USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 355 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -51:sc= 0.674 USER MOD Single : A 21 ASN : amide:sc= -2.19! C(o=-2.2!,f=-3.7!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 156:sc= 0.0689 (180deg=0.00121) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -155:sc= -0.0751 (180deg=-0.491) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.00397 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= -0.0542 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.321 -28.751 5.822 1.00 0.00 N ATOM 2 CA GLY A 1 11.225 -28.880 6.765 1.00 0.00 C ATOM 3 C GLY A 1 10.834 -27.552 7.383 1.00 0.00 C ATOM 4 O GLY A 1 10.028 -26.811 6.821 1.00 0.00 O ATOM 0 H1 GLY A 1 12.551 -29.685 5.427 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.043 -28.109 5.053 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.155 -28.366 6.310 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.361 -29.310 6.257 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.509 -29.575 7.555 1.00 0.00 H new ATOM 8 N SER A 2 11.405 -27.252 8.545 1.00 0.00 N ATOM 9 CA SER A 2 11.108 -26.007 9.244 1.00 0.00 C ATOM 10 C SER A 2 11.502 -24.801 8.397 1.00 0.00 C ATOM 11 O SER A 2 12.625 -24.717 7.900 1.00 0.00 O ATOM 12 CB SER A 2 11.841 -25.963 10.586 1.00 0.00 C ATOM 13 OG SER A 2 11.240 -25.027 11.465 1.00 0.00 O ATOM 0 H SER A 2 12.076 -27.854 9.022 1.00 0.00 H new ATOM 0 HA SER A 2 10.034 -25.968 9.424 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.831 -26.953 11.042 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.886 -25.697 10.425 1.00 0.00 H new ATOM 0 HG SER A 2 11.726 -25.019 12.316 1.00 0.00 H new ATOM 19 N SER A 3 10.568 -23.868 8.236 1.00 0.00 N ATOM 20 CA SER A 3 10.816 -22.668 7.445 1.00 0.00 C ATOM 21 C SER A 3 11.634 -21.654 8.239 1.00 0.00 C ATOM 22 O SER A 3 12.645 -21.143 7.759 1.00 0.00 O ATOM 23 CB SER A 3 9.492 -22.039 7.006 1.00 0.00 C ATOM 24 OG SER A 3 8.841 -22.845 6.039 1.00 0.00 O ATOM 0 H SER A 3 9.634 -23.920 8.642 1.00 0.00 H new ATOM 0 HA SER A 3 11.385 -22.956 6.561 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.843 -21.908 7.872 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.676 -21.047 6.593 1.00 0.00 H new ATOM 0 HG SER A 3 7.997 -22.423 5.776 1.00 0.00 H new ATOM 30 N GLY A 4 11.189 -21.367 9.459 1.00 0.00 N ATOM 31 CA GLY A 4 11.891 -20.416 10.300 1.00 0.00 C ATOM 32 C GLY A 4 11.198 -19.069 10.355 1.00 0.00 C ATOM 33 O GLY A 4 10.992 -18.512 11.433 1.00 0.00 O ATOM 0 H GLY A 4 10.355 -21.776 9.879 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.974 -20.820 11.309 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.906 -20.284 9.925 1.00 0.00 H new ATOM 37 N SER A 5 10.838 -18.542 9.189 1.00 0.00 N ATOM 38 CA SER A 5 10.170 -17.249 9.108 1.00 0.00 C ATOM 39 C SER A 5 8.697 -17.374 9.487 1.00 0.00 C ATOM 40 O SER A 5 8.074 -18.412 9.265 1.00 0.00 O ATOM 41 CB SER A 5 10.297 -16.672 7.696 1.00 0.00 C ATOM 42 OG SER A 5 9.885 -15.317 7.660 1.00 0.00 O ATOM 0 H SER A 5 10.998 -18.991 8.287 1.00 0.00 H new ATOM 0 HA SER A 5 10.654 -16.574 9.814 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.331 -16.750 7.359 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.692 -17.258 7.004 1.00 0.00 H new ATOM 0 HG SER A 5 9.977 -14.971 6.748 1.00 0.00 H new ATOM 48 N SER A 6 8.148 -16.308 10.060 1.00 0.00 N ATOM 49 CA SER A 6 6.750 -16.299 10.475 1.00 0.00 C ATOM 50 C SER A 6 5.891 -15.531 9.473 1.00 0.00 C ATOM 51 O SER A 6 6.179 -14.381 9.145 1.00 0.00 O ATOM 52 CB SER A 6 6.612 -15.675 11.865 1.00 0.00 C ATOM 53 OG SER A 6 6.922 -16.615 12.879 1.00 0.00 O ATOM 0 H SER A 6 8.649 -15.440 10.247 1.00 0.00 H new ATOM 0 HA SER A 6 6.401 -17.331 10.512 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.275 -14.814 11.948 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.595 -15.308 12.003 1.00 0.00 H new ATOM 0 HG SER A 6 6.828 -16.191 13.758 1.00 0.00 H new ATOM 59 N GLY A 7 4.835 -16.178 8.991 1.00 0.00 N ATOM 60 CA GLY A 7 3.950 -15.542 8.032 1.00 0.00 C ATOM 61 C GLY A 7 2.589 -16.206 7.970 1.00 0.00 C ATOM 62 O GLY A 7 2.434 -17.265 7.361 1.00 0.00 O ATOM 0 H GLY A 7 4.576 -17.131 9.247 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.827 -14.492 8.297 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.410 -15.570 7.044 1.00 0.00 H new ATOM 66 N ASP A 8 1.600 -15.585 8.603 1.00 0.00 N ATOM 67 CA ASP A 8 0.245 -16.122 8.618 1.00 0.00 C ATOM 68 C ASP A 8 -0.483 -15.799 7.317 1.00 0.00 C ATOM 69 O ASP A 8 -0.893 -16.699 6.585 1.00 0.00 O ATOM 70 CB ASP A 8 -0.537 -15.560 9.807 1.00 0.00 C ATOM 71 CG ASP A 8 -2.003 -15.942 9.768 1.00 0.00 C ATOM 72 OD1 ASP A 8 -2.308 -17.084 9.365 1.00 0.00 O ATOM 73 OD2 ASP A 8 -2.846 -15.099 10.141 1.00 0.00 O ATOM 0 H ASP A 8 1.712 -14.709 9.113 1.00 0.00 H new ATOM 0 HA ASP A 8 0.312 -17.205 8.716 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.094 -15.924 10.734 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.448 -14.474 9.816 1.00 0.00 H new ATOM 78 N GLU A 9 -0.639 -14.509 7.037 1.00 0.00 N ATOM 79 CA GLU A 9 -1.319 -14.068 5.825 1.00 0.00 C ATOM 80 C GLU A 9 -0.426 -13.137 5.008 1.00 0.00 C ATOM 81 O GLU A 9 0.216 -12.241 5.552 1.00 0.00 O ATOM 82 CB GLU A 9 -2.628 -13.358 6.177 1.00 0.00 C ATOM 83 CG GLU A 9 -2.427 -12.022 6.872 1.00 0.00 C ATOM 84 CD GLU A 9 -2.161 -10.891 5.896 1.00 0.00 C ATOM 85 OE1 GLU A 9 -2.653 -10.966 4.751 1.00 0.00 O ATOM 86 OE2 GLU A 9 -1.461 -9.931 6.280 1.00 0.00 O ATOM 0 H GLU A 9 -0.304 -13.752 7.632 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.543 -14.949 5.224 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.203 -13.201 5.265 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.222 -14.007 6.820 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.313 -11.787 7.462 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.592 -12.101 7.568 1.00 0.00 H new ATOM 93 N GLY A 10 -0.392 -13.359 3.698 1.00 0.00 N ATOM 94 CA GLY A 10 0.424 -12.533 2.827 1.00 0.00 C ATOM 95 C GLY A 10 -0.327 -12.070 1.595 1.00 0.00 C ATOM 96 O GLY A 10 -0.272 -10.895 1.231 1.00 0.00 O ATOM 0 H GLY A 10 -0.915 -14.096 3.224 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.776 -11.663 3.382 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.306 -13.095 2.521 1.00 0.00 H new ATOM 100 N TYR A 11 -1.031 -12.994 0.951 1.00 0.00 N ATOM 101 CA TYR A 11 -1.794 -12.674 -0.250 1.00 0.00 C ATOM 102 C TYR A 11 -2.766 -11.528 0.011 1.00 0.00 C ATOM 103 O TYR A 11 -3.228 -11.335 1.136 1.00 0.00 O ATOM 104 CB TYR A 11 -2.560 -13.906 -0.736 1.00 0.00 C ATOM 105 CG TYR A 11 -3.786 -14.222 0.090 1.00 0.00 C ATOM 106 CD1 TYR A 11 -3.673 -14.578 1.429 1.00 0.00 C ATOM 107 CD2 TYR A 11 -5.057 -14.165 -0.467 1.00 0.00 C ATOM 108 CE1 TYR A 11 -4.790 -14.868 2.188 1.00 0.00 C ATOM 109 CE2 TYR A 11 -6.180 -14.452 0.285 1.00 0.00 C ATOM 110 CZ TYR A 11 -6.041 -14.803 1.611 1.00 0.00 C ATOM 111 OH TYR A 11 -7.157 -15.091 2.363 1.00 0.00 O ATOM 0 H TYR A 11 -1.089 -13.970 1.240 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.092 -12.362 -1.023 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.861 -13.751 -1.772 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.892 -14.767 -0.723 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.695 -14.629 1.884 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.169 -13.892 -1.506 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.684 -15.144 3.227 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.161 -14.402 -0.163 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.959 -14.997 1.807 1.00 0.00 H new ATOM 121 N TRP A 12 -3.072 -10.771 -1.036 1.00 0.00 N ATOM 122 CA TRP A 12 -3.990 -9.643 -0.922 1.00 0.00 C ATOM 123 C TRP A 12 -4.999 -9.644 -2.065 1.00 0.00 C ATOM 124 O TRP A 12 -4.625 -9.572 -3.236 1.00 0.00 O ATOM 125 CB TRP A 12 -3.213 -8.326 -0.912 1.00 0.00 C ATOM 126 CG TRP A 12 -2.215 -8.216 -2.026 1.00 0.00 C ATOM 127 CD1 TRP A 12 -1.006 -8.846 -2.108 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.341 -7.428 -3.214 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.373 -8.497 -3.276 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.171 -7.629 -3.973 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.328 -6.574 -3.713 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -0.964 -7.006 -5.200 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.121 -5.956 -4.931 1.00 0.00 C ATOM 134 CH2 TRP A 12 -1.947 -6.175 -5.664 1.00 0.00 C ATOM 0 H TRP A 12 -2.698 -10.917 -1.974 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.534 -9.743 0.017 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.917 -7.497 -0.981 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.695 -8.225 0.042 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.607 -9.519 -1.364 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.543 -8.830 -3.576 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.237 -6.400 -3.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.059 -7.173 -5.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.877 -5.293 -5.325 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.815 -5.678 -6.614 1.00 0.00 H new ATOM 145 N ASP A 13 -6.279 -9.727 -1.718 1.00 0.00 N ATOM 146 CA ASP A 13 -7.342 -9.736 -2.716 1.00 0.00 C ATOM 147 C ASP A 13 -7.355 -8.433 -3.509 1.00 0.00 C ATOM 148 O ASP A 13 -7.419 -7.345 -2.935 1.00 0.00 O ATOM 149 CB ASP A 13 -8.699 -9.952 -2.045 1.00 0.00 C ATOM 150 CG ASP A 13 -9.319 -8.656 -1.561 1.00 0.00 C ATOM 151 OD1 ASP A 13 -9.050 -8.265 -0.407 1.00 0.00 O ATOM 152 OD2 ASP A 13 -10.073 -8.032 -2.338 1.00 0.00 O ATOM 0 H ASP A 13 -6.605 -9.789 -0.754 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.151 -10.558 -3.406 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.377 -10.435 -2.749 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.580 -10.632 -1.201 1.00 0.00 H new ATOM 157 N CYS A 14 -7.291 -8.549 -4.831 1.00 0.00 N ATOM 158 CA CYS A 14 -7.293 -7.381 -5.704 1.00 0.00 C ATOM 159 C CYS A 14 -8.664 -6.710 -5.711 1.00 0.00 C ATOM 160 O CYS A 14 -9.648 -7.280 -5.239 1.00 0.00 O ATOM 161 CB CYS A 14 -6.902 -7.782 -7.127 1.00 0.00 C ATOM 162 SG CYS A 14 -6.491 -6.374 -8.209 1.00 0.00 S ATOM 0 H CYS A 14 -7.237 -9.441 -5.322 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.562 -6.670 -5.320 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.045 -8.454 -7.081 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.723 -8.343 -7.574 1.00 0.00 H new ATOM 167 N SER A 15 -8.720 -5.497 -6.249 1.00 0.00 N ATOM 168 CA SER A 15 -9.968 -4.746 -6.315 1.00 0.00 C ATOM 169 C SER A 15 -10.435 -4.593 -7.759 1.00 0.00 C ATOM 170 O SER A 15 -11.634 -4.588 -8.039 1.00 0.00 O ATOM 171 CB SER A 15 -9.793 -3.367 -5.675 1.00 0.00 C ATOM 172 OG SER A 15 -9.827 -3.453 -4.261 1.00 0.00 O ATOM 0 H SER A 15 -7.915 -5.012 -6.646 1.00 0.00 H new ATOM 0 HA SER A 15 -10.726 -5.301 -5.763 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.845 -2.933 -5.993 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.582 -2.699 -6.021 1.00 0.00 H new ATOM 0 HG SER A 15 -9.711 -2.559 -3.876 1.00 0.00 H new ATOM 178 N VAL A 16 -9.478 -4.469 -8.674 1.00 0.00 N ATOM 179 CA VAL A 16 -9.789 -4.318 -10.090 1.00 0.00 C ATOM 180 C VAL A 16 -10.170 -5.655 -10.715 1.00 0.00 C ATOM 181 O VAL A 16 -11.292 -5.834 -11.189 1.00 0.00 O ATOM 182 CB VAL A 16 -8.600 -3.721 -10.865 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.924 -3.623 -12.348 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.227 -2.358 -10.302 1.00 0.00 C ATOM 0 H VAL A 16 -8.481 -4.470 -8.459 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.636 -3.635 -10.157 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.743 -4.384 -10.747 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.072 -3.199 -12.879 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.138 -4.617 -12.740 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.795 -2.983 -12.489 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.385 -1.951 -10.862 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.079 -1.684 -10.387 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.949 -2.461 -9.253 1.00 0.00 H new ATOM 194 N CYS A 17 -9.228 -6.592 -10.713 1.00 0.00 N ATOM 195 CA CYS A 17 -9.463 -7.915 -11.280 1.00 0.00 C ATOM 196 C CYS A 17 -9.658 -8.952 -10.178 1.00 0.00 C ATOM 197 O CYS A 17 -9.746 -10.151 -10.446 1.00 0.00 O ATOM 198 CB CYS A 17 -8.294 -8.323 -12.178 1.00 0.00 C ATOM 199 SG CYS A 17 -6.760 -8.706 -11.274 1.00 0.00 S ATOM 0 H CYS A 17 -8.294 -6.460 -10.325 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.373 -7.870 -11.878 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.586 -9.196 -12.762 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.095 -7.518 -12.885 1.00 0.00 H new ATOM 204 N THR A 18 -9.726 -8.482 -8.936 1.00 0.00 N ATOM 205 CA THR A 18 -9.910 -9.368 -7.793 1.00 0.00 C ATOM 206 C THR A 18 -9.052 -10.621 -7.925 1.00 0.00 C ATOM 207 O THR A 18 -9.432 -11.697 -7.463 1.00 0.00 O ATOM 208 CB THR A 18 -11.385 -9.784 -7.636 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.572 -10.466 -6.391 1.00 0.00 O ATOM 210 CG2 THR A 18 -11.819 -10.683 -8.783 1.00 0.00 C ATOM 0 H THR A 18 -9.656 -7.493 -8.696 1.00 0.00 H new ATOM 0 HA THR A 18 -9.601 -8.811 -6.909 1.00 0.00 H new ATOM 0 HB THR A 18 -11.997 -8.882 -7.651 1.00 0.00 H new ATOM 0 HG1 THR A 18 -10.909 -11.183 -6.308 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.864 -10.964 -8.650 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.704 -10.150 -9.727 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.201 -11.581 -8.795 1.00 0.00 H new ATOM 218 N PHE A 19 -7.892 -10.475 -8.558 1.00 0.00 N ATOM 219 CA PHE A 19 -6.980 -11.596 -8.750 1.00 0.00 C ATOM 220 C PHE A 19 -6.178 -11.868 -7.481 1.00 0.00 C ATOM 221 O PHE A 19 -5.795 -10.942 -6.765 1.00 0.00 O ATOM 222 CB PHE A 19 -6.031 -11.313 -9.917 1.00 0.00 C ATOM 223 CG PHE A 19 -4.978 -12.369 -10.101 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.309 -13.615 -10.607 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.657 -12.114 -9.770 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.342 -14.588 -10.777 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.686 -13.083 -9.939 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.029 -14.321 -10.444 1.00 0.00 C ATOM 0 H PHE A 19 -7.562 -9.591 -8.946 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.574 -12.481 -8.979 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.612 -11.226 -10.835 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.545 -10.351 -9.755 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.334 -13.829 -10.872 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.383 -11.147 -9.375 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.613 -15.557 -11.170 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.660 -12.872 -9.676 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.272 -15.079 -10.578 1.00 0.00 H new ATOM 238 N ARG A 20 -5.927 -13.145 -7.209 1.00 0.00 N ATOM 239 CA ARG A 20 -5.173 -13.540 -6.026 1.00 0.00 C ATOM 240 C ARG A 20 -3.687 -13.238 -6.203 1.00 0.00 C ATOM 241 O ARG A 20 -3.022 -13.825 -7.055 1.00 0.00 O ATOM 242 CB ARG A 20 -5.371 -15.030 -5.743 1.00 0.00 C ATOM 243 CG ARG A 20 -5.004 -15.435 -4.325 1.00 0.00 C ATOM 244 CD ARG A 20 -5.088 -16.941 -4.136 1.00 0.00 C ATOM 245 NE ARG A 20 -3.960 -17.635 -4.752 1.00 0.00 N ATOM 246 CZ ARG A 20 -3.843 -18.957 -4.792 1.00 0.00 C ATOM 247 NH1 ARG A 20 -4.781 -19.725 -4.255 1.00 0.00 N ATOM 248 NH2 ARG A 20 -2.788 -19.514 -5.372 1.00 0.00 N ATOM 0 H ARG A 20 -6.235 -13.923 -7.792 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.545 -12.964 -5.179 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.413 -15.291 -5.928 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.768 -15.607 -6.444 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.994 -15.095 -4.098 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.672 -14.941 -3.620 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.117 -17.171 -3.071 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.019 -17.309 -4.567 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.221 -17.073 -5.175 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.595 -19.300 -3.810 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.689 -20.740 -4.287 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.065 -18.927 -5.788 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.699 -20.530 -5.402 1.00 0.00 H new ATOM 262 N ASN A 21 -3.175 -12.318 -5.392 1.00 0.00 N ATOM 263 CA ASN A 21 -1.769 -11.937 -5.459 1.00 0.00 C ATOM 264 C ASN A 21 -1.048 -12.285 -4.161 1.00 0.00 C ATOM 265 O ASN A 21 -1.681 -12.512 -3.129 1.00 0.00 O ATOM 266 CB ASN A 21 -1.638 -10.439 -5.743 1.00 0.00 C ATOM 267 CG ASN A 21 -2.299 -10.038 -7.047 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.646 -9.959 -8.088 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.601 -9.781 -6.996 1.00 0.00 N ATOM 0 H ASN A 21 -3.713 -11.823 -4.681 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.305 -12.496 -6.272 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.086 -9.876 -4.924 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.582 -10.169 -5.776 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.100 -9.505 -7.842 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.102 -9.859 -6.111 1.00 0.00 H new ATOM 276 N SER A 22 0.279 -12.325 -4.219 1.00 0.00 N ATOM 277 CA SER A 22 1.087 -12.649 -3.049 1.00 0.00 C ATOM 278 C SER A 22 1.552 -11.379 -2.342 1.00 0.00 C ATOM 279 O SER A 22 1.591 -10.303 -2.938 1.00 0.00 O ATOM 280 CB SER A 22 2.296 -13.492 -3.455 1.00 0.00 C ATOM 281 OG SER A 22 1.891 -14.693 -4.089 1.00 0.00 O ATOM 0 H SER A 22 0.818 -12.137 -5.064 1.00 0.00 H new ATOM 0 HA SER A 22 0.469 -13.223 -2.359 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.933 -12.919 -4.128 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.893 -13.726 -2.573 1.00 0.00 H new ATOM 0 HG SER A 22 2.683 -15.213 -4.340 1.00 0.00 H new ATOM 287 N ALA A 23 1.904 -11.514 -1.068 1.00 0.00 N ATOM 288 CA ALA A 23 2.368 -10.380 -0.279 1.00 0.00 C ATOM 289 C ALA A 23 3.622 -9.763 -0.890 1.00 0.00 C ATOM 290 O ALA A 23 3.714 -8.546 -1.042 1.00 0.00 O ATOM 291 CB ALA A 23 2.634 -10.808 1.156 1.00 0.00 C ATOM 0 H ALA A 23 1.877 -12.398 -0.560 1.00 0.00 H new ATOM 0 HA ALA A 23 1.584 -9.623 -0.281 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.980 -9.951 1.733 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.715 -11.195 1.596 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.398 -11.586 1.168 1.00 0.00 H new ATOM 297 N GLU A 24 4.585 -10.612 -1.237 1.00 0.00 N ATOM 298 CA GLU A 24 5.834 -10.148 -1.830 1.00 0.00 C ATOM 299 C GLU A 24 5.566 -9.135 -2.939 1.00 0.00 C ATOM 300 O GLU A 24 6.163 -8.059 -2.969 1.00 0.00 O ATOM 301 CB GLU A 24 6.630 -11.331 -2.385 1.00 0.00 C ATOM 302 CG GLU A 24 7.441 -12.067 -1.332 1.00 0.00 C ATOM 303 CD GLU A 24 8.538 -11.207 -0.734 1.00 0.00 C ATOM 304 OE1 GLU A 24 8.997 -10.270 -1.421 1.00 0.00 O ATOM 305 OE2 GLU A 24 8.937 -11.471 0.420 1.00 0.00 O ATOM 0 H GLU A 24 4.524 -11.623 -1.118 1.00 0.00 H new ATOM 0 HA GLU A 24 6.418 -9.660 -1.050 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.941 -12.032 -2.857 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.303 -10.972 -3.164 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.776 -12.405 -0.537 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.885 -12.958 -1.777 1.00 0.00 H new ATOM 312 N ALA A 25 4.665 -9.488 -3.850 1.00 0.00 N ATOM 313 CA ALA A 25 4.317 -8.611 -4.961 1.00 0.00 C ATOM 314 C ALA A 25 3.562 -7.380 -4.472 1.00 0.00 C ATOM 315 O ALA A 25 2.436 -7.483 -3.984 1.00 0.00 O ATOM 316 CB ALA A 25 3.490 -9.365 -5.991 1.00 0.00 C ATOM 0 H ALA A 25 4.163 -10.376 -3.840 1.00 0.00 H new ATOM 0 HA ALA A 25 5.242 -8.276 -5.430 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.238 -8.697 -6.815 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.065 -10.209 -6.372 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.574 -9.730 -5.526 1.00 0.00 H new ATOM 322 N PHE A 26 4.189 -6.215 -4.605 1.00 0.00 N ATOM 323 CA PHE A 26 3.576 -4.964 -4.174 1.00 0.00 C ATOM 324 C PHE A 26 2.356 -4.634 -5.029 1.00 0.00 C ATOM 325 O PHE A 26 1.336 -4.168 -4.521 1.00 0.00 O ATOM 326 CB PHE A 26 4.591 -3.821 -4.252 1.00 0.00 C ATOM 327 CG PHE A 26 4.609 -3.124 -5.582 1.00 0.00 C ATOM 328 CD1 PHE A 26 5.427 -3.576 -6.605 1.00 0.00 C ATOM 329 CD2 PHE A 26 3.806 -2.018 -5.810 1.00 0.00 C ATOM 330 CE1 PHE A 26 5.446 -2.935 -7.830 1.00 0.00 C ATOM 331 CE2 PHE A 26 3.820 -1.374 -7.033 1.00 0.00 C ATOM 332 CZ PHE A 26 4.640 -1.834 -8.044 1.00 0.00 C ATOM 0 H PHE A 26 5.121 -6.112 -5.008 1.00 0.00 H new ATOM 0 HA PHE A 26 3.252 -5.084 -3.140 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.367 -3.093 -3.472 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.586 -4.215 -4.044 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.057 -4.438 -6.444 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.162 -1.655 -5.023 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.090 -3.295 -8.619 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.190 -0.512 -7.197 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.651 -1.334 -9.001 1.00 0.00 H new ATOM 342 N LYS A 27 2.468 -4.878 -6.330 1.00 0.00 N ATOM 343 CA LYS A 27 1.376 -4.609 -7.257 1.00 0.00 C ATOM 344 C LYS A 27 0.810 -5.907 -7.823 1.00 0.00 C ATOM 345 O LYS A 27 1.447 -6.958 -7.751 1.00 0.00 O ATOM 346 CB LYS A 27 1.858 -3.710 -8.398 1.00 0.00 C ATOM 347 CG LYS A 27 3.152 -4.181 -9.038 1.00 0.00 C ATOM 348 CD LYS A 27 2.903 -5.274 -10.063 1.00 0.00 C ATOM 349 CE LYS A 27 4.194 -5.975 -10.457 1.00 0.00 C ATOM 350 NZ LYS A 27 4.009 -6.851 -11.646 1.00 0.00 N ATOM 0 H LYS A 27 3.306 -5.262 -6.767 1.00 0.00 H new ATOM 0 HA LYS A 27 0.585 -4.097 -6.709 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.082 -3.659 -9.162 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.998 -2.698 -8.018 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.649 -3.338 -9.518 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.826 -4.552 -8.266 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.202 -6.003 -9.656 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.437 -4.843 -10.949 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.961 -5.230 -10.670 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.554 -6.572 -9.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.922 -6.983 -12.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.640 -7.775 -11.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.335 -6.408 -12.302 1.00 0.00 H new ATOM 364 N CYS A 28 -0.391 -5.827 -8.388 1.00 0.00 N ATOM 365 CA CYS A 28 -1.043 -6.995 -8.968 1.00 0.00 C ATOM 366 C CYS A 28 -0.286 -7.485 -10.199 1.00 0.00 C ATOM 367 O CYS A 28 0.515 -6.754 -10.780 1.00 0.00 O ATOM 368 CB CYS A 28 -2.489 -6.665 -9.342 1.00 0.00 C ATOM 369 SG CYS A 28 -3.488 -8.117 -9.802 1.00 0.00 S ATOM 0 H CYS A 28 -0.932 -4.965 -8.456 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.041 -7.790 -8.222 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.965 -6.162 -8.500 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.486 -5.961 -10.174 1.00 0.00 H new ATOM 374 N MET A 29 -0.548 -8.728 -10.591 1.00 0.00 N ATOM 375 CA MET A 29 0.107 -9.315 -11.755 1.00 0.00 C ATOM 376 C MET A 29 -0.864 -9.429 -12.925 1.00 0.00 C ATOM 377 O MET A 29 -0.465 -9.338 -14.086 1.00 0.00 O ATOM 378 CB MET A 29 0.670 -10.695 -11.407 1.00 0.00 C ATOM 379 CG MET A 29 1.804 -11.135 -12.318 1.00 0.00 C ATOM 380 SD MET A 29 2.584 -12.665 -11.767 1.00 0.00 S ATOM 381 CE MET A 29 2.006 -13.809 -13.018 1.00 0.00 C ATOM 0 H MET A 29 -1.208 -9.347 -10.121 1.00 0.00 H new ATOM 0 HA MET A 29 0.927 -8.660 -12.049 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.026 -10.684 -10.377 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.133 -11.430 -11.459 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.421 -11.271 -13.329 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.554 -10.346 -12.365 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.405 -14.803 -12.814 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.917 -13.845 -13.003 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.344 -13.476 -13.999 1.00 0.00 H new ATOM 391 N MET A 30 -2.140 -9.629 -12.612 1.00 0.00 N ATOM 392 CA MET A 30 -3.168 -9.755 -13.640 1.00 0.00 C ATOM 393 C MET A 30 -3.474 -8.400 -14.270 1.00 0.00 C ATOM 394 O MET A 30 -3.186 -8.172 -15.446 1.00 0.00 O ATOM 395 CB MET A 30 -4.443 -10.354 -13.044 1.00 0.00 C ATOM 396 CG MET A 30 -5.708 -9.946 -13.783 1.00 0.00 C ATOM 397 SD MET A 30 -5.705 -10.471 -15.508 1.00 0.00 S ATOM 398 CE MET A 30 -7.458 -10.452 -15.871 1.00 0.00 C ATOM 0 H MET A 30 -2.487 -9.707 -11.656 1.00 0.00 H new ATOM 0 HA MET A 30 -2.792 -10.420 -14.417 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.362 -11.441 -13.051 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.526 -10.047 -12.001 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.573 -10.375 -13.278 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.817 -8.862 -13.737 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.619 -10.755 -16.906 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.975 -11.144 -15.206 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.849 -9.446 -15.723 1.00 0.00 H new ATOM 408 N CYS A 31 -4.060 -7.504 -13.483 1.00 0.00 N ATOM 409 CA CYS A 31 -4.407 -6.173 -13.964 1.00 0.00 C ATOM 410 C CYS A 31 -3.231 -5.213 -13.801 1.00 0.00 C ATOM 411 O CYS A 31 -3.123 -4.220 -14.521 1.00 0.00 O ATOM 412 CB CYS A 31 -5.625 -5.636 -13.210 1.00 0.00 C ATOM 413 SG CYS A 31 -5.282 -5.155 -11.487 1.00 0.00 S ATOM 0 H CYS A 31 -4.305 -7.676 -12.508 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.649 -6.249 -15.024 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.018 -4.772 -13.746 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.406 -6.396 -13.215 1.00 0.00 H new ATOM 418 N ASP A 32 -2.354 -5.516 -12.850 1.00 0.00 N ATOM 419 CA ASP A 32 -1.186 -4.682 -12.593 1.00 0.00 C ATOM 420 C ASP A 32 -1.599 -3.331 -12.018 1.00 0.00 C ATOM 421 O ASP A 32 -1.116 -2.285 -12.453 1.00 0.00 O ATOM 422 CB ASP A 32 -0.385 -4.479 -13.880 1.00 0.00 C ATOM 423 CG ASP A 32 1.073 -4.162 -13.610 1.00 0.00 C ATOM 424 OD1 ASP A 32 1.862 -5.112 -13.426 1.00 0.00 O ATOM 425 OD2 ASP A 32 1.425 -2.964 -13.582 1.00 0.00 O ATOM 0 H ASP A 32 -2.430 -6.333 -12.244 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.560 -5.192 -11.861 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.451 -5.379 -14.491 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -0.829 -3.668 -14.457 1.00 0.00 H new ATOM 430 N VAL A 33 -2.498 -3.360 -11.039 1.00 0.00 N ATOM 431 CA VAL A 33 -2.977 -2.138 -10.404 1.00 0.00 C ATOM 432 C VAL A 33 -2.222 -1.859 -9.109 1.00 0.00 C ATOM 433 O VAL A 33 -1.825 -2.783 -8.399 1.00 0.00 O ATOM 434 CB VAL A 33 -4.485 -2.216 -10.101 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.746 -3.153 -8.931 1.00 0.00 C ATOM 436 CG2 VAL A 33 -5.044 -0.830 -9.819 1.00 0.00 C ATOM 0 H VAL A 33 -2.909 -4.217 -10.668 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.798 -1.325 -11.107 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.994 -2.616 -10.978 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.817 -3.196 -8.731 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.382 -4.151 -9.176 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.226 -2.784 -8.047 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.111 -0.904 -9.607 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.532 -0.399 -8.958 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.891 -0.192 -10.689 1.00 0.00 H new ATOM 446 N ARG A 34 -2.029 -0.580 -8.807 1.00 0.00 N ATOM 447 CA ARG A 34 -1.321 -0.179 -7.597 1.00 0.00 C ATOM 448 C ARG A 34 -2.065 -0.651 -6.351 1.00 0.00 C ATOM 449 O ARG A 34 -3.295 -0.663 -6.316 1.00 0.00 O ATOM 450 CB ARG A 34 -1.153 1.341 -7.558 1.00 0.00 C ATOM 451 CG ARG A 34 -0.624 1.862 -6.232 1.00 0.00 C ATOM 452 CD ARG A 34 -1.753 2.144 -5.254 1.00 0.00 C ATOM 453 NE ARG A 34 -1.363 3.112 -4.232 1.00 0.00 N ATOM 454 CZ ARG A 34 -2.175 3.531 -3.268 1.00 0.00 C ATOM 455 NH1 ARG A 34 -3.416 3.068 -3.195 1.00 0.00 N ATOM 456 NH2 ARG A 34 -1.747 4.413 -2.374 1.00 0.00 N ATOM 0 H ARG A 34 -2.353 0.197 -9.383 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.336 -0.646 -7.611 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.473 1.643 -8.355 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.115 1.810 -7.765 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.060 1.131 -5.799 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.051 2.774 -6.401 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.619 2.521 -5.799 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -2.058 1.214 -4.775 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.415 3.487 -4.260 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.748 2.389 -3.880 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -4.038 3.391 -2.454 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.793 4.770 -2.426 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.372 4.734 -1.634 1.00 0.00 H new ATOM 470 N LYS A 35 -1.309 -1.039 -5.329 1.00 0.00 N ATOM 471 CA LYS A 35 -1.895 -1.512 -4.080 1.00 0.00 C ATOM 472 C LYS A 35 -1.775 -0.453 -2.988 1.00 0.00 C ATOM 473 O LYS A 35 -0.824 0.327 -2.969 1.00 0.00 O ATOM 474 CB LYS A 35 -1.211 -2.805 -3.629 1.00 0.00 C ATOM 475 CG LYS A 35 0.045 -2.574 -2.807 1.00 0.00 C ATOM 476 CD LYS A 35 0.440 -3.819 -2.031 1.00 0.00 C ATOM 477 CE LYS A 35 -0.229 -3.860 -0.666 1.00 0.00 C ATOM 478 NZ LYS A 35 0.263 -2.774 0.226 1.00 0.00 N ATOM 0 H LYS A 35 -0.289 -1.035 -5.341 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.952 -1.710 -4.255 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.916 -3.393 -3.042 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.956 -3.397 -4.508 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.863 -2.280 -3.465 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.119 -1.749 -2.114 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.163 -4.707 -2.600 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.523 -3.844 -1.908 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.308 -3.769 -0.788 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.041 -4.827 -0.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.138 -3.057 1.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.271 -2.602 0.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.277 -1.904 0.044 1.00 0.00 H new ATOM 492 N GLY A 36 -2.745 -0.434 -2.079 1.00 0.00 N ATOM 493 CA GLY A 36 -2.728 0.532 -0.996 1.00 0.00 C ATOM 494 C GLY A 36 -3.857 0.316 -0.009 1.00 0.00 C ATOM 495 O GLY A 36 -4.794 1.112 0.059 1.00 0.00 O ATOM 0 H GLY A 36 -3.542 -1.070 -2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.774 0.469 -0.472 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.799 1.538 -1.409 1.00 0.00 H new ATOM 499 N THR A 37 -3.772 -0.766 0.759 1.00 0.00 N ATOM 500 CA THR A 37 -4.796 -1.087 1.745 1.00 0.00 C ATOM 501 C THR A 37 -4.419 -0.552 3.122 1.00 0.00 C ATOM 502 O THR A 37 -5.278 -0.095 3.877 1.00 0.00 O ATOM 503 CB THR A 37 -5.026 -2.607 1.843 1.00 0.00 C ATOM 504 OG1 THR A 37 -3.771 -3.285 1.974 1.00 0.00 O ATOM 505 CG2 THR A 37 -5.761 -3.123 0.615 1.00 0.00 C ATOM 0 H THR A 37 -3.003 -1.435 0.717 1.00 0.00 H new ATOM 0 HA THR A 37 -5.717 -0.609 1.411 1.00 0.00 H new ATOM 0 HB THR A 37 -5.638 -2.804 2.723 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.926 -4.251 2.037 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.912 -4.199 0.707 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.728 -2.626 0.534 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.170 -2.914 -0.277 1.00 0.00 H new ATOM 513 N SER A 38 -3.131 -0.611 3.443 1.00 0.00 N ATOM 514 CA SER A 38 -2.641 -0.135 4.731 1.00 0.00 C ATOM 515 C SER A 38 -2.036 1.260 4.601 1.00 0.00 C ATOM 516 O SER A 38 -1.373 1.572 3.611 1.00 0.00 O ATOM 517 CB SER A 38 -1.601 -1.104 5.295 1.00 0.00 C ATOM 518 OG SER A 38 -1.419 -0.905 6.686 1.00 0.00 O ATOM 0 H SER A 38 -2.407 -0.984 2.828 1.00 0.00 H new ATOM 0 HA SER A 38 -3.487 -0.082 5.416 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.918 -2.130 5.110 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.652 -0.965 4.777 1.00 0.00 H new ATOM 0 HG SER A 38 -0.751 -1.538 7.022 1.00 0.00 H new ATOM 524 N THR A 39 -2.270 2.096 5.608 1.00 0.00 N ATOM 525 CA THR A 39 -1.750 3.457 5.607 1.00 0.00 C ATOM 526 C THR A 39 -0.244 3.471 5.368 1.00 0.00 C ATOM 527 O THR A 39 0.258 4.250 4.558 1.00 0.00 O ATOM 528 CB THR A 39 -2.053 4.175 6.935 1.00 0.00 C ATOM 529 OG1 THR A 39 -3.451 4.082 7.234 1.00 0.00 O ATOM 530 CG2 THR A 39 -1.640 5.638 6.867 1.00 0.00 C ATOM 0 H THR A 39 -2.816 1.854 6.435 1.00 0.00 H new ATOM 0 HA THR A 39 -2.249 3.985 4.794 1.00 0.00 H new ATOM 0 HB THR A 39 -1.479 3.689 7.724 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.636 4.539 8.081 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.864 6.124 7.817 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.570 5.705 6.668 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.189 6.134 6.067 1.00 0.00 H new ATOM 538 N ARG A 40 0.471 2.603 6.076 1.00 0.00 N ATOM 539 CA ARG A 40 1.920 2.516 5.940 1.00 0.00 C ATOM 540 C ARG A 40 2.314 2.240 4.493 1.00 0.00 C ATOM 541 O ARG A 40 2.144 1.128 3.992 1.00 0.00 O ATOM 542 CB ARG A 40 2.473 1.417 6.850 1.00 0.00 C ATOM 543 CG ARG A 40 2.446 1.777 8.326 1.00 0.00 C ATOM 544 CD ARG A 40 1.147 1.337 8.983 1.00 0.00 C ATOM 545 NE ARG A 40 1.289 1.182 10.428 1.00 0.00 N ATOM 546 CZ ARG A 40 0.543 0.357 11.155 1.00 0.00 C ATOM 547 NH1 ARG A 40 -0.391 -0.383 10.575 1.00 0.00 N ATOM 548 NH2 ARG A 40 0.733 0.272 12.466 1.00 0.00 N ATOM 0 H ARG A 40 0.071 1.950 6.750 1.00 0.00 H new ATOM 0 HA ARG A 40 2.347 3.474 6.238 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.896 0.505 6.697 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.500 1.197 6.557 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.289 1.306 8.832 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.567 2.854 8.441 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.368 2.070 8.772 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.822 0.392 8.547 1.00 0.00 H new ATOM 0 HE ARG A 40 1.999 1.737 10.905 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.539 -0.320 9.568 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.962 -1.015 11.136 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.451 0.840 12.915 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.160 -0.361 13.024 1.00 0.00 H new ATOM 562 N LYS A 41 2.842 3.260 3.824 1.00 0.00 N ATOM 563 CA LYS A 41 3.262 3.129 2.434 1.00 0.00 C ATOM 564 C LYS A 41 4.310 2.030 2.284 1.00 0.00 C ATOM 565 O LYS A 41 5.104 1.768 3.188 1.00 0.00 O ATOM 566 CB LYS A 41 3.824 4.457 1.922 1.00 0.00 C ATOM 567 CG LYS A 41 2.830 5.604 1.990 1.00 0.00 C ATOM 568 CD LYS A 41 3.533 6.941 2.161 1.00 0.00 C ATOM 569 CE LYS A 41 2.652 7.944 2.890 1.00 0.00 C ATOM 570 NZ LYS A 41 3.087 9.347 2.641 1.00 0.00 N ATOM 0 H LYS A 41 2.989 4.187 4.223 1.00 0.00 H new ATOM 0 HA LYS A 41 2.389 2.858 1.841 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.707 4.717 2.505 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.150 4.330 0.890 1.00 0.00 H new ATOM 0 HG2 LYS A 41 2.230 5.621 1.080 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.144 5.443 2.822 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.460 6.798 2.717 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.806 7.338 1.183 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.618 7.821 2.567 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.678 7.740 3.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.462 10.001 3.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.065 9.471 2.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.038 9.550 1.622 1.00 0.00 H new ATOM 584 N PRO A 42 4.315 1.372 1.115 1.00 0.00 N ATOM 585 CA PRO A 42 5.262 0.293 0.818 1.00 0.00 C ATOM 586 C PRO A 42 6.689 0.804 0.649 1.00 0.00 C ATOM 587 O PRO A 42 7.025 1.410 -0.368 1.00 0.00 O ATOM 588 CB PRO A 42 4.741 -0.283 -0.501 1.00 0.00 C ATOM 589 CG PRO A 42 3.996 0.839 -1.137 1.00 0.00 C ATOM 590 CD PRO A 42 3.398 1.632 -0.007 1.00 0.00 C ATOM 0 HA PRO A 42 5.315 -0.436 1.626 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.560 -0.624 -1.135 1.00 0.00 H new ATOM 0 HB3 PRO A 42 4.092 -1.142 -0.329 1.00 0.00 H new ATOM 0 HG2 PRO A 42 4.662 1.458 -1.739 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.220 0.464 -1.804 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.346 2.694 -0.245 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.383 1.306 0.220 1.00 0.00 H new ATOM 598 N ARG A 43 7.524 0.554 1.652 1.00 0.00 N ATOM 599 CA ARG A 43 8.915 0.989 1.614 1.00 0.00 C ATOM 600 C ARG A 43 9.827 -0.143 1.151 1.00 0.00 C ATOM 601 O ARG A 43 9.785 -1.259 1.670 1.00 0.00 O ATOM 602 CB ARG A 43 9.356 1.481 2.994 1.00 0.00 C ATOM 603 CG ARG A 43 10.816 1.900 3.054 1.00 0.00 C ATOM 604 CD ARG A 43 11.001 3.338 2.593 1.00 0.00 C ATOM 605 NE ARG A 43 12.386 3.619 2.222 1.00 0.00 N ATOM 606 CZ ARG A 43 12.823 4.825 1.877 1.00 0.00 C ATOM 607 NH1 ARG A 43 11.990 5.855 1.856 1.00 0.00 N ATOM 608 NH2 ARG A 43 14.098 5.001 1.553 1.00 0.00 N ATOM 0 H ARG A 43 7.262 0.053 2.501 1.00 0.00 H new ATOM 0 HA ARG A 43 8.993 1.810 0.901 1.00 0.00 H new ATOM 0 HB2 ARG A 43 8.732 2.326 3.285 1.00 0.00 H new ATOM 0 HB3 ARG A 43 9.183 0.690 3.724 1.00 0.00 H new ATOM 0 HG2 ARG A 43 11.185 1.793 4.074 1.00 0.00 H new ATOM 0 HG3 ARG A 43 11.412 1.236 2.428 1.00 0.00 H new ATOM 0 HD2 ARG A 43 10.351 3.532 1.740 1.00 0.00 H new ATOM 0 HD3 ARG A 43 10.694 4.016 3.389 1.00 0.00 H new ATOM 0 HE ARG A 43 13.053 2.848 2.228 1.00 0.00 H new ATOM 0 HH11 ARG A 43 11.010 5.723 2.105 1.00 0.00 H new ATOM 0 HH12 ARG A 43 12.329 6.780 1.591 1.00 0.00 H new ATOM 0 HH21 ARG A 43 14.742 4.210 1.569 1.00 0.00 H new ATOM 0 HH22 ARG A 43 14.434 5.927 1.288 1.00 0.00 H new ATOM 622 N PRO A 44 10.671 0.149 0.149 1.00 0.00 N ATOM 623 CA PRO A 44 11.608 -0.832 -0.406 1.00 0.00 C ATOM 624 C PRO A 44 12.729 -1.179 0.568 1.00 0.00 C ATOM 625 O PRO A 44 12.910 -0.510 1.585 1.00 0.00 O ATOM 626 CB PRO A 44 12.173 -0.123 -1.640 1.00 0.00 C ATOM 627 CG PRO A 44 12.024 1.330 -1.344 1.00 0.00 C ATOM 628 CD PRO A 44 10.775 1.458 -0.517 1.00 0.00 C ATOM 0 HA PRO A 44 11.120 -1.781 -0.628 1.00 0.00 H new ATOM 0 HB2 PRO A 44 13.217 -0.388 -1.805 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.627 -0.401 -2.541 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.891 1.709 -0.803 1.00 0.00 H new ATOM 0 HG3 PRO A 44 11.944 1.909 -2.264 1.00 0.00 H new ATOM 0 HD2 PRO A 44 10.853 2.271 0.205 1.00 0.00 H new ATOM 0 HD3 PRO A 44 9.902 1.664 -1.137 1.00 0.00 H new ATOM 636 N VAL A 45 13.479 -2.229 0.250 1.00 0.00 N ATOM 637 CA VAL A 45 14.584 -2.664 1.096 1.00 0.00 C ATOM 638 C VAL A 45 15.813 -3.008 0.262 1.00 0.00 C ATOM 639 O VAL A 45 15.722 -3.737 -0.725 1.00 0.00 O ATOM 640 CB VAL A 45 14.193 -3.889 1.944 1.00 0.00 C ATOM 641 CG1 VAL A 45 13.662 -5.005 1.057 1.00 0.00 C ATOM 642 CG2 VAL A 45 15.380 -4.369 2.765 1.00 0.00 C ATOM 0 H VAL A 45 13.342 -2.794 -0.588 1.00 0.00 H new ATOM 0 HA VAL A 45 14.821 -1.832 1.760 1.00 0.00 H new ATOM 0 HB VAL A 45 13.400 -3.595 2.631 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.391 -5.862 1.674 1.00 0.00 H new ATOM 0 HG12 VAL A 45 12.783 -4.654 0.517 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.432 -5.300 0.344 1.00 0.00 H new ATOM 0 HG21 VAL A 45 15.086 -5.235 3.358 1.00 0.00 H new ATOM 0 HG22 VAL A 45 16.196 -4.646 2.097 1.00 0.00 H new ATOM 0 HG23 VAL A 45 15.710 -3.570 3.429 1.00 0.00 H new ATOM 652 N SER A 46 16.963 -2.478 0.667 1.00 0.00 N ATOM 653 CA SER A 46 18.211 -2.726 -0.045 1.00 0.00 C ATOM 654 C SER A 46 18.729 -4.133 0.240 1.00 0.00 C ATOM 655 O SER A 46 19.131 -4.854 -0.672 1.00 0.00 O ATOM 656 CB SER A 46 19.265 -1.692 0.355 1.00 0.00 C ATOM 657 OG SER A 46 18.938 -0.409 -0.150 1.00 0.00 O ATOM 0 H SER A 46 17.056 -1.874 1.484 1.00 0.00 H new ATOM 0 HA SER A 46 18.014 -2.639 -1.114 1.00 0.00 H new ATOM 0 HB2 SER A 46 19.343 -1.650 1.441 1.00 0.00 H new ATOM 0 HB3 SER A 46 20.241 -1.997 -0.023 1.00 0.00 H new ATOM 0 HG SER A 46 19.626 0.234 0.121 1.00 0.00 H new ATOM 663 N GLN A 47 18.715 -4.515 1.513 1.00 0.00 N ATOM 664 CA GLN A 47 19.183 -5.834 1.919 1.00 0.00 C ATOM 665 C GLN A 47 18.273 -6.430 2.989 1.00 0.00 C ATOM 666 O GLN A 47 17.990 -5.792 4.002 1.00 0.00 O ATOM 667 CB GLN A 47 20.618 -5.751 2.443 1.00 0.00 C ATOM 668 CG GLN A 47 20.786 -4.787 3.607 1.00 0.00 C ATOM 669 CD GLN A 47 22.156 -4.879 4.248 1.00 0.00 C ATOM 670 OE1 GLN A 47 23.006 -4.009 4.053 1.00 0.00 O ATOM 671 NE2 GLN A 47 22.379 -5.937 5.019 1.00 0.00 N ATOM 0 H GLN A 47 18.385 -3.930 2.280 1.00 0.00 H new ATOM 0 HA GLN A 47 19.160 -6.484 1.044 1.00 0.00 H new ATOM 0 HB2 GLN A 47 20.940 -6.744 2.755 1.00 0.00 H new ATOM 0 HB3 GLN A 47 21.276 -5.444 1.630 1.00 0.00 H new ATOM 0 HG2 GLN A 47 20.621 -3.768 3.257 1.00 0.00 H new ATOM 0 HG3 GLN A 47 20.023 -4.994 4.358 1.00 0.00 H new ATOM 0 HE21 GLN A 47 21.646 -6.634 5.153 1.00 0.00 H new ATOM 0 HE22 GLN A 47 23.283 -6.053 5.477 1.00 0.00 H new ATOM 680 N SER A 48 17.818 -7.657 2.755 1.00 0.00 N ATOM 681 CA SER A 48 16.936 -8.337 3.696 1.00 0.00 C ATOM 682 C SER A 48 17.743 -9.078 4.758 1.00 0.00 C ATOM 683 O SER A 48 18.614 -9.887 4.440 1.00 0.00 O ATOM 684 CB SER A 48 16.024 -9.317 2.956 1.00 0.00 C ATOM 685 OG SER A 48 15.151 -9.979 3.855 1.00 0.00 O ATOM 0 H SER A 48 18.046 -8.200 1.922 1.00 0.00 H new ATOM 0 HA SER A 48 16.322 -7.584 4.190 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.441 -8.781 2.206 1.00 0.00 H new ATOM 0 HB3 SER A 48 16.629 -10.051 2.424 1.00 0.00 H new ATOM 0 HG SER A 48 14.577 -10.599 3.357 1.00 0.00 H new ATOM 691 N GLY A 49 17.446 -8.795 6.023 1.00 0.00 N ATOM 692 CA GLY A 49 18.152 -9.442 7.113 1.00 0.00 C ATOM 693 C GLY A 49 17.735 -8.911 8.470 1.00 0.00 C ATOM 694 O GLY A 49 17.931 -7.738 8.789 1.00 0.00 O ATOM 0 H GLY A 49 16.729 -8.129 6.312 1.00 0.00 H new ATOM 0 HA2 GLY A 49 17.968 -10.516 7.074 1.00 0.00 H new ATOM 0 HA3 GLY A 49 19.225 -9.297 6.984 1.00 0.00 H new ATOM 698 N PRO A 50 17.142 -9.787 9.295 1.00 0.00 N ATOM 699 CA PRO A 50 16.682 -9.421 10.639 1.00 0.00 C ATOM 700 C PRO A 50 17.839 -9.154 11.595 1.00 0.00 C ATOM 701 O PRO A 50 18.944 -9.663 11.406 1.00 0.00 O ATOM 702 CB PRO A 50 15.890 -10.651 11.089 1.00 0.00 C ATOM 703 CG PRO A 50 16.467 -11.781 10.307 1.00 0.00 C ATOM 704 CD PRO A 50 16.875 -11.200 8.981 1.00 0.00 C ATOM 0 HA PRO A 50 16.100 -8.500 10.634 1.00 0.00 H new ATOM 0 HB2 PRO A 50 15.994 -10.818 12.161 1.00 0.00 H new ATOM 0 HB3 PRO A 50 14.826 -10.532 10.886 1.00 0.00 H new ATOM 0 HG2 PRO A 50 17.323 -12.216 10.823 1.00 0.00 H new ATOM 0 HG3 PRO A 50 15.736 -12.578 10.175 1.00 0.00 H new ATOM 0 HD2 PRO A 50 17.759 -11.696 8.580 1.00 0.00 H new ATOM 0 HD3 PRO A 50 16.085 -11.304 8.237 1.00 0.00 H new ATOM 712 N SER A 51 17.578 -8.352 12.623 1.00 0.00 N ATOM 713 CA SER A 51 18.600 -8.015 13.607 1.00 0.00 C ATOM 714 C SER A 51 18.971 -9.234 14.445 1.00 0.00 C ATOM 715 O SER A 51 20.119 -9.678 14.440 1.00 0.00 O ATOM 716 CB SER A 51 18.108 -6.887 14.517 1.00 0.00 C ATOM 717 OG SER A 51 19.194 -6.130 15.023 1.00 0.00 O ATOM 0 H SER A 51 16.668 -7.924 12.796 1.00 0.00 H new ATOM 0 HA SER A 51 19.489 -7.680 13.072 1.00 0.00 H new ATOM 0 HB2 SER A 51 17.434 -6.235 13.961 1.00 0.00 H new ATOM 0 HB3 SER A 51 17.536 -7.306 15.345 1.00 0.00 H new ATOM 0 HG SER A 51 18.854 -5.415 15.600 1.00 0.00 H new ATOM 723 N SER A 52 17.990 -9.772 15.164 1.00 0.00 N ATOM 724 CA SER A 52 18.214 -10.938 16.010 1.00 0.00 C ATOM 725 C SER A 52 18.105 -12.226 15.200 1.00 0.00 C ATOM 726 O SER A 52 18.931 -13.128 15.332 1.00 0.00 O ATOM 727 CB SER A 52 17.206 -10.960 17.161 1.00 0.00 C ATOM 728 OG SER A 52 15.880 -11.087 16.676 1.00 0.00 O ATOM 0 H SER A 52 17.033 -9.419 15.177 1.00 0.00 H new ATOM 0 HA SER A 52 19.222 -10.871 16.419 1.00 0.00 H new ATOM 0 HB2 SER A 52 17.432 -11.789 17.831 1.00 0.00 H new ATOM 0 HB3 SER A 52 17.297 -10.044 17.745 1.00 0.00 H new ATOM 0 HG SER A 52 15.255 -11.100 17.431 1.00 0.00 H new ATOM 734 N GLY A 53 17.078 -12.304 14.359 1.00 0.00 N ATOM 735 CA GLY A 53 16.878 -13.485 13.539 1.00 0.00 C ATOM 736 C GLY A 53 15.451 -13.993 13.591 1.00 0.00 C ATOM 737 O GLY A 53 14.670 -13.676 12.696 1.00 0.00 O ATOM 0 H GLY A 53 16.381 -11.570 14.231 1.00 0.00 H new ATOM 0 HA2 GLY A 53 17.141 -13.255 12.506 1.00 0.00 H new ATOM 0 HA3 GLY A 53 17.553 -14.273 13.872 1.00 0.00 H new TER 741 GLY A 53 HETATM 742 ZN ZN A 201 -5.579 -7.112 -10.248 1.00 0.00 ZN