.00 0.00 H new ATOM 0 HE1 HIS A 41 4.169 3.703 8.271 1.00 0.00 H new ATOM 562 N HIS A 42 7.903 4.746 3.054 1.00 0.00 N ATOM 563 CA HIS A 42 9.113 4.444 2.297 1.00 0.00 C ATOM 564 C HIS A 42 8.915 3.205 1.429 1.00 0.00 C ATOM 565 O HIS A 42 8.640 2.117 1.935 1.00 0.00 O ATOM 566 CB HIS A 42 10.294 4.234 3.245 1.00 0.00 C ATOM 567 CG HIS A 42 10.611 5.435 4.082 1.00 0.00 C ATOM 568 ND1 HIS A 42 10.583 5.421 5.461 1.00 0.00 N ATOM 569 CD2 HIS A 42 10.967 6.692 3.727 1.00 0.00 C ATOM 570 CE1 HIS A 42 10.906 6.617 5.918 1.00 0.00 C ATOM 571 NE2 HIS A 42 11.144 7.407 4.886 1.00 0.00 N ATOM 0 H HIS A 42 8.025 4.734 4.067 1.00 0.00 H new ATOM 0 HA HIS A 42 9.326 5.292 1.646 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.077 3.391 3.901 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.175 3.965 2.661 1.00 0.00 H new ATOM 0 HD2 HIS A 42 11.089 7.063 2.720 1.00 0.00 H new ATOM 0 HE1 HIS A 42 10.966 6.901 6.958 1.00 0.00 H new ATOM 0 HE2 HIS A 42 11.415 8.389 4.941 1.00 0.00 H new ATOM 579 N THR A 43 9.057 3.378 0.118 1.00 0.00 N ATOM 580 CA THR A 43 8.893 2.276 -0.820 1.00 0.00 C ATOM 581 C THR A 43 9.855 1.137 -0.505 1.00 0.00 C ATOM 582 O THR A 43 9.538 -0.034 -0.716 1.00 0.00 O ATOM 583 CB THR A 43 9.118 2.736 -2.273 1.00 0.00 C ATOM 584 OG1 THR A 43 10.410 3.340 -2.400 1.00 0.00 O ATOM 585 CG2 THR A 43 8.045 3.726 -2.699 1.00 0.00 C ATOM 0 H THR A 43 9.285 4.272 -0.317 1.00 0.00 H new ATOM 0 HA THR A 43 7.868 1.921 -0.714 1.00 0.00 H new ATOM 0 HB THR A 43 9.061 1.862 -2.922 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.547 3.628 -3.327 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.225 4.037 -3.728 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.065 3.254 -2.628 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.075 4.598 -2.046 1.00 0.00 H new ATOM 593 N ARG A 44 11.033 1.487 0.003 1.00 0.00 N ATOM 594 CA ARG A 44 12.042 0.493 0.348 1.00 0.00 C ATOM 595 C ARG A 44 11.615 -0.315 1.570 1.00 0.00 C ATOM 596 O ARG A 44 11.870 -1.517 1.653 1.00 0.00 O ATOM 597 CB ARG A 44 13.386 1.172 0.617 1.00 0.00 C ATOM 598 CG ARG A 44 13.363 2.121 1.804 1.00 0.00 C ATOM 599 CD ARG A 44 13.711 1.402 3.098 1.00 0.00 C ATOM 600 NE ARG A 44 15.132 1.071 3.175 1.00 0.00 N ATOM 601 CZ ARG A 44 15.632 -0.108 2.824 1.00 0.00 C ATOM 602 NH1 ARG A 44 14.831 -1.064 2.373 1.00 0.00 N ATOM 603 NH2 ARG A 44 16.936 -0.333 2.922 1.00 0.00 N ATOM 0 H ARG A 44 11.312 2.451 0.185 1.00 0.00 H new ATOM 0 HA ARG A 44 12.149 -0.188 -0.497 1.00 0.00 H new ATOM 0 HB2 ARG A 44 14.142 0.406 0.790 1.00 0.00 H new ATOM 0 HB3 ARG A 44 13.689 1.724 -0.273 1.00 0.00 H new ATOM 0 HG2 ARG A 44 14.070 2.933 1.636 1.00 0.00 H new ATOM 0 HG3 ARG A 44 12.375 2.572 1.892 1.00 0.00 H new ATOM 0 HD2 ARG A 44 13.439 2.030 3.946 1.00 0.00 H new ATOM 0 HD3 ARG A 44 13.121 0.489 3.175 1.00 0.00 H new ATOM 0 HE ARG A 44 15.775 1.785 3.517 1.00 0.00 H new ATOM 0 HH11 ARG A 44 13.828 -0.895 2.295 1.00 0.00 H new ATOM 0 HH12 ARG A 44 15.218 -1.969 2.104 1.00 0.00 H new ATOM 0 HH21 ARG A 44 17.555 0.400 3.267 1.00 0.00 H new ATOM 0 HH22 ARG A 44 17.319 -1.239 2.652 1.00 0.00 H new ATOM 617 N CYS A 45 10.964 0.353 2.516 1.00 0.00 N ATOM 618 CA CYS A 45 10.502 -0.301 3.734 1.00 0.00 C ATOM 619 C CYS A 45 9.472 -1.382 3.415 1.00 0.00 C ATOM 620 O CYS A 45 9.594 -2.522 3.864 1.00 0.00 O ATOM 621 CB CYS A 45 9.897 0.727 4.692 1.00 0.00 C ATOM 622 SG CYS A 45 11.102 1.481 5.831 1.00 0.00 S ATOM 0 H CYS A 45 10.744 1.348 2.462 1.00 0.00 H new ATOM 0 HA CYS A 45 11.361 -0.772 4.211 1.00 0.00 H new ATOM 0 HB2 CYS A 45 9.422 1.516 4.109 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.113 0.246 5.276 1.00 0.00 H new ATOM 627 N ILE A 46 8.460 -1.015 2.635 1.00 0.00 N ATOM 628 CA ILE A 46 7.412 -1.953 2.255 1.00 0.00 C ATOM 629 C ILE A 46 7.972 -3.091 1.408 1.00 0.00 C ATOM 630 O ILE A 46 7.414 -4.187 1.375 1.00 0.00 O ATOM 631 CB ILE A 46 6.287 -1.251 1.471 1.00 0.00 C ATOM 632 CG1 ILE A 46 6.820 -0.715 0.141 1.00 0.00 C ATOM 633 CG2 ILE A 46 5.686 -0.125 2.300 1.00 0.00 C ATOM 634 CD1 ILE A 46 5.734 -0.228 -0.793 1.00 0.00 C ATOM 0 H ILE A 46 8.344 -0.076 2.255 1.00 0.00 H new ATOM 0 HA ILE A 46 7.002 -2.360 3.180 1.00 0.00 H new ATOM 0 HB ILE A 46 5.503 -1.978 1.260 1.00 0.00 H new ATOM 0 HG12 ILE A 46 7.511 0.104 0.339 1.00 0.00 H new ATOM 0 HG13 ILE A 46 7.390 -1.500 -0.356 1.00 0.00 H new ATOM 0 HG21 ILE A 46 4.893 0.361 1.732 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.274 -0.533 3.223 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.460 0.604 2.539 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.185 0.138 -1.716 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.055 -1.050 -1.022 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.179 0.579 -0.316 1.00 0.00 H new ATOM 646 N GLY A 47 9.082 -2.823 0.726 1.00 0.00 N ATOM 647 CA GLY A 47 9.701 -3.835 -0.110 1.00 0.00 C ATOM 648 C GLY A 47 9.704 -3.452 -1.576 1.00 0.00 C ATOM 649 O GLY A 47 9.070 -4.115 -2.399 1.00 0.00 O ATOM 0 H GLY A 47 9.563 -1.924 0.738 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.726 -3.999 0.222 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.171 -4.779 0.015 1.00 0.00 H new ATOM 653 N ILE A 48 10.418 -2.381 -1.905 1.00 0.00 N ATOM 654 CA ILE A 48 10.499 -1.911 -3.283 1.00 0.00 C ATOM 655 C ILE A 48 11.818 -1.191 -3.541 1.00 0.00 C ATOM 656 O ILE A 48 12.159 -0.232 -2.849 1.00 0.00 O ATOM 657 CB ILE A 48 9.334 -0.964 -3.625 1.00 0.00 C ATOM 658 CG1 ILE A 48 7.995 -1.682 -3.446 1.00 0.00 C ATOM 659 CG2 ILE A 48 9.476 -0.443 -5.047 1.00 0.00 C ATOM 660 CD1 ILE A 48 6.862 -1.052 -4.226 1.00 0.00 C ATOM 0 H ILE A 48 10.949 -1.822 -1.237 1.00 0.00 H new ATOM 0 HA ILE A 48 10.438 -2.793 -3.921 1.00 0.00 H new ATOM 0 HB ILE A 48 9.363 -0.114 -2.943 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.105 -2.721 -3.756 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.736 -1.691 -2.387 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.645 0.225 -5.274 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.416 0.101 -5.143 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.469 -1.281 -5.744 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.944 -1.613 -4.051 1.00 0.00 H new ATOM 0 HD12 ILE A 48 6.725 -0.021 -3.900 1.00 0.00 H new ATOM 0 HD13 ILE A 48 7.100 -1.067 -5.290 1.00 0.00 H new ATOM 672 N ASN A 49 12.555 -1.658 -4.543 1.00 0.00 N ATOM 673 CA ASN A 49 13.837 -1.057 -4.894 1.00 0.00 C ATOM 674 C ASN A 49 13.683 -0.091 -6.065 1.00 0.00 C ATOM 675 O ASN A 49 12.650 -0.069 -6.732 1.00 0.00 O ATOM 676 CB ASN A 49 14.854 -2.144 -5.246 1.00 0.00 C ATOM 677 CG ASN A 49 16.251 -1.587 -5.443 1.00 0.00 C ATOM 678 OD1 ASN A 49 16.842 -1.022 -4.523 1.00 0.00 O ATOM 679 ND2 ASN A 49 16.785 -1.744 -6.649 1.00 0.00 N ATOM 0 H ASN A 49 12.287 -2.451 -5.126 1.00 0.00 H new ATOM 0 HA ASN A 49 14.196 -0.498 -4.030 1.00 0.00 H new ATOM 0 HB2 ASN A 49 14.872 -2.891 -4.453 1.00 0.00 H new ATOM 0 HB3 ASN A 49 14.537 -2.653 -6.156 1.00 0.00 H new ATOM 0 HD21 ASN A 49 17.722 -1.390 -6.842 1.00 0.00 H new ATOM 0 HD22 ASN A 49 16.258 -2.219 -7.382 1.00 0.00 H new ATOM 686 N ASN A 50 14.719 0.705 -6.309 1.00 0.00 N ATOM 687 CA ASN A 50 14.698 1.674 -7.399 1.00 0.00 C ATOM 688 C ASN A 50 14.382 0.991 -8.726 1.00 0.00 C ATOM 689 O ASN A 50 13.612 1.510 -9.535 1.00 0.00 O ATOM 690 CB ASN A 50 16.044 2.396 -7.492 1.00 0.00 C ATOM 691 CG ASN A 50 16.674 2.622 -6.132 1.00 0.00 C ATOM 692 OD1 ASN A 50 16.079 3.252 -5.257 1.00 0.00 O ATOM 693 ND2 ASN A 50 17.885 2.109 -5.948 1.00 0.00 N ATOM 0 H ASN A 50 15.583 0.698 -5.767 1.00 0.00 H new ATOM 0 HA ASN A 50 13.915 2.403 -7.190 1.00 0.00 H new ATOM 0 HB2 ASN A 50 16.724 1.812 -8.112 1.00 0.00 H new ATOM 0 HB3 ASN A 50 15.905 3.356 -7.989 1.00 0.00 H new ATOM 0 HD21 ASN A 50 18.360 2.230 -5.053 1.00 0.00 H new ATOM 0 HD22 ASN A 50 18.341 1.594 -6.701 1.00 0.00 H new ATOM 700 N ALA A 51 14.980 -0.175 -8.943 1.00 0.00 N ATOM 701 CA ALA A 51 14.761 -0.930 -10.171 1.00 0.00 C ATOM 702 C ALA A 51 13.286 -1.277 -10.345 1.00 0.00 C ATOM 703 O ALA A 51 12.715 -1.082 -11.418 1.00 0.00 O ATOM 704 CB ALA A 51 15.606 -2.195 -10.171 1.00 0.00 C ATOM 0 H ALA A 51 15.620 -0.618 -8.284 1.00 0.00 H new ATOM 0 HA ALA A 51 15.063 -0.305 -11.012 1.00 0.00 H new ATOM 0 HB1 ALA A 51 15.432 -2.749 -11.094 1.00 0.00 H new ATOM 0 HB2 ALA A 51 16.661 -1.928 -10.101 1.00 0.00 H new ATOM 0 HB3 ALA A 51 15.332 -2.816 -9.318 1.00 0.00 H new ATOM 710 N ASP A 52 12.675 -1.793 -9.284 1.00 0.00 N ATOM 711 CA ASP A 52 11.266 -2.167 -9.320 1.00 0.00 C ATOM 712 C ASP A 52 10.379 -0.933 -9.458 1.00 0.00 C ATOM 713 O ASP A 52 10.825 0.192 -9.232 1.00 0.00 O ATOM 714 CB ASP A 52 10.889 -2.941 -8.056 1.00 0.00 C ATOM 715 CG ASP A 52 9.627 -3.762 -8.235 1.00 0.00 C ATOM 716 OD1 ASP A 52 9.697 -4.821 -8.893 1.00 0.00 O ATOM 717 OD2 ASP A 52 8.570 -3.346 -7.717 1.00 0.00 O ATOM 0 H ASP A 52 13.133 -1.962 -8.389 1.00 0.00 H new ATOM 0 HA ASP A 52 11.108 -2.806 -10.189 1.00 0.00 H new ATOM 0 HB2 ASP A 52 11.711 -3.600 -7.778 1.00 0.00 H new ATOM 0 HB3 ASP A 52 10.750 -2.241 -7.233 1.00 0.00 H new ATOM 722 N ALA A 53 9.123 -1.151 -9.832 1.00 0.00 N ATOM 723 CA ALA A 53 8.174 -0.058 -9.999 1.00 0.00 C ATOM 724 C ALA A 53 7.162 -0.030 -8.859 1.00 0.00 C ATOM 725 O ALA A 53 7.079 -0.969 -8.066 1.00 0.00 O ATOM 726 CB ALA A 53 7.461 -0.178 -11.338 1.00 0.00 C ATOM 0 H ALA A 53 8.739 -2.076 -10.025 1.00 0.00 H new ATOM 0 HA ALA A 53 8.730 0.879 -9.979 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.755 0.645 -11.449 1.00 0.00 H new ATOM 0 HB2 ALA A 53 8.193 -0.140 -12.145 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.923 -1.125 -11.380 1.00 0.00 H new ATOM 732 N LEU A 54 6.394 1.051 -8.783 1.00 0.00 N ATOM 733 CA LEU A 54 5.386 1.202 -7.738 1.00 0.00 C ATOM 734 C LEU A 54 4.082 0.519 -8.138 1.00 0.00 C ATOM 735 O LEU A 54 3.617 0.629 -9.272 1.00 0.00 O ATOM 736 CB LEU A 54 5.134 2.684 -7.455 1.00 0.00 C ATOM 737 CG LEU A 54 6.350 3.499 -7.014 1.00 0.00 C ATOM 738 CD1 LEU A 54 6.018 4.983 -6.995 1.00 0.00 C ATOM 739 CD2 LEU A 54 6.830 3.041 -5.645 1.00 0.00 C ATOM 0 H LEU A 54 6.449 1.836 -9.432 1.00 0.00 H new ATOM 0 HA LEU A 54 5.762 0.725 -6.833 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.723 3.140 -8.355 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.370 2.761 -6.681 1.00 0.00 H new ATOM 0 HG LEU A 54 7.154 3.336 -7.732 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.895 5.548 -6.679 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.721 5.302 -7.994 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.199 5.164 -6.298 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.696 3.632 -5.347 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.031 3.175 -4.916 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.107 1.988 -5.690 1.00 0.00 H new ATOM 751 N PRO A 55 3.475 -0.202 -7.183 1.00 0.00 N ATOM 752 CA PRO A 55 2.214 -0.914 -7.411 1.00 0.00 C ATOM 753 C PRO A 55 1.034 0.036 -7.581 1.00 0.00 C ATOM 754 O PRO A 55 0.987 1.099 -6.963 1.00 0.00 O ATOM 755 CB PRO A 55 2.046 -1.753 -6.142 1.00 0.00 C ATOM 756 CG PRO A 55 2.812 -1.017 -5.097 1.00 0.00 C ATOM 757 CD PRO A 55 3.972 -0.377 -5.808 1.00 0.00 C ATOM 0 HA PRO A 55 2.239 -1.503 -8.328 1.00 0.00 H new ATOM 0 HB2 PRO A 55 0.996 -1.850 -5.868 1.00 0.00 H new ATOM 0 HB3 PRO A 55 2.434 -2.762 -6.280 1.00 0.00 H new ATOM 0 HG2 PRO A 55 2.188 -0.266 -4.613 1.00 0.00 H new ATOM 0 HG3 PRO A 55 3.158 -1.695 -4.317 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.245 0.576 -5.355 1.00 0.00 H new ATOM 0 HD3 PRO A 55 4.859 -1.009 -5.779 1.00 0.00 H new ATOM 765 N SER A 56 0.082 -0.354 -8.423 1.00 0.00 N ATOM 766 CA SER A 56 -1.097 0.465 -8.677 1.00 0.00 C ATOM 767 C SER A 56 -1.771 0.867 -7.369 1.00 0.00 C ATOM 768 O SER A 56 -2.175 2.017 -7.192 1.00 0.00 O ATOM 769 CB SER A 56 -2.088 -0.291 -9.564 1.00 0.00 C ATOM 770 OG SER A 56 -3.275 0.459 -9.756 1.00 0.00 O ATOM 0 H SER A 56 0.105 -1.232 -8.941 1.00 0.00 H new ATOM 0 HA SER A 56 -0.776 1.370 -9.193 1.00 0.00 H new ATOM 0 HB2 SER A 56 -1.628 -0.504 -10.529 1.00 0.00 H new ATOM 0 HB3 SER A 56 -2.330 -1.251 -9.108 1.00 0.00 H new ATOM 0 HG SER A 56 -3.891 -0.045 -10.327 1.00 0.00 H new ATOM 776 N LYS A 57 -1.890 -0.089 -6.454 1.00 0.00 N ATOM 777 CA LYS A 57 -2.514 0.162 -5.160 1.00 0.00 C ATOM 778 C LYS A 57 -1.817 -0.629 -4.057 1.00 0.00 C ATOM 779 O LYS A 57 -1.679 -1.849 -4.148 1.00 0.00 O ATOM 780 CB LYS A 57 -3.998 -0.206 -5.206 1.00 0.00 C ATOM 781 CG LYS A 57 -4.262 -1.602 -5.742 1.00 0.00 C ATOM 782 CD LYS A 57 -5.735 -1.965 -5.650 1.00 0.00 C ATOM 783 CE LYS A 57 -6.021 -3.304 -6.313 1.00 0.00 C ATOM 784 NZ LYS A 57 -5.665 -4.448 -5.428 1.00 0.00 N ATOM 0 H LYS A 57 -1.562 -1.046 -6.585 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.416 1.225 -4.938 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.415 -0.127 -4.202 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.524 0.518 -5.828 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.936 -1.662 -6.780 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.672 -2.326 -5.180 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.037 -2.004 -4.603 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.333 -1.187 -6.125 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.078 -3.362 -6.574 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.458 -3.376 -7.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.875 -5.342 -5.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.651 -4.408 -5.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -6.220 -4.394 -4.550 1.00 0.00 H new ATOM 798 N PHE A 58 -1.382 0.073 -3.016 1.00 0.00 N ATOM 799 CA PHE A 58 -0.700 -0.564 -1.896 1.00 0.00 C ATOM 800 C PHE A 58 -1.466 -0.340 -0.595 1.00 0.00 C ATOM 801 O PHE A 58 -1.948 0.762 -0.327 1.00 0.00 O ATOM 802 CB PHE A 58 0.724 -0.021 -1.762 1.00 0.00 C ATOM 803 CG PHE A 58 1.269 -0.104 -0.365 1.00 0.00 C ATOM 804 CD1 PHE A 58 1.060 0.926 0.537 1.00 0.00 C ATOM 805 CD2 PHE A 58 1.991 -1.213 0.046 1.00 0.00 C ATOM 806 CE1 PHE A 58 1.560 0.853 1.824 1.00 0.00 C ATOM 807 CE2 PHE A 58 2.492 -1.293 1.332 1.00 0.00 C ATOM 808 CZ PHE A 58 2.277 -0.258 2.221 1.00 0.00 C ATOM 0 H PHE A 58 -1.490 1.083 -2.925 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.656 -1.635 -2.092 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.380 -0.576 -2.433 1.00 0.00 H new ATOM 0 HB3 PHE A 58 0.740 1.019 -2.088 1.00 0.00 H new ATOM 0 HD1 PHE A 58 0.499 1.797 0.231 1.00 0.00 H new ATOM 0 HD2 PHE A 58 2.164 -2.024 -0.646 1.00 0.00 H new ATOM 0 HE1 PHE A 58 1.390 1.663 2.517 1.00 0.00 H new ATOM 0 HE2 PHE A 58 3.051 -2.164 1.641 1.00 0.00 H new ATOM 0 HZ PHE A 58 2.669 -0.318 3.225 1.00 0.00 H new ATOM 818 N LEU A 59 -1.575 -1.392 0.209 1.00 0.00 N ATOM 819 CA LEU A 59 -2.282 -1.312 1.482 1.00 0.00 C ATOM 820 C LEU A 59 -1.355 -1.659 2.643 1.00 0.00 C ATOM 821 O LEU A 59 -0.876 -2.788 2.752 1.00 0.00 O ATOM 822 CB LEU A 59 -3.488 -2.253 1.478 1.00 0.00 C ATOM 823 CG LEU A 59 -4.747 -1.727 0.788 1.00 0.00 C ATOM 824 CD1 LEU A 59 -5.314 -0.537 1.546 1.00 0.00 C ATOM 825 CD2 LEU A 59 -4.447 -1.349 -0.655 1.00 0.00 C ATOM 0 H LEU A 59 -1.183 -2.310 0.002 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.629 -0.287 1.613 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -3.195 -3.185 0.994 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -3.738 -2.495 2.511 1.00 0.00 H new ATOM 0 HG LEU A 59 -5.495 -2.520 0.786 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.210 -0.176 1.040 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -5.568 -0.840 2.562 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -4.571 0.260 1.581 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -5.355 -0.977 -1.130 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -3.682 -0.573 -0.676 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.089 -2.226 -1.194 1.00 0.00 H new ATOM 837 N CYS A 60 -1.109 -0.682 3.509 1.00 0.00 N ATOM 838 CA CYS A 60 -0.241 -0.884 4.663 1.00 0.00 C ATOM 839 C CYS A 60 -0.849 -1.896 5.630 1.00 0.00 C ATOM 840 O CYS A 60 -2.068 -1.973 5.780 1.00 0.00 O ATOM 841 CB CYS A 60 0.001 0.444 5.383 1.00 0.00 C ATOM 842 SG CYS A 60 -1.401 1.004 6.402 1.00 0.00 S ATOM 0 H CYS A 60 -1.498 0.258 3.434 1.00 0.00 H new ATOM 0 HA CYS A 60 0.712 -1.276 4.306 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.881 0.345 6.018 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.227 1.211 4.642 1.00 0.00 H new ATOM 847 N PHE A 61 0.011 -2.670 6.285 1.00 0.00 N ATOM 848 CA PHE A 61 -0.441 -3.678 7.237 1.00 0.00 C ATOM 849 C PHE A 61 -1.687 -3.205 7.980 1.00 0.00 C ATOM 850 O PHE A 61 -2.658 -3.949 8.120 1.00 0.00 O ATOM 851 CB PHE A 61 0.672 -4.000 8.237 1.00 0.00 C ATOM 852 CG PHE A 61 1.079 -2.824 9.079 1.00 0.00 C ATOM 853 CD1 PHE A 61 2.020 -1.917 8.617 1.00 0.00 C ATOM 854 CD2 PHE A 61 0.521 -2.626 10.331 1.00 0.00 C ATOM 855 CE1 PHE A 61 2.397 -0.836 9.390 1.00 0.00 C ATOM 856 CE2 PHE A 61 0.894 -1.546 11.109 1.00 0.00 C ATOM 857 CZ PHE A 61 1.833 -0.649 10.637 1.00 0.00 C ATOM 0 H PHE A 61 1.024 -2.618 6.174 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.693 -4.581 6.680 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.341 -4.807 8.890 1.00 0.00 H new ATOM 0 HB3 PHE A 61 1.543 -4.367 7.694 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.463 -2.057 7.642 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -0.214 -3.324 10.704 1.00 0.00 H new ATOM 0 HE1 PHE A 61 3.132 -0.137 9.019 1.00 0.00 H new ATOM 0 HE2 PHE A 61 0.452 -1.404 12.084 1.00 0.00 H new ATOM 0 HZ PHE A 61 2.125 0.197 11.242 1.00 0.00 H new ATOM 867 N ARG A 62 -1.650 -1.964 8.454 1.00 0.00 N ATOM 868 CA ARG A 62 -2.775 -1.392 9.184 1.00 0.00 C ATOM 869 C ARG A 62 -4.089 -1.661 8.456 1.00 0.00 C ATOM 870 O ARG A 62 -4.960 -2.367 8.965 1.00 0.00 O ATOM 871 CB ARG A 62 -2.579 0.114 9.366 1.00 0.00 C ATOM 872 CG ARG A 62 -3.146 0.648 10.672 1.00 0.00 C ATOM 873 CD ARG A 62 -4.596 1.077 10.515 1.00 0.00 C ATOM 874 NE ARG A 62 -5.352 0.916 11.755 1.00 0.00 N ATOM 875 CZ ARG A 62 -6.458 1.595 12.035 1.00 0.00 C ATOM 876 NH1 ARG A 62 -6.936 2.477 11.168 1.00 0.00 N ATOM 877 NH2 ARG A 62 -7.090 1.393 13.184 1.00 0.00 N ATOM 0 H ARG A 62 -0.854 -1.336 8.346 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.819 -1.867 10.164 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -1.514 0.341 9.322 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -3.051 0.637 8.534 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.074 -0.120 11.442 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.549 1.495 11.010 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.633 2.120 10.200 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -5.065 0.489 9.726 1.00 0.00 H new ATOM 0 HE ARG A 62 -5.011 0.245 12.443 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -6.454 2.635 10.283 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -7.786 2.997 11.386 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -6.726 0.715 13.854 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -7.940 1.916 13.397 1.00 0.00 H new ATOM 891 N CYS A 63 -4.225 -1.092 7.263 1.00 0.00 N ATOM 892 CA CYS A 63 -5.432 -1.269 6.465 1.00 0.00 C ATOM 893 C CYS A 63 -5.627 -2.735 6.090 1.00 0.00 C ATOM 894 O CYS A 63 -6.738 -3.262 6.159 1.00 0.00 O ATOM 895 CB CYS A 63 -5.362 -0.412 5.199 1.00 0.00 C ATOM 896 SG CYS A 63 -5.274 1.379 5.518 1.00 0.00 S ATOM 0 H CYS A 63 -3.514 -0.504 6.828 1.00 0.00 H new ATOM 0 HA CYS A 63 -6.284 -0.950 7.065 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -4.489 -0.710 4.619 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -6.238 -0.618 4.585 1.00 0.00 H new ATOM 901 N ILE A 64 -4.540 -3.387 5.692 1.00 0.00 N ATOM 902 CA ILE A 64 -4.590 -4.792 5.308 1.00 0.00 C ATOM 903 C ILE A 64 -5.430 -5.602 6.291 1.00 0.00 C ATOM 904 O ILE A 64 -6.070 -6.583 5.914 1.00 0.00 O ATOM 905 CB ILE A 64 -3.180 -5.406 5.228 1.00 0.00 C ATOM 906 CG1 ILE A 64 -2.351 -4.695 4.157 1.00 0.00 C ATOM 907 CG2 ILE A 64 -3.266 -6.897 4.937 1.00 0.00 C ATOM 908 CD1 ILE A 64 -0.905 -5.139 4.119 1.00 0.00 C ATOM 0 H ILE A 64 -3.614 -2.965 5.627 1.00 0.00 H new ATOM 0 HA ILE A 64 -5.051 -4.832 4.321 1.00 0.00 H new ATOM 0 HB ILE A 64 -2.687 -5.273 6.191 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -2.803 -4.873 3.181 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -2.388 -3.620 4.334 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.261 -7.316 4.884 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -3.823 -7.391 5.733 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -3.775 -7.053 3.986 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.377 -4.594 3.336 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.437 -4.936 5.082 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -0.858 -6.208 3.911 1.00 0.00 H new ATOM 920 N GLU A 65 -5.423 -5.182 7.552 1.00 0.00 N ATOM 921 CA GLU A 65 -6.185 -5.867 8.589 1.00 0.00 C ATOM 922 C GLU A 65 -7.648 -5.435 8.564 1.00 0.00 C ATOM 923 O GLU A 65 -8.550 -6.243 8.790 1.00 0.00 O ATOM 924 CB GLU A 65 -5.582 -5.586 9.966 1.00 0.00 C ATOM 925 CG GLU A 65 -4.494 -6.568 10.366 1.00 0.00 C ATOM 926 CD GLU A 65 -4.124 -6.464 11.833 1.00 0.00 C ATOM 927 OE1 GLU A 65 -5.017 -6.158 12.651 1.00 0.00 O ATOM 928 OE2 GLU A 65 -2.941 -6.688 12.164 1.00 0.00 O ATOM 0 H GLU A 65 -4.898 -4.371 7.880 1.00 0.00 H new ATOM 0 HA GLU A 65 -6.137 -6.938 8.392 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -5.170 -4.577 9.974 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -6.375 -5.612 10.713 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -4.829 -7.583 10.151 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -3.607 -6.389 9.758 1.00 0.00 H new ATOM 935 N LEU A 66 -7.877 -4.156 8.289 1.00 0.00 N ATOM 936 CA LEU A 66 -9.230 -3.614 8.235 1.00 0.00 C ATOM 937 C LEU A 66 -10.076 -4.364 7.210 1.00 0.00 C ATOM 938 O LEU A 66 -11.251 -4.645 7.447 1.00 0.00 O ATOM 939 CB LEU A 66 -9.191 -2.125 7.890 1.00 0.00 C ATOM 940 CG LEU A 66 -9.085 -1.164 9.075 1.00 0.00 C ATOM 941 CD1 LEU A 66 -7.627 -0.887 9.408 1.00 0.00 C ATOM 942 CD2 LEU A 66 -9.821 0.134 8.777 1.00 0.00 C ATOM 0 H LEU A 66 -7.142 -3.474 8.100 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.685 -3.741 9.217 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.344 -1.948 7.228 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -10.092 -1.879 7.328 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.552 -1.633 9.941 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -7.571 -0.201 10.254 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -7.129 -1.822 9.665 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -7.135 -0.439 8.544 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.735 0.806 9.631 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -9.383 0.607 7.898 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -10.873 -0.079 8.588 1.00 0.00 H new ATOM 954 N SER A 67 -9.470 -4.686 6.072 1.00 0.00 N ATOM 955 CA SER A 67 -10.167 -5.401 5.010 1.00 0.00 C ATOM 956 C SER A 67 -10.911 -6.611 5.568 1.00 0.00 C ATOM 957 O SER A 67 -12.076 -6.839 5.247 1.00 0.00 O ATOM 958 CB SER A 67 -9.178 -5.849 3.933 1.00 0.00 C ATOM 959 OG SER A 67 -9.762 -6.812 3.073 1.00 0.00 O ATOM 0 H SER A 67 -8.497 -4.463 5.862 1.00 0.00 H new ATOM 0 HA SER A 67 -10.894 -4.722 4.565 1.00 0.00 H new ATOM 0 HB2 SER A 67 -8.854 -4.986 3.351 1.00 0.00 H new ATOM 0 HB3 SER A 67 -8.289 -6.269 4.403 1.00 0.00 H new ATOM 0 HG SER A 67 -9.110 -7.081 2.393 1.00 0.00 H new ATOM 965 N GLY A 68 -10.227 -7.383 6.407 1.00 0.00 N ATOM 966 CA GLY A 68 -10.837 -8.561 6.996 1.00 0.00 C ATOM 967 C GLY A 68 -12.315 -8.370 7.274 1.00 0.00 C ATOM 968 O GLY A 68 -13.175 -8.835 6.526 1.00 0.00 O ATOM 0 H GLY A 68 -9.262 -7.214 6.689 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -10.703 -9.410 6.325 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -10.324 -8.806 7.926 1.00 0.00 H new ATOM 972 N PRO A 69 -12.629 -7.672 8.376 1.00 0.00 N ATOM 973 CA PRO A 69 -14.013 -7.406 8.777 1.00 0.00 C ATOM 974 C PRO A 69 -14.711 -6.426 7.839 1.00 0.00 C ATOM 975 O PRO A 69 -14.101 -5.471 7.359 1.00 0.00 O ATOM 976 CB PRO A 69 -13.867 -6.797 10.174 1.00 0.00 C ATOM 977 CG PRO A 69 -12.501 -6.202 10.187 1.00 0.00 C ATOM 978 CD PRO A 69 -11.656 -7.088 9.314 1.00 0.00 C ATOM 0 HA PRO A 69 -14.625 -8.308 8.752 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -14.630 -6.041 10.358 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -13.976 -7.555 10.950 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -12.517 -5.180 9.807 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -12.103 -6.159 11.201 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -10.886 -6.521 8.792 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -11.147 -7.857 9.895 1.00 0.00 H new ATOM 986 N SER A 70 -15.992 -6.670 7.583 1.00 0.00 N ATOM 987 CA SER A 70 -16.771 -5.811 6.699 1.00 0.00 C ATOM 988 C SER A 70 -16.107 -5.694 5.330 1.00 0.00 C ATOM 989 O SER A 70 -16.054 -4.613 4.744 1.00 0.00 O ATOM 990 CB SER A 70 -16.936 -4.422 7.319 1.00 0.00 C ATOM 991 OG SER A 70 -17.783 -3.607 6.527 1.00 0.00 O ATOM 0 H SER A 70 -16.512 -7.455 7.975 1.00 0.00 H new ATOM 0 HA SER A 70 -17.755 -6.262 6.568 1.00 0.00 H new ATOM 0 HB2 SER A 70 -17.351 -4.515 8.323 1.00 0.00 H new ATOM 0 HB3 SER A 70 -15.960 -3.947 7.420 1.00 0.00 H new ATOM 0 HG SER A 70 -17.448 -3.585 5.606 1.00 0.00 H new ATOM 997 N SER A 71 -15.602 -6.816 4.827 1.00 0.00 N ATOM 998 CA SER A 71 -14.938 -6.840 3.529 1.00 0.00 C ATOM 999 C SER A 71 -15.894 -6.407 2.422 1.00 0.00 C ATOM 1000 O SER A 71 -16.969 -6.981 2.255 1.00 0.00 O ATOM 1001 CB SER A 71 -14.398 -8.241 3.235 1.00 0.00 C ATOM 1002 OG SER A 71 -13.548 -8.232 2.102 1.00 0.00 O ATOM 0 H SER A 71 -15.640 -7.720 5.298 1.00 0.00 H new ATOM 0 HA SER A 71 -14.105 -6.137 3.561 1.00 0.00 H new ATOM 0 HB2 SER A 71 -13.851 -8.612 4.101 1.00 0.00 H new ATOM 0 HB3 SER A 71 -15.229 -8.926 3.065 1.00 0.00 H new ATOM 0 HG SER A 71 -13.215 -9.138 1.936 1.00 0.00 H new ATOM 1008 N GLY A 72 -15.492 -5.390 1.665 1.00 0.00 N ATOM 1009 CA GLY A 72 -16.323 -4.897 0.583 1.00 0.00 C ATOM 1010 C GLY A 72 -15.507 -4.381 -0.586 1.00 0.00 C ATOM 1011 O GLY A 72 -15.762 -3.271 -1.050 1.00 0.00 O ATOM 0 H GLY A 72 -14.606 -4.899 1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -16.979 -5.697 0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -16.963 -4.098 0.956 1.00 0.00 H new TER 1015 GLY A 72 HETATM 1016 ZN ZN A 201 10.421 3.503 6.774 1.00 0.00 ZN HETATM 1017 ZN ZN A 401 -3.059 2.094 5.180 1.00 0.00 ZN