USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 373 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 8 ASN : amide:sc= -6.81! C(o=-7.3!,f=-6.9!) USER MOD Set 1.2: A 31 THR OG1 : rot -100:sc= -1.38 USER MOD Set 1.3: A 55 LYS NZ :NH3+ 148:sc= 0.918 (180deg=0.333) USER MOD Set 2.1: A 18 ASN : amide:sc= -8.43! C(o=-11!,f=-17!) USER MOD Set 2.2: A 21 THR OG1 : rot 180:sc= -2.64! USER MOD Single : A 6 ASN : amide:sc= -0.0409 X(o=-0.041,f=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -7.11! C(o=-7.1!,f=-5.7!) USER MOD Single : A 17 CYS SG : rot 69:sc= -1.86 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.502 X(o=-0.5,f=-0.036) USER MOD Single : A 35 TYR OH : rot 180:sc= -2.66! USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 51 ASN : amide:sc= -0.864 K(o=-0.86,f=-1.9) USER MOD Single : A 57 LYS NZ :NH3+ -141:sc= -0.254 (180deg=-1.46!) USER MOD ----------------------------------------------------------------- ATOM 68 N CYS A 5 9.572 61.983 89.455 1.00 0.00 N ATOM 69 CA CYS A 5 8.228 61.823 90.079 1.00 0.00 C ATOM 70 C CYS A 5 8.238 62.408 91.491 1.00 0.00 C ATOM 71 O CYS A 5 9.092 62.096 92.297 1.00 0.00 O ATOM 72 CB CYS A 5 7.876 60.335 90.149 1.00 0.00 C ATOM 73 SG CYS A 5 9.066 59.484 91.213 1.00 0.00 S ATOM 0 HA CYS A 5 7.487 62.349 89.477 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.866 60.207 90.539 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.889 59.900 89.150 1.00 0.00 H new ATOM 78 N ASN A 6 7.290 63.250 91.800 1.00 0.00 N ATOM 79 CA ASN A 6 7.240 63.849 93.162 1.00 0.00 C ATOM 80 C ASN A 6 6.655 62.825 94.138 1.00 0.00 C ATOM 81 O ASN A 6 5.484 62.860 94.459 1.00 0.00 O ATOM 82 CB ASN A 6 6.354 65.096 93.140 1.00 0.00 C ATOM 83 CG ASN A 6 7.096 66.240 92.445 1.00 0.00 C ATOM 84 OD1 ASN A 6 6.643 66.751 91.439 1.00 0.00 O ATOM 85 ND2 ASN A 6 8.224 66.669 92.941 1.00 0.00 N ATOM 0 H ASN A 6 6.548 63.549 91.167 1.00 0.00 H new ATOM 0 HA ASN A 6 8.246 64.127 93.478 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.422 64.883 92.617 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.090 65.385 94.157 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.724 67.432 92.485 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.605 66.241 93.785 1.00 0.00 H new ATOM 92 N ASP A 7 7.458 61.909 94.606 1.00 0.00 N ATOM 93 CA ASP A 7 6.940 60.883 95.554 1.00 0.00 C ATOM 94 C ASP A 7 8.084 60.394 96.456 1.00 0.00 C ATOM 95 O ASP A 7 8.852 61.180 96.972 1.00 0.00 O ATOM 96 CB ASP A 7 6.358 59.710 94.757 1.00 0.00 C ATOM 97 CG ASP A 7 5.223 60.210 93.861 1.00 0.00 C ATOM 98 OD1 ASP A 7 4.116 60.338 94.358 1.00 0.00 O ATOM 99 OD2 ASP A 7 5.479 60.455 92.694 1.00 0.00 O ATOM 0 H ASP A 7 8.448 61.827 94.374 1.00 0.00 H new ATOM 0 HA ASP A 7 6.159 61.316 96.178 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.137 59.248 94.150 1.00 0.00 H new ATOM 0 HB3 ASP A 7 5.987 58.944 95.437 1.00 0.00 H new ATOM 104 N ASN A 8 8.202 59.105 96.658 1.00 0.00 N ATOM 105 CA ASN A 8 9.289 58.584 97.534 1.00 0.00 C ATOM 106 C ASN A 8 10.544 58.316 96.708 1.00 0.00 C ATOM 107 O ASN A 8 10.885 57.188 96.423 1.00 0.00 O ATOM 108 CB ASN A 8 8.825 57.280 98.184 1.00 0.00 C ATOM 109 CG ASN A 8 7.850 57.594 99.320 1.00 0.00 C ATOM 110 OD1 ASN A 8 6.764 57.051 99.373 1.00 0.00 O ATOM 111 ND2 ASN A 8 8.195 58.451 100.240 1.00 0.00 N ATOM 0 H ASN A 8 7.592 58.394 96.254 1.00 0.00 H new ATOM 0 HA ASN A 8 9.518 59.324 98.301 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.343 56.643 97.442 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.682 56.728 98.569 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.554 58.665 101.004 1.00 0.00 H new ATOM 0 HD22 ASN A 8 9.106 58.907 100.196 1.00 0.00 H new ATOM 118 N ILE A 9 11.252 59.349 96.348 1.00 0.00 N ATOM 119 CA ILE A 9 12.503 59.161 95.564 1.00 0.00 C ATOM 120 C ILE A 9 13.548 60.168 96.050 1.00 0.00 C ATOM 121 O ILE A 9 13.240 61.105 96.760 1.00 0.00 O ATOM 122 CB ILE A 9 12.220 59.393 94.079 1.00 0.00 C ATOM 123 CG1 ILE A 9 11.512 60.734 93.901 1.00 0.00 C ATOM 124 CG2 ILE A 9 11.327 58.271 93.546 1.00 0.00 C ATOM 125 CD1 ILE A 9 12.452 61.721 93.207 1.00 0.00 C ATOM 0 H ILE A 9 11.017 60.318 96.564 1.00 0.00 H new ATOM 0 HA ILE A 9 12.875 58.146 95.701 1.00 0.00 H new ATOM 0 HB ILE A 9 13.160 59.400 93.527 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.605 60.603 93.310 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.207 61.127 94.871 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.126 58.438 92.488 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.831 57.313 93.673 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.386 58.262 94.097 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.946 62.678 93.080 1.00 0.00 H new ATOM 0 HD12 ILE A 9 13.346 61.861 93.815 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.735 61.328 92.230 1.00 0.00 H new ATOM 137 N ASP A 10 14.777 59.985 95.666 1.00 0.00 N ATOM 138 CA ASP A 10 15.845 60.939 96.103 1.00 0.00 C ATOM 139 C ASP A 10 16.224 61.845 94.924 1.00 0.00 C ATOM 140 O ASP A 10 16.399 61.372 93.820 1.00 0.00 O ATOM 141 CB ASP A 10 17.113 60.185 96.531 1.00 0.00 C ATOM 142 CG ASP A 10 16.775 58.794 97.066 1.00 0.00 C ATOM 143 OD1 ASP A 10 16.083 58.063 96.381 1.00 0.00 O ATOM 144 OD2 ASP A 10 17.235 58.478 98.152 1.00 0.00 O ATOM 0 H ASP A 10 15.094 59.220 95.070 1.00 0.00 H new ATOM 0 HA ASP A 10 15.459 61.517 96.943 1.00 0.00 H new ATOM 0 HB2 ASP A 10 17.790 60.096 95.682 1.00 0.00 H new ATOM 0 HB3 ASP A 10 17.637 60.755 97.298 1.00 0.00 H new ATOM 149 N PRO A 11 16.348 63.124 95.192 1.00 0.00 N ATOM 150 CA PRO A 11 16.716 64.114 94.163 1.00 0.00 C ATOM 151 C PRO A 11 18.216 64.036 93.855 1.00 0.00 C ATOM 152 O PRO A 11 18.658 64.411 92.787 1.00 0.00 O ATOM 153 CB PRO A 11 16.363 65.456 94.809 1.00 0.00 C ATOM 154 CG PRO A 11 16.355 65.212 96.335 1.00 0.00 C ATOM 155 CD PRO A 11 16.134 63.703 96.537 1.00 0.00 C ATOM 0 HA PRO A 11 16.202 63.955 93.215 1.00 0.00 H new ATOM 0 HB2 PRO A 11 17.092 66.221 94.541 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.390 65.809 94.466 1.00 0.00 H new ATOM 0 HG2 PRO A 11 17.297 65.529 96.783 1.00 0.00 H new ATOM 0 HG3 PRO A 11 15.564 65.787 96.815 1.00 0.00 H new ATOM 0 HD2 PRO A 11 16.834 63.291 97.264 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.130 63.493 96.906 1.00 0.00 H new ATOM 163 N ASN A 12 19.004 63.568 94.786 1.00 0.00 N ATOM 164 CA ASN A 12 20.476 63.490 94.542 1.00 0.00 C ATOM 165 C ASN A 12 20.827 62.285 93.641 1.00 0.00 C ATOM 166 O ASN A 12 21.944 62.175 93.176 1.00 0.00 O ATOM 167 CB ASN A 12 21.200 63.335 95.881 1.00 0.00 C ATOM 168 CG ASN A 12 21.876 64.660 96.250 1.00 0.00 C ATOM 169 OD1 ASN A 12 21.214 65.665 96.415 1.00 0.00 O ATOM 170 ND2 ASN A 12 23.174 64.708 96.390 1.00 0.00 N ATOM 0 H ASN A 12 18.696 63.238 95.700 1.00 0.00 H new ATOM 0 HA ASN A 12 20.790 64.405 94.040 1.00 0.00 H new ATOM 0 HB2 ASN A 12 20.493 63.046 96.658 1.00 0.00 H new ATOM 0 HB3 ASN A 12 21.943 62.541 95.815 1.00 0.00 H new ATOM 0 HD21 ASN A 12 23.628 65.587 96.637 1.00 0.00 H new ATOM 0 HD22 ASN A 12 23.733 63.866 96.252 1.00 0.00 H new ATOM 177 N ALA A 13 19.906 61.382 93.377 1.00 0.00 N ATOM 178 CA ALA A 13 20.245 60.225 92.502 1.00 0.00 C ATOM 179 C ALA A 13 20.217 60.679 91.043 1.00 0.00 C ATOM 180 O ALA A 13 20.211 61.859 90.752 1.00 0.00 O ATOM 181 CB ALA A 13 19.222 59.107 92.709 1.00 0.00 C ATOM 0 H ALA A 13 18.948 61.401 93.728 1.00 0.00 H new ATOM 0 HA ALA A 13 21.238 59.853 92.754 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.472 58.262 92.068 1.00 0.00 H new ATOM 0 HB2 ALA A 13 19.237 58.789 93.751 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.227 59.473 92.455 1.00 0.00 H new ATOM 187 N VAL A 14 20.208 59.757 90.120 1.00 0.00 N ATOM 188 CA VAL A 14 20.189 60.154 88.684 1.00 0.00 C ATOM 189 C VAL A 14 18.845 59.781 88.047 1.00 0.00 C ATOM 190 O VAL A 14 18.718 58.760 87.400 1.00 0.00 O ATOM 191 CB VAL A 14 21.319 59.437 87.944 1.00 0.00 C ATOM 192 CG1 VAL A 14 21.244 59.768 86.453 1.00 0.00 C ATOM 193 CG2 VAL A 14 22.667 59.900 88.502 1.00 0.00 C ATOM 0 H VAL A 14 20.213 58.752 90.296 1.00 0.00 H new ATOM 0 HA VAL A 14 20.327 61.233 88.613 1.00 0.00 H new ATOM 0 HB VAL A 14 21.218 58.360 88.082 1.00 0.00 H new ATOM 0 HG11 VAL A 14 22.050 59.257 85.926 1.00 0.00 H new ATOM 0 HG12 VAL A 14 20.284 59.439 86.055 1.00 0.00 H new ATOM 0 HG13 VAL A 14 21.345 60.844 86.314 1.00 0.00 H new ATOM 0 HG21 VAL A 14 23.473 59.390 87.975 1.00 0.00 H new ATOM 0 HG22 VAL A 14 22.768 60.977 88.364 1.00 0.00 H new ATOM 0 HG23 VAL A 14 22.721 59.664 89.565 1.00 0.00 H new ATOM 203 N GLY A 15 17.845 60.610 88.206 1.00 0.00 N ATOM 204 CA GLY A 15 16.520 60.308 87.589 1.00 0.00 C ATOM 205 C GLY A 15 15.721 59.331 88.464 1.00 0.00 C ATOM 206 O GLY A 15 14.517 59.229 88.336 1.00 0.00 O ATOM 0 H GLY A 15 17.889 61.481 88.735 1.00 0.00 H new ATOM 0 HA2 GLY A 15 15.956 61.231 87.458 1.00 0.00 H new ATOM 0 HA3 GLY A 15 16.665 59.880 86.597 1.00 0.00 H new ATOM 210 N ASN A 16 16.366 58.605 89.345 1.00 0.00 N ATOM 211 CA ASN A 16 15.609 57.640 90.195 1.00 0.00 C ATOM 212 C ASN A 16 14.624 56.859 89.317 1.00 0.00 C ATOM 213 O ASN A 16 13.609 56.371 89.782 1.00 0.00 O ATOM 214 CB ASN A 16 14.835 58.406 91.272 1.00 0.00 C ATOM 215 CG ASN A 16 15.783 59.357 92.003 1.00 0.00 C ATOM 216 OD1 ASN A 16 16.082 59.161 93.164 1.00 0.00 O ATOM 217 ND2 ASN A 16 16.268 60.390 91.367 1.00 0.00 N ATOM 0 H ASN A 16 17.372 58.639 89.510 1.00 0.00 H new ATOM 0 HA ASN A 16 16.304 56.948 90.671 1.00 0.00 H new ATOM 0 HB2 ASN A 16 14.019 58.967 90.818 1.00 0.00 H new ATOM 0 HB3 ASN A 16 14.387 57.708 91.979 1.00 0.00 H new ATOM 0 HD21 ASN A 16 16.899 61.033 91.845 1.00 0.00 H new ATOM 0 HD22 ASN A 16 16.016 60.553 90.392 1.00 0.00 H new ATOM 224 N CYS A 17 14.912 56.735 88.050 1.00 0.00 N ATOM 225 CA CYS A 17 13.995 55.994 87.144 1.00 0.00 C ATOM 226 C CYS A 17 14.764 54.860 86.471 1.00 0.00 C ATOM 227 O CYS A 17 15.961 54.730 86.634 1.00 0.00 O ATOM 228 CB CYS A 17 13.461 56.946 86.072 1.00 0.00 C ATOM 229 SG CYS A 17 12.147 57.973 86.775 1.00 0.00 S ATOM 0 H CYS A 17 15.746 57.117 87.604 1.00 0.00 H new ATOM 0 HA CYS A 17 13.163 55.587 87.718 1.00 0.00 H new ATOM 0 HB2 CYS A 17 14.267 57.576 85.696 1.00 0.00 H new ATOM 0 HB3 CYS A 17 13.078 56.378 85.224 1.00 0.00 H new ATOM 0 HG CYS A 17 12.656 58.795 87.644 1.00 0.00 H new ATOM 234 N ASN A 18 14.097 54.048 85.698 1.00 0.00 N ATOM 235 CA ASN A 18 14.826 52.945 85.006 1.00 0.00 C ATOM 236 C ASN A 18 15.394 53.502 83.697 1.00 0.00 C ATOM 237 O ASN A 18 14.679 54.042 82.879 1.00 0.00 O ATOM 238 CB ASN A 18 13.906 51.744 84.704 1.00 0.00 C ATOM 239 CG ASN A 18 12.642 51.748 85.580 1.00 0.00 C ATOM 240 OD1 ASN A 18 11.849 52.665 85.530 1.00 0.00 O ATOM 241 ND2 ASN A 18 12.403 50.730 86.367 1.00 0.00 N ATOM 0 H ASN A 18 13.094 54.097 85.516 1.00 0.00 H new ATOM 0 HA ASN A 18 15.621 52.584 85.659 1.00 0.00 H new ATOM 0 HB2 ASN A 18 13.618 51.764 83.653 1.00 0.00 H new ATOM 0 HB3 ASN A 18 14.456 50.817 84.866 1.00 0.00 H new ATOM 0 HD21 ASN A 18 11.555 50.711 86.933 1.00 0.00 H new ATOM 0 HD22 ASN A 18 13.065 49.955 86.414 1.00 0.00 H new ATOM 248 N ARG A 19 16.679 53.401 83.507 1.00 0.00 N ATOM 249 CA ARG A 19 17.300 53.954 82.267 1.00 0.00 C ATOM 250 C ARG A 19 16.748 53.256 81.019 1.00 0.00 C ATOM 251 O ARG A 19 16.995 53.687 79.910 1.00 0.00 O ATOM 252 CB ARG A 19 18.816 53.753 82.328 1.00 0.00 C ATOM 253 CG ARG A 19 19.124 52.282 82.615 1.00 0.00 C ATOM 254 CD ARG A 19 20.381 52.182 83.482 1.00 0.00 C ATOM 255 NE ARG A 19 20.066 52.627 84.869 1.00 0.00 N ATOM 256 CZ ARG A 19 21.028 52.996 85.669 1.00 0.00 C ATOM 257 NH1 ARG A 19 22.227 52.499 85.521 1.00 0.00 N ATOM 258 NH2 ARG A 19 20.794 53.861 86.617 1.00 0.00 N ATOM 0 H ARG A 19 17.329 52.959 84.157 1.00 0.00 H new ATOM 0 HA ARG A 19 17.062 55.016 82.205 1.00 0.00 H new ATOM 0 HB2 ARG A 19 19.272 54.054 81.385 1.00 0.00 H new ATOM 0 HB3 ARG A 19 19.246 54.384 83.105 1.00 0.00 H new ATOM 0 HG2 ARG A 19 18.280 51.816 83.124 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.271 51.741 81.680 1.00 0.00 H new ATOM 0 HD2 ARG A 19 20.747 51.155 83.493 1.00 0.00 H new ATOM 0 HD3 ARG A 19 21.175 52.800 83.062 1.00 0.00 H new ATOM 0 HE ARG A 19 19.099 52.643 85.193 1.00 0.00 H new ATOM 0 HH11 ARG A 19 22.411 51.823 84.780 1.00 0.00 H new ATOM 0 HH12 ARG A 19 22.979 52.787 86.146 1.00 0.00 H new ATOM 0 HH21 ARG A 19 19.858 54.249 86.733 1.00 0.00 H new ATOM 0 HH22 ARG A 19 21.547 54.149 87.242 1.00 0.00 H new ATOM 272 N LEU A 20 16.024 52.180 81.170 1.00 0.00 N ATOM 273 CA LEU A 20 15.499 51.485 79.954 1.00 0.00 C ATOM 274 C LEU A 20 13.971 51.629 79.822 1.00 0.00 C ATOM 275 O LEU A 20 13.462 51.825 78.736 1.00 0.00 O ATOM 276 CB LEU A 20 15.889 50.000 79.990 1.00 0.00 C ATOM 277 CG LEU A 20 15.214 49.289 81.168 1.00 0.00 C ATOM 278 CD1 LEU A 20 15.168 47.785 80.889 1.00 0.00 C ATOM 279 CD2 LEU A 20 16.018 49.539 82.447 1.00 0.00 C ATOM 0 H LEU A 20 15.775 51.756 82.064 1.00 0.00 H new ATOM 0 HA LEU A 20 15.949 51.960 79.082 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.599 49.520 79.055 1.00 0.00 H new ATOM 0 HB3 LEU A 20 16.972 49.906 80.074 1.00 0.00 H new ATOM 0 HG LEU A 20 14.202 49.674 81.293 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.689 47.274 81.724 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.600 47.601 79.977 1.00 0.00 H new ATOM 0 HD13 LEU A 20 16.183 47.406 80.767 1.00 0.00 H new ATOM 0 HD21 LEU A 20 15.537 49.033 83.284 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.030 49.153 82.322 1.00 0.00 H new ATOM 0 HD23 LEU A 20 16.061 50.610 82.647 1.00 0.00 H new ATOM 291 N THR A 21 13.225 51.525 80.891 1.00 0.00 N ATOM 292 CA THR A 21 11.743 51.647 80.770 1.00 0.00 C ATOM 293 C THR A 21 11.319 53.109 80.938 1.00 0.00 C ATOM 294 O THR A 21 10.360 53.557 80.341 1.00 0.00 O ATOM 295 CB THR A 21 11.073 50.798 81.852 1.00 0.00 C ATOM 296 OG1 THR A 21 11.912 50.744 82.995 1.00 0.00 O ATOM 297 CG2 THR A 21 10.840 49.384 81.319 1.00 0.00 C ATOM 0 H THR A 21 13.575 51.362 81.835 1.00 0.00 H new ATOM 0 HA THR A 21 11.437 51.298 79.784 1.00 0.00 H new ATOM 0 HB THR A 21 10.116 51.243 82.125 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.484 50.202 83.690 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.363 48.779 82.090 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.196 49.428 80.441 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.795 48.936 81.046 1.00 0.00 H new ATOM 305 N GLY A 22 12.018 53.857 81.747 1.00 0.00 N ATOM 306 CA GLY A 22 11.639 55.285 81.948 1.00 0.00 C ATOM 307 C GLY A 22 10.543 55.375 83.018 1.00 0.00 C ATOM 308 O GLY A 22 9.401 55.663 82.721 1.00 0.00 O ATOM 0 H GLY A 22 12.832 53.543 82.276 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.510 55.864 82.254 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.284 55.714 81.011 1.00 0.00 H new ATOM 312 N GLU A 23 10.875 55.130 84.263 1.00 0.00 N ATOM 313 CA GLU A 23 9.846 55.200 85.336 1.00 0.00 C ATOM 314 C GLU A 23 10.536 55.213 86.701 1.00 0.00 C ATOM 315 O GLU A 23 11.565 54.592 86.889 1.00 0.00 O ATOM 316 CB GLU A 23 8.930 53.976 85.244 1.00 0.00 C ATOM 317 CG GLU A 23 7.650 54.346 84.493 1.00 0.00 C ATOM 318 CD GLU A 23 7.614 53.623 83.145 1.00 0.00 C ATOM 319 OE1 GLU A 23 8.592 52.971 82.817 1.00 0.00 O ATOM 320 OE2 GLU A 23 6.609 53.732 82.464 1.00 0.00 O ATOM 0 H GLU A 23 11.814 54.885 84.577 1.00 0.00 H new ATOM 0 HA GLU A 23 9.256 56.108 85.215 1.00 0.00 H new ATOM 0 HB2 GLU A 23 9.443 53.164 84.730 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.686 53.616 86.244 1.00 0.00 H new ATOM 0 HG2 GLU A 23 6.777 54.073 85.086 1.00 0.00 H new ATOM 0 HG3 GLU A 23 7.606 55.424 84.339 1.00 0.00 H new ATOM 327 N CYS A 24 9.976 55.914 87.654 1.00 0.00 N ATOM 328 CA CYS A 24 10.591 55.972 89.013 1.00 0.00 C ATOM 329 C CYS A 24 10.709 54.557 89.582 1.00 0.00 C ATOM 330 O CYS A 24 9.729 53.943 89.953 1.00 0.00 O ATOM 331 CB CYS A 24 9.708 56.819 89.933 1.00 0.00 C ATOM 332 SG CYS A 24 10.294 58.532 89.922 1.00 0.00 S ATOM 0 H CYS A 24 9.115 56.451 87.548 1.00 0.00 H new ATOM 0 HA CYS A 24 11.583 56.419 88.945 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.671 56.776 89.600 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.734 56.421 90.947 1.00 0.00 H new ATOM 337 N LEU A 25 11.903 54.034 89.651 1.00 0.00 N ATOM 338 CA LEU A 25 12.078 52.654 90.196 1.00 0.00 C ATOM 339 C LEU A 25 13.129 52.646 91.313 1.00 0.00 C ATOM 340 O LEU A 25 13.983 51.786 91.380 1.00 0.00 O ATOM 341 CB LEU A 25 12.415 51.680 89.043 1.00 0.00 C ATOM 342 CG LEU A 25 13.921 51.579 88.695 1.00 0.00 C ATOM 343 CD1 LEU A 25 14.721 52.813 89.122 1.00 0.00 C ATOM 344 CD2 LEU A 25 14.512 50.335 89.350 1.00 0.00 C ATOM 0 H LEU A 25 12.762 54.498 89.356 1.00 0.00 H new ATOM 0 HA LEU A 25 11.147 52.312 90.648 1.00 0.00 H new ATOM 0 HB2 LEU A 25 12.050 50.687 89.307 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.871 51.993 88.152 1.00 0.00 H new ATOM 0 HG LEU A 25 13.994 51.515 87.609 1.00 0.00 H new ATOM 0 HD11 LEU A 25 15.768 52.680 88.850 1.00 0.00 H new ATOM 0 HD12 LEU A 25 14.325 53.695 88.619 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.640 52.944 90.201 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.572 50.264 89.105 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.393 50.402 90.431 1.00 0.00 H new ATOM 0 HD23 LEU A 25 13.994 49.449 88.982 1.00 0.00 H new ATOM 356 N LYS A 26 13.060 53.607 92.194 1.00 0.00 N ATOM 357 CA LYS A 26 14.038 53.678 93.316 1.00 0.00 C ATOM 358 C LYS A 26 13.350 54.305 94.536 1.00 0.00 C ATOM 359 O LYS A 26 13.757 55.340 95.023 1.00 0.00 O ATOM 360 CB LYS A 26 15.226 54.548 92.898 1.00 0.00 C ATOM 361 CG LYS A 26 16.488 54.085 93.629 1.00 0.00 C ATOM 362 CD LYS A 26 16.956 52.749 93.048 1.00 0.00 C ATOM 363 CE LYS A 26 18.179 52.253 93.822 1.00 0.00 C ATOM 364 NZ LYS A 26 17.794 51.085 94.664 1.00 0.00 N ATOM 0 H LYS A 26 12.363 54.351 92.184 1.00 0.00 H new ATOM 0 HA LYS A 26 14.392 52.677 93.565 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.374 54.484 91.820 1.00 0.00 H new ATOM 0 HB3 LYS A 26 15.023 55.593 93.130 1.00 0.00 H new ATOM 0 HG2 LYS A 26 17.274 54.833 93.527 1.00 0.00 H new ATOM 0 HG3 LYS A 26 16.285 53.979 94.695 1.00 0.00 H new ATOM 0 HD2 LYS A 26 16.153 52.014 93.107 1.00 0.00 H new ATOM 0 HD3 LYS A 26 17.204 52.867 91.993 1.00 0.00 H new ATOM 0 HE2 LYS A 26 18.971 51.970 93.129 1.00 0.00 H new ATOM 0 HE3 LYS A 26 18.575 53.052 94.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 18.625 50.747 95.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 17.052 51.370 95.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 17.436 50.321 94.055 1.00 0.00 H new ATOM 378 N CYS A 27 12.301 53.693 95.024 1.00 0.00 N ATOM 379 CA CYS A 27 11.579 54.262 96.200 1.00 0.00 C ATOM 380 C CYS A 27 12.563 54.495 97.353 1.00 0.00 C ATOM 381 O CYS A 27 13.549 53.800 97.489 1.00 0.00 O ATOM 382 CB CYS A 27 10.493 53.278 96.645 1.00 0.00 C ATOM 383 SG CYS A 27 9.248 53.122 95.340 1.00 0.00 S ATOM 0 H CYS A 27 11.914 52.823 94.658 1.00 0.00 H new ATOM 0 HA CYS A 27 11.125 55.213 95.922 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.935 52.305 96.859 1.00 0.00 H new ATOM 0 HB3 CYS A 27 10.027 53.626 97.567 1.00 0.00 H new ATOM 388 N ILE A 28 12.303 55.476 98.181 1.00 0.00 N ATOM 389 CA ILE A 28 13.232 55.756 99.322 1.00 0.00 C ATOM 390 C ILE A 28 12.617 55.367 100.668 1.00 0.00 C ATOM 391 O ILE A 28 13.156 54.553 101.386 1.00 0.00 O ATOM 392 CB ILE A 28 13.610 57.241 99.364 1.00 0.00 C ATOM 393 CG1 ILE A 28 12.663 58.085 98.520 1.00 0.00 C ATOM 394 CG2 ILE A 28 15.014 57.426 98.819 1.00 0.00 C ATOM 395 CD1 ILE A 28 12.692 59.532 99.015 1.00 0.00 C ATOM 0 H ILE A 28 11.493 56.093 98.118 1.00 0.00 H new ATOM 0 HA ILE A 28 14.123 55.150 99.155 1.00 0.00 H new ATOM 0 HB ILE A 28 13.547 57.565 100.403 1.00 0.00 H new ATOM 0 HG12 ILE A 28 12.957 58.042 97.471 1.00 0.00 H new ATOM 0 HG13 ILE A 28 11.650 57.688 98.584 1.00 0.00 H new ATOM 0 HG21 ILE A 28 15.280 58.483 98.850 1.00 0.00 H new ATOM 0 HG22 ILE A 28 15.718 56.857 99.426 1.00 0.00 H new ATOM 0 HG23 ILE A 28 15.054 57.072 97.789 1.00 0.00 H new ATOM 0 HD11 ILE A 28 12.015 60.137 98.412 1.00 0.00 H new ATOM 0 HD12 ILE A 28 12.377 59.566 100.058 1.00 0.00 H new ATOM 0 HD13 ILE A 28 13.705 59.926 98.928 1.00 0.00 H new ATOM 407 N TYR A 29 11.535 55.986 101.032 1.00 0.00 N ATOM 408 CA TYR A 29 10.898 55.704 102.361 1.00 0.00 C ATOM 409 C TYR A 29 10.147 54.358 102.378 1.00 0.00 C ATOM 410 O TYR A 29 8.943 54.319 102.545 1.00 0.00 O ATOM 411 CB TYR A 29 9.905 56.822 102.695 1.00 0.00 C ATOM 412 CG TYR A 29 10.588 58.171 102.627 1.00 0.00 C ATOM 413 CD1 TYR A 29 11.986 58.259 102.599 1.00 0.00 C ATOM 414 CD2 TYR A 29 9.815 59.340 102.592 1.00 0.00 C ATOM 415 CE1 TYR A 29 12.608 59.512 102.534 1.00 0.00 C ATOM 416 CE2 TYR A 29 10.438 60.592 102.529 1.00 0.00 C ATOM 417 CZ TYR A 29 11.834 60.678 102.499 1.00 0.00 C ATOM 418 OH TYR A 29 12.448 61.912 102.435 1.00 0.00 O ATOM 0 H TYR A 29 11.053 56.684 100.466 1.00 0.00 H new ATOM 0 HA TYR A 29 11.698 55.654 103.100 1.00 0.00 H new ATOM 0 HB2 TYR A 29 9.069 56.795 101.997 1.00 0.00 H new ATOM 0 HB3 TYR A 29 9.493 56.666 103.692 1.00 0.00 H new ATOM 0 HD1 TYR A 29 12.584 57.360 102.628 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.737 59.275 102.614 1.00 0.00 H new ATOM 0 HE1 TYR A 29 13.686 59.579 102.511 1.00 0.00 H new ATOM 0 HE2 TYR A 29 9.841 61.492 102.504 1.00 0.00 H new ATOM 0 HH TYR A 29 11.766 62.616 102.417 1.00 0.00 H new ATOM 428 N ASN A 30 10.846 53.260 102.248 1.00 0.00 N ATOM 429 CA ASN A 30 10.189 51.921 102.299 1.00 0.00 C ATOM 430 C ASN A 30 8.839 51.950 101.593 1.00 0.00 C ATOM 431 O ASN A 30 7.811 51.707 102.191 1.00 0.00 O ATOM 432 CB ASN A 30 9.982 51.519 103.761 1.00 0.00 C ATOM 433 CG ASN A 30 11.325 51.116 104.374 1.00 0.00 C ATOM 434 OD1 ASN A 30 11.664 51.548 105.456 1.00 0.00 O ATOM 435 ND2 ASN A 30 12.108 50.302 103.720 1.00 0.00 N ATOM 0 H ASN A 30 11.856 53.235 102.107 1.00 0.00 H new ATOM 0 HA ASN A 30 10.831 51.199 101.793 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.549 52.349 104.320 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.277 50.690 103.825 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.006 50.028 104.118 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.822 49.940 102.811 1.00 0.00 H new ATOM 442 N THR A 31 8.832 52.228 100.326 1.00 0.00 N ATOM 443 CA THR A 31 7.536 52.247 99.586 1.00 0.00 C ATOM 444 C THR A 31 7.632 51.316 98.374 1.00 0.00 C ATOM 445 O THR A 31 8.707 51.024 97.889 1.00 0.00 O ATOM 446 CB THR A 31 7.219 53.668 99.124 1.00 0.00 C ATOM 447 OG1 THR A 31 8.430 54.360 98.856 1.00 0.00 O ATOM 448 CG2 THR A 31 6.438 54.398 100.219 1.00 0.00 C ATOM 0 H THR A 31 9.659 52.442 99.768 1.00 0.00 H new ATOM 0 HA THR A 31 6.738 51.906 100.246 1.00 0.00 H new ATOM 0 HB THR A 31 6.617 53.631 98.216 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.652 54.938 99.616 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.212 55.412 99.890 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.508 53.865 100.419 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.037 54.437 101.129 1.00 0.00 H new ATOM 456 N ALA A 32 6.517 50.841 97.885 1.00 0.00 N ATOM 457 CA ALA A 32 6.553 49.920 96.710 1.00 0.00 C ATOM 458 C ALA A 32 5.707 50.494 95.570 1.00 0.00 C ATOM 459 O ALA A 32 5.348 51.652 95.575 1.00 0.00 O ATOM 460 CB ALA A 32 5.997 48.553 97.118 1.00 0.00 C ATOM 0 H ALA A 32 5.586 51.050 98.246 1.00 0.00 H new ATOM 0 HA ALA A 32 7.583 49.812 96.371 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.023 47.879 96.261 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.604 48.139 97.923 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.968 48.666 97.460 1.00 0.00 H new ATOM 466 N GLY A 33 5.384 49.693 94.591 1.00 0.00 N ATOM 467 CA GLY A 33 4.560 50.196 93.453 1.00 0.00 C ATOM 468 C GLY A 33 5.471 50.765 92.366 1.00 0.00 C ATOM 469 O GLY A 33 6.548 51.258 92.637 1.00 0.00 O ATOM 0 H GLY A 33 5.655 48.712 94.529 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.954 49.387 93.046 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.871 50.965 93.803 1.00 0.00 H new ATOM 473 N PHE A 34 5.046 50.697 91.136 1.00 0.00 N ATOM 474 CA PHE A 34 5.885 51.227 90.021 1.00 0.00 C ATOM 475 C PHE A 34 6.299 52.677 90.327 1.00 0.00 C ATOM 476 O PHE A 34 7.370 53.113 89.957 1.00 0.00 O ATOM 477 CB PHE A 34 5.076 51.184 88.710 1.00 0.00 C ATOM 478 CG PHE A 34 5.991 51.000 87.513 1.00 0.00 C ATOM 479 CD1 PHE A 34 7.359 51.278 87.618 1.00 0.00 C ATOM 480 CD2 PHE A 34 5.464 50.550 86.289 1.00 0.00 C ATOM 481 CE1 PHE A 34 8.198 51.106 86.512 1.00 0.00 C ATOM 482 CE2 PHE A 34 6.307 50.379 85.184 1.00 0.00 C ATOM 483 CZ PHE A 34 7.674 50.657 85.296 1.00 0.00 C ATOM 0 H PHE A 34 4.152 50.297 90.852 1.00 0.00 H new ATOM 0 HA PHE A 34 6.781 50.615 89.917 1.00 0.00 H new ATOM 0 HB2 PHE A 34 4.355 50.368 88.750 1.00 0.00 H new ATOM 0 HB3 PHE A 34 4.507 52.107 88.599 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.768 51.626 88.555 1.00 0.00 H new ATOM 0 HD2 PHE A 34 4.409 50.336 86.201 1.00 0.00 H new ATOM 0 HE1 PHE A 34 9.253 51.321 86.598 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.902 50.032 84.245 1.00 0.00 H new ATOM 0 HZ PHE A 34 8.324 50.525 84.444 1.00 0.00 H new ATOM 493 N TYR A 35 5.464 53.431 90.998 1.00 0.00 N ATOM 494 CA TYR A 35 5.832 54.841 91.314 1.00 0.00 C ATOM 495 C TYR A 35 5.813 55.048 92.831 1.00 0.00 C ATOM 496 O TYR A 35 5.396 56.080 93.319 1.00 0.00 O ATOM 497 CB TYR A 35 4.827 55.793 90.662 1.00 0.00 C ATOM 498 CG TYR A 35 4.927 55.688 89.159 1.00 0.00 C ATOM 499 CD1 TYR A 35 6.178 55.755 88.534 1.00 0.00 C ATOM 500 CD2 TYR A 35 3.768 55.526 88.391 1.00 0.00 C ATOM 501 CE1 TYR A 35 6.270 55.660 87.140 1.00 0.00 C ATOM 502 CE2 TYR A 35 3.860 55.432 86.998 1.00 0.00 C ATOM 503 CZ TYR A 35 5.110 55.499 86.371 1.00 0.00 C ATOM 504 OH TYR A 35 5.198 55.408 84.997 1.00 0.00 O ATOM 0 H TYR A 35 4.550 53.132 91.338 1.00 0.00 H new ATOM 0 HA TYR A 35 6.831 55.046 90.929 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.816 55.548 90.987 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.024 56.817 90.978 1.00 0.00 H new ATOM 0 HD1 TYR A 35 7.072 55.880 89.127 1.00 0.00 H new ATOM 0 HD2 TYR A 35 2.803 55.474 88.873 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.235 55.711 86.658 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.966 55.308 86.406 1.00 0.00 H new ATOM 0 HH TYR A 35 4.301 55.298 84.618 1.00 0.00 H new ATOM 514 N CYS A 36 6.259 54.079 93.582 1.00 0.00 N ATOM 515 CA CYS A 36 6.261 54.230 95.065 1.00 0.00 C ATOM 516 C CYS A 36 4.844 54.559 95.549 1.00 0.00 C ATOM 517 O CYS A 36 4.659 55.276 96.511 1.00 0.00 O ATOM 518 CB CYS A 36 7.213 55.359 95.464 1.00 0.00 C ATOM 519 SG CYS A 36 8.859 55.027 94.789 1.00 0.00 S ATOM 0 H CYS A 36 6.621 53.191 93.234 1.00 0.00 H new ATOM 0 HA CYS A 36 6.593 53.298 95.523 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.840 56.313 95.090 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.263 55.440 96.550 1.00 0.00 H new ATOM 524 N ASP A 37 3.844 54.037 94.889 1.00 0.00 N ATOM 525 CA ASP A 37 2.442 54.319 95.312 1.00 0.00 C ATOM 526 C ASP A 37 1.994 53.264 96.328 1.00 0.00 C ATOM 527 O ASP A 37 0.825 53.135 96.631 1.00 0.00 O ATOM 528 CB ASP A 37 1.517 54.274 94.093 1.00 0.00 C ATOM 529 CG ASP A 37 1.904 53.097 93.195 1.00 0.00 C ATOM 530 OD1 ASP A 37 1.688 51.969 93.606 1.00 0.00 O ATOM 531 OD2 ASP A 37 2.411 53.343 92.113 1.00 0.00 O ATOM 0 H ASP A 37 3.938 53.428 94.076 1.00 0.00 H new ATOM 0 HA ASP A 37 2.395 55.309 95.766 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.480 54.173 94.415 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.588 55.208 93.536 1.00 0.00 H new ATOM 536 N ARG A 38 2.919 52.509 96.857 1.00 0.00 N ATOM 537 CA ARG A 38 2.559 51.469 97.848 1.00 0.00 C ATOM 538 C ARG A 38 3.483 51.589 99.059 1.00 0.00 C ATOM 539 O ARG A 38 4.337 52.451 99.125 1.00 0.00 O ATOM 540 CB ARG A 38 2.724 50.086 97.213 1.00 0.00 C ATOM 541 CG ARG A 38 1.565 49.178 97.632 1.00 0.00 C ATOM 542 CD ARG A 38 1.709 47.818 96.944 1.00 0.00 C ATOM 543 NE ARG A 38 1.063 46.767 97.780 1.00 0.00 N ATOM 544 CZ ARG A 38 1.387 45.513 97.618 1.00 0.00 C ATOM 545 NH1 ARG A 38 2.644 45.168 97.549 1.00 0.00 N ATOM 546 NH2 ARG A 38 0.455 44.605 97.524 1.00 0.00 N ATOM 0 H ARG A 38 3.914 52.573 96.640 1.00 0.00 H new ATOM 0 HA ARG A 38 1.524 51.602 98.164 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.753 50.176 96.127 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.672 49.646 97.521 1.00 0.00 H new ATOM 0 HG2 ARG A 38 1.561 49.051 98.715 1.00 0.00 H new ATOM 0 HG3 ARG A 38 0.614 49.636 97.361 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.247 47.847 95.957 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.763 47.583 96.796 1.00 0.00 H new ATOM 0 HE ARG A 38 0.367 47.028 98.479 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.373 45.878 97.622 1.00 0.00 H new ATOM 0 HH12 ARG A 38 2.898 44.188 97.422 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.527 44.875 97.577 1.00 0.00 H new ATOM 0 HH22 ARG A 38 0.709 43.625 97.397 1.00 0.00 H new ATOM 560 N CYS A 39 3.322 50.720 100.007 1.00 0.00 N ATOM 561 CA CYS A 39 4.183 50.750 101.225 1.00 0.00 C ATOM 562 C CYS A 39 4.827 49.366 101.400 1.00 0.00 C ATOM 563 O CYS A 39 4.151 48.358 101.355 1.00 0.00 O ATOM 564 CB CYS A 39 3.309 51.077 102.448 1.00 0.00 C ATOM 565 SG CYS A 39 2.830 52.827 102.421 1.00 0.00 S ATOM 0 H CYS A 39 2.623 49.978 99.995 1.00 0.00 H new ATOM 0 HA CYS A 39 4.960 51.508 101.126 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.419 50.448 102.447 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.855 50.855 103.365 1.00 0.00 H new ATOM 570 N LYS A 40 6.123 49.295 101.585 1.00 0.00 N ATOM 571 CA LYS A 40 6.776 47.962 101.741 1.00 0.00 C ATOM 572 C LYS A 40 6.137 47.207 102.910 1.00 0.00 C ATOM 573 O LYS A 40 5.774 47.782 103.917 1.00 0.00 O ATOM 574 CB LYS A 40 8.269 48.165 102.021 1.00 0.00 C ATOM 575 CG LYS A 40 8.873 46.881 102.597 1.00 0.00 C ATOM 576 CD LYS A 40 10.396 47.009 102.646 1.00 0.00 C ATOM 577 CE LYS A 40 11.011 46.255 101.466 1.00 0.00 C ATOM 578 NZ LYS A 40 11.952 45.217 101.977 1.00 0.00 N ATOM 0 H LYS A 40 6.751 50.097 101.634 1.00 0.00 H new ATOM 0 HA LYS A 40 6.646 47.383 100.826 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.786 48.439 101.101 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.407 48.988 102.722 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.481 46.699 103.598 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.589 46.026 101.983 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.684 48.060 102.610 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.775 46.607 103.585 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.227 45.789 100.870 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.538 46.949 100.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.371 44.703 101.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.707 45.674 102.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 11.436 44.549 102.584 1.00 0.00 H new ATOM 592 N GLU A 41 6.000 45.915 102.776 1.00 0.00 N ATOM 593 CA GLU A 41 5.389 45.105 103.868 1.00 0.00 C ATOM 594 C GLU A 41 6.256 45.214 105.123 1.00 0.00 C ATOM 595 O GLU A 41 7.468 45.161 105.057 1.00 0.00 O ATOM 596 CB GLU A 41 5.302 43.641 103.435 1.00 0.00 C ATOM 597 CG GLU A 41 6.612 43.228 102.761 1.00 0.00 C ATOM 598 CD GLU A 41 6.910 41.763 103.083 1.00 0.00 C ATOM 599 OE1 GLU A 41 7.553 41.519 104.090 1.00 0.00 O ATOM 600 OE2 GLU A 41 6.491 40.911 102.317 1.00 0.00 O ATOM 0 H GLU A 41 6.286 45.384 101.953 1.00 0.00 H new ATOM 0 HA GLU A 41 4.387 45.478 104.080 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.110 43.006 104.300 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.468 43.503 102.747 1.00 0.00 H new ATOM 0 HG2 GLU A 41 6.538 43.367 101.682 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.428 43.861 103.109 1.00 0.00 H new ATOM 607 N GLY A 42 5.649 45.391 106.262 1.00 0.00 N ATOM 608 CA GLY A 42 6.435 45.534 107.515 1.00 0.00 C ATOM 609 C GLY A 42 6.045 46.868 108.109 1.00 0.00 C ATOM 610 O GLY A 42 5.836 47.008 109.299 1.00 0.00 O ATOM 0 H GLY A 42 4.637 45.443 106.378 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.215 44.721 108.207 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.505 45.497 107.309 1.00 0.00 H new ATOM 614 N PHE A 43 5.888 47.841 107.263 1.00 0.00 N ATOM 615 CA PHE A 43 5.447 49.162 107.734 1.00 0.00 C ATOM 616 C PHE A 43 4.146 49.505 107.032 1.00 0.00 C ATOM 617 O PHE A 43 4.014 49.396 105.830 1.00 0.00 O ATOM 618 CB PHE A 43 6.475 50.231 107.421 1.00 0.00 C ATOM 619 CG PHE A 43 7.859 49.697 107.688 1.00 0.00 C ATOM 620 CD1 PHE A 43 8.365 49.680 108.992 1.00 0.00 C ATOM 621 CD2 PHE A 43 8.637 49.215 106.628 1.00 0.00 C ATOM 622 CE1 PHE A 43 9.649 49.180 109.237 1.00 0.00 C ATOM 623 CE2 PHE A 43 9.921 48.715 106.873 1.00 0.00 C ATOM 624 CZ PHE A 43 10.427 48.698 108.178 1.00 0.00 C ATOM 0 H PHE A 43 6.049 47.770 106.258 1.00 0.00 H new ATOM 0 HA PHE A 43 5.315 49.126 108.815 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.388 50.539 106.379 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.292 51.115 108.031 1.00 0.00 H new ATOM 0 HD1 PHE A 43 7.765 50.052 109.809 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.246 49.229 105.621 1.00 0.00 H new ATOM 0 HE1 PHE A 43 10.040 49.166 110.244 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.521 48.343 106.056 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.418 48.313 108.368 1.00 0.00 H new ATOM 634 N PHE A 44 3.193 49.912 107.788 1.00 0.00 N ATOM 635 CA PHE A 44 1.865 50.272 107.214 1.00 0.00 C ATOM 636 C PHE A 44 1.675 51.785 107.301 1.00 0.00 C ATOM 637 O PHE A 44 2.496 52.488 107.854 1.00 0.00 O ATOM 638 CB PHE A 44 0.750 49.571 108.000 1.00 0.00 C ATOM 639 CG PHE A 44 1.277 48.295 108.619 1.00 0.00 C ATOM 640 CD1 PHE A 44 1.996 48.344 109.820 1.00 0.00 C ATOM 641 CD2 PHE A 44 1.046 47.064 107.993 1.00 0.00 C ATOM 642 CE1 PHE A 44 2.484 47.163 110.394 1.00 0.00 C ATOM 643 CE2 PHE A 44 1.533 45.883 108.566 1.00 0.00 C ATOM 644 CZ PHE A 44 2.252 45.933 109.767 1.00 0.00 C ATOM 0 H PHE A 44 3.265 50.017 108.800 1.00 0.00 H new ATOM 0 HA PHE A 44 1.822 49.953 106.173 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.371 50.233 108.779 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.086 49.346 107.338 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.174 49.293 110.304 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.491 47.025 107.067 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.039 47.201 111.320 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.354 44.934 108.082 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.628 45.022 110.210 1.00 0.00 H new ATOM 654 N GLY A 45 0.602 52.297 106.764 1.00 0.00 N ATOM 655 CA GLY A 45 0.379 53.768 106.830 1.00 0.00 C ATOM 656 C GLY A 45 0.026 54.311 105.450 1.00 0.00 C ATOM 657 O GLY A 45 -0.702 53.701 104.691 1.00 0.00 O ATOM 0 H GLY A 45 -0.125 51.765 106.286 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.425 53.990 107.532 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.275 54.262 107.205 1.00 0.00 H new ATOM 661 N ASN A 46 0.537 55.463 105.128 1.00 0.00 N ATOM 662 CA ASN A 46 0.238 56.076 103.797 1.00 0.00 C ATOM 663 C ASN A 46 1.542 56.591 103.178 1.00 0.00 C ATOM 664 O ASN A 46 2.225 57.382 103.781 1.00 0.00 O ATOM 665 CB ASN A 46 -0.724 57.251 103.989 1.00 0.00 C ATOM 666 CG ASN A 46 -2.157 56.790 103.719 1.00 0.00 C ATOM 667 OD1 ASN A 46 -2.495 56.438 102.605 1.00 0.00 O ATOM 668 ND2 ASN A 46 -3.020 56.776 104.697 1.00 0.00 N ATOM 0 H ASN A 46 1.152 56.013 105.728 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.215 55.332 103.141 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -0.641 57.640 105.004 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.460 58.065 103.314 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -3.978 56.470 104.527 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.737 57.071 105.631 1.00 0.00 H new ATOM 675 N PRO A 47 1.863 56.129 101.996 1.00 0.00 N ATOM 676 CA PRO A 47 3.099 56.542 101.313 1.00 0.00 C ATOM 677 C PRO A 47 2.947 57.940 100.703 1.00 0.00 C ATOM 678 O PRO A 47 3.900 58.522 100.225 1.00 0.00 O ATOM 679 CB PRO A 47 3.276 55.487 100.221 1.00 0.00 C ATOM 680 CG PRO A 47 1.875 54.882 99.968 1.00 0.00 C ATOM 681 CD PRO A 47 1.037 55.172 101.228 1.00 0.00 C ATOM 0 HA PRO A 47 3.954 56.603 101.986 1.00 0.00 H new ATOM 0 HB2 PRO A 47 3.677 55.933 99.311 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.981 54.717 100.535 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.415 55.326 99.086 1.00 0.00 H new ATOM 0 HG3 PRO A 47 1.943 53.809 99.786 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.067 55.598 100.973 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.846 54.263 101.798 1.00 0.00 H new ATOM 689 N LEU A 48 1.760 58.484 100.712 1.00 0.00 N ATOM 690 CA LEU A 48 1.565 59.842 100.129 1.00 0.00 C ATOM 691 C LEU A 48 1.255 60.848 101.243 1.00 0.00 C ATOM 692 O LEU A 48 0.444 61.737 101.078 1.00 0.00 O ATOM 693 CB LEU A 48 0.402 59.808 99.133 1.00 0.00 C ATOM 694 CG LEU A 48 0.678 60.792 97.995 1.00 0.00 C ATOM 695 CD1 LEU A 48 1.612 60.145 96.970 1.00 0.00 C ATOM 696 CD2 LEU A 48 -0.639 61.167 97.313 1.00 0.00 C ATOM 0 H LEU A 48 0.921 58.049 101.096 1.00 0.00 H new ATOM 0 HA LEU A 48 2.477 60.146 99.616 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.279 58.801 98.735 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.529 60.068 99.636 1.00 0.00 H new ATOM 0 HG LEU A 48 1.148 61.688 98.401 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.807 60.848 96.160 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.552 59.877 97.452 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.143 59.248 96.566 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.442 61.868 96.502 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.109 60.270 96.911 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.306 61.631 98.040 1.00 0.00 H new ATOM 708 N ALA A 49 1.897 60.719 102.374 1.00 0.00 N ATOM 709 CA ALA A 49 1.639 61.674 103.488 1.00 0.00 C ATOM 710 C ALA A 49 2.730 62.749 103.494 1.00 0.00 C ATOM 711 O ALA A 49 3.849 62.491 103.093 1.00 0.00 O ATOM 712 CB ALA A 49 1.660 60.923 104.822 1.00 0.00 C ATOM 0 H ALA A 49 2.587 59.995 102.573 1.00 0.00 H new ATOM 0 HA ALA A 49 0.663 62.140 103.350 1.00 0.00 H new ATOM 0 HB1 ALA A 49 1.471 61.622 105.636 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.888 60.153 104.818 1.00 0.00 H new ATOM 0 HB3 ALA A 49 2.636 60.458 104.962 1.00 0.00 H new ATOM 718 N PRO A 50 2.380 63.920 103.960 1.00 0.00 N ATOM 719 CA PRO A 50 3.323 65.047 104.042 1.00 0.00 C ATOM 720 C PRO A 50 4.295 64.818 105.200 1.00 0.00 C ATOM 721 O PRO A 50 5.403 65.315 105.206 1.00 0.00 O ATOM 722 CB PRO A 50 2.420 66.258 104.302 1.00 0.00 C ATOM 723 CG PRO A 50 1.110 65.699 104.901 1.00 0.00 C ATOM 724 CD PRO A 50 1.021 64.228 104.455 1.00 0.00 C ATOM 0 HA PRO A 50 3.933 65.176 103.148 1.00 0.00 H new ATOM 0 HB2 PRO A 50 2.895 66.957 104.990 1.00 0.00 H new ATOM 0 HB3 PRO A 50 2.224 66.803 103.378 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.117 65.775 105.988 1.00 0.00 H new ATOM 0 HG3 PRO A 50 0.248 66.265 104.547 1.00 0.00 H new ATOM 0 HD2 PRO A 50 0.741 63.576 105.283 1.00 0.00 H new ATOM 0 HD3 PRO A 50 0.272 64.092 103.675 1.00 0.00 H new ATOM 732 N ASN A 51 3.884 64.056 106.174 1.00 0.00 N ATOM 733 CA ASN A 51 4.776 63.772 107.331 1.00 0.00 C ATOM 734 C ASN A 51 5.394 62.379 107.157 1.00 0.00 C ATOM 735 O ASN A 51 4.696 61.440 106.832 1.00 0.00 O ATOM 736 CB ASN A 51 3.958 63.802 108.624 1.00 0.00 C ATOM 737 CG ASN A 51 4.835 64.297 109.774 1.00 0.00 C ATOM 738 OD1 ASN A 51 5.031 63.598 110.749 1.00 0.00 O ATOM 739 ND2 ASN A 51 5.376 65.482 109.702 1.00 0.00 N ATOM 0 H ASN A 51 2.965 63.616 106.218 1.00 0.00 H new ATOM 0 HA ASN A 51 5.564 64.524 107.380 1.00 0.00 H new ATOM 0 HB2 ASN A 51 3.094 64.456 108.505 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.576 62.806 108.848 1.00 0.00 H new ATOM 0 HD21 ASN A 51 5.963 65.822 110.464 1.00 0.00 H new ATOM 0 HD22 ASN A 51 5.212 66.069 108.884 1.00 0.00 H new ATOM 746 N PRO A 52 6.681 62.277 107.384 1.00 0.00 N ATOM 747 CA PRO A 52 7.396 60.994 107.263 1.00 0.00 C ATOM 748 C PRO A 52 7.091 60.102 108.474 1.00 0.00 C ATOM 749 O PRO A 52 7.309 58.908 108.443 1.00 0.00 O ATOM 750 CB PRO A 52 8.871 61.402 107.235 1.00 0.00 C ATOM 751 CG PRO A 52 8.949 62.798 107.891 1.00 0.00 C ATOM 752 CD PRO A 52 7.540 63.413 107.784 1.00 0.00 C ATOM 0 HA PRO A 52 7.107 60.420 106.382 1.00 0.00 H new ATOM 0 HB2 PRO A 52 9.483 60.683 107.779 1.00 0.00 H new ATOM 0 HB3 PRO A 52 9.246 61.432 106.212 1.00 0.00 H new ATOM 0 HG2 PRO A 52 9.260 62.720 108.933 1.00 0.00 H new ATOM 0 HG3 PRO A 52 9.684 63.424 107.385 1.00 0.00 H new ATOM 0 HD2 PRO A 52 7.219 63.841 108.733 1.00 0.00 H new ATOM 0 HD3 PRO A 52 7.510 64.215 107.046 1.00 0.00 H new ATOM 760 N ALA A 53 6.584 60.668 109.541 1.00 0.00 N ATOM 761 CA ALA A 53 6.269 59.842 110.739 1.00 0.00 C ATOM 762 C ALA A 53 4.892 59.197 110.563 1.00 0.00 C ATOM 763 O ALA A 53 4.521 58.294 111.287 1.00 0.00 O ATOM 764 CB ALA A 53 6.260 60.731 111.985 1.00 0.00 C ATOM 0 H ALA A 53 6.377 61.663 109.631 1.00 0.00 H new ATOM 0 HA ALA A 53 7.024 59.065 110.854 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.029 60.126 112.862 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.240 61.192 112.110 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.505 61.509 111.872 1.00 0.00 H new ATOM 770 N ASP A 54 4.134 59.654 109.604 1.00 0.00 N ATOM 771 CA ASP A 54 2.782 59.070 109.376 1.00 0.00 C ATOM 772 C ASP A 54 2.751 58.375 108.014 1.00 0.00 C ATOM 773 O ASP A 54 1.703 58.006 107.520 1.00 0.00 O ATOM 774 CB ASP A 54 1.732 60.184 109.393 1.00 0.00 C ATOM 775 CG ASP A 54 1.224 60.394 110.822 1.00 0.00 C ATOM 776 OD1 ASP A 54 1.829 61.179 111.535 1.00 0.00 O ATOM 777 OD2 ASP A 54 0.240 59.769 111.178 1.00 0.00 O ATOM 0 H ASP A 54 4.393 60.408 108.968 1.00 0.00 H new ATOM 0 HA ASP A 54 2.564 58.349 110.164 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.163 61.109 109.011 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.902 59.924 108.736 1.00 0.00 H new ATOM 782 N LYS A 55 3.887 58.200 107.396 1.00 0.00 N ATOM 783 CA LYS A 55 3.908 57.538 106.064 1.00 0.00 C ATOM 784 C LYS A 55 3.752 56.017 106.252 1.00 0.00 C ATOM 785 O LYS A 55 2.856 55.575 106.943 1.00 0.00 O ATOM 786 CB LYS A 55 5.224 57.880 105.354 1.00 0.00 C ATOM 787 CG LYS A 55 5.062 57.667 103.846 1.00 0.00 C ATOM 788 CD LYS A 55 6.250 58.285 103.110 1.00 0.00 C ATOM 789 CE LYS A 55 6.126 59.810 103.128 1.00 0.00 C ATOM 790 NZ LYS A 55 5.656 60.286 101.796 1.00 0.00 N ATOM 0 H LYS A 55 4.798 58.486 107.755 1.00 0.00 H new ATOM 0 HA LYS A 55 3.082 57.893 105.447 1.00 0.00 H new ATOM 0 HB2 LYS A 55 5.501 58.914 105.558 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.029 57.253 105.736 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.998 56.602 103.624 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.132 58.121 103.502 1.00 0.00 H new ATOM 0 HD2 LYS A 55 7.183 57.980 103.584 1.00 0.00 H new ATOM 0 HD3 LYS A 55 6.282 57.924 102.082 1.00 0.00 H new ATOM 0 HE2 LYS A 55 5.426 60.120 103.904 1.00 0.00 H new ATOM 0 HE3 LYS A 55 7.089 60.261 103.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 5.075 61.140 101.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 6.477 60.508 101.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 5.088 59.542 101.342 1.00 0.00 H new ATOM 804 N CYS A 56 4.601 55.209 105.658 1.00 0.00 N ATOM 805 CA CYS A 56 4.473 53.734 105.847 1.00 0.00 C ATOM 806 C CYS A 56 5.341 53.325 107.039 1.00 0.00 C ATOM 807 O CYS A 56 6.459 52.876 106.876 1.00 0.00 O ATOM 808 CB CYS A 56 4.966 52.988 104.599 1.00 0.00 C ATOM 809 SG CYS A 56 4.442 53.853 103.095 1.00 0.00 S ATOM 0 H CYS A 56 5.369 55.507 105.057 1.00 0.00 H new ATOM 0 HA CYS A 56 3.427 53.482 106.019 1.00 0.00 H new ATOM 0 HB2 CYS A 56 6.053 52.909 104.621 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.573 51.971 104.597 1.00 0.00 H new ATOM 814 N LYS A 57 4.848 53.485 108.237 1.00 0.00 N ATOM 815 CA LYS A 57 5.661 53.115 109.431 1.00 0.00 C ATOM 816 C LYS A 57 5.000 51.947 110.165 1.00 0.00 C ATOM 817 O LYS A 57 3.864 51.601 109.910 1.00 0.00 O ATOM 818 CB LYS A 57 5.762 54.318 110.374 1.00 0.00 C ATOM 819 CG LYS A 57 7.038 55.106 110.065 1.00 0.00 C ATOM 820 CD LYS A 57 6.681 56.377 109.291 1.00 0.00 C ATOM 821 CE LYS A 57 7.189 56.255 107.852 1.00 0.00 C ATOM 822 NZ LYS A 57 8.655 55.996 107.862 1.00 0.00 N ATOM 0 H LYS A 57 3.920 53.855 108.441 1.00 0.00 H new ATOM 0 HA LYS A 57 6.659 52.819 109.108 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.889 54.960 110.256 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.773 53.981 111.410 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.551 55.364 110.991 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.724 54.493 109.481 1.00 0.00 H new ATOM 0 HD2 LYS A 57 5.602 56.528 109.296 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.127 57.247 109.773 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.670 55.445 107.339 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.975 57.171 107.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 9.106 56.526 107.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.055 56.302 108.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.829 54.979 107.732 1.00 0.00 H new ATOM 836 N ALA A 58 5.706 51.337 111.078 1.00 0.00 N ATOM 837 CA ALA A 58 5.124 50.191 111.831 1.00 0.00 C ATOM 838 C ALA A 58 4.005 50.697 112.743 1.00 0.00 C ATOM 839 O ALA A 58 4.127 50.529 113.945 1.00 0.00 O ATOM 840 CB ALA A 58 6.214 49.534 112.678 1.00 0.00 C ATOM 841 OXT ALA A 58 3.046 51.245 112.225 1.00 0.00 O ATOM 0 H ALA A 58 6.662 51.584 111.335 1.00 0.00 H new ATOM 0 HA ALA A 58 4.719 49.462 111.129 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.790 48.695 113.230 1.00 0.00 H new ATOM 0 HB2 ALA A 58 7.012 49.175 112.029 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.618 50.263 113.380 1.00 0.00 H new