USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 488 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 GLN : amide:sc= 0.0345 X(o=0.069,f=-0.047) USER MOD Set 1.2: A 70 THR OG1 : rot 180:sc= 0.0348 USER MOD Set 2.1: A 41 SER OG : rot -71:sc= 1.38 USER MOD Set 2.2: A 52 THR OG1 : rot 180:sc= 1 USER MOD Set 3.1: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 60 TYR OH : rot 180:sc= -0.988 USER MOD Set 4.1: A 7 LYS NZ :NH3+ 165:sc= 1.22 (180deg=0) USER MOD Set 4.2: A 46 ASN : amide:sc= 0.683 K(o=1.9,f=-4.9) USER MOD Set 5.1: A 6 GLN : amide:sc= 0.571 K(o=0.84,f=-0.098) USER MOD Set 5.2: A 72 SER OG : rot 160:sc= 0.268 USER MOD Single : A 5 GLN : amide:sc= -0.166 X(o=-0.17,f=-0.48!) USER MOD Single : A 12 SER OG : rot -146:sc= 1.19 USER MOD Single : A 13 ASN : amide:sc= -1.48! K(o=-1.5!,f=-0.53) USER MOD Single : A 17 LYS NZ :NH3+ 167:sc=-0.00192 (180deg=-0.094) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0232) USER MOD Single : A 56 GLN : amide:sc= -0.115 K(o=-0.12,f=-0.72) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 59 GLN : amide:sc= 0.849 K(o=0.85,f=-5.7!) USER MOD Single : A 61 HIS : no HD1:sc= -0.175 X(o=-0.17,f=0) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot -125:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 4.208 -11.924 -4.909 1.00 0.00 N ATOM 64 CA GLN A 5 5.499 -11.290 -4.735 1.00 0.00 C ATOM 65 C GLN A 5 5.496 -10.435 -3.480 1.00 0.00 C ATOM 66 O GLN A 5 4.773 -9.444 -3.392 1.00 0.00 O ATOM 67 CB GLN A 5 5.857 -10.453 -5.963 1.00 0.00 C ATOM 68 CG GLN A 5 6.126 -11.294 -7.201 1.00 0.00 C ATOM 69 CD GLN A 5 6.451 -10.460 -8.425 1.00 0.00 C ATOM 70 OE1 GLN A 5 5.953 -9.348 -8.591 1.00 0.00 O ATOM 71 NE2 GLN A 5 7.294 -10.995 -9.291 1.00 0.00 N ATOM 0 HA GLN A 5 6.258 -12.065 -4.623 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.043 -9.759 -6.172 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.739 -9.852 -5.741 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.955 -11.972 -7.000 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.253 -11.912 -7.411 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.685 -11.921 -9.117 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.553 -10.482 -10.134 1.00 0.00 H new ATOM 80 N GLN A 6 6.283 -10.845 -2.499 1.00 0.00 N ATOM 81 CA GLN A 6 6.391 -10.112 -1.249 1.00 0.00 C ATOM 82 C GLN A 6 7.689 -9.325 -1.203 1.00 0.00 C ATOM 83 O GLN A 6 8.777 -9.904 -1.192 1.00 0.00 O ATOM 84 CB GLN A 6 6.325 -11.060 -0.051 1.00 0.00 C ATOM 85 CG GLN A 6 4.982 -11.743 0.123 1.00 0.00 C ATOM 86 CD GLN A 6 4.955 -12.644 1.339 1.00 0.00 C ATOM 87 OE1 GLN A 6 5.974 -13.217 1.725 1.00 0.00 O ATOM 88 NE2 GLN A 6 3.796 -12.760 1.965 1.00 0.00 N ATOM 0 H GLN A 6 6.859 -11.686 -2.545 1.00 0.00 H new ATOM 0 HA GLN A 6 5.550 -9.421 -1.196 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.097 -11.822 -0.161 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.556 -10.500 0.855 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.201 -10.988 0.214 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.756 -12.330 -0.767 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.975 -12.268 1.613 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.723 -13.341 2.800 1.00 0.00 H new ATOM 97 N LYS A 7 7.572 -8.009 -1.189 1.00 0.00 N ATOM 98 CA LYS A 7 8.734 -7.137 -1.088 1.00 0.00 C ATOM 99 C LYS A 7 8.484 -6.060 -0.047 1.00 0.00 C ATOM 100 O LYS A 7 7.360 -5.902 0.433 1.00 0.00 O ATOM 101 CB LYS A 7 9.050 -6.478 -2.435 1.00 0.00 C ATOM 102 CG LYS A 7 9.404 -7.459 -3.538 1.00 0.00 C ATOM 103 CD LYS A 7 9.863 -6.737 -4.792 1.00 0.00 C ATOM 104 CE LYS A 7 10.164 -7.721 -5.913 1.00 0.00 C ATOM 105 NZ LYS A 7 10.672 -7.050 -7.136 1.00 0.00 N ATOM 0 H LYS A 7 6.681 -7.517 -1.246 1.00 0.00 H new ATOM 0 HA LYS A 7 9.587 -7.747 -0.791 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.188 -5.889 -2.750 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.879 -5.783 -2.302 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.191 -8.129 -3.193 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.537 -8.078 -3.769 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.092 -6.038 -5.115 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.754 -6.149 -4.571 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.901 -8.446 -5.568 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.259 -8.277 -6.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.097 -7.757 -7.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.885 -6.577 -7.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.390 -6.345 -6.873 1.00 0.00 H new ATOM 119 N GLN A 8 9.532 -5.335 0.307 1.00 0.00 N ATOM 120 CA GLN A 8 9.398 -4.192 1.192 1.00 0.00 C ATOM 121 C GLN A 8 9.066 -2.964 0.352 1.00 0.00 C ATOM 122 O GLN A 8 9.764 -2.663 -0.615 1.00 0.00 O ATOM 123 CB GLN A 8 10.694 -3.959 1.978 1.00 0.00 C ATOM 124 CG GLN A 8 11.184 -5.174 2.757 1.00 0.00 C ATOM 125 CD GLN A 8 10.282 -5.549 3.921 1.00 0.00 C ATOM 126 OE1 GLN A 8 9.628 -4.695 4.525 1.00 0.00 O ATOM 127 NE2 GLN A 8 10.255 -6.829 4.255 1.00 0.00 N ATOM 0 H GLN A 8 10.485 -5.519 -0.006 1.00 0.00 H new ATOM 0 HA GLN A 8 8.600 -4.381 1.910 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.475 -3.648 1.284 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.540 -3.134 2.674 1.00 0.00 H new ATOM 0 HG2 GLN A 8 11.262 -6.024 2.079 1.00 0.00 H new ATOM 0 HG3 GLN A 8 12.187 -4.974 3.134 1.00 0.00 H new ATOM 0 HE21 GLN A 8 10.810 -7.505 3.730 1.00 0.00 H new ATOM 0 HE22 GLN A 8 9.679 -7.140 5.037 1.00 0.00 H new ATOM 136 N VAL A 9 7.989 -2.279 0.692 1.00 0.00 N ATOM 137 CA VAL A 9 7.588 -1.092 -0.047 1.00 0.00 C ATOM 138 C VAL A 9 7.464 0.110 0.874 1.00 0.00 C ATOM 139 O VAL A 9 7.304 -0.038 2.088 1.00 0.00 O ATOM 140 CB VAL A 9 6.249 -1.294 -0.794 1.00 0.00 C ATOM 141 CG1 VAL A 9 6.394 -2.330 -1.898 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.146 -1.701 0.173 1.00 0.00 C ATOM 0 H VAL A 9 7.378 -2.522 1.472 1.00 0.00 H new ATOM 0 HA VAL A 9 8.371 -0.911 -0.783 1.00 0.00 H new ATOM 0 HB VAL A 9 5.974 -0.343 -1.250 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.439 -2.454 -2.408 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.147 -1.997 -2.613 1.00 0.00 H new ATOM 0 HG13 VAL A 9 6.700 -3.282 -1.465 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.214 -1.837 -0.375 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.419 -2.635 0.663 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.015 -0.922 0.924 1.00 0.00 H new ATOM 152 N VAL A 10 7.555 1.295 0.292 1.00 0.00 N ATOM 153 CA VAL A 10 7.418 2.531 1.044 1.00 0.00 C ATOM 154 C VAL A 10 6.040 3.143 0.815 1.00 0.00 C ATOM 155 O VAL A 10 5.674 3.434 -0.322 1.00 0.00 O ATOM 156 CB VAL A 10 8.482 3.570 0.626 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.424 4.790 1.534 1.00 0.00 C ATOM 158 CG2 VAL A 10 9.877 2.963 0.630 1.00 0.00 C ATOM 0 H VAL A 10 7.724 1.427 -0.705 1.00 0.00 H new ATOM 0 HA VAL A 10 7.553 2.280 2.096 1.00 0.00 H new ATOM 0 HB VAL A 10 8.259 3.886 -0.393 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.181 5.511 1.224 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.437 5.248 1.466 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.612 4.486 2.564 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.604 3.719 0.332 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.116 2.606 1.632 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.913 2.129 -0.071 1.00 0.00 H new ATOM 168 N VAL A 11 5.272 3.319 1.880 1.00 0.00 N ATOM 169 CA VAL A 11 4.022 4.061 1.788 1.00 0.00 C ATOM 170 C VAL A 11 4.339 5.523 1.510 1.00 0.00 C ATOM 171 O VAL A 11 4.783 6.251 2.395 1.00 0.00 O ATOM 172 CB VAL A 11 3.184 3.943 3.077 1.00 0.00 C ATOM 173 CG1 VAL A 11 1.856 4.669 2.924 1.00 0.00 C ATOM 174 CG2 VAL A 11 2.964 2.482 3.433 1.00 0.00 C ATOM 0 H VAL A 11 5.489 2.962 2.811 1.00 0.00 H new ATOM 0 HA VAL A 11 3.430 3.637 0.977 1.00 0.00 H new ATOM 0 HB VAL A 11 3.734 4.415 3.891 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.281 4.573 3.845 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.039 5.724 2.719 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.295 4.231 2.098 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.371 2.415 4.345 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.436 1.985 2.619 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.927 1.997 3.590 1.00 0.00 H new ATOM 184 N SER A 12 4.135 5.939 0.273 1.00 0.00 N ATOM 185 CA SER A 12 4.612 7.234 -0.175 1.00 0.00 C ATOM 186 C SER A 12 3.522 8.303 -0.114 1.00 0.00 C ATOM 187 O SER A 12 3.683 9.322 0.551 1.00 0.00 O ATOM 188 CB SER A 12 5.161 7.107 -1.598 1.00 0.00 C ATOM 189 OG SER A 12 5.696 8.331 -2.060 1.00 0.00 O ATOM 0 H SER A 12 3.643 5.399 -0.438 1.00 0.00 H new ATOM 0 HA SER A 12 5.406 7.554 0.500 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.934 6.339 -1.623 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.365 6.781 -2.268 1.00 0.00 H new ATOM 0 HG SER A 12 5.538 8.414 -3.024 1.00 0.00 H new ATOM 195 N ASN A 13 2.418 8.079 -0.809 1.00 0.00 N ATOM 196 CA ASN A 13 1.366 9.090 -0.903 1.00 0.00 C ATOM 197 C ASN A 13 0.012 8.526 -0.522 1.00 0.00 C ATOM 198 O ASN A 13 -0.275 7.354 -0.764 1.00 0.00 O ATOM 199 CB ASN A 13 1.286 9.662 -2.325 1.00 0.00 C ATOM 200 CG ASN A 13 2.127 10.911 -2.517 1.00 0.00 C ATOM 201 OD1 ASN A 13 1.814 11.765 -3.349 1.00 0.00 O ATOM 202 ND2 ASN A 13 3.191 11.037 -1.747 1.00 0.00 N ATOM 0 H ASN A 13 2.224 7.214 -1.314 1.00 0.00 H new ATOM 0 HA ASN A 13 1.626 9.883 -0.202 1.00 0.00 H new ATOM 0 HB2 ASN A 13 1.611 8.901 -3.034 1.00 0.00 H new ATOM 0 HB3 ASN A 13 0.247 9.893 -2.559 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.785 11.862 -1.829 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.419 10.310 -1.069 1.00 0.00 H new ATOM 209 N LYS A 14 -0.813 9.364 0.085 1.00 0.00 N ATOM 210 CA LYS A 14 -2.205 9.028 0.315 1.00 0.00 C ATOM 211 C LYS A 14 -3.075 9.947 -0.528 1.00 0.00 C ATOM 212 O LYS A 14 -2.948 11.172 -0.473 1.00 0.00 O ATOM 213 CB LYS A 14 -2.569 9.116 1.802 1.00 0.00 C ATOM 214 CG LYS A 14 -2.378 10.489 2.428 1.00 0.00 C ATOM 215 CD LYS A 14 -2.738 10.461 3.901 1.00 0.00 C ATOM 216 CE LYS A 14 -2.623 11.830 4.546 1.00 0.00 C ATOM 217 NZ LYS A 14 -2.825 11.758 6.017 1.00 0.00 N ATOM 0 H LYS A 14 -0.539 10.285 0.428 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.379 7.994 0.018 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.611 8.819 1.924 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.965 8.395 2.352 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.343 10.808 2.307 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.999 11.220 1.910 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.757 10.091 4.017 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.083 9.761 4.420 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.641 12.252 4.333 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.361 12.502 4.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.740 12.710 6.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.772 11.378 6.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.105 11.136 6.436 1.00 0.00 H new ATOM 231 N ARG A 15 -3.927 9.354 -1.336 1.00 0.00 N ATOM 232 CA ARG A 15 -4.681 10.095 -2.330 1.00 0.00 C ATOM 233 C ARG A 15 -6.119 9.599 -2.395 1.00 0.00 C ATOM 234 O ARG A 15 -6.430 8.530 -1.880 1.00 0.00 O ATOM 235 CB ARG A 15 -4.006 9.934 -3.698 1.00 0.00 C ATOM 236 CG ARG A 15 -2.670 10.655 -3.819 1.00 0.00 C ATOM 237 CD ARG A 15 -1.731 9.944 -4.781 1.00 0.00 C ATOM 238 NE ARG A 15 -0.708 10.837 -5.319 1.00 0.00 N ATOM 239 CZ ARG A 15 0.298 10.434 -6.099 1.00 0.00 C ATOM 240 NH1 ARG A 15 0.469 9.142 -6.352 1.00 0.00 N ATOM 241 NH2 ARG A 15 1.145 11.319 -6.606 1.00 0.00 N ATOM 0 H ARG A 15 -4.117 8.352 -1.325 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.698 11.148 -2.051 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.853 8.873 -3.893 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.679 10.307 -4.470 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.837 11.676 -4.162 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.202 10.722 -2.837 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.250 9.112 -4.267 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.309 9.520 -5.602 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.766 11.828 -5.085 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.169 8.455 -5.950 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.238 8.837 -6.948 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.029 12.311 -6.401 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.912 11.007 -7.201 1.00 0.00 H new ATOM 255 N GLU A 16 -6.988 10.393 -3.002 1.00 0.00 N ATOM 256 CA GLU A 16 -8.353 9.971 -3.288 1.00 0.00 C ATOM 257 C GLU A 16 -8.838 10.599 -4.585 1.00 0.00 C ATOM 258 O GLU A 16 -9.040 11.812 -4.661 1.00 0.00 O ATOM 259 CB GLU A 16 -9.321 10.332 -2.155 1.00 0.00 C ATOM 260 CG GLU A 16 -9.350 9.320 -1.023 1.00 0.00 C ATOM 261 CD GLU A 16 -10.678 9.311 -0.290 1.00 0.00 C ATOM 262 OE1 GLU A 16 -11.638 8.681 -0.804 1.00 0.00 O ATOM 263 OE2 GLU A 16 -10.771 9.931 0.785 1.00 0.00 O ATOM 0 H GLU A 16 -6.770 11.341 -3.309 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.337 8.885 -3.383 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.045 11.306 -1.751 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -10.326 10.431 -2.566 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.152 8.326 -1.423 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.550 9.545 -0.318 1.00 0.00 H new ATOM 270 N LYS A 17 -8.994 9.777 -5.610 1.00 0.00 N ATOM 271 CA LYS A 17 -9.503 10.243 -6.891 1.00 0.00 C ATOM 272 C LYS A 17 -11.005 9.995 -6.999 1.00 0.00 C ATOM 273 O LYS A 17 -11.454 8.845 -7.026 1.00 0.00 O ATOM 274 CB LYS A 17 -8.782 9.547 -8.049 1.00 0.00 C ATOM 275 CG LYS A 17 -7.301 9.881 -8.146 1.00 0.00 C ATOM 276 CD LYS A 17 -7.079 11.379 -8.278 1.00 0.00 C ATOM 277 CE LYS A 17 -5.626 11.702 -8.589 1.00 0.00 C ATOM 278 NZ LYS A 17 -5.252 11.315 -9.978 1.00 0.00 N ATOM 0 H LYS A 17 -8.775 8.781 -5.580 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.316 11.315 -6.952 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.894 8.469 -7.938 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.268 9.823 -8.985 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.784 9.511 -7.260 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.866 9.370 -9.005 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.718 11.774 -9.068 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.373 11.874 -7.353 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.455 12.770 -8.452 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.980 11.182 -7.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.337 11.744 -10.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.177 10.280 -10.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.980 11.651 -10.640 1.00 0.00 H new ATOM 580 N ARG A 37 -12.701 6.337 0.130 1.00 0.00 N ATOM 581 CA ARG A 37 -11.789 5.206 0.258 1.00 0.00 C ATOM 582 C ARG A 37 -10.355 5.654 0.030 1.00 0.00 C ATOM 583 O ARG A 37 -9.946 5.922 -1.095 1.00 0.00 O ATOM 584 CB ARG A 37 -12.163 4.040 -0.685 1.00 0.00 C ATOM 585 CG ARG A 37 -13.015 4.401 -1.905 1.00 0.00 C ATOM 586 CD ARG A 37 -12.216 5.046 -3.030 1.00 0.00 C ATOM 587 NE ARG A 37 -12.012 6.478 -2.824 1.00 0.00 N ATOM 588 CZ ARG A 37 -11.926 7.373 -3.803 1.00 0.00 C ATOM 589 NH1 ARG A 37 -11.986 6.988 -5.072 1.00 0.00 N ATOM 590 NH2 ARG A 37 -11.768 8.653 -3.505 1.00 0.00 N ATOM 0 HA ARG A 37 -11.881 4.827 1.276 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.242 3.575 -1.036 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -12.698 3.288 -0.104 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.497 3.499 -2.282 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.809 5.081 -1.596 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -11.247 4.553 -3.112 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.735 4.889 -3.976 1.00 0.00 H new ATOM 0 HE ARG A 37 -11.930 6.814 -1.864 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.099 6.000 -5.301 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.919 7.680 -5.819 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -11.713 8.947 -2.530 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -11.701 9.346 -4.251 1.00 0.00 H new ATOM 604 N TYR A 38 -9.608 5.739 1.118 1.00 0.00 N ATOM 605 CA TYR A 38 -8.246 6.256 1.085 1.00 0.00 C ATOM 606 C TYR A 38 -7.368 5.391 0.192 1.00 0.00 C ATOM 607 O TYR A 38 -7.266 4.184 0.390 1.00 0.00 O ATOM 608 CB TYR A 38 -7.653 6.311 2.502 1.00 0.00 C ATOM 609 CG TYR A 38 -8.357 7.261 3.461 1.00 0.00 C ATOM 610 CD1 TYR A 38 -9.639 7.742 3.207 1.00 0.00 C ATOM 611 CD2 TYR A 38 -7.730 7.672 4.632 1.00 0.00 C ATOM 612 CE1 TYR A 38 -10.272 8.597 4.086 1.00 0.00 C ATOM 613 CE2 TYR A 38 -8.361 8.527 5.518 1.00 0.00 C ATOM 614 CZ TYR A 38 -9.630 8.987 5.239 1.00 0.00 C ATOM 615 OH TYR A 38 -10.263 9.836 6.123 1.00 0.00 O ATOM 0 H TYR A 38 -9.924 5.454 2.045 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.278 7.266 0.678 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -7.675 5.308 2.927 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -6.605 6.603 2.429 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -10.148 7.440 2.304 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -6.734 7.318 4.854 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -11.267 8.958 3.870 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -7.861 8.833 6.425 1.00 0.00 H new ATOM 0 HH TYR A 38 -9.674 10.012 6.886 1.00 0.00 H new ATOM 625 N GLU A 39 -6.726 6.013 -0.777 1.00 0.00 N ATOM 626 CA GLU A 39 -5.868 5.303 -1.707 1.00 0.00 C ATOM 627 C GLU A 39 -4.417 5.548 -1.335 1.00 0.00 C ATOM 628 O GLU A 39 -4.026 6.675 -1.030 1.00 0.00 O ATOM 629 CB GLU A 39 -6.123 5.768 -3.148 1.00 0.00 C ATOM 630 CG GLU A 39 -7.581 5.677 -3.573 1.00 0.00 C ATOM 631 CD GLU A 39 -7.816 6.128 -5.006 1.00 0.00 C ATOM 632 OE1 GLU A 39 -7.709 5.291 -5.929 1.00 0.00 O ATOM 633 OE2 GLU A 39 -8.130 7.313 -5.220 1.00 0.00 O ATOM 0 H GLU A 39 -6.783 7.018 -0.942 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.090 4.237 -1.648 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.788 6.800 -3.252 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.518 5.167 -3.827 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.921 4.647 -3.462 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.187 6.287 -2.903 1.00 0.00 H new ATOM 640 N ALA A 40 -3.623 4.496 -1.346 1.00 0.00 N ATOM 641 CA ALA A 40 -2.240 4.593 -0.925 1.00 0.00 C ATOM 642 C ALA A 40 -1.297 4.245 -2.059 1.00 0.00 C ATOM 643 O ALA A 40 -1.451 3.211 -2.717 1.00 0.00 O ATOM 644 CB ALA A 40 -1.985 3.698 0.278 1.00 0.00 C ATOM 0 H ALA A 40 -3.912 3.564 -1.642 1.00 0.00 H new ATOM 0 HA ALA A 40 -2.048 5.626 -0.636 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.941 3.784 0.580 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.628 4.005 1.103 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.203 2.663 0.014 1.00 0.00 H new ATOM 650 N SER A 41 -0.339 5.121 -2.297 1.00 0.00 N ATOM 651 CA SER A 41 0.670 4.902 -3.309 1.00 0.00 C ATOM 652 C SER A 41 1.909 4.274 -2.674 1.00 0.00 C ATOM 653 O SER A 41 2.505 4.843 -1.759 1.00 0.00 O ATOM 654 CB SER A 41 1.032 6.226 -3.986 1.00 0.00 C ATOM 655 OG SER A 41 -0.127 6.873 -4.495 1.00 0.00 O ATOM 0 H SER A 41 -0.241 6.003 -1.793 1.00 0.00 H new ATOM 0 HA SER A 41 0.277 4.222 -4.065 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.533 6.879 -3.271 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.736 6.043 -4.798 1.00 0.00 H new ATOM 0 HG SER A 41 -0.462 6.380 -5.273 1.00 0.00 H new ATOM 661 N PHE A 42 2.286 3.103 -3.163 1.00 0.00 N ATOM 662 CA PHE A 42 3.426 2.381 -2.628 1.00 0.00 C ATOM 663 C PHE A 42 4.625 2.537 -3.549 1.00 0.00 C ATOM 664 O PHE A 42 4.535 2.300 -4.755 1.00 0.00 O ATOM 665 CB PHE A 42 3.092 0.896 -2.449 1.00 0.00 C ATOM 666 CG PHE A 42 1.957 0.642 -1.499 1.00 0.00 C ATOM 667 CD1 PHE A 42 2.173 0.626 -0.129 1.00 0.00 C ATOM 668 CD2 PHE A 42 0.675 0.417 -1.974 1.00 0.00 C ATOM 669 CE1 PHE A 42 1.131 0.388 0.747 1.00 0.00 C ATOM 670 CE2 PHE A 42 -0.371 0.179 -1.104 1.00 0.00 C ATOM 671 CZ PHE A 42 -0.141 0.167 0.260 1.00 0.00 C ATOM 0 H PHE A 42 1.814 2.631 -3.935 1.00 0.00 H new ATOM 0 HA PHE A 42 3.670 2.801 -1.652 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.843 0.469 -3.421 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.979 0.374 -2.089 1.00 0.00 H new ATOM 0 HD1 PHE A 42 3.166 0.801 0.257 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.491 0.428 -3.038 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.312 0.375 1.812 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.365 0.003 -1.487 1.00 0.00 H new ATOM 0 HZ PHE A 42 -0.957 -0.015 0.944 1.00 0.00 H new ATOM 681 N LYS A 43 5.737 2.949 -2.967 1.00 0.00 N ATOM 682 CA LYS A 43 6.952 3.216 -3.716 1.00 0.00 C ATOM 683 C LYS A 43 7.873 1.996 -3.685 1.00 0.00 C ATOM 684 O LYS A 43 8.236 1.515 -2.607 1.00 0.00 O ATOM 685 CB LYS A 43 7.655 4.435 -3.110 1.00 0.00 C ATOM 686 CG LYS A 43 8.677 5.080 -4.026 1.00 0.00 C ATOM 687 CD LYS A 43 9.171 6.393 -3.444 1.00 0.00 C ATOM 688 CE LYS A 43 9.959 7.196 -4.462 1.00 0.00 C ATOM 689 NZ LYS A 43 10.325 8.536 -3.938 1.00 0.00 N ATOM 0 H LYS A 43 5.823 3.108 -1.963 1.00 0.00 H new ATOM 0 HA LYS A 43 6.701 3.424 -4.756 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.904 5.178 -2.842 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.150 4.134 -2.187 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.518 4.403 -4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.234 5.255 -5.006 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.321 6.980 -3.097 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.797 6.193 -2.574 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.863 6.652 -4.734 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.369 7.309 -5.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.862 9.056 -4.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.461 9.064 -3.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.908 8.427 -3.084 1.00 0.00 H new ATOM 703 N PRO A 44 8.238 1.462 -4.862 1.00 0.00 N ATOM 704 CA PRO A 44 9.092 0.278 -4.966 1.00 0.00 C ATOM 705 C PRO A 44 10.562 0.589 -4.694 1.00 0.00 C ATOM 706 O PRO A 44 11.120 1.542 -5.240 1.00 0.00 O ATOM 707 CB PRO A 44 8.913 -0.184 -6.423 1.00 0.00 C ATOM 708 CG PRO A 44 7.872 0.708 -7.021 1.00 0.00 C ATOM 709 CD PRO A 44 7.849 1.956 -6.186 1.00 0.00 C ATOM 0 HA PRO A 44 8.814 -0.475 -4.229 1.00 0.00 H new ATOM 0 HB2 PRO A 44 9.851 -0.109 -6.973 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.601 -1.228 -6.465 1.00 0.00 H new ATOM 0 HG2 PRO A 44 8.110 0.940 -8.059 1.00 0.00 H new ATOM 0 HG3 PRO A 44 6.897 0.222 -7.019 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.546 2.706 -6.559 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.861 2.417 -6.173 1.00 0.00 H new ATOM 717 N LEU A 45 11.188 -0.230 -3.854 1.00 0.00 N ATOM 718 CA LEU A 45 12.603 -0.073 -3.533 1.00 0.00 C ATOM 719 C LEU A 45 13.480 -0.405 -4.733 1.00 0.00 C ATOM 720 O LEU A 45 14.610 0.068 -4.840 1.00 0.00 O ATOM 721 CB LEU A 45 12.990 -0.980 -2.366 1.00 0.00 C ATOM 722 CG LEU A 45 12.313 -0.664 -1.033 1.00 0.00 C ATOM 723 CD1 LEU A 45 12.690 -1.716 -0.002 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.706 0.725 -0.548 1.00 0.00 C ATOM 0 H LEU A 45 10.735 -1.012 -3.381 1.00 0.00 H new ATOM 0 HA LEU A 45 12.762 0.969 -3.256 1.00 0.00 H new ATOM 0 HB2 LEU A 45 12.757 -2.010 -2.637 1.00 0.00 H new ATOM 0 HB3 LEU A 45 14.070 -0.923 -2.227 1.00 0.00 H new ATOM 0 HG LEU A 45 11.232 -0.679 -1.174 1.00 0.00 H new ATOM 0 HD11 LEU A 45 12.205 -1.486 0.947 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.365 -2.697 -0.348 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.771 -1.720 0.135 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.214 0.931 0.402 1.00 0.00 H new ATOM 0 HD22 LEU A 45 13.787 0.771 -0.415 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.399 1.468 -1.284 1.00 0.00 H new ATOM 736 N ASN A 46 12.943 -1.209 -5.646 1.00 0.00 N ATOM 737 CA ASN A 46 13.709 -1.678 -6.797 1.00 0.00 C ATOM 738 C ASN A 46 13.625 -0.683 -7.944 1.00 0.00 C ATOM 739 O ASN A 46 13.945 -1.004 -9.089 1.00 0.00 O ATOM 740 CB ASN A 46 13.205 -3.049 -7.270 1.00 0.00 C ATOM 741 CG ASN A 46 13.170 -4.108 -6.177 1.00 0.00 C ATOM 742 OD1 ASN A 46 12.328 -5.005 -6.205 1.00 0.00 O ATOM 743 ND2 ASN A 46 14.071 -4.024 -5.211 1.00 0.00 N ATOM 0 H ASN A 46 11.982 -1.549 -5.612 1.00 0.00 H new ATOM 0 HA ASN A 46 14.749 -1.773 -6.483 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.202 -2.934 -7.682 1.00 0.00 H new ATOM 0 HB3 ASN A 46 13.844 -3.399 -8.081 1.00 0.00 H new ATOM 0 HD21 ASN A 46 14.081 -4.715 -4.461 1.00 0.00 H new ATOM 0 HD22 ASN A 46 14.756 -3.268 -5.217 1.00 0.00 H new ATOM 750 N GLY A 47 13.218 0.528 -7.615 1.00 0.00 N ATOM 751 CA GLY A 47 13.040 1.561 -8.617 1.00 0.00 C ATOM 752 C GLY A 47 11.768 1.377 -9.425 1.00 0.00 C ATOM 753 O GLY A 47 11.525 0.308 -9.987 1.00 0.00 O ATOM 0 H GLY A 47 13.004 0.821 -6.661 1.00 0.00 H new ATOM 0 HA2 GLY A 47 13.018 2.535 -8.129 1.00 0.00 H new ATOM 0 HA3 GLY A 47 13.897 1.561 -9.290 1.00 0.00 H new ATOM 757 N GLY A 48 10.955 2.418 -9.494 1.00 0.00 N ATOM 758 CA GLY A 48 9.724 2.337 -10.249 1.00 0.00 C ATOM 759 C GLY A 48 8.814 3.519 -10.002 1.00 0.00 C ATOM 760 O GLY A 48 9.284 4.634 -9.771 1.00 0.00 O ATOM 0 H GLY A 48 11.125 3.316 -9.042 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.957 2.278 -11.312 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.200 1.418 -9.986 1.00 0.00 H new ATOM 764 N LEU A 49 7.515 3.278 -10.049 1.00 0.00 N ATOM 765 CA LEU A 49 6.531 4.327 -9.832 1.00 0.00 C ATOM 766 C LEU A 49 5.594 3.943 -8.699 1.00 0.00 C ATOM 767 O LEU A 49 5.402 2.756 -8.418 1.00 0.00 O ATOM 768 CB LEU A 49 5.731 4.589 -11.111 1.00 0.00 C ATOM 769 CG LEU A 49 6.546 5.111 -12.296 1.00 0.00 C ATOM 770 CD1 LEU A 49 5.666 5.235 -13.530 1.00 0.00 C ATOM 771 CD2 LEU A 49 7.183 6.453 -11.958 1.00 0.00 C ATOM 0 H LEU A 49 7.114 2.359 -10.237 1.00 0.00 H new ATOM 0 HA LEU A 49 7.058 5.242 -9.560 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.240 3.663 -11.409 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.944 5.309 -10.887 1.00 0.00 H new ATOM 0 HG LEU A 49 7.342 4.397 -12.508 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.260 5.608 -14.365 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.256 4.258 -13.784 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.850 5.929 -13.327 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.758 6.808 -12.813 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.403 7.176 -11.720 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.844 6.336 -11.099 1.00 0.00 H new ATOM 783 N GLU A 50 5.018 4.947 -8.058 1.00 0.00 N ATOM 784 CA GLU A 50 4.136 4.738 -6.918 1.00 0.00 C ATOM 785 C GLU A 50 2.835 4.064 -7.348 1.00 0.00 C ATOM 786 O GLU A 50 2.024 4.653 -8.066 1.00 0.00 O ATOM 787 CB GLU A 50 3.841 6.077 -6.244 1.00 0.00 C ATOM 788 CG GLU A 50 5.086 6.799 -5.763 1.00 0.00 C ATOM 789 CD GLU A 50 4.848 8.275 -5.525 1.00 0.00 C ATOM 790 OE1 GLU A 50 4.929 9.054 -6.499 1.00 0.00 O ATOM 791 OE2 GLU A 50 4.597 8.667 -4.367 1.00 0.00 O ATOM 0 H GLU A 50 5.147 5.927 -8.311 1.00 0.00 H new ATOM 0 HA GLU A 50 4.636 4.079 -6.208 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.307 6.718 -6.945 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.177 5.910 -5.396 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.435 6.338 -4.839 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.880 6.677 -6.500 1.00 0.00 H new ATOM 798 N LYS A 51 2.641 2.832 -6.893 1.00 0.00 N ATOM 799 CA LYS A 51 1.432 2.079 -7.198 1.00 0.00 C ATOM 800 C LYS A 51 0.324 2.485 -6.241 1.00 0.00 C ATOM 801 O LYS A 51 0.466 2.354 -5.028 1.00 0.00 O ATOM 802 CB LYS A 51 1.691 0.574 -7.070 1.00 0.00 C ATOM 803 CG LYS A 51 2.606 -0.002 -8.143 1.00 0.00 C ATOM 804 CD LYS A 51 2.991 -1.439 -7.815 1.00 0.00 C ATOM 805 CE LYS A 51 3.795 -2.090 -8.929 1.00 0.00 C ATOM 806 NZ LYS A 51 2.959 -2.387 -10.127 1.00 0.00 N ATOM 0 H LYS A 51 3.310 2.331 -6.308 1.00 0.00 H new ATOM 0 HA LYS A 51 1.132 2.299 -8.223 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.129 0.375 -6.092 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.736 0.049 -7.104 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.105 0.033 -9.111 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.505 0.609 -8.227 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.572 -1.456 -6.893 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.088 -2.022 -7.633 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.616 -1.432 -9.215 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.241 -3.014 -8.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.522 -2.920 -10.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.134 -2.952 -9.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.637 -1.496 -10.555 1.00 0.00 H new ATOM 820 N THR A 52 -0.777 2.981 -6.781 1.00 0.00 N ATOM 821 CA THR A 52 -1.856 3.496 -5.956 1.00 0.00 C ATOM 822 C THR A 52 -3.011 2.501 -5.867 1.00 0.00 C ATOM 823 O THR A 52 -3.708 2.250 -6.851 1.00 0.00 O ATOM 824 CB THR A 52 -2.369 4.840 -6.504 1.00 0.00 C ATOM 825 OG1 THR A 52 -1.258 5.726 -6.707 1.00 0.00 O ATOM 826 CG2 THR A 52 -3.361 5.482 -5.548 1.00 0.00 C ATOM 0 H THR A 52 -0.947 3.038 -7.785 1.00 0.00 H new ATOM 0 HA THR A 52 -1.455 3.650 -4.954 1.00 0.00 H new ATOM 0 HB THR A 52 -2.878 4.653 -7.449 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.582 6.582 -7.057 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.705 6.429 -5.963 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.213 4.817 -5.407 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.877 5.661 -4.588 1.00 0.00 H new ATOM 834 N PHE A 53 -3.194 1.930 -4.686 1.00 0.00 N ATOM 835 CA PHE A 53 -4.279 0.990 -4.445 1.00 0.00 C ATOM 836 C PHE A 53 -5.282 1.593 -3.472 1.00 0.00 C ATOM 837 O PHE A 53 -4.921 2.414 -2.631 1.00 0.00 O ATOM 838 CB PHE A 53 -3.737 -0.330 -3.892 1.00 0.00 C ATOM 839 CG PHE A 53 -2.803 -1.039 -4.831 1.00 0.00 C ATOM 840 CD1 PHE A 53 -3.290 -1.686 -5.957 1.00 0.00 C ATOM 841 CD2 PHE A 53 -1.439 -1.066 -4.585 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.433 -2.344 -6.819 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.579 -1.721 -5.445 1.00 0.00 C ATOM 844 CZ PHE A 53 -1.077 -2.361 -6.563 1.00 0.00 C ATOM 0 H PHE A 53 -2.601 2.103 -3.874 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.779 0.787 -5.392 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.217 -0.135 -2.954 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.574 -0.988 -3.661 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.350 -1.676 -6.162 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.044 -0.569 -3.711 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.824 -2.845 -7.692 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.482 -1.733 -5.243 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.406 -2.874 -7.236 1.00 0.00 H new ATOM 854 N ARG A 54 -6.536 1.182 -3.586 1.00 0.00 N ATOM 855 CA ARG A 54 -7.594 1.724 -2.747 1.00 0.00 C ATOM 856 C ARG A 54 -7.722 0.937 -1.453 1.00 0.00 C ATOM 857 O ARG A 54 -7.704 -0.294 -1.456 1.00 0.00 O ATOM 858 CB ARG A 54 -8.918 1.745 -3.506 1.00 0.00 C ATOM 859 CG ARG A 54 -8.934 2.787 -4.607 1.00 0.00 C ATOM 860 CD ARG A 54 -10.222 2.772 -5.406 1.00 0.00 C ATOM 861 NE ARG A 54 -10.332 1.583 -6.244 1.00 0.00 N ATOM 862 CZ ARG A 54 -9.778 1.471 -7.453 1.00 0.00 C ATOM 863 NH1 ARG A 54 -9.033 2.462 -7.940 1.00 0.00 N ATOM 864 NH2 ARG A 54 -9.959 0.367 -8.166 1.00 0.00 N ATOM 0 H ARG A 54 -6.846 0.474 -4.252 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.331 2.749 -2.487 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.103 0.761 -3.937 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.731 1.945 -2.808 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -8.794 3.775 -4.169 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -8.093 2.614 -5.278 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.072 2.815 -4.725 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.270 3.663 -6.032 1.00 0.00 H new ATOM 0 HE ARG A 54 -10.864 0.790 -5.885 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -8.885 3.307 -7.389 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -8.610 2.375 -8.864 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -10.522 -0.396 -7.790 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -9.536 0.282 -9.090 1.00 0.00 H new ATOM 878 N LEU A 55 -7.850 1.664 -0.355 1.00 0.00 N ATOM 879 CA LEU A 55 -7.864 1.072 0.972 1.00 0.00 C ATOM 880 C LEU A 55 -9.008 1.630 1.813 1.00 0.00 C ATOM 881 O LEU A 55 -9.646 2.618 1.445 1.00 0.00 O ATOM 882 CB LEU A 55 -6.533 1.362 1.671 1.00 0.00 C ATOM 883 CG LEU A 55 -5.314 0.650 1.081 1.00 0.00 C ATOM 884 CD1 LEU A 55 -4.045 1.117 1.772 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.461 -0.857 1.215 1.00 0.00 C ATOM 0 H LEU A 55 -7.947 2.679 -0.359 1.00 0.00 H new ATOM 0 HA LEU A 55 -8.008 -0.003 0.866 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.354 2.437 1.643 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.624 1.081 2.720 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.248 0.899 0.022 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.186 0.602 1.342 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -3.930 2.192 1.634 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.107 0.893 2.837 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.585 -1.347 0.790 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.550 -1.122 2.269 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.354 -1.184 0.682 1.00 0.00 H new ATOM 897 N GLN A 56 -9.262 0.982 2.938 1.00 0.00 N ATOM 898 CA GLN A 56 -10.237 1.465 3.905 1.00 0.00 C ATOM 899 C GLN A 56 -9.520 2.083 5.097 1.00 0.00 C ATOM 900 O GLN A 56 -8.319 1.880 5.278 1.00 0.00 O ATOM 901 CB GLN A 56 -11.136 0.321 4.379 1.00 0.00 C ATOM 902 CG GLN A 56 -11.984 -0.295 3.278 1.00 0.00 C ATOM 903 CD GLN A 56 -12.947 0.698 2.656 1.00 0.00 C ATOM 904 OE1 GLN A 56 -13.405 1.635 3.312 1.00 0.00 O ATOM 905 NE2 GLN A 56 -13.274 0.490 1.394 1.00 0.00 N ATOM 0 H GLN A 56 -8.802 0.112 3.207 1.00 0.00 H new ATOM 0 HA GLN A 56 -10.858 2.221 3.424 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -10.514 -0.456 4.823 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -11.793 0.691 5.166 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -11.331 -0.696 2.503 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -12.547 -1.135 3.685 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -12.872 -0.298 0.886 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -13.929 1.117 0.927 1.00 0.00 H new ATOM 914 N ALA A 57 -10.254 2.820 5.923 1.00 0.00 N ATOM 915 CA ALA A 57 -9.674 3.441 7.111 1.00 0.00 C ATOM 916 C ALA A 57 -9.206 2.371 8.090 1.00 0.00 C ATOM 917 O ALA A 57 -8.180 2.522 8.753 1.00 0.00 O ATOM 918 CB ALA A 57 -10.679 4.374 7.774 1.00 0.00 C ATOM 0 H ALA A 57 -11.249 3.003 5.794 1.00 0.00 H new ATOM 0 HA ALA A 57 -8.811 4.033 6.807 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -10.228 4.827 8.657 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -10.967 5.157 7.072 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -11.562 3.807 8.068 1.00 0.00 H new ATOM 924 N GLN A 58 -9.965 1.282 8.153 1.00 0.00 N ATOM 925 CA GLN A 58 -9.619 0.127 8.974 1.00 0.00 C ATOM 926 C GLN A 58 -8.242 -0.417 8.594 1.00 0.00 C ATOM 927 O GLN A 58 -7.492 -0.896 9.445 1.00 0.00 O ATOM 928 CB GLN A 58 -10.671 -0.967 8.782 1.00 0.00 C ATOM 929 CG GLN A 58 -10.475 -2.179 9.676 1.00 0.00 C ATOM 930 CD GLN A 58 -11.361 -3.342 9.277 1.00 0.00 C ATOM 931 OE1 GLN A 58 -12.448 -3.156 8.729 1.00 0.00 O ATOM 932 NE2 GLN A 58 -10.900 -4.550 9.550 1.00 0.00 N ATOM 0 H GLN A 58 -10.838 1.175 7.636 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.592 0.438 10.018 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.658 -0.545 8.972 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -10.658 -1.291 7.741 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -9.431 -2.491 9.637 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -10.686 -1.903 10.709 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -9.994 -4.659 10.005 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -11.450 -5.373 9.305 1.00 0.00 H new ATOM 941 N GLN A 59 -7.917 -0.327 7.310 1.00 0.00 N ATOM 942 CA GLN A 59 -6.656 -0.841 6.791 1.00 0.00 C ATOM 943 C GLN A 59 -5.560 0.209 6.915 1.00 0.00 C ATOM 944 O GLN A 59 -4.421 -0.105 7.266 1.00 0.00 O ATOM 945 CB GLN A 59 -6.829 -1.256 5.330 1.00 0.00 C ATOM 946 CG GLN A 59 -7.868 -2.346 5.135 1.00 0.00 C ATOM 947 CD GLN A 59 -8.241 -2.540 3.680 1.00 0.00 C ATOM 948 OE1 GLN A 59 -8.208 -1.598 2.894 1.00 0.00 O ATOM 949 NE2 GLN A 59 -8.607 -3.756 3.320 1.00 0.00 N ATOM 0 H GLN A 59 -8.516 0.101 6.604 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.363 -1.712 7.377 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.114 -0.383 4.743 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -5.871 -1.603 4.942 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.485 -3.284 5.536 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -8.763 -2.097 5.706 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -8.620 -4.509 4.008 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -8.877 -3.942 2.354 1.00 0.00 H new ATOM 958 N TYR A 60 -5.923 1.462 6.650 1.00 0.00 N ATOM 959 CA TYR A 60 -4.992 2.586 6.757 1.00 0.00 C ATOM 960 C TYR A 60 -4.527 2.757 8.206 1.00 0.00 C ATOM 961 O TYR A 60 -3.524 3.412 8.480 1.00 0.00 O ATOM 962 CB TYR A 60 -5.663 3.870 6.253 1.00 0.00 C ATOM 963 CG TYR A 60 -4.743 5.071 6.220 1.00 0.00 C ATOM 964 CD1 TYR A 60 -3.751 5.182 5.255 1.00 0.00 C ATOM 965 CD2 TYR A 60 -4.861 6.087 7.160 1.00 0.00 C ATOM 966 CE1 TYR A 60 -2.903 6.273 5.227 1.00 0.00 C ATOM 967 CE2 TYR A 60 -4.016 7.180 7.139 1.00 0.00 C ATOM 968 CZ TYR A 60 -3.040 7.268 6.171 1.00 0.00 C ATOM 969 OH TYR A 60 -2.197 8.354 6.147 1.00 0.00 O ATOM 0 H TYR A 60 -6.863 1.727 6.357 1.00 0.00 H new ATOM 0 HA TYR A 60 -4.118 2.381 6.139 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -6.052 3.695 5.250 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.517 4.096 6.891 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -3.640 4.404 4.515 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -5.626 6.021 7.920 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.137 6.346 4.469 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -4.120 7.961 7.878 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.428 8.963 6.879 1.00 0.00 H new ATOM 979 N HIS A 61 -5.274 2.146 9.122 1.00 0.00 N ATOM 980 CA HIS A 61 -4.941 2.132 10.545 1.00 0.00 C ATOM 981 C HIS A 61 -3.506 1.647 10.772 1.00 0.00 C ATOM 982 O HIS A 61 -2.849 2.053 11.729 1.00 0.00 O ATOM 983 CB HIS A 61 -5.935 1.215 11.279 1.00 0.00 C ATOM 984 CG HIS A 61 -5.818 1.207 12.778 1.00 0.00 C ATOM 985 ND1 HIS A 61 -6.800 1.706 13.606 1.00 0.00 N ATOM 986 CD2 HIS A 61 -4.854 0.721 13.598 1.00 0.00 C ATOM 987 CE1 HIS A 61 -6.445 1.531 14.864 1.00 0.00 C ATOM 988 NE2 HIS A 61 -5.269 0.934 14.887 1.00 0.00 N ATOM 0 H HIS A 61 -6.133 1.643 8.897 1.00 0.00 H new ATOM 0 HA HIS A 61 -5.012 3.147 10.937 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -6.948 1.517 11.012 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -5.800 0.196 10.915 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -3.930 0.253 13.292 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -7.020 1.827 15.729 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -4.753 0.673 15.727 1.00 0.00 H new ATOM 997 N ALA A 62 -3.026 0.778 9.890 1.00 0.00 N ATOM 998 CA ALA A 62 -1.705 0.184 10.049 1.00 0.00 C ATOM 999 C ALA A 62 -0.626 0.982 9.319 1.00 0.00 C ATOM 1000 O ALA A 62 0.300 1.500 9.944 1.00 0.00 O ATOM 1001 CB ALA A 62 -1.716 -1.258 9.561 1.00 0.00 C ATOM 0 H ALA A 62 -3.531 0.470 9.059 1.00 0.00 H new ATOM 0 HA ALA A 62 -1.462 0.204 11.111 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.724 -1.692 9.685 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.438 -1.833 10.141 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -1.994 -1.283 8.507 1.00 0.00 H new ATOM 1007 N LEU A 63 -0.761 1.093 8.002 1.00 0.00 N ATOM 1008 CA LEU A 63 0.280 1.696 7.176 1.00 0.00 C ATOM 1009 C LEU A 63 0.341 3.209 7.355 1.00 0.00 C ATOM 1010 O LEU A 63 -0.679 3.897 7.355 1.00 0.00 O ATOM 1011 CB LEU A 63 0.088 1.361 5.689 1.00 0.00 C ATOM 1012 CG LEU A 63 -1.215 1.847 5.050 1.00 0.00 C ATOM 1013 CD1 LEU A 63 -0.962 2.293 3.619 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -2.260 0.744 5.066 1.00 0.00 C ATOM 0 H LEU A 63 -1.580 0.774 7.484 1.00 0.00 H new ATOM 0 HA LEU A 63 1.225 1.269 7.513 1.00 0.00 H new ATOM 0 HB2 LEU A 63 0.923 1.786 5.131 1.00 0.00 H new ATOM 0 HB3 LEU A 63 0.145 0.279 5.571 1.00 0.00 H new ATOM 0 HG LEU A 63 -1.587 2.692 5.629 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -1.896 2.637 3.174 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -0.237 3.107 3.614 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -0.571 1.456 3.041 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -3.180 1.108 4.608 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -1.891 -0.115 4.506 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -2.460 0.447 6.096 1.00 0.00 H new ATOM 1026 N THR A 64 1.551 3.711 7.518 1.00 0.00 N ATOM 1027 CA THR A 64 1.788 5.139 7.649 1.00 0.00 C ATOM 1028 C THR A 64 2.769 5.598 6.571 1.00 0.00 C ATOM 1029 O THR A 64 3.613 4.820 6.132 1.00 0.00 O ATOM 1030 CB THR A 64 2.351 5.463 9.047 1.00 0.00 C ATOM 1031 OG1 THR A 64 1.547 4.818 10.043 1.00 0.00 O ATOM 1032 CG2 THR A 64 2.367 6.963 9.306 1.00 0.00 C ATOM 0 H THR A 64 2.397 3.143 7.563 1.00 0.00 H new ATOM 0 HA THR A 64 0.843 5.667 7.524 1.00 0.00 H new ATOM 0 HB THR A 64 3.377 5.099 9.094 1.00 0.00 H new ATOM 0 HG1 THR A 64 1.904 5.021 10.933 1.00 0.00 H new ATOM 0 HG21 THR A 64 2.770 7.156 10.300 1.00 0.00 H new ATOM 0 HG22 THR A 64 2.991 7.454 8.560 1.00 0.00 H new ATOM 0 HG23 THR A 64 1.351 7.354 9.244 1.00 0.00 H new ATOM 1040 N VAL A 65 2.647 6.844 6.129 1.00 0.00 N ATOM 1041 CA VAL A 65 3.555 7.386 5.124 1.00 0.00 C ATOM 1042 C VAL A 65 4.997 7.347 5.624 1.00 0.00 C ATOM 1043 O VAL A 65 5.302 7.844 6.707 1.00 0.00 O ATOM 1044 CB VAL A 65 3.170 8.829 4.736 1.00 0.00 C ATOM 1045 CG1 VAL A 65 4.193 9.434 3.784 1.00 0.00 C ATOM 1046 CG2 VAL A 65 1.784 8.845 4.111 1.00 0.00 C ATOM 0 H VAL A 65 1.931 7.496 6.449 1.00 0.00 H new ATOM 0 HA VAL A 65 3.471 6.761 4.235 1.00 0.00 H new ATOM 0 HB VAL A 65 3.159 9.437 5.641 1.00 0.00 H new ATOM 0 HG11 VAL A 65 3.895 10.451 3.528 1.00 0.00 H new ATOM 0 HG12 VAL A 65 5.171 9.452 4.265 1.00 0.00 H new ATOM 0 HG13 VAL A 65 4.246 8.832 2.877 1.00 0.00 H new ATOM 0 HG21 VAL A 65 1.519 9.867 3.840 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.780 8.220 3.218 1.00 0.00 H new ATOM 0 HG23 VAL A 65 1.058 8.460 4.827 1.00 0.00 H new ATOM 1056 N GLY A 66 5.866 6.728 4.834 1.00 0.00 N ATOM 1057 CA GLY A 66 7.252 6.562 5.223 1.00 0.00 C ATOM 1058 C GLY A 66 7.496 5.215 5.874 1.00 0.00 C ATOM 1059 O GLY A 66 8.616 4.693 5.861 1.00 0.00 O ATOM 0 H GLY A 66 5.631 6.335 3.922 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.890 6.663 4.345 1.00 0.00 H new ATOM 0 HA3 GLY A 66 7.533 7.356 5.914 1.00 0.00 H new ATOM 1063 N ASP A 67 6.438 4.635 6.423 1.00 0.00 N ATOM 1064 CA ASP A 67 6.550 3.369 7.128 1.00 0.00 C ATOM 1065 C ASP A 67 6.683 2.221 6.141 1.00 0.00 C ATOM 1066 O ASP A 67 5.700 1.756 5.565 1.00 0.00 O ATOM 1067 CB ASP A 67 5.351 3.140 8.052 1.00 0.00 C ATOM 1068 CG ASP A 67 5.476 1.858 8.851 1.00 0.00 C ATOM 1069 OD1 ASP A 67 6.423 1.757 9.665 1.00 0.00 O ATOM 1070 OD2 ASP A 67 4.628 0.959 8.678 1.00 0.00 O ATOM 0 H ASP A 67 5.494 5.021 6.393 1.00 0.00 H new ATOM 0 HA ASP A 67 7.448 3.408 7.745 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.256 3.984 8.736 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.438 3.107 7.457 1.00 0.00 H new ATOM 1075 N GLN A 68 7.923 1.827 5.899 1.00 0.00 N ATOM 1076 CA GLN A 68 8.213 0.668 5.065 1.00 0.00 C ATOM 1077 C GLN A 68 7.617 -0.602 5.661 1.00 0.00 C ATOM 1078 O GLN A 68 7.626 -0.801 6.877 1.00 0.00 O ATOM 1079 CB GLN A 68 9.717 0.482 4.899 1.00 0.00 C ATOM 1080 CG GLN A 68 10.388 1.551 4.062 1.00 0.00 C ATOM 1081 CD GLN A 68 11.872 1.294 3.898 1.00 0.00 C ATOM 1082 OE1 GLN A 68 12.319 0.146 3.924 1.00 0.00 O ATOM 1083 NE2 GLN A 68 12.645 2.353 3.733 1.00 0.00 N ATOM 0 H GLN A 68 8.750 2.295 6.270 1.00 0.00 H new ATOM 0 HA GLN A 68 7.761 0.850 4.090 1.00 0.00 H new ATOM 0 HB2 GLN A 68 10.180 0.465 5.885 1.00 0.00 H new ATOM 0 HB3 GLN A 68 9.903 -0.490 4.443 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.916 1.592 3.080 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.238 2.525 4.529 1.00 0.00 H new ATOM 0 HE21 GLN A 68 12.234 3.287 3.717 1.00 0.00 H new ATOM 0 HE22 GLN A 68 13.652 2.237 3.621 1.00 0.00 H new ATOM 1092 N GLY A 69 7.137 -1.474 4.792 1.00 0.00 N ATOM 1093 CA GLY A 69 6.555 -2.718 5.234 1.00 0.00 C ATOM 1094 C GLY A 69 6.492 -3.727 4.113 1.00 0.00 C ATOM 1095 O GLY A 69 6.861 -3.419 2.980 1.00 0.00 O ATOM 0 H GLY A 69 7.141 -1.340 3.781 1.00 0.00 H new ATOM 0 HA2 GLY A 69 7.142 -3.124 6.058 1.00 0.00 H new ATOM 0 HA3 GLY A 69 5.551 -2.536 5.618 1.00 0.00 H new ATOM 1099 N THR A 70 6.023 -4.920 4.418 1.00 0.00 N ATOM 1100 CA THR A 70 6.001 -5.997 3.450 1.00 0.00 C ATOM 1101 C THR A 70 4.675 -6.015 2.701 1.00 0.00 C ATOM 1102 O THR A 70 3.602 -5.961 3.304 1.00 0.00 O ATOM 1103 CB THR A 70 6.233 -7.349 4.146 1.00 0.00 C ATOM 1104 OG1 THR A 70 7.384 -7.247 4.995 1.00 0.00 O ATOM 1105 CG2 THR A 70 6.446 -8.462 3.131 1.00 0.00 C ATOM 0 H THR A 70 5.650 -5.169 5.334 1.00 0.00 H new ATOM 0 HA THR A 70 6.804 -5.829 2.733 1.00 0.00 H new ATOM 0 HB THR A 70 5.349 -7.593 4.735 1.00 0.00 H new ATOM 0 HG1 THR A 70 7.537 -8.105 5.443 1.00 0.00 H new ATOM 0 HG21 THR A 70 6.607 -9.405 3.653 1.00 0.00 H new ATOM 0 HG22 THR A 70 5.566 -8.546 2.493 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.318 -8.233 2.518 1.00 0.00 H new ATOM 1113 N LEU A 71 4.753 -6.086 1.386 1.00 0.00 N ATOM 1114 CA LEU A 71 3.566 -6.065 0.556 1.00 0.00 C ATOM 1115 C LEU A 71 3.431 -7.366 -0.221 1.00 0.00 C ATOM 1116 O LEU A 71 4.333 -7.758 -0.959 1.00 0.00 O ATOM 1117 CB LEU A 71 3.620 -4.880 -0.414 1.00 0.00 C ATOM 1118 CG LEU A 71 2.405 -4.731 -1.333 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.141 -4.526 -0.518 1.00 0.00 C ATOM 1120 CD2 LEU A 71 2.609 -3.572 -2.299 1.00 0.00 C ATOM 0 H LEU A 71 5.629 -6.159 0.869 1.00 0.00 H new ATOM 0 HA LEU A 71 2.696 -5.956 1.204 1.00 0.00 H new ATOM 0 HB2 LEU A 71 3.732 -3.963 0.164 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.513 -4.978 -1.032 1.00 0.00 H new ATOM 0 HG LEU A 71 2.296 -5.649 -1.911 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.288 -4.422 -1.189 1.00 0.00 H new ATOM 0 HD12 LEU A 71 0.986 -5.385 0.135 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.240 -3.624 0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 71 1.736 -3.479 -2.946 1.00 0.00 H new ATOM 0 HD22 LEU A 71 2.743 -2.648 -1.736 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.494 -3.757 -2.908 1.00 0.00 H new ATOM 1132 N SER A 72 2.306 -8.033 -0.024 1.00 0.00 N ATOM 1133 CA SER A 72 1.979 -9.240 -0.760 1.00 0.00 C ATOM 1134 C SER A 72 1.052 -8.891 -1.914 1.00 0.00 C ATOM 1135 O SER A 72 -0.123 -8.577 -1.706 1.00 0.00 O ATOM 1136 CB SER A 72 1.306 -10.247 0.173 1.00 0.00 C ATOM 1137 OG SER A 72 2.114 -10.505 1.310 1.00 0.00 O ATOM 0 H SER A 72 1.595 -7.752 0.651 1.00 0.00 H new ATOM 0 HA SER A 72 2.891 -9.686 -1.157 1.00 0.00 H new ATOM 0 HB2 SER A 72 0.337 -9.862 0.491 1.00 0.00 H new ATOM 0 HB3 SER A 72 1.119 -11.177 -0.364 1.00 0.00 H new ATOM 0 HG SER A 72 1.560 -10.878 2.027 1.00 0.00 H new ATOM 1143 N TYR A 73 1.591 -8.888 -3.119 1.00 0.00 N ATOM 1144 CA TYR A 73 0.782 -8.660 -4.301 1.00 0.00 C ATOM 1145 C TYR A 73 0.890 -9.846 -5.248 1.00 0.00 C ATOM 1146 O TYR A 73 1.982 -10.247 -5.651 1.00 0.00 O ATOM 1147 CB TYR A 73 1.157 -7.343 -5.000 1.00 0.00 C ATOM 1148 CG TYR A 73 2.636 -7.148 -5.276 1.00 0.00 C ATOM 1149 CD1 TYR A 73 3.481 -6.633 -4.300 1.00 0.00 C ATOM 1150 CD2 TYR A 73 3.181 -7.456 -6.517 1.00 0.00 C ATOM 1151 CE1 TYR A 73 4.825 -6.438 -4.548 1.00 0.00 C ATOM 1152 CE2 TYR A 73 4.526 -7.264 -6.772 1.00 0.00 C ATOM 1153 CZ TYR A 73 5.341 -6.755 -5.785 1.00 0.00 C ATOM 1154 OH TYR A 73 6.683 -6.563 -6.033 1.00 0.00 O ATOM 0 H TYR A 73 2.582 -9.040 -3.304 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.258 -8.565 -3.989 1.00 0.00 H new ATOM 0 HB2 TYR A 73 0.618 -7.288 -5.946 1.00 0.00 H new ATOM 0 HB3 TYR A 73 0.807 -6.513 -4.385 1.00 0.00 H new ATOM 0 HD1 TYR A 73 3.079 -6.381 -3.330 1.00 0.00 H new ATOM 0 HD2 TYR A 73 2.544 -7.851 -7.294 1.00 0.00 H new ATOM 0 HE1 TYR A 73 5.468 -6.039 -3.777 1.00 0.00 H new ATOM 0 HE2 TYR A 73 4.936 -7.512 -7.740 1.00 0.00 H new ATOM 0 HH TYR A 73 6.888 -6.836 -6.951 1.00 0.00 H new ATOM 1164 N LYS A 74 -0.255 -10.431 -5.561 1.00 0.00 N ATOM 1165 CA LYS A 74 -0.307 -11.592 -6.426 1.00 0.00 C ATOM 1166 C LYS A 74 -0.664 -11.145 -7.832 1.00 0.00 C ATOM 1167 O LYS A 74 -1.811 -10.801 -8.116 1.00 0.00 O ATOM 1168 CB LYS A 74 -1.332 -12.595 -5.887 1.00 0.00 C ATOM 1169 CG LYS A 74 -1.327 -13.941 -6.594 1.00 0.00 C ATOM 1170 CD LYS A 74 -2.229 -14.939 -5.878 1.00 0.00 C ATOM 1171 CE LYS A 74 -1.737 -15.220 -4.464 1.00 0.00 C ATOM 1172 NZ LYS A 74 -2.681 -16.070 -3.690 1.00 0.00 N ATOM 0 H LYS A 74 -1.165 -10.116 -5.225 1.00 0.00 H new ATOM 0 HA LYS A 74 0.665 -12.086 -6.451 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -1.142 -12.755 -4.826 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -2.327 -12.159 -5.970 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -1.663 -13.816 -7.623 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -0.310 -14.330 -6.635 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -3.246 -14.550 -5.840 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -2.265 -15.870 -6.444 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -0.766 -15.712 -4.512 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -1.590 -14.276 -3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -2.300 -16.232 -2.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -3.601 -15.591 -3.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -2.802 -16.983 -4.173 1.00 0.00 H new ATOM 1186 N GLY A 75 0.338 -11.117 -8.693 1.00 0.00 N ATOM 1187 CA GLY A 75 0.148 -10.587 -10.024 1.00 0.00 C ATOM 1188 C GLY A 75 0.219 -9.072 -10.024 1.00 0.00 C ATOM 1189 O GLY A 75 1.265 -8.495 -9.728 1.00 0.00 O ATOM 0 H GLY A 75 1.281 -11.452 -8.494 1.00 0.00 H new ATOM 0 HA2 GLY A 75 0.910 -10.990 -10.691 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -0.818 -10.909 -10.412 1.00 0.00 H new ATOM 1193 N THR A 76 -0.896 -8.433 -10.337 1.00 0.00 N ATOM 1194 CA THR A 76 -0.957 -6.979 -10.361 1.00 0.00 C ATOM 1195 C THR A 76 -1.990 -6.465 -9.362 1.00 0.00 C ATOM 1196 O THR A 76 -2.395 -5.303 -9.408 1.00 0.00 O ATOM 1197 CB THR A 76 -1.311 -6.469 -11.772 1.00 0.00 C ATOM 1198 OG1 THR A 76 -2.404 -7.229 -12.310 1.00 0.00 O ATOM 1199 CG2 THR A 76 -0.110 -6.566 -12.701 1.00 0.00 C ATOM 0 H THR A 76 -1.772 -8.897 -10.578 1.00 0.00 H new ATOM 0 HA THR A 76 0.027 -6.602 -10.083 1.00 0.00 H new ATOM 0 HB THR A 76 -1.603 -5.422 -11.693 1.00 0.00 H new ATOM 0 HG1 THR A 76 -2.623 -6.897 -13.206 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.385 -6.200 -13.690 1.00 0.00 H new ATOM 0 HG22 THR A 76 0.706 -5.962 -12.305 1.00 0.00 H new ATOM 0 HG23 THR A 76 0.210 -7.605 -12.774 1.00 0.00 H new ATOM 1207 N ARG A 77 -2.394 -7.332 -8.443 1.00 0.00 N ATOM 1208 CA ARG A 77 -3.450 -7.001 -7.502 1.00 0.00 C ATOM 1209 C ARG A 77 -2.925 -6.904 -6.075 1.00 0.00 C ATOM 1210 O ARG A 77 -2.094 -7.710 -5.646 1.00 0.00 O ATOM 1211 CB ARG A 77 -4.559 -8.049 -7.578 1.00 0.00 C ATOM 1212 CG ARG A 77 -5.718 -7.797 -6.628 1.00 0.00 C ATOM 1213 CD ARG A 77 -6.841 -8.792 -6.853 1.00 0.00 C ATOM 1214 NE ARG A 77 -7.303 -8.768 -8.238 1.00 0.00 N ATOM 1215 CZ ARG A 77 -8.523 -8.386 -8.612 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -9.419 -8.021 -7.702 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -8.844 -8.365 -9.899 1.00 0.00 N ATOM 0 H ARG A 77 -2.005 -8.268 -8.331 1.00 0.00 H new ATOM 0 HA ARG A 77 -3.847 -6.024 -7.777 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -4.941 -8.085 -8.598 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.133 -9.029 -7.363 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -5.368 -7.867 -5.598 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -6.093 -6.783 -6.769 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -6.497 -9.795 -6.600 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -7.672 -8.562 -6.186 1.00 0.00 H new ATOM 0 HE ARG A 77 -6.651 -9.062 -8.965 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -9.174 -8.032 -6.712 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -10.352 -7.729 -7.993 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -8.157 -8.641 -10.601 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -9.778 -8.073 -10.187 1.00 0.00 H new ATOM 1231 N PHE A 78 -3.415 -5.904 -5.355 1.00 0.00 N ATOM 1232 CA PHE A 78 -3.112 -5.740 -3.942 1.00 0.00 C ATOM 1233 C PHE A 78 -3.787 -6.846 -3.137 1.00 0.00 C ATOM 1234 O PHE A 78 -5.014 -6.941 -3.108 1.00 0.00 O ATOM 1235 CB PHE A 78 -3.600 -4.364 -3.469 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.355 -4.080 -2.013 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -4.287 -4.444 -1.053 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -2.200 -3.435 -1.606 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -4.069 -4.177 0.283 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -1.976 -3.164 -0.271 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.912 -3.535 0.675 1.00 0.00 C ATOM 0 H PHE A 78 -4.032 -5.186 -5.734 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.034 -5.805 -3.791 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -3.108 -3.594 -4.064 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -4.669 -4.285 -3.666 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -5.196 -4.943 -1.355 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -1.466 -3.140 -2.341 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -4.802 -4.470 1.020 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -1.069 -2.662 0.034 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.739 -3.323 1.720 1.00 0.00 H new ATOM 1251 N VAL A 79 -2.989 -7.688 -2.501 1.00 0.00 N ATOM 1252 CA VAL A 79 -3.526 -8.758 -1.674 1.00 0.00 C ATOM 1253 C VAL A 79 -3.538 -8.341 -0.208 1.00 0.00 C ATOM 1254 O VAL A 79 -4.592 -8.325 0.434 1.00 0.00 O ATOM 1255 CB VAL A 79 -2.719 -10.063 -1.845 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -3.228 -11.150 -0.914 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -2.777 -10.531 -3.289 1.00 0.00 C ATOM 0 H VAL A 79 -1.970 -7.652 -2.541 1.00 0.00 H new ATOM 0 HA VAL A 79 -4.548 -8.947 -2.001 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.682 -9.856 -1.582 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -2.640 -12.057 -1.058 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -3.135 -10.817 0.120 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -4.275 -11.358 -1.135 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -2.204 -11.452 -3.396 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -3.814 -10.714 -3.571 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -2.355 -9.763 -3.937 1.00 0.00 H new ATOM 1267 N GLY A 80 -2.373 -7.983 0.313 1.00 0.00 N ATOM 1268 CA GLY A 80 -2.283 -7.559 1.693 1.00 0.00 C ATOM 1269 C GLY A 80 -0.975 -6.865 1.997 1.00 0.00 C ATOM 1270 O GLY A 80 0.072 -7.235 1.462 1.00 0.00 O ATOM 0 H GLY A 80 -1.489 -7.979 -0.196 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -3.110 -6.885 1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -2.392 -8.426 2.345 1.00 0.00 H new ATOM 1274 N PHE A 81 -1.037 -5.850 2.846 1.00 0.00 N ATOM 1275 CA PHE A 81 0.152 -5.122 3.262 1.00 0.00 C ATOM 1276 C PHE A 81 0.350 -5.265 4.764 1.00 0.00 C ATOM 1277 O PHE A 81 -0.573 -5.030 5.543 1.00 0.00 O ATOM 1278 CB PHE A 81 0.037 -3.639 2.888 1.00 0.00 C ATOM 1279 CG PHE A 81 1.194 -2.803 3.364 1.00 0.00 C ATOM 1280 CD1 PHE A 81 2.389 -2.788 2.667 1.00 0.00 C ATOM 1281 CD2 PHE A 81 1.085 -2.038 4.516 1.00 0.00 C ATOM 1282 CE1 PHE A 81 3.454 -2.025 3.107 1.00 0.00 C ATOM 1283 CE2 PHE A 81 2.146 -1.273 4.959 1.00 0.00 C ATOM 1284 CZ PHE A 81 3.333 -1.268 4.255 1.00 0.00 C ATOM 0 H PHE A 81 -1.904 -5.510 3.262 1.00 0.00 H new ATOM 0 HA PHE A 81 1.014 -5.543 2.745 1.00 0.00 H new ATOM 0 HB2 PHE A 81 -0.041 -3.552 1.804 1.00 0.00 H new ATOM 0 HB3 PHE A 81 -0.886 -3.238 3.307 1.00 0.00 H new ATOM 0 HD1 PHE A 81 2.491 -3.379 1.769 1.00 0.00 H new ATOM 0 HD2 PHE A 81 0.160 -2.041 5.073 1.00 0.00 H new ATOM 0 HE1 PHE A 81 4.381 -2.021 2.553 1.00 0.00 H new ATOM 0 HE2 PHE A 81 2.047 -0.679 5.856 1.00 0.00 H new ATOM 0 HZ PHE A 81 4.165 -0.673 4.601 1.00 0.00 H new ATOM 1294 N VAL A 82 1.548 -5.659 5.160 1.00 0.00 N ATOM 1295 CA VAL A 82 1.871 -5.825 6.566 1.00 0.00 C ATOM 1296 C VAL A 82 3.187 -5.135 6.888 1.00 0.00 C ATOM 1297 O VAL A 82 4.246 -5.548 6.412 1.00 0.00 O ATOM 1298 CB VAL A 82 1.972 -7.317 6.962 1.00 0.00 C ATOM 1299 CG1 VAL A 82 2.276 -7.464 8.446 1.00 0.00 C ATOM 1300 CG2 VAL A 82 0.696 -8.066 6.604 1.00 0.00 C ATOM 0 H VAL A 82 2.317 -5.871 4.524 1.00 0.00 H new ATOM 0 HA VAL A 82 1.061 -5.372 7.138 1.00 0.00 H new ATOM 0 HB VAL A 82 2.794 -7.756 6.397 1.00 0.00 H new ATOM 0 HG11 VAL A 82 2.342 -8.522 8.701 1.00 0.00 H new ATOM 0 HG12 VAL A 82 3.224 -6.976 8.673 1.00 0.00 H new ATOM 0 HG13 VAL A 82 1.480 -7.000 9.028 1.00 0.00 H new ATOM 0 HG21 VAL A 82 0.795 -9.112 6.893 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -0.147 -7.621 7.132 1.00 0.00 H new ATOM 0 HG23 VAL A 82 0.526 -8.001 5.529 1.00 0.00 H new ATOM 1310 N SER A 83 3.118 -4.065 7.666 1.00 0.00 N ATOM 1311 CA SER A 83 4.314 -3.388 8.135 1.00 0.00 C ATOM 1312 C SER A 83 5.167 -4.352 8.956 1.00 0.00 C ATOM 1313 O SER A 83 4.640 -5.209 9.666 1.00 0.00 O ATOM 1314 CB SER A 83 3.934 -2.169 8.975 1.00 0.00 C ATOM 1315 OG SER A 83 3.165 -1.249 8.218 1.00 0.00 O ATOM 0 H SER A 83 2.244 -3.648 7.985 1.00 0.00 H new ATOM 0 HA SER A 83 4.892 -3.050 7.275 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.368 -2.488 9.850 1.00 0.00 H new ATOM 0 HB3 SER A 83 4.837 -1.679 9.341 1.00 0.00 H new ATOM 0 HG SER A 83 3.587 -0.365 8.251 1.00 0.00 H new