USER MOD reduce.3.24.130724 H: found=0, std=0, add=639, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 650 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 43 ASN : amide:sc= -0.556 K(o=-0.14,f=-1.9!) USER MOD Set 1.2: A 47 GLN : amide:sc= 0.417 K(o=-0.14,f=-1.1) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -62:sc= -0.616 USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -161:sc= -0.283 (180deg=-0.549) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc=-0.00189 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -0.0588 X(o=-0.059,f=-0.2) USER MOD Single : A 57 SER OG : rot -72:sc= 0.224 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 75 GLN : amide:sc= -2.44! C(o=-2.4!,f=-3.8!) USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 77 GLN : amide:sc= -0.146 K(o=-0.15,f=-1.1) USER MOD Single : A 78 GLN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 79 LYS NZ :NH3+ 179:sc= 0.754 (180deg=0.718) USER MOD Single : A 80 MET CE :methyl -152:sc= 0 (180deg=-1.05) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 THR OG1 : rot 168:sc= 0.0409 USER MOD Single : A 85 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 86 ASN : amide:sc= -0.698 K(o=-0.7,f=0) USER MOD Single : A 89 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 96 N ALA A 10 2.882 21.198 -2.842 1.00 44.40 N ATOM 97 CA ALA A 10 2.403 20.385 -3.952 1.00 3.05 C ATOM 98 C ALA A 10 2.561 18.899 -3.652 1.00 21.34 C ATOM 99 O ALA A 10 1.658 18.104 -3.910 1.00 33.24 O ATOM 100 CB ALA A 10 3.141 20.749 -5.232 1.00 1.04 C ATOM 0 HA ALA A 10 1.341 20.591 -4.088 1.00 3.05 H new ATOM 0 HB1 ALA A 10 2.772 20.133 -6.052 1.00 1.04 H new ATOM 0 HB2 ALA A 10 2.972 21.801 -5.463 1.00 1.04 H new ATOM 0 HB3 ALA A 10 4.209 20.574 -5.099 1.00 1.04 H new ATOM 106 N GLU A 11 3.717 18.530 -3.106 1.00 42.05 N ATOM 107 CA GLU A 11 3.994 17.137 -2.772 1.00 3.22 C ATOM 108 C GLU A 11 3.110 16.668 -1.621 1.00 14.33 C ATOM 109 O GLU A 11 2.533 15.581 -1.672 1.00 44.42 O ATOM 110 CB GLU A 11 5.468 16.962 -2.403 1.00 55.51 C ATOM 111 CG GLU A 11 6.417 17.158 -3.572 1.00 33.24 C ATOM 112 CD GLU A 11 6.593 18.619 -3.943 1.00 14.52 C ATOM 113 OE1 GLU A 11 6.117 19.016 -5.026 1.00 3.05 O ATOM 114 OE2 GLU A 11 7.206 19.362 -3.149 1.00 22.32 O ATOM 0 H GLU A 11 4.475 19.176 -2.886 1.00 42.05 H new ATOM 0 HA GLU A 11 3.772 16.528 -3.648 1.00 3.22 H new ATOM 0 HB2 GLU A 11 5.723 17.672 -1.616 1.00 55.51 H new ATOM 0 HB3 GLU A 11 5.614 15.963 -1.991 1.00 55.51 H new ATOM 0 HG2 GLU A 11 7.388 16.731 -3.322 1.00 33.24 H new ATOM 0 HG3 GLU A 11 6.041 16.610 -4.436 1.00 33.24 H new ATOM 122 N ILE A 12 3.009 17.494 -0.585 1.00 11.53 N ATOM 123 CA ILE A 12 2.196 17.163 0.579 1.00 41.22 C ATOM 124 C ILE A 12 0.757 16.858 0.174 1.00 12.11 C ATOM 125 O ILE A 12 0.256 15.757 0.404 1.00 54.33 O ATOM 126 CB ILE A 12 2.196 18.308 1.609 1.00 0.33 C ATOM 127 CG1 ILE A 12 3.429 18.213 2.510 1.00 54.34 C ATOM 128 CG2 ILE A 12 0.922 18.272 2.441 1.00 2.04 C ATOM 129 CD1 ILE A 12 3.636 19.431 3.382 1.00 23.30 C ATOM 0 H ILE A 12 3.480 18.397 -0.528 1.00 11.53 H new ATOM 0 HA ILE A 12 2.639 16.277 1.033 1.00 41.22 H new ATOM 0 HB ILE A 12 2.232 19.257 1.075 1.00 0.33 H new ATOM 0 HG12 ILE A 12 3.337 17.332 3.146 1.00 54.34 H new ATOM 0 HG13 ILE A 12 4.313 18.067 1.889 1.00 54.34 H new ATOM 0 HG21 ILE A 12 0.937 19.087 3.164 1.00 2.04 H new ATOM 0 HG22 ILE A 12 0.057 18.383 1.787 1.00 2.04 H new ATOM 0 HG23 ILE A 12 0.859 17.320 2.968 1.00 2.04 H new ATOM 0 HD11 ILE A 12 4.528 19.293 3.993 1.00 23.30 H new ATOM 0 HD12 ILE A 12 3.760 20.312 2.753 1.00 23.30 H new ATOM 0 HD13 ILE A 12 2.770 19.567 4.029 1.00 23.30 H new ATOM 141 N LYS A 13 0.097 17.840 -0.429 1.00 12.43 N ATOM 142 CA LYS A 13 -1.283 17.676 -0.869 1.00 3.23 C ATOM 143 C LYS A 13 -1.524 16.266 -1.396 1.00 42.24 C ATOM 144 O LYS A 13 -2.508 15.619 -1.037 1.00 42.42 O ATOM 145 CB LYS A 13 -1.619 18.703 -1.955 1.00 34.03 C ATOM 146 CG LYS A 13 -1.596 18.128 -3.361 1.00 1.52 C ATOM 147 CD LYS A 13 -2.060 19.149 -4.387 1.00 33.24 C ATOM 148 CE LYS A 13 -3.555 19.407 -4.279 1.00 40.12 C ATOM 149 NZ LYS A 13 -4.214 19.414 -5.615 1.00 1.52 N ATOM 0 H LYS A 13 0.496 18.758 -0.624 1.00 12.43 H new ATOM 0 HA LYS A 13 -1.933 17.838 -0.009 1.00 3.23 H new ATOM 0 HB2 LYS A 13 -2.607 19.119 -1.757 1.00 34.03 H new ATOM 0 HB3 LYS A 13 -0.908 19.527 -1.897 1.00 34.03 H new ATOM 0 HG2 LYS A 13 -0.586 17.799 -3.604 1.00 1.52 H new ATOM 0 HG3 LYS A 13 -2.237 17.248 -3.406 1.00 1.52 H new ATOM 0 HD2 LYS A 13 -1.517 20.083 -4.244 1.00 33.24 H new ATOM 0 HD3 LYS A 13 -1.823 18.793 -5.389 1.00 33.24 H new ATOM 0 HE2 LYS A 13 -4.012 18.641 -3.653 1.00 40.12 H new ATOM 0 HE3 LYS A 13 -3.724 20.364 -3.786 1.00 40.12 H new ATOM 0 HZ1 LYS A 13 -5.232 19.593 -5.499 1.00 1.52 H new ATOM 0 HZ2 LYS A 13 -3.796 20.162 -6.204 1.00 1.52 H new ATOM 0 HZ3 LYS A 13 -4.075 18.492 -6.076 1.00 1.52 H new ATOM 163 N ILE A 14 -0.620 15.795 -2.248 1.00 3.13 N ATOM 164 CA ILE A 14 -0.732 14.461 -2.821 1.00 33.20 C ATOM 165 C ILE A 14 -0.663 13.389 -1.738 1.00 33.24 C ATOM 166 O ILE A 14 -1.401 12.405 -1.774 1.00 64.44 O ATOM 167 CB ILE A 14 0.374 14.197 -3.859 1.00 21.30 C ATOM 168 CG1 ILE A 14 0.242 15.168 -5.034 1.00 1.11 C ATOM 169 CG2 ILE A 14 0.314 12.757 -4.345 1.00 63.24 C ATOM 170 CD1 ILE A 14 1.517 15.325 -5.835 1.00 63.04 C ATOM 0 H ILE A 14 0.199 16.319 -2.557 1.00 3.13 H new ATOM 0 HA ILE A 14 -1.702 14.413 -3.316 1.00 33.20 H new ATOM 0 HB ILE A 14 1.342 14.358 -3.385 1.00 21.30 H new ATOM 0 HG12 ILE A 14 -0.552 14.820 -5.695 1.00 1.11 H new ATOM 0 HG13 ILE A 14 -0.062 16.144 -4.656 1.00 1.11 H new ATOM 0 HG21 ILE A 14 1.103 12.587 -5.078 1.00 63.24 H new ATOM 0 HG22 ILE A 14 0.452 12.082 -3.500 1.00 63.24 H new ATOM 0 HG23 ILE A 14 -0.656 12.568 -4.805 1.00 63.24 H new ATOM 0 HD11 ILE A 14 1.350 16.028 -6.651 1.00 63.04 H new ATOM 0 HD12 ILE A 14 2.309 15.702 -5.188 1.00 63.04 H new ATOM 0 HD13 ILE A 14 1.812 14.358 -6.243 1.00 63.04 H new ATOM 182 N ILE A 15 0.230 13.588 -0.773 1.00 44.44 N ATOM 183 CA ILE A 15 0.394 12.641 0.321 1.00 55.44 C ATOM 184 C ILE A 15 -0.896 12.497 1.123 1.00 64.13 C ATOM 185 O ILE A 15 -1.213 11.417 1.621 1.00 31.15 O ATOM 186 CB ILE A 15 1.529 13.068 1.271 1.00 15.33 C ATOM 187 CG1 ILE A 15 2.853 13.159 0.509 1.00 54.24 C ATOM 188 CG2 ILE A 15 1.645 12.092 2.431 1.00 12.54 C ATOM 189 CD1 ILE A 15 3.944 13.871 1.277 1.00 15.25 C ATOM 0 H ILE A 15 0.850 14.397 -0.728 1.00 44.44 H new ATOM 0 HA ILE A 15 0.649 11.682 -0.129 1.00 55.44 H new ATOM 0 HB ILE A 15 1.294 14.053 1.674 1.00 15.33 H new ATOM 0 HG12 ILE A 15 3.191 12.152 0.262 1.00 54.24 H new ATOM 0 HG13 ILE A 15 2.685 13.679 -0.434 1.00 54.24 H new ATOM 0 HG21 ILE A 15 2.451 12.408 3.093 1.00 12.54 H new ATOM 0 HG22 ILE A 15 0.707 12.073 2.986 1.00 12.54 H new ATOM 0 HG23 ILE A 15 1.860 11.095 2.047 1.00 12.54 H new ATOM 0 HD11 ILE A 15 4.853 13.898 0.677 1.00 15.25 H new ATOM 0 HD12 ILE A 15 3.626 14.889 1.501 1.00 15.25 H new ATOM 0 HD13 ILE A 15 4.140 13.339 2.208 1.00 15.25 H new ATOM 201 N ARG A 16 -1.638 13.594 1.240 1.00 10.34 N ATOM 202 CA ARG A 16 -2.894 13.590 1.980 1.00 34.05 C ATOM 203 C ARG A 16 -3.871 12.579 1.387 1.00 62.40 C ATOM 204 O ARG A 16 -4.218 11.588 2.029 1.00 42.15 O ATOM 205 CB ARG A 16 -3.520 14.986 1.971 1.00 74.00 C ATOM 206 CG ARG A 16 -3.624 15.616 3.351 1.00 54.32 C ATOM 207 CD ARG A 16 -3.769 17.127 3.264 1.00 64.02 C ATOM 208 NE ARG A 16 -3.909 17.741 4.582 1.00 74.43 N ATOM 209 CZ ARG A 16 -5.025 17.690 5.302 1.00 20.43 C ATOM 210 NH1 ARG A 16 -6.092 17.059 4.834 1.00 61.51 N ATOM 211 NH2 ARG A 16 -5.073 18.273 6.493 1.00 21.35 N ATOM 0 H ARG A 16 -1.391 14.496 0.832 1.00 10.34 H new ATOM 0 HA ARG A 16 -2.680 13.302 3.009 1.00 34.05 H new ATOM 0 HB2 ARG A 16 -2.927 15.636 1.328 1.00 74.00 H new ATOM 0 HB3 ARG A 16 -4.516 14.925 1.533 1.00 74.00 H new ATOM 0 HG2 ARG A 16 -4.480 15.197 3.880 1.00 54.32 H new ATOM 0 HG3 ARG A 16 -2.737 15.367 3.933 1.00 54.32 H new ATOM 0 HD2 ARG A 16 -2.898 17.546 2.760 1.00 64.02 H new ATOM 0 HD3 ARG A 16 -4.639 17.373 2.655 1.00 64.02 H new ATOM 0 HE ARG A 16 -3.106 18.236 4.971 1.00 74.43 H new ATOM 0 HH11 ARG A 16 -6.059 16.610 3.919 1.00 61.51 H new ATOM 0 HH12 ARG A 16 -6.947 17.022 5.389 1.00 61.51 H new ATOM 0 HH21 ARG A 16 -4.254 18.760 6.856 1.00 21.35 H new ATOM 0 HH22 ARG A 16 -5.929 18.234 7.046 1.00 21.35 H new ATOM 225 N GLU A 17 -4.312 12.839 0.160 1.00 34.32 N ATOM 226 CA GLU A 17 -5.249 11.952 -0.518 1.00 63.41 C ATOM 227 C GLU A 17 -4.741 10.513 -0.511 1.00 41.20 C ATOM 228 O GLU A 17 -5.491 9.580 -0.225 1.00 35.14 O ATOM 229 CB GLU A 17 -5.475 12.418 -1.958 1.00 63.13 C ATOM 230 CG GLU A 17 -6.829 12.017 -2.523 1.00 12.11 C ATOM 231 CD GLU A 17 -6.804 11.842 -4.029 1.00 30.11 C ATOM 232 OE1 GLU A 17 -7.467 12.636 -4.728 1.00 31.04 O ATOM 233 OE2 GLU A 17 -6.122 10.912 -4.507 1.00 51.42 O ATOM 0 H GLU A 17 -4.035 13.656 -0.384 1.00 34.32 H new ATOM 0 HA GLU A 17 -6.196 11.986 0.021 1.00 63.41 H new ATOM 0 HB2 GLU A 17 -5.381 13.503 -1.999 1.00 63.13 H new ATOM 0 HB3 GLU A 17 -4.690 12.006 -2.592 1.00 63.13 H new ATOM 0 HG2 GLU A 17 -7.151 11.085 -2.058 1.00 12.11 H new ATOM 0 HG3 GLU A 17 -7.567 12.775 -2.261 1.00 12.11 H new ATOM 241 N ALA A 18 -3.461 10.343 -0.829 1.00 65.03 N ATOM 242 CA ALA A 18 -2.852 9.020 -0.858 1.00 15.23 C ATOM 243 C ALA A 18 -2.814 8.402 0.536 1.00 32.24 C ATOM 244 O ALA A 18 -2.823 7.181 0.685 1.00 60.12 O ATOM 245 CB ALA A 18 -1.449 9.098 -1.442 1.00 2.41 C ATOM 0 H ALA A 18 -2.827 11.105 -1.070 1.00 65.03 H new ATOM 0 HA ALA A 18 -3.463 8.379 -1.494 1.00 15.23 H new ATOM 0 HB1 ALA A 18 -1.006 8.102 -1.458 1.00 2.41 H new ATOM 0 HB2 ALA A 18 -1.499 9.489 -2.458 1.00 2.41 H new ATOM 0 HB3 ALA A 18 -0.836 9.759 -0.829 1.00 2.41 H new ATOM 251 N TYR A 19 -2.769 9.254 1.554 1.00 2.34 N ATOM 252 CA TYR A 19 -2.725 8.792 2.936 1.00 40.11 C ATOM 253 C TYR A 19 -4.097 8.301 3.390 1.00 41.12 C ATOM 254 O TYR A 19 -4.213 7.273 4.057 1.00 60.15 O ATOM 255 CB TYR A 19 -2.244 9.915 3.856 1.00 11.14 C ATOM 256 CG TYR A 19 -2.325 9.569 5.326 1.00 11.41 C ATOM 257 CD1 TYR A 19 -1.745 8.407 5.820 1.00 51.40 C ATOM 258 CD2 TYR A 19 -2.981 10.405 6.222 1.00 21.12 C ATOM 259 CE1 TYR A 19 -1.818 8.087 7.162 1.00 33.24 C ATOM 260 CE2 TYR A 19 -3.056 10.094 7.565 1.00 44.20 C ATOM 261 CZ TYR A 19 -2.474 8.934 8.031 1.00 20.21 C ATOM 262 OH TYR A 19 -2.548 8.619 9.369 1.00 4.50 O ATOM 0 H TYR A 19 -2.762 10.268 1.448 1.00 2.34 H new ATOM 0 HA TYR A 19 -2.024 7.959 2.992 1.00 40.11 H new ATOM 0 HB2 TYR A 19 -1.212 10.162 3.606 1.00 11.14 H new ATOM 0 HB3 TYR A 19 -2.840 10.808 3.668 1.00 11.14 H new ATOM 0 HD1 TYR A 19 -1.228 7.743 5.143 1.00 51.40 H new ATOM 0 HD2 TYR A 19 -3.440 11.314 5.861 1.00 21.12 H new ATOM 0 HE1 TYR A 19 -1.364 7.178 7.529 1.00 33.24 H new ATOM 0 HE2 TYR A 19 -3.568 10.756 8.247 1.00 44.20 H new ATOM 0 HH TYR A 19 -3.043 9.320 9.843 1.00 4.50 H new ATOM 272 N LYS A 20 -5.135 9.046 3.024 1.00 12.23 N ATOM 273 CA LYS A 20 -6.501 8.688 3.389 1.00 32.23 C ATOM 274 C LYS A 20 -6.984 7.488 2.581 1.00 10.44 C ATOM 275 O LYS A 20 -7.157 6.394 3.118 1.00 21.20 O ATOM 276 CB LYS A 20 -7.438 9.877 3.166 1.00 52.32 C ATOM 277 CG LYS A 20 -8.711 9.811 3.993 1.00 11.21 C ATOM 278 CD LYS A 20 -9.739 10.822 3.514 1.00 40.54 C ATOM 279 CE LYS A 20 -10.617 10.247 2.415 1.00 64.52 C ATOM 280 NZ LYS A 20 -12.030 10.087 2.860 1.00 23.41 N ATOM 0 H LYS A 20 -5.056 9.902 2.475 1.00 12.23 H new ATOM 0 HA LYS A 20 -6.510 8.419 4.445 1.00 32.23 H new ATOM 0 HB2 LYS A 20 -6.906 10.798 3.405 1.00 52.32 H new ATOM 0 HB3 LYS A 20 -7.703 9.927 2.110 1.00 52.32 H new ATOM 0 HG2 LYS A 20 -9.132 8.807 3.935 1.00 11.21 H new ATOM 0 HG3 LYS A 20 -8.476 9.998 5.041 1.00 11.21 H new ATOM 0 HD2 LYS A 20 -10.362 11.134 4.352 1.00 40.54 H new ATOM 0 HD3 LYS A 20 -9.230 11.713 3.146 1.00 40.54 H new ATOM 0 HE2 LYS A 20 -10.583 10.901 1.543 1.00 64.52 H new ATOM 0 HE3 LYS A 20 -10.223 9.280 2.104 1.00 64.52 H new ATOM 0 HZ1 LYS A 20 -12.596 9.692 2.082 1.00 23.41 H new ATOM 0 HZ2 LYS A 20 -12.066 9.443 3.676 1.00 23.41 H new ATOM 0 HZ3 LYS A 20 -12.415 11.014 3.133 1.00 23.41 H new ATOM 294 N LYS A 21 -7.200 7.701 1.287 1.00 54.23 N ATOM 295 CA LYS A 21 -7.661 6.636 0.403 1.00 3.11 C ATOM 296 C LYS A 21 -6.962 5.320 0.726 1.00 12.52 C ATOM 297 O LYS A 21 -7.588 4.261 0.737 1.00 61.43 O ATOM 298 CB LYS A 21 -7.409 7.014 -1.058 1.00 23.44 C ATOM 299 CG LYS A 21 -7.906 8.402 -1.422 1.00 22.44 C ATOM 300 CD LYS A 21 -8.998 8.347 -2.476 1.00 53.03 C ATOM 301 CE LYS A 21 -10.075 9.388 -2.219 1.00 24.31 C ATOM 302 NZ LYS A 21 -11.433 8.882 -2.564 1.00 34.41 N ATOM 0 H LYS A 21 -7.063 8.601 0.827 1.00 54.23 H new ATOM 0 HA LYS A 21 -8.732 6.506 0.559 1.00 3.11 H new ATOM 0 HB2 LYS A 21 -6.340 6.956 -1.260 1.00 23.44 H new ATOM 0 HB3 LYS A 21 -7.896 6.282 -1.703 1.00 23.44 H new ATOM 0 HG2 LYS A 21 -8.286 8.899 -0.529 1.00 22.44 H new ATOM 0 HG3 LYS A 21 -7.074 9.002 -1.791 1.00 22.44 H new ATOM 0 HD2 LYS A 21 -8.562 8.509 -3.462 1.00 53.03 H new ATOM 0 HD3 LYS A 21 -9.446 7.353 -2.485 1.00 53.03 H new ATOM 0 HE2 LYS A 21 -10.053 9.681 -1.169 1.00 24.31 H new ATOM 0 HE3 LYS A 21 -9.862 10.283 -2.804 1.00 24.31 H new ATOM 0 HZ1 LYS A 21 -12.138 9.623 -2.374 1.00 34.41 H new ATOM 0 HZ2 LYS A 21 -11.463 8.626 -3.572 1.00 34.41 H new ATOM 0 HZ3 LYS A 21 -11.648 8.043 -1.988 1.00 34.41 H new ATOM 316 N ALA A 22 -5.662 5.395 0.992 1.00 71.32 N ATOM 317 CA ALA A 22 -4.879 4.210 1.319 1.00 72.14 C ATOM 318 C ALA A 22 -5.379 3.559 2.606 1.00 21.12 C ATOM 319 O ALA A 22 -5.612 2.351 2.653 1.00 61.23 O ATOM 320 CB ALA A 22 -3.406 4.568 1.444 1.00 54.23 C ATOM 0 H ALA A 22 -5.129 6.265 0.987 1.00 71.32 H new ATOM 0 HA ALA A 22 -4.999 3.491 0.509 1.00 72.14 H new ATOM 0 HB1 ALA A 22 -2.834 3.673 1.688 1.00 54.23 H new ATOM 0 HB2 ALA A 22 -3.050 4.980 0.500 1.00 54.23 H new ATOM 0 HB3 ALA A 22 -3.277 5.308 2.234 1.00 54.23 H new ATOM 326 N PHE A 23 -5.539 4.368 3.648 1.00 45.13 N ATOM 327 CA PHE A 23 -6.009 3.873 4.935 1.00 52.24 C ATOM 328 C PHE A 23 -7.523 3.669 4.921 1.00 23.43 C ATOM 329 O PHE A 23 -8.089 3.071 5.837 1.00 10.30 O ATOM 330 CB PHE A 23 -5.625 4.844 6.052 1.00 54.34 C ATOM 331 CG PHE A 23 -4.565 4.311 6.973 1.00 60.13 C ATOM 332 CD1 PHE A 23 -3.237 4.277 6.577 1.00 63.53 C ATOM 333 CD2 PHE A 23 -4.896 3.844 8.234 1.00 42.45 C ATOM 334 CE1 PHE A 23 -2.261 3.785 7.422 1.00 1.24 C ATOM 335 CE2 PHE A 23 -3.924 3.350 9.084 1.00 1.23 C ATOM 336 CZ PHE A 23 -2.605 3.324 8.678 1.00 32.23 C ATOM 0 H PHE A 23 -5.350 5.370 3.625 1.00 45.13 H new ATOM 0 HA PHE A 23 -5.532 2.911 5.120 1.00 52.24 H new ATOM 0 HB2 PHE A 23 -5.274 5.775 5.608 1.00 54.34 H new ATOM 0 HB3 PHE A 23 -6.514 5.084 6.635 1.00 54.34 H new ATOM 0 HD1 PHE A 23 -2.962 4.639 5.597 1.00 63.53 H new ATOM 0 HD2 PHE A 23 -5.926 3.866 8.557 1.00 42.45 H new ATOM 0 HE1 PHE A 23 -1.230 3.761 7.101 1.00 1.24 H new ATOM 0 HE2 PHE A 23 -4.196 2.985 10.063 1.00 1.23 H new ATOM 0 HZ PHE A 23 -1.843 2.944 9.342 1.00 32.23 H new ATOM 346 N LEU A 24 -8.170 4.172 3.875 1.00 52.35 N ATOM 347 CA LEU A 24 -9.618 4.047 3.742 1.00 25.42 C ATOM 348 C LEU A 24 -10.006 2.632 3.322 1.00 12.14 C ATOM 349 O LEU A 24 -10.814 1.979 3.981 1.00 54.23 O ATOM 350 CB LEU A 24 -10.143 5.056 2.718 1.00 34.10 C ATOM 351 CG LEU A 24 -11.255 4.557 1.794 1.00 4.14 C ATOM 352 CD1 LEU A 24 -12.542 4.342 2.576 1.00 24.42 C ATOM 353 CD2 LEU A 24 -11.479 5.538 0.653 1.00 24.41 C ATOM 0 H LEU A 24 -7.716 4.669 3.108 1.00 52.35 H new ATOM 0 HA LEU A 24 -10.067 4.254 4.713 1.00 25.42 H new ATOM 0 HB2 LEU A 24 -10.509 5.931 3.255 1.00 34.10 H new ATOM 0 HB3 LEU A 24 -9.307 5.387 2.102 1.00 34.10 H new ATOM 0 HG LEU A 24 -10.948 3.601 1.370 1.00 4.14 H new ATOM 0 HD11 LEU A 24 -13.322 3.987 1.902 1.00 24.42 H new ATOM 0 HD12 LEU A 24 -12.373 3.602 3.358 1.00 24.42 H new ATOM 0 HD13 LEU A 24 -12.854 5.283 3.029 1.00 24.42 H new ATOM 0 HD21 LEU A 24 -12.273 5.167 0.005 1.00 24.41 H new ATOM 0 HD22 LEU A 24 -11.765 6.509 1.058 1.00 24.41 H new ATOM 0 HD23 LEU A 24 -10.560 5.642 0.077 1.00 24.41 H new ATOM 365 N PHE A 25 -9.421 2.164 2.224 1.00 70.00 N ATOM 366 CA PHE A 25 -9.705 0.827 1.718 1.00 24.43 C ATOM 367 C PHE A 25 -9.043 -0.237 2.590 1.00 11.41 C ATOM 368 O PHE A 25 -9.482 -1.385 2.627 1.00 53.14 O ATOM 369 CB PHE A 25 -9.219 0.692 0.272 1.00 72.43 C ATOM 370 CG PHE A 25 -9.897 1.635 -0.679 1.00 30.11 C ATOM 371 CD1 PHE A 25 -11.239 1.484 -0.987 1.00 73.43 C ATOM 372 CD2 PHE A 25 -9.192 2.674 -1.265 1.00 62.53 C ATOM 373 CE1 PHE A 25 -11.867 2.351 -1.862 1.00 33.13 C ATOM 374 CE2 PHE A 25 -9.814 3.545 -2.140 1.00 72.45 C ATOM 375 CZ PHE A 25 -11.152 3.382 -2.440 1.00 42.44 C ATOM 0 H PHE A 25 -8.748 2.691 1.668 1.00 70.00 H new ATOM 0 HA PHE A 25 -10.784 0.676 1.747 1.00 24.43 H new ATOM 0 HB2 PHE A 25 -8.144 0.868 0.241 1.00 72.43 H new ATOM 0 HB3 PHE A 25 -9.384 -0.332 -0.064 1.00 72.43 H new ATOM 0 HD1 PHE A 25 -11.802 0.679 -0.538 1.00 73.43 H new ATOM 0 HD2 PHE A 25 -8.145 2.805 -1.036 1.00 62.53 H new ATOM 0 HE1 PHE A 25 -12.914 2.222 -2.093 1.00 33.13 H new ATOM 0 HE2 PHE A 25 -9.254 4.352 -2.589 1.00 72.45 H new ATOM 0 HZ PHE A 25 -11.639 4.060 -3.126 1.00 42.44 H new ATOM 385 N VAL A 26 -7.985 0.156 3.291 1.00 24.50 N ATOM 386 CA VAL A 26 -7.262 -0.761 4.164 1.00 43.22 C ATOM 387 C VAL A 26 -8.162 -1.281 5.279 1.00 42.15 C ATOM 388 O VAL A 26 -8.435 -2.478 5.362 1.00 12.55 O ATOM 389 CB VAL A 26 -6.027 -0.085 4.788 1.00 34.11 C ATOM 390 CG1 VAL A 26 -5.560 -0.857 6.014 1.00 20.31 C ATOM 391 CG2 VAL A 26 -4.909 0.033 3.764 1.00 21.11 C ATOM 0 H VAL A 26 -7.609 1.104 3.272 1.00 24.50 H new ATOM 0 HA VAL A 26 -6.935 -1.597 3.545 1.00 43.22 H new ATOM 0 HB VAL A 26 -6.305 0.920 5.104 1.00 34.11 H new ATOM 0 HG11 VAL A 26 -4.687 -0.366 6.442 1.00 20.31 H new ATOM 0 HG12 VAL A 26 -6.360 -0.884 6.754 1.00 20.31 H new ATOM 0 HG13 VAL A 26 -5.298 -1.875 5.725 1.00 20.31 H new ATOM 0 HG21 VAL A 26 -4.045 0.513 4.223 1.00 21.11 H new ATOM 0 HG22 VAL A 26 -4.629 -0.961 3.415 1.00 21.11 H new ATOM 0 HG23 VAL A 26 -5.251 0.632 2.920 1.00 21.11 H new ATOM 401 N ASN A 27 -8.621 -0.373 6.134 1.00 72.45 N ATOM 402 CA ASN A 27 -9.491 -0.741 7.246 1.00 2.13 C ATOM 403 C ASN A 27 -10.528 -1.770 6.807 1.00 14.34 C ATOM 404 O ASN A 27 -11.028 -2.547 7.619 1.00 53.25 O ATOM 405 CB ASN A 27 -10.191 0.501 7.804 1.00 70.54 C ATOM 406 CG ASN A 27 -10.729 0.280 9.205 1.00 72.30 C ATOM 407 OD1 ASN A 27 -10.056 0.575 10.193 1.00 74.33 O ATOM 408 ND2 ASN A 27 -11.947 -0.241 9.296 1.00 31.51 N ATOM 0 H ASN A 27 -8.405 0.622 6.079 1.00 72.45 H new ATOM 0 HA ASN A 27 -8.874 -1.185 8.028 1.00 2.13 H new ATOM 0 HB2 ASN A 27 -9.490 1.336 7.814 1.00 70.54 H new ATOM 0 HB3 ASN A 27 -11.011 0.781 7.143 1.00 70.54 H new ATOM 0 HD21 ASN A 27 -12.361 -0.412 10.212 1.00 31.51 H new ATOM 0 HD22 ASN A 27 -12.468 -0.470 8.450 1.00 31.51 H new ATOM 415 N LYS A 28 -10.845 -1.770 5.518 1.00 63.12 N ATOM 416 CA LYS A 28 -11.822 -2.705 4.969 1.00 21.14 C ATOM 417 C LYS A 28 -11.230 -4.107 4.860 1.00 71.01 C ATOM 418 O LYS A 28 -11.788 -5.068 5.385 1.00 55.42 O ATOM 419 CB LYS A 28 -12.295 -2.230 3.593 1.00 31.52 C ATOM 420 CG LYS A 28 -12.608 -0.746 3.535 1.00 10.50 C ATOM 421 CD LYS A 28 -13.660 -0.439 2.482 1.00 72.31 C ATOM 422 CE LYS A 28 -13.745 1.053 2.197 1.00 13.32 C ATOM 423 NZ LYS A 28 -14.818 1.371 1.217 1.00 70.32 N ATOM 0 H LYS A 28 -10.440 -1.133 4.832 1.00 63.12 H new ATOM 0 HA LYS A 28 -12.675 -2.742 5.646 1.00 21.14 H new ATOM 0 HB2 LYS A 28 -11.526 -2.459 2.855 1.00 31.52 H new ATOM 0 HB3 LYS A 28 -13.186 -2.792 3.311 1.00 31.52 H new ATOM 0 HG2 LYS A 28 -12.959 -0.409 4.510 1.00 10.50 H new ATOM 0 HG3 LYS A 28 -11.697 -0.189 3.314 1.00 10.50 H new ATOM 0 HD2 LYS A 28 -13.422 -0.973 1.562 1.00 72.31 H new ATOM 0 HD3 LYS A 28 -14.631 -0.802 2.819 1.00 72.31 H new ATOM 0 HE2 LYS A 28 -13.932 1.590 3.127 1.00 13.32 H new ATOM 0 HE3 LYS A 28 -12.787 1.404 1.813 1.00 13.32 H new ATOM 0 HZ1 LYS A 28 -14.843 2.397 1.050 1.00 70.32 H new ATOM 0 HZ2 LYS A 28 -14.627 0.879 0.321 1.00 70.32 H new ATOM 0 HZ3 LYS A 28 -15.736 1.059 1.594 1.00 70.32 H new ATOM 437 N GLY A 29 -10.096 -4.214 4.175 1.00 12.10 N ATOM 438 CA GLY A 29 -9.447 -5.503 4.011 1.00 32.23 C ATOM 439 C GLY A 29 -9.288 -6.242 5.325 1.00 72.20 C ATOM 440 O GLY A 29 -9.554 -7.442 5.407 1.00 33.44 O ATOM 0 H GLY A 29 -9.615 -3.432 3.731 1.00 12.10 H new ATOM 0 HA2 GLY A 29 -10.029 -6.115 3.322 1.00 32.23 H new ATOM 0 HA3 GLY A 29 -8.466 -5.358 3.558 1.00 32.23 H new ATOM 444 N LEU A 30 -8.852 -5.527 6.355 1.00 52.22 N ATOM 445 CA LEU A 30 -8.655 -6.123 7.673 1.00 24.22 C ATOM 446 C LEU A 30 -9.964 -6.687 8.215 1.00 34.31 C ATOM 447 O LEU A 30 -10.025 -7.840 8.640 1.00 50.13 O ATOM 448 CB LEU A 30 -8.091 -5.085 8.645 1.00 74.04 C ATOM 449 CG LEU A 30 -6.605 -4.762 8.494 1.00 25.42 C ATOM 450 CD1 LEU A 30 -6.371 -3.884 7.274 1.00 32.12 C ATOM 451 CD2 LEU A 30 -6.076 -4.085 9.750 1.00 12.01 C ATOM 0 H LEU A 30 -8.628 -4.533 6.304 1.00 52.22 H new ATOM 0 HA LEU A 30 -7.942 -6.941 7.573 1.00 24.22 H new ATOM 0 HB2 LEU A 30 -8.657 -4.161 8.527 1.00 74.04 H new ATOM 0 HB3 LEU A 30 -8.264 -5.437 9.662 1.00 74.04 H new ATOM 0 HG LEU A 30 -6.062 -5.697 8.353 1.00 25.42 H new ATOM 0 HD11 LEU A 30 -5.307 -3.664 7.183 1.00 32.12 H new ATOM 0 HD12 LEU A 30 -6.712 -4.405 6.380 1.00 32.12 H new ATOM 0 HD13 LEU A 30 -6.926 -2.952 7.384 1.00 32.12 H new ATOM 0 HD21 LEU A 30 -5.016 -3.862 9.625 1.00 12.01 H new ATOM 0 HD22 LEU A 30 -6.624 -3.158 9.922 1.00 12.01 H new ATOM 0 HD23 LEU A 30 -6.209 -4.749 10.604 1.00 12.01 H new ATOM 463 N ASN A 31 -11.010 -5.867 8.197 1.00 12.21 N ATOM 464 CA ASN A 31 -12.318 -6.284 8.687 1.00 54.20 C ATOM 465 C ASN A 31 -12.800 -7.533 7.953 1.00 14.23 C ATOM 466 O ASN A 31 -12.867 -8.619 8.531 1.00 45.31 O ATOM 467 CB ASN A 31 -13.334 -5.154 8.514 1.00 44.24 C ATOM 468 CG ASN A 31 -14.495 -5.267 9.484 1.00 52.11 C ATOM 469 OD1 ASN A 31 -14.358 -4.969 10.671 1.00 22.45 O ATOM 470 ND2 ASN A 31 -15.646 -5.699 8.982 1.00 22.13 N ATOM 0 H ASN A 31 -10.977 -4.909 7.848 1.00 12.21 H new ATOM 0 HA ASN A 31 -12.224 -6.520 9.747 1.00 54.20 H new ATOM 0 HB2 ASN A 31 -12.835 -4.196 8.658 1.00 44.24 H new ATOM 0 HB3 ASN A 31 -13.715 -5.165 7.493 1.00 44.24 H new ATOM 0 HD21 ASN A 31 -16.462 -5.795 9.586 1.00 22.13 H new ATOM 0 HD22 ASN A 31 -15.714 -5.935 7.992 1.00 22.13 H new ATOM 477 N THR A 32 -13.133 -7.371 6.677 1.00 22.34 N ATOM 478 CA THR A 32 -13.608 -8.484 5.864 1.00 51.01 C ATOM 479 C THR A 32 -12.844 -9.764 6.184 1.00 2.35 C ATOM 480 O THR A 32 -13.436 -10.768 6.579 1.00 53.15 O ATOM 481 CB THR A 32 -13.473 -8.180 4.361 1.00 22.12 C ATOM 482 OG1 THR A 32 -12.617 -7.048 4.164 1.00 35.35 O ATOM 483 CG2 THR A 32 -14.833 -7.906 3.739 1.00 52.34 C ATOM 0 H THR A 32 -13.083 -6.480 6.184 1.00 22.34 H new ATOM 0 HA THR A 32 -14.662 -8.624 6.105 1.00 51.01 H new ATOM 0 HB THR A 32 -13.038 -9.053 3.875 1.00 22.12 H new ATOM 0 HG1 THR A 32 -13.011 -6.261 4.595 1.00 35.35 H new ATOM 0 HG21 THR A 32 -14.711 -7.694 2.677 1.00 52.34 H new ATOM 0 HG22 THR A 32 -15.473 -8.780 3.864 1.00 52.34 H new ATOM 0 HG23 THR A 32 -15.291 -7.048 4.230 1.00 52.34 H new ATOM 491 N ASP A 33 -11.528 -9.720 6.011 1.00 61.22 N ATOM 492 CA ASP A 33 -10.682 -10.877 6.283 1.00 62.34 C ATOM 493 C ASP A 33 -11.082 -11.545 7.595 1.00 71.42 C ATOM 494 O ASP A 33 -11.048 -12.770 7.712 1.00 22.31 O ATOM 495 CB ASP A 33 -9.212 -10.459 6.336 1.00 22.04 C ATOM 496 CG ASP A 33 -8.301 -11.598 6.747 1.00 31.23 C ATOM 497 OD1 ASP A 33 -8.062 -12.498 5.915 1.00 65.32 O ATOM 498 OD2 ASP A 33 -7.827 -11.591 7.902 1.00 4.25 O ATOM 0 H ASP A 33 -11.023 -8.896 5.684 1.00 61.22 H new ATOM 0 HA ASP A 33 -10.818 -11.595 5.474 1.00 62.34 H new ATOM 0 HB2 ASP A 33 -8.907 -10.089 5.357 1.00 22.04 H new ATOM 0 HB3 ASP A 33 -9.097 -9.634 7.039 1.00 22.04 H new ATOM 504 N GLU A 34 -11.458 -10.733 8.576 1.00 10.43 N ATOM 505 CA GLU A 34 -11.862 -11.247 9.880 1.00 10.31 C ATOM 506 C GLU A 34 -13.224 -11.931 9.797 1.00 73.52 C ATOM 507 O GLU A 34 -13.447 -12.973 10.415 1.00 22.33 O ATOM 508 CB GLU A 34 -11.911 -10.115 10.908 1.00 23.25 C ATOM 509 CG GLU A 34 -13.321 -9.711 11.303 1.00 33.12 C ATOM 510 CD GLU A 34 -13.342 -8.694 12.428 1.00 41.33 C ATOM 511 OE1 GLU A 34 -13.424 -7.484 12.130 1.00 41.24 O ATOM 512 OE2 GLU A 34 -13.277 -9.108 13.604 1.00 63.03 O ATOM 0 H GLU A 34 -11.492 -9.717 8.494 1.00 10.43 H new ATOM 0 HA GLU A 34 -11.122 -11.983 10.196 1.00 10.31 H new ATOM 0 HB2 GLU A 34 -11.367 -10.423 11.801 1.00 23.25 H new ATOM 0 HB3 GLU A 34 -11.393 -9.246 10.503 1.00 23.25 H new ATOM 0 HG2 GLU A 34 -13.833 -9.297 10.434 1.00 33.12 H new ATOM 0 HG3 GLU A 34 -13.877 -10.597 11.609 1.00 33.12 H new ATOM 520 N LEU A 35 -14.131 -11.339 9.029 1.00 3.22 N ATOM 521 CA LEU A 35 -15.471 -11.890 8.865 1.00 22.12 C ATOM 522 C LEU A 35 -15.424 -13.229 8.137 1.00 63.02 C ATOM 523 O LEU A 35 -16.247 -14.109 8.381 1.00 51.32 O ATOM 524 CB LEU A 35 -16.357 -10.909 8.094 1.00 22.14 C ATOM 525 CG LEU A 35 -17.119 -9.886 8.938 1.00 22.03 C ATOM 526 CD1 LEU A 35 -16.174 -9.171 9.891 1.00 34.22 C ATOM 527 CD2 LEU A 35 -17.835 -8.885 8.043 1.00 13.44 C ATOM 0 H LEU A 35 -13.963 -10.477 8.510 1.00 3.22 H new ATOM 0 HA LEU A 35 -15.894 -12.051 9.857 1.00 22.12 H new ATOM 0 HB2 LEU A 35 -15.733 -10.370 7.382 1.00 22.14 H new ATOM 0 HB3 LEU A 35 -17.080 -11.482 7.514 1.00 22.14 H new ATOM 0 HG LEU A 35 -17.867 -10.415 9.529 1.00 22.03 H new ATOM 0 HD11 LEU A 35 -16.734 -8.447 10.483 1.00 34.22 H new ATOM 0 HD12 LEU A 35 -15.707 -9.899 10.554 1.00 34.22 H new ATOM 0 HD13 LEU A 35 -15.403 -8.654 9.319 1.00 34.22 H new ATOM 0 HD21 LEU A 35 -18.372 -8.165 8.660 1.00 13.44 H new ATOM 0 HD22 LEU A 35 -17.105 -8.361 7.426 1.00 13.44 H new ATOM 0 HD23 LEU A 35 -18.542 -9.411 7.401 1.00 13.44 H new ATOM 539 N GLY A 36 -14.452 -13.377 7.243 1.00 40.02 N ATOM 540 CA GLY A 36 -14.314 -14.613 6.494 1.00 2.02 C ATOM 541 C GLY A 36 -14.543 -14.421 5.009 1.00 21.24 C ATOM 542 O GLY A 36 -14.934 -15.354 4.309 1.00 2.31 O ATOM 0 H GLY A 36 -13.757 -12.663 7.024 1.00 40.02 H new ATOM 0 HA2 GLY A 36 -13.316 -15.022 6.654 1.00 2.02 H new ATOM 0 HA3 GLY A 36 -15.024 -15.347 6.876 1.00 2.02 H new ATOM 546 N GLN A 37 -14.301 -13.206 4.527 1.00 2.24 N ATOM 547 CA GLN A 37 -14.486 -12.893 3.115 1.00 62.15 C ATOM 548 C GLN A 37 -13.145 -12.672 2.425 1.00 70.52 C ATOM 549 O GLN A 37 -12.820 -11.558 2.015 1.00 34.13 O ATOM 550 CB GLN A 37 -15.365 -11.651 2.955 1.00 42.33 C ATOM 551 CG GLN A 37 -16.293 -11.408 4.135 1.00 11.42 C ATOM 552 CD GLN A 37 -17.672 -10.947 3.707 1.00 52.21 C ATOM 553 OE1 GLN A 37 -17.829 -9.873 3.127 1.00 12.34 O ATOM 554 NE2 GLN A 37 -18.683 -11.760 3.992 1.00 1.23 N ATOM 0 H GLN A 37 -13.976 -12.422 5.094 1.00 2.24 H new ATOM 0 HA GLN A 37 -14.981 -13.743 2.644 1.00 62.15 H new ATOM 0 HB2 GLN A 37 -14.726 -10.778 2.820 1.00 42.33 H new ATOM 0 HB3 GLN A 37 -15.962 -11.752 2.049 1.00 42.33 H new ATOM 0 HG2 GLN A 37 -16.385 -12.326 4.715 1.00 11.42 H new ATOM 0 HG3 GLN A 37 -15.851 -10.659 4.792 1.00 11.42 H new ATOM 0 HE21 GLN A 37 -18.508 -12.642 4.474 1.00 1.23 H new ATOM 0 HE22 GLN A 37 -19.634 -11.503 3.728 1.00 1.23 H new ATOM 563 N LYS A 38 -12.365 -13.742 2.300 1.00 45.31 N ATOM 564 CA LYS A 38 -11.057 -13.666 1.660 1.00 64.42 C ATOM 565 C LYS A 38 -11.153 -12.967 0.308 1.00 50.24 C ATOM 566 O LYS A 38 -10.232 -12.263 -0.104 1.00 14.24 O ATOM 567 CB LYS A 38 -10.473 -15.069 1.481 1.00 60.25 C ATOM 568 CG LYS A 38 -9.913 -15.663 2.761 1.00 25.13 C ATOM 569 CD LYS A 38 -10.946 -15.661 3.875 1.00 1.24 C ATOM 570 CE LYS A 38 -10.398 -16.293 5.145 1.00 33.44 C ATOM 571 NZ LYS A 38 -10.937 -17.666 5.358 1.00 32.31 N ATOM 0 H LYS A 38 -12.617 -14.672 2.634 1.00 45.31 H new ATOM 0 HA LYS A 38 -10.398 -13.084 2.304 1.00 64.42 H new ATOM 0 HB2 LYS A 38 -11.249 -15.729 1.093 1.00 60.25 H new ATOM 0 HB3 LYS A 38 -9.682 -15.031 0.732 1.00 60.25 H new ATOM 0 HG2 LYS A 38 -9.580 -16.684 2.574 1.00 25.13 H new ATOM 0 HG3 LYS A 38 -9.037 -15.094 3.074 1.00 25.13 H new ATOM 0 HD2 LYS A 38 -11.257 -14.637 4.082 1.00 1.24 H new ATOM 0 HD3 LYS A 38 -11.833 -16.205 3.551 1.00 1.24 H new ATOM 0 HE2 LYS A 38 -9.310 -16.334 5.090 1.00 33.44 H new ATOM 0 HE3 LYS A 38 -10.651 -15.667 6.001 1.00 33.44 H new ATOM 0 HZ1 LYS A 38 -10.540 -18.063 6.233 1.00 32.31 H new ATOM 0 HZ2 LYS A 38 -11.973 -17.624 5.436 1.00 32.31 H new ATOM 0 HZ3 LYS A 38 -10.674 -18.271 4.554 1.00 32.31 H new ATOM 585 N GLU A 39 -12.275 -13.165 -0.378 1.00 71.24 N ATOM 586 CA GLU A 39 -12.491 -12.553 -1.684 1.00 34.45 C ATOM 587 C GLU A 39 -12.476 -11.032 -1.580 1.00 12.42 C ATOM 588 O GLU A 39 -11.606 -10.369 -2.144 1.00 5.24 O ATOM 589 CB GLU A 39 -13.820 -13.021 -2.278 1.00 21.32 C ATOM 590 CG GLU A 39 -14.245 -14.402 -1.806 1.00 21.25 C ATOM 591 CD GLU A 39 -15.037 -15.158 -2.856 1.00 72.12 C ATOM 592 OE1 GLU A 39 -16.246 -14.881 -3.000 1.00 12.11 O ATOM 593 OE2 GLU A 39 -14.448 -16.028 -3.531 1.00 72.43 O ATOM 0 H GLU A 39 -13.048 -13.744 -0.051 1.00 71.24 H new ATOM 0 HA GLU A 39 -11.679 -12.864 -2.341 1.00 34.45 H new ATOM 0 HB2 GLU A 39 -14.597 -12.302 -2.019 1.00 21.32 H new ATOM 0 HB3 GLU A 39 -13.741 -13.026 -3.365 1.00 21.32 H new ATOM 0 HG2 GLU A 39 -13.360 -14.979 -1.538 1.00 21.25 H new ATOM 0 HG3 GLU A 39 -14.847 -14.304 -0.903 1.00 21.25 H new ATOM 601 N GLU A 40 -13.446 -10.484 -0.854 1.00 10.21 N ATOM 602 CA GLU A 40 -13.544 -9.040 -0.676 1.00 4.23 C ATOM 603 C GLU A 40 -12.256 -8.474 -0.087 1.00 40.41 C ATOM 604 O GLU A 40 -11.734 -7.467 -0.561 1.00 23.04 O ATOM 605 CB GLU A 40 -14.728 -8.695 0.230 1.00 10.21 C ATOM 606 CG GLU A 40 -16.076 -8.799 -0.464 1.00 21.42 C ATOM 607 CD GLU A 40 -16.372 -10.203 -0.954 1.00 53.31 C ATOM 608 OE1 GLU A 40 -16.994 -10.337 -2.029 1.00 2.25 O ATOM 609 OE2 GLU A 40 -15.984 -11.168 -0.264 1.00 14.52 O ATOM 0 H GLU A 40 -14.174 -11.018 -0.380 1.00 10.21 H new ATOM 0 HA GLU A 40 -13.702 -8.589 -1.656 1.00 4.23 H new ATOM 0 HB2 GLU A 40 -14.721 -9.361 1.093 1.00 10.21 H new ATOM 0 HB3 GLU A 40 -14.601 -7.681 0.609 1.00 10.21 H new ATOM 0 HG2 GLU A 40 -16.860 -8.486 0.225 1.00 21.42 H new ATOM 0 HG3 GLU A 40 -16.100 -8.111 -1.309 1.00 21.42 H new ATOM 617 N ALA A 41 -11.750 -9.131 0.952 1.00 32.33 N ATOM 618 CA ALA A 41 -10.523 -8.696 1.608 1.00 64.45 C ATOM 619 C ALA A 41 -9.417 -8.444 0.588 1.00 2.13 C ATOM 620 O ALA A 41 -8.736 -7.420 0.636 1.00 31.04 O ATOM 621 CB ALA A 41 -10.075 -9.729 2.631 1.00 1.51 C ATOM 0 H ALA A 41 -12.171 -9.967 1.357 1.00 32.33 H new ATOM 0 HA ALA A 41 -10.728 -7.758 2.123 1.00 64.45 H new ATOM 0 HB1 ALA A 41 -9.158 -9.390 3.112 1.00 1.51 H new ATOM 0 HB2 ALA A 41 -10.853 -9.858 3.383 1.00 1.51 H new ATOM 0 HB3 ALA A 41 -9.892 -10.680 2.131 1.00 1.51 H new ATOM 627 N LYS A 42 -9.242 -9.386 -0.333 1.00 30.40 N ATOM 628 CA LYS A 42 -8.218 -9.267 -1.365 1.00 15.52 C ATOM 629 C LYS A 42 -8.412 -7.991 -2.178 1.00 73.22 C ATOM 630 O LYS A 42 -7.465 -7.238 -2.404 1.00 31.31 O ATOM 631 CB LYS A 42 -8.253 -10.486 -2.290 1.00 3.45 C ATOM 632 CG LYS A 42 -7.419 -11.652 -1.790 1.00 60.34 C ATOM 633 CD LYS A 42 -7.926 -12.975 -2.341 1.00 32.54 C ATOM 634 CE LYS A 42 -8.159 -12.901 -3.842 1.00 64.10 C ATOM 635 NZ LYS A 42 -9.608 -12.813 -4.174 1.00 61.31 N ATOM 0 H LYS A 42 -9.796 -10.241 -0.386 1.00 30.40 H new ATOM 0 HA LYS A 42 -7.246 -9.220 -0.875 1.00 15.52 H new ATOM 0 HB2 LYS A 42 -9.286 -10.813 -2.408 1.00 3.45 H new ATOM 0 HB3 LYS A 42 -7.897 -10.193 -3.278 1.00 3.45 H new ATOM 0 HG2 LYS A 42 -6.379 -11.509 -2.083 1.00 60.34 H new ATOM 0 HG3 LYS A 42 -7.443 -11.677 -0.701 1.00 60.34 H new ATOM 0 HD2 LYS A 42 -7.204 -13.762 -2.122 1.00 32.54 H new ATOM 0 HD3 LYS A 42 -8.855 -13.247 -1.840 1.00 32.54 H new ATOM 0 HE2 LYS A 42 -7.640 -12.033 -4.248 1.00 64.10 H new ATOM 0 HE3 LYS A 42 -7.730 -13.781 -4.320 1.00 64.10 H new ATOM 0 HZ1 LYS A 42 -9.754 -13.084 -5.167 1.00 61.31 H new ATOM 0 HZ2 LYS A 42 -10.145 -13.455 -3.557 1.00 61.31 H new ATOM 0 HZ3 LYS A 42 -9.939 -11.838 -4.030 1.00 61.31 H new ATOM 649 N ASN A 43 -9.644 -7.754 -2.615 1.00 34.00 N ATOM 650 CA ASN A 43 -9.962 -6.569 -3.403 1.00 74.01 C ATOM 651 C ASN A 43 -9.602 -5.297 -2.643 1.00 73.24 C ATOM 652 O ASN A 43 -8.750 -4.522 -3.075 1.00 24.21 O ATOM 653 CB ASN A 43 -11.448 -6.556 -3.769 1.00 14.30 C ATOM 654 CG ASN A 43 -11.974 -5.153 -4.000 1.00 54.32 C ATOM 655 OD1 ASN A 43 -11.336 -4.343 -4.672 1.00 43.44 O ATOM 656 ND2 ASN A 43 -13.144 -4.861 -3.441 1.00 32.55 N ATOM 0 H ASN A 43 -10.439 -8.367 -2.437 1.00 34.00 H new ATOM 0 HA ASN A 43 -9.371 -6.603 -4.318 1.00 74.01 H new ATOM 0 HB2 ASN A 43 -11.603 -7.152 -4.668 1.00 14.30 H new ATOM 0 HB3 ASN A 43 -12.020 -7.029 -2.971 1.00 14.30 H new ATOM 0 HD21 ASN A 43 -13.549 -3.933 -3.561 1.00 32.55 H new ATOM 0 HD22 ASN A 43 -13.637 -5.565 -2.892 1.00 32.55 H new ATOM 663 N TYR A 44 -10.257 -5.091 -1.505 1.00 23.52 N ATOM 664 CA TYR A 44 -10.008 -3.913 -0.683 1.00 23.32 C ATOM 665 C TYR A 44 -8.513 -3.616 -0.595 1.00 41.43 C ATOM 666 O TYR A 44 -8.092 -2.463 -0.683 1.00 22.05 O ATOM 667 CB TYR A 44 -10.584 -4.111 0.719 1.00 74.20 C ATOM 668 CG TYR A 44 -12.094 -4.064 0.766 1.00 32.33 C ATOM 669 CD1 TYR A 44 -12.788 -2.946 0.320 1.00 73.12 C ATOM 670 CD2 TYR A 44 -12.828 -5.137 1.257 1.00 34.11 C ATOM 671 CE1 TYR A 44 -14.168 -2.898 0.361 1.00 11.41 C ATOM 672 CE2 TYR A 44 -14.209 -5.098 1.301 1.00 13.24 C ATOM 673 CZ TYR A 44 -14.874 -3.976 0.852 1.00 32.52 C ATOM 674 OH TYR A 44 -16.248 -3.934 0.896 1.00 23.22 O ATOM 0 H TYR A 44 -10.964 -5.724 -1.131 1.00 23.52 H new ATOM 0 HA TYR A 44 -10.502 -3.063 -1.153 1.00 23.32 H new ATOM 0 HB2 TYR A 44 -10.247 -5.071 1.109 1.00 74.20 H new ATOM 0 HB3 TYR A 44 -10.184 -3.341 1.379 1.00 74.20 H new ATOM 0 HD1 TYR A 44 -12.239 -2.100 -0.065 1.00 73.12 H new ATOM 0 HD2 TYR A 44 -12.310 -6.017 1.610 1.00 34.11 H new ATOM 0 HE1 TYR A 44 -14.691 -2.021 0.010 1.00 11.41 H new ATOM 0 HE2 TYR A 44 -14.764 -5.941 1.685 1.00 13.24 H new ATOM 0 HH TYR A 44 -16.589 -4.774 1.268 1.00 23.22 H new ATOM 684 N TYR A 45 -7.719 -4.665 -0.419 1.00 72.14 N ATOM 685 CA TYR A 45 -6.272 -4.519 -0.317 1.00 71.02 C ATOM 686 C TYR A 45 -5.672 -4.077 -1.648 1.00 44.24 C ATOM 687 O TYR A 45 -4.995 -3.051 -1.727 1.00 62.44 O ATOM 688 CB TYR A 45 -5.635 -5.837 0.129 1.00 2.52 C ATOM 689 CG TYR A 45 -5.738 -6.085 1.617 1.00 34.41 C ATOM 690 CD1 TYR A 45 -5.292 -5.141 2.532 1.00 32.22 C ATOM 691 CD2 TYR A 45 -6.281 -7.268 2.107 1.00 61.11 C ATOM 692 CE1 TYR A 45 -5.382 -5.364 3.892 1.00 61.13 C ATOM 693 CE2 TYR A 45 -6.377 -7.499 3.465 1.00 34.04 C ATOM 694 CZ TYR A 45 -5.925 -6.545 4.355 1.00 64.45 C ATOM 695 OH TYR A 45 -6.019 -6.772 5.708 1.00 13.45 O ATOM 0 H TYR A 45 -8.052 -5.626 -0.344 1.00 72.14 H new ATOM 0 HA TYR A 45 -6.063 -3.751 0.428 1.00 71.02 H new ATOM 0 HB2 TYR A 45 -6.113 -6.660 -0.402 1.00 2.52 H new ATOM 0 HB3 TYR A 45 -4.584 -5.839 -0.160 1.00 2.52 H new ATOM 0 HD1 TYR A 45 -4.867 -4.215 2.174 1.00 32.22 H new ATOM 0 HD2 TYR A 45 -6.633 -8.018 1.414 1.00 61.11 H new ATOM 0 HE1 TYR A 45 -5.029 -4.618 4.589 1.00 61.13 H new ATOM 0 HE2 TYR A 45 -6.804 -8.422 3.829 1.00 34.04 H new ATOM 0 HH TYR A 45 -6.425 -7.650 5.865 1.00 13.45 H new ATOM 705 N LYS A 46 -5.928 -4.857 -2.692 1.00 44.13 N ATOM 706 CA LYS A 46 -5.418 -4.547 -4.023 1.00 11.21 C ATOM 707 C LYS A 46 -5.750 -3.110 -4.412 1.00 12.11 C ATOM 708 O LYS A 46 -5.121 -2.538 -5.301 1.00 34.31 O ATOM 709 CB LYS A 46 -6.004 -5.514 -5.054 1.00 14.25 C ATOM 710 CG LYS A 46 -5.119 -6.718 -5.332 1.00 41.15 C ATOM 711 CD LYS A 46 -5.903 -7.851 -5.972 1.00 1.40 C ATOM 712 CE LYS A 46 -5.035 -8.659 -6.925 1.00 42.33 C ATOM 713 NZ LYS A 46 -5.854 -9.423 -7.906 1.00 21.35 N ATOM 0 H LYS A 46 -6.486 -5.709 -2.643 1.00 44.13 H new ATOM 0 HA LYS A 46 -4.334 -4.658 -4.004 1.00 11.21 H new ATOM 0 HB2 LYS A 46 -6.976 -5.861 -4.703 1.00 14.25 H new ATOM 0 HB3 LYS A 46 -6.176 -4.977 -5.987 1.00 14.25 H new ATOM 0 HG2 LYS A 46 -4.300 -6.425 -5.989 1.00 41.15 H new ATOM 0 HG3 LYS A 46 -4.672 -7.065 -4.400 1.00 41.15 H new ATOM 0 HD2 LYS A 46 -6.299 -8.505 -5.195 1.00 1.40 H new ATOM 0 HD3 LYS A 46 -6.758 -7.444 -6.512 1.00 1.40 H new ATOM 0 HE2 LYS A 46 -4.360 -7.989 -7.458 1.00 42.33 H new ATOM 0 HE3 LYS A 46 -4.414 -9.349 -6.354 1.00 42.33 H new ATOM 0 HZ1 LYS A 46 -5.227 -9.961 -8.538 1.00 21.35 H new ATOM 0 HZ2 LYS A 46 -6.480 -10.080 -7.398 1.00 21.35 H new ATOM 0 HZ3 LYS A 46 -6.428 -8.763 -8.468 1.00 21.35 H new ATOM 727 N GLN A 47 -6.739 -2.533 -3.738 1.00 23.23 N ATOM 728 CA GLN A 47 -7.152 -1.162 -4.014 1.00 12.10 C ATOM 729 C GLN A 47 -6.411 -0.179 -3.116 1.00 12.31 C ATOM 730 O GLN A 47 -5.789 0.769 -3.594 1.00 33.22 O ATOM 731 CB GLN A 47 -8.662 -1.012 -3.819 1.00 52.25 C ATOM 732 CG GLN A 47 -9.485 -1.644 -4.930 1.00 32.22 C ATOM 733 CD GLN A 47 -10.696 -0.813 -5.303 1.00 31.24 C ATOM 734 OE1 GLN A 47 -10.576 0.369 -5.627 1.00 52.12 O ATOM 735 NE2 GLN A 47 -11.873 -1.428 -5.262 1.00 55.34 N ATOM 0 H GLN A 47 -7.269 -2.993 -2.998 1.00 23.23 H new ATOM 0 HA GLN A 47 -6.903 -0.937 -5.051 1.00 12.10 H new ATOM 0 HB2 GLN A 47 -8.944 -1.464 -2.868 1.00 52.25 H new ATOM 0 HB3 GLN A 47 -8.908 0.048 -3.754 1.00 52.25 H new ATOM 0 HG2 GLN A 47 -8.857 -1.779 -5.810 1.00 32.22 H new ATOM 0 HG3 GLN A 47 -9.812 -2.635 -4.616 1.00 32.22 H new ATOM 0 HE21 GLN A 47 -11.927 -2.409 -4.988 1.00 55.34 H new ATOM 0 HE22 GLN A 47 -12.723 -0.919 -5.505 1.00 55.34 H new ATOM 744 N GLY A 48 -6.483 -0.410 -1.807 1.00 21.51 N ATOM 745 CA GLY A 48 -5.815 0.464 -0.862 1.00 40.12 C ATOM 746 C GLY A 48 -4.304 0.391 -0.970 1.00 54.24 C ATOM 747 O GLY A 48 -3.594 1.236 -0.426 1.00 14.42 O ATOM 0 H GLY A 48 -6.992 -1.187 -1.386 1.00 21.51 H new ATOM 0 HA2 GLY A 48 -6.139 1.491 -1.031 1.00 40.12 H new ATOM 0 HA3 GLY A 48 -6.117 0.197 0.151 1.00 40.12 H new ATOM 751 N ILE A 49 -3.813 -0.625 -1.673 1.00 71.41 N ATOM 752 CA ILE A 49 -2.377 -0.806 -1.850 1.00 54.41 C ATOM 753 C ILE A 49 -1.831 0.138 -2.914 1.00 3.02 C ATOM 754 O ILE A 49 -0.768 0.735 -2.745 1.00 61.02 O ATOM 755 CB ILE A 49 -2.037 -2.256 -2.242 1.00 20.14 C ATOM 756 CG1 ILE A 49 -2.035 -3.155 -1.005 1.00 41.43 C ATOM 757 CG2 ILE A 49 -0.690 -2.312 -2.947 1.00 61.21 C ATOM 758 CD1 ILE A 49 -2.029 -4.633 -1.331 1.00 3.12 C ATOM 0 H ILE A 49 -4.388 -1.334 -2.128 1.00 71.41 H new ATOM 0 HA ILE A 49 -1.910 -0.578 -0.892 1.00 54.41 H new ATOM 0 HB ILE A 49 -2.800 -2.619 -2.930 1.00 20.14 H new ATOM 0 HG12 ILE A 49 -1.160 -2.922 -0.398 1.00 41.43 H new ATOM 0 HG13 ILE A 49 -2.913 -2.928 -0.400 1.00 41.43 H new ATOM 0 HG21 ILE A 49 -0.464 -3.343 -3.218 1.00 61.21 H new ATOM 0 HG22 ILE A 49 -0.725 -1.700 -3.848 1.00 61.21 H new ATOM 0 HG23 ILE A 49 0.085 -1.933 -2.281 1.00 61.21 H new ATOM 0 HD11 ILE A 49 -2.028 -5.210 -0.406 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -2.917 -4.881 -1.912 1.00 3.12 H new ATOM 0 HD13 ILE A 49 -1.138 -4.874 -1.910 1.00 3.12 H new ATOM 770 N GLY A 50 -2.566 0.271 -4.014 1.00 64.43 N ATOM 771 CA GLY A 50 -2.140 1.147 -5.091 1.00 61.43 C ATOM 772 C GLY A 50 -1.993 2.586 -4.643 1.00 13.34 C ATOM 773 O GLY A 50 -1.246 3.358 -5.246 1.00 43.30 O ATOM 0 H GLY A 50 -3.449 -0.212 -4.179 1.00 64.43 H new ATOM 0 HA2 GLY A 50 -1.188 0.794 -5.487 1.00 61.43 H new ATOM 0 HA3 GLY A 50 -2.863 1.095 -5.905 1.00 61.43 H new ATOM 777 N HIS A 51 -2.707 2.951 -3.583 1.00 51.50 N ATOM 778 CA HIS A 51 -2.653 4.310 -3.055 1.00 35.31 C ATOM 779 C HIS A 51 -1.444 4.490 -2.142 1.00 25.32 C ATOM 780 O HIS A 51 -0.814 5.550 -2.130 1.00 65.22 O ATOM 781 CB HIS A 51 -3.935 4.634 -2.289 1.00 41.44 C ATOM 782 CG HIS A 51 -5.072 5.049 -3.172 1.00 65.34 C ATOM 783 ND1 HIS A 51 -4.978 6.076 -4.087 1.00 71.12 N ATOM 784 CD2 HIS A 51 -6.332 4.567 -3.279 1.00 51.11 C ATOM 785 CE1 HIS A 51 -6.131 6.210 -4.717 1.00 32.30 C ATOM 786 NE2 HIS A 51 -6.970 5.305 -4.245 1.00 2.01 N ATOM 0 H HIS A 51 -3.330 2.325 -3.073 1.00 51.50 H new ATOM 0 HA HIS A 51 -2.558 4.996 -3.897 1.00 35.31 H new ATOM 0 HB2 HIS A 51 -4.235 3.759 -1.712 1.00 41.44 H new ATOM 0 HB3 HIS A 51 -3.730 5.432 -1.575 1.00 41.44 H new ATOM 0 HD2 HIS A 51 -6.757 3.753 -2.710 1.00 51.11 H new ATOM 0 HE1 HIS A 51 -6.351 6.935 -5.486 1.00 32.30 H new ATOM 0 HE2 HIS A 51 -7.935 5.176 -4.549 1.00 2.01 H new ATOM 795 N LEU A 52 -1.122 3.450 -1.382 1.00 14.25 N ATOM 796 CA LEU A 52 0.012 3.494 -0.465 1.00 44.41 C ATOM 797 C LEU A 52 1.285 3.918 -1.193 1.00 2.31 C ATOM 798 O LEU A 52 1.919 4.909 -0.831 1.00 2.43 O ATOM 799 CB LEU A 52 0.217 2.128 0.190 1.00 43.23 C ATOM 800 CG LEU A 52 -0.737 1.781 1.333 1.00 41.51 C ATOM 801 CD1 LEU A 52 -0.717 0.287 1.613 1.00 74.35 C ATOM 802 CD2 LEU A 52 -0.374 2.565 2.588 1.00 64.14 C ATOM 0 H LEU A 52 -1.630 2.565 -1.382 1.00 14.25 H new ATOM 0 HA LEU A 52 -0.206 4.231 0.308 1.00 44.41 H new ATOM 0 HB2 LEU A 52 0.124 1.361 -0.579 1.00 43.23 H new ATOM 0 HB3 LEU A 52 1.238 2.078 0.568 1.00 43.23 H new ATOM 0 HG LEU A 52 -1.747 2.059 1.033 1.00 41.51 H new ATOM 0 HD11 LEU A 52 -1.402 0.061 2.430 1.00 74.35 H new ATOM 0 HD12 LEU A 52 -1.026 -0.255 0.719 1.00 74.35 H new ATOM 0 HD13 LEU A 52 0.292 -0.018 1.891 1.00 74.35 H new ATOM 0 HD21 LEU A 52 -1.064 2.305 3.391 1.00 64.14 H new ATOM 0 HD22 LEU A 52 0.644 2.318 2.890 1.00 64.14 H new ATOM 0 HD23 LEU A 52 -0.442 3.633 2.382 1.00 64.14 H new ATOM 814 N LEU A 53 1.650 3.161 -2.222 1.00 34.11 N ATOM 815 CA LEU A 53 2.845 3.459 -3.003 1.00 32.14 C ATOM 816 C LEU A 53 2.817 4.894 -3.517 1.00 53.20 C ATOM 817 O LEU A 53 3.750 5.665 -3.288 1.00 42.42 O ATOM 818 CB LEU A 53 2.965 2.487 -4.177 1.00 21.52 C ATOM 819 CG LEU A 53 2.425 1.077 -3.940 1.00 71.23 C ATOM 820 CD1 LEU A 53 2.784 0.164 -5.102 1.00 64.12 C ATOM 821 CD2 LEU A 53 2.960 0.513 -2.632 1.00 53.01 C ATOM 0 H LEU A 53 1.136 2.337 -2.534 1.00 34.11 H new ATOM 0 HA LEU A 53 3.712 3.343 -2.353 1.00 32.14 H new ATOM 0 HB2 LEU A 53 2.442 2.915 -5.032 1.00 21.52 H new ATOM 0 HB3 LEU A 53 4.017 2.410 -4.453 1.00 21.52 H new ATOM 0 HG LEU A 53 1.339 1.133 -3.871 1.00 71.23 H new ATOM 0 HD11 LEU A 53 2.391 -0.835 -4.915 1.00 64.12 H new ATOM 0 HD12 LEU A 53 2.351 0.558 -6.021 1.00 64.12 H new ATOM 0 HD13 LEU A 53 3.868 0.114 -5.204 1.00 64.12 H new ATOM 0 HD21 LEU A 53 2.565 -0.491 -2.480 1.00 53.01 H new ATOM 0 HD22 LEU A 53 4.049 0.473 -2.671 1.00 53.01 H new ATOM 0 HD23 LEU A 53 2.650 1.153 -1.806 1.00 53.01 H new ATOM 833 N ARG A 54 1.740 5.248 -4.210 1.00 44.23 N ATOM 834 CA ARG A 54 1.588 6.592 -4.756 1.00 11.53 C ATOM 835 C ARG A 54 1.961 7.645 -3.716 1.00 70.31 C ATOM 836 O ARG A 54 2.282 8.783 -4.059 1.00 42.30 O ATOM 837 CB ARG A 54 0.151 6.814 -5.228 1.00 4.05 C ATOM 838 CG ARG A 54 -0.108 8.218 -5.752 1.00 54.32 C ATOM 839 CD ARG A 54 0.693 8.499 -7.013 1.00 0.13 C ATOM 840 NE ARG A 54 0.485 9.859 -7.502 1.00 22.13 N ATOM 841 CZ ARG A 54 1.196 10.404 -8.483 1.00 55.31 C ATOM 842 NH1 ARG A 54 2.155 9.708 -9.077 1.00 1.13 N ATOM 843 NH2 ARG A 54 0.947 11.647 -8.872 1.00 5.42 N ATOM 0 H ARG A 54 0.959 4.622 -4.407 1.00 44.23 H new ATOM 0 HA ARG A 54 2.262 6.690 -5.607 1.00 11.53 H new ATOM 0 HB2 ARG A 54 -0.080 6.094 -6.013 1.00 4.05 H new ATOM 0 HB3 ARG A 54 -0.529 6.613 -4.401 1.00 4.05 H new ATOM 0 HG2 ARG A 54 -1.171 8.339 -5.960 1.00 54.32 H new ATOM 0 HG3 ARG A 54 0.152 8.947 -4.985 1.00 54.32 H new ATOM 0 HD2 ARG A 54 1.753 8.345 -6.811 1.00 0.13 H new ATOM 0 HD3 ARG A 54 0.409 7.788 -7.789 1.00 0.13 H new ATOM 0 HE ARG A 54 -0.246 10.421 -7.067 1.00 22.13 H new ATOM 0 HH11 ARG A 54 2.349 8.751 -8.781 1.00 1.13 H new ATOM 0 HH12 ARG A 54 2.699 10.129 -9.830 1.00 1.13 H new ATOM 0 HH21 ARG A 54 0.209 12.185 -8.418 1.00 5.42 H new ATOM 0 HH22 ARG A 54 1.493 12.065 -9.625 1.00 5.42 H new ATOM 857 N GLY A 55 1.916 7.259 -2.445 1.00 74.35 N ATOM 858 CA GLY A 55 2.251 8.181 -1.376 1.00 53.15 C ATOM 859 C GLY A 55 3.689 8.039 -0.917 1.00 61.43 C ATOM 860 O GLY A 55 4.316 9.016 -0.513 1.00 12.35 O ATOM 0 H GLY A 55 1.653 6.323 -2.136 1.00 74.35 H new ATOM 0 HA2 GLY A 55 2.080 9.203 -1.715 1.00 53.15 H new ATOM 0 HA3 GLY A 55 1.584 8.010 -0.531 1.00 53.15 H new ATOM 864 N ILE A 56 4.210 6.818 -0.979 1.00 64.40 N ATOM 865 CA ILE A 56 5.582 6.552 -0.565 1.00 71.34 C ATOM 866 C ILE A 56 6.572 6.965 -1.648 1.00 24.42 C ATOM 867 O ILE A 56 7.784 6.959 -1.431 1.00 63.41 O ATOM 868 CB ILE A 56 5.792 5.062 -0.235 1.00 23.41 C ATOM 869 CG1 ILE A 56 4.657 4.551 0.656 1.00 21.35 C ATOM 870 CG2 ILE A 56 7.138 4.855 0.441 1.00 3.21 C ATOM 871 CD1 ILE A 56 4.387 3.071 0.497 1.00 74.02 C ATOM 0 H ILE A 56 3.703 5.998 -1.312 1.00 64.40 H new ATOM 0 HA ILE A 56 5.761 7.143 0.333 1.00 71.34 H new ATOM 0 HB ILE A 56 5.783 4.493 -1.165 1.00 23.41 H new ATOM 0 HG12 ILE A 56 4.902 4.758 1.698 1.00 21.35 H new ATOM 0 HG13 ILE A 56 3.747 5.105 0.426 1.00 21.35 H new ATOM 0 HG21 ILE A 56 7.272 3.797 0.668 1.00 3.21 H new ATOM 0 HG22 ILE A 56 7.934 5.187 -0.225 1.00 3.21 H new ATOM 0 HG23 ILE A 56 7.174 5.432 1.365 1.00 3.21 H new ATOM 0 HD11 ILE A 56 3.571 2.777 1.157 1.00 74.02 H new ATOM 0 HD12 ILE A 56 4.111 2.860 -0.536 1.00 74.02 H new ATOM 0 HD13 ILE A 56 5.284 2.508 0.755 1.00 74.02 H new ATOM 883 N SER A 57 6.048 7.326 -2.815 1.00 42.12 N ATOM 884 CA SER A 57 6.887 7.741 -3.934 1.00 42.33 C ATOM 885 C SER A 57 6.861 9.258 -4.099 1.00 71.52 C ATOM 886 O SER A 57 7.174 9.782 -5.169 1.00 73.21 O ATOM 887 CB SER A 57 6.419 7.067 -5.226 1.00 43.11 C ATOM 888 OG SER A 57 5.063 7.377 -5.501 1.00 24.24 O ATOM 0 H SER A 57 5.047 7.340 -3.010 1.00 42.12 H new ATOM 0 HA SER A 57 7.911 7.434 -3.723 1.00 42.33 H new ATOM 0 HB2 SER A 57 7.045 7.392 -6.057 1.00 43.11 H new ATOM 0 HB3 SER A 57 6.538 5.987 -5.140 1.00 43.11 H new ATOM 0 HG SER A 57 4.484 6.900 -4.870 1.00 24.24 H new ATOM 894 N ILE A 58 6.486 9.955 -3.033 1.00 42.31 N ATOM 895 CA ILE A 58 6.420 11.411 -3.059 1.00 32.24 C ATOM 896 C ILE A 58 7.776 12.028 -2.736 1.00 32.35 C ATOM 897 O ILE A 58 8.623 12.187 -3.615 1.00 43.43 O ATOM 898 CB ILE A 58 5.375 11.945 -2.060 1.00 24.31 C ATOM 899 CG1 ILE A 58 3.961 11.630 -2.552 1.00 74.31 C ATOM 900 CG2 ILE A 58 5.551 13.444 -1.861 1.00 32.45 C ATOM 901 CD1 ILE A 58 3.625 12.271 -3.880 1.00 13.32 C ATOM 0 H ILE A 58 6.223 9.536 -2.141 1.00 42.31 H new ATOM 0 HA ILE A 58 6.125 11.696 -4.069 1.00 32.24 H new ATOM 0 HB ILE A 58 5.524 11.451 -1.100 1.00 24.31 H new ATOM 0 HG12 ILE A 58 3.849 10.549 -2.641 1.00 74.31 H new ATOM 0 HG13 ILE A 58 3.242 11.965 -1.804 1.00 74.31 H new ATOM 0 HG21 ILE A 58 4.806 13.807 -1.153 1.00 32.45 H new ATOM 0 HG22 ILE A 58 6.549 13.645 -1.472 1.00 32.45 H new ATOM 0 HG23 ILE A 58 5.424 13.955 -2.815 1.00 32.45 H new ATOM 0 HD11 ILE A 58 2.608 12.004 -4.166 1.00 13.32 H new ATOM 0 HD12 ILE A 58 3.705 13.354 -3.792 1.00 13.32 H new ATOM 0 HD13 ILE A 58 4.320 11.917 -4.641 1.00 13.32 H new ATOM 1060 N TRP A 70 5.030 20.020 7.327 1.00 10.30 N ATOM 1061 CA TRP A 70 5.650 18.813 6.791 1.00 24.21 C ATOM 1062 C TRP A 70 5.799 17.750 7.873 1.00 24.24 C ATOM 1063 O TRP A 70 5.888 16.558 7.576 1.00 24.13 O ATOM 1064 CB TRP A 70 7.017 19.143 6.190 1.00 30.32 C ATOM 1065 CG TRP A 70 6.978 19.361 4.706 1.00 14.24 C ATOM 1066 CD1 TRP A 70 6.970 20.559 4.055 1.00 2.24 C ATOM 1067 CD2 TRP A 70 6.940 18.349 3.694 1.00 65.20 C ATOM 1068 NE1 TRP A 70 6.928 20.356 2.697 1.00 32.43 N ATOM 1069 CE2 TRP A 70 6.910 19.009 2.449 1.00 12.23 C ATOM 1070 CE3 TRP A 70 6.929 16.952 3.716 1.00 23.22 C ATOM 1071 CZ2 TRP A 70 6.869 18.319 1.241 1.00 71.22 C ATOM 1072 CZ3 TRP A 70 6.888 16.267 2.516 1.00 62.30 C ATOM 1073 CH2 TRP A 70 6.860 16.951 1.292 1.00 73.32 C ATOM 0 HA TRP A 70 5.002 18.418 6.009 1.00 24.21 H new ATOM 0 HB2 TRP A 70 7.411 20.038 6.671 1.00 30.32 H new ATOM 0 HB3 TRP A 70 7.709 18.331 6.413 1.00 30.32 H new ATOM 0 HD1 TRP A 70 6.993 21.526 4.536 1.00 2.24 H new ATOM 0 HE1 TRP A 70 6.913 21.089 1.988 1.00 32.43 H new ATOM 0 HE3 TRP A 70 6.952 16.417 4.654 1.00 23.22 H new ATOM 0 HZ2 TRP A 70 6.845 18.844 0.297 1.00 71.22 H new ATOM 0 HZ3 TRP A 70 6.877 15.187 2.521 1.00 62.30 H new ATOM 0 HH2 TRP A 70 6.831 16.387 0.371 1.00 73.32 H new ATOM 1084 N GLU A 71 5.825 18.188 9.127 1.00 15.35 N ATOM 1085 CA GLU A 71 5.965 17.271 10.253 1.00 51.51 C ATOM 1086 C GLU A 71 4.855 16.225 10.243 1.00 30.42 C ATOM 1087 O GLU A 71 5.113 15.031 10.092 1.00 35.41 O ATOM 1088 CB GLU A 71 5.941 18.043 11.575 1.00 23.21 C ATOM 1089 CG GLU A 71 6.982 17.570 12.574 1.00 52.31 C ATOM 1090 CD GLU A 71 8.257 18.390 12.520 1.00 14.03 C ATOM 1091 OE1 GLU A 71 9.330 17.838 12.845 1.00 70.13 O ATOM 1092 OE2 GLU A 71 8.183 19.581 12.154 1.00 72.41 O ATOM 0 H GLU A 71 5.751 19.171 9.389 1.00 15.35 H new ATOM 0 HA GLU A 71 6.923 16.761 10.156 1.00 51.51 H new ATOM 0 HB2 GLU A 71 6.100 19.102 11.371 1.00 23.21 H new ATOM 0 HB3 GLU A 71 4.951 17.950 12.023 1.00 23.21 H new ATOM 0 HG2 GLU A 71 6.564 17.620 13.580 1.00 52.31 H new ATOM 0 HG3 GLU A 71 7.219 16.524 12.379 1.00 52.31 H new ATOM 1100 N SER A 72 3.617 16.682 10.404 1.00 72.24 N ATOM 1101 CA SER A 72 2.466 15.786 10.418 1.00 32.14 C ATOM 1102 C SER A 72 2.367 15.011 9.109 1.00 53.02 C ATOM 1103 O SER A 72 1.911 13.868 9.084 1.00 52.12 O ATOM 1104 CB SER A 72 1.180 16.578 10.655 1.00 73.04 C ATOM 1105 OG SER A 72 1.246 17.309 11.867 1.00 53.31 O ATOM 0 H SER A 72 3.385 17.668 10.527 1.00 72.24 H new ATOM 0 HA SER A 72 2.600 15.074 11.232 1.00 32.14 H new ATOM 0 HB2 SER A 72 1.012 17.262 9.823 1.00 73.04 H new ATOM 0 HB3 SER A 72 0.330 15.896 10.684 1.00 73.04 H new ATOM 0 HG SER A 72 0.412 17.808 11.994 1.00 53.31 H new ATOM 1111 N ALA A 73 2.796 15.641 8.020 1.00 54.51 N ATOM 1112 CA ALA A 73 2.757 15.010 6.707 1.00 4.15 C ATOM 1113 C ALA A 73 3.682 13.800 6.651 1.00 22.24 C ATOM 1114 O ALA A 73 3.326 12.759 6.100 1.00 51.25 O ATOM 1115 CB ALA A 73 3.133 16.015 5.627 1.00 10.44 C ATOM 0 H ALA A 73 3.175 16.588 8.022 1.00 54.51 H new ATOM 0 HA ALA A 73 1.739 14.664 6.528 1.00 4.15 H new ATOM 0 HB1 ALA A 73 3.100 15.530 4.651 1.00 10.44 H new ATOM 0 HB2 ALA A 73 2.429 16.847 5.643 1.00 10.44 H new ATOM 0 HB3 ALA A 73 4.140 16.389 5.812 1.00 10.44 H new ATOM 1121 N ARG A 74 4.874 13.945 7.222 1.00 33.12 N ATOM 1122 CA ARG A 74 5.851 12.864 7.237 1.00 34.40 C ATOM 1123 C ARG A 74 5.395 11.730 8.150 1.00 22.34 C ATOM 1124 O ARG A 74 5.749 10.570 7.939 1.00 22.23 O ATOM 1125 CB ARG A 74 7.215 13.385 7.694 1.00 21.21 C ATOM 1126 CG ARG A 74 8.360 12.977 6.783 1.00 34.43 C ATOM 1127 CD ARG A 74 9.650 12.779 7.565 1.00 64.02 C ATOM 1128 NE ARG A 74 9.636 11.543 8.342 1.00 15.03 N ATOM 1129 CZ ARG A 74 10.735 10.911 8.737 1.00 63.55 C ATOM 1130 NH1 ARG A 74 11.929 11.395 8.427 1.00 11.34 N ATOM 1131 NH2 ARG A 74 10.642 9.789 9.441 1.00 42.44 N ATOM 0 H ARG A 74 5.186 14.801 7.680 1.00 33.12 H new ATOM 0 HA ARG A 74 5.940 12.476 6.222 1.00 34.40 H new ATOM 0 HB2 ARG A 74 7.178 14.473 7.752 1.00 21.21 H new ATOM 0 HB3 ARG A 74 7.415 13.019 8.701 1.00 21.21 H new ATOM 0 HG2 ARG A 74 8.102 12.054 6.264 1.00 34.43 H new ATOM 0 HG3 ARG A 74 8.509 13.741 6.020 1.00 34.43 H new ATOM 0 HD2 ARG A 74 10.493 12.763 6.875 1.00 64.02 H new ATOM 0 HD3 ARG A 74 9.802 13.626 8.234 1.00 64.02 H new ATOM 0 HE ARG A 74 8.733 11.143 8.595 1.00 15.03 H new ATOM 0 HH11 ARG A 74 12.005 12.255 7.884 1.00 11.34 H new ATOM 0 HH12 ARG A 74 12.772 10.908 8.732 1.00 11.34 H new ATOM 0 HH21 ARG A 74 9.725 9.411 9.679 1.00 42.44 H new ATOM 0 HH22 ARG A 74 11.487 9.305 9.743 1.00 42.44 H new ATOM 1145 N GLN A 75 4.610 12.075 9.165 1.00 53.42 N ATOM 1146 CA GLN A 75 4.108 11.085 10.112 1.00 33.44 C ATOM 1147 C GLN A 75 3.123 10.137 9.436 1.00 4.32 C ATOM 1148 O GLN A 75 2.962 8.991 9.855 1.00 15.43 O ATOM 1149 CB GLN A 75 3.435 11.779 11.297 1.00 23.02 C ATOM 1150 CG GLN A 75 1.924 11.608 11.325 1.00 34.43 C ATOM 1151 CD GLN A 75 1.499 10.261 11.873 1.00 61.42 C ATOM 1152 OE1 GLN A 75 0.867 9.465 11.176 1.00 13.10 O ATOM 1153 NE2 GLN A 75 1.845 9.995 13.127 1.00 24.21 N ATOM 0 H GLN A 75 4.308 13.031 9.353 1.00 53.42 H new ATOM 0 HA GLN A 75 4.955 10.502 10.474 1.00 33.44 H new ATOM 0 HB2 GLN A 75 3.854 11.386 12.223 1.00 23.02 H new ATOM 0 HB3 GLN A 75 3.671 12.843 11.266 1.00 23.02 H new ATOM 0 HG2 GLN A 75 1.484 12.398 11.933 1.00 34.43 H new ATOM 0 HG3 GLN A 75 1.530 11.726 10.315 1.00 34.43 H new ATOM 0 HE21 GLN A 75 2.368 10.683 13.669 1.00 24.21 H new ATOM 0 HE22 GLN A 75 1.587 9.103 13.549 1.00 24.21 H new ATOM 1162 N MET A 76 2.466 10.622 8.388 1.00 70.10 N ATOM 1163 CA MET A 76 1.497 9.816 7.655 1.00 42.22 C ATOM 1164 C MET A 76 2.199 8.870 6.687 1.00 53.31 C ATOM 1165 O MET A 76 1.684 7.797 6.371 1.00 41.24 O ATOM 1166 CB MET A 76 0.527 10.719 6.889 1.00 33.12 C ATOM 1167 CG MET A 76 0.349 12.090 7.518 1.00 4.22 C ATOM 1168 SD MET A 76 -1.373 12.623 7.550 1.00 25.31 S ATOM 1169 CE MET A 76 -1.287 14.113 6.562 1.00 24.14 C ATOM 0 H MET A 76 2.587 11.568 8.027 1.00 70.10 H new ATOM 0 HA MET A 76 0.937 9.221 8.376 1.00 42.22 H new ATOM 0 HB2 MET A 76 0.887 10.841 5.867 1.00 33.12 H new ATOM 0 HB3 MET A 76 -0.444 10.227 6.829 1.00 33.12 H new ATOM 0 HG2 MET A 76 0.738 12.071 8.536 1.00 4.22 H new ATOM 0 HG3 MET A 76 0.940 12.819 6.964 1.00 4.22 H new ATOM 0 HE1 MET A 76 -2.279 14.559 6.490 1.00 24.14 H new ATOM 0 HE2 MET A 76 -0.604 14.821 7.030 1.00 24.14 H new ATOM 0 HE3 MET A 76 -0.926 13.867 5.563 1.00 24.14 H new ATOM 1179 N GLN A 77 3.376 9.273 6.221 1.00 75.30 N ATOM 1180 CA GLN A 77 4.148 8.458 5.289 1.00 22.41 C ATOM 1181 C GLN A 77 4.839 7.308 6.014 1.00 45.05 C ATOM 1182 O GLN A 77 4.837 6.173 5.538 1.00 64.14 O ATOM 1183 CB GLN A 77 5.187 9.319 4.565 1.00 54.31 C ATOM 1184 CG GLN A 77 4.866 9.555 3.099 1.00 34.15 C ATOM 1185 CD GLN A 77 5.666 10.696 2.504 1.00 62.24 C ATOM 1186 OE1 GLN A 77 5.779 11.768 3.099 1.00 33.11 O ATOM 1187 NE2 GLN A 77 6.227 10.473 1.321 1.00 44.21 N ATOM 0 H GLN A 77 3.816 10.158 6.473 1.00 75.30 H new ATOM 0 HA GLN A 77 3.459 8.039 4.556 1.00 22.41 H new ATOM 0 HB2 GLN A 77 5.265 10.281 5.071 1.00 54.31 H new ATOM 0 HB3 GLN A 77 6.162 8.838 4.642 1.00 54.31 H new ATOM 0 HG2 GLN A 77 5.066 8.643 2.536 1.00 34.15 H new ATOM 0 HG3 GLN A 77 3.802 9.768 2.993 1.00 34.15 H new ATOM 0 HE21 GLN A 77 6.108 9.570 0.862 1.00 44.21 H new ATOM 0 HE22 GLN A 77 6.777 11.205 0.871 1.00 44.21 H new ATOM 1196 N GLN A 78 5.428 7.609 7.165 1.00 14.24 N ATOM 1197 CA GLN A 78 6.123 6.600 7.954 1.00 14.43 C ATOM 1198 C GLN A 78 5.203 5.424 8.266 1.00 63.52 C ATOM 1199 O GLN A 78 5.625 4.267 8.237 1.00 4.23 O ATOM 1200 CB GLN A 78 6.648 7.210 9.256 1.00 64.11 C ATOM 1201 CG GLN A 78 7.117 6.177 10.267 1.00 54.52 C ATOM 1202 CD GLN A 78 8.053 6.761 11.306 1.00 20.30 C ATOM 1203 OE1 GLN A 78 9.106 7.307 10.974 1.00 33.34 O ATOM 1204 NE2 GLN A 78 7.674 6.651 12.574 1.00 73.34 N ATOM 0 H GLN A 78 5.438 8.544 7.573 1.00 14.24 H new ATOM 0 HA GLN A 78 6.965 6.234 7.367 1.00 14.43 H new ATOM 0 HB2 GLN A 78 7.475 7.881 9.025 1.00 64.11 H new ATOM 0 HB3 GLN A 78 5.862 7.816 9.706 1.00 64.11 H new ATOM 0 HG2 GLN A 78 6.251 5.744 10.767 1.00 54.52 H new ATOM 0 HG3 GLN A 78 7.622 5.365 9.744 1.00 54.52 H new ATOM 0 HE21 GLN A 78 6.793 6.191 12.805 1.00 73.34 H new ATOM 0 HE22 GLN A 78 8.263 7.027 13.317 1.00 73.34 H new ATOM 1213 N LYS A 79 3.946 5.726 8.564 1.00 63.12 N ATOM 1214 CA LYS A 79 2.964 4.695 8.881 1.00 62.15 C ATOM 1215 C LYS A 79 2.660 3.838 7.655 1.00 44.21 C ATOM 1216 O LYS A 79 2.808 2.618 7.688 1.00 22.11 O ATOM 1217 CB LYS A 79 1.674 5.331 9.404 1.00 11.13 C ATOM 1218 CG LYS A 79 0.911 4.448 10.376 1.00 44.01 C ATOM 1219 CD LYS A 79 0.411 5.240 11.573 1.00 2.25 C ATOM 1220 CE LYS A 79 -0.674 4.486 12.326 1.00 52.40 C ATOM 1221 NZ LYS A 79 -1.994 4.587 11.644 1.00 24.21 N ATOM 0 H LYS A 79 3.581 6.678 8.593 1.00 63.12 H new ATOM 0 HA LYS A 79 3.385 4.055 9.656 1.00 62.15 H new ATOM 0 HB2 LYS A 79 1.917 6.273 9.896 1.00 11.13 H new ATOM 0 HB3 LYS A 79 1.028 5.570 8.559 1.00 11.13 H new ATOM 0 HG2 LYS A 79 0.066 3.987 9.864 1.00 44.01 H new ATOM 0 HG3 LYS A 79 1.556 3.639 10.718 1.00 44.01 H new ATOM 0 HD2 LYS A 79 1.243 5.450 12.245 1.00 2.25 H new ATOM 0 HD3 LYS A 79 0.022 6.201 11.238 1.00 2.25 H new ATOM 0 HE2 LYS A 79 -0.391 3.437 12.417 1.00 52.40 H new ATOM 0 HE3 LYS A 79 -0.757 4.883 13.338 1.00 52.40 H new ATOM 0 HZ1 LYS A 79 -2.703 4.046 12.179 1.00 24.21 H new ATOM 0 HZ2 LYS A 79 -2.284 5.585 11.595 1.00 24.21 H new ATOM 0 HZ3 LYS A 79 -1.918 4.201 10.681 1.00 24.21 H new ATOM 1235 N MET A 80 2.235 4.488 6.577 1.00 25.34 N ATOM 1236 CA MET A 80 1.913 3.786 5.339 1.00 53.51 C ATOM 1237 C MET A 80 3.007 2.786 4.982 1.00 21.43 C ATOM 1238 O MET A 80 2.725 1.655 4.587 1.00 64.20 O ATOM 1239 CB MET A 80 1.723 4.784 4.195 1.00 41.02 C ATOM 1240 CG MET A 80 0.434 5.584 4.295 1.00 64.24 C ATOM 1241 SD MET A 80 -0.168 6.133 2.686 1.00 32.35 S ATOM 1242 CE MET A 80 1.072 7.353 2.259 1.00 21.40 C ATOM 0 H MET A 80 2.105 5.499 6.535 1.00 25.34 H new ATOM 0 HA MET A 80 0.982 3.240 5.492 1.00 53.51 H new ATOM 0 HB2 MET A 80 2.568 5.472 4.180 1.00 41.02 H new ATOM 0 HB3 MET A 80 1.734 4.245 3.248 1.00 41.02 H new ATOM 0 HG2 MET A 80 -0.331 4.975 4.776 1.00 64.24 H new ATOM 0 HG3 MET A 80 0.598 6.452 4.933 1.00 64.24 H new ATOM 0 HE1 MET A 80 0.632 8.106 1.605 1.00 21.40 H new ATOM 0 HE2 MET A 80 1.440 7.831 3.167 1.00 21.40 H new ATOM 0 HE3 MET A 80 1.900 6.865 1.745 1.00 21.40 H new ATOM 1252 N LYS A 81 4.259 3.211 5.120 1.00 54.33 N ATOM 1253 CA LYS A 81 5.396 2.353 4.812 1.00 72.31 C ATOM 1254 C LYS A 81 5.314 1.040 5.585 1.00 41.12 C ATOM 1255 O LYS A 81 5.656 -0.020 5.062 1.00 64.45 O ATOM 1256 CB LYS A 81 6.707 3.070 5.145 1.00 10.24 C ATOM 1257 CG LYS A 81 7.274 3.870 3.985 1.00 70.02 C ATOM 1258 CD LYS A 81 8.427 4.755 4.428 1.00 13.12 C ATOM 1259 CE LYS A 81 7.973 6.191 4.646 1.00 15.23 C ATOM 1260 NZ LYS A 81 8.942 6.957 5.479 1.00 43.24 N ATOM 0 H LYS A 81 4.511 4.145 5.443 1.00 54.33 H new ATOM 0 HA LYS A 81 5.370 2.129 3.746 1.00 72.31 H new ATOM 0 HB2 LYS A 81 6.541 3.738 5.990 1.00 10.24 H new ATOM 0 HB3 LYS A 81 7.444 2.333 5.462 1.00 10.24 H new ATOM 0 HG2 LYS A 81 7.616 3.189 3.205 1.00 70.02 H new ATOM 0 HG3 LYS A 81 6.488 4.486 3.548 1.00 70.02 H new ATOM 0 HD2 LYS A 81 8.855 4.363 5.351 1.00 13.12 H new ATOM 0 HD3 LYS A 81 9.216 4.731 3.676 1.00 13.12 H new ATOM 0 HE2 LYS A 81 7.853 6.685 3.682 1.00 15.23 H new ATOM 0 HE3 LYS A 81 6.996 6.194 5.129 1.00 15.23 H new ATOM 0 HZ1 LYS A 81 8.598 7.930 5.605 1.00 43.24 H new ATOM 0 HZ2 LYS A 81 9.038 6.500 6.408 1.00 43.24 H new ATOM 0 HZ3 LYS A 81 9.868 6.976 5.006 1.00 43.24 H new ATOM 1274 N GLU A 82 4.854 1.119 6.830 1.00 22.21 N ATOM 1275 CA GLU A 82 4.726 -0.064 7.672 1.00 3.31 C ATOM 1276 C GLU A 82 3.487 -0.869 7.293 1.00 75.21 C ATOM 1277 O GLU A 82 3.587 -2.022 6.872 1.00 21.30 O ATOM 1278 CB GLU A 82 4.654 0.339 9.147 1.00 5.21 C ATOM 1279 CG GLU A 82 6.004 0.696 9.747 1.00 24.34 C ATOM 1280 CD GLU A 82 6.482 -0.327 10.759 1.00 23.42 C ATOM 1281 OE1 GLU A 82 5.632 -0.886 11.483 1.00 72.12 O ATOM 1282 OE2 GLU A 82 7.706 -0.569 10.824 1.00 53.44 O ATOM 0 H GLU A 82 4.564 1.989 7.277 1.00 22.21 H new ATOM 0 HA GLU A 82 5.606 -0.688 7.515 1.00 3.31 H new ATOM 0 HB2 GLU A 82 3.983 1.192 9.250 1.00 5.21 H new ATOM 0 HB3 GLU A 82 4.217 -0.480 9.718 1.00 5.21 H new ATOM 0 HG2 GLU A 82 6.741 0.783 8.948 1.00 24.34 H new ATOM 0 HG3 GLU A 82 5.937 1.672 10.227 1.00 24.34 H new ATOM 1290 N THR A 83 2.318 -0.255 7.446 1.00 31.33 N ATOM 1291 CA THR A 83 1.060 -0.915 7.123 1.00 44.05 C ATOM 1292 C THR A 83 1.109 -1.540 5.733 1.00 41.01 C ATOM 1293 O THR A 83 0.524 -2.598 5.496 1.00 1.12 O ATOM 1294 CB THR A 83 -0.124 0.069 7.188 1.00 61.01 C ATOM 1295 OG1 THR A 83 -0.326 0.502 8.539 1.00 21.51 O ATOM 1296 CG2 THR A 83 -1.396 -0.578 6.663 1.00 63.34 C ATOM 0 H THR A 83 2.217 0.699 7.792 1.00 31.33 H new ATOM 0 HA THR A 83 0.914 -1.698 7.867 1.00 44.05 H new ATOM 0 HB THR A 83 0.112 0.929 6.561 1.00 61.01 H new ATOM 0 HG1 THR A 83 -0.942 1.264 8.550 1.00 21.51 H new ATOM 0 HG21 THR A 83 -2.217 0.136 6.719 1.00 63.34 H new ATOM 0 HG22 THR A 83 -1.249 -0.881 5.626 1.00 63.34 H new ATOM 0 HG23 THR A 83 -1.635 -1.454 7.267 1.00 63.34 H new ATOM 1304 N LEU A 84 1.810 -0.880 4.816 1.00 43.43 N ATOM 1305 CA LEU A 84 1.935 -1.372 3.449 1.00 71.22 C ATOM 1306 C LEU A 84 2.708 -2.687 3.412 1.00 11.05 C ATOM 1307 O LEU A 84 2.162 -3.729 3.051 1.00 45.55 O ATOM 1308 CB LEU A 84 2.635 -0.332 2.574 1.00 12.35 C ATOM 1309 CG LEU A 84 3.225 -0.845 1.260 1.00 73.44 C ATOM 1310 CD1 LEU A 84 4.679 -1.249 1.449 1.00 1.33 C ATOM 1311 CD2 LEU A 84 2.409 -2.017 0.732 1.00 51.30 C ATOM 0 H LEU A 84 2.300 -0.003 4.995 1.00 43.43 H new ATOM 0 HA LEU A 84 0.932 -1.550 3.060 1.00 71.22 H new ATOM 0 HB2 LEU A 84 1.921 0.459 2.344 1.00 12.35 H new ATOM 0 HB3 LEU A 84 3.437 0.122 3.156 1.00 12.35 H new ATOM 0 HG LEU A 84 3.186 -0.039 0.527 1.00 73.44 H new ATOM 0 HD11 LEU A 84 5.082 -1.611 0.503 1.00 1.33 H new ATOM 0 HD12 LEU A 84 5.256 -0.386 1.782 1.00 1.33 H new ATOM 0 HD13 LEU A 84 4.743 -2.039 2.197 1.00 1.33 H new ATOM 0 HD21 LEU A 84 2.843 -2.370 -0.204 1.00 51.30 H new ATOM 0 HD22 LEU A 84 2.417 -2.825 1.463 1.00 51.30 H new ATOM 0 HD23 LEU A 84 1.382 -1.696 0.558 1.00 51.30 H new ATOM 1323 N GLN A 85 3.980 -2.630 3.791 1.00 52.41 N ATOM 1324 CA GLN A 85 4.828 -3.816 3.803 1.00 51.42 C ATOM 1325 C GLN A 85 4.204 -4.922 4.649 1.00 20.31 C ATOM 1326 O GLN A 85 4.486 -6.102 4.449 1.00 54.13 O ATOM 1327 CB GLN A 85 6.219 -3.472 4.338 1.00 42.33 C ATOM 1328 CG GLN A 85 6.465 -3.964 5.754 1.00 72.12 C ATOM 1329 CD GLN A 85 7.801 -3.509 6.307 1.00 1.05 C ATOM 1330 OE1 GLN A 85 8.759 -3.310 5.560 1.00 73.40 O ATOM 1331 NE2 GLN A 85 7.872 -3.339 7.622 1.00 3.00 N ATOM 0 H GLN A 85 4.446 -1.775 4.094 1.00 52.41 H new ATOM 0 HA GLN A 85 4.921 -4.175 2.778 1.00 51.42 H new ATOM 0 HB2 GLN A 85 6.970 -3.904 3.677 1.00 42.33 H new ATOM 0 HB3 GLN A 85 6.353 -2.391 4.310 1.00 42.33 H new ATOM 0 HG2 GLN A 85 5.666 -3.605 6.403 1.00 72.12 H new ATOM 0 HG3 GLN A 85 6.422 -5.053 5.769 1.00 72.12 H new ATOM 0 HE21 GLN A 85 7.053 -3.515 8.204 1.00 3.00 H new ATOM 0 HE22 GLN A 85 8.745 -3.032 8.050 1.00 3.00 H new ATOM 1340 N ASN A 86 3.356 -4.531 5.593 1.00 4.31 N ATOM 1341 CA ASN A 86 2.694 -5.488 6.470 1.00 53.53 C ATOM 1342 C ASN A 86 1.447 -6.063 5.806 1.00 65.03 C ATOM 1343 O ASN A 86 0.931 -7.100 6.222 1.00 70.31 O ATOM 1344 CB ASN A 86 2.317 -4.822 7.796 1.00 43.14 C ATOM 1345 CG ASN A 86 3.371 -5.029 8.867 1.00 3.04 C ATOM 1346 OD1 ASN A 86 3.171 -5.792 9.811 1.00 52.23 O ATOM 1347 ND2 ASN A 86 4.501 -4.346 8.724 1.00 34.41 N ATOM 0 H ASN A 86 3.111 -3.557 5.770 1.00 4.31 H new ATOM 0 HA ASN A 86 3.390 -6.304 6.665 1.00 53.53 H new ATOM 0 HB2 ASN A 86 2.172 -3.754 7.635 1.00 43.14 H new ATOM 0 HB3 ASN A 86 1.365 -5.224 8.144 1.00 43.14 H new ATOM 0 HD21 ASN A 86 5.246 -4.443 9.413 1.00 34.41 H new ATOM 0 HD22 ASN A 86 4.623 -3.724 7.925 1.00 34.41 H new ATOM 1354 N VAL A 87 0.967 -5.381 4.770 1.00 41.05 N ATOM 1355 CA VAL A 87 -0.218 -5.825 4.045 1.00 11.22 C ATOM 1356 C VAL A 87 0.153 -6.778 2.916 1.00 51.11 C ATOM 1357 O VAL A 87 -0.532 -7.774 2.681 1.00 33.32 O ATOM 1358 CB VAL A 87 -0.996 -4.632 3.460 1.00 12.33 C ATOM 1359 CG1 VAL A 87 -1.927 -5.094 2.349 1.00 71.13 C ATOM 1360 CG2 VAL A 87 -1.774 -3.914 4.553 1.00 40.03 C ATOM 0 H VAL A 87 1.381 -4.519 4.414 1.00 41.05 H new ATOM 0 HA VAL A 87 -0.851 -6.347 4.763 1.00 11.22 H new ATOM 0 HB VAL A 87 -0.280 -3.929 3.034 1.00 12.33 H new ATOM 0 HG11 VAL A 87 -2.468 -4.237 1.948 1.00 71.13 H new ATOM 0 HG12 VAL A 87 -1.343 -5.559 1.555 1.00 71.13 H new ATOM 0 HG13 VAL A 87 -2.638 -5.818 2.747 1.00 71.13 H new ATOM 0 HG21 VAL A 87 -2.318 -3.074 4.121 1.00 40.03 H new ATOM 0 HG22 VAL A 87 -2.480 -4.606 5.011 1.00 40.03 H new ATOM 0 HG23 VAL A 87 -1.082 -3.547 5.311 1.00 40.03 H new ATOM 1370 N ARG A 88 1.242 -6.469 2.221 1.00 24.20 N ATOM 1371 CA ARG A 88 1.704 -7.299 1.114 1.00 23.04 C ATOM 1372 C ARG A 88 1.758 -8.768 1.522 1.00 44.22 C ATOM 1373 O ARG A 88 1.400 -9.653 0.745 1.00 20.42 O ATOM 1374 CB ARG A 88 3.085 -6.837 0.645 1.00 64.10 C ATOM 1375 CG ARG A 88 3.038 -5.709 -0.371 1.00 10.21 C ATOM 1376 CD ARG A 88 4.350 -5.586 -1.129 1.00 44.20 C ATOM 1377 NE ARG A 88 4.464 -6.580 -2.192 1.00 1.41 N ATOM 1378 CZ ARG A 88 3.738 -6.553 -3.304 1.00 63.23 C ATOM 1379 NH1 ARG A 88 2.849 -5.587 -3.498 1.00 14.53 N ATOM 1380 NH2 ARG A 88 3.898 -7.494 -4.226 1.00 20.24 N ATOM 0 H ARG A 88 1.822 -5.650 2.404 1.00 24.20 H new ATOM 0 HA ARG A 88 0.995 -7.194 0.293 1.00 23.04 H new ATOM 0 HB2 ARG A 88 3.663 -6.511 1.510 1.00 64.10 H new ATOM 0 HB3 ARG A 88 3.614 -7.685 0.209 1.00 64.10 H new ATOM 0 HG2 ARG A 88 2.225 -5.886 -1.075 1.00 10.21 H new ATOM 0 HG3 ARG A 88 2.821 -4.769 0.137 1.00 10.21 H new ATOM 0 HD2 ARG A 88 4.429 -4.587 -1.557 1.00 44.20 H new ATOM 0 HD3 ARG A 88 5.182 -5.701 -0.434 1.00 44.20 H new ATOM 0 HE ARG A 88 5.138 -7.337 -2.074 1.00 1.41 H new ATOM 0 HH11 ARG A 88 2.721 -4.862 -2.792 1.00 14.53 H new ATOM 0 HH12 ARG A 88 2.293 -5.570 -4.353 1.00 14.53 H new ATOM 0 HH21 ARG A 88 4.579 -8.239 -4.081 1.00 20.24 H new ATOM 0 HH22 ARG A 88 3.340 -7.472 -5.079 1.00 20.24 H new ATOM 1394 N THR A 89 2.208 -9.020 2.748 1.00 11.24 N ATOM 1395 CA THR A 89 2.311 -10.380 3.259 1.00 51.22 C ATOM 1396 C THR A 89 0.938 -11.037 3.355 1.00 22.31 C ATOM 1397 O THR A 89 0.807 -12.249 3.189 1.00 35.30 O ATOM 1398 CB THR A 89 2.979 -10.410 4.647 1.00 15.14 C ATOM 1399 OG1 THR A 89 4.018 -11.396 4.669 1.00 2.33 O ATOM 1400 CG2 THR A 89 1.959 -10.716 5.733 1.00 42.31 C ATOM 0 H THR A 89 2.507 -8.299 3.405 1.00 11.24 H new ATOM 0 HA THR A 89 2.929 -10.936 2.554 1.00 51.22 H new ATOM 0 HB THR A 89 3.407 -9.427 4.841 1.00 15.14 H new ATOM 0 HG1 THR A 89 4.439 -11.408 5.554 1.00 2.33 H new ATOM 0 HG21 THR A 89 2.455 -10.732 6.704 1.00 42.31 H new ATOM 0 HG22 THR A 89 1.186 -9.948 5.733 1.00 42.31 H new ATOM 0 HG23 THR A 89 1.505 -11.688 5.542 1.00 42.31 H new ATOM 1408 N ARG A 90 -0.082 -10.229 3.623 1.00 33.22 N ATOM 1409 CA ARG A 90 -1.445 -10.731 3.741 1.00 73.13 C ATOM 1410 C ARG A 90 -2.023 -11.060 2.368 1.00 54.23 C ATOM 1411 O ARG A 90 -2.597 -12.132 2.165 1.00 25.50 O ATOM 1412 CB ARG A 90 -2.331 -9.705 4.447 1.00 12.13 C ATOM 1413 CG ARG A 90 -1.726 -9.156 5.729 1.00 35.34 C ATOM 1414 CD ARG A 90 -1.253 -10.274 6.645 1.00 53.04 C ATOM 1415 NE ARG A 90 -2.371 -10.995 7.250 1.00 20.42 N ATOM 1416 CZ ARG A 90 -2.220 -11.969 8.141 1.00 43.33 C ATOM 1417 NH1 ARG A 90 -1.007 -12.337 8.528 1.00 1.13 N ATOM 1418 NH2 ARG A 90 -3.287 -12.577 8.645 1.00 20.14 N ATOM 0 H ARG A 90 0.010 -9.223 3.763 1.00 33.22 H new ATOM 0 HA ARG A 90 -1.418 -11.645 4.334 1.00 73.13 H new ATOM 0 HB2 ARG A 90 -2.528 -8.878 3.765 1.00 12.13 H new ATOM 0 HB3 ARG A 90 -3.292 -10.165 4.677 1.00 12.13 H new ATOM 0 HG2 ARG A 90 -0.887 -8.503 5.486 1.00 35.34 H new ATOM 0 HG3 ARG A 90 -2.465 -8.546 6.249 1.00 35.34 H new ATOM 0 HD2 ARG A 90 -0.636 -10.971 6.078 1.00 53.04 H new ATOM 0 HD3 ARG A 90 -0.623 -9.857 7.430 1.00 53.04 H new ATOM 0 HE ARG A 90 -3.318 -10.737 6.973 1.00 20.42 H new ATOM 0 HH11 ARG A 90 -0.185 -11.872 8.142 1.00 1.13 H new ATOM 0 HH12 ARG A 90 -0.895 -13.085 9.212 1.00 1.13 H new ATOM 0 HH21 ARG A 90 -4.222 -12.296 8.348 1.00 20.14 H new ATOM 0 HH22 ARG A 90 -3.172 -13.325 9.329 1.00 20.14 H new ATOM 1432 N LEU A 91 -1.872 -10.133 1.430 1.00 64.30 N ATOM 1433 CA LEU A 91 -2.380 -10.322 0.076 1.00 1.22 C ATOM 1434 C LEU A 91 -1.663 -11.476 -0.618 1.00 33.24 C ATOM 1435 O LEU A 91 -2.102 -11.953 -1.664 1.00 75.42 O ATOM 1436 CB LEU A 91 -2.209 -9.039 -0.739 1.00 53.41 C ATOM 1437 CG LEU A 91 -3.035 -8.944 -2.023 1.00 73.21 C ATOM 1438 CD1 LEU A 91 -4.511 -9.153 -1.725 1.00 51.33 C ATOM 1439 CD2 LEU A 91 -2.810 -7.602 -2.704 1.00 0.12 C ATOM 0 H LEU A 91 -1.401 -9.241 1.582 1.00 64.30 H new ATOM 0 HA LEU A 91 -3.441 -10.564 0.144 1.00 1.22 H new ATOM 0 HB2 LEU A 91 -2.464 -8.192 -0.103 1.00 53.41 H new ATOM 0 HB3 LEU A 91 -1.156 -8.936 -1.000 1.00 53.41 H new ATOM 0 HG LEU A 91 -2.708 -9.732 -2.702 1.00 73.21 H new ATOM 0 HD11 LEU A 91 -5.083 -9.082 -2.650 1.00 51.33 H new ATOM 0 HD12 LEU A 91 -4.657 -10.139 -1.283 1.00 51.33 H new ATOM 0 HD13 LEU A 91 -4.853 -8.388 -1.027 1.00 51.33 H new ATOM 0 HD21 LEU A 91 -3.405 -7.552 -3.616 1.00 0.12 H new ATOM 0 HD22 LEU A 91 -3.108 -6.798 -2.031 1.00 0.12 H new ATOM 0 HD23 LEU A 91 -1.755 -7.493 -2.954 1.00 0.12 H new ATOM 1451 N GLU A 92 -0.558 -11.921 -0.026 1.00 35.13 N ATOM 1452 CA GLU A 92 0.218 -13.020 -0.587 1.00 22.34 C ATOM 1453 C GLU A 92 -0.382 -14.367 -0.195 1.00 74.43 C ATOM 1454 O GLU A 92 -0.449 -15.290 -1.008 1.00 0.42 O ATOM 1455 CB GLU A 92 1.671 -12.941 -0.114 1.00 13.23 C ATOM 1456 CG GLU A 92 2.671 -12.753 -1.245 1.00 13.31 C ATOM 1457 CD GLU A 92 3.994 -13.441 -0.974 1.00 72.44 C ATOM 1458 OE1 GLU A 92 4.319 -14.404 -1.700 1.00 75.21 O ATOM 1459 OE2 GLU A 92 4.703 -13.019 -0.037 1.00 24.01 O ATOM 0 H GLU A 92 -0.181 -11.537 0.841 1.00 35.13 H new ATOM 0 HA GLU A 92 0.191 -12.932 -1.673 1.00 22.34 H new ATOM 0 HB2 GLU A 92 1.771 -12.114 0.589 1.00 13.23 H new ATOM 0 HB3 GLU A 92 1.917 -13.853 0.430 1.00 13.23 H new ATOM 0 HG2 GLU A 92 2.246 -13.143 -2.170 1.00 13.31 H new ATOM 0 HG3 GLU A 92 2.844 -11.688 -1.398 1.00 13.31 H new ATOM 1467 N ILE A 93 -0.819 -14.471 1.056 1.00 74.23 N ATOM 1468 CA ILE A 93 -1.414 -15.704 1.556 1.00 42.10 C ATOM 1469 C ILE A 93 -2.882 -15.808 1.154 1.00 11.01 C ATOM 1470 O ILE A 93 -3.374 -16.889 0.832 1.00 73.25 O ATOM 1471 CB ILE A 93 -1.305 -15.801 3.089 1.00 30.32 C ATOM 1472 CG1 ILE A 93 0.141 -15.572 3.534 1.00 3.10 C ATOM 1473 CG2 ILE A 93 -1.805 -17.155 3.572 1.00 60.50 C ATOM 1474 CD1 ILE A 93 0.266 -15.127 4.975 1.00 64.13 C ATOM 0 H ILE A 93 -0.772 -13.717 1.741 1.00 74.23 H new ATOM 0 HA ILE A 93 -0.857 -16.527 1.108 1.00 42.10 H new ATOM 0 HB ILE A 93 -1.930 -15.026 3.533 1.00 30.32 H new ATOM 0 HG12 ILE A 93 0.705 -16.494 3.397 1.00 3.10 H new ATOM 0 HG13 ILE A 93 0.597 -14.820 2.889 1.00 3.10 H new ATOM 0 HG21 ILE A 93 -1.721 -17.208 4.658 1.00 60.50 H new ATOM 0 HG22 ILE A 93 -2.848 -17.282 3.282 1.00 60.50 H new ATOM 0 HG23 ILE A 93 -1.204 -17.946 3.123 1.00 60.50 H new ATOM 0 HD11 ILE A 93 1.318 -14.984 5.222 1.00 64.13 H new ATOM 0 HD12 ILE A 93 -0.270 -14.188 5.114 1.00 64.13 H new ATOM 0 HD13 ILE A 93 -0.160 -15.888 5.629 1.00 64.13 H new ATOM 1486 N LEU A 94 -3.577 -14.675 1.174 1.00 35.52 N ATOM 1487 CA LEU A 94 -4.988 -14.638 0.811 1.00 24.11 C ATOM 1488 C LEU A 94 -5.187 -15.059 -0.643 1.00 43.21 C ATOM 1489 O LEU A 94 -6.116 -15.801 -0.961 1.00 72.22 O ATOM 1490 CB LEU A 94 -5.553 -13.233 1.027 1.00 1.53 C ATOM 1491 CG LEU A 94 -6.392 -13.035 2.290 1.00 42.31 C ATOM 1492 CD1 LEU A 94 -6.014 -11.735 2.985 1.00 72.14 C ATOM 1493 CD2 LEU A 94 -7.876 -13.048 1.952 1.00 53.40 C ATOM 0 H LEU A 94 -3.185 -13.771 1.438 1.00 35.52 H new ATOM 0 HA LEU A 94 -5.521 -15.341 1.451 1.00 24.11 H new ATOM 0 HB2 LEU A 94 -4.722 -12.529 1.053 1.00 1.53 H new ATOM 0 HB3 LEU A 94 -6.165 -12.972 0.164 1.00 1.53 H new ATOM 0 HG LEU A 94 -6.187 -13.861 2.972 1.00 42.31 H new ATOM 0 HD11 LEU A 94 -6.622 -11.612 3.881 1.00 72.14 H new ATOM 0 HD12 LEU A 94 -4.960 -11.764 3.262 1.00 72.14 H new ATOM 0 HD13 LEU A 94 -6.189 -10.897 2.310 1.00 72.14 H new ATOM 0 HD21 LEU A 94 -8.458 -12.906 2.863 1.00 53.40 H new ATOM 0 HD22 LEU A 94 -8.097 -12.243 1.251 1.00 53.40 H new ATOM 0 HD23 LEU A 94 -8.138 -14.005 1.500 1.00 53.40 H new