USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 496 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 25 HIS : no HD1:sc= -0.552 K(o=-0.14,f=-7.7!) USER MOD Set 1.2: A 48 GLN : amide:sc= 0.41 K(o=-0.14,f=-4.8) USER MOD Set 2.1: A 24 LYS NZ :NH3+ 158:sc= 1.19 (180deg=0) USER MOD Set 2.2: A 46 ASN : amide:sc= 0.549 K(o=1.7,f=-11!) USER MOD Set 3.1: A 31 THR OG1 : rot 127:sc= 1.19 USER MOD Set 3.2: A 37 GLN :FLIP amide:sc= -7.1! C(o=-8.4!,f=-5.9!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.122 X(o=-0.12,f=-0.032) USER MOD Single : A 22 ASN :FLIP amide:sc= -2.47 F(o=-3.2!,f=-2.5) USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0332) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.0063) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -141:sc= 0.0594 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.0137 X(o=-0.014,f=0) USER MOD Single : A 45 ASN : amide:sc= -4.11! C(o=-4.1!,f=-9.6!) USER MOD Single : A 54 LYS NZ :NH3+ 173:sc= -2! (180deg=-2.75!) USER MOD Single : A 56 LYS NZ :NH3+ -137:sc= -0.0405 (180deg=-0.209) USER MOD Single : A 59 GLN : amide:sc= 0.803 K(o=0.8,f=-3.5!) USER MOD Single : A 61 TYR OH : rot 30:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 139 N CYS A 9 12.326 -7.264 1.660 1.00 12.20 N ATOM 140 CA CYS A 9 11.524 -6.110 1.477 1.00 10.02 C ATOM 141 C CYS A 9 10.397 -6.151 2.499 1.00 73.32 C ATOM 142 O CYS A 9 9.906 -7.241 2.848 1.00 54.43 O ATOM 143 CB CYS A 9 10.953 -6.077 0.056 1.00 32.51 C ATOM 144 SG CYS A 9 12.208 -6.193 -1.270 1.00 51.12 S ATOM 0 HA CYS A 9 12.124 -5.211 1.616 1.00 10.02 H new ATOM 0 HB2 CYS A 9 10.247 -6.899 -0.057 1.00 32.51 H new ATOM 0 HB3 CYS A 9 10.390 -5.153 -0.074 1.00 32.51 H new ATOM 149 N PRO A 10 10.015 -4.983 3.048 1.00 4.12 N ATOM 150 CA PRO A 10 8.918 -4.859 4.027 1.00 0.13 C ATOM 151 C PRO A 10 7.592 -5.491 3.559 1.00 32.44 C ATOM 152 O PRO A 10 6.797 -5.964 4.376 1.00 33.13 O ATOM 153 CB PRO A 10 8.758 -3.344 4.179 1.00 2.24 C ATOM 154 CG PRO A 10 10.106 -2.802 3.875 1.00 51.31 C ATOM 155 CD PRO A 10 10.667 -3.680 2.798 1.00 71.21 C ATOM 0 HA PRO A 10 9.154 -5.387 4.951 1.00 0.13 H new ATOM 0 HB2 PRO A 10 8.007 -2.952 3.493 1.00 2.24 H new ATOM 0 HB3 PRO A 10 8.439 -3.076 5.186 1.00 2.24 H new ATOM 0 HG2 PRO A 10 10.045 -1.766 3.542 1.00 51.31 H new ATOM 0 HG3 PRO A 10 10.741 -2.815 4.761 1.00 51.31 H new ATOM 0 HD2 PRO A 10 10.433 -3.297 1.805 1.00 71.21 H new ATOM 0 HD3 PRO A 10 11.752 -3.754 2.864 1.00 71.21 H new ATOM 163 N CYS A 11 7.363 -5.513 2.266 1.00 71.14 N ATOM 164 CA CYS A 11 6.135 -6.075 1.754 1.00 0.14 C ATOM 165 C CYS A 11 6.426 -7.213 0.789 1.00 21.35 C ATOM 166 O CYS A 11 7.504 -7.266 0.187 1.00 12.14 O ATOM 167 CB CYS A 11 5.295 -5.007 1.067 1.00 23.35 C ATOM 168 SG CYS A 11 3.661 -5.603 0.550 1.00 33.21 S ATOM 0 H CYS A 11 8.002 -5.153 1.557 1.00 71.14 H new ATOM 0 HA CYS A 11 5.570 -6.470 2.598 1.00 0.14 H new ATOM 0 HB2 CYS A 11 5.169 -4.162 1.744 1.00 23.35 H new ATOM 0 HB3 CYS A 11 5.833 -4.638 0.194 1.00 23.35 H new ATOM 173 N ARG A 12 5.466 -8.117 0.646 1.00 3.42 N ATOM 174 CA ARG A 12 5.588 -9.243 -0.248 1.00 44.14 C ATOM 175 C ARG A 12 4.952 -8.900 -1.590 1.00 62.42 C ATOM 176 O ARG A 12 5.650 -8.609 -2.564 1.00 44.13 O ATOM 177 CB ARG A 12 4.918 -10.536 0.318 1.00 61.24 C ATOM 178 CG ARG A 12 5.507 -11.120 1.615 1.00 44.54 C ATOM 179 CD ARG A 12 5.309 -10.220 2.823 1.00 21.23 C ATOM 180 NE ARG A 12 5.850 -10.812 4.046 1.00 32.34 N ATOM 181 CZ ARG A 12 6.177 -10.125 5.147 1.00 21.32 C ATOM 182 NH1 ARG A 12 5.999 -8.806 5.200 1.00 63.31 N ATOM 183 NH2 ARG A 12 6.670 -10.757 6.191 1.00 43.52 N ATOM 0 H ARG A 12 4.581 -8.083 1.152 1.00 3.42 H new ATOM 0 HA ARG A 12 6.653 -9.446 -0.364 1.00 44.14 H new ATOM 0 HB2 ARG A 12 3.863 -10.322 0.491 1.00 61.24 H new ATOM 0 HB3 ARG A 12 4.965 -11.306 -0.452 1.00 61.24 H new ATOM 0 HG2 ARG A 12 5.046 -12.088 1.812 1.00 44.54 H new ATOM 0 HG3 ARG A 12 6.573 -11.298 1.474 1.00 44.54 H new ATOM 0 HD2 ARG A 12 5.792 -9.260 2.642 1.00 21.23 H new ATOM 0 HD3 ARG A 12 4.245 -10.022 2.956 1.00 21.23 H new ATOM 0 HE ARG A 12 5.988 -11.822 4.061 1.00 32.34 H new ATOM 0 HH11 ARG A 12 5.610 -8.311 4.397 1.00 63.31 H new ATOM 0 HH12 ARG A 12 6.251 -8.291 6.043 1.00 63.31 H new ATOM 0 HH21 ARG A 12 6.802 -11.768 6.160 1.00 43.52 H new ATOM 0 HH22 ARG A 12 6.920 -10.236 7.031 1.00 43.52 H new ATOM 197 N PHE A 13 3.634 -8.875 -1.624 1.00 40.30 N ATOM 198 CA PHE A 13 2.911 -8.635 -2.860 1.00 62.10 C ATOM 199 C PHE A 13 2.164 -7.322 -2.805 1.00 63.34 C ATOM 200 O PHE A 13 1.769 -6.860 -1.726 1.00 62.42 O ATOM 201 CB PHE A 13 1.934 -9.790 -3.169 1.00 34.34 C ATOM 202 CG PHE A 13 0.804 -9.965 -2.184 1.00 13.02 C ATOM 203 CD1 PHE A 13 0.994 -10.654 -1.000 1.00 15.33 C ATOM 204 CD2 PHE A 13 -0.453 -9.435 -2.451 1.00 30.11 C ATOM 205 CE1 PHE A 13 -0.039 -10.811 -0.102 1.00 2.40 C ATOM 206 CE2 PHE A 13 -1.491 -9.592 -1.558 1.00 51.13 C ATOM 207 CZ PHE A 13 -1.286 -10.279 -0.382 1.00 53.23 C ATOM 0 H PHE A 13 3.039 -9.018 -0.808 1.00 40.30 H new ATOM 0 HA PHE A 13 3.646 -8.583 -3.663 1.00 62.10 H new ATOM 0 HB2 PHE A 13 1.508 -9.628 -4.159 1.00 34.34 H new ATOM 0 HB3 PHE A 13 2.501 -10.720 -3.214 1.00 34.34 H new ATOM 0 HD1 PHE A 13 1.964 -11.074 -0.777 1.00 15.33 H new ATOM 0 HD2 PHE A 13 -0.618 -8.893 -3.370 1.00 30.11 H new ATOM 0 HE1 PHE A 13 0.124 -11.349 0.820 1.00 2.40 H new ATOM 0 HE2 PHE A 13 -2.463 -9.177 -1.780 1.00 51.13 H new ATOM 0 HZ PHE A 13 -2.097 -10.402 0.321 1.00 53.23 H new ATOM 217 N PHE A 14 1.967 -6.735 -3.947 1.00 63.13 N ATOM 218 CA PHE A 14 1.269 -5.481 -4.059 1.00 35.02 C ATOM 219 C PHE A 14 -0.007 -5.746 -4.806 1.00 71.11 C ATOM 220 O PHE A 14 -0.009 -6.494 -5.792 1.00 75.05 O ATOM 221 CB PHE A 14 2.108 -4.492 -4.857 1.00 34.10 C ATOM 222 CG PHE A 14 3.554 -4.422 -4.456 1.00 63.25 C ATOM 223 CD1 PHE A 14 3.924 -4.117 -3.166 1.00 3.32 C ATOM 224 CD2 PHE A 14 4.543 -4.688 -5.384 1.00 53.23 C ATOM 225 CE1 PHE A 14 5.241 -4.071 -2.806 1.00 74.34 C ATOM 226 CE2 PHE A 14 5.872 -4.645 -5.032 1.00 53.04 C ATOM 227 CZ PHE A 14 6.224 -4.335 -3.736 1.00 72.32 C ATOM 0 H PHE A 14 2.288 -7.113 -4.838 1.00 63.13 H new ATOM 0 HA PHE A 14 1.074 -5.064 -3.071 1.00 35.02 H new ATOM 0 HB2 PHE A 14 2.051 -4.758 -5.912 1.00 34.10 H new ATOM 0 HB3 PHE A 14 1.669 -3.500 -4.754 1.00 34.10 H new ATOM 0 HD1 PHE A 14 3.163 -3.911 -2.428 1.00 3.32 H new ATOM 0 HD2 PHE A 14 4.269 -4.933 -6.399 1.00 53.23 H new ATOM 0 HE1 PHE A 14 5.513 -3.827 -1.790 1.00 74.34 H new ATOM 0 HE2 PHE A 14 6.635 -4.853 -5.767 1.00 53.04 H new ATOM 0 HZ PHE A 14 7.265 -4.299 -3.450 1.00 72.32 H new ATOM 237 N GLU A 15 -1.079 -5.167 -4.364 1.00 62.12 N ATOM 238 CA GLU A 15 -2.330 -5.374 -4.977 1.00 33.20 C ATOM 239 C GLU A 15 -2.364 -4.508 -6.261 1.00 22.10 C ATOM 240 O GLU A 15 -1.869 -3.369 -6.262 1.00 21.24 O ATOM 241 CB GLU A 15 -3.391 -4.953 -3.993 1.00 3.31 C ATOM 242 CG GLU A 15 -4.640 -5.785 -4.006 1.00 70.41 C ATOM 243 CD GLU A 15 -5.281 -5.898 -5.353 1.00 71.33 C ATOM 244 OE1 GLU A 15 -5.965 -4.972 -5.769 1.00 32.32 O ATOM 245 OE2 GLU A 15 -5.110 -6.944 -6.010 1.00 71.30 O ATOM 0 H GLU A 15 -1.099 -4.536 -3.563 1.00 62.12 H new ATOM 0 HA GLU A 15 -2.501 -6.415 -5.251 1.00 33.20 H new ATOM 0 HB2 GLU A 15 -2.965 -4.981 -2.990 1.00 3.31 H new ATOM 0 HB3 GLU A 15 -3.662 -3.917 -4.196 1.00 3.31 H new ATOM 0 HG2 GLU A 15 -4.402 -6.785 -3.643 1.00 70.41 H new ATOM 0 HG3 GLU A 15 -5.358 -5.355 -3.308 1.00 70.41 H new ATOM 252 N SER A 16 -2.903 -5.047 -7.334 1.00 50.43 N ATOM 253 CA SER A 16 -2.883 -4.366 -8.621 1.00 71.42 C ATOM 254 C SER A 16 -4.295 -4.049 -9.165 1.00 74.44 C ATOM 255 O SER A 16 -4.457 -3.742 -10.353 1.00 42.44 O ATOM 256 CB SER A 16 -2.121 -5.232 -9.619 1.00 21.14 C ATOM 257 OG SER A 16 -0.811 -5.525 -9.130 1.00 41.05 O ATOM 0 H SER A 16 -3.363 -5.957 -7.345 1.00 50.43 H new ATOM 0 HA SER A 16 -2.388 -3.405 -8.479 1.00 71.42 H new ATOM 0 HB2 SER A 16 -2.666 -6.160 -9.795 1.00 21.14 H new ATOM 0 HB3 SER A 16 -2.051 -4.717 -10.577 1.00 21.14 H new ATOM 0 HG SER A 16 -0.336 -6.083 -9.781 1.00 41.05 H new ATOM 263 N HIS A 17 -5.298 -4.094 -8.318 1.00 52.44 N ATOM 264 CA HIS A 17 -6.653 -3.792 -8.757 1.00 10.03 C ATOM 265 C HIS A 17 -7.319 -2.921 -7.679 1.00 22.24 C ATOM 266 O HIS A 17 -8.545 -2.877 -7.535 1.00 21.45 O ATOM 267 CB HIS A 17 -7.408 -5.123 -8.976 1.00 20.12 C ATOM 268 CG HIS A 17 -8.725 -4.998 -9.693 1.00 14.40 C ATOM 269 ND1 HIS A 17 -8.828 -4.971 -11.061 1.00 63.54 N ATOM 270 CD2 HIS A 17 -9.988 -4.900 -9.230 1.00 12.55 C ATOM 271 CE1 HIS A 17 -10.086 -4.861 -11.405 1.00 61.04 C ATOM 272 NE2 HIS A 17 -10.808 -4.814 -10.316 1.00 24.10 N ATOM 0 H HIS A 17 -5.210 -4.333 -7.330 1.00 52.44 H new ATOM 0 HA HIS A 17 -6.663 -3.243 -9.699 1.00 10.03 H new ATOM 0 HB2 HIS A 17 -6.766 -5.798 -9.542 1.00 20.12 H new ATOM 0 HB3 HIS A 17 -7.583 -5.588 -8.006 1.00 20.12 H new ATOM 0 HD2 HIS A 17 -10.293 -4.891 -8.194 1.00 12.55 H new ATOM 0 HE1 HIS A 17 -10.463 -4.817 -12.416 1.00 61.04 H new ATOM 0 HE2 HIS A 17 -11.824 -4.727 -10.284 1.00 24.10 H new ATOM 281 N VAL A 18 -6.481 -2.188 -6.973 1.00 40.33 N ATOM 282 CA VAL A 18 -6.895 -1.364 -5.847 1.00 11.14 C ATOM 283 C VAL A 18 -7.750 -0.196 -6.302 1.00 0.44 C ATOM 284 O VAL A 18 -7.510 0.375 -7.372 1.00 52.12 O ATOM 285 CB VAL A 18 -5.670 -0.794 -5.091 1.00 52.54 C ATOM 286 CG1 VAL A 18 -6.092 -0.061 -3.820 1.00 23.51 C ATOM 287 CG2 VAL A 18 -4.689 -1.883 -4.767 1.00 61.35 C ATOM 0 H VAL A 18 -5.480 -2.145 -7.165 1.00 40.33 H new ATOM 0 HA VAL A 18 -7.473 -2.010 -5.186 1.00 11.14 H new ATOM 0 HB VAL A 18 -5.184 -0.074 -5.749 1.00 52.54 H new ATOM 0 HG11 VAL A 18 -5.208 0.327 -3.313 1.00 23.51 H new ATOM 0 HG12 VAL A 18 -6.754 0.766 -4.079 1.00 23.51 H new ATOM 0 HG13 VAL A 18 -6.616 -0.751 -3.159 1.00 23.51 H new ATOM 0 HG21 VAL A 18 -3.837 -1.459 -4.236 1.00 61.35 H new ATOM 0 HG22 VAL A 18 -5.171 -2.632 -4.139 1.00 61.35 H new ATOM 0 HG23 VAL A 18 -4.346 -2.350 -5.690 1.00 61.35 H new ATOM 297 N ALA A 19 -8.732 0.159 -5.503 1.00 10.41 N ATOM 298 CA ALA A 19 -9.539 1.297 -5.781 1.00 22.32 C ATOM 299 C ALA A 19 -9.163 2.392 -4.804 1.00 32.44 C ATOM 300 O ALA A 19 -9.070 2.145 -3.598 1.00 12.34 O ATOM 301 CB ALA A 19 -11.016 0.947 -5.655 1.00 63.42 C ATOM 0 H ALA A 19 -8.982 -0.339 -4.649 1.00 10.41 H new ATOM 0 HA ALA A 19 -9.368 1.637 -6.803 1.00 22.32 H new ATOM 0 HB1 ALA A 19 -11.619 1.829 -5.871 1.00 63.42 H new ATOM 0 HB2 ALA A 19 -11.264 0.156 -6.363 1.00 63.42 H new ATOM 0 HB3 ALA A 19 -11.224 0.605 -4.641 1.00 63.42 H new ATOM 307 N ARG A 20 -8.952 3.595 -5.303 1.00 11.12 N ATOM 308 CA ARG A 20 -8.594 4.736 -4.456 1.00 3.24 C ATOM 309 C ARG A 20 -9.782 5.100 -3.584 1.00 2.52 C ATOM 310 O ARG A 20 -9.648 5.719 -2.534 1.00 43.11 O ATOM 311 CB ARG A 20 -8.161 5.924 -5.321 1.00 51.11 C ATOM 312 CG ARG A 20 -7.681 7.155 -4.548 1.00 44.35 C ATOM 313 CD ARG A 20 -7.133 8.186 -5.513 1.00 4.52 C ATOM 314 NE ARG A 20 -6.638 9.406 -4.861 1.00 60.22 N ATOM 315 CZ ARG A 20 -6.130 10.465 -5.528 1.00 11.12 C ATOM 316 NH1 ARG A 20 -6.068 10.453 -6.859 1.00 71.43 N ATOM 317 NH2 ARG A 20 -5.684 11.526 -4.869 1.00 62.11 N ATOM 0 H ARG A 20 -9.021 3.816 -6.296 1.00 11.12 H new ATOM 0 HA ARG A 20 -7.754 4.469 -3.815 1.00 3.24 H new ATOM 0 HB2 ARG A 20 -7.360 5.597 -5.984 1.00 51.11 H new ATOM 0 HB3 ARG A 20 -8.999 6.216 -5.953 1.00 51.11 H new ATOM 0 HG2 ARG A 20 -8.505 7.581 -3.976 1.00 44.35 H new ATOM 0 HG3 ARG A 20 -6.911 6.868 -3.832 1.00 44.35 H new ATOM 0 HD2 ARG A 20 -6.322 7.738 -6.087 1.00 4.52 H new ATOM 0 HD3 ARG A 20 -7.914 8.456 -6.223 1.00 4.52 H new ATOM 0 HE ARG A 20 -6.681 9.456 -3.843 1.00 60.22 H new ATOM 0 HH11 ARG A 20 -6.405 9.642 -7.378 1.00 71.43 H new ATOM 0 HH12 ARG A 20 -5.684 11.255 -7.359 1.00 71.43 H new ATOM 0 HH21 ARG A 20 -5.723 11.547 -3.850 1.00 62.11 H new ATOM 0 HH22 ARG A 20 -5.302 12.321 -5.381 1.00 62.11 H new ATOM 331 N ALA A 21 -10.935 4.663 -4.020 1.00 73.24 N ATOM 332 CA ALA A 21 -12.168 4.855 -3.307 1.00 21.10 C ATOM 333 C ALA A 21 -12.247 3.942 -2.075 1.00 75.53 C ATOM 334 O ALA A 21 -13.130 4.096 -1.247 1.00 33.43 O ATOM 335 CB ALA A 21 -13.325 4.560 -4.237 1.00 32.53 C ATOM 0 H ALA A 21 -11.044 4.154 -4.897 1.00 73.24 H new ATOM 0 HA ALA A 21 -12.215 5.888 -2.962 1.00 21.10 H new ATOM 0 HB1 ALA A 21 -14.265 4.703 -3.705 1.00 32.53 H new ATOM 0 HB2 ALA A 21 -13.286 5.235 -5.092 1.00 32.53 H new ATOM 0 HB3 ALA A 21 -13.258 3.529 -4.585 1.00 32.53 H new ATOM 341 N ASN A 22 -11.320 2.988 -1.966 1.00 64.33 N ATOM 342 CA ASN A 22 -11.330 2.033 -0.863 1.00 54.14 C ATOM 343 C ASN A 22 -10.138 2.247 0.073 1.00 51.00 C ATOM 344 O ASN A 22 -10.029 1.601 1.096 1.00 12.25 O ATOM 345 CB ASN A 22 -11.289 0.615 -1.418 1.00 42.51 C ATOM 346 CG ASN A 22 -11.484 -0.455 -0.353 1.00 75.51 C ATOM 347 OD1 ASN A 22 -10.781 -1.524 -0.498 1.00 1.42 O flip ATOM 348 ND2 ASN A 22 -12.230 -0.278 0.622 1.00 22.43 N flip ATOM 0 H ASN A 22 -10.555 2.859 -2.628 1.00 64.33 H new ATOM 0 HA ASN A 22 -12.245 2.187 -0.290 1.00 54.14 H new ATOM 0 HB2 ASN A 22 -12.063 0.507 -2.177 1.00 42.51 H new ATOM 0 HB3 ASN A 22 -10.332 0.454 -1.914 1.00 42.51 H new ATOM 0 HD21 ASN A 22 -12.771 0.583 0.701 1.00 22.43 H new ATOM 0 HD22 ASN A 22 -12.302 -0.994 1.345 1.00 22.43 H new ATOM 355 N VAL A 23 -9.244 3.142 -0.263 1.00 60.03 N ATOM 356 CA VAL A 23 -8.124 3.367 0.582 1.00 44.25 C ATOM 357 C VAL A 23 -8.441 4.398 1.671 1.00 24.40 C ATOM 358 O VAL A 23 -8.785 5.551 1.383 1.00 51.42 O ATOM 359 CB VAL A 23 -6.855 3.751 -0.220 1.00 61.13 C ATOM 360 CG1 VAL A 23 -6.438 2.617 -1.142 1.00 11.40 C ATOM 361 CG2 VAL A 23 -7.036 5.035 -1.015 1.00 73.44 C ATOM 0 H VAL A 23 -9.277 3.715 -1.106 1.00 60.03 H new ATOM 0 HA VAL A 23 -7.906 2.422 1.080 1.00 44.25 H new ATOM 0 HB VAL A 23 -6.064 3.929 0.509 1.00 61.13 H new ATOM 0 HG11 VAL A 23 -5.545 2.908 -1.696 1.00 11.40 H new ATOM 0 HG12 VAL A 23 -6.224 1.727 -0.550 1.00 11.40 H new ATOM 0 HG13 VAL A 23 -7.245 2.402 -1.842 1.00 11.40 H new ATOM 0 HG21 VAL A 23 -6.118 5.259 -1.558 1.00 73.44 H new ATOM 0 HG22 VAL A 23 -7.856 4.912 -1.723 1.00 73.44 H new ATOM 0 HG23 VAL A 23 -7.264 5.855 -0.334 1.00 73.44 H new ATOM 371 N LYS A 24 -8.366 3.974 2.929 1.00 72.35 N ATOM 372 CA LYS A 24 -8.613 4.888 4.019 1.00 43.55 C ATOM 373 C LYS A 24 -7.378 5.726 4.319 1.00 32.34 C ATOM 374 O LYS A 24 -7.481 6.826 4.833 1.00 42.33 O ATOM 375 CB LYS A 24 -9.103 4.201 5.299 1.00 3.31 C ATOM 376 CG LYS A 24 -8.192 3.135 5.858 1.00 0.14 C ATOM 377 CD LYS A 24 -8.639 2.703 7.246 1.00 61.43 C ATOM 378 CE LYS A 24 -10.097 2.293 7.282 1.00 3.10 C ATOM 379 NZ LYS A 24 -10.507 1.843 8.627 1.00 12.42 N ATOM 0 H LYS A 24 -8.140 3.019 3.208 1.00 72.35 H new ATOM 0 HA LYS A 24 -9.422 5.536 3.681 1.00 43.55 H new ATOM 0 HB2 LYS A 24 -9.253 4.963 6.064 1.00 3.31 H new ATOM 0 HB3 LYS A 24 -10.077 3.753 5.100 1.00 3.31 H new ATOM 0 HG2 LYS A 24 -8.184 2.273 5.191 1.00 0.14 H new ATOM 0 HG3 LYS A 24 -7.171 3.513 5.903 1.00 0.14 H new ATOM 0 HD2 LYS A 24 -8.022 1.869 7.580 1.00 61.43 H new ATOM 0 HD3 LYS A 24 -8.477 3.521 7.948 1.00 61.43 H new ATOM 0 HE2 LYS A 24 -10.719 3.134 6.975 1.00 3.10 H new ATOM 0 HE3 LYS A 24 -10.267 1.492 6.563 1.00 3.10 H new ATOM 0 HZ1 LYS A 24 -11.539 1.927 8.722 1.00 12.42 H new ATOM 0 HZ2 LYS A 24 -10.227 0.850 8.761 1.00 12.42 H new ATOM 0 HZ3 LYS A 24 -10.044 2.434 9.347 1.00 12.42 H new ATOM 393 N HIS A 25 -6.196 5.190 4.012 1.00 3.15 N ATOM 394 CA HIS A 25 -4.971 5.940 4.231 1.00 34.33 C ATOM 395 C HIS A 25 -3.881 5.481 3.292 1.00 21.32 C ATOM 396 O HIS A 25 -3.825 4.298 2.939 1.00 60.45 O ATOM 397 CB HIS A 25 -4.478 5.917 5.727 1.00 53.44 C ATOM 398 CG HIS A 25 -3.854 4.667 6.306 1.00 62.21 C ATOM 399 ND1 HIS A 25 -3.263 4.672 7.541 1.00 74.43 N ATOM 400 CD2 HIS A 25 -3.662 3.428 5.821 1.00 44.34 C ATOM 401 CE1 HIS A 25 -2.740 3.511 7.790 1.00 51.41 C ATOM 402 NE2 HIS A 25 -2.962 2.729 6.767 1.00 32.23 N ATOM 0 H HIS A 25 -6.067 4.258 3.619 1.00 3.15 H new ATOM 0 HA HIS A 25 -5.210 6.980 4.010 1.00 34.33 H new ATOM 0 HB2 HIS A 25 -3.752 6.722 5.840 1.00 53.44 H new ATOM 0 HB3 HIS A 25 -5.334 6.170 6.353 1.00 53.44 H new ATOM 0 HD2 HIS A 25 -3.997 3.054 4.865 1.00 44.34 H new ATOM 0 HE1 HIS A 25 -2.211 3.237 8.691 1.00 51.41 H new ATOM 0 HE2 HIS A 25 -2.663 1.757 6.687 1.00 32.23 H new ATOM 411 N LEU A 26 -3.042 6.404 2.888 1.00 11.11 N ATOM 412 CA LEU A 26 -1.913 6.115 2.025 1.00 22.25 C ATOM 413 C LEU A 26 -0.622 6.282 2.803 1.00 72.21 C ATOM 414 O LEU A 26 -0.421 7.297 3.488 1.00 42.51 O ATOM 415 CB LEU A 26 -1.876 7.036 0.770 1.00 64.55 C ATOM 416 CG LEU A 26 -3.015 6.913 -0.273 1.00 51.02 C ATOM 417 CD1 LEU A 26 -3.152 5.485 -0.784 1.00 33.31 C ATOM 418 CD2 LEU A 26 -4.346 7.454 0.252 1.00 75.35 C ATOM 0 H LEU A 26 -3.121 7.387 3.149 1.00 11.11 H new ATOM 0 HA LEU A 26 -2.023 5.087 1.680 1.00 22.25 H new ATOM 0 HB2 LEU A 26 -1.855 8.069 1.118 1.00 64.55 H new ATOM 0 HB3 LEU A 26 -0.933 6.855 0.254 1.00 64.55 H new ATOM 0 HG LEU A 26 -2.735 7.540 -1.119 1.00 51.02 H new ATOM 0 HD11 LEU A 26 -3.960 5.436 -1.514 1.00 33.31 H new ATOM 0 HD12 LEU A 26 -2.219 5.176 -1.255 1.00 33.31 H new ATOM 0 HD13 LEU A 26 -3.375 4.820 0.050 1.00 33.31 H new ATOM 0 HD21 LEU A 26 -5.112 7.345 -0.516 1.00 75.35 H new ATOM 0 HD22 LEU A 26 -4.641 6.895 1.140 1.00 75.35 H new ATOM 0 HD23 LEU A 26 -4.235 8.508 0.507 1.00 75.35 H new ATOM 430 N LYS A 27 0.225 5.295 2.728 1.00 2.53 N ATOM 431 CA LYS A 27 1.517 5.317 3.374 1.00 51.03 C ATOM 432 C LYS A 27 2.511 4.727 2.398 1.00 2.00 C ATOM 433 O LYS A 27 2.309 3.639 1.918 1.00 71.22 O ATOM 434 CB LYS A 27 1.460 4.451 4.645 1.00 24.34 C ATOM 435 CG LYS A 27 2.739 4.453 5.470 1.00 4.11 C ATOM 436 CD LYS A 27 2.629 3.532 6.690 1.00 71.41 C ATOM 437 CE LYS A 27 1.486 3.931 7.628 1.00 53.25 C ATOM 438 NZ LYS A 27 1.626 5.314 8.150 1.00 3.14 N ATOM 0 H LYS A 27 0.039 4.437 2.209 1.00 2.53 H new ATOM 0 HA LYS A 27 1.804 6.331 3.653 1.00 51.03 H new ATOM 0 HB2 LYS A 27 0.639 4.801 5.271 1.00 24.34 H new ATOM 0 HB3 LYS A 27 1.229 3.425 4.360 1.00 24.34 H new ATOM 0 HG2 LYS A 27 3.574 4.133 4.847 1.00 4.11 H new ATOM 0 HG3 LYS A 27 2.958 5.469 5.800 1.00 4.11 H new ATOM 0 HD2 LYS A 27 2.477 2.506 6.354 1.00 71.41 H new ATOM 0 HD3 LYS A 27 3.569 3.551 7.241 1.00 71.41 H new ATOM 0 HE2 LYS A 27 0.538 3.842 7.097 1.00 53.25 H new ATOM 0 HE3 LYS A 27 1.449 3.234 8.465 1.00 53.25 H new ATOM 0 HZ1 LYS A 27 0.884 5.495 8.856 1.00 3.14 H new ATOM 0 HZ2 LYS A 27 2.560 5.425 8.593 1.00 3.14 H new ATOM 0 HZ3 LYS A 27 1.532 5.992 7.367 1.00 3.14 H new ATOM 452 N ILE A 28 3.561 5.424 2.083 1.00 31.20 N ATOM 453 CA ILE A 28 4.491 4.893 1.106 1.00 54.13 C ATOM 454 C ILE A 28 5.891 4.788 1.674 1.00 21.12 C ATOM 455 O ILE A 28 6.447 5.764 2.189 1.00 4.13 O ATOM 456 CB ILE A 28 4.464 5.691 -0.232 1.00 51.44 C ATOM 457 CG1 ILE A 28 3.050 5.672 -0.801 1.00 22.40 C ATOM 458 CG2 ILE A 28 5.412 5.085 -1.250 1.00 23.53 C ATOM 459 CD1 ILE A 28 2.918 6.301 -2.158 1.00 15.23 C ATOM 0 H ILE A 28 3.800 6.337 2.470 1.00 31.20 H new ATOM 0 HA ILE A 28 4.159 3.882 0.868 1.00 54.13 H new ATOM 0 HB ILE A 28 4.780 6.714 -0.027 1.00 51.44 H new ATOM 0 HG12 ILE A 28 2.709 4.638 -0.858 1.00 22.40 H new ATOM 0 HG13 ILE A 28 2.386 6.189 -0.108 1.00 22.40 H new ATOM 0 HG21 ILE A 28 5.372 5.663 -2.173 1.00 23.53 H new ATOM 0 HG22 ILE A 28 6.428 5.101 -0.856 1.00 23.53 H new ATOM 0 HG23 ILE A 28 5.118 4.055 -1.453 1.00 23.53 H new ATOM 0 HD11 ILE A 28 1.880 6.244 -2.486 1.00 15.23 H new ATOM 0 HD12 ILE A 28 3.225 7.346 -2.106 1.00 15.23 H new ATOM 0 HD13 ILE A 28 3.553 5.771 -2.868 1.00 15.23 H new ATOM 471 N LEU A 29 6.451 3.606 1.585 1.00 43.13 N ATOM 472 CA LEU A 29 7.744 3.321 2.134 1.00 13.44 C ATOM 473 C LEU A 29 8.771 3.109 1.021 1.00 61.41 C ATOM 474 O LEU A 29 8.667 2.171 0.206 1.00 2.43 O ATOM 475 CB LEU A 29 7.662 2.098 3.061 1.00 65.31 C ATOM 476 CG LEU A 29 8.956 1.672 3.763 1.00 24.00 C ATOM 477 CD1 LEU A 29 9.519 2.815 4.597 1.00 35.03 C ATOM 478 CD2 LEU A 29 8.691 0.468 4.649 1.00 22.52 C ATOM 0 H LEU A 29 6.012 2.809 1.123 1.00 43.13 H new ATOM 0 HA LEU A 29 8.074 4.176 2.724 1.00 13.44 H new ATOM 0 HB2 LEU A 29 6.912 2.302 3.826 1.00 65.31 H new ATOM 0 HB3 LEU A 29 7.299 1.253 2.476 1.00 65.31 H new ATOM 0 HG LEU A 29 9.690 1.406 3.002 1.00 24.00 H new ATOM 0 HD11 LEU A 29 10.437 2.490 5.086 1.00 35.03 H new ATOM 0 HD12 LEU A 29 9.734 3.666 3.950 1.00 35.03 H new ATOM 0 HD13 LEU A 29 8.790 3.108 5.352 1.00 35.03 H new ATOM 0 HD21 LEU A 29 9.615 0.171 5.145 1.00 22.52 H new ATOM 0 HD22 LEU A 29 7.943 0.726 5.399 1.00 22.52 H new ATOM 0 HD23 LEU A 29 8.324 -0.358 4.040 1.00 22.52 H new ATOM 490 N ASN A 30 9.744 3.973 1.002 1.00 24.34 N ATOM 491 CA ASN A 30 10.801 3.957 0.006 1.00 31.34 C ATOM 492 C ASN A 30 11.903 3.057 0.522 1.00 63.42 C ATOM 493 O ASN A 30 12.371 3.237 1.654 1.00 25.45 O ATOM 494 CB ASN A 30 11.358 5.384 -0.183 1.00 4.24 C ATOM 495 CG ASN A 30 10.306 6.409 -0.580 1.00 42.32 C ATOM 496 OD1 ASN A 30 10.063 6.652 -1.759 1.00 40.52 O ATOM 497 ND2 ASN A 30 9.677 7.025 0.404 1.00 13.42 N ATOM 0 H ASN A 30 9.836 4.725 1.685 1.00 24.34 H new ATOM 0 HA ASN A 30 10.419 3.597 -0.949 1.00 31.34 H new ATOM 0 HB2 ASN A 30 11.831 5.705 0.745 1.00 4.24 H new ATOM 0 HB3 ASN A 30 12.136 5.362 -0.946 1.00 4.24 H new ATOM 0 HD21 ASN A 30 8.966 7.726 0.195 1.00 13.42 H new ATOM 0 HD22 ASN A 30 9.902 6.800 1.373 1.00 13.42 H new ATOM 504 N THR A 31 12.312 2.083 -0.246 1.00 11.13 N ATOM 505 CA THR A 31 13.312 1.184 0.227 1.00 73.23 C ATOM 506 C THR A 31 14.587 1.316 -0.634 1.00 43.22 C ATOM 507 O THR A 31 14.494 1.494 -1.836 1.00 54.44 O ATOM 508 CB THR A 31 12.755 -0.239 0.174 1.00 32.42 C ATOM 509 OG1 THR A 31 11.456 -0.228 0.767 1.00 42.00 O ATOM 510 CG2 THR A 31 13.614 -1.198 0.966 1.00 74.33 C ATOM 0 H THR A 31 11.969 1.899 -1.189 1.00 11.13 H new ATOM 0 HA THR A 31 13.579 1.423 1.256 1.00 73.23 H new ATOM 0 HB THR A 31 12.731 -0.564 -0.866 1.00 32.42 H new ATOM 0 HG1 THR A 31 10.810 -0.625 0.146 1.00 42.00 H new ATOM 0 HG21 THR A 31 13.190 -2.200 0.907 1.00 74.33 H new ATOM 0 HG22 THR A 31 14.623 -1.207 0.555 1.00 74.33 H new ATOM 0 HG23 THR A 31 13.649 -0.880 2.008 1.00 74.33 H new ATOM 518 N PRO A 32 15.782 1.313 -0.007 1.00 33.35 N ATOM 519 CA PRO A 32 17.066 1.369 -0.735 1.00 23.12 C ATOM 520 C PRO A 32 17.348 0.125 -1.602 1.00 33.32 C ATOM 521 O PRO A 32 17.626 0.239 -2.795 1.00 35.14 O ATOM 522 CB PRO A 32 18.121 1.468 0.378 1.00 62.31 C ATOM 523 CG PRO A 32 17.377 1.866 1.603 1.00 42.32 C ATOM 524 CD PRO A 32 15.985 1.337 1.451 1.00 14.34 C ATOM 0 HA PRO A 32 17.066 2.204 -1.436 1.00 23.12 H new ATOM 0 HB2 PRO A 32 18.630 0.515 0.521 1.00 62.31 H new ATOM 0 HB3 PRO A 32 18.886 2.203 0.128 1.00 62.31 H new ATOM 0 HG2 PRO A 32 17.852 1.456 2.495 1.00 42.32 H new ATOM 0 HG3 PRO A 32 17.369 2.950 1.716 1.00 42.32 H new ATOM 0 HD2 PRO A 32 15.884 0.343 1.886 1.00 14.34 H new ATOM 0 HD3 PRO A 32 15.256 1.978 1.947 1.00 14.34 H new ATOM 532 N ASN A 33 17.287 -1.051 -0.994 1.00 13.24 N ATOM 533 CA ASN A 33 17.654 -2.310 -1.695 1.00 10.20 C ATOM 534 C ASN A 33 16.462 -2.980 -2.365 1.00 63.51 C ATOM 535 O ASN A 33 16.603 -3.990 -3.057 1.00 52.12 O ATOM 536 CB ASN A 33 18.375 -3.283 -0.754 1.00 22.13 C ATOM 537 CG ASN A 33 19.702 -2.736 -0.250 1.00 12.53 C ATOM 538 OD1 ASN A 33 20.752 -2.943 -0.866 1.00 43.12 O ATOM 539 ND2 ASN A 33 19.668 -2.042 0.857 1.00 43.13 N ATOM 0 H ASN A 33 16.992 -1.178 -0.026 1.00 13.24 H new ATOM 0 HA ASN A 33 18.344 -2.029 -2.491 1.00 10.20 H new ATOM 0 HB2 ASN A 33 17.731 -3.504 0.097 1.00 22.13 H new ATOM 0 HB3 ASN A 33 18.549 -4.225 -1.275 1.00 22.13 H new ATOM 0 HD21 ASN A 33 20.528 -1.650 1.240 1.00 43.13 H new ATOM 0 HD22 ASN A 33 18.781 -1.892 1.338 1.00 43.13 H new ATOM 546 N CYS A 34 15.311 -2.428 -2.143 1.00 71.52 N ATOM 547 CA CYS A 34 14.103 -2.853 -2.766 1.00 30.31 C ATOM 548 C CYS A 34 13.574 -1.675 -3.539 1.00 71.44 C ATOM 549 O CYS A 34 14.147 -0.603 -3.453 1.00 44.40 O ATOM 550 CB CYS A 34 13.101 -3.320 -1.730 1.00 64.21 C ATOM 551 SG CYS A 34 13.606 -4.797 -0.788 1.00 63.11 S ATOM 0 H CYS A 34 15.185 -1.644 -1.502 1.00 71.52 H new ATOM 0 HA CYS A 34 14.283 -3.698 -3.430 1.00 30.31 H new ATOM 0 HB2 CYS A 34 12.917 -2.505 -1.030 1.00 64.21 H new ATOM 0 HB3 CYS A 34 12.155 -3.531 -2.229 1.00 64.21 H new ATOM 556 N ALA A 35 12.521 -1.847 -4.291 1.00 20.43 N ATOM 557 CA ALA A 35 12.016 -0.767 -5.102 1.00 72.42 C ATOM 558 C ALA A 35 11.252 0.274 -4.292 1.00 63.21 C ATOM 559 O ALA A 35 11.833 1.230 -3.771 1.00 72.43 O ATOM 560 CB ALA A 35 11.180 -1.290 -6.255 1.00 2.31 C ATOM 0 H ALA A 35 11.997 -2.719 -4.361 1.00 20.43 H new ATOM 0 HA ALA A 35 12.886 -0.258 -5.516 1.00 72.42 H new ATOM 0 HB1 ALA A 35 10.813 -0.452 -6.848 1.00 2.31 H new ATOM 0 HB2 ALA A 35 11.791 -1.939 -6.882 1.00 2.31 H new ATOM 0 HB3 ALA A 35 10.334 -1.855 -5.864 1.00 2.31 H new ATOM 566 N LEU A 36 9.976 0.061 -4.144 1.00 52.34 N ATOM 567 CA LEU A 36 9.121 1.010 -3.501 1.00 20.25 C ATOM 568 C LEU A 36 7.880 0.277 -3.038 1.00 44.15 C ATOM 569 O LEU A 36 7.291 -0.469 -3.803 1.00 20.43 O ATOM 570 CB LEU A 36 8.783 2.129 -4.547 1.00 32.41 C ATOM 571 CG LEU A 36 7.937 3.353 -4.123 1.00 73.21 C ATOM 572 CD1 LEU A 36 6.496 2.996 -3.840 1.00 73.31 C ATOM 573 CD2 LEU A 36 8.558 4.040 -2.928 1.00 71.41 C ATOM 0 H LEU A 36 9.500 -0.781 -4.468 1.00 52.34 H new ATOM 0 HA LEU A 36 9.589 1.475 -2.633 1.00 20.25 H new ATOM 0 HB2 LEU A 36 9.729 2.507 -4.935 1.00 32.41 H new ATOM 0 HB3 LEU A 36 8.266 1.650 -5.379 1.00 32.41 H new ATOM 0 HG LEU A 36 7.932 4.041 -4.968 1.00 73.21 H new ATOM 0 HD11 LEU A 36 5.950 3.893 -3.547 1.00 73.31 H new ATOM 0 HD12 LEU A 36 6.043 2.572 -4.736 1.00 73.31 H new ATOM 0 HD13 LEU A 36 6.454 2.265 -3.032 1.00 73.31 H new ATOM 0 HD21 LEU A 36 7.949 4.898 -2.645 1.00 71.41 H new ATOM 0 HD22 LEU A 36 8.611 3.341 -2.093 1.00 71.41 H new ATOM 0 HD23 LEU A 36 9.563 4.377 -3.183 1.00 71.41 H new ATOM 585 N GLN A 37 7.509 0.445 -1.785 1.00 54.24 N ATOM 586 CA GLN A 37 6.299 -0.179 -1.306 1.00 74.42 C ATOM 587 C GLN A 37 5.262 0.843 -0.932 1.00 2.32 C ATOM 588 O GLN A 37 5.521 1.744 -0.145 1.00 44.13 O ATOM 589 CB GLN A 37 6.504 -1.155 -0.119 1.00 72.30 C ATOM 590 CG GLN A 37 7.248 -2.466 -0.415 1.00 14.43 C ATOM 591 CD GLN A 37 8.751 -2.426 -0.327 1.00 22.05 C ATOM 592 OE1 GLN A 37 9.344 -1.336 -0.609 1.00 71.11 O flip ATOM 593 NE2 GLN A 37 9.365 -3.422 -0.003 1.00 4.03 N flip ATOM 0 H GLN A 37 8.018 0.997 -1.094 1.00 54.24 H new ATOM 0 HA GLN A 37 5.952 -0.776 -2.150 1.00 74.42 H new ATOM 0 HB2 GLN A 37 7.047 -0.626 0.664 1.00 72.30 H new ATOM 0 HB3 GLN A 37 5.524 -1.406 0.287 1.00 72.30 H new ATOM 0 HG2 GLN A 37 6.887 -3.226 0.278 1.00 14.43 H new ATOM 0 HG3 GLN A 37 6.975 -2.793 -1.418 1.00 14.43 H new ATOM 0 HE21 GLN A 37 8.862 -4.282 0.217 1.00 4.03 H new ATOM 0 HE22 GLN A 37 10.383 -3.399 0.049 1.00 4.03 H new ATOM 602 N ILE A 38 4.103 0.708 -1.496 1.00 21.51 N ATOM 603 CA ILE A 38 2.983 1.540 -1.151 1.00 4.53 C ATOM 604 C ILE A 38 2.119 0.722 -0.225 1.00 55.05 C ATOM 605 O ILE A 38 1.832 -0.420 -0.522 1.00 73.43 O ATOM 606 CB ILE A 38 2.157 1.907 -2.402 1.00 54.35 C ATOM 607 CG1 ILE A 38 3.020 2.640 -3.425 1.00 52.44 C ATOM 608 CG2 ILE A 38 0.921 2.740 -2.030 1.00 51.33 C ATOM 609 CD1 ILE A 38 2.302 2.946 -4.716 1.00 55.02 C ATOM 0 H ILE A 38 3.901 0.013 -2.215 1.00 21.51 H new ATOM 0 HA ILE A 38 3.328 2.467 -0.693 1.00 4.53 H new ATOM 0 HB ILE A 38 1.807 0.979 -2.854 1.00 54.35 H new ATOM 0 HG12 ILE A 38 3.374 3.573 -2.987 1.00 52.44 H new ATOM 0 HG13 ILE A 38 3.901 2.036 -3.644 1.00 52.44 H new ATOM 0 HG21 ILE A 38 0.360 2.982 -2.933 1.00 51.33 H new ATOM 0 HG22 ILE A 38 0.287 2.168 -1.352 1.00 51.33 H new ATOM 0 HG23 ILE A 38 1.237 3.661 -1.541 1.00 51.33 H new ATOM 0 HD11 ILE A 38 2.978 3.467 -5.394 1.00 55.02 H new ATOM 0 HD12 ILE A 38 1.971 2.016 -5.178 1.00 55.02 H new ATOM 0 HD13 ILE A 38 1.437 3.576 -4.511 1.00 55.02 H new ATOM 621 N VAL A 39 1.750 1.273 0.883 1.00 12.02 N ATOM 622 CA VAL A 39 0.943 0.579 1.847 1.00 51.33 C ATOM 623 C VAL A 39 -0.357 1.356 2.046 1.00 61.31 C ATOM 624 O VAL A 39 -0.345 2.573 2.265 1.00 12.22 O ATOM 625 CB VAL A 39 1.690 0.439 3.205 1.00 20.43 C ATOM 626 CG1 VAL A 39 0.892 -0.393 4.186 1.00 61.05 C ATOM 627 CG2 VAL A 39 3.084 -0.152 3.015 1.00 34.33 C ATOM 0 H VAL A 39 1.999 2.225 1.153 1.00 12.02 H new ATOM 0 HA VAL A 39 0.731 -0.424 1.478 1.00 51.33 H new ATOM 0 HB VAL A 39 1.801 1.442 3.618 1.00 20.43 H new ATOM 0 HG11 VAL A 39 1.440 -0.473 5.125 1.00 61.05 H new ATOM 0 HG12 VAL A 39 -0.072 0.083 4.367 1.00 61.05 H new ATOM 0 HG13 VAL A 39 0.733 -1.389 3.773 1.00 61.05 H new ATOM 0 HG21 VAL A 39 3.578 -0.236 3.983 1.00 34.33 H new ATOM 0 HG22 VAL A 39 3.002 -1.140 2.562 1.00 34.33 H new ATOM 0 HG23 VAL A 39 3.669 0.498 2.364 1.00 34.33 H new ATOM 637 N ALA A 40 -1.456 0.675 1.959 1.00 32.33 N ATOM 638 CA ALA A 40 -2.742 1.304 2.072 1.00 22.23 C ATOM 639 C ALA A 40 -3.666 0.446 2.866 1.00 12.31 C ATOM 640 O ALA A 40 -3.563 -0.771 2.844 1.00 34.21 O ATOM 641 CB ALA A 40 -3.327 1.528 0.707 1.00 35.34 C ATOM 0 H ALA A 40 -1.491 -0.333 1.808 1.00 32.33 H new ATOM 0 HA ALA A 40 -2.616 2.262 2.576 1.00 22.23 H new ATOM 0 HB1 ALA A 40 -4.302 2.005 0.803 1.00 35.34 H new ATOM 0 HB2 ALA A 40 -2.664 2.171 0.128 1.00 35.34 H new ATOM 0 HB3 ALA A 40 -3.440 0.571 0.198 1.00 35.34 H new ATOM 647 N ARG A 41 -4.572 1.055 3.565 1.00 71.30 N ATOM 648 CA ARG A 41 -5.507 0.289 4.321 1.00 44.33 C ATOM 649 C ARG A 41 -6.843 0.445 3.695 1.00 64.23 C ATOM 650 O ARG A 41 -7.226 1.548 3.323 1.00 44.00 O ATOM 651 CB ARG A 41 -5.535 0.690 5.794 1.00 62.41 C ATOM 652 CG ARG A 41 -6.190 -0.358 6.695 1.00 55.44 C ATOM 653 CD ARG A 41 -5.950 -0.044 8.146 1.00 51.05 C ATOM 654 NE ARG A 41 -6.444 -1.086 9.056 1.00 54.30 N ATOM 655 CZ ARG A 41 -6.164 -1.156 10.372 1.00 31.15 C ATOM 656 NH1 ARG A 41 -5.368 -0.263 10.937 1.00 32.35 N ATOM 657 NH2 ARG A 41 -6.657 -2.143 11.104 1.00 72.04 N ATOM 0 H ARG A 41 -4.683 2.067 3.627 1.00 71.30 H new ATOM 0 HA ARG A 41 -5.203 -0.758 4.307 1.00 44.33 H new ATOM 0 HB2 ARG A 41 -4.515 0.865 6.135 1.00 62.41 H new ATOM 0 HB3 ARG A 41 -6.072 1.633 5.896 1.00 62.41 H new ATOM 0 HG2 ARG A 41 -7.262 -0.393 6.499 1.00 55.44 H new ATOM 0 HG3 ARG A 41 -5.791 -1.345 6.461 1.00 55.44 H new ATOM 0 HD2 ARG A 41 -4.881 0.094 8.309 1.00 51.05 H new ATOM 0 HD3 ARG A 41 -6.434 0.902 8.391 1.00 51.05 H new ATOM 0 HE ARG A 41 -7.044 -1.811 8.662 1.00 54.30 H new ATOM 0 HH11 ARG A 41 -4.961 0.485 10.376 1.00 32.35 H new ATOM 0 HH12 ARG A 41 -5.161 -0.323 11.934 1.00 32.35 H new ATOM 0 HH21 ARG A 41 -7.250 -2.852 10.672 1.00 72.04 H new ATOM 0 HH22 ARG A 41 -6.444 -2.195 12.100 1.00 72.04 H new ATOM 671 N LEU A 42 -7.526 -0.632 3.560 1.00 61.14 N ATOM 672 CA LEU A 42 -8.811 -0.643 2.920 1.00 42.21 C ATOM 673 C LEU A 42 -9.875 -0.145 3.888 1.00 4.42 C ATOM 674 O LEU A 42 -9.727 -0.301 5.099 1.00 71.11 O ATOM 675 CB LEU A 42 -9.102 -2.061 2.427 1.00 61.14 C ATOM 676 CG LEU A 42 -8.032 -2.667 1.500 1.00 34.35 C ATOM 677 CD1 LEU A 42 -8.441 -4.029 1.014 1.00 14.41 C ATOM 678 CD2 LEU A 42 -7.705 -1.744 0.337 1.00 74.12 C ATOM 0 H LEU A 42 -7.215 -1.546 3.890 1.00 61.14 H new ATOM 0 HA LEU A 42 -8.818 0.028 2.061 1.00 42.21 H new ATOM 0 HB2 LEU A 42 -9.220 -2.712 3.293 1.00 61.14 H new ATOM 0 HB3 LEU A 42 -10.056 -2.056 1.899 1.00 61.14 H new ATOM 0 HG LEU A 42 -7.122 -2.781 2.089 1.00 34.35 H new ATOM 0 HD11 LEU A 42 -7.665 -4.431 0.362 1.00 14.41 H new ATOM 0 HD12 LEU A 42 -8.578 -4.694 1.867 1.00 14.41 H new ATOM 0 HD13 LEU A 42 -9.377 -3.952 0.460 1.00 14.41 H new ATOM 0 HD21 LEU A 42 -6.946 -2.208 -0.293 1.00 74.12 H new ATOM 0 HD22 LEU A 42 -8.606 -1.566 -0.251 1.00 74.12 H new ATOM 0 HD23 LEU A 42 -7.328 -0.796 0.720 1.00 74.12 H new ATOM 690 N LYS A 43 -10.910 0.477 3.369 1.00 31.43 N ATOM 691 CA LYS A 43 -11.955 1.029 4.201 1.00 44.31 C ATOM 692 C LYS A 43 -12.843 -0.059 4.767 1.00 33.54 C ATOM 693 O LYS A 43 -12.928 -0.227 5.979 1.00 14.22 O ATOM 694 CB LYS A 43 -12.822 2.049 3.447 1.00 21.12 C ATOM 695 CG LYS A 43 -12.113 3.264 2.892 1.00 21.20 C ATOM 696 CD LYS A 43 -13.121 4.297 2.377 1.00 55.01 C ATOM 697 CE LYS A 43 -14.186 3.667 1.482 1.00 32.33 C ATOM 698 NZ LYS A 43 -15.129 4.669 0.945 1.00 24.24 N ATOM 0 H LYS A 43 -11.050 0.614 2.368 1.00 31.43 H new ATOM 0 HA LYS A 43 -11.450 1.544 5.018 1.00 44.31 H new ATOM 0 HB2 LYS A 43 -13.312 1.534 2.621 1.00 21.12 H new ATOM 0 HB3 LYS A 43 -13.608 2.391 4.120 1.00 21.12 H new ATOM 0 HG2 LYS A 43 -11.490 3.712 3.666 1.00 21.20 H new ATOM 0 HG3 LYS A 43 -11.448 2.964 2.082 1.00 21.20 H new ATOM 0 HD2 LYS A 43 -13.603 4.785 3.224 1.00 55.01 H new ATOM 0 HD3 LYS A 43 -12.593 5.071 1.821 1.00 55.01 H new ATOM 0 HE2 LYS A 43 -13.702 3.147 0.655 1.00 32.33 H new ATOM 0 HE3 LYS A 43 -14.739 2.918 2.050 1.00 32.33 H new ATOM 0 HZ1 LYS A 43 -16.091 4.273 0.941 1.00 24.24 H new ATOM 0 HZ2 LYS A 43 -15.108 5.521 1.542 1.00 24.24 H new ATOM 0 HZ3 LYS A 43 -14.853 4.920 -0.026 1.00 24.24 H new ATOM 712 N ASN A 44 -13.477 -0.818 3.890 1.00 10.23 N ATOM 713 CA ASN A 44 -14.458 -1.818 4.337 1.00 74.13 C ATOM 714 C ASN A 44 -13.788 -3.076 4.852 1.00 1.13 C ATOM 715 O ASN A 44 -14.214 -3.660 5.859 1.00 72.51 O ATOM 716 CB ASN A 44 -15.441 -2.159 3.200 1.00 21.15 C ATOM 717 CG ASN A 44 -16.489 -3.198 3.597 1.00 62.42 C ATOM 718 OD1 ASN A 44 -17.546 -2.855 4.118 1.00 22.43 O ATOM 719 ND2 ASN A 44 -16.226 -4.455 3.320 1.00 1.22 N ATOM 0 H ASN A 44 -13.341 -0.771 2.880 1.00 10.23 H new ATOM 0 HA ASN A 44 -15.014 -1.380 5.165 1.00 74.13 H new ATOM 0 HB2 ASN A 44 -15.946 -1.248 2.881 1.00 21.15 H new ATOM 0 HB3 ASN A 44 -14.879 -2.529 2.342 1.00 21.15 H new ATOM 0 HD21 ASN A 44 -16.910 -5.179 3.538 1.00 1.22 H new ATOM 0 HD22 ASN A 44 -15.338 -4.707 2.887 1.00 1.22 H new ATOM 726 N ASN A 45 -12.720 -3.471 4.201 1.00 20.24 N ATOM 727 CA ASN A 45 -11.997 -4.667 4.592 1.00 42.20 C ATOM 728 C ASN A 45 -11.113 -4.348 5.786 1.00 40.40 C ATOM 729 O ASN A 45 -10.859 -5.198 6.635 1.00 1.02 O ATOM 730 CB ASN A 45 -11.184 -5.227 3.404 1.00 52.00 C ATOM 731 CG ASN A 45 -10.471 -6.537 3.703 1.00 31.21 C ATOM 732 OD1 ASN A 45 -10.922 -7.333 4.520 1.00 62.52 O ATOM 733 ND2 ASN A 45 -9.377 -6.780 3.021 1.00 32.23 N ATOM 0 H ASN A 45 -12.328 -2.983 3.395 1.00 20.24 H new ATOM 0 HA ASN A 45 -12.703 -5.444 4.885 1.00 42.20 H new ATOM 0 HB2 ASN A 45 -11.854 -5.375 2.557 1.00 52.00 H new ATOM 0 HB3 ASN A 45 -10.446 -4.485 3.101 1.00 52.00 H new ATOM 0 HD21 ASN A 45 -8.872 -7.655 3.162 1.00 32.23 H new ATOM 0 HD22 ASN A 45 -9.032 -6.094 2.350 1.00 32.23 H new ATOM 740 N ASN A 46 -10.657 -3.092 5.840 1.00 54.22 N ATOM 741 CA ASN A 46 -9.874 -2.542 6.974 1.00 70.44 C ATOM 742 C ASN A 46 -8.541 -3.276 7.178 1.00 33.13 C ATOM 743 O ASN A 46 -7.886 -3.157 8.194 1.00 44.31 O ATOM 744 CB ASN A 46 -10.774 -2.482 8.249 1.00 30.14 C ATOM 745 CG ASN A 46 -10.127 -1.841 9.470 1.00 52.33 C ATOM 746 OD1 ASN A 46 -10.125 -0.621 9.608 1.00 74.33 O ATOM 747 ND2 ASN A 46 -9.644 -2.646 10.382 1.00 3.40 N ATOM 0 H ASN A 46 -10.818 -2.414 5.095 1.00 54.22 H new ATOM 0 HA ASN A 46 -9.577 -1.520 6.741 1.00 70.44 H new ATOM 0 HB2 ASN A 46 -11.682 -1.930 8.007 1.00 30.14 H new ATOM 0 HB3 ASN A 46 -11.077 -3.496 8.509 1.00 30.14 H new ATOM 0 HD21 ASN A 46 -9.249 -2.264 11.242 1.00 3.40 H new ATOM 0 HD22 ASN A 46 -9.662 -3.655 10.233 1.00 3.40 H new ATOM 754 N ARG A 47 -8.126 -3.983 6.182 1.00 21.13 N ATOM 755 CA ARG A 47 -6.876 -4.622 6.193 1.00 60.31 C ATOM 756 C ARG A 47 -5.898 -3.784 5.442 1.00 62.43 C ATOM 757 O ARG A 47 -6.269 -3.106 4.470 1.00 32.14 O ATOM 758 CB ARG A 47 -7.027 -5.966 5.592 1.00 53.15 C ATOM 759 CG ARG A 47 -7.770 -6.922 6.493 1.00 33.00 C ATOM 760 CD ARG A 47 -8.036 -8.180 5.765 1.00 53.13 C ATOM 761 NE ARG A 47 -8.414 -9.293 6.643 1.00 15.54 N ATOM 762 CZ ARG A 47 -9.477 -10.102 6.460 1.00 4.34 C ATOM 763 NH1 ARG A 47 -10.394 -9.818 5.534 1.00 45.51 N ATOM 764 NH2 ARG A 47 -9.640 -11.172 7.237 1.00 64.22 N ATOM 0 H ARG A 47 -8.663 -4.129 5.327 1.00 21.13 H new ATOM 0 HA ARG A 47 -6.503 -4.743 7.210 1.00 60.31 H new ATOM 0 HB2 ARG A 47 -7.558 -5.879 4.644 1.00 53.15 H new ATOM 0 HB3 ARG A 47 -6.041 -6.374 5.369 1.00 53.15 H new ATOM 0 HG2 ARG A 47 -7.183 -7.125 7.389 1.00 33.00 H new ATOM 0 HG3 ARG A 47 -8.708 -6.474 6.821 1.00 33.00 H new ATOM 0 HD2 ARG A 47 -8.834 -8.011 5.042 1.00 53.13 H new ATOM 0 HD3 ARG A 47 -7.147 -8.459 5.200 1.00 53.13 H new ATOM 0 HE ARG A 47 -7.825 -9.469 7.457 1.00 15.54 H new ATOM 0 HH11 ARG A 47 -10.294 -8.983 4.957 1.00 45.51 H new ATOM 0 HH12 ARG A 47 -11.195 -10.436 5.403 1.00 45.51 H new ATOM 0 HH21 ARG A 47 -8.961 -11.379 7.970 1.00 64.22 H new ATOM 0 HH22 ARG A 47 -10.444 -11.785 7.099 1.00 64.22 H new ATOM 778 N GLN A 48 -4.683 -3.778 5.891 1.00 21.40 N ATOM 779 CA GLN A 48 -3.699 -2.974 5.299 1.00 64.43 C ATOM 780 C GLN A 48 -2.894 -3.800 4.320 1.00 61.45 C ATOM 781 O GLN A 48 -2.263 -4.784 4.692 1.00 14.42 O ATOM 782 CB GLN A 48 -2.837 -2.328 6.371 1.00 13.32 C ATOM 783 CG GLN A 48 -1.991 -1.243 5.835 1.00 1.42 C ATOM 784 CD GLN A 48 -1.313 -0.394 6.897 1.00 31.51 C ATOM 785 OE1 GLN A 48 -1.079 0.796 6.683 1.00 25.41 O ATOM 786 NE2 GLN A 48 -0.988 -0.975 8.023 1.00 51.14 N ATOM 0 H GLN A 48 -4.359 -4.337 6.681 1.00 21.40 H new ATOM 0 HA GLN A 48 -4.163 -2.163 4.738 1.00 64.43 H new ATOM 0 HB2 GLN A 48 -3.478 -1.930 7.158 1.00 13.32 H new ATOM 0 HB3 GLN A 48 -2.203 -3.087 6.829 1.00 13.32 H new ATOM 0 HG2 GLN A 48 -1.226 -1.679 5.192 1.00 1.42 H new ATOM 0 HG3 GLN A 48 -2.604 -0.597 5.207 1.00 1.42 H new ATOM 0 HE21 GLN A 48 -1.197 -1.963 8.166 1.00 51.14 H new ATOM 0 HE22 GLN A 48 -0.525 -0.440 8.758 1.00 51.14 H new ATOM 795 N VAL A 49 -2.944 -3.408 3.088 1.00 40.11 N ATOM 796 CA VAL A 49 -2.303 -4.111 2.003 1.00 31.43 C ATOM 797 C VAL A 49 -1.292 -3.216 1.324 1.00 72.22 C ATOM 798 O VAL A 49 -1.135 -2.054 1.698 1.00 61.40 O ATOM 799 CB VAL A 49 -3.342 -4.587 0.948 1.00 43.34 C ATOM 800 CG1 VAL A 49 -4.280 -5.627 1.542 1.00 34.11 C ATOM 801 CG2 VAL A 49 -4.149 -3.403 0.405 1.00 53.33 C ATOM 0 H VAL A 49 -3.443 -2.569 2.792 1.00 40.11 H new ATOM 0 HA VAL A 49 -1.803 -4.982 2.426 1.00 31.43 H new ATOM 0 HB VAL A 49 -2.794 -5.043 0.124 1.00 43.34 H new ATOM 0 HG11 VAL A 49 -4.997 -5.944 0.785 1.00 34.11 H new ATOM 0 HG12 VAL A 49 -3.702 -6.488 1.878 1.00 34.11 H new ATOM 0 HG13 VAL A 49 -4.813 -5.195 2.389 1.00 34.11 H new ATOM 0 HG21 VAL A 49 -4.869 -3.760 -0.331 1.00 53.33 H new ATOM 0 HG22 VAL A 49 -4.679 -2.917 1.225 1.00 53.33 H new ATOM 0 HG23 VAL A 49 -3.474 -2.688 -0.065 1.00 53.33 H new ATOM 811 N CYS A 50 -0.614 -3.741 0.349 1.00 44.41 N ATOM 812 CA CYS A 50 0.325 -2.957 -0.391 1.00 44.11 C ATOM 813 C CYS A 50 -0.215 -2.680 -1.761 1.00 42.34 C ATOM 814 O CYS A 50 -1.060 -3.421 -2.268 1.00 45.54 O ATOM 815 CB CYS A 50 1.658 -3.650 -0.507 1.00 25.53 C ATOM 816 SG CYS A 50 2.397 -4.128 1.082 1.00 52.32 S ATOM 0 H CYS A 50 -0.694 -4.712 0.047 1.00 44.41 H new ATOM 0 HA CYS A 50 0.476 -2.021 0.147 1.00 44.11 H new ATOM 0 HB2 CYS A 50 1.537 -4.543 -1.121 1.00 25.53 H new ATOM 0 HB3 CYS A 50 2.351 -2.993 -1.033 1.00 25.53 H new ATOM 821 N ILE A 51 0.261 -1.637 -2.352 1.00 21.14 N ATOM 822 CA ILE A 51 -0.163 -1.226 -3.647 1.00 44.34 C ATOM 823 C ILE A 51 1.024 -1.164 -4.582 1.00 21.12 C ATOM 824 O ILE A 51 2.137 -0.816 -4.170 1.00 65.25 O ATOM 825 CB ILE A 51 -0.865 0.147 -3.596 1.00 32.20 C ATOM 826 CG1 ILE A 51 -2.041 0.087 -2.646 1.00 3.04 C ATOM 827 CG2 ILE A 51 -1.319 0.578 -4.969 1.00 14.22 C ATOM 828 CD1 ILE A 51 -2.886 1.345 -2.638 1.00 13.12 C ATOM 0 H ILE A 51 0.972 -1.033 -1.939 1.00 21.14 H new ATOM 0 HA ILE A 51 -0.880 -1.959 -4.018 1.00 44.34 H new ATOM 0 HB ILE A 51 -0.150 0.886 -3.234 1.00 32.20 H new ATOM 0 HG12 ILE A 51 -2.671 -0.761 -2.916 1.00 3.04 H new ATOM 0 HG13 ILE A 51 -1.672 -0.098 -1.637 1.00 3.04 H new ATOM 0 HG21 ILE A 51 -1.810 1.549 -4.902 1.00 14.22 H new ATOM 0 HG22 ILE A 51 -0.456 0.653 -5.631 1.00 14.22 H new ATOM 0 HG23 ILE A 51 -2.019 -0.156 -5.368 1.00 14.22 H new ATOM 0 HD11 ILE A 51 -3.709 1.226 -1.933 1.00 13.12 H new ATOM 0 HD12 ILE A 51 -2.272 2.194 -2.338 1.00 13.12 H new ATOM 0 HD13 ILE A 51 -3.286 1.521 -3.637 1.00 13.12 H new ATOM 840 N ASP A 52 0.787 -1.545 -5.812 1.00 22.41 N ATOM 841 CA ASP A 52 1.791 -1.525 -6.843 1.00 50.44 C ATOM 842 C ASP A 52 1.981 -0.102 -7.365 1.00 33.52 C ATOM 843 O ASP A 52 1.010 0.562 -7.745 1.00 32.15 O ATOM 844 CB ASP A 52 1.371 -2.457 -7.967 1.00 41.02 C ATOM 845 CG ASP A 52 2.354 -2.505 -9.105 1.00 23.12 C ATOM 846 OD1 ASP A 52 2.241 -1.690 -10.037 1.00 52.44 O ATOM 847 OD2 ASP A 52 3.239 -3.371 -9.102 1.00 1.10 O ATOM 0 H ASP A 52 -0.122 -1.882 -6.129 1.00 22.41 H new ATOM 0 HA ASP A 52 2.742 -1.866 -6.434 1.00 50.44 H new ATOM 0 HB2 ASP A 52 1.242 -3.462 -7.566 1.00 41.02 H new ATOM 0 HB3 ASP A 52 0.401 -2.139 -8.349 1.00 41.02 H new ATOM 852 N PRO A 53 3.231 0.380 -7.399 1.00 33.22 N ATOM 853 CA PRO A 53 3.556 1.753 -7.819 1.00 13.22 C ATOM 854 C PRO A 53 3.368 2.032 -9.321 1.00 53.24 C ATOM 855 O PRO A 53 3.695 3.118 -9.797 1.00 23.23 O ATOM 856 CB PRO A 53 5.026 1.902 -7.431 1.00 25.12 C ATOM 857 CG PRO A 53 5.562 0.517 -7.455 1.00 31.22 C ATOM 858 CD PRO A 53 4.443 -0.371 -7.005 1.00 11.12 C ATOM 0 HA PRO A 53 2.881 2.465 -7.344 1.00 13.22 H new ATOM 0 HB2 PRO A 53 5.558 2.545 -8.132 1.00 25.12 H new ATOM 0 HB3 PRO A 53 5.132 2.351 -6.443 1.00 25.12 H new ATOM 0 HG2 PRO A 53 5.896 0.246 -8.457 1.00 31.22 H new ATOM 0 HG3 PRO A 53 6.424 0.422 -6.795 1.00 31.22 H new ATOM 0 HD2 PRO A 53 4.486 -1.347 -7.488 1.00 11.12 H new ATOM 0 HD3 PRO A 53 4.476 -0.546 -5.930 1.00 11.12 H new ATOM 866 N LYS A 54 2.847 1.077 -10.053 1.00 25.53 N ATOM 867 CA LYS A 54 2.632 1.243 -11.479 1.00 30.34 C ATOM 868 C LYS A 54 1.147 1.270 -11.812 1.00 52.34 C ATOM 869 O LYS A 54 0.761 1.231 -12.987 1.00 42.04 O ATOM 870 CB LYS A 54 3.358 0.146 -12.240 1.00 74.23 C ATOM 871 CG LYS A 54 4.866 0.213 -12.058 1.00 1.40 C ATOM 872 CD LYS A 54 5.612 -1.020 -12.569 1.00 22.55 C ATOM 873 CE LYS A 54 5.415 -2.259 -11.673 1.00 33.54 C ATOM 874 NZ LYS A 54 4.059 -2.855 -11.724 1.00 44.42 N ATOM 0 H LYS A 54 2.561 0.169 -9.686 1.00 25.53 H new ATOM 0 HA LYS A 54 3.043 2.204 -11.788 1.00 30.34 H new ATOM 0 HB2 LYS A 54 2.997 -0.826 -11.903 1.00 74.23 H new ATOM 0 HB3 LYS A 54 3.119 0.224 -13.301 1.00 74.23 H new ATOM 0 HG2 LYS A 54 5.245 1.094 -12.576 1.00 1.40 H new ATOM 0 HG3 LYS A 54 5.088 0.346 -10.999 1.00 1.40 H new ATOM 0 HD2 LYS A 54 5.272 -1.251 -13.578 1.00 22.55 H new ATOM 0 HD3 LYS A 54 6.676 -0.792 -12.635 1.00 22.55 H new ATOM 0 HE2 LYS A 54 6.141 -3.018 -11.963 1.00 33.54 H new ATOM 0 HE3 LYS A 54 5.637 -1.983 -10.642 1.00 33.54 H new ATOM 0 HZ1 LYS A 54 4.051 -3.746 -11.187 1.00 44.42 H new ATOM 0 HZ2 LYS A 54 3.373 -2.193 -11.307 1.00 44.42 H new ATOM 0 HZ3 LYS A 54 3.800 -3.045 -12.713 1.00 44.42 H new ATOM 888 N LEU A 55 0.317 1.327 -10.779 1.00 21.14 N ATOM 889 CA LEU A 55 -1.106 1.493 -10.967 1.00 3.05 C ATOM 890 C LEU A 55 -1.428 2.839 -11.601 1.00 12.31 C ATOM 891 O LEU A 55 -0.785 3.852 -11.315 1.00 4.14 O ATOM 892 CB LEU A 55 -1.870 1.331 -9.668 1.00 34.13 C ATOM 893 CG LEU A 55 -2.090 -0.080 -9.135 1.00 55.31 C ATOM 894 CD1 LEU A 55 -2.898 -0.020 -7.866 1.00 51.22 C ATOM 895 CD2 LEU A 55 -2.826 -0.926 -10.148 1.00 43.11 C ATOM 0 H LEU A 55 0.611 1.260 -9.805 1.00 21.14 H new ATOM 0 HA LEU A 55 -1.427 0.704 -11.647 1.00 3.05 H new ATOM 0 HB2 LEU A 55 -1.346 1.899 -8.900 1.00 34.13 H new ATOM 0 HB3 LEU A 55 -2.848 1.795 -9.796 1.00 34.13 H new ATOM 0 HG LEU A 55 -1.116 -0.529 -8.939 1.00 55.31 H new ATOM 0 HD11 LEU A 55 -3.054 -1.030 -7.486 1.00 51.22 H new ATOM 0 HD12 LEU A 55 -2.363 0.569 -7.121 1.00 51.22 H new ATOM 0 HD13 LEU A 55 -3.863 0.444 -8.071 1.00 51.22 H new ATOM 0 HD21 LEU A 55 -2.972 -1.929 -9.747 1.00 43.11 H new ATOM 0 HD22 LEU A 55 -3.795 -0.476 -10.362 1.00 43.11 H new ATOM 0 HD23 LEU A 55 -2.242 -0.984 -11.066 1.00 43.11 H new ATOM 907 N LYS A 56 -2.453 2.847 -12.413 1.00 51.01 N ATOM 908 CA LYS A 56 -2.825 4.005 -13.206 1.00 3.02 C ATOM 909 C LYS A 56 -3.231 5.180 -12.335 1.00 13.12 C ATOM 910 O LYS A 56 -2.821 6.326 -12.591 1.00 72.43 O ATOM 911 CB LYS A 56 -3.939 3.631 -14.174 1.00 71.45 C ATOM 912 CG LYS A 56 -3.574 2.449 -15.048 1.00 45.31 C ATOM 913 CD LYS A 56 -4.687 2.083 -16.001 1.00 41.30 C ATOM 914 CE LYS A 56 -4.318 0.854 -16.820 1.00 73.21 C ATOM 915 NZ LYS A 56 -3.073 1.039 -17.596 1.00 15.10 N ATOM 0 H LYS A 56 -3.065 2.042 -12.549 1.00 51.01 H new ATOM 0 HA LYS A 56 -1.951 4.322 -13.775 1.00 3.02 H new ATOM 0 HB2 LYS A 56 -4.842 3.397 -13.611 1.00 71.45 H new ATOM 0 HB3 LYS A 56 -4.170 4.489 -14.806 1.00 71.45 H new ATOM 0 HG2 LYS A 56 -2.673 2.683 -15.616 1.00 45.31 H new ATOM 0 HG3 LYS A 56 -3.340 1.591 -14.418 1.00 45.31 H new ATOM 0 HD2 LYS A 56 -5.602 1.891 -15.441 1.00 41.30 H new ATOM 0 HD3 LYS A 56 -4.891 2.921 -16.667 1.00 41.30 H new ATOM 0 HE2 LYS A 56 -4.202 -0.001 -16.153 1.00 73.21 H new ATOM 0 HE3 LYS A 56 -5.135 0.618 -17.502 1.00 73.21 H new ATOM 0 HZ1 LYS A 56 -3.200 0.654 -18.554 1.00 15.10 H new ATOM 0 HZ2 LYS A 56 -2.850 2.053 -17.658 1.00 15.10 H new ATOM 0 HZ3 LYS A 56 -2.292 0.541 -17.123 1.00 15.10 H new ATOM 929 N TRP A 57 -4.010 4.913 -11.294 1.00 50.41 N ATOM 930 CA TRP A 57 -4.427 5.988 -10.410 1.00 40.14 C ATOM 931 C TRP A 57 -3.291 6.364 -9.468 1.00 0.21 C ATOM 932 O TRP A 57 -3.260 7.462 -8.916 1.00 70.04 O ATOM 933 CB TRP A 57 -5.716 5.655 -9.634 1.00 25.34 C ATOM 934 CG TRP A 57 -5.618 4.545 -8.617 1.00 2.55 C ATOM 935 CD1 TRP A 57 -5.900 3.226 -8.797 1.00 44.15 C ATOM 936 CD2 TRP A 57 -5.238 4.683 -7.243 1.00 12.15 C ATOM 937 NE1 TRP A 57 -5.723 2.546 -7.628 1.00 42.03 N ATOM 938 CE2 TRP A 57 -5.320 3.412 -6.660 1.00 15.42 C ATOM 939 CE3 TRP A 57 -4.840 5.763 -6.453 1.00 24.03 C ATOM 940 CZ2 TRP A 57 -5.020 3.189 -5.326 1.00 11.31 C ATOM 941 CZ3 TRP A 57 -4.546 5.543 -5.129 1.00 50.41 C ATOM 942 CH2 TRP A 57 -4.637 4.270 -4.576 1.00 63.12 C ATOM 0 H TRP A 57 -4.357 3.986 -11.047 1.00 50.41 H new ATOM 0 HA TRP A 57 -4.666 6.849 -11.034 1.00 40.14 H new ATOM 0 HB2 TRP A 57 -6.050 6.558 -9.123 1.00 25.34 H new ATOM 0 HB3 TRP A 57 -6.490 5.391 -10.354 1.00 25.34 H new ATOM 0 HD1 TRP A 57 -6.218 2.782 -9.729 1.00 44.15 H new ATOM 0 HE1 TRP A 57 -5.870 1.545 -7.500 1.00 42.03 H new ATOM 0 HE3 TRP A 57 -4.765 6.754 -6.875 1.00 24.03 H new ATOM 0 HZ2 TRP A 57 -5.085 2.201 -4.894 1.00 11.31 H new ATOM 0 HZ3 TRP A 57 -4.239 6.372 -4.508 1.00 50.41 H new ATOM 0 HH2 TRP A 57 -4.400 4.130 -3.532 1.00 63.12 H new ATOM 953 N ILE A 58 -2.354 5.449 -9.306 1.00 51.44 N ATOM 954 CA ILE A 58 -1.186 5.672 -8.489 1.00 44.11 C ATOM 955 C ILE A 58 -0.277 6.713 -9.121 1.00 21.34 C ATOM 956 O ILE A 58 0.269 7.553 -8.427 1.00 53.51 O ATOM 957 CB ILE A 58 -0.446 4.340 -8.156 1.00 24.22 C ATOM 958 CG1 ILE A 58 -1.223 3.539 -7.094 1.00 3.20 C ATOM 959 CG2 ILE A 58 0.989 4.552 -7.735 1.00 73.13 C ATOM 960 CD1 ILE A 58 -1.332 4.248 -5.752 1.00 42.42 C ATOM 0 H ILE A 58 -2.386 4.527 -9.741 1.00 51.44 H new ATOM 0 HA ILE A 58 -1.514 6.075 -7.531 1.00 44.11 H new ATOM 0 HB ILE A 58 -0.411 3.760 -9.078 1.00 24.22 H new ATOM 0 HG12 ILE A 58 -2.226 3.333 -7.469 1.00 3.20 H new ATOM 0 HG13 ILE A 58 -0.733 2.576 -6.948 1.00 3.20 H new ATOM 0 HG21 ILE A 58 1.450 3.589 -7.517 1.00 73.13 H new ATOM 0 HG22 ILE A 58 1.536 5.042 -8.541 1.00 73.13 H new ATOM 0 HG23 ILE A 58 1.018 5.178 -6.843 1.00 73.13 H new ATOM 0 HD11 ILE A 58 -1.892 3.624 -5.055 1.00 42.42 H new ATOM 0 HD12 ILE A 58 -0.334 4.430 -5.355 1.00 42.42 H new ATOM 0 HD13 ILE A 58 -1.849 5.199 -5.884 1.00 42.42 H new ATOM 972 N GLN A 59 -0.144 6.678 -10.436 1.00 21.32 N ATOM 973 CA GLN A 59 0.595 7.726 -11.132 1.00 64.04 C ATOM 974 C GLN A 59 -0.070 9.070 -10.958 1.00 51.51 C ATOM 975 O GLN A 59 0.604 10.060 -10.736 1.00 34.32 O ATOM 976 CB GLN A 59 0.857 7.394 -12.606 1.00 74.44 C ATOM 977 CG GLN A 59 2.145 6.599 -12.852 1.00 63.10 C ATOM 978 CD GLN A 59 2.267 5.350 -12.023 1.00 53.11 C ATOM 979 OE1 GLN A 59 1.837 4.281 -12.426 1.00 3.22 O ATOM 980 NE2 GLN A 59 2.879 5.485 -10.857 1.00 61.21 N ATOM 0 H GLN A 59 -0.529 5.950 -11.038 1.00 21.32 H new ATOM 0 HA GLN A 59 1.578 7.782 -10.665 1.00 64.04 H new ATOM 0 HB2 GLN A 59 0.012 6.825 -12.994 1.00 74.44 H new ATOM 0 HB3 GLN A 59 0.903 8.323 -13.174 1.00 74.44 H new ATOM 0 HG2 GLN A 59 2.195 6.328 -13.907 1.00 63.10 H new ATOM 0 HG3 GLN A 59 3.001 7.243 -12.647 1.00 63.10 H new ATOM 0 HE21 GLN A 59 3.221 6.400 -10.564 1.00 61.21 H new ATOM 0 HE22 GLN A 59 3.008 4.674 -10.252 1.00 61.21 H new ATOM 989 N GLU A 60 -1.396 9.087 -11.006 1.00 10.11 N ATOM 990 CA GLU A 60 -2.146 10.312 -10.774 1.00 73.20 C ATOM 991 C GLU A 60 -1.855 10.815 -9.362 1.00 62.42 C ATOM 992 O GLU A 60 -1.536 11.984 -9.157 1.00 55.44 O ATOM 993 CB GLU A 60 -3.648 10.071 -10.944 1.00 21.52 C ATOM 994 CG GLU A 60 -4.045 9.565 -12.319 1.00 42.40 C ATOM 995 CD GLU A 60 -3.654 10.512 -13.423 1.00 70.24 C ATOM 996 OE1 GLU A 60 -4.386 11.495 -13.671 1.00 72.21 O ATOM 997 OE2 GLU A 60 -2.615 10.290 -14.066 1.00 21.33 O ATOM 0 H GLU A 60 -1.972 8.268 -11.203 1.00 10.11 H new ATOM 0 HA GLU A 60 -1.839 11.060 -11.505 1.00 73.20 H new ATOM 0 HB2 GLU A 60 -3.976 9.350 -10.195 1.00 21.52 H new ATOM 0 HB3 GLU A 60 -4.179 11.002 -10.744 1.00 21.52 H new ATOM 0 HG2 GLU A 60 -3.577 8.596 -12.494 1.00 42.40 H new ATOM 0 HG3 GLU A 60 -5.123 9.407 -12.346 1.00 42.40 H new ATOM 1004 N TYR A 61 -1.948 9.905 -8.412 1.00 61.41 N ATOM 1005 CA TYR A 61 -1.648 10.159 -7.014 1.00 34.14 C ATOM 1006 C TYR A 61 -0.213 10.690 -6.800 1.00 71.30 C ATOM 1007 O TYR A 61 -0.010 11.688 -6.114 1.00 55.11 O ATOM 1008 CB TYR A 61 -1.889 8.867 -6.193 1.00 13.54 C ATOM 1009 CG TYR A 61 -1.232 8.870 -4.838 1.00 11.43 C ATOM 1010 CD1 TYR A 61 -1.816 9.474 -3.737 1.00 53.14 C ATOM 1011 CD2 TYR A 61 0.011 8.275 -4.678 1.00 70.43 C ATOM 1012 CE1 TYR A 61 -1.168 9.485 -2.519 1.00 51.43 C ATOM 1013 CE2 TYR A 61 0.650 8.274 -3.500 1.00 53.14 C ATOM 1014 CZ TYR A 61 0.070 8.882 -2.405 1.00 51.42 C ATOM 1015 OH TYR A 61 0.728 8.892 -1.196 1.00 33.01 O ATOM 0 H TYR A 61 -2.241 8.945 -8.594 1.00 61.41 H new ATOM 0 HA TYR A 61 -2.318 10.945 -6.666 1.00 34.14 H new ATOM 0 HB2 TYR A 61 -2.962 8.725 -6.065 1.00 13.54 H new ATOM 0 HB3 TYR A 61 -1.521 8.013 -6.762 1.00 13.54 H new ATOM 0 HD1 TYR A 61 -2.786 9.940 -3.833 1.00 53.14 H new ATOM 0 HD2 TYR A 61 0.477 7.799 -5.528 1.00 70.43 H new ATOM 0 HE1 TYR A 61 -1.624 9.960 -1.663 1.00 51.43 H new ATOM 0 HE2 TYR A 61 1.616 7.799 -3.408 1.00 53.14 H new ATOM 0 HH TYR A 61 0.073 8.903 -0.467 1.00 33.01 H new ATOM 1025 N LEU A 62 0.758 10.021 -7.375 1.00 11.32 N ATOM 1026 CA LEU A 62 2.159 10.383 -7.192 1.00 40.13 C ATOM 1027 C LEU A 62 2.495 11.678 -7.858 1.00 55.44 C ATOM 1028 O LEU A 62 3.156 12.511 -7.281 1.00 3.31 O ATOM 1029 CB LEU A 62 3.064 9.277 -7.681 1.00 52.20 C ATOM 1030 CG LEU A 62 2.964 7.981 -6.901 1.00 75.13 C ATOM 1031 CD1 LEU A 62 3.720 6.914 -7.577 1.00 31.30 C ATOM 1032 CD2 LEU A 62 3.502 8.148 -5.505 1.00 13.34 C ATOM 0 H LEU A 62 0.609 9.214 -7.981 1.00 11.32 H new ATOM 0 HA LEU A 62 2.322 10.519 -6.123 1.00 40.13 H new ATOM 0 HB2 LEU A 62 2.833 9.074 -8.727 1.00 52.20 H new ATOM 0 HB3 LEU A 62 4.095 9.628 -7.644 1.00 52.20 H new ATOM 0 HG LEU A 62 1.910 7.710 -6.849 1.00 75.13 H new ATOM 0 HD11 LEU A 62 3.638 5.991 -7.004 1.00 31.30 H new ATOM 0 HD12 LEU A 62 3.314 6.758 -8.577 1.00 31.30 H new ATOM 0 HD13 LEU A 62 4.769 7.202 -7.652 1.00 31.30 H new ATOM 0 HD21 LEU A 62 3.418 7.204 -4.967 1.00 13.34 H new ATOM 0 HD22 LEU A 62 4.549 8.447 -5.552 1.00 13.34 H new ATOM 0 HD23 LEU A 62 2.929 8.914 -4.983 1.00 13.34 H new ATOM 1044 N GLU A 63 2.025 11.854 -9.060 1.00 24.03 N ATOM 1045 CA GLU A 63 2.280 13.092 -9.786 1.00 74.11 C ATOM 1046 C GLU A 63 1.601 14.263 -9.107 1.00 53.41 C ATOM 1047 O GLU A 63 2.110 15.382 -9.131 1.00 12.24 O ATOM 1048 CB GLU A 63 1.915 12.977 -11.252 1.00 20.21 C ATOM 1049 CG GLU A 63 2.776 11.968 -11.981 1.00 12.41 C ATOM 1050 CD GLU A 63 2.482 11.905 -13.442 1.00 12.24 C ATOM 1051 OE1 GLU A 63 3.002 12.753 -14.193 1.00 4.21 O ATOM 1052 OE2 GLU A 63 1.748 10.996 -13.872 1.00 43.03 O ATOM 0 H GLU A 63 1.465 11.168 -9.566 1.00 24.03 H new ATOM 0 HA GLU A 63 3.353 13.281 -9.760 1.00 74.11 H new ATOM 0 HB2 GLU A 63 0.867 12.690 -11.342 1.00 20.21 H new ATOM 0 HB3 GLU A 63 2.020 13.952 -11.728 1.00 20.21 H new ATOM 0 HG2 GLU A 63 3.826 12.222 -11.837 1.00 12.41 H new ATOM 0 HG3 GLU A 63 2.623 10.982 -11.542 1.00 12.41 H new ATOM 1059 N LYS A 64 0.459 13.982 -8.501 1.00 62.12 N ATOM 1060 CA LYS A 64 -0.240 14.913 -7.626 1.00 14.44 C ATOM 1061 C LYS A 64 0.675 15.304 -6.476 1.00 52.23 C ATOM 1062 O LYS A 64 0.993 16.467 -6.289 1.00 3.45 O ATOM 1063 CB LYS A 64 -1.444 14.200 -7.046 1.00 60.45 C ATOM 1064 CG LYS A 64 -2.067 14.855 -5.847 1.00 2.50 C ATOM 1065 CD LYS A 64 -2.890 16.081 -6.191 1.00 3.01 C ATOM 1066 CE LYS A 64 -3.483 16.693 -4.930 1.00 61.30 C ATOM 1067 NZ LYS A 64 -4.312 17.882 -5.209 1.00 73.21 N ATOM 0 H LYS A 64 -0.017 13.086 -8.604 1.00 62.12 H new ATOM 0 HA LYS A 64 -0.538 15.800 -8.186 1.00 14.44 H new ATOM 0 HB2 LYS A 64 -2.202 14.111 -7.825 1.00 60.45 H new ATOM 0 HB3 LYS A 64 -1.148 13.187 -6.772 1.00 60.45 H new ATOM 0 HG2 LYS A 64 -2.702 14.132 -5.336 1.00 2.50 H new ATOM 0 HG3 LYS A 64 -1.281 15.139 -5.148 1.00 2.50 H new ATOM 0 HD2 LYS A 64 -2.265 16.815 -6.700 1.00 3.01 H new ATOM 0 HD3 LYS A 64 -3.689 15.809 -6.881 1.00 3.01 H new ATOM 0 HE2 LYS A 64 -4.089 15.945 -4.418 1.00 61.30 H new ATOM 0 HE3 LYS A 64 -2.676 16.969 -4.251 1.00 61.30 H new ATOM 0 HZ1 LYS A 64 -4.691 18.258 -4.316 1.00 73.21 H new ATOM 0 HZ2 LYS A 64 -3.731 18.609 -5.673 1.00 73.21 H new ATOM 0 HZ3 LYS A 64 -5.099 17.617 -5.835 1.00 73.21 H new ATOM 1081 N ALA A 65 1.070 14.298 -5.716 1.00 41.32 N ATOM 1082 CA ALA A 65 1.963 14.458 -4.557 1.00 72.03 C ATOM 1083 C ALA A 65 3.287 15.155 -4.923 1.00 12.42 C ATOM 1084 O ALA A 65 3.773 16.001 -4.173 1.00 72.50 O ATOM 1085 CB ALA A 65 2.238 13.105 -3.924 1.00 22.21 C ATOM 0 H ALA A 65 0.783 13.333 -5.879 1.00 41.32 H new ATOM 0 HA ALA A 65 1.452 15.102 -3.841 1.00 72.03 H new ATOM 0 HB1 ALA A 65 2.900 13.232 -3.067 1.00 22.21 H new ATOM 0 HB2 ALA A 65 1.299 12.660 -3.595 1.00 22.21 H new ATOM 0 HB3 ALA A 65 2.713 12.451 -4.655 1.00 22.21 H new ATOM 1091 N LEU A 66 3.856 14.799 -6.065 1.00 54.23 N ATOM 1092 CA LEU A 66 5.091 15.422 -6.534 1.00 72.52 C ATOM 1093 C LEU A 66 4.849 16.874 -6.917 1.00 5.00 C ATOM 1094 O LEU A 66 5.703 17.730 -6.694 1.00 72.33 O ATOM 1095 CB LEU A 66 5.691 14.649 -7.722 1.00 44.00 C ATOM 1096 CG LEU A 66 6.111 13.195 -7.453 1.00 4.33 C ATOM 1097 CD1 LEU A 66 6.639 12.547 -8.724 1.00 13.41 C ATOM 1098 CD2 LEU A 66 7.158 13.124 -6.344 1.00 13.43 C ATOM 0 H LEU A 66 3.484 14.081 -6.687 1.00 54.23 H new ATOM 0 HA LEU A 66 5.809 15.392 -5.714 1.00 72.52 H new ATOM 0 HB2 LEU A 66 4.962 14.649 -8.532 1.00 44.00 H new ATOM 0 HB3 LEU A 66 6.564 15.196 -8.079 1.00 44.00 H new ATOM 0 HG LEU A 66 5.229 12.645 -7.123 1.00 4.33 H new ATOM 0 HD11 LEU A 66 6.931 11.518 -8.514 1.00 13.41 H new ATOM 0 HD12 LEU A 66 5.860 12.554 -9.487 1.00 13.41 H new ATOM 0 HD13 LEU A 66 7.504 13.104 -9.084 1.00 13.41 H new ATOM 0 HD21 LEU A 66 7.438 12.084 -6.174 1.00 13.43 H new ATOM 0 HD22 LEU A 66 8.040 13.693 -6.639 1.00 13.43 H new ATOM 0 HD23 LEU A 66 6.745 13.544 -5.427 1.00 13.43 H new