USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 290 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 TYR OH : rot -29:sc= 0.912 USER MOD Set 1.2: A 18 GLN : amide:sc= 0 K(o=1.1,f=-0.075) USER MOD Set 1.3: A 21 GLN : amide:sc= 0.212 K(o=1.1,f=-4.3!) USER MOD Single : A 1 ASP N :NH3+ -169:sc= -0.0362 (180deg=-0.204) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 150:sc=-0.00158 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.47 X(o=-0.47,f=-0.7) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.24 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -168:sc= -0.763 (180deg=-0.925) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.237 11.365 -3.758 1.00 0.00 N ATOM 2 CA ASP A 1 -10.532 12.201 -4.766 1.00 0.00 C ATOM 3 C ASP A 1 -9.259 12.807 -4.184 1.00 0.00 C ATOM 4 O ASP A 1 -8.273 13.005 -4.894 1.00 0.00 O ATOM 5 CB ASP A 1 -11.481 13.308 -5.229 1.00 0.00 C ATOM 6 CG ASP A 1 -12.335 12.882 -6.408 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.771 12.341 -7.383 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.565 13.091 -6.357 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.989 10.819 -4.225 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.560 10.712 -3.314 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.655 11.978 -3.030 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.242 11.577 -5.611 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.128 13.598 -4.401 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -10.901 14.189 -5.504 1.00 0.00 H new ATOM 15 N ARG A 2 -9.288 13.099 -2.888 1.00 0.00 N ATOM 16 CA ARG A 2 -8.137 13.683 -2.209 1.00 0.00 C ATOM 17 C ARG A 2 -7.364 12.618 -1.439 1.00 0.00 C ATOM 18 O ARG A 2 -6.778 12.895 -0.392 1.00 0.00 O ATOM 19 CB ARG A 2 -8.592 14.790 -1.256 1.00 0.00 C ATOM 20 CG ARG A 2 -7.697 16.017 -1.275 1.00 0.00 C ATOM 21 CD ARG A 2 -8.265 17.137 -0.418 1.00 0.00 C ATOM 22 NE ARG A 2 -8.565 18.331 -1.205 1.00 0.00 N ATOM 23 CZ ARG A 2 -7.657 19.244 -1.544 1.00 0.00 C ATOM 24 NH1 ARG A 2 -6.391 19.105 -1.169 1.00 0.00 N ATOM 25 NH2 ARG A 2 -8.017 20.300 -2.260 1.00 0.00 N ATOM 0 H ARG A 2 -10.096 12.941 -2.287 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.477 14.111 -2.964 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -9.607 15.088 -1.517 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.627 14.392 -0.242 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.704 15.749 -0.914 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.580 16.367 -2.301 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.173 16.791 0.076 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.552 17.390 0.367 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.527 18.474 -1.513 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.108 18.295 -0.618 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.701 19.808 -1.432 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.988 20.412 -2.550 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.323 21.000 -2.520 1.00 0.00 H new ATOM 39 N ASP A 3 -7.370 11.401 -1.967 1.00 0.00 N ATOM 40 CA ASP A 3 -6.671 10.289 -1.333 1.00 0.00 C ATOM 41 C ASP A 3 -5.308 10.057 -1.983 1.00 0.00 C ATOM 42 O ASP A 3 -4.285 10.522 -1.481 1.00 0.00 O ATOM 43 CB ASP A 3 -7.520 9.016 -1.409 1.00 0.00 C ATOM 44 CG ASP A 3 -8.055 8.595 -0.055 1.00 0.00 C ATOM 45 OD1 ASP A 3 -8.933 9.301 0.482 1.00 0.00 O ATOM 46 OD2 ASP A 3 -7.595 7.558 0.468 1.00 0.00 O ATOM 0 H ASP A 3 -7.851 11.158 -2.833 1.00 0.00 H new ATOM 0 HA ASP A 3 -6.508 10.543 -0.285 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -8.354 9.179 -2.091 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -6.920 8.207 -1.827 1.00 0.00 H new ATOM 51 N SER A 4 -5.300 9.336 -3.102 1.00 0.00 N ATOM 52 CA SER A 4 -4.061 9.043 -3.816 1.00 0.00 C ATOM 53 C SER A 4 -3.024 8.421 -2.882 1.00 0.00 C ATOM 54 O SER A 4 -1.985 9.020 -2.602 1.00 0.00 O ATOM 55 CB SER A 4 -3.498 10.320 -4.447 1.00 0.00 C ATOM 56 OG SER A 4 -4.393 10.850 -5.410 1.00 0.00 O ATOM 0 H SER A 4 -6.137 8.944 -3.533 1.00 0.00 H new ATOM 0 HA SER A 4 -4.287 8.325 -4.604 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.313 11.062 -3.670 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.538 10.105 -4.917 1.00 0.00 H new ATOM 0 HG SER A 4 -4.012 11.666 -5.797 1.00 0.00 H new ATOM 62 N CYS A 5 -3.314 7.215 -2.403 1.00 0.00 N ATOM 63 CA CYS A 5 -2.408 6.514 -1.501 1.00 0.00 C ATOM 64 C CYS A 5 -1.064 6.246 -2.172 1.00 0.00 C ATOM 65 O CYS A 5 -0.035 6.157 -1.503 1.00 0.00 O ATOM 66 CB CYS A 5 -3.032 5.197 -1.034 1.00 0.00 C ATOM 67 SG CYS A 5 -2.503 4.675 0.630 1.00 0.00 S ATOM 0 H CYS A 5 -4.168 6.704 -2.624 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.237 7.153 -0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.117 5.297 -1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.778 4.413 -1.747 1.00 0.00 H new ATOM 72 N VAL A 6 -1.083 6.116 -3.499 1.00 0.00 N ATOM 73 CA VAL A 6 0.131 5.858 -4.272 1.00 0.00 C ATOM 74 C VAL A 6 1.309 6.682 -3.759 1.00 0.00 C ATOM 75 O VAL A 6 2.413 6.168 -3.581 1.00 0.00 O ATOM 76 CB VAL A 6 -0.096 6.153 -5.773 1.00 0.00 C ATOM 77 CG1 VAL A 6 -0.008 7.644 -6.074 1.00 0.00 C ATOM 78 CG2 VAL A 6 0.890 5.367 -6.629 1.00 0.00 C ATOM 0 H VAL A 6 -1.930 6.186 -4.063 1.00 0.00 H new ATOM 0 HA VAL A 6 0.370 4.802 -4.149 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.106 5.830 -6.024 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.173 7.811 -7.138 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.768 8.176 -5.501 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.980 8.013 -5.798 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.714 5.588 -7.682 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.909 5.650 -6.364 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.753 4.300 -6.454 1.00 0.00 H new ATOM 88 N ASP A 7 1.057 7.961 -3.523 1.00 0.00 N ATOM 89 CA ASP A 7 2.087 8.867 -3.028 1.00 0.00 C ATOM 90 C ASP A 7 1.721 9.400 -1.647 1.00 0.00 C ATOM 91 O ASP A 7 1.930 10.575 -1.347 1.00 0.00 O ATOM 92 CB ASP A 7 2.285 10.029 -4.004 1.00 0.00 C ATOM 93 CG ASP A 7 3.749 10.351 -4.231 1.00 0.00 C ATOM 94 OD1 ASP A 7 4.586 9.434 -4.095 1.00 0.00 O ATOM 95 OD2 ASP A 7 4.058 11.519 -4.543 1.00 0.00 O ATOM 0 H ASP A 7 0.146 8.397 -3.666 1.00 0.00 H new ATOM 0 HA ASP A 7 3.020 8.310 -2.946 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.818 9.782 -4.958 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.777 10.913 -3.620 1.00 0.00 H new ATOM 100 N LYS A 8 1.170 8.527 -0.809 1.00 0.00 N ATOM 101 CA LYS A 8 0.772 8.910 0.540 1.00 0.00 C ATOM 102 C LYS A 8 1.324 7.930 1.571 1.00 0.00 C ATOM 103 O LYS A 8 1.871 8.335 2.596 1.00 0.00 O ATOM 104 CB LYS A 8 -0.753 8.972 0.643 1.00 0.00 C ATOM 105 CG LYS A 8 -1.254 9.952 1.691 1.00 0.00 C ATOM 106 CD LYS A 8 -2.567 9.491 2.300 1.00 0.00 C ATOM 107 CE LYS A 8 -2.408 8.167 3.031 1.00 0.00 C ATOM 108 NZ LYS A 8 -3.349 8.050 4.179 1.00 0.00 N ATOM 0 H LYS A 8 0.989 7.550 -1.041 1.00 0.00 H new ATOM 0 HA LYS A 8 1.185 9.897 0.748 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.163 9.250 -0.328 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.134 7.978 0.876 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.506 10.061 2.476 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.387 10.935 1.238 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.934 10.248 2.993 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.316 9.387 1.515 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.580 7.345 2.336 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.383 8.071 3.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.209 7.134 4.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.169 8.819 4.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.328 8.115 3.834 1.00 0.00 H new ATOM 122 N SER A 9 1.173 6.639 1.294 1.00 0.00 N ATOM 123 CA SER A 9 1.654 5.602 2.199 1.00 0.00 C ATOM 124 C SER A 9 2.947 4.979 1.683 1.00 0.00 C ATOM 125 O SER A 9 3.174 4.901 0.475 1.00 0.00 O ATOM 126 CB SER A 9 0.591 4.517 2.377 1.00 0.00 C ATOM 127 OG SER A 9 0.792 3.797 3.579 1.00 0.00 O ATOM 0 H SER A 9 0.721 6.286 0.450 1.00 0.00 H new ATOM 0 HA SER A 9 1.857 6.067 3.164 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.399 4.972 2.384 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.621 3.832 1.530 1.00 0.00 H new ATOM 0 HG SER A 9 -0.071 3.482 3.920 1.00 0.00 H new ATOM 133 N ARG A 10 3.792 4.535 2.609 1.00 0.00 N ATOM 134 CA ARG A 10 5.062 3.916 2.255 1.00 0.00 C ATOM 135 C ARG A 10 4.887 2.424 1.997 1.00 0.00 C ATOM 136 O ARG A 10 3.984 1.792 2.544 1.00 0.00 O ATOM 137 CB ARG A 10 6.080 4.129 3.375 1.00 0.00 C ATOM 138 CG ARG A 10 7.520 3.930 2.934 1.00 0.00 C ATOM 139 CD ARG A 10 8.403 3.510 4.098 1.00 0.00 C ATOM 140 NE ARG A 10 8.528 4.567 5.100 1.00 0.00 N ATOM 141 CZ ARG A 10 9.574 5.386 5.199 1.00 0.00 C ATOM 142 NH1 ARG A 10 10.594 5.288 4.354 1.00 0.00 N ATOM 143 NH2 ARG A 10 9.598 6.312 6.148 1.00 0.00 N ATOM 0 H ARG A 10 3.618 4.593 3.612 1.00 0.00 H new ATOM 0 HA ARG A 10 5.425 4.386 1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.966 5.138 3.771 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.860 3.440 4.190 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.561 3.172 2.152 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.901 4.855 2.502 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.988 2.616 4.564 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.392 3.245 3.725 1.00 0.00 H new ATOM 0 HE ARG A 10 7.765 4.685 5.766 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.582 4.580 3.620 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.390 5.921 4.439 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.817 6.395 6.799 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.397 6.941 6.227 1.00 0.00 H new ATOM 157 N CYS A 11 5.759 1.868 1.165 1.00 0.00 N ATOM 158 CA CYS A 11 5.705 0.450 0.838 1.00 0.00 C ATOM 159 C CYS A 11 7.082 -0.192 0.980 1.00 0.00 C ATOM 160 O CYS A 11 8.075 0.495 1.221 1.00 0.00 O ATOM 161 CB CYS A 11 5.183 0.251 -0.586 1.00 0.00 C ATOM 162 SG CYS A 11 4.244 -1.288 -0.823 1.00 0.00 S ATOM 0 H CYS A 11 6.512 2.379 0.704 1.00 0.00 H new ATOM 0 HA CYS A 11 5.023 -0.032 1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.548 1.096 -0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.027 0.259 -1.276 1.00 0.00 H new ATOM 167 N ALA A 12 7.134 -1.511 0.826 1.00 0.00 N ATOM 168 CA ALA A 12 8.387 -2.243 0.934 1.00 0.00 C ATOM 169 C ALA A 12 9.080 -2.330 -0.421 1.00 0.00 C ATOM 170 O ALA A 12 8.652 -1.698 -1.387 1.00 0.00 O ATOM 171 CB ALA A 12 8.133 -3.636 1.495 1.00 0.00 C ATOM 0 H ALA A 12 6.321 -2.094 0.626 1.00 0.00 H new ATOM 0 HA ALA A 12 9.045 -1.705 1.617 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.077 -4.175 1.572 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.681 -3.553 2.483 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.459 -4.178 0.832 1.00 0.00 H new ATOM 177 N LYS A 13 10.155 -3.108 -0.488 1.00 0.00 N ATOM 178 CA LYS A 13 10.908 -3.267 -1.722 1.00 0.00 C ATOM 179 C LYS A 13 10.021 -3.775 -2.854 1.00 0.00 C ATOM 180 O LYS A 13 10.102 -3.291 -3.981 1.00 0.00 O ATOM 181 CB LYS A 13 12.074 -4.223 -1.491 1.00 0.00 C ATOM 182 CG LYS A 13 13.323 -3.863 -2.278 1.00 0.00 C ATOM 183 CD LYS A 13 14.582 -4.080 -1.454 1.00 0.00 C ATOM 184 CE LYS A 13 14.579 -3.229 -0.194 1.00 0.00 C ATOM 185 NZ LYS A 13 15.888 -2.552 0.022 1.00 0.00 N ATOM 0 H LYS A 13 10.523 -3.639 0.301 1.00 0.00 H new ATOM 0 HA LYS A 13 11.292 -2.291 -2.018 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.316 -4.237 -0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.764 -5.233 -1.760 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.371 -4.468 -3.184 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.268 -2.821 -2.593 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.663 -5.133 -1.183 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.458 -3.837 -2.056 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.790 -2.480 -0.264 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.348 -3.856 0.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.845 -1.982 0.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.638 -3.267 0.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.097 -1.934 -0.788 1.00 0.00 H new ATOM 199 N TYR A 14 9.172 -4.752 -2.551 1.00 0.00 N ATOM 200 CA TYR A 14 8.270 -5.317 -3.555 1.00 0.00 C ATOM 201 C TYR A 14 7.505 -6.512 -2.998 1.00 0.00 C ATOM 202 O TYR A 14 7.960 -7.176 -2.068 1.00 0.00 O ATOM 203 CB TYR A 14 9.041 -5.738 -4.814 1.00 0.00 C ATOM 204 CG TYR A 14 10.476 -6.148 -4.558 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.821 -6.894 -3.437 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.487 -5.786 -5.441 1.00 0.00 C ATOM 207 CE1 TYR A 14 12.131 -7.268 -3.204 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.799 -6.156 -5.214 1.00 0.00 C ATOM 209 CZ TYR A 14 13.116 -6.896 -4.094 1.00 0.00 C ATOM 210 OH TYR A 14 14.421 -7.266 -3.866 1.00 0.00 O ATOM 0 H TYR A 14 9.088 -5.169 -1.624 1.00 0.00 H new ATOM 0 HA TYR A 14 7.556 -4.539 -3.823 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.517 -6.569 -5.286 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.033 -4.911 -5.524 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.053 -7.186 -2.736 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.243 -5.206 -6.319 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.382 -7.849 -2.329 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.572 -5.867 -5.910 1.00 0.00 H new ATOM 0 HH TYR A 14 14.989 -6.925 -4.588 1.00 0.00 H new ATOM 220 N GLY A 15 6.340 -6.783 -3.579 1.00 0.00 N ATOM 221 CA GLY A 15 5.534 -7.904 -3.130 1.00 0.00 C ATOM 222 C GLY A 15 4.194 -7.477 -2.566 1.00 0.00 C ATOM 223 O GLY A 15 3.513 -6.623 -3.136 1.00 0.00 O ATOM 0 H GLY A 15 5.941 -6.248 -4.350 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.371 -8.585 -3.965 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.083 -8.458 -2.369 1.00 0.00 H new ATOM 227 N TYR A 16 3.811 -8.080 -1.446 1.00 0.00 N ATOM 228 CA TYR A 16 2.542 -7.769 -0.801 1.00 0.00 C ATOM 229 C TYR A 16 2.757 -6.959 0.474 1.00 0.00 C ATOM 230 O TYR A 16 3.513 -7.362 1.358 1.00 0.00 O ATOM 231 CB TYR A 16 1.786 -9.059 -0.477 1.00 0.00 C ATOM 232 CG TYR A 16 0.338 -8.840 -0.105 1.00 0.00 C ATOM 233 CD1 TYR A 16 -0.009 -8.299 1.126 1.00 0.00 C ATOM 234 CD2 TYR A 16 -0.683 -9.173 -0.986 1.00 0.00 C ATOM 235 CE1 TYR A 16 -1.333 -8.096 1.470 1.00 0.00 C ATOM 236 CE2 TYR A 16 -2.008 -8.975 -0.651 1.00 0.00 C ATOM 237 CZ TYR A 16 -2.328 -8.437 0.578 1.00 0.00 C ATOM 238 OH TYR A 16 -3.646 -8.238 0.915 1.00 0.00 O ATOM 0 H TYR A 16 4.364 -8.789 -0.965 1.00 0.00 H new ATOM 0 HA TYR A 16 1.951 -7.168 -1.492 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.833 -9.723 -1.340 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.290 -9.568 0.345 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.768 -8.032 1.827 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.436 -9.594 -1.950 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.586 -7.673 2.431 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.790 -9.240 -1.348 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.749 -8.306 1.887 1.00 0.00 H new ATOM 248 N TYR A 17 2.082 -5.817 0.562 1.00 0.00 N ATOM 249 CA TYR A 17 2.191 -4.949 1.728 1.00 0.00 C ATOM 250 C TYR A 17 0.814 -4.705 2.341 1.00 0.00 C ATOM 251 O TYR A 17 -0.040 -4.058 1.736 1.00 0.00 O ATOM 252 CB TYR A 17 2.840 -3.618 1.341 1.00 0.00 C ATOM 253 CG TYR A 17 3.632 -2.976 2.459 1.00 0.00 C ATOM 254 CD1 TYR A 17 4.479 -3.732 3.260 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.534 -1.613 2.711 1.00 0.00 C ATOM 256 CE1 TYR A 17 5.206 -3.147 4.281 1.00 0.00 C ATOM 257 CE2 TYR A 17 4.259 -1.021 3.730 1.00 0.00 C ATOM 258 CZ TYR A 17 5.093 -1.793 4.511 1.00 0.00 C ATOM 259 OH TYR A 17 5.815 -1.208 5.526 1.00 0.00 O ATOM 0 H TYR A 17 1.453 -5.471 -0.162 1.00 0.00 H new ATOM 0 HA TYR A 17 2.820 -5.443 2.469 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.499 -3.780 0.488 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.063 -2.927 1.016 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.571 -4.793 3.083 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.881 -1.006 2.101 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.859 -3.749 4.895 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.172 0.040 3.913 1.00 0.00 H new ATOM 0 HH TYR A 17 5.622 -0.248 5.553 1.00 0.00 H new ATOM 269 N GLN A 18 0.605 -5.236 3.542 1.00 0.00 N ATOM 270 CA GLN A 18 -0.670 -5.085 4.238 1.00 0.00 C ATOM 271 C GLN A 18 -1.105 -3.622 4.292 1.00 0.00 C ATOM 272 O GLN A 18 -2.297 -3.322 4.373 1.00 0.00 O ATOM 273 CB GLN A 18 -0.572 -5.652 5.655 1.00 0.00 C ATOM 274 CG GLN A 18 -1.852 -6.315 6.135 1.00 0.00 C ATOM 275 CD GLN A 18 -1.820 -7.823 5.984 1.00 0.00 C ATOM 276 OE1 GLN A 18 -1.733 -8.346 4.873 1.00 0.00 O ATOM 277 NE2 GLN A 18 -1.891 -8.533 7.104 1.00 0.00 N ATOM 0 H GLN A 18 1.303 -5.775 4.055 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.422 -5.642 3.679 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.239 -6.379 5.691 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.310 -4.847 6.342 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.017 -6.062 7.182 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.696 -5.915 5.574 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.962 -8.059 8.005 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.874 -9.552 7.064 1.00 0.00 H new ATOM 286 N GLU A 19 -0.135 -2.717 4.246 1.00 0.00 N ATOM 287 CA GLU A 19 -0.424 -1.289 4.289 1.00 0.00 C ATOM 288 C GLU A 19 -1.079 -0.830 2.989 1.00 0.00 C ATOM 289 O GLU A 19 -2.010 -0.024 3.001 1.00 0.00 O ATOM 290 CB GLU A 19 0.860 -0.496 4.537 1.00 0.00 C ATOM 291 CG GLU A 19 0.671 0.693 5.465 1.00 0.00 C ATOM 292 CD GLU A 19 1.811 0.849 6.452 1.00 0.00 C ATOM 293 OE1 GLU A 19 1.982 -0.045 7.308 1.00 0.00 O ATOM 294 OE2 GLU A 19 2.532 1.865 6.371 1.00 0.00 O ATOM 0 H GLU A 19 0.857 -2.946 4.179 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.118 -1.106 5.109 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.612 -1.161 4.961 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.249 -0.143 3.582 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.583 1.603 4.871 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.265 0.577 6.012 1.00 0.00 H new ATOM 301 N CYS A 20 -0.585 -1.348 1.870 1.00 0.00 N ATOM 302 CA CYS A 20 -1.118 -0.991 0.562 1.00 0.00 C ATOM 303 C CYS A 20 -2.504 -1.592 0.352 1.00 0.00 C ATOM 304 O CYS A 20 -3.432 -0.901 -0.067 1.00 0.00 O ATOM 305 CB CYS A 20 -0.169 -1.461 -0.542 1.00 0.00 C ATOM 306 SG CYS A 20 0.095 -0.237 -1.866 1.00 0.00 S ATOM 0 H CYS A 20 0.184 -2.017 1.843 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.207 0.094 0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.794 -1.712 -0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.565 -2.376 -0.982 1.00 0.00 H new ATOM 311 N GLN A 21 -2.641 -2.883 0.644 1.00 0.00 N ATOM 312 CA GLN A 21 -3.920 -3.565 0.482 1.00 0.00 C ATOM 313 C GLN A 21 -4.978 -2.958 1.397 1.00 0.00 C ATOM 314 O GLN A 21 -6.161 -2.928 1.059 1.00 0.00 O ATOM 315 CB GLN A 21 -3.775 -5.060 0.769 1.00 0.00 C ATOM 316 CG GLN A 21 -3.335 -5.366 2.185 1.00 0.00 C ATOM 317 CD GLN A 21 -4.323 -6.240 2.934 1.00 0.00 C ATOM 318 OE1 GLN A 21 -4.053 -7.409 3.207 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.476 -5.674 3.271 1.00 0.00 N ATOM 0 H GLN A 21 -1.886 -3.474 0.992 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.240 -3.436 -0.552 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.729 -5.552 0.580 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.053 -5.487 0.073 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.365 -5.863 2.159 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.200 -4.431 2.728 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -5.658 -4.701 3.024 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.180 -6.212 3.777 1.00 0.00 H new ATOM 328 N ASP A 22 -4.544 -2.473 2.556 1.00 0.00 N ATOM 329 CA ASP A 22 -5.456 -1.863 3.517 1.00 0.00 C ATOM 330 C ASP A 22 -5.981 -0.532 2.993 1.00 0.00 C ATOM 331 O ASP A 22 -7.176 -0.248 3.078 1.00 0.00 O ATOM 332 CB ASP A 22 -4.753 -1.654 4.861 1.00 0.00 C ATOM 333 CG ASP A 22 -5.022 -2.785 5.834 1.00 0.00 C ATOM 334 OD1 ASP A 22 -6.144 -2.846 6.378 1.00 0.00 O ATOM 335 OD2 ASP A 22 -4.109 -3.609 6.053 1.00 0.00 O ATOM 0 H ASP A 22 -3.568 -2.490 2.852 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.300 -2.538 3.660 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.679 -1.567 4.697 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.086 -0.713 5.300 1.00 0.00 H new ATOM 340 N CYS A 23 -5.081 0.279 2.447 1.00 0.00 N ATOM 341 CA CYS A 23 -5.449 1.580 1.904 1.00 0.00 C ATOM 342 C CYS A 23 -6.496 1.441 0.805 1.00 0.00 C ATOM 343 O CYS A 23 -7.605 1.964 0.916 1.00 0.00 O ATOM 344 CB CYS A 23 -4.211 2.276 1.351 1.00 0.00 C ATOM 345 SG CYS A 23 -4.228 4.089 1.527 1.00 0.00 S ATOM 0 H CYS A 23 -4.089 0.057 2.369 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.877 2.177 2.709 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.330 1.882 1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.110 2.026 0.295 1.00 0.00 H new ATOM 350 N CYS A 24 -6.132 0.730 -0.257 1.00 0.00 N ATOM 351 CA CYS A 24 -7.030 0.514 -1.385 1.00 0.00 C ATOM 352 C CYS A 24 -8.388 -0.007 -0.919 1.00 0.00 C ATOM 353 O CYS A 24 -9.427 0.594 -1.198 1.00 0.00 O ATOM 354 CB CYS A 24 -6.399 -0.470 -2.369 1.00 0.00 C ATOM 355 SG CYS A 24 -7.127 -0.428 -4.037 1.00 0.00 S ATOM 0 H CYS A 24 -5.217 0.292 -0.360 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.190 1.471 -1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.333 -0.257 -2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.495 -1.479 -1.968 1.00 0.00 H new ATOM 360 N LYS A 25 -8.372 -1.130 -0.203 1.00 0.00 N ATOM 361 CA LYS A 25 -9.598 -1.734 0.308 1.00 0.00 C ATOM 362 C LYS A 25 -10.454 -0.700 1.038 1.00 0.00 C ATOM 363 O LYS A 25 -11.680 -0.701 0.922 1.00 0.00 O ATOM 364 CB LYS A 25 -9.256 -2.895 1.247 1.00 0.00 C ATOM 365 CG LYS A 25 -10.453 -3.451 2.001 1.00 0.00 C ATOM 366 CD LYS A 25 -10.688 -2.699 3.300 1.00 0.00 C ATOM 367 CE LYS A 25 -10.214 -3.500 4.501 1.00 0.00 C ATOM 368 NZ LYS A 25 -8.769 -3.278 4.785 1.00 0.00 N ATOM 0 H LYS A 25 -7.521 -1.640 0.036 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.172 -2.114 -0.537 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.801 -3.697 0.666 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.510 -2.559 1.967 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.342 -3.385 1.374 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.292 -4.508 2.215 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.164 -1.744 3.269 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.750 -2.477 3.406 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.802 -3.223 5.376 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.389 -4.561 4.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.487 -3.843 5.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.205 -3.566 3.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.605 -2.270 4.982 1.00 0.00 H new ATOM 382 N ASN A 26 -9.800 0.180 1.788 1.00 0.00 N ATOM 383 CA ASN A 26 -10.499 1.219 2.534 1.00 0.00 C ATOM 384 C ASN A 26 -11.081 2.269 1.592 1.00 0.00 C ATOM 385 O ASN A 26 -12.062 2.935 1.920 1.00 0.00 O ATOM 386 CB ASN A 26 -9.551 1.882 3.533 1.00 0.00 C ATOM 387 CG ASN A 26 -10.156 1.994 4.919 1.00 0.00 C ATOM 388 OD1 ASN A 26 -11.034 2.820 5.162 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.685 1.158 5.838 1.00 0.00 N ATOM 0 H ASN A 26 -8.786 0.194 1.895 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.320 0.751 3.077 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.627 1.307 3.589 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.287 2.877 3.174 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.053 1.186 6.789 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.956 0.488 5.592 1.00 0.00 H new ATOM 396 N ALA A 27 -10.471 2.409 0.419 1.00 0.00 N ATOM 397 CA ALA A 27 -10.932 3.376 -0.568 1.00 0.00 C ATOM 398 C ALA A 27 -12.199 2.884 -1.256 1.00 0.00 C ATOM 399 O ALA A 27 -13.052 3.677 -1.654 1.00 0.00 O ATOM 400 CB ALA A 27 -9.842 3.647 -1.594 1.00 0.00 C ATOM 0 H ALA A 27 -9.658 1.865 0.130 1.00 0.00 H new ATOM 0 HA ALA A 27 -11.164 4.307 -0.051 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -10.202 4.371 -2.325 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.960 4.045 -1.092 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.581 2.718 -2.102 1.00 0.00 H new ATOM 406 N GLY A 28 -12.313 1.568 -1.391 1.00 0.00 N ATOM 407 CA GLY A 28 -13.475 0.984 -2.027 1.00 0.00 C ATOM 408 C GLY A 28 -13.112 -0.102 -3.019 1.00 0.00 C ATOM 409 O GLY A 28 -13.767 -0.252 -4.051 1.00 0.00 O ATOM 0 H GLY A 28 -11.618 0.894 -1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -14.132 0.568 -1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -14.036 1.766 -2.539 1.00 0.00 H new ATOM 413 N HIS A 29 -12.067 -0.863 -2.710 1.00 0.00 N ATOM 414 CA HIS A 29 -11.621 -1.938 -3.587 1.00 0.00 C ATOM 415 C HIS A 29 -11.273 -3.189 -2.773 1.00 0.00 C ATOM 416 O HIS A 29 -11.839 -3.415 -1.704 1.00 0.00 O ATOM 417 CB HIS A 29 -10.421 -1.469 -4.412 1.00 0.00 C ATOM 418 CG HIS A 29 -10.674 -0.198 -5.162 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.719 -0.043 -6.049 1.00 0.00 N ATOM 420 CD2 HIS A 29 -10.012 0.984 -5.155 1.00 0.00 C ATOM 421 CE1 HIS A 29 -11.689 1.177 -6.554 1.00 0.00 C ATOM 422 NE2 HIS A 29 -10.664 1.821 -6.028 1.00 0.00 N ATOM 0 H HIS A 29 -11.514 -0.755 -1.860 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.431 -2.200 -4.268 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.567 -1.327 -3.749 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.148 -2.252 -5.120 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -9.135 1.224 -4.572 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -12.385 1.579 -7.275 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -10.399 2.784 -6.236 1.00 0.00 H new ATOM 431 N ASN A 30 -10.348 -4.001 -3.281 1.00 0.00 N ATOM 432 CA ASN A 30 -9.945 -5.223 -2.596 1.00 0.00 C ATOM 433 C ASN A 30 -8.584 -5.054 -1.927 1.00 0.00 C ATOM 434 O ASN A 30 -8.423 -5.354 -0.745 1.00 0.00 O ATOM 435 CB ASN A 30 -9.899 -6.392 -3.583 1.00 0.00 C ATOM 436 CG ASN A 30 -10.582 -7.632 -3.041 1.00 0.00 C ATOM 437 OD1 ASN A 30 -11.810 -7.711 -2.997 1.00 0.00 O ATOM 438 ND2 ASN A 30 -9.786 -8.610 -2.624 1.00 0.00 N ATOM 0 H ASN A 30 -9.865 -3.833 -4.164 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.683 -5.435 -1.823 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.378 -6.095 -4.516 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.860 -6.625 -3.818 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.187 -9.469 -2.249 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.773 -8.502 -2.679 1.00 0.00 H new ATOM 445 N GLY A 31 -7.607 -4.575 -2.690 1.00 0.00 N ATOM 446 CA GLY A 31 -6.277 -4.380 -2.150 1.00 0.00 C ATOM 447 C GLY A 31 -5.342 -3.715 -3.137 1.00 0.00 C ATOM 448 O GLY A 31 -5.785 -3.018 -4.052 1.00 0.00 O ATOM 0 H GLY A 31 -7.714 -4.319 -3.672 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.340 -3.771 -1.248 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.863 -5.344 -1.855 1.00 0.00 H new ATOM 452 N GLY A 32 -4.045 -3.931 -2.952 1.00 0.00 N ATOM 453 CA GLY A 32 -3.063 -3.340 -3.839 1.00 0.00 C ATOM 454 C GLY A 32 -1.756 -4.107 -3.862 1.00 0.00 C ATOM 455 O GLY A 32 -1.542 -5.010 -3.054 1.00 0.00 O ATOM 0 H GLY A 32 -3.657 -4.505 -2.203 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.471 -3.297 -4.849 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.871 -2.313 -3.528 1.00 0.00 H new ATOM 459 N THR A 33 -0.879 -3.742 -4.792 1.00 0.00 N ATOM 460 CA THR A 33 0.417 -4.395 -4.924 1.00 0.00 C ATOM 461 C THR A 33 1.546 -3.443 -4.545 1.00 0.00 C ATOM 462 O THR A 33 1.345 -2.230 -4.445 1.00 0.00 O ATOM 463 CB THR A 33 0.618 -4.893 -6.356 1.00 0.00 C ATOM 464 OG1 THR A 33 1.880 -5.523 -6.494 1.00 0.00 O ATOM 465 CG2 THR A 33 0.540 -3.791 -7.390 1.00 0.00 C ATOM 0 H THR A 33 -1.044 -2.995 -5.467 1.00 0.00 H new ATOM 0 HA THR A 33 0.437 -5.246 -4.243 1.00 0.00 H new ATOM 0 HB THR A 33 -0.197 -5.595 -6.535 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.990 -5.837 -7.416 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.691 -4.213 -8.384 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.440 -3.316 -7.343 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.313 -3.049 -7.190 1.00 0.00 H new ATOM 473 N CYS A 34 2.733 -4.000 -4.337 1.00 0.00 N ATOM 474 CA CYS A 34 3.899 -3.204 -3.969 1.00 0.00 C ATOM 475 C CYS A 34 4.972 -3.279 -5.051 1.00 0.00 C ATOM 476 O CYS A 34 5.443 -4.364 -5.396 1.00 0.00 O ATOM 477 CB CYS A 34 4.470 -3.688 -2.638 1.00 0.00 C ATOM 478 SG CYS A 34 5.548 -2.479 -1.816 1.00 0.00 S ATOM 0 H CYS A 34 2.914 -5.001 -4.417 1.00 0.00 H new ATOM 0 HA CYS A 34 3.582 -2.166 -3.867 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.646 -3.938 -1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.033 -4.606 -2.808 1.00 0.00 H new ATOM 483 N MET A 35 5.348 -2.120 -5.586 1.00 0.00 N ATOM 484 CA MET A 35 6.360 -2.057 -6.636 1.00 0.00 C ATOM 485 C MET A 35 7.470 -1.063 -6.290 1.00 0.00 C ATOM 486 O MET A 35 7.311 0.142 -6.462 1.00 0.00 O ATOM 487 CB MET A 35 5.711 -1.659 -7.963 1.00 0.00 C ATOM 488 CG MET A 35 5.239 -2.845 -8.791 1.00 0.00 C ATOM 489 SD MET A 35 6.270 -3.137 -10.242 1.00 0.00 S ATOM 490 CE MET A 35 5.430 -2.131 -11.462 1.00 0.00 C ATOM 0 H MET A 35 4.968 -1.214 -5.310 1.00 0.00 H new ATOM 0 HA MET A 35 6.808 -3.047 -6.725 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.861 -1.007 -7.761 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.426 -1.080 -8.548 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.235 -3.739 -8.168 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.211 -2.674 -9.110 1.00 0.00 H new ATOM 0 HE1 MET A 35 5.950 -2.207 -12.417 1.00 0.00 H new ATOM 0 HE2 MET A 35 4.404 -2.481 -11.579 1.00 0.00 H new ATOM 0 HE3 MET A 35 5.423 -1.091 -11.134 1.00 0.00 H new ATOM 500 N PHE A 36 8.602 -1.583 -5.820 1.00 0.00 N ATOM 501 CA PHE A 36 9.753 -0.753 -5.470 1.00 0.00 C ATOM 502 C PHE A 36 9.346 0.502 -4.696 1.00 0.00 C ATOM 503 O PHE A 36 9.337 1.605 -5.241 1.00 0.00 O ATOM 504 CB PHE A 36 10.513 -0.365 -6.737 1.00 0.00 C ATOM 505 CG PHE A 36 11.725 0.485 -6.485 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.921 -0.098 -6.105 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.670 1.862 -6.628 1.00 0.00 C ATOM 508 CE1 PHE A 36 14.042 0.674 -5.871 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.787 2.641 -6.396 1.00 0.00 C ATOM 510 CZ PHE A 36 13.975 2.046 -6.017 1.00 0.00 C ATOM 0 H PHE A 36 8.747 -2.582 -5.672 1.00 0.00 H new ATOM 0 HA PHE A 36 10.398 -1.341 -4.817 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.820 -1.273 -7.257 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.838 0.171 -7.404 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.979 -1.170 -5.990 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.744 2.332 -6.924 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.969 0.206 -5.574 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.732 3.713 -6.511 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.850 2.653 -5.835 1.00 0.00 H new ATOM 520 N PHE A 37 9.024 0.323 -3.418 1.00 0.00 N ATOM 521 CA PHE A 37 8.634 1.437 -2.559 1.00 0.00 C ATOM 522 C PHE A 37 7.472 2.234 -3.150 1.00 0.00 C ATOM 523 O PHE A 37 7.242 3.381 -2.769 1.00 0.00 O ATOM 524 CB PHE A 37 9.838 2.351 -2.314 1.00 0.00 C ATOM 525 CG PHE A 37 11.100 1.598 -1.984 1.00 0.00 C ATOM 526 CD1 PHE A 37 11.042 0.386 -1.312 1.00 0.00 C ATOM 527 CD2 PHE A 37 12.340 2.100 -2.346 1.00 0.00 C ATOM 528 CE1 PHE A 37 12.195 -0.311 -1.011 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.498 1.405 -2.045 1.00 0.00 C ATOM 530 CZ PHE A 37 13.423 0.198 -1.376 1.00 0.00 C ATOM 0 H PHE A 37 9.026 -0.585 -2.954 1.00 0.00 H new ATOM 0 HA PHE A 37 8.293 1.023 -1.610 1.00 0.00 H new ATOM 0 HB2 PHE A 37 10.009 2.961 -3.201 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.606 3.034 -1.497 1.00 0.00 H new ATOM 0 HD1 PHE A 37 10.083 -0.017 -1.021 1.00 0.00 H new ATOM 0 HD2 PHE A 37 12.403 3.043 -2.868 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.135 -1.255 -0.490 1.00 0.00 H new ATOM 0 HE2 PHE A 37 14.459 1.805 -2.332 1.00 0.00 H new ATOM 0 HZ PHE A 37 14.326 -0.346 -1.139 1.00 0.00 H new ATOM 540 N LYS A 38 6.732 1.618 -4.069 1.00 0.00 N ATOM 541 CA LYS A 38 5.587 2.272 -4.689 1.00 0.00 C ATOM 542 C LYS A 38 4.300 1.550 -4.309 1.00 0.00 C ATOM 543 O LYS A 38 4.237 0.321 -4.334 1.00 0.00 O ATOM 544 CB LYS A 38 5.744 2.306 -6.210 1.00 0.00 C ATOM 545 CG LYS A 38 5.110 3.523 -6.860 1.00 0.00 C ATOM 546 CD LYS A 38 4.595 3.203 -8.254 1.00 0.00 C ATOM 547 CE LYS A 38 4.394 4.465 -9.077 1.00 0.00 C ATOM 548 NZ LYS A 38 3.213 5.246 -8.618 1.00 0.00 N ATOM 0 H LYS A 38 6.906 0.669 -4.399 1.00 0.00 H new ATOM 0 HA LYS A 38 5.537 3.298 -4.325 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.805 2.284 -6.458 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.299 1.405 -6.633 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.288 3.881 -6.240 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.841 4.329 -6.917 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.300 2.545 -8.761 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.652 2.662 -8.179 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.287 5.086 -9.012 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.267 4.198 -10.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.989 5.980 -9.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.397 4.610 -8.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.427 5.694 -7.704 1.00 0.00 H new ATOM 562 N CYS A 39 3.281 2.315 -3.945 1.00 0.00 N ATOM 563 CA CYS A 39 2.003 1.739 -3.546 1.00 0.00 C ATOM 564 C CYS A 39 0.970 1.857 -4.661 1.00 0.00 C ATOM 565 O CYS A 39 0.687 2.950 -5.148 1.00 0.00 O ATOM 566 CB CYS A 39 1.486 2.429 -2.282 1.00 0.00 C ATOM 567 SG CYS A 39 1.059 1.285 -0.929 1.00 0.00 S ATOM 0 H CYS A 39 3.313 3.334 -3.917 1.00 0.00 H new ATOM 0 HA CYS A 39 2.162 0.680 -3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.244 3.127 -1.927 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.605 3.017 -2.537 1.00 0.00 H new ATOM 572 N LYS A 40 0.404 0.724 -5.054 1.00 0.00 N ATOM 573 CA LYS A 40 -0.608 0.703 -6.103 1.00 0.00 C ATOM 574 C LYS A 40 -1.765 -0.206 -5.706 1.00 0.00 C ATOM 575 O LYS A 40 -1.657 -0.975 -4.753 1.00 0.00 O ATOM 576 CB LYS A 40 0.001 0.232 -7.425 1.00 0.00 C ATOM 577 CG LYS A 40 -0.536 0.972 -8.639 1.00 0.00 C ATOM 578 CD LYS A 40 -0.204 2.456 -8.583 1.00 0.00 C ATOM 579 CE LYS A 40 -1.415 3.312 -8.921 1.00 0.00 C ATOM 580 NZ LYS A 40 -1.382 3.787 -10.331 1.00 0.00 N ATOM 0 H LYS A 40 0.627 -0.191 -4.663 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.987 1.716 -6.235 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.083 0.358 -7.382 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.192 -0.834 -7.545 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.115 0.538 -9.546 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.617 0.842 -8.696 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.157 2.712 -7.587 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.604 2.676 -9.281 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.325 2.736 -8.753 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.452 4.170 -8.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.224 4.367 -10.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.526 4.358 -10.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.372 2.969 -10.973 1.00 0.00 H new ATOM 594 N CYS A 41 -2.874 -0.110 -6.430 1.00 0.00 N ATOM 595 CA CYS A 41 -4.042 -0.923 -6.138 1.00 0.00 C ATOM 596 C CYS A 41 -4.027 -2.214 -6.945 1.00 0.00 C ATOM 597 O CYS A 41 -3.059 -2.518 -7.640 1.00 0.00 O ATOM 598 CB CYS A 41 -5.314 -0.141 -6.445 1.00 0.00 C ATOM 599 SG CYS A 41 -5.933 0.858 -5.054 1.00 0.00 S ATOM 0 H CYS A 41 -2.986 0.523 -7.222 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.019 -1.178 -5.079 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.127 0.516 -7.294 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.092 -0.841 -6.749 1.00 0.00 H new ATOM 604 N ALA A 42 -5.114 -2.967 -6.842 1.00 0.00 N ATOM 605 CA ALA A 42 -5.244 -4.230 -7.557 1.00 0.00 C ATOM 606 C ALA A 42 -6.433 -4.203 -8.511 1.00 0.00 C ATOM 607 O ALA A 42 -6.242 -4.524 -9.703 1.00 0.00 O ATOM 608 CB ALA A 42 -5.382 -5.380 -6.570 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.546 -3.862 -8.058 1.00 1.00 O ATOM 0 H ALA A 42 -5.921 -2.724 -6.268 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.342 -4.379 -8.150 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.478 -6.318 -7.116 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.499 -5.420 -5.932 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.268 -5.226 -5.954 1.00 0.00 H new TER 615 ALA A 42