USER MOD reduce.3.24.130724 H: found=0, std=0, add=639, rem=0, adj=13 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 85 GLN : amide:sc= -0.449 X(o=-0.64,f=-0.2) USER MOD Set 1.2: A 86 ASN : amide:sc= -0.189 X(o=-0.64,f=-0.84) USER MOD Set 2.1: A 43 ASN : amide:sc= -1.29! C(o=-0.99!,f=-5!) USER MOD Set 2.2: A 47 GLN : amide:sc= 0.291 K(o=-0.99,f=-4.1!) USER MOD Single : A 13 LYS NZ :NH3+ -160:sc= -0.0193 (180deg=-0.239) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= -0.117 (180deg=-0.135) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0.318 X(o=0.32,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -160:sc= -0.0323 (180deg=-0.242) USER MOD Single : A 31 ASN : amide:sc= -0.588 K(o=-0.59,f=-0.039) USER MOD Single : A 32 THR OG1 : rot -75:sc= 0.58 USER MOD Single : A 37 GLN : amide:sc= -0.456 X(o=-0.46,f=-0.036) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 178:sc= 0.428 (180deg=0.42) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.278 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -0.93 X(o=-0.93,f=-1.2) USER MOD Single : A 57 SER OG : rot -57:sc= 0.00726 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 76 MET CE :methyl 162:sc= -0.191 (180deg=-0.857) USER MOD Single : A 77 GLN : amide:sc= -1.98 K(o=-2,f=-2.6!) USER MOD Single : A 78 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 MET CE :methyl 180:sc= -0.0133 (180deg=-0.0133) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 THR OG1 : rot 179:sc= 0.0208 USER MOD Single : A 89 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 96 N ALA A 10 1.704 21.821 -2.357 1.00 62.34 N ATOM 97 CA ALA A 10 1.188 21.030 -3.467 1.00 42.32 C ATOM 98 C ALA A 10 1.418 19.540 -3.233 1.00 55.43 C ATOM 99 O ALA A 10 0.529 18.723 -3.468 1.00 32.31 O ATOM 100 CB ALA A 10 1.835 21.466 -4.773 1.00 13.25 C ATOM 0 HA ALA A 10 0.113 21.200 -3.532 1.00 42.32 H new ATOM 0 HB1 ALA A 10 1.440 20.866 -5.593 1.00 13.25 H new ATOM 0 HB2 ALA A 10 1.615 22.518 -4.954 1.00 13.25 H new ATOM 0 HB3 ALA A 10 2.914 21.326 -4.709 1.00 13.25 H new ATOM 106 N GLU A 11 2.614 19.197 -2.769 1.00 20.24 N ATOM 107 CA GLU A 11 2.961 17.804 -2.506 1.00 12.43 C ATOM 108 C GLU A 11 2.189 17.272 -1.301 1.00 55.22 C ATOM 109 O GLU A 11 1.772 16.113 -1.280 1.00 21.32 O ATOM 110 CB GLU A 11 4.464 17.667 -2.263 1.00 71.30 C ATOM 111 CG GLU A 11 5.226 17.122 -3.459 1.00 61.22 C ATOM 112 CD GLU A 11 5.709 18.217 -4.391 1.00 71.11 C ATOM 113 OE1 GLU A 11 5.639 19.400 -4.000 1.00 43.12 O ATOM 114 OE2 GLU A 11 6.155 17.891 -5.511 1.00 72.44 O ATOM 0 H GLU A 11 3.360 19.863 -2.567 1.00 20.24 H new ATOM 0 HA GLU A 11 2.688 17.215 -3.382 1.00 12.43 H new ATOM 0 HB2 GLU A 11 4.871 18.643 -1.997 1.00 71.30 H new ATOM 0 HB3 GLU A 11 4.627 17.010 -1.409 1.00 71.30 H new ATOM 0 HG2 GLU A 11 6.082 16.545 -3.108 1.00 61.22 H new ATOM 0 HG3 GLU A 11 4.584 16.436 -4.012 1.00 61.22 H new ATOM 122 N ILE A 12 2.005 18.126 -0.298 1.00 65.44 N ATOM 123 CA ILE A 12 1.284 17.741 0.909 1.00 25.02 C ATOM 124 C ILE A 12 -0.146 17.324 0.585 1.00 34.13 C ATOM 125 O ILE A 12 -0.687 16.396 1.189 1.00 14.32 O ATOM 126 CB ILE A 12 1.253 18.890 1.934 1.00 73.23 C ATOM 127 CG1 ILE A 12 2.589 18.978 2.676 1.00 62.25 C ATOM 128 CG2 ILE A 12 0.109 18.689 2.918 1.00 45.43 C ATOM 129 CD1 ILE A 12 2.609 20.029 3.762 1.00 25.24 C ATOM 0 H ILE A 12 2.345 19.088 -0.298 1.00 65.44 H new ATOM 0 HA ILE A 12 1.817 16.894 1.340 1.00 25.02 H new ATOM 0 HB ILE A 12 1.091 19.828 1.402 1.00 73.23 H new ATOM 0 HG12 ILE A 12 2.815 18.007 3.117 1.00 62.25 H new ATOM 0 HG13 ILE A 12 3.380 19.194 1.958 1.00 62.25 H new ATOM 0 HG21 ILE A 12 0.099 19.508 3.637 1.00 45.43 H new ATOM 0 HG22 ILE A 12 -0.837 18.669 2.377 1.00 45.43 H new ATOM 0 HG23 ILE A 12 0.245 17.745 3.446 1.00 45.43 H new ATOM 0 HD11 ILE A 12 3.586 20.035 4.245 1.00 25.24 H new ATOM 0 HD12 ILE A 12 2.415 21.008 3.324 1.00 25.24 H new ATOM 0 HD13 ILE A 12 1.840 19.803 4.501 1.00 25.24 H new ATOM 141 N LYS A 13 -0.755 18.012 -0.374 1.00 73.45 N ATOM 142 CA LYS A 13 -2.123 17.712 -0.782 1.00 72.15 C ATOM 143 C LYS A 13 -2.240 16.273 -1.274 1.00 31.51 C ATOM 144 O LYS A 13 -3.056 15.500 -0.771 1.00 72.14 O ATOM 145 CB LYS A 13 -2.573 18.676 -1.881 1.00 10.43 C ATOM 146 CG LYS A 13 -3.668 19.632 -1.440 1.00 64.34 C ATOM 147 CD LYS A 13 -4.365 20.267 -2.632 1.00 3.20 C ATOM 148 CE LYS A 13 -5.792 20.673 -2.292 1.00 2.25 C ATOM 149 NZ LYS A 13 -6.679 19.490 -2.117 1.00 12.35 N ATOM 0 H LYS A 13 -0.323 18.782 -0.884 1.00 73.45 H new ATOM 0 HA LYS A 13 -2.770 17.835 0.087 1.00 72.15 H new ATOM 0 HB2 LYS A 13 -1.713 19.253 -2.221 1.00 10.43 H new ATOM 0 HB3 LYS A 13 -2.928 18.100 -2.735 1.00 10.43 H new ATOM 0 HG2 LYS A 13 -4.398 19.096 -0.833 1.00 64.34 H new ATOM 0 HG3 LYS A 13 -3.240 20.411 -0.810 1.00 64.34 H new ATOM 0 HD2 LYS A 13 -3.804 21.143 -2.959 1.00 3.20 H new ATOM 0 HD3 LYS A 13 -4.374 19.565 -3.466 1.00 3.20 H new ATOM 0 HE2 LYS A 13 -5.793 21.266 -1.377 1.00 2.25 H new ATOM 0 HE3 LYS A 13 -6.187 21.309 -3.084 1.00 2.25 H new ATOM 0 HZ1 LYS A 13 -7.672 19.781 -2.225 1.00 12.35 H new ATOM 0 HZ2 LYS A 13 -6.449 18.774 -2.835 1.00 12.35 H new ATOM 0 HZ3 LYS A 13 -6.537 19.087 -1.169 1.00 12.35 H new ATOM 163 N ILE A 14 -1.421 15.921 -2.258 1.00 74.54 N ATOM 164 CA ILE A 14 -1.431 14.574 -2.815 1.00 60.15 C ATOM 165 C ILE A 14 -1.237 13.526 -1.725 1.00 61.11 C ATOM 166 O ILE A 14 -1.939 12.514 -1.691 1.00 71.23 O ATOM 167 CB ILE A 14 -0.336 14.397 -3.884 1.00 33.55 C ATOM 168 CG1 ILE A 14 -0.587 15.337 -5.065 1.00 54.25 C ATOM 169 CG2 ILE A 14 -0.281 12.951 -4.353 1.00 61.23 C ATOM 170 CD1 ILE A 14 0.680 15.809 -5.741 1.00 23.31 C ATOM 0 H ILE A 14 -0.742 16.550 -2.687 1.00 74.54 H new ATOM 0 HA ILE A 14 -2.407 14.433 -3.281 1.00 60.15 H new ATOM 0 HB ILE A 14 0.627 14.651 -3.441 1.00 33.55 H new ATOM 0 HG12 ILE A 14 -1.212 14.827 -5.798 1.00 54.25 H new ATOM 0 HG13 ILE A 14 -1.148 16.204 -4.716 1.00 54.25 H new ATOM 0 HG21 ILE A 14 0.498 12.843 -5.108 1.00 61.23 H new ATOM 0 HG22 ILE A 14 -0.058 12.302 -3.506 1.00 61.23 H new ATOM 0 HG23 ILE A 14 -1.243 12.671 -4.781 1.00 61.23 H new ATOM 0 HD11 ILE A 14 0.426 16.471 -6.569 1.00 23.31 H new ATOM 0 HD12 ILE A 14 1.297 16.347 -5.022 1.00 23.31 H new ATOM 0 HD13 ILE A 14 1.232 14.949 -6.121 1.00 23.31 H new ATOM 182 N ILE A 15 -0.283 13.776 -0.836 1.00 65.21 N ATOM 183 CA ILE A 15 0.002 12.854 0.257 1.00 13.34 C ATOM 184 C ILE A 15 -1.256 12.555 1.065 1.00 11.54 C ATOM 185 O ILE A 15 -1.696 11.409 1.148 1.00 25.03 O ATOM 186 CB ILE A 15 1.083 13.416 1.199 1.00 14.30 C ATOM 187 CG1 ILE A 15 2.363 13.725 0.418 1.00 51.55 C ATOM 188 CG2 ILE A 15 1.366 12.434 2.326 1.00 31.44 C ATOM 189 CD1 ILE A 15 3.201 14.819 1.040 1.00 14.44 C ATOM 0 H ILE A 15 0.306 14.609 -0.850 1.00 65.21 H new ATOM 0 HA ILE A 15 0.369 11.932 -0.194 1.00 13.34 H new ATOM 0 HB ILE A 15 0.715 14.344 1.636 1.00 14.30 H new ATOM 0 HG12 ILE A 15 2.962 12.817 0.344 1.00 51.55 H new ATOM 0 HG13 ILE A 15 2.098 14.015 -0.599 1.00 51.55 H new ATOM 0 HG21 ILE A 15 2.132 12.845 2.983 1.00 31.44 H new ATOM 0 HG22 ILE A 15 0.453 12.262 2.896 1.00 31.44 H new ATOM 0 HG23 ILE A 15 1.716 11.490 1.907 1.00 31.44 H new ATOM 0 HD11 ILE A 15 4.092 14.984 0.434 1.00 14.44 H new ATOM 0 HD12 ILE A 15 2.619 15.740 1.089 1.00 14.44 H new ATOM 0 HD13 ILE A 15 3.497 14.523 2.046 1.00 14.44 H new ATOM 201 N ARG A 16 -1.831 13.597 1.661 1.00 34.30 N ATOM 202 CA ARG A 16 -3.040 13.445 2.463 1.00 43.11 C ATOM 203 C ARG A 16 -3.991 12.435 1.827 1.00 61.01 C ATOM 204 O ARG A 16 -4.215 11.354 2.368 1.00 72.20 O ATOM 205 CB ARG A 16 -3.743 14.794 2.623 1.00 63.14 C ATOM 206 CG ARG A 16 -3.134 15.674 3.701 1.00 54.40 C ATOM 207 CD ARG A 16 -3.794 17.044 3.744 1.00 62.44 C ATOM 208 NE ARG A 16 -3.840 17.587 5.097 1.00 2.44 N ATOM 209 CZ ARG A 16 -4.777 17.275 5.985 1.00 70.34 C ATOM 210 NH1 ARG A 16 -5.742 16.423 5.663 1.00 22.45 N ATOM 211 NH2 ARG A 16 -4.751 17.812 7.197 1.00 74.14 N ATOM 0 H ARG A 16 -1.480 14.553 1.603 1.00 34.30 H new ATOM 0 HA ARG A 16 -2.750 13.075 3.446 1.00 43.11 H new ATOM 0 HB2 ARG A 16 -3.712 15.325 1.672 1.00 63.14 H new ATOM 0 HB3 ARG A 16 -4.793 14.621 2.857 1.00 63.14 H new ATOM 0 HG2 ARG A 16 -3.240 15.188 4.671 1.00 54.40 H new ATOM 0 HG3 ARG A 16 -2.066 15.790 3.517 1.00 54.40 H new ATOM 0 HD2 ARG A 16 -3.248 17.730 3.097 1.00 62.44 H new ATOM 0 HD3 ARG A 16 -4.807 16.971 3.348 1.00 62.44 H new ATOM 0 HE ARG A 16 -3.111 18.243 5.377 1.00 2.44 H new ATOM 0 HH11 ARG A 16 -5.765 16.007 4.732 1.00 22.45 H new ATOM 0 HH12 ARG A 16 -6.461 16.185 6.346 1.00 22.45 H new ATOM 0 HH21 ARG A 16 -4.010 18.466 7.449 1.00 74.14 H new ATOM 0 HH22 ARG A 16 -5.472 17.571 7.877 1.00 74.14 H new ATOM 225 N GLU A 17 -4.549 12.799 0.675 1.00 33.22 N ATOM 226 CA GLU A 17 -5.477 11.924 -0.032 1.00 2.24 C ATOM 227 C GLU A 17 -5.032 10.468 0.061 1.00 33.14 C ATOM 228 O GLU A 17 -5.846 9.573 0.288 1.00 61.40 O ATOM 229 CB GLU A 17 -5.587 12.343 -1.500 1.00 73.11 C ATOM 230 CG GLU A 17 -6.939 12.930 -1.866 1.00 74.15 C ATOM 231 CD GLU A 17 -7.260 14.188 -1.082 1.00 1.25 C ATOM 232 OE1 GLU A 17 -6.684 15.249 -1.402 1.00 4.02 O ATOM 233 OE2 GLU A 17 -8.085 14.113 -0.148 1.00 71.04 O ATOM 0 H GLU A 17 -4.375 13.692 0.213 1.00 33.22 H new ATOM 0 HA GLU A 17 -6.455 12.016 0.440 1.00 2.24 H new ATOM 0 HB2 GLU A 17 -4.811 13.076 -1.719 1.00 73.11 H new ATOM 0 HB3 GLU A 17 -5.394 11.476 -2.132 1.00 73.11 H new ATOM 0 HG2 GLU A 17 -6.956 13.156 -2.932 1.00 74.15 H new ATOM 0 HG3 GLU A 17 -7.715 12.186 -1.686 1.00 74.15 H new ATOM 241 N ALA A 18 -3.734 10.240 -0.114 1.00 22.30 N ATOM 242 CA ALA A 18 -3.180 8.893 -0.049 1.00 1.32 C ATOM 243 C ALA A 18 -3.241 8.342 1.372 1.00 42.30 C ATOM 244 O ALA A 18 -3.509 7.160 1.578 1.00 52.14 O ATOM 245 CB ALA A 18 -1.746 8.887 -0.557 1.00 73.44 C ATOM 0 H ALA A 18 -3.047 10.970 -0.302 1.00 22.30 H new ATOM 0 HA ALA A 18 -3.783 8.248 -0.688 1.00 1.32 H new ATOM 0 HB1 ALA A 18 -1.345 7.875 -0.503 1.00 73.44 H new ATOM 0 HB2 ALA A 18 -1.725 9.231 -1.591 1.00 73.44 H new ATOM 0 HB3 ALA A 18 -1.139 9.551 0.058 1.00 73.44 H new ATOM 251 N TYR A 19 -2.991 9.209 2.348 1.00 75.31 N ATOM 252 CA TYR A 19 -3.016 8.808 3.750 1.00 12.15 C ATOM 253 C TYR A 19 -4.419 8.388 4.173 1.00 42.35 C ATOM 254 O TYR A 19 -4.592 7.595 5.098 1.00 11.14 O ATOM 255 CB TYR A 19 -2.524 9.952 4.637 1.00 44.52 C ATOM 256 CG TYR A 19 -2.409 9.580 6.098 1.00 31.11 C ATOM 257 CD1 TYR A 19 -1.479 8.639 6.525 1.00 44.30 C ATOM 258 CD2 TYR A 19 -3.229 10.170 7.053 1.00 62.40 C ATOM 259 CE1 TYR A 19 -1.372 8.295 7.858 1.00 15.23 C ATOM 260 CE2 TYR A 19 -3.127 9.833 8.389 1.00 42.11 C ATOM 261 CZ TYR A 19 -2.198 8.896 8.786 1.00 60.52 C ATOM 262 OH TYR A 19 -2.092 8.555 10.116 1.00 11.22 O ATOM 0 H TYR A 19 -2.769 10.193 2.194 1.00 75.31 H new ATOM 0 HA TYR A 19 -2.351 7.953 3.869 1.00 12.15 H new ATOM 0 HB2 TYR A 19 -1.550 10.286 4.278 1.00 44.52 H new ATOM 0 HB3 TYR A 19 -3.206 10.796 4.538 1.00 44.52 H new ATOM 0 HD1 TYR A 19 -0.829 8.169 5.802 1.00 44.30 H new ATOM 0 HD2 TYR A 19 -3.958 10.905 6.745 1.00 62.40 H new ATOM 0 HE1 TYR A 19 -0.646 7.560 8.173 1.00 15.23 H new ATOM 0 HE2 TYR A 19 -3.772 10.301 9.118 1.00 42.11 H new ATOM 0 HH TYR A 19 -2.743 9.068 10.638 1.00 11.22 H new ATOM 272 N LYS A 20 -5.423 8.927 3.488 1.00 24.12 N ATOM 273 CA LYS A 20 -6.814 8.609 3.788 1.00 64.21 C ATOM 274 C LYS A 20 -7.321 7.487 2.888 1.00 34.01 C ATOM 275 O LYS A 20 -7.647 6.396 3.361 1.00 43.41 O ATOM 276 CB LYS A 20 -7.690 9.851 3.617 1.00 31.30 C ATOM 277 CG LYS A 20 -6.957 11.036 3.010 1.00 60.52 C ATOM 278 CD LYS A 20 -7.857 12.255 2.908 1.00 62.50 C ATOM 279 CE LYS A 20 -8.013 12.946 4.253 1.00 52.25 C ATOM 280 NZ LYS A 20 -7.541 14.358 4.210 1.00 53.41 N ATOM 0 H LYS A 20 -5.298 9.587 2.720 1.00 24.12 H new ATOM 0 HA LYS A 20 -6.870 8.273 4.823 1.00 64.21 H new ATOM 0 HB2 LYS A 20 -8.542 9.600 2.985 1.00 31.30 H new ATOM 0 HB3 LYS A 20 -8.088 10.141 4.589 1.00 31.30 H new ATOM 0 HG2 LYS A 20 -6.085 11.276 3.618 1.00 60.52 H new ATOM 0 HG3 LYS A 20 -6.590 10.769 2.019 1.00 60.52 H new ATOM 0 HD2 LYS A 20 -7.442 12.956 2.184 1.00 62.50 H new ATOM 0 HD3 LYS A 20 -8.837 11.955 2.536 1.00 62.50 H new ATOM 0 HE2 LYS A 20 -9.060 12.922 4.554 1.00 52.25 H new ATOM 0 HE3 LYS A 20 -7.451 12.398 5.010 1.00 52.25 H new ATOM 0 HZ1 LYS A 20 -7.817 14.843 5.088 1.00 53.41 H new ATOM 0 HZ2 LYS A 20 -6.505 14.375 4.116 1.00 53.41 H new ATOM 0 HZ3 LYS A 20 -7.971 14.843 3.396 1.00 53.41 H new ATOM 294 N LYS A 21 -7.386 7.758 1.589 1.00 22.15 N ATOM 295 CA LYS A 21 -7.851 6.771 0.623 1.00 43.42 C ATOM 296 C LYS A 21 -7.171 5.425 0.850 1.00 52.31 C ATOM 297 O LYS A 21 -7.831 4.387 0.901 1.00 62.23 O ATOM 298 CB LYS A 21 -7.580 7.257 -0.803 1.00 40.03 C ATOM 299 CG LYS A 21 -8.217 8.600 -1.119 1.00 71.21 C ATOM 300 CD LYS A 21 -9.125 8.515 -2.333 1.00 52.14 C ATOM 301 CE LYS A 21 -10.249 9.538 -2.262 1.00 25.33 C ATOM 302 NZ LYS A 21 -11.148 9.459 -3.447 1.00 63.51 N ATOM 0 H LYS A 21 -7.122 8.655 1.181 1.00 22.15 H new ATOM 0 HA LYS A 21 -8.925 6.643 0.760 1.00 43.42 H new ATOM 0 HB2 LYS A 21 -6.503 7.330 -0.954 1.00 40.03 H new ATOM 0 HB3 LYS A 21 -7.951 6.513 -1.508 1.00 40.03 H new ATOM 0 HG2 LYS A 21 -8.791 8.943 -0.258 1.00 71.21 H new ATOM 0 HG3 LYS A 21 -7.437 9.340 -1.298 1.00 71.21 H new ATOM 0 HD2 LYS A 21 -8.540 8.678 -3.238 1.00 52.14 H new ATOM 0 HD3 LYS A 21 -9.548 7.513 -2.403 1.00 52.14 H new ATOM 0 HE2 LYS A 21 -10.830 9.376 -1.354 1.00 25.33 H new ATOM 0 HE3 LYS A 21 -9.824 10.540 -2.195 1.00 25.33 H new ATOM 0 HZ1 LYS A 21 -11.900 10.172 -3.360 1.00 63.51 H new ATOM 0 HZ2 LYS A 21 -10.599 9.638 -4.312 1.00 63.51 H new ATOM 0 HZ3 LYS A 21 -11.573 8.511 -3.497 1.00 63.51 H new ATOM 316 N ALA A 22 -5.850 5.449 0.988 1.00 3.31 N ATOM 317 CA ALA A 22 -5.083 4.232 1.212 1.00 75.43 C ATOM 318 C ALA A 22 -5.556 3.509 2.469 1.00 70.21 C ATOM 319 O ALA A 22 -5.800 2.303 2.449 1.00 62.40 O ATOM 320 CB ALA A 22 -3.598 4.554 1.314 1.00 72.24 C ATOM 0 H ALA A 22 -5.289 6.300 0.948 1.00 3.31 H new ATOM 0 HA ALA A 22 -5.243 3.570 0.361 1.00 75.43 H new ATOM 0 HB1 ALA A 22 -3.037 3.635 1.481 1.00 72.24 H new ATOM 0 HB2 ALA A 22 -3.262 5.020 0.388 1.00 72.24 H new ATOM 0 HB3 ALA A 22 -3.430 5.238 2.146 1.00 72.24 H new ATOM 326 N PHE A 23 -5.684 4.254 3.561 1.00 11.33 N ATOM 327 CA PHE A 23 -6.127 3.684 4.829 1.00 24.01 C ATOM 328 C PHE A 23 -7.635 3.455 4.824 1.00 11.22 C ATOM 329 O PHE A 23 -8.177 2.791 5.709 1.00 43.01 O ATOM 330 CB PHE A 23 -5.741 4.603 5.988 1.00 13.54 C ATOM 331 CG PHE A 23 -4.554 4.119 6.769 1.00 73.03 C ATOM 332 CD1 PHE A 23 -4.608 2.922 7.465 1.00 21.31 C ATOM 333 CD2 PHE A 23 -3.384 4.861 6.809 1.00 75.14 C ATOM 334 CE1 PHE A 23 -3.517 2.473 8.185 1.00 34.52 C ATOM 335 CE2 PHE A 23 -2.290 4.417 7.527 1.00 64.40 C ATOM 336 CZ PHE A 23 -2.357 3.221 8.216 1.00 30.21 C ATOM 0 H PHE A 23 -5.487 5.254 3.594 1.00 11.33 H new ATOM 0 HA PHE A 23 -5.632 2.721 4.960 1.00 24.01 H new ATOM 0 HB2 PHE A 23 -5.527 5.597 5.596 1.00 13.54 H new ATOM 0 HB3 PHE A 23 -6.592 4.702 6.661 1.00 13.54 H new ATOM 0 HD1 PHE A 23 -5.513 2.333 7.445 1.00 21.31 H new ATOM 0 HD2 PHE A 23 -3.327 5.797 6.273 1.00 75.14 H new ATOM 0 HE1 PHE A 23 -3.572 1.538 8.723 1.00 34.52 H new ATOM 0 HE2 PHE A 23 -1.384 5.004 7.550 1.00 64.40 H new ATOM 0 HZ PHE A 23 -1.503 2.872 8.778 1.00 30.21 H new ATOM 346 N LEU A 24 -8.309 4.011 3.823 1.00 62.11 N ATOM 347 CA LEU A 24 -9.755 3.871 3.703 1.00 53.14 C ATOM 348 C LEU A 24 -10.128 2.467 3.234 1.00 60.54 C ATOM 349 O LEU A 24 -10.963 1.797 3.844 1.00 43.10 O ATOM 350 CB LEU A 24 -10.311 4.910 2.728 1.00 73.40 C ATOM 351 CG LEU A 24 -11.466 4.449 1.840 1.00 71.50 C ATOM 352 CD1 LEU A 24 -12.726 4.243 2.666 1.00 11.02 C ATOM 353 CD2 LEU A 24 -11.715 5.453 0.723 1.00 54.51 C ATOM 0 H LEU A 24 -7.876 4.563 3.083 1.00 62.11 H new ATOM 0 HA LEU A 24 -10.193 4.036 4.687 1.00 53.14 H new ATOM 0 HB2 LEU A 24 -10.644 5.775 3.302 1.00 73.40 H new ATOM 0 HB3 LEU A 24 -9.498 5.247 2.085 1.00 73.40 H new ATOM 0 HG LEU A 24 -11.193 3.495 1.389 1.00 71.50 H new ATOM 0 HD11 LEU A 24 -13.537 3.915 2.016 1.00 11.02 H new ATOM 0 HD12 LEU A 24 -12.542 3.485 3.428 1.00 11.02 H new ATOM 0 HD13 LEU A 24 -13.003 5.181 3.147 1.00 11.02 H new ATOM 0 HD21 LEU A 24 -12.541 5.108 0.101 1.00 54.51 H new ATOM 0 HD22 LEU A 24 -11.966 6.422 1.154 1.00 54.51 H new ATOM 0 HD23 LEU A 24 -10.817 5.549 0.113 1.00 54.51 H new ATOM 365 N PHE A 25 -9.504 2.026 2.146 1.00 3.40 N ATOM 366 CA PHE A 25 -9.768 0.703 1.596 1.00 11.51 C ATOM 367 C PHE A 25 -9.260 -0.388 2.534 1.00 73.23 C ATOM 368 O PHE A 25 -9.734 -1.524 2.500 1.00 42.21 O ATOM 369 CB PHE A 25 -9.111 0.558 0.222 1.00 12.41 C ATOM 370 CG PHE A 25 -9.652 1.511 -0.805 1.00 61.24 C ATOM 371 CD1 PHE A 25 -10.872 1.272 -1.416 1.00 65.13 C ATOM 372 CD2 PHE A 25 -8.940 2.646 -1.159 1.00 31.13 C ATOM 373 CE1 PHE A 25 -11.372 2.149 -2.363 1.00 33.32 C ATOM 374 CE2 PHE A 25 -9.434 3.526 -2.104 1.00 54.12 C ATOM 375 CZ PHE A 25 -10.652 3.276 -2.705 1.00 13.30 C ATOM 0 H PHE A 25 -8.811 2.567 1.628 1.00 3.40 H new ATOM 0 HA PHE A 25 -10.847 0.591 1.488 1.00 11.51 H new ATOM 0 HB2 PHE A 25 -8.037 0.716 0.323 1.00 12.41 H new ATOM 0 HB3 PHE A 25 -9.250 -0.463 -0.133 1.00 12.41 H new ATOM 0 HD1 PHE A 25 -11.439 0.392 -1.151 1.00 65.13 H new ATOM 0 HD2 PHE A 25 -7.987 2.846 -0.691 1.00 31.13 H new ATOM 0 HE1 PHE A 25 -12.324 1.952 -2.834 1.00 33.32 H new ATOM 0 HE2 PHE A 25 -8.869 4.407 -2.371 1.00 54.12 H new ATOM 0 HZ PHE A 25 -11.041 3.962 -3.443 1.00 13.30 H new ATOM 385 N VAL A 26 -8.289 -0.036 3.370 1.00 3.14 N ATOM 386 CA VAL A 26 -7.715 -0.982 4.318 1.00 72.24 C ATOM 387 C VAL A 26 -8.752 -1.435 5.340 1.00 41.31 C ATOM 388 O VAL A 26 -9.143 -2.600 5.368 1.00 42.04 O ATOM 389 CB VAL A 26 -6.510 -0.374 5.060 1.00 71.33 C ATOM 390 CG1 VAL A 26 -6.086 -1.269 6.214 1.00 50.00 C ATOM 391 CG2 VAL A 26 -5.354 -0.145 4.099 1.00 32.00 C ATOM 0 H VAL A 26 -7.883 0.899 3.410 1.00 3.14 H new ATOM 0 HA VAL A 26 -7.379 -1.843 3.740 1.00 72.24 H new ATOM 0 HB VAL A 26 -6.807 0.591 5.471 1.00 71.33 H new ATOM 0 HG11 VAL A 26 -5.233 -0.823 6.726 1.00 50.00 H new ATOM 0 HG12 VAL A 26 -6.914 -1.377 6.914 1.00 50.00 H new ATOM 0 HG13 VAL A 26 -5.806 -2.250 5.830 1.00 50.00 H new ATOM 0 HG21 VAL A 26 -4.511 0.285 4.640 1.00 32.00 H new ATOM 0 HG22 VAL A 26 -5.055 -1.095 3.657 1.00 32.00 H new ATOM 0 HG23 VAL A 26 -5.666 0.540 3.311 1.00 32.00 H new ATOM 401 N ASN A 27 -9.194 -0.503 6.179 1.00 24.53 N ATOM 402 CA ASN A 27 -10.186 -0.805 7.204 1.00 21.44 C ATOM 403 C ASN A 27 -11.255 -1.750 6.663 1.00 10.13 C ATOM 404 O ASN A 27 -11.853 -2.522 7.414 1.00 52.10 O ATOM 405 CB ASN A 27 -10.836 0.485 7.709 1.00 72.11 C ATOM 406 CG ASN A 27 -11.189 0.416 9.182 1.00 43.52 C ATOM 407 OD1 ASN A 27 -10.793 1.276 9.968 1.00 32.23 O ATOM 408 ND2 ASN A 27 -11.939 -0.611 9.564 1.00 64.53 N ATOM 0 H ASN A 27 -8.880 0.468 6.169 1.00 24.53 H new ATOM 0 HA ASN A 27 -9.678 -1.297 8.034 1.00 21.44 H new ATOM 0 HB2 ASN A 27 -10.157 1.321 7.540 1.00 72.11 H new ATOM 0 HB3 ASN A 27 -11.738 0.685 7.131 1.00 72.11 H new ATOM 0 HD21 ASN A 27 -12.209 -0.709 10.543 1.00 64.53 H new ATOM 0 HD22 ASN A 27 -12.246 -1.301 8.879 1.00 64.53 H new ATOM 415 N LYS A 28 -11.489 -1.684 5.358 1.00 70.32 N ATOM 416 CA LYS A 28 -12.485 -2.535 4.715 1.00 52.31 C ATOM 417 C LYS A 28 -11.935 -3.939 4.487 1.00 22.13 C ATOM 418 O LYS A 28 -12.602 -4.932 4.773 1.00 43.44 O ATOM 419 CB LYS A 28 -12.923 -1.924 3.382 1.00 41.11 C ATOM 420 CG LYS A 28 -13.802 -0.695 3.535 1.00 12.04 C ATOM 421 CD LYS A 28 -13.651 0.249 2.354 1.00 41.42 C ATOM 422 CE LYS A 28 -14.823 1.214 2.260 1.00 10.51 C ATOM 423 NZ LYS A 28 -16.078 0.525 1.851 1.00 41.22 N ATOM 0 H LYS A 28 -11.003 -1.050 4.723 1.00 70.32 H new ATOM 0 HA LYS A 28 -13.348 -2.605 5.377 1.00 52.31 H new ATOM 0 HB2 LYS A 28 -12.037 -1.657 2.806 1.00 41.11 H new ATOM 0 HB3 LYS A 28 -13.462 -2.677 2.807 1.00 41.11 H new ATOM 0 HG2 LYS A 28 -14.844 -1.001 3.626 1.00 12.04 H new ATOM 0 HG3 LYS A 28 -13.541 -0.172 4.455 1.00 12.04 H new ATOM 0 HD2 LYS A 28 -12.722 0.811 2.452 1.00 41.42 H new ATOM 0 HD3 LYS A 28 -13.578 -0.328 1.432 1.00 41.42 H new ATOM 0 HE2 LYS A 28 -14.973 1.698 3.225 1.00 10.51 H new ATOM 0 HE3 LYS A 28 -14.590 2.000 1.542 1.00 10.51 H new ATOM 0 HZ1 LYS A 28 -16.750 1.223 1.474 1.00 41.22 H new ATOM 0 HZ2 LYS A 28 -15.864 -0.180 1.118 1.00 41.22 H new ATOM 0 HZ3 LYS A 28 -16.498 0.050 2.676 1.00 41.22 H new ATOM 437 N GLY A 29 -10.711 -4.014 3.972 1.00 20.32 N ATOM 438 CA GLY A 29 -10.092 -5.301 3.716 1.00 1.15 C ATOM 439 C GLY A 29 -9.880 -6.106 4.984 1.00 44.13 C ATOM 440 O GLY A 29 -10.208 -7.291 5.037 1.00 32.43 O ATOM 0 H GLY A 29 -10.138 -3.206 3.728 1.00 20.32 H new ATOM 0 HA2 GLY A 29 -10.717 -5.871 3.028 1.00 1.15 H new ATOM 0 HA3 GLY A 29 -9.132 -5.147 3.222 1.00 1.15 H new ATOM 444 N LEU A 30 -9.328 -5.460 6.005 1.00 51.55 N ATOM 445 CA LEU A 30 -9.071 -6.124 7.278 1.00 15.41 C ATOM 446 C LEU A 30 -10.357 -6.701 7.861 1.00 13.02 C ATOM 447 O LEU A 30 -10.390 -7.851 8.297 1.00 55.34 O ATOM 448 CB LEU A 30 -8.444 -5.142 8.270 1.00 2.31 C ATOM 449 CG LEU A 30 -6.990 -4.755 8.004 1.00 30.33 C ATOM 450 CD1 LEU A 30 -6.049 -5.844 8.498 1.00 0.45 C ATOM 451 CD2 LEU A 30 -6.771 -4.492 6.521 1.00 0.21 C ATOM 0 H LEU A 30 -9.050 -4.479 5.976 1.00 51.55 H new ATOM 0 HA LEU A 30 -8.376 -6.944 7.098 1.00 15.41 H new ATOM 0 HB2 LEU A 30 -9.045 -4.233 8.279 1.00 2.31 H new ATOM 0 HB3 LEU A 30 -8.507 -5.575 9.268 1.00 2.31 H new ATOM 0 HG LEU A 30 -6.772 -3.838 8.552 1.00 30.33 H new ATOM 0 HD11 LEU A 30 -5.018 -5.551 8.300 1.00 0.45 H new ATOM 0 HD12 LEU A 30 -6.187 -5.985 9.570 1.00 0.45 H new ATOM 0 HD13 LEU A 30 -6.267 -6.777 7.978 1.00 0.45 H new ATOM 0 HD21 LEU A 30 -5.730 -4.218 6.350 1.00 0.21 H new ATOM 0 HD22 LEU A 30 -7.007 -5.392 5.953 1.00 0.21 H new ATOM 0 HD23 LEU A 30 -7.419 -3.678 6.196 1.00 0.21 H new ATOM 463 N ASN A 31 -11.414 -5.895 7.865 1.00 44.10 N ATOM 464 CA ASN A 31 -12.704 -6.327 8.393 1.00 62.41 C ATOM 465 C ASN A 31 -13.177 -7.600 7.696 1.00 40.35 C ATOM 466 O ASN A 31 -13.336 -8.644 8.329 1.00 61.54 O ATOM 467 CB ASN A 31 -13.745 -5.220 8.220 1.00 23.14 C ATOM 468 CG ASN A 31 -15.088 -5.590 8.821 1.00 31.12 C ATOM 469 OD1 ASN A 31 -15.397 -5.215 9.952 1.00 32.30 O ATOM 470 ND2 ASN A 31 -15.891 -6.329 8.065 1.00 30.45 N ATOM 0 H ASN A 31 -11.403 -4.939 7.509 1.00 44.10 H new ATOM 0 HA ASN A 31 -12.583 -6.539 9.455 1.00 62.41 H new ATOM 0 HB2 ASN A 31 -13.380 -4.306 8.688 1.00 23.14 H new ATOM 0 HB3 ASN A 31 -13.871 -5.006 7.159 1.00 23.14 H new ATOM 0 HD21 ASN A 31 -16.807 -6.609 8.416 1.00 30.45 H new ATOM 0 HD22 ASN A 31 -15.592 -6.617 7.133 1.00 30.45 H new ATOM 477 N THR A 32 -13.400 -7.504 6.389 1.00 14.00 N ATOM 478 CA THR A 32 -13.857 -8.647 5.607 1.00 32.21 C ATOM 479 C THR A 32 -13.057 -9.900 5.946 1.00 51.44 C ATOM 480 O THR A 32 -13.625 -10.971 6.156 1.00 72.12 O ATOM 481 CB THR A 32 -13.743 -8.374 4.096 1.00 51.33 C ATOM 482 OG1 THR A 32 -12.916 -7.228 3.865 1.00 1.13 O ATOM 483 CG2 THR A 32 -15.116 -8.144 3.483 1.00 53.05 C ATOM 0 H THR A 32 -13.272 -6.648 5.850 1.00 14.00 H new ATOM 0 HA THR A 32 -14.904 -8.807 5.863 1.00 32.21 H new ATOM 0 HB THR A 32 -13.292 -9.248 3.625 1.00 51.33 H new ATOM 0 HG1 THR A 32 -13.416 -6.414 4.084 1.00 1.13 H new ATOM 0 HG21 THR A 32 -15.010 -7.953 2.415 1.00 53.05 H new ATOM 0 HG22 THR A 32 -15.735 -9.029 3.634 1.00 53.05 H new ATOM 0 HG23 THR A 32 -15.588 -7.285 3.960 1.00 53.05 H new ATOM 491 N ASP A 33 -11.737 -9.758 5.999 1.00 50.55 N ATOM 492 CA ASP A 33 -10.860 -10.879 6.316 1.00 33.32 C ATOM 493 C ASP A 33 -11.260 -11.526 7.638 1.00 45.24 C ATOM 494 O ASP A 33 -11.135 -12.739 7.808 1.00 54.25 O ATOM 495 CB ASP A 33 -9.406 -10.412 6.382 1.00 34.51 C ATOM 496 CG ASP A 33 -8.532 -11.353 7.190 1.00 43.04 C ATOM 497 OD1 ASP A 33 -8.331 -12.503 6.748 1.00 21.51 O ATOM 498 OD2 ASP A 33 -8.050 -10.937 8.264 1.00 22.12 O ATOM 0 H ASP A 33 -11.251 -8.878 5.827 1.00 50.55 H new ATOM 0 HA ASP A 33 -10.960 -11.622 5.525 1.00 33.32 H new ATOM 0 HB2 ASP A 33 -9.008 -10.329 5.371 1.00 34.51 H new ATOM 0 HB3 ASP A 33 -9.367 -9.416 6.823 1.00 34.51 H new ATOM 504 N GLU A 34 -11.741 -10.709 8.570 1.00 22.54 N ATOM 505 CA GLU A 34 -12.157 -11.203 9.877 1.00 20.33 C ATOM 506 C GLU A 34 -13.489 -11.941 9.781 1.00 1.12 C ATOM 507 O GLU A 34 -13.828 -12.750 10.646 1.00 2.24 O ATOM 508 CB GLU A 34 -12.273 -10.046 10.871 1.00 53.33 C ATOM 509 CG GLU A 34 -10.932 -9.488 11.317 1.00 74.42 C ATOM 510 CD GLU A 34 -11.035 -8.660 12.583 1.00 53.22 C ATOM 511 OE1 GLU A 34 -11.001 -9.251 13.683 1.00 73.31 O ATOM 512 OE2 GLU A 34 -11.153 -7.422 12.475 1.00 24.35 O ATOM 0 H GLU A 34 -11.852 -9.703 8.444 1.00 22.54 H new ATOM 0 HA GLU A 34 -11.399 -11.902 10.231 1.00 20.33 H new ATOM 0 HB2 GLU A 34 -12.857 -9.245 10.417 1.00 53.33 H new ATOM 0 HB3 GLU A 34 -12.825 -10.385 11.747 1.00 53.33 H new ATOM 0 HG2 GLU A 34 -10.237 -10.311 11.482 1.00 74.42 H new ATOM 0 HG3 GLU A 34 -10.515 -8.874 10.519 1.00 74.42 H new ATOM 520 N LEU A 35 -14.240 -11.658 8.723 1.00 61.11 N ATOM 521 CA LEU A 35 -15.537 -12.293 8.512 1.00 31.33 C ATOM 522 C LEU A 35 -15.386 -13.583 7.712 1.00 20.51 C ATOM 523 O LEU A 35 -16.290 -14.418 7.684 1.00 43.10 O ATOM 524 CB LEU A 35 -16.483 -11.337 7.786 1.00 72.24 C ATOM 525 CG LEU A 35 -17.181 -10.293 8.658 1.00 45.43 C ATOM 526 CD1 LEU A 35 -16.160 -9.372 9.309 1.00 44.01 C ATOM 527 CD2 LEU A 35 -18.178 -9.490 7.835 1.00 4.24 C ATOM 0 H LEU A 35 -13.974 -10.993 7.997 1.00 61.11 H new ATOM 0 HA LEU A 35 -15.958 -12.538 9.487 1.00 31.33 H new ATOM 0 HB2 LEU A 35 -15.918 -10.816 7.013 1.00 72.24 H new ATOM 0 HB3 LEU A 35 -17.247 -11.928 7.280 1.00 72.24 H new ATOM 0 HG LEU A 35 -17.726 -10.812 9.446 1.00 45.43 H new ATOM 0 HD11 LEU A 35 -16.675 -8.636 9.926 1.00 44.01 H new ATOM 0 HD12 LEU A 35 -15.486 -9.959 9.932 1.00 44.01 H new ATOM 0 HD13 LEU A 35 -15.587 -8.860 8.536 1.00 44.01 H new ATOM 0 HD21 LEU A 35 -18.665 -8.752 8.472 1.00 4.24 H new ATOM 0 HD22 LEU A 35 -17.655 -8.981 7.025 1.00 4.24 H new ATOM 0 HD23 LEU A 35 -18.929 -10.161 7.417 1.00 4.24 H new ATOM 539 N GLY A 36 -14.236 -13.742 7.064 1.00 34.40 N ATOM 540 CA GLY A 36 -13.987 -14.934 6.275 1.00 44.14 C ATOM 541 C GLY A 36 -13.951 -14.647 4.787 1.00 44.42 C ATOM 542 O GLY A 36 -13.409 -15.432 4.010 1.00 31.13 O ATOM 0 H GLY A 36 -13.472 -13.066 7.072 1.00 34.40 H new ATOM 0 HA2 GLY A 36 -13.038 -15.376 6.580 1.00 44.14 H new ATOM 0 HA3 GLY A 36 -14.763 -15.671 6.481 1.00 44.14 H new ATOM 546 N GLN A 37 -14.532 -13.519 4.388 1.00 12.51 N ATOM 547 CA GLN A 37 -14.566 -13.132 2.984 1.00 32.23 C ATOM 548 C GLN A 37 -13.155 -12.919 2.443 1.00 72.13 C ATOM 549 O GLN A 37 -12.464 -11.977 2.833 1.00 51.30 O ATOM 550 CB GLN A 37 -15.392 -11.857 2.805 1.00 24.23 C ATOM 551 CG GLN A 37 -16.653 -11.824 3.651 1.00 34.52 C ATOM 552 CD GLN A 37 -17.778 -11.045 2.997 1.00 22.55 C ATOM 553 OE1 GLN A 37 -18.356 -11.485 2.003 1.00 72.03 O ATOM 554 NE2 GLN A 37 -18.091 -9.880 3.549 1.00 11.35 N ATOM 0 H GLN A 37 -14.985 -12.858 5.019 1.00 12.51 H new ATOM 0 HA GLN A 37 -15.032 -13.941 2.421 1.00 32.23 H new ATOM 0 HB2 GLN A 37 -14.773 -10.995 3.056 1.00 24.23 H new ATOM 0 HB3 GLN A 37 -15.667 -11.757 1.755 1.00 24.23 H new ATOM 0 HG2 GLN A 37 -16.986 -12.845 3.840 1.00 34.52 H new ATOM 0 HG3 GLN A 37 -16.424 -11.379 4.619 1.00 34.52 H new ATOM 0 HE21 GLN A 37 -17.586 -9.554 4.373 1.00 11.35 H new ATOM 0 HE22 GLN A 37 -18.837 -9.311 3.150 1.00 11.35 H new ATOM 563 N LYS A 38 -12.734 -13.799 1.544 1.00 61.55 N ATOM 564 CA LYS A 38 -11.406 -13.708 0.948 1.00 73.45 C ATOM 565 C LYS A 38 -11.425 -12.820 -0.291 1.00 23.42 C ATOM 566 O LYS A 38 -10.774 -11.776 -0.325 1.00 32.53 O ATOM 567 CB LYS A 38 -10.893 -15.104 0.579 1.00 40.01 C ATOM 568 CG LYS A 38 -11.150 -16.149 1.651 1.00 13.04 C ATOM 569 CD LYS A 38 -10.121 -16.066 2.767 1.00 33.02 C ATOM 570 CE LYS A 38 -10.486 -16.976 3.930 1.00 60.13 C ATOM 571 NZ LYS A 38 -9.278 -17.488 4.634 1.00 30.22 N ATOM 0 H LYS A 38 -13.293 -14.585 1.211 1.00 61.55 H new ATOM 0 HA LYS A 38 -10.736 -13.262 1.683 1.00 73.45 H new ATOM 0 HB2 LYS A 38 -11.368 -15.423 -0.349 1.00 40.01 H new ATOM 0 HB3 LYS A 38 -9.822 -15.049 0.386 1.00 40.01 H new ATOM 0 HG2 LYS A 38 -12.149 -16.010 2.064 1.00 13.04 H new ATOM 0 HG3 LYS A 38 -11.125 -17.143 1.205 1.00 13.04 H new ATOM 0 HD2 LYS A 38 -9.140 -16.343 2.381 1.00 33.02 H new ATOM 0 HD3 LYS A 38 -10.046 -15.037 3.118 1.00 33.02 H new ATOM 0 HE2 LYS A 38 -11.113 -16.430 4.635 1.00 60.13 H new ATOM 0 HE3 LYS A 38 -11.076 -17.816 3.563 1.00 60.13 H new ATOM 0 HZ1 LYS A 38 -9.569 -18.104 5.420 1.00 30.22 H new ATOM 0 HZ2 LYS A 38 -8.692 -18.030 3.968 1.00 30.22 H new ATOM 0 HZ3 LYS A 38 -8.728 -16.688 5.007 1.00 30.22 H new ATOM 585 N GLU A 39 -12.176 -13.238 -1.303 1.00 43.23 N ATOM 586 CA GLU A 39 -12.279 -12.476 -2.543 1.00 75.34 C ATOM 587 C GLU A 39 -12.321 -10.979 -2.260 1.00 3.34 C ATOM 588 O GLU A 39 -11.485 -10.220 -2.751 1.00 4.02 O ATOM 589 CB GLU A 39 -13.529 -12.895 -3.322 1.00 1.24 C ATOM 590 CG GLU A 39 -14.634 -13.456 -2.443 1.00 43.03 C ATOM 591 CD GLU A 39 -16.004 -12.931 -2.824 1.00 14.11 C ATOM 592 OE1 GLU A 39 -16.754 -12.517 -1.915 1.00 72.14 O ATOM 593 OE2 GLU A 39 -16.329 -12.935 -4.030 1.00 32.15 O ATOM 0 H GLU A 39 -12.722 -14.099 -1.290 1.00 43.23 H new ATOM 0 HA GLU A 39 -11.396 -12.689 -3.145 1.00 75.34 H new ATOM 0 HB2 GLU A 39 -13.913 -12.033 -3.868 1.00 1.24 H new ATOM 0 HB3 GLU A 39 -13.251 -13.644 -4.064 1.00 1.24 H new ATOM 0 HG2 GLU A 39 -14.633 -14.544 -2.514 1.00 43.03 H new ATOM 0 HG3 GLU A 39 -14.429 -13.204 -1.402 1.00 43.03 H new ATOM 601 N GLU A 40 -13.300 -10.560 -1.464 1.00 1.12 N ATOM 602 CA GLU A 40 -13.452 -9.152 -1.117 1.00 31.53 C ATOM 603 C GLU A 40 -12.179 -8.611 -0.468 1.00 61.54 C ATOM 604 O GLU A 40 -11.564 -7.674 -0.973 1.00 11.43 O ATOM 605 CB GLU A 40 -14.639 -8.961 -0.170 1.00 75.45 C ATOM 606 CG GLU A 40 -15.956 -8.711 -0.888 1.00 32.14 C ATOM 607 CD GLU A 40 -15.930 -9.173 -2.331 1.00 33.52 C ATOM 608 OE1 GLU A 40 -16.368 -8.400 -3.209 1.00 34.20 O ATOM 609 OE2 GLU A 40 -15.471 -10.306 -2.584 1.00 60.52 O ATOM 0 H GLU A 40 -13.999 -11.175 -1.048 1.00 1.12 H new ATOM 0 HA GLU A 40 -13.637 -8.596 -2.036 1.00 31.53 H new ATOM 0 HB2 GLU A 40 -14.739 -9.847 0.457 1.00 75.45 H new ATOM 0 HB3 GLU A 40 -14.432 -8.122 0.494 1.00 75.45 H new ATOM 0 HG2 GLU A 40 -16.757 -9.227 -0.359 1.00 32.14 H new ATOM 0 HG3 GLU A 40 -16.187 -7.646 -0.855 1.00 32.14 H new ATOM 617 N ALA A 41 -11.794 -9.210 0.654 1.00 63.55 N ATOM 618 CA ALA A 41 -10.595 -8.792 1.369 1.00 13.35 C ATOM 619 C ALA A 41 -9.447 -8.517 0.405 1.00 33.55 C ATOM 620 O ALA A 41 -8.903 -7.414 0.368 1.00 63.11 O ATOM 621 CB ALA A 41 -10.192 -9.848 2.387 1.00 45.31 C ATOM 0 H ALA A 41 -12.295 -9.986 1.087 1.00 63.55 H new ATOM 0 HA ALA A 41 -10.821 -7.864 1.895 1.00 13.35 H new ATOM 0 HB1 ALA A 41 -9.295 -9.522 2.913 1.00 45.31 H new ATOM 0 HB2 ALA A 41 -11.001 -9.991 3.103 1.00 45.31 H new ATOM 0 HB3 ALA A 41 -9.991 -10.789 1.875 1.00 45.31 H new ATOM 627 N LYS A 42 -9.080 -9.529 -0.373 1.00 70.44 N ATOM 628 CA LYS A 42 -7.995 -9.399 -1.340 1.00 52.44 C ATOM 629 C LYS A 42 -8.161 -8.135 -2.176 1.00 43.14 C ATOM 630 O LYS A 42 -7.225 -7.352 -2.328 1.00 22.50 O ATOM 631 CB LYS A 42 -7.949 -10.626 -2.254 1.00 1.14 C ATOM 632 CG LYS A 42 -7.371 -11.861 -1.586 1.00 12.33 C ATOM 633 CD LYS A 42 -7.586 -13.105 -2.431 1.00 14.33 C ATOM 634 CE LYS A 42 -8.787 -13.904 -1.950 1.00 63.20 C ATOM 635 NZ LYS A 42 -8.484 -15.359 -1.857 1.00 21.32 N ATOM 0 H LYS A 42 -9.518 -10.450 -0.353 1.00 70.44 H new ATOM 0 HA LYS A 42 -7.057 -9.329 -0.789 1.00 52.44 H new ATOM 0 HB2 LYS A 42 -8.958 -10.849 -2.600 1.00 1.14 H new ATOM 0 HB3 LYS A 42 -7.355 -10.389 -3.137 1.00 1.14 H new ATOM 0 HG2 LYS A 42 -6.304 -11.717 -1.414 1.00 12.33 H new ATOM 0 HG3 LYS A 42 -7.836 -11.999 -0.610 1.00 12.33 H new ATOM 0 HD2 LYS A 42 -7.732 -12.818 -3.472 1.00 14.33 H new ATOM 0 HD3 LYS A 42 -6.694 -13.730 -2.394 1.00 14.33 H new ATOM 0 HE2 LYS A 42 -9.101 -13.535 -0.973 1.00 63.20 H new ATOM 0 HE3 LYS A 42 -9.623 -13.750 -2.633 1.00 63.20 H new ATOM 0 HZ1 LYS A 42 -9.317 -15.865 -1.494 1.00 21.32 H new ATOM 0 HZ2 LYS A 42 -8.242 -15.724 -2.800 1.00 21.32 H new ATOM 0 HZ3 LYS A 42 -7.681 -15.506 -1.212 1.00 21.32 H new ATOM 649 N ASN A 43 -9.361 -7.941 -2.717 1.00 65.30 N ATOM 650 CA ASN A 43 -9.649 -6.770 -3.538 1.00 15.20 C ATOM 651 C ASN A 43 -9.307 -5.486 -2.790 1.00 43.45 C ATOM 652 O ASN A 43 -8.553 -4.648 -3.285 1.00 45.31 O ATOM 653 CB ASN A 43 -11.123 -6.759 -3.948 1.00 71.54 C ATOM 654 CG ASN A 43 -11.622 -5.365 -4.275 1.00 71.25 C ATOM 655 OD1 ASN A 43 -10.835 -4.465 -4.564 1.00 10.11 O ATOM 656 ND2 ASN A 43 -12.937 -5.183 -4.230 1.00 62.41 N ATOM 0 H ASN A 43 -10.148 -8.579 -2.601 1.00 65.30 H new ATOM 0 HA ASN A 43 -9.031 -6.823 -4.434 1.00 15.20 H new ATOM 0 HB2 ASN A 43 -11.261 -7.404 -4.816 1.00 71.54 H new ATOM 0 HB3 ASN A 43 -11.725 -7.177 -3.141 1.00 71.54 H new ATOM 0 HD21 ASN A 43 -13.333 -4.267 -4.440 1.00 62.41 H new ATOM 0 HD22 ASN A 43 -13.551 -5.960 -3.985 1.00 62.41 H new ATOM 663 N TYR A 44 -9.869 -5.336 -1.596 1.00 13.44 N ATOM 664 CA TYR A 44 -9.627 -4.152 -0.780 1.00 13.24 C ATOM 665 C TYR A 44 -8.131 -3.889 -0.632 1.00 4.11 C ATOM 666 O TYR A 44 -7.684 -2.741 -0.666 1.00 70.34 O ATOM 667 CB TYR A 44 -10.265 -4.318 0.601 1.00 63.30 C ATOM 668 CG TYR A 44 -11.772 -4.194 0.589 1.00 4.52 C ATOM 669 CD1 TYR A 44 -12.389 -3.024 0.163 1.00 54.44 C ATOM 670 CD2 TYR A 44 -12.578 -5.247 1.003 1.00 62.05 C ATOM 671 CE1 TYR A 44 -13.766 -2.905 0.152 1.00 73.41 C ATOM 672 CE2 TYR A 44 -13.956 -5.138 0.994 1.00 30.41 C ATOM 673 CZ TYR A 44 -14.545 -3.966 0.569 1.00 51.45 C ATOM 674 OH TYR A 44 -15.916 -3.854 0.557 1.00 11.14 O ATOM 0 H TYR A 44 -10.496 -6.020 -1.171 1.00 13.44 H new ATOM 0 HA TYR A 44 -10.081 -3.298 -1.282 1.00 13.24 H new ATOM 0 HB2 TYR A 44 -9.992 -5.293 1.004 1.00 63.30 H new ATOM 0 HB3 TYR A 44 -9.852 -3.568 1.276 1.00 63.30 H new ATOM 0 HD1 TYR A 44 -11.782 -2.193 -0.165 1.00 54.44 H new ATOM 0 HD2 TYR A 44 -12.120 -6.166 1.338 1.00 62.05 H new ATOM 0 HE1 TYR A 44 -14.230 -1.988 -0.181 1.00 73.41 H new ATOM 0 HE2 TYR A 44 -14.568 -5.967 1.318 1.00 30.41 H new ATOM 0 HH TYR A 44 -16.315 -4.689 0.879 1.00 11.14 H new ATOM 684 N TYR A 45 -7.362 -4.960 -0.468 1.00 42.53 N ATOM 685 CA TYR A 45 -5.917 -4.847 -0.314 1.00 2.34 C ATOM 686 C TYR A 45 -5.268 -4.352 -1.603 1.00 50.14 C ATOM 687 O TYR A 45 -4.526 -3.370 -1.602 1.00 14.34 O ATOM 688 CB TYR A 45 -5.319 -6.197 0.086 1.00 11.55 C ATOM 689 CG TYR A 45 -5.595 -6.579 1.522 1.00 34.13 C ATOM 690 CD1 TYR A 45 -5.394 -5.670 2.554 1.00 63.24 C ATOM 691 CD2 TYR A 45 -6.053 -7.850 1.848 1.00 20.15 C ATOM 692 CE1 TYR A 45 -5.644 -6.015 3.869 1.00 60.12 C ATOM 693 CE2 TYR A 45 -6.306 -8.204 3.160 1.00 2.53 C ATOM 694 CZ TYR A 45 -6.099 -7.283 4.166 1.00 40.03 C ATOM 695 OH TYR A 45 -6.351 -7.632 5.473 1.00 31.34 O ATOM 0 H TYR A 45 -7.716 -5.916 -0.438 1.00 42.53 H new ATOM 0 HA TYR A 45 -5.717 -4.121 0.474 1.00 2.34 H new ATOM 0 HB2 TYR A 45 -5.718 -6.971 -0.570 1.00 11.55 H new ATOM 0 HB3 TYR A 45 -4.241 -6.169 -0.073 1.00 11.55 H new ATOM 0 HD1 TYR A 45 -5.036 -4.677 2.325 1.00 63.24 H new ATOM 0 HD2 TYR A 45 -6.214 -8.574 1.063 1.00 20.15 H new ATOM 0 HE1 TYR A 45 -5.484 -5.296 4.659 1.00 60.12 H new ATOM 0 HE2 TYR A 45 -6.663 -9.195 3.396 1.00 2.53 H new ATOM 0 HH TYR A 45 -6.666 -8.559 5.509 1.00 31.34 H new ATOM 705 N LYS A 46 -5.555 -5.039 -2.704 1.00 42.12 N ATOM 706 CA LYS A 46 -5.003 -4.670 -4.002 1.00 61.21 C ATOM 707 C LYS A 46 -5.273 -3.201 -4.311 1.00 73.41 C ATOM 708 O LYS A 46 -4.628 -2.612 -5.177 1.00 23.53 O ATOM 709 CB LYS A 46 -5.599 -5.552 -5.101 1.00 74.41 C ATOM 710 CG LYS A 46 -4.655 -6.635 -5.591 1.00 24.51 C ATOM 711 CD LYS A 46 -5.278 -7.457 -6.708 1.00 43.24 C ATOM 712 CE LYS A 46 -4.820 -8.906 -6.656 1.00 62.13 C ATOM 713 NZ LYS A 46 -5.844 -9.831 -7.218 1.00 31.00 N ATOM 0 H LYS A 46 -6.167 -5.855 -2.723 1.00 42.12 H new ATOM 0 HA LYS A 46 -3.924 -4.822 -3.967 1.00 61.21 H new ATOM 0 HB2 LYS A 46 -6.510 -6.018 -4.727 1.00 74.41 H new ATOM 0 HB3 LYS A 46 -5.886 -4.923 -5.944 1.00 74.41 H new ATOM 0 HG2 LYS A 46 -3.731 -6.179 -5.946 1.00 24.51 H new ATOM 0 HG3 LYS A 46 -4.390 -7.290 -4.761 1.00 24.51 H new ATOM 0 HD2 LYS A 46 -6.364 -7.415 -6.630 1.00 43.24 H new ATOM 0 HD3 LYS A 46 -5.011 -7.024 -7.672 1.00 43.24 H new ATOM 0 HE2 LYS A 46 -3.889 -9.013 -7.213 1.00 62.13 H new ATOM 0 HE3 LYS A 46 -4.608 -9.183 -5.623 1.00 62.13 H new ATOM 0 HZ1 LYS A 46 -5.495 -10.809 -7.165 1.00 31.00 H new ATOM 0 HZ2 LYS A 46 -6.725 -9.748 -6.671 1.00 31.00 H new ATOM 0 HZ3 LYS A 46 -6.028 -9.583 -8.211 1.00 31.00 H new ATOM 727 N GLN A 47 -6.230 -2.617 -3.596 1.00 25.23 N ATOM 728 CA GLN A 47 -6.584 -1.216 -3.795 1.00 22.24 C ATOM 729 C GLN A 47 -5.773 -0.315 -2.869 1.00 42.20 C ATOM 730 O GLN A 47 -5.260 0.723 -3.289 1.00 55.34 O ATOM 731 CB GLN A 47 -8.079 -1.007 -3.552 1.00 24.13 C ATOM 732 CG GLN A 47 -8.965 -1.913 -4.392 1.00 1.43 C ATOM 733 CD GLN A 47 -9.904 -1.136 -5.295 1.00 13.25 C ATOM 734 OE1 GLN A 47 -9.704 0.054 -5.540 1.00 53.15 O ATOM 735 NE2 GLN A 47 -10.934 -1.808 -5.795 1.00 43.43 N ATOM 0 H GLN A 47 -6.773 -3.092 -2.875 1.00 25.23 H new ATOM 0 HA GLN A 47 -6.352 -0.950 -4.826 1.00 22.24 H new ATOM 0 HB2 GLN A 47 -8.295 -1.178 -2.497 1.00 24.13 H new ATOM 0 HB3 GLN A 47 -8.331 0.032 -3.764 1.00 24.13 H new ATOM 0 HG2 GLN A 47 -8.338 -2.565 -5.000 1.00 1.43 H new ATOM 0 HG3 GLN A 47 -9.549 -2.556 -3.734 1.00 1.43 H new ATOM 0 HE21 GLN A 47 -11.060 -2.794 -5.565 1.00 43.43 H new ATOM 0 HE22 GLN A 47 -11.599 -1.339 -6.410 1.00 43.43 H new ATOM 744 N GLY A 48 -5.664 -0.715 -1.606 1.00 11.01 N ATOM 745 CA GLY A 48 -4.917 0.068 -0.642 1.00 11.24 C ATOM 746 C GLY A 48 -3.442 0.157 -0.983 1.00 44.41 C ATOM 747 O GLY A 48 -2.836 1.223 -0.872 1.00 25.33 O ATOM 0 H GLY A 48 -6.081 -1.568 -1.234 1.00 11.01 H new ATOM 0 HA2 GLY A 48 -5.336 1.073 -0.592 1.00 11.24 H new ATOM 0 HA3 GLY A 48 -5.032 -0.375 0.347 1.00 11.24 H new ATOM 751 N ILE A 49 -2.865 -0.963 -1.399 1.00 61.41 N ATOM 752 CA ILE A 49 -1.453 -1.008 -1.758 1.00 12.15 C ATOM 753 C ILE A 49 -1.111 0.072 -2.779 1.00 13.31 C ATOM 754 O ILE A 49 -0.250 0.917 -2.540 1.00 41.51 O ATOM 755 CB ILE A 49 -1.058 -2.383 -2.330 1.00 44.11 C ATOM 756 CG1 ILE A 49 -0.956 -3.417 -1.208 1.00 33.23 C ATOM 757 CG2 ILE A 49 0.255 -2.284 -3.090 1.00 3.03 C ATOM 758 CD1 ILE A 49 -1.866 -4.609 -1.397 1.00 4.11 C ATOM 0 H ILE A 49 -3.353 -1.853 -1.496 1.00 61.41 H new ATOM 0 HA ILE A 49 -0.890 -0.831 -0.842 1.00 12.15 H new ATOM 0 HB ILE A 49 -1.833 -2.706 -3.025 1.00 44.11 H new ATOM 0 HG12 ILE A 49 0.075 -3.765 -1.139 1.00 33.23 H new ATOM 0 HG13 ILE A 49 -1.194 -2.936 -0.259 1.00 33.23 H new ATOM 0 HG21 ILE A 49 0.520 -3.264 -3.488 1.00 3.03 H new ATOM 0 HG22 ILE A 49 0.147 -1.576 -3.912 1.00 3.03 H new ATOM 0 HG23 ILE A 49 1.040 -1.941 -2.416 1.00 3.03 H new ATOM 0 HD11 ILE A 49 -1.739 -5.299 -0.563 1.00 4.11 H new ATOM 0 HD12 ILE A 49 -2.902 -4.273 -1.436 1.00 4.11 H new ATOM 0 HD13 ILE A 49 -1.614 -5.115 -2.329 1.00 4.11 H new ATOM 770 N GLY A 50 -1.794 0.038 -3.919 1.00 3.14 N ATOM 771 CA GLY A 50 -1.550 1.020 -4.959 1.00 53.30 C ATOM 772 C GLY A 50 -1.817 2.437 -4.493 1.00 40.50 C ATOM 773 O GLY A 50 -1.418 3.400 -5.149 1.00 14.31 O ATOM 0 H GLY A 50 -2.512 -0.652 -4.141 1.00 3.14 H new ATOM 0 HA2 GLY A 50 -0.516 0.940 -5.294 1.00 53.30 H new ATOM 0 HA3 GLY A 50 -2.182 0.799 -5.819 1.00 53.30 H new ATOM 777 N HIS A 51 -2.497 2.568 -3.358 1.00 71.31 N ATOM 778 CA HIS A 51 -2.819 3.878 -2.805 1.00 23.14 C ATOM 779 C HIS A 51 -1.751 4.325 -1.810 1.00 43.22 C ATOM 780 O HIS A 51 -1.431 5.510 -1.718 1.00 21.02 O ATOM 781 CB HIS A 51 -4.187 3.846 -2.122 1.00 24.41 C ATOM 782 CG HIS A 51 -5.316 4.226 -3.028 1.00 44.44 C ATOM 783 ND1 HIS A 51 -5.334 5.395 -3.759 1.00 3.01 N ATOM 784 CD2 HIS A 51 -6.472 3.585 -3.321 1.00 13.44 C ATOM 785 CE1 HIS A 51 -6.451 5.459 -4.460 1.00 74.14 C ATOM 786 NE2 HIS A 51 -7.161 4.371 -4.211 1.00 22.44 N ATOM 0 H HIS A 51 -2.836 1.782 -2.803 1.00 71.31 H new ATOM 0 HA HIS A 51 -2.849 4.594 -3.626 1.00 23.14 H new ATOM 0 HB2 HIS A 51 -4.366 2.844 -1.732 1.00 24.41 H new ATOM 0 HB3 HIS A 51 -4.174 4.523 -1.268 1.00 24.41 H new ATOM 0 HD2 HIS A 51 -6.793 2.632 -2.927 1.00 13.44 H new ATOM 0 HE1 HIS A 51 -6.736 6.262 -5.123 1.00 74.14 H new ATOM 0 HE2 HIS A 51 -8.072 4.152 -4.614 1.00 22.44 H new ATOM 795 N LEU A 52 -1.204 3.368 -1.068 1.00 71.05 N ATOM 796 CA LEU A 52 -0.173 3.663 -0.078 1.00 65.13 C ATOM 797 C LEU A 52 1.100 4.162 -0.752 1.00 14.00 C ATOM 798 O LEU A 52 1.675 5.172 -0.346 1.00 44.32 O ATOM 799 CB LEU A 52 0.131 2.417 0.756 1.00 0.14 C ATOM 800 CG LEU A 52 -0.997 1.922 1.661 1.00 2.41 C ATOM 801 CD1 LEU A 52 -0.721 0.504 2.131 1.00 54.15 C ATOM 802 CD2 LEU A 52 -1.175 2.856 2.850 1.00 74.41 C ATOM 0 H LEU A 52 -1.457 2.382 -1.133 1.00 71.05 H new ATOM 0 HA LEU A 52 -0.546 4.449 0.578 1.00 65.13 H new ATOM 0 HB2 LEU A 52 0.406 1.609 0.078 1.00 0.14 H new ATOM 0 HB3 LEU A 52 1.003 2.624 1.376 1.00 0.14 H new ATOM 0 HG LEU A 52 -1.923 1.917 1.086 1.00 2.41 H new ATOM 0 HD11 LEU A 52 -1.535 0.169 2.774 1.00 54.15 H new ATOM 0 HD12 LEU A 52 -0.645 -0.157 1.268 1.00 54.15 H new ATOM 0 HD13 LEU A 52 0.215 0.481 2.689 1.00 54.15 H new ATOM 0 HD21 LEU A 52 -1.982 2.488 3.484 1.00 74.41 H new ATOM 0 HD22 LEU A 52 -0.250 2.893 3.425 1.00 74.41 H new ATOM 0 HD23 LEU A 52 -1.421 3.856 2.493 1.00 74.41 H new ATOM 814 N LEU A 53 1.536 3.448 -1.786 1.00 34.01 N ATOM 815 CA LEU A 53 2.741 3.820 -2.517 1.00 20.41 C ATOM 816 C LEU A 53 2.597 5.206 -3.137 1.00 1.31 C ATOM 817 O LEU A 53 3.562 5.967 -3.212 1.00 1.31 O ATOM 818 CB LEU A 53 3.036 2.789 -3.610 1.00 13.24 C ATOM 819 CG LEU A 53 3.397 1.385 -3.126 1.00 73.50 C ATOM 820 CD1 LEU A 53 3.255 0.377 -4.257 1.00 54.44 C ATOM 821 CD2 LEU A 53 4.812 1.361 -2.566 1.00 22.21 C ATOM 0 H LEU A 53 1.072 2.609 -2.136 1.00 34.01 H new ATOM 0 HA LEU A 53 3.572 3.843 -1.811 1.00 20.41 H new ATOM 0 HB2 LEU A 53 2.162 2.715 -4.258 1.00 13.24 H new ATOM 0 HB3 LEU A 53 3.856 3.163 -4.223 1.00 13.24 H new ATOM 0 HG LEU A 53 2.706 1.108 -2.330 1.00 73.50 H new ATOM 0 HD11 LEU A 53 3.516 -0.617 -3.894 1.00 54.44 H new ATOM 0 HD12 LEU A 53 2.225 0.374 -4.614 1.00 54.44 H new ATOM 0 HD13 LEU A 53 3.922 0.651 -5.075 1.00 54.44 H new ATOM 0 HD21 LEU A 53 5.052 0.353 -2.226 1.00 22.21 H new ATOM 0 HD22 LEU A 53 5.516 1.659 -3.343 1.00 22.21 H new ATOM 0 HD23 LEU A 53 4.883 2.053 -1.727 1.00 22.21 H new ATOM 833 N ARG A 54 1.385 5.528 -3.577 1.00 3.13 N ATOM 834 CA ARG A 54 1.114 6.823 -4.188 1.00 44.23 C ATOM 835 C ARG A 54 1.627 7.959 -3.308 1.00 52.14 C ATOM 836 O ARG A 54 1.994 9.024 -3.801 1.00 3.15 O ATOM 837 CB ARG A 54 -0.387 6.991 -4.434 1.00 43.40 C ATOM 838 CG ARG A 54 -0.747 8.288 -5.142 1.00 61.04 C ATOM 839 CD ARG A 54 -1.341 8.025 -6.517 1.00 32.43 C ATOM 840 NE ARG A 54 -2.318 6.941 -6.493 1.00 52.25 N ATOM 841 CZ ARG A 54 -2.852 6.407 -7.586 1.00 4.13 C ATOM 842 NH1 ARG A 54 -2.501 6.855 -8.784 1.00 73.23 N ATOM 843 NH2 ARG A 54 -3.735 5.424 -7.483 1.00 41.15 N ATOM 0 H ARG A 54 0.576 4.910 -3.522 1.00 3.13 H new ATOM 0 HA ARG A 54 1.638 6.862 -5.143 1.00 44.23 H new ATOM 0 HB2 ARG A 54 -0.745 6.151 -5.029 1.00 43.40 H new ATOM 0 HB3 ARG A 54 -0.910 6.951 -3.478 1.00 43.40 H new ATOM 0 HG2 ARG A 54 -1.460 8.848 -4.537 1.00 61.04 H new ATOM 0 HG3 ARG A 54 0.143 8.909 -5.242 1.00 61.04 H new ATOM 0 HD2 ARG A 54 -1.817 8.934 -6.886 1.00 32.43 H new ATOM 0 HD3 ARG A 54 -0.542 7.777 -7.216 1.00 32.43 H new ATOM 0 HE ARG A 54 -2.607 6.573 -5.587 1.00 52.25 H new ATOM 0 HH11 ARG A 54 -1.820 7.610 -8.867 1.00 73.23 H new ATOM 0 HH12 ARG A 54 -2.912 6.444 -9.623 1.00 73.23 H new ATOM 0 HH21 ARG A 54 -4.006 5.076 -6.563 1.00 41.15 H new ATOM 0 HH22 ARG A 54 -4.144 5.015 -8.323 1.00 41.15 H new ATOM 857 N GLY A 55 1.648 7.724 -1.999 1.00 73.25 N ATOM 858 CA GLY A 55 2.117 8.734 -1.071 1.00 13.20 C ATOM 859 C GLY A 55 3.616 8.678 -0.859 1.00 24.41 C ATOM 860 O GLY A 55 4.278 9.713 -0.781 1.00 4.41 O ATOM 0 H GLY A 55 1.348 6.851 -1.566 1.00 73.25 H new ATOM 0 HA2 GLY A 55 1.843 9.721 -1.444 1.00 13.20 H new ATOM 0 HA3 GLY A 55 1.613 8.604 -0.113 1.00 13.20 H new ATOM 864 N ILE A 56 4.154 7.467 -0.766 1.00 44.43 N ATOM 865 CA ILE A 56 5.586 7.280 -0.563 1.00 52.51 C ATOM 866 C ILE A 56 6.361 7.540 -1.851 1.00 74.30 C ATOM 867 O ILE A 56 7.591 7.607 -1.843 1.00 22.22 O ATOM 868 CB ILE A 56 5.902 5.859 -0.063 1.00 1.55 C ATOM 869 CG1 ILE A 56 5.001 5.497 1.119 1.00 2.55 C ATOM 870 CG2 ILE A 56 7.369 5.750 0.329 1.00 54.03 C ATOM 871 CD1 ILE A 56 4.478 4.080 1.068 1.00 40.33 C ATOM 0 H ILE A 56 3.620 6.600 -0.828 1.00 44.43 H new ATOM 0 HA ILE A 56 5.895 7.999 0.195 1.00 52.51 H new ATOM 0 HB ILE A 56 5.708 5.154 -0.871 1.00 1.55 H new ATOM 0 HG12 ILE A 56 5.557 5.637 2.046 1.00 2.55 H new ATOM 0 HG13 ILE A 56 4.157 6.186 1.147 1.00 2.55 H new ATOM 0 HG21 ILE A 56 7.578 4.740 0.681 1.00 54.03 H new ATOM 0 HG22 ILE A 56 7.994 5.969 -0.537 1.00 54.03 H new ATOM 0 HG23 ILE A 56 7.587 6.463 1.124 1.00 54.03 H new ATOM 0 HD11 ILE A 56 3.847 3.894 1.937 1.00 40.33 H new ATOM 0 HD12 ILE A 56 3.894 3.940 0.159 1.00 40.33 H new ATOM 0 HD13 ILE A 56 5.316 3.383 1.072 1.00 40.33 H new ATOM 883 N SER A 57 5.634 7.684 -2.954 1.00 24.24 N ATOM 884 CA SER A 57 6.256 7.935 -4.250 1.00 72.44 C ATOM 885 C SER A 57 5.929 9.341 -4.747 1.00 74.44 C ATOM 886 O SER A 57 5.503 9.523 -5.887 1.00 43.42 O ATOM 887 CB SER A 57 5.786 6.898 -5.272 1.00 64.12 C ATOM 888 OG SER A 57 6.665 6.841 -6.382 1.00 71.22 O ATOM 0 H SER A 57 4.616 7.631 -2.977 1.00 24.24 H new ATOM 0 HA SER A 57 7.336 7.854 -4.130 1.00 72.44 H new ATOM 0 HB2 SER A 57 5.728 5.917 -4.799 1.00 64.12 H new ATOM 0 HB3 SER A 57 4.781 7.148 -5.612 1.00 64.12 H new ATOM 0 HG SER A 57 6.740 7.731 -6.786 1.00 71.22 H new ATOM 894 N ILE A 58 6.131 10.328 -3.883 1.00 0.33 N ATOM 895 CA ILE A 58 5.860 11.716 -4.232 1.00 1.50 C ATOM 896 C ILE A 58 7.129 12.425 -4.694 1.00 1.42 C ATOM 897 O ILE A 58 7.507 12.345 -5.863 1.00 41.52 O ATOM 898 CB ILE A 58 5.257 12.489 -3.044 1.00 62.13 C ATOM 899 CG1 ILE A 58 3.826 12.020 -2.777 1.00 73.02 C ATOM 900 CG2 ILE A 58 5.286 13.985 -3.317 1.00 14.02 C ATOM 901 CD1 ILE A 58 2.848 12.413 -3.861 1.00 15.30 C ATOM 0 H ILE A 58 6.482 10.192 -2.935 1.00 0.33 H new ATOM 0 HA ILE A 58 5.138 11.700 -5.048 1.00 1.50 H new ATOM 0 HB ILE A 58 5.857 12.289 -2.157 1.00 62.13 H new ATOM 0 HG12 ILE A 58 3.822 10.935 -2.671 1.00 73.02 H new ATOM 0 HG13 ILE A 58 3.488 12.434 -1.827 1.00 73.02 H new ATOM 0 HG21 ILE A 58 4.857 14.518 -2.469 1.00 14.02 H new ATOM 0 HG22 ILE A 58 6.317 14.308 -3.465 1.00 14.02 H new ATOM 0 HG23 ILE A 58 4.706 14.203 -4.214 1.00 14.02 H new ATOM 0 HD11 ILE A 58 1.854 12.047 -3.604 1.00 15.30 H new ATOM 0 HD12 ILE A 58 2.823 13.499 -3.952 1.00 15.30 H new ATOM 0 HD13 ILE A 58 3.161 11.977 -4.809 1.00 15.30 H new ATOM 1060 N TRP A 70 5.908 20.149 6.717 1.00 43.44 N ATOM 1061 CA TRP A 70 6.346 18.875 6.162 1.00 72.23 C ATOM 1062 C TRP A 70 6.536 17.838 7.264 1.00 61.51 C ATOM 1063 O TRP A 70 6.709 16.651 6.987 1.00 63.13 O ATOM 1064 CB TRP A 70 7.651 19.056 5.384 1.00 70.22 C ATOM 1065 CG TRP A 70 7.445 19.568 3.991 1.00 22.12 C ATOM 1066 CD1 TRP A 70 7.413 20.875 3.596 1.00 64.43 C ATOM 1067 CD2 TRP A 70 7.243 18.785 2.811 1.00 32.41 C ATOM 1068 NE1 TRP A 70 7.201 20.950 2.239 1.00 22.01 N ATOM 1069 CE2 TRP A 70 7.095 19.681 1.735 1.00 64.40 C ATOM 1070 CE3 TRP A 70 7.175 17.412 2.557 1.00 65.45 C ATOM 1071 CZ2 TRP A 70 6.882 19.248 0.428 1.00 53.31 C ATOM 1072 CZ3 TRP A 70 6.963 16.983 1.259 1.00 1.40 C ATOM 1073 CH2 TRP A 70 6.818 17.899 0.209 1.00 20.51 C ATOM 0 HA TRP A 70 5.573 18.518 5.482 1.00 72.23 H new ATOM 0 HB2 TRP A 70 8.296 19.748 5.926 1.00 70.22 H new ATOM 0 HB3 TRP A 70 8.174 18.101 5.339 1.00 70.22 H new ATOM 0 HD1 TRP A 70 7.536 21.724 4.252 1.00 64.43 H new ATOM 0 HE1 TRP A 70 7.134 21.811 1.696 1.00 22.01 H new ATOM 0 HE3 TRP A 70 7.286 16.699 3.360 1.00 65.45 H new ATOM 0 HZ2 TRP A 70 6.771 19.952 -0.383 1.00 53.31 H new ATOM 0 HZ3 TRP A 70 6.908 15.924 1.052 1.00 1.40 H new ATOM 0 HH2 TRP A 70 6.652 17.533 -0.793 1.00 20.51 H new ATOM 1084 N GLU A 71 6.503 18.294 8.512 1.00 61.54 N ATOM 1085 CA GLU A 71 6.671 17.404 9.654 1.00 23.33 C ATOM 1086 C GLU A 71 5.576 16.342 9.684 1.00 60.10 C ATOM 1087 O GLU A 71 5.855 15.144 9.612 1.00 23.31 O ATOM 1088 CB GLU A 71 6.657 18.204 10.958 1.00 31.43 C ATOM 1089 CG GLU A 71 7.737 17.783 11.941 1.00 11.53 C ATOM 1090 CD GLU A 71 7.205 17.606 13.350 1.00 52.54 C ATOM 1091 OE1 GLU A 71 7.217 16.461 13.849 1.00 13.33 O ATOM 1092 OE2 GLU A 71 6.777 18.612 13.956 1.00 62.31 O ATOM 0 H GLU A 71 6.362 19.274 8.758 1.00 61.54 H new ATOM 0 HA GLU A 71 7.634 16.904 9.553 1.00 23.33 H new ATOM 0 HB2 GLU A 71 6.780 19.262 10.727 1.00 31.43 H new ATOM 0 HB3 GLU A 71 5.682 18.093 11.432 1.00 31.43 H new ATOM 0 HG2 GLU A 71 8.184 16.847 11.605 1.00 11.53 H new ATOM 0 HG3 GLU A 71 8.530 18.531 11.947 1.00 11.53 H new ATOM 1100 N SER A 72 4.329 16.789 9.790 1.00 30.41 N ATOM 1101 CA SER A 72 3.192 15.878 9.833 1.00 43.41 C ATOM 1102 C SER A 72 3.083 15.081 8.536 1.00 1.22 C ATOM 1103 O SER A 72 2.589 13.955 8.527 1.00 1.10 O ATOM 1104 CB SER A 72 1.897 16.656 10.076 1.00 52.13 C ATOM 1105 OG SER A 72 0.841 15.786 10.447 1.00 12.43 O ATOM 0 H SER A 72 4.081 17.777 9.848 1.00 30.41 H new ATOM 0 HA SER A 72 3.349 15.180 10.656 1.00 43.41 H new ATOM 0 HB2 SER A 72 2.055 17.396 10.861 1.00 52.13 H new ATOM 0 HB3 SER A 72 1.622 17.202 9.174 1.00 52.13 H new ATOM 0 HG SER A 72 0.025 16.308 10.598 1.00 12.43 H new ATOM 1111 N ALA A 73 3.550 15.677 7.443 1.00 12.05 N ATOM 1112 CA ALA A 73 3.509 15.023 6.141 1.00 71.21 C ATOM 1113 C ALA A 73 4.523 13.887 6.064 1.00 25.51 C ATOM 1114 O ALA A 73 4.320 12.907 5.347 1.00 22.51 O ATOM 1115 CB ALA A 73 3.763 16.037 5.035 1.00 60.34 C ATOM 0 H ALA A 73 3.961 16.611 7.434 1.00 12.05 H new ATOM 0 HA ALA A 73 2.515 14.596 6.007 1.00 71.21 H new ATOM 0 HB1 ALA A 73 3.730 15.536 4.067 1.00 60.34 H new ATOM 0 HB2 ALA A 73 2.997 16.812 5.069 1.00 60.34 H new ATOM 0 HB3 ALA A 73 4.744 16.490 5.175 1.00 60.34 H new ATOM 1121 N ARG A 74 5.618 14.025 6.806 1.00 51.51 N ATOM 1122 CA ARG A 74 6.665 13.012 6.819 1.00 74.12 C ATOM 1123 C ARG A 74 6.356 11.925 7.845 1.00 31.24 C ATOM 1124 O ARG A 74 6.876 10.812 7.759 1.00 72.02 O ATOM 1125 CB ARG A 74 8.019 13.651 7.131 1.00 24.01 C ATOM 1126 CG ARG A 74 8.834 13.986 5.891 1.00 50.23 C ATOM 1127 CD ARG A 74 9.997 14.907 6.223 1.00 45.13 C ATOM 1128 NE ARG A 74 11.287 14.250 6.029 1.00 51.31 N ATOM 1129 CZ ARG A 74 12.451 14.890 6.067 1.00 41.25 C ATOM 1130 NH1 ARG A 74 12.486 16.197 6.289 1.00 71.31 N ATOM 1131 NH2 ARG A 74 13.583 14.222 5.883 1.00 3.31 N ATOM 0 H ARG A 74 5.802 14.829 7.406 1.00 51.51 H new ATOM 0 HA ARG A 74 6.706 12.555 5.830 1.00 74.12 H new ATOM 0 HB2 ARG A 74 7.857 14.562 7.707 1.00 24.01 H new ATOM 0 HB3 ARG A 74 8.594 12.974 7.762 1.00 24.01 H new ATOM 0 HG2 ARG A 74 9.212 13.067 5.443 1.00 50.23 H new ATOM 0 HG3 ARG A 74 8.192 14.461 5.149 1.00 50.23 H new ATOM 0 HD2 ARG A 74 9.945 15.797 5.596 1.00 45.13 H new ATOM 0 HD3 ARG A 74 9.912 15.241 7.257 1.00 45.13 H new ATOM 0 HE ARG A 74 11.295 13.245 5.855 1.00 51.31 H new ATOM 0 HH11 ARG A 74 11.618 16.714 6.431 1.00 71.31 H new ATOM 0 HH12 ARG A 74 13.381 16.686 6.318 1.00 71.31 H new ATOM 0 HH21 ARG A 74 13.560 13.217 5.712 1.00 3.31 H new ATOM 0 HH22 ARG A 74 14.476 14.714 5.912 1.00 3.31 H new ATOM 1145 N GLN A 75 5.508 12.256 8.814 1.00 32.20 N ATOM 1146 CA GLN A 75 5.132 11.309 9.857 1.00 73.43 C ATOM 1147 C GLN A 75 4.056 10.349 9.358 1.00 22.04 C ATOM 1148 O GLN A 75 4.022 9.183 9.749 1.00 51.23 O ATOM 1149 CB GLN A 75 4.633 12.053 11.097 1.00 20.23 C ATOM 1150 CG GLN A 75 5.745 12.711 11.898 1.00 53.42 C ATOM 1151 CD GLN A 75 5.458 12.728 13.387 1.00 21.12 C ATOM 1152 OE1 GLN A 75 5.687 11.740 14.087 1.00 2.20 O ATOM 1153 NE2 GLN A 75 4.954 13.853 13.881 1.00 51.21 N ATOM 0 H GLN A 75 5.069 13.173 8.898 1.00 32.20 H new ATOM 0 HA GLN A 75 6.016 10.730 10.122 1.00 73.43 H new ATOM 0 HB2 GLN A 75 3.917 12.815 10.790 1.00 20.23 H new ATOM 0 HB3 GLN A 75 4.098 11.354 11.740 1.00 20.23 H new ATOM 0 HG2 GLN A 75 6.680 12.181 11.718 1.00 53.42 H new ATOM 0 HG3 GLN A 75 5.885 13.733 11.547 1.00 53.42 H new ATOM 0 HE21 GLN A 75 4.780 14.647 13.265 1.00 51.21 H new ATOM 0 HE22 GLN A 75 4.741 13.923 14.876 1.00 51.21 H new ATOM 1162 N MET A 76 3.180 10.849 8.493 1.00 22.01 N ATOM 1163 CA MET A 76 2.104 10.035 7.941 1.00 65.20 C ATOM 1164 C MET A 76 2.630 9.096 6.861 1.00 33.44 C ATOM 1165 O MET A 76 2.243 7.930 6.798 1.00 73.34 O ATOM 1166 CB MET A 76 1.005 10.930 7.362 1.00 73.43 C ATOM 1167 CG MET A 76 1.364 11.540 6.017 1.00 2.21 C ATOM 1168 SD MET A 76 -0.004 12.456 5.282 1.00 64.14 S ATOM 1169 CE MET A 76 -0.460 13.530 6.640 1.00 51.42 C ATOM 0 H MET A 76 3.194 11.813 8.160 1.00 22.01 H new ATOM 0 HA MET A 76 1.687 9.433 8.749 1.00 65.20 H new ATOM 0 HB2 MET A 76 0.091 10.346 7.254 1.00 73.43 H new ATOM 0 HB3 MET A 76 0.790 11.731 8.069 1.00 73.43 H new ATOM 0 HG2 MET A 76 2.217 12.207 6.141 1.00 2.21 H new ATOM 0 HG3 MET A 76 1.674 10.749 5.335 1.00 2.21 H new ATOM 0 HE1 MET A 76 -1.056 14.361 6.262 1.00 51.42 H new ATOM 0 HE2 MET A 76 -1.043 12.967 7.369 1.00 51.42 H new ATOM 0 HE3 MET A 76 0.441 13.917 7.116 1.00 51.42 H new ATOM 1179 N GLN A 77 3.518 9.612 6.015 1.00 43.45 N ATOM 1180 CA GLN A 77 4.096 8.818 4.938 1.00 20.32 C ATOM 1181 C GLN A 77 4.697 7.523 5.477 1.00 13.30 C ATOM 1182 O GLN A 77 4.366 6.434 5.011 1.00 14.20 O ATOM 1183 CB GLN A 77 5.169 9.623 4.202 1.00 72.12 C ATOM 1184 CG GLN A 77 4.828 9.904 2.748 1.00 44.21 C ATOM 1185 CD GLN A 77 6.060 10.050 1.877 1.00 72.24 C ATOM 1186 OE1 GLN A 77 7.101 9.450 2.149 1.00 3.32 O ATOM 1187 NE2 GLN A 77 5.948 10.848 0.821 1.00 11.43 N ATOM 0 H GLN A 77 3.852 10.575 6.056 1.00 43.45 H new ATOM 0 HA GLN A 77 3.298 8.564 4.240 1.00 20.32 H new ATOM 0 HB2 GLN A 77 5.321 10.570 4.720 1.00 72.12 H new ATOM 0 HB3 GLN A 77 6.113 9.080 4.247 1.00 72.12 H new ATOM 0 HG2 GLN A 77 4.208 9.095 2.361 1.00 44.21 H new ATOM 0 HG3 GLN A 77 4.235 10.817 2.688 1.00 44.21 H new ATOM 0 HE21 GLN A 77 5.066 11.325 0.634 1.00 11.43 H new ATOM 0 HE22 GLN A 77 6.744 10.983 0.197 1.00 11.43 H new ATOM 1196 N GLN A 78 5.580 7.652 6.463 1.00 10.32 N ATOM 1197 CA GLN A 78 6.226 6.492 7.065 1.00 31.51 C ATOM 1198 C GLN A 78 5.192 5.461 7.506 1.00 10.24 C ATOM 1199 O GLN A 78 5.328 4.271 7.222 1.00 51.43 O ATOM 1200 CB GLN A 78 7.078 6.921 8.260 1.00 31.42 C ATOM 1201 CG GLN A 78 8.367 6.126 8.404 1.00 30.21 C ATOM 1202 CD GLN A 78 9.587 7.015 8.548 1.00 73.21 C ATOM 1203 OE1 GLN A 78 10.229 7.374 7.561 1.00 52.33 O ATOM 1204 NE2 GLN A 78 9.915 7.375 9.784 1.00 52.23 N ATOM 0 H GLN A 78 5.864 8.547 6.861 1.00 10.32 H new ATOM 0 HA GLN A 78 6.870 6.035 6.314 1.00 31.51 H new ATOM 0 HB2 GLN A 78 7.322 7.979 8.161 1.00 31.42 H new ATOM 0 HB3 GLN A 78 6.491 6.814 9.172 1.00 31.42 H new ATOM 0 HG2 GLN A 78 8.292 5.474 9.274 1.00 30.21 H new ATOM 0 HG3 GLN A 78 8.492 5.482 7.533 1.00 30.21 H new ATOM 0 HE21 GLN A 78 9.355 7.055 10.574 1.00 52.23 H new ATOM 0 HE22 GLN A 78 10.727 7.972 9.943 1.00 52.23 H new ATOM 1213 N LYS A 79 4.160 5.925 8.203 1.00 64.42 N ATOM 1214 CA LYS A 79 3.103 5.045 8.683 1.00 50.42 C ATOM 1215 C LYS A 79 2.695 4.045 7.605 1.00 24.10 C ATOM 1216 O LYS A 79 2.704 2.836 7.830 1.00 34.02 O ATOM 1217 CB LYS A 79 1.887 5.865 9.119 1.00 33.25 C ATOM 1218 CG LYS A 79 0.756 5.023 9.685 1.00 50.23 C ATOM 1219 CD LYS A 79 1.125 4.426 11.032 1.00 22.53 C ATOM 1220 CE LYS A 79 -0.042 4.481 12.005 1.00 4.04 C ATOM 1221 NZ LYS A 79 0.413 4.413 13.421 1.00 1.54 N ATOM 0 H LYS A 79 4.034 6.907 8.448 1.00 64.42 H new ATOM 0 HA LYS A 79 3.487 4.492 9.540 1.00 50.42 H new ATOM 0 HB2 LYS A 79 2.199 6.591 9.870 1.00 33.25 H new ATOM 0 HB3 LYS A 79 1.515 6.430 8.264 1.00 33.25 H new ATOM 0 HG2 LYS A 79 -0.138 5.637 9.791 1.00 50.23 H new ATOM 0 HG3 LYS A 79 0.512 4.223 8.986 1.00 50.23 H new ATOM 0 HD2 LYS A 79 1.440 3.391 10.898 1.00 22.53 H new ATOM 0 HD3 LYS A 79 1.974 4.966 11.450 1.00 22.53 H new ATOM 0 HE2 LYS A 79 -0.603 5.402 11.848 1.00 4.04 H new ATOM 0 HE3 LYS A 79 -0.723 3.655 11.802 1.00 4.04 H new ATOM 0 HZ1 LYS A 79 -0.412 4.453 14.053 1.00 1.54 H new ATOM 0 HZ2 LYS A 79 0.926 3.522 13.578 1.00 1.54 H new ATOM 0 HZ3 LYS A 79 1.043 5.216 13.622 1.00 1.54 H new ATOM 1235 N MET A 80 2.337 4.560 6.432 1.00 62.12 N ATOM 1236 CA MET A 80 1.928 3.713 5.318 1.00 33.23 C ATOM 1237 C MET A 80 2.969 2.631 5.048 1.00 35.21 C ATOM 1238 O MET A 80 2.685 1.438 5.166 1.00 44.30 O ATOM 1239 CB MET A 80 1.714 4.555 4.060 1.00 21.53 C ATOM 1240 CG MET A 80 0.535 5.509 4.162 1.00 30.14 C ATOM 1241 SD MET A 80 1.046 7.236 4.255 1.00 55.31 S ATOM 1242 CE MET A 80 1.155 7.651 2.517 1.00 1.13 C ATOM 0 H MET A 80 2.322 5.560 6.229 1.00 62.12 H new ATOM 0 HA MET A 80 0.988 3.231 5.587 1.00 33.23 H new ATOM 0 HB2 MET A 80 2.619 5.128 3.858 1.00 21.53 H new ATOM 0 HB3 MET A 80 1.561 3.891 3.209 1.00 21.53 H new ATOM 0 HG2 MET A 80 -0.114 5.372 3.297 1.00 30.14 H new ATOM 0 HG3 MET A 80 -0.054 5.260 5.045 1.00 30.14 H new ATOM 0 HE1 MET A 80 1.462 8.691 2.410 1.00 1.13 H new ATOM 0 HE2 MET A 80 1.888 7.005 2.034 1.00 1.13 H new ATOM 0 HE3 MET A 80 0.182 7.509 2.047 1.00 1.13 H new ATOM 1252 N LYS A 81 4.176 3.054 4.687 1.00 51.24 N ATOM 1253 CA LYS A 81 5.260 2.121 4.400 1.00 14.51 C ATOM 1254 C LYS A 81 5.251 0.956 5.387 1.00 44.35 C ATOM 1255 O LYS A 81 5.402 -0.200 4.995 1.00 42.23 O ATOM 1256 CB LYS A 81 6.609 2.842 4.461 1.00 33.31 C ATOM 1257 CG LYS A 81 7.360 2.836 3.141 1.00 63.22 C ATOM 1258 CD LYS A 81 8.731 3.478 3.276 1.00 12.22 C ATOM 1259 CE LYS A 81 9.804 2.654 2.580 1.00 15.41 C ATOM 1260 NZ LYS A 81 9.603 2.615 1.106 1.00 3.24 N ATOM 0 H LYS A 81 4.428 4.037 4.586 1.00 51.24 H new ATOM 0 HA LYS A 81 5.110 1.726 3.395 1.00 14.51 H new ATOM 0 HB2 LYS A 81 6.447 3.874 4.773 1.00 33.31 H new ATOM 0 HB3 LYS A 81 7.229 2.372 5.225 1.00 33.31 H new ATOM 0 HG2 LYS A 81 7.471 1.810 2.789 1.00 63.22 H new ATOM 0 HG3 LYS A 81 6.780 3.370 2.389 1.00 63.22 H new ATOM 0 HD2 LYS A 81 8.708 4.481 2.850 1.00 12.22 H new ATOM 0 HD3 LYS A 81 8.981 3.586 4.331 1.00 12.22 H new ATOM 0 HE2 LYS A 81 10.785 3.074 2.802 1.00 15.41 H new ATOM 0 HE3 LYS A 81 9.795 1.638 2.975 1.00 15.41 H new ATOM 0 HZ1 LYS A 81 10.354 2.044 0.668 1.00 3.24 H new ATOM 0 HZ2 LYS A 81 8.677 2.191 0.893 1.00 3.24 H new ATOM 0 HZ3 LYS A 81 9.637 3.582 0.725 1.00 3.24 H new ATOM 1274 N GLU A 82 5.071 1.270 6.666 1.00 3.51 N ATOM 1275 CA GLU A 82 5.040 0.249 7.706 1.00 32.42 C ATOM 1276 C GLU A 82 3.850 -0.686 7.516 1.00 51.42 C ATOM 1277 O GLU A 82 3.987 -1.908 7.583 1.00 2.40 O ATOM 1278 CB GLU A 82 4.977 0.899 9.089 1.00 22.42 C ATOM 1279 CG GLU A 82 6.339 1.104 9.729 1.00 12.14 C ATOM 1280 CD GLU A 82 7.074 -0.202 9.969 1.00 63.35 C ATOM 1281 OE1 GLU A 82 8.321 -0.198 9.920 1.00 2.43 O ATOM 1282 OE2 GLU A 82 6.400 -1.227 10.204 1.00 65.33 O ATOM 0 H GLU A 82 4.944 2.223 7.007 1.00 3.51 H new ATOM 0 HA GLU A 82 5.956 -0.337 7.630 1.00 32.42 H new ATOM 0 HB2 GLU A 82 4.476 1.863 9.005 1.00 22.42 H new ATOM 0 HB3 GLU A 82 4.367 0.278 9.745 1.00 22.42 H new ATOM 0 HG2 GLU A 82 6.945 1.745 9.088 1.00 12.14 H new ATOM 0 HG3 GLU A 82 6.216 1.627 10.677 1.00 12.14 H new ATOM 1290 N THR A 83 2.679 -0.102 7.278 1.00 50.11 N ATOM 1291 CA THR A 83 1.463 -0.881 7.079 1.00 33.15 C ATOM 1292 C THR A 83 1.523 -1.672 5.778 1.00 1.34 C ATOM 1293 O THR A 83 0.793 -2.648 5.599 1.00 60.01 O ATOM 1294 CB THR A 83 0.214 0.021 7.062 1.00 5.35 C ATOM 1295 OG1 THR A 83 0.066 0.677 8.326 1.00 42.24 O ATOM 1296 CG2 THR A 83 -1.035 -0.790 6.757 1.00 64.22 C ATOM 0 H THR A 83 2.547 0.908 7.218 1.00 50.11 H new ATOM 0 HA THR A 83 1.391 -1.573 7.918 1.00 33.15 H new ATOM 0 HB THR A 83 0.343 0.768 6.279 1.00 5.35 H new ATOM 0 HG1 THR A 83 -0.718 1.264 8.300 1.00 42.24 H new ATOM 0 HG21 THR A 83 -1.904 -0.132 6.750 1.00 64.22 H new ATOM 0 HG22 THR A 83 -0.932 -1.264 5.781 1.00 64.22 H new ATOM 0 HG23 THR A 83 -1.167 -1.557 7.521 1.00 64.22 H new ATOM 1304 N LEU A 84 2.396 -1.247 4.872 1.00 13.35 N ATOM 1305 CA LEU A 84 2.552 -1.918 3.586 1.00 2.34 C ATOM 1306 C LEU A 84 3.108 -3.325 3.769 1.00 13.31 C ATOM 1307 O LEU A 84 2.404 -4.312 3.558 1.00 71.32 O ATOM 1308 CB LEU A 84 3.476 -1.107 2.675 1.00 2.42 C ATOM 1309 CG LEU A 84 2.901 -0.715 1.314 1.00 43.22 C ATOM 1310 CD1 LEU A 84 4.008 -0.244 0.382 1.00 53.11 C ATOM 1311 CD2 LEU A 84 2.143 -1.881 0.698 1.00 71.43 C ATOM 0 H LEU A 84 3.007 -0.441 5.004 1.00 13.35 H new ATOM 0 HA LEU A 84 1.568 -1.994 3.122 1.00 2.34 H new ATOM 0 HB2 LEU A 84 3.764 -0.197 3.201 1.00 2.42 H new ATOM 0 HB3 LEU A 84 4.387 -1.682 2.510 1.00 2.42 H new ATOM 0 HG LEU A 84 2.202 0.109 1.461 1.00 43.22 H new ATOM 0 HD11 LEU A 84 3.580 0.031 -0.582 1.00 53.11 H new ATOM 0 HD12 LEU A 84 4.507 0.622 0.818 1.00 53.11 H new ATOM 0 HD13 LEU A 84 4.732 -1.047 0.242 1.00 53.11 H new ATOM 0 HD21 LEU A 84 1.741 -1.583 -0.270 1.00 71.43 H new ATOM 0 HD22 LEU A 84 2.819 -2.725 0.566 1.00 71.43 H new ATOM 0 HD23 LEU A 84 1.325 -2.172 1.357 1.00 71.43 H new ATOM 1323 N GLN A 85 4.374 -3.410 4.166 1.00 4.21 N ATOM 1324 CA GLN A 85 5.022 -4.699 4.379 1.00 25.14 C ATOM 1325 C GLN A 85 4.129 -5.631 5.191 1.00 25.34 C ATOM 1326 O GLN A 85 4.184 -6.849 5.037 1.00 64.52 O ATOM 1327 CB GLN A 85 6.361 -4.507 5.093 1.00 64.01 C ATOM 1328 CG GLN A 85 6.225 -3.978 6.511 1.00 44.11 C ATOM 1329 CD GLN A 85 7.308 -4.497 7.436 1.00 64.44 C ATOM 1330 OE1 GLN A 85 7.091 -4.656 8.637 1.00 61.51 O ATOM 1331 NE2 GLN A 85 8.484 -4.765 6.878 1.00 51.32 N ATOM 0 H GLN A 85 4.971 -2.603 4.346 1.00 4.21 H new ATOM 0 HA GLN A 85 5.199 -5.154 3.404 1.00 25.14 H new ATOM 0 HB2 GLN A 85 6.889 -5.460 5.119 1.00 64.01 H new ATOM 0 HB3 GLN A 85 6.976 -3.818 4.515 1.00 64.01 H new ATOM 0 HG2 GLN A 85 6.260 -2.889 6.493 1.00 44.11 H new ATOM 0 HG3 GLN A 85 5.249 -4.259 6.907 1.00 44.11 H new ATOM 0 HE21 GLN A 85 8.619 -4.618 5.878 1.00 51.32 H new ATOM 0 HE22 GLN A 85 9.251 -5.118 7.450 1.00 51.32 H new ATOM 1340 N ASN A 86 3.306 -5.047 6.056 1.00 33.21 N ATOM 1341 CA ASN A 86 2.401 -5.825 6.893 1.00 54.24 C ATOM 1342 C ASN A 86 1.209 -6.328 6.085 1.00 51.53 C ATOM 1343 O ASN A 86 0.665 -7.398 6.356 1.00 62.50 O ATOM 1344 CB ASN A 86 1.914 -4.984 8.074 1.00 52.02 C ATOM 1345 CG ASN A 86 3.020 -4.685 9.067 1.00 41.14 C ATOM 1346 OD1 ASN A 86 3.910 -5.507 9.288 1.00 43.44 O ATOM 1347 ND2 ASN A 86 2.971 -3.503 9.670 1.00 61.42 N ATOM 0 H ASN A 86 3.247 -4.038 6.195 1.00 33.21 H new ATOM 0 HA ASN A 86 2.949 -6.687 7.273 1.00 54.24 H new ATOM 0 HB2 ASN A 86 1.500 -4.047 7.703 1.00 52.02 H new ATOM 0 HB3 ASN A 86 1.106 -5.510 8.582 1.00 52.02 H new ATOM 0 HD21 ASN A 86 3.689 -3.246 10.347 1.00 61.42 H new ATOM 0 HD22 ASN A 86 2.215 -2.852 9.456 1.00 61.42 H new ATOM 1354 N VAL A 87 0.804 -5.544 5.089 1.00 54.51 N ATOM 1355 CA VAL A 87 -0.323 -5.909 4.240 1.00 4.51 C ATOM 1356 C VAL A 87 0.107 -6.868 3.136 1.00 31.30 C ATOM 1357 O VAL A 87 -0.513 -7.912 2.930 1.00 60.11 O ATOM 1358 CB VAL A 87 -0.970 -4.665 3.601 1.00 20.35 C ATOM 1359 CG1 VAL A 87 -1.770 -5.053 2.367 1.00 73.11 C ATOM 1360 CG2 VAL A 87 -1.849 -3.942 4.611 1.00 62.43 C ATOM 0 H VAL A 87 1.240 -4.653 4.851 1.00 54.51 H new ATOM 0 HA VAL A 87 -1.054 -6.402 4.880 1.00 4.51 H new ATOM 0 HB VAL A 87 -0.177 -3.984 3.291 1.00 20.35 H new ATOM 0 HG11 VAL A 87 -2.219 -4.161 1.930 1.00 73.11 H new ATOM 0 HG12 VAL A 87 -1.109 -5.522 1.638 1.00 73.11 H new ATOM 0 HG13 VAL A 87 -2.555 -5.754 2.648 1.00 73.11 H new ATOM 0 HG21 VAL A 87 -2.297 -3.066 4.142 1.00 62.43 H new ATOM 0 HG22 VAL A 87 -2.636 -4.613 4.954 1.00 62.43 H new ATOM 0 HG23 VAL A 87 -1.244 -3.628 5.461 1.00 62.43 H new ATOM 1370 N ARG A 88 1.173 -6.508 2.429 1.00 34.33 N ATOM 1371 CA ARG A 88 1.686 -7.336 1.346 1.00 33.32 C ATOM 1372 C ARG A 88 1.718 -8.807 1.753 1.00 40.31 C ATOM 1373 O ARG A 88 1.499 -9.695 0.929 1.00 42.01 O ATOM 1374 CB ARG A 88 3.091 -6.878 0.947 1.00 64.23 C ATOM 1375 CG ARG A 88 3.121 -5.502 0.302 1.00 14.14 C ATOM 1376 CD ARG A 88 4.510 -4.884 0.374 1.00 55.44 C ATOM 1377 NE ARG A 88 5.508 -5.701 -0.309 1.00 62.33 N ATOM 1378 CZ ARG A 88 5.713 -5.666 -1.622 1.00 52.20 C ATOM 1379 NH1 ARG A 88 4.992 -4.858 -2.386 1.00 64.54 N ATOM 1380 NH2 ARG A 88 6.640 -6.440 -2.170 1.00 23.43 N ATOM 0 H ARG A 88 1.698 -5.648 2.587 1.00 34.33 H new ATOM 0 HA ARG A 88 1.018 -7.227 0.492 1.00 33.32 H new ATOM 0 HB2 ARG A 88 3.727 -6.869 1.832 1.00 64.23 H new ATOM 0 HB3 ARG A 88 3.518 -7.604 0.255 1.00 64.23 H new ATOM 0 HG2 ARG A 88 2.810 -5.580 -0.740 1.00 14.14 H new ATOM 0 HG3 ARG A 88 2.405 -4.849 0.801 1.00 14.14 H new ATOM 0 HD2 ARG A 88 4.488 -3.890 -0.073 1.00 55.44 H new ATOM 0 HD3 ARG A 88 4.797 -4.758 1.418 1.00 55.44 H new ATOM 0 HE ARG A 88 6.079 -6.333 0.252 1.00 62.33 H new ATOM 0 HH11 ARG A 88 4.279 -4.262 -1.967 1.00 64.54 H new ATOM 0 HH12 ARG A 88 5.151 -4.832 -3.393 1.00 64.54 H new ATOM 0 HH21 ARG A 88 7.196 -7.063 -1.584 1.00 23.43 H new ATOM 0 HH22 ARG A 88 6.797 -6.413 -3.178 1.00 23.43 H new ATOM 1394 N THR A 89 1.989 -9.056 3.029 1.00 35.44 N ATOM 1395 CA THR A 89 2.051 -10.417 3.546 1.00 54.21 C ATOM 1396 C THR A 89 0.662 -11.044 3.610 1.00 10.12 C ATOM 1397 O THR A 89 0.500 -12.241 3.371 1.00 43.01 O ATOM 1398 CB THR A 89 2.684 -10.458 4.950 1.00 5.13 C ATOM 1399 OG1 THR A 89 3.952 -11.122 4.896 1.00 53.25 O ATOM 1400 CG2 THR A 89 1.772 -11.174 5.935 1.00 33.44 C ATOM 0 H THR A 89 2.169 -8.332 3.725 1.00 35.44 H new ATOM 0 HA THR A 89 2.675 -10.988 2.858 1.00 54.21 H new ATOM 0 HB THR A 89 2.825 -9.432 5.291 1.00 5.13 H new ATOM 0 HG1 THR A 89 4.349 -11.143 5.792 1.00 53.25 H new ATOM 0 HG21 THR A 89 2.241 -11.190 6.919 1.00 33.44 H new ATOM 0 HG22 THR A 89 0.819 -10.649 5.996 1.00 33.44 H new ATOM 0 HG23 THR A 89 1.603 -12.196 5.597 1.00 33.44 H new ATOM 1408 N ARG A 90 -0.336 -10.228 3.933 1.00 24.13 N ATOM 1409 CA ARG A 90 -1.711 -10.704 4.027 1.00 4.22 C ATOM 1410 C ARG A 90 -2.263 -11.052 2.649 1.00 22.33 C ATOM 1411 O ARG A 90 -2.675 -12.186 2.400 1.00 11.41 O ATOM 1412 CB ARG A 90 -2.594 -9.644 4.689 1.00 71.33 C ATOM 1413 CG ARG A 90 -2.026 -9.103 5.991 1.00 75.32 C ATOM 1414 CD ARG A 90 -2.037 -10.161 7.085 1.00 50.24 C ATOM 1415 NE ARG A 90 -3.395 -10.516 7.488 1.00 74.11 N ATOM 1416 CZ ARG A 90 -3.715 -11.675 8.053 1.00 73.52 C ATOM 1417 NH1 ARG A 90 -2.778 -12.587 8.280 1.00 23.45 N ATOM 1418 NH2 ARG A 90 -4.972 -11.927 8.392 1.00 53.10 N ATOM 0 H ARG A 90 -0.218 -9.235 4.134 1.00 24.13 H new ATOM 0 HA ARG A 90 -1.715 -11.607 4.638 1.00 4.22 H new ATOM 0 HB2 ARG A 90 -2.737 -8.817 3.994 1.00 71.33 H new ATOM 0 HB3 ARG A 90 -3.578 -10.072 4.882 1.00 71.33 H new ATOM 0 HG2 ARG A 90 -1.005 -8.757 5.828 1.00 75.32 H new ATOM 0 HG3 ARG A 90 -2.608 -8.239 6.312 1.00 75.32 H new ATOM 0 HD2 ARG A 90 -1.519 -11.053 6.732 1.00 50.24 H new ATOM 0 HD3 ARG A 90 -1.486 -9.793 7.951 1.00 50.24 H new ATOM 0 HE ARG A 90 -4.139 -9.837 7.327 1.00 74.11 H new ATOM 0 HH11 ARG A 90 -1.810 -12.399 8.021 1.00 23.45 H new ATOM 0 HH12 ARG A 90 -3.026 -13.476 8.714 1.00 23.45 H new ATOM 0 HH21 ARG A 90 -5.696 -11.230 8.219 1.00 53.10 H new ATOM 0 HH22 ARG A 90 -5.214 -12.818 8.826 1.00 53.10 H new ATOM 1432 N LEU A 91 -2.268 -10.069 1.753 1.00 32.35 N ATOM 1433 CA LEU A 91 -2.768 -10.271 0.399 1.00 42.52 C ATOM 1434 C LEU A 91 -2.018 -11.401 -0.297 1.00 63.21 C ATOM 1435 O LEU A 91 -2.505 -11.976 -1.270 1.00 40.02 O ATOM 1436 CB LEU A 91 -2.637 -8.979 -0.412 1.00 74.54 C ATOM 1437 CG LEU A 91 -2.816 -9.116 -1.925 1.00 32.13 C ATOM 1438 CD1 LEU A 91 -4.291 -9.232 -2.279 1.00 63.02 C ATOM 1439 CD2 LEU A 91 -2.183 -7.936 -2.646 1.00 2.13 C ATOM 0 H LEU A 91 -1.931 -9.125 1.941 1.00 32.35 H new ATOM 0 HA LEU A 91 -3.821 -10.547 0.464 1.00 42.52 H new ATOM 0 HB2 LEU A 91 -3.373 -8.265 -0.042 1.00 74.54 H new ATOM 0 HB3 LEU A 91 -1.653 -8.551 -0.220 1.00 74.54 H new ATOM 0 HG LEU A 91 -2.313 -10.026 -2.251 1.00 32.13 H new ATOM 0 HD11 LEU A 91 -4.399 -9.329 -3.359 1.00 63.02 H new ATOM 0 HD12 LEU A 91 -4.714 -10.110 -1.792 1.00 63.02 H new ATOM 0 HD13 LEU A 91 -4.818 -8.340 -1.940 1.00 63.02 H new ATOM 0 HD21 LEU A 91 -2.320 -8.051 -3.721 1.00 2.13 H new ATOM 0 HD22 LEU A 91 -2.657 -7.011 -2.316 1.00 2.13 H new ATOM 0 HD23 LEU A 91 -1.118 -7.899 -2.418 1.00 2.13 H new ATOM 1451 N GLU A 92 -0.829 -11.715 0.209 1.00 75.15 N ATOM 1452 CA GLU A 92 -0.012 -12.779 -0.363 1.00 63.41 C ATOM 1453 C GLU A 92 -0.534 -14.151 0.054 1.00 35.35 C ATOM 1454 O GLU A 92 -0.405 -15.126 -0.686 1.00 40.33 O ATOM 1455 CB GLU A 92 1.447 -12.620 0.072 1.00 20.40 C ATOM 1456 CG GLU A 92 2.350 -12.072 -1.020 1.00 22.42 C ATOM 1457 CD GLU A 92 3.508 -12.999 -1.341 1.00 52.33 C ATOM 1458 OE1 GLU A 92 4.649 -12.505 -1.449 1.00 63.24 O ATOM 1459 OE2 GLU A 92 3.270 -14.217 -1.484 1.00 44.32 O ATOM 0 H GLU A 92 -0.411 -11.248 1.013 1.00 75.15 H new ATOM 0 HA GLU A 92 -0.070 -12.704 -1.449 1.00 63.41 H new ATOM 0 HB2 GLU A 92 1.490 -11.956 0.935 1.00 20.40 H new ATOM 0 HB3 GLU A 92 1.829 -13.588 0.396 1.00 20.40 H new ATOM 0 HG2 GLU A 92 1.762 -11.905 -1.923 1.00 22.42 H new ATOM 0 HG3 GLU A 92 2.741 -11.103 -0.711 1.00 22.42 H new ATOM 1467 N ILE A 93 -1.119 -14.216 1.245 1.00 55.12 N ATOM 1468 CA ILE A 93 -1.660 -15.468 1.761 1.00 12.05 C ATOM 1469 C ILE A 93 -3.044 -15.749 1.185 1.00 31.04 C ATOM 1470 O ILE A 93 -3.316 -16.851 0.707 1.00 1.10 O ATOM 1471 CB ILE A 93 -1.750 -15.451 3.300 1.00 61.12 C ATOM 1472 CG1 ILE A 93 -0.362 -15.258 3.911 1.00 34.24 C ATOM 1473 CG2 ILE A 93 -2.386 -16.735 3.807 1.00 41.44 C ATOM 1474 CD1 ILE A 93 -0.375 -14.473 5.205 1.00 4.14 C ATOM 0 H ILE A 93 -1.231 -13.418 1.870 1.00 55.12 H new ATOM 0 HA ILE A 93 -0.975 -16.258 1.454 1.00 12.05 H new ATOM 0 HB ILE A 93 -2.379 -14.614 3.604 1.00 61.12 H new ATOM 0 HG12 ILE A 93 0.085 -16.235 4.093 1.00 34.24 H new ATOM 0 HG13 ILE A 93 0.275 -14.745 3.191 1.00 34.24 H new ATOM 0 HG21 ILE A 93 -2.443 -16.708 4.895 1.00 41.44 H new ATOM 0 HG22 ILE A 93 -3.390 -16.832 3.394 1.00 41.44 H new ATOM 0 HG23 ILE A 93 -1.782 -17.588 3.496 1.00 41.44 H new ATOM 0 HD11 ILE A 93 0.643 -14.375 5.581 1.00 4.14 H new ATOM 0 HD12 ILE A 93 -0.792 -13.482 5.025 1.00 4.14 H new ATOM 0 HD13 ILE A 93 -0.985 -14.996 5.942 1.00 4.14 H new ATOM 1486 N LEU A 94 -3.912 -14.745 1.231 1.00 21.33 N ATOM 1487 CA LEU A 94 -5.268 -14.882 0.711 1.00 61.43 C ATOM 1488 C LEU A 94 -5.251 -15.407 -0.721 1.00 2.52 C ATOM 1489 O LEU A 94 -5.948 -16.367 -1.049 1.00 10.34 O ATOM 1490 CB LEU A 94 -5.994 -13.538 0.766 1.00 5.41 C ATOM 1491 CG LEU A 94 -6.619 -13.166 2.111 1.00 21.42 C ATOM 1492 CD1 LEU A 94 -6.105 -11.813 2.583 1.00 72.34 C ATOM 1493 CD2 LEU A 94 -8.137 -13.157 2.011 1.00 64.22 C ATOM 0 H LEU A 94 -3.701 -13.827 1.623 1.00 21.33 H new ATOM 0 HA LEU A 94 -5.800 -15.600 1.335 1.00 61.43 H new ATOM 0 HB2 LEU A 94 -5.289 -12.755 0.487 1.00 5.41 H new ATOM 0 HB3 LEU A 94 -6.781 -13.542 0.011 1.00 5.41 H new ATOM 0 HG LEU A 94 -6.329 -13.918 2.845 1.00 21.42 H new ATOM 0 HD11 LEU A 94 -6.561 -11.565 3.542 1.00 72.34 H new ATOM 0 HD12 LEU A 94 -5.022 -11.855 2.696 1.00 72.34 H new ATOM 0 HD13 LEU A 94 -6.364 -11.049 1.850 1.00 72.34 H new ATOM 0 HD21 LEU A 94 -8.564 -12.890 2.978 1.00 64.22 H new ATOM 0 HD22 LEU A 94 -8.448 -12.427 1.263 1.00 64.22 H new ATOM 0 HD23 LEU A 94 -8.488 -14.147 1.720 1.00 64.22 H new