USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=8 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 22 ASN : amide:sc= -1.45! C(o=-1.4!,f=-7!) USER MOD Set 1.2: A 44 ASN : amide:sc= 0 X(o=-1.4,f=-1.3) USER MOD Set 2.1: A 31 THR OG1 : rot -140:sc= -0.114 USER MOD Set 2.2: A 37 GLN : amide:sc= -4.78! C(o=-4.9!,f=-5.9!) USER MOD Set 3.1: A 27 LYS NZ :NH3+ 155:sc= 1.25 (180deg=0) USER MOD Set 3.2: A 48 GLN : amide:sc= 0.326 K(o=1.6,f=-5.9!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.584 X(o=-0.58,f=-0.45) USER MOD Single : A 30 ASN : amide:sc=-0.00159 X(o=-0.0016,f=-0.0016) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 162:sc= 0.74 (180deg=0.545) USER MOD Single : A 45 ASN : amide:sc= -4.08! C(o=-4.1!,f=-5.2!) USER MOD Single : A 46 ASN : amide:sc= -1.03 K(o=-1,f=-0.23) USER MOD Single : A 54 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0221) USER MOD Single : A 56 LYS NZ :NH3+ 170:sc= -0.0257 (180deg=-0.133) USER MOD Single : A 59 GLN : amide:sc= 0.21 X(o=0.21,f=-0.19) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 166:sc= -0.0126 (180deg=-0.236) USER MOD ----------------------------------------------------------------- ATOM 139 N CYS A 9 11.580 -7.316 3.272 1.00 43.50 N ATOM 140 CA CYS A 9 10.791 -6.235 2.763 1.00 63.45 C ATOM 141 C CYS A 9 9.468 -6.196 3.481 1.00 33.25 C ATOM 142 O CYS A 9 8.947 -7.247 3.861 1.00 65.35 O ATOM 143 CB CYS A 9 10.516 -6.439 1.282 1.00 44.34 C ATOM 144 SG CYS A 9 11.974 -6.456 0.215 1.00 60.53 S ATOM 0 HA CYS A 9 11.339 -5.305 2.916 1.00 63.45 H new ATOM 0 HB2 CYS A 9 9.984 -7.382 1.156 1.00 44.34 H new ATOM 0 HB3 CYS A 9 9.848 -5.648 0.942 1.00 44.34 H new ATOM 149 N PRO A 10 8.924 -4.996 3.726 1.00 25.42 N ATOM 150 CA PRO A 10 7.580 -4.831 4.292 1.00 53.43 C ATOM 151 C PRO A 10 6.499 -5.492 3.405 1.00 74.01 C ATOM 152 O PRO A 10 5.461 -5.943 3.900 1.00 50.14 O ATOM 153 CB PRO A 10 7.399 -3.300 4.317 1.00 22.41 C ATOM 154 CG PRO A 10 8.784 -2.777 4.386 1.00 11.30 C ATOM 155 CD PRO A 10 9.594 -3.693 3.528 1.00 44.12 C ATOM 0 HA PRO A 10 7.477 -5.301 5.270 1.00 53.43 H new ATOM 0 HB2 PRO A 10 6.882 -2.944 3.426 1.00 22.41 H new ATOM 0 HB3 PRO A 10 6.809 -2.982 5.176 1.00 22.41 H new ATOM 0 HG2 PRO A 10 8.835 -1.750 4.023 1.00 11.30 H new ATOM 0 HG3 PRO A 10 9.152 -2.771 5.412 1.00 11.30 H new ATOM 0 HD2 PRO A 10 9.582 -3.386 2.482 1.00 44.12 H new ATOM 0 HD3 PRO A 10 10.638 -3.723 3.839 1.00 44.12 H new ATOM 163 N CYS A 11 6.755 -5.554 2.111 1.00 43.41 N ATOM 164 CA CYS A 11 5.830 -6.166 1.178 1.00 24.24 C ATOM 165 C CYS A 11 6.485 -7.255 0.360 1.00 34.24 C ATOM 166 O CYS A 11 7.690 -7.231 0.120 1.00 44.23 O ATOM 167 CB CYS A 11 5.217 -5.124 0.251 1.00 44.51 C ATOM 168 SG CYS A 11 4.155 -3.912 1.089 1.00 3.03 S ATOM 0 H CYS A 11 7.603 -5.185 1.681 1.00 43.41 H new ATOM 0 HA CYS A 11 5.040 -6.621 1.775 1.00 24.24 H new ATOM 0 HB2 CYS A 11 6.019 -4.594 -0.262 1.00 44.51 H new ATOM 0 HB3 CYS A 11 4.632 -5.634 -0.514 1.00 44.51 H new ATOM 173 N ARG A 12 5.688 -8.218 -0.033 1.00 52.10 N ATOM 174 CA ARG A 12 6.122 -9.295 -0.896 1.00 34.13 C ATOM 175 C ARG A 12 5.452 -9.132 -2.250 1.00 61.32 C ATOM 176 O ARG A 12 6.083 -9.272 -3.306 1.00 12.41 O ATOM 177 CB ARG A 12 5.728 -10.646 -0.300 1.00 4.50 C ATOM 178 CG ARG A 12 6.329 -10.938 1.059 1.00 3.11 C ATOM 179 CD ARG A 12 5.861 -12.281 1.573 1.00 53.32 C ATOM 180 NE ARG A 12 6.425 -12.597 2.885 1.00 12.31 N ATOM 181 CZ ARG A 12 6.144 -13.694 3.591 1.00 72.24 C ATOM 182 NH1 ARG A 12 5.250 -14.564 3.144 1.00 13.32 N ATOM 183 NH2 ARG A 12 6.746 -13.905 4.750 1.00 73.22 N ATOM 0 H ARG A 12 4.707 -8.279 0.240 1.00 52.10 H new ATOM 0 HA ARG A 12 7.207 -9.260 -1.000 1.00 34.13 H new ATOM 0 HB2 ARG A 12 4.642 -10.689 -0.219 1.00 4.50 H new ATOM 0 HB3 ARG A 12 6.027 -11.434 -0.991 1.00 4.50 H new ATOM 0 HG2 ARG A 12 7.417 -10.928 0.991 1.00 3.11 H new ATOM 0 HG3 ARG A 12 6.047 -10.155 1.763 1.00 3.11 H new ATOM 0 HD2 ARG A 12 4.773 -12.285 1.637 1.00 53.32 H new ATOM 0 HD3 ARG A 12 6.141 -13.058 0.862 1.00 53.32 H new ATOM 0 HE ARG A 12 7.081 -11.930 3.290 1.00 12.31 H new ATOM 0 HH11 ARG A 12 4.774 -14.396 2.258 1.00 13.32 H new ATOM 0 HH12 ARG A 12 5.038 -15.401 3.686 1.00 13.32 H new ATOM 0 HH21 ARG A 12 7.424 -13.230 5.103 1.00 73.22 H new ATOM 0 HH22 ARG A 12 6.532 -14.743 5.291 1.00 73.22 H new ATOM 197 N PHE A 13 4.171 -8.831 -2.208 1.00 11.51 N ATOM 198 CA PHE A 13 3.374 -8.633 -3.399 1.00 20.20 C ATOM 199 C PHE A 13 2.819 -7.227 -3.390 1.00 3.22 C ATOM 200 O PHE A 13 2.908 -6.528 -2.379 1.00 1.44 O ATOM 201 CB PHE A 13 2.189 -9.619 -3.435 1.00 41.12 C ATOM 202 CG PHE A 13 2.556 -11.079 -3.445 1.00 54.32 C ATOM 203 CD1 PHE A 13 2.858 -11.724 -4.634 1.00 22.43 C ATOM 204 CD2 PHE A 13 2.585 -11.809 -2.266 1.00 72.23 C ATOM 205 CE1 PHE A 13 3.182 -13.065 -4.649 1.00 40.34 C ATOM 206 CE2 PHE A 13 2.906 -13.149 -2.274 1.00 35.54 C ATOM 207 CZ PHE A 13 3.207 -13.780 -3.467 1.00 2.30 C ATOM 0 H PHE A 13 3.650 -8.716 -1.339 1.00 11.51 H new ATOM 0 HA PHE A 13 4.007 -8.799 -4.271 1.00 20.20 H new ATOM 0 HB2 PHE A 13 1.555 -9.428 -2.569 1.00 41.12 H new ATOM 0 HB3 PHE A 13 1.591 -9.407 -4.321 1.00 41.12 H new ATOM 0 HD1 PHE A 13 2.839 -11.170 -5.561 1.00 22.43 H new ATOM 0 HD2 PHE A 13 2.353 -11.321 -1.331 1.00 72.23 H new ATOM 0 HE1 PHE A 13 3.416 -13.555 -5.583 1.00 40.34 H new ATOM 0 HE2 PHE A 13 2.922 -13.706 -1.349 1.00 35.54 H new ATOM 0 HZ PHE A 13 3.461 -14.830 -3.475 1.00 2.30 H new ATOM 217 N PHE A 14 2.242 -6.820 -4.484 1.00 3.54 N ATOM 218 CA PHE A 14 1.595 -5.533 -4.582 1.00 74.32 C ATOM 219 C PHE A 14 0.272 -5.724 -5.244 1.00 21.11 C ATOM 220 O PHE A 14 0.166 -6.434 -6.256 1.00 3.52 O ATOM 221 CB PHE A 14 2.399 -4.548 -5.416 1.00 61.13 C ATOM 222 CG PHE A 14 3.781 -4.247 -4.941 1.00 73.42 C ATOM 223 CD1 PHE A 14 3.986 -3.577 -3.759 1.00 24.43 C ATOM 224 CD2 PHE A 14 4.876 -4.636 -5.686 1.00 64.50 C ATOM 225 CE1 PHE A 14 5.254 -3.298 -3.321 1.00 5.32 C ATOM 226 CE2 PHE A 14 6.152 -4.360 -5.258 1.00 52.53 C ATOM 227 CZ PHE A 14 6.344 -3.688 -4.072 1.00 73.22 C ATOM 0 H PHE A 14 2.204 -7.371 -5.341 1.00 3.54 H new ATOM 0 HA PHE A 14 1.497 -5.128 -3.575 1.00 74.32 H new ATOM 0 HB2 PHE A 14 2.464 -4.935 -6.433 1.00 61.13 H new ATOM 0 HB3 PHE A 14 1.844 -3.611 -5.467 1.00 61.13 H new ATOM 0 HD1 PHE A 14 3.137 -3.266 -3.168 1.00 24.43 H new ATOM 0 HD2 PHE A 14 4.728 -5.164 -6.617 1.00 64.50 H new ATOM 0 HE1 PHE A 14 5.400 -2.773 -2.389 1.00 5.32 H new ATOM 0 HE2 PHE A 14 7.001 -4.669 -5.850 1.00 52.53 H new ATOM 0 HZ PHE A 14 7.344 -3.467 -3.730 1.00 73.22 H new ATOM 237 N GLU A 15 -0.724 -5.116 -4.695 1.00 22.30 N ATOM 238 CA GLU A 15 -2.025 -5.160 -5.247 1.00 30.10 C ATOM 239 C GLU A 15 -2.076 -4.353 -6.509 1.00 43.31 C ATOM 240 O GLU A 15 -1.625 -3.198 -6.565 1.00 23.40 O ATOM 241 CB GLU A 15 -3.078 -4.740 -4.236 1.00 25.13 C ATOM 242 CG GLU A 15 -3.457 -5.826 -3.231 1.00 65.15 C ATOM 243 CD GLU A 15 -2.286 -6.471 -2.491 1.00 2.14 C ATOM 244 OE1 GLU A 15 -1.802 -5.918 -1.474 1.00 53.23 O ATOM 245 OE2 GLU A 15 -1.847 -7.565 -2.920 1.00 15.13 O ATOM 0 H GLU A 15 -0.651 -4.568 -3.838 1.00 22.30 H new ATOM 0 HA GLU A 15 -2.260 -6.192 -5.508 1.00 30.10 H new ATOM 0 HB2 GLU A 15 -2.714 -3.869 -3.691 1.00 25.13 H new ATOM 0 HB3 GLU A 15 -3.975 -4.429 -4.772 1.00 25.13 H new ATOM 0 HG2 GLU A 15 -4.137 -5.396 -2.496 1.00 65.15 H new ATOM 0 HG3 GLU A 15 -4.008 -6.607 -3.756 1.00 65.15 H new ATOM 252 N SER A 16 -2.599 -4.969 -7.512 1.00 73.24 N ATOM 253 CA SER A 16 -2.609 -4.422 -8.837 1.00 32.12 C ATOM 254 C SER A 16 -4.022 -4.026 -9.257 1.00 24.32 C ATOM 255 O SER A 16 -4.292 -3.781 -10.434 1.00 12.11 O ATOM 256 CB SER A 16 -2.026 -5.460 -9.780 1.00 22.20 C ATOM 257 OG SER A 16 -0.733 -5.878 -9.311 1.00 31.01 O ATOM 0 H SER A 16 -3.042 -5.885 -7.440 1.00 73.24 H new ATOM 0 HA SER A 16 -2.006 -3.514 -8.869 1.00 32.12 H new ATOM 0 HB2 SER A 16 -2.693 -6.319 -9.846 1.00 22.20 H new ATOM 0 HB3 SER A 16 -1.941 -5.044 -10.784 1.00 22.20 H new ATOM 0 HG SER A 16 -0.364 -6.549 -9.923 1.00 31.01 H new ATOM 263 N HIS A 17 -4.902 -3.951 -8.293 1.00 32.40 N ATOM 264 CA HIS A 17 -6.263 -3.527 -8.516 1.00 42.50 C ATOM 265 C HIS A 17 -6.825 -3.047 -7.191 1.00 53.44 C ATOM 266 O HIS A 17 -7.307 -3.839 -6.389 1.00 23.11 O ATOM 267 CB HIS A 17 -7.102 -4.684 -9.105 1.00 32.13 C ATOM 268 CG HIS A 17 -8.519 -4.343 -9.461 1.00 52.33 C ATOM 269 ND1 HIS A 17 -8.891 -3.891 -10.702 1.00 33.30 N ATOM 270 CD2 HIS A 17 -9.659 -4.427 -8.741 1.00 2.22 C ATOM 271 CE1 HIS A 17 -10.195 -3.707 -10.727 1.00 32.33 C ATOM 272 NE2 HIS A 17 -10.685 -4.025 -9.553 1.00 12.25 N ATOM 0 H HIS A 17 -4.694 -4.184 -7.322 1.00 32.40 H new ATOM 0 HA HIS A 17 -6.297 -2.714 -9.241 1.00 42.50 H new ATOM 0 HB2 HIS A 17 -6.601 -5.053 -10.000 1.00 32.13 H new ATOM 0 HB3 HIS A 17 -7.114 -5.503 -8.385 1.00 32.13 H new ATOM 0 HD2 HIS A 17 -9.745 -4.751 -7.714 1.00 2.22 H new ATOM 0 HE1 HIS A 17 -10.765 -3.353 -11.573 1.00 32.33 H new ATOM 0 HE2 HIS A 17 -11.669 -3.980 -9.288 1.00 12.25 H new ATOM 281 N VAL A 18 -6.692 -1.768 -6.934 1.00 72.34 N ATOM 282 CA VAL A 18 -7.122 -1.190 -5.668 1.00 13.31 C ATOM 283 C VAL A 18 -8.061 -0.027 -5.934 1.00 51.44 C ATOM 284 O VAL A 18 -7.870 0.713 -6.904 1.00 21.51 O ATOM 285 CB VAL A 18 -5.906 -0.670 -4.843 1.00 1.13 C ATOM 286 CG1 VAL A 18 -6.342 -0.155 -3.471 1.00 72.04 C ATOM 287 CG2 VAL A 18 -4.848 -1.742 -4.690 1.00 1.03 C ATOM 0 H VAL A 18 -6.287 -1.097 -7.586 1.00 72.34 H new ATOM 0 HA VAL A 18 -7.628 -1.969 -5.097 1.00 13.31 H new ATOM 0 HB VAL A 18 -5.473 0.163 -5.397 1.00 1.13 H new ATOM 0 HG11 VAL A 18 -5.470 0.200 -2.922 1.00 72.04 H new ATOM 0 HG12 VAL A 18 -7.049 0.665 -3.598 1.00 72.04 H new ATOM 0 HG13 VAL A 18 -6.818 -0.962 -2.914 1.00 72.04 H new ATOM 0 HG21 VAL A 18 -4.013 -1.349 -4.110 1.00 1.03 H new ATOM 0 HG22 VAL A 18 -5.274 -2.603 -4.175 1.00 1.03 H new ATOM 0 HG23 VAL A 18 -4.494 -2.047 -5.675 1.00 1.03 H new ATOM 297 N ALA A 19 -9.058 0.149 -5.096 1.00 5.42 N ATOM 298 CA ALA A 19 -9.976 1.222 -5.281 1.00 64.13 C ATOM 299 C ALA A 19 -9.627 2.356 -4.346 1.00 40.43 C ATOM 300 O ALA A 19 -9.484 2.144 -3.145 1.00 34.22 O ATOM 301 CB ALA A 19 -11.402 0.752 -5.048 1.00 64.30 C ATOM 0 H ALA A 19 -9.244 -0.442 -4.285 1.00 5.42 H new ATOM 0 HA ALA A 19 -9.904 1.578 -6.309 1.00 64.13 H new ATOM 0 HB1 ALA A 19 -12.088 1.586 -5.194 1.00 64.30 H new ATOM 0 HB2 ALA A 19 -11.643 -0.044 -5.753 1.00 64.30 H new ATOM 0 HB3 ALA A 19 -11.499 0.376 -4.030 1.00 64.30 H new ATOM 307 N ARG A 20 -9.479 3.554 -4.898 1.00 1.40 N ATOM 308 CA ARG A 20 -9.194 4.760 -4.110 1.00 33.42 C ATOM 309 C ARG A 20 -10.270 4.959 -3.037 1.00 65.24 C ATOM 310 O ARG A 20 -9.980 5.384 -1.916 1.00 50.14 O ATOM 311 CB ARG A 20 -9.133 5.990 -5.033 1.00 43.31 C ATOM 312 CG ARG A 20 -9.068 7.332 -4.308 1.00 14.22 C ATOM 313 CD ARG A 20 -7.789 7.532 -3.496 1.00 4.22 C ATOM 314 NE ARG A 20 -7.880 8.758 -2.666 1.00 31.40 N ATOM 315 CZ ARG A 20 -6.853 9.481 -2.181 1.00 24.12 C ATOM 316 NH1 ARG A 20 -5.599 9.199 -2.513 1.00 24.43 N ATOM 317 NH2 ARG A 20 -7.097 10.507 -1.379 1.00 33.30 N ATOM 0 H ARG A 20 -9.552 3.723 -5.901 1.00 1.40 H new ATOM 0 HA ARG A 20 -8.229 4.638 -3.618 1.00 33.42 H new ATOM 0 HB2 ARG A 20 -8.260 5.899 -5.679 1.00 43.31 H new ATOM 0 HB3 ARG A 20 -10.010 5.985 -5.680 1.00 43.31 H new ATOM 0 HG2 ARG A 20 -9.152 8.135 -5.041 1.00 14.22 H new ATOM 0 HG3 ARG A 20 -9.927 7.417 -3.642 1.00 14.22 H new ATOM 0 HD2 ARG A 20 -7.619 6.666 -2.856 1.00 4.22 H new ATOM 0 HD3 ARG A 20 -6.934 7.604 -4.168 1.00 4.22 H new ATOM 0 HE ARG A 20 -8.818 9.088 -2.439 1.00 31.40 H new ATOM 0 HH11 ARG A 20 -5.401 8.424 -3.145 1.00 24.43 H new ATOM 0 HH12 ARG A 20 -4.834 9.758 -2.136 1.00 24.43 H new ATOM 0 HH21 ARG A 20 -8.058 10.745 -1.133 1.00 33.30 H new ATOM 0 HH22 ARG A 20 -6.324 11.059 -1.008 1.00 33.30 H new ATOM 331 N ALA A 21 -11.492 4.607 -3.385 1.00 42.25 N ATOM 332 CA ALA A 21 -12.627 4.734 -2.493 1.00 35.50 C ATOM 333 C ALA A 21 -12.525 3.780 -1.310 1.00 72.23 C ATOM 334 O ALA A 21 -13.220 3.954 -0.309 1.00 4.42 O ATOM 335 CB ALA A 21 -13.920 4.496 -3.253 1.00 21.10 C ATOM 0 H ALA A 21 -11.726 4.223 -4.300 1.00 42.25 H new ATOM 0 HA ALA A 21 -12.626 5.750 -2.097 1.00 35.50 H new ATOM 0 HB1 ALA A 21 -14.766 4.594 -2.572 1.00 21.10 H new ATOM 0 HB2 ALA A 21 -14.012 5.230 -4.054 1.00 21.10 H new ATOM 0 HB3 ALA A 21 -13.912 3.493 -3.679 1.00 21.10 H new ATOM 341 N ASN A 22 -11.655 2.781 -1.416 1.00 54.33 N ATOM 342 CA ASN A 22 -11.490 1.818 -0.358 1.00 63.34 C ATOM 343 C ASN A 22 -10.172 2.062 0.389 1.00 60.22 C ATOM 344 O ASN A 22 -9.779 1.287 1.220 1.00 13.41 O ATOM 345 CB ASN A 22 -11.511 0.403 -0.927 1.00 30.41 C ATOM 346 CG ASN A 22 -11.563 -0.671 0.153 1.00 34.23 C ATOM 347 OD1 ASN A 22 -12.145 -0.486 1.233 1.00 60.54 O ATOM 348 ND2 ASN A 22 -10.937 -1.757 -0.106 1.00 22.13 N ATOM 0 H ASN A 22 -11.058 2.626 -2.228 1.00 54.33 H new ATOM 0 HA ASN A 22 -12.316 1.931 0.344 1.00 63.34 H new ATOM 0 HB2 ASN A 22 -12.375 0.294 -1.583 1.00 30.41 H new ATOM 0 HB3 ASN A 22 -10.623 0.251 -1.541 1.00 30.41 H new ATOM 0 HD21 ASN A 22 -10.906 -2.505 0.587 1.00 22.13 H new ATOM 0 HD22 ASN A 22 -10.470 -1.874 -1.005 1.00 22.13 H new ATOM 355 N VAL A 23 -9.499 3.145 0.104 1.00 65.21 N ATOM 356 CA VAL A 23 -8.257 3.429 0.790 1.00 75.04 C ATOM 357 C VAL A 23 -8.433 4.413 1.953 1.00 44.11 C ATOM 358 O VAL A 23 -8.940 5.528 1.785 1.00 63.23 O ATOM 359 CB VAL A 23 -7.174 3.927 -0.174 1.00 21.03 C ATOM 360 CG1 VAL A 23 -5.908 4.284 0.580 1.00 63.13 C ATOM 361 CG2 VAL A 23 -6.881 2.865 -1.212 1.00 0.43 C ATOM 0 H VAL A 23 -9.781 3.839 -0.588 1.00 65.21 H new ATOM 0 HA VAL A 23 -7.929 2.480 1.214 1.00 75.04 H new ATOM 0 HB VAL A 23 -7.539 4.824 -0.674 1.00 21.03 H new ATOM 0 HG11 VAL A 23 -5.153 4.635 -0.123 1.00 63.13 H new ATOM 0 HG12 VAL A 23 -6.125 5.071 1.303 1.00 63.13 H new ATOM 0 HG13 VAL A 23 -5.535 3.403 1.103 1.00 63.13 H new ATOM 0 HG21 VAL A 23 -6.111 3.225 -1.894 1.00 0.43 H new ATOM 0 HG22 VAL A 23 -6.532 1.959 -0.717 1.00 0.43 H new ATOM 0 HG23 VAL A 23 -7.789 2.645 -1.774 1.00 0.43 H new ATOM 371 N LYS A 24 -8.040 3.950 3.125 1.00 15.41 N ATOM 372 CA LYS A 24 -7.997 4.726 4.354 1.00 12.33 C ATOM 373 C LYS A 24 -6.874 5.726 4.297 1.00 53.25 C ATOM 374 O LYS A 24 -7.089 6.937 4.323 1.00 54.03 O ATOM 375 CB LYS A 24 -7.720 3.793 5.540 1.00 34.31 C ATOM 376 CG LYS A 24 -8.886 2.990 6.060 1.00 4.23 C ATOM 377 CD LYS A 24 -9.813 3.880 6.855 1.00 64.14 C ATOM 378 CE LYS A 24 -10.960 3.105 7.475 1.00 74.21 C ATOM 379 NZ LYS A 24 -11.770 3.959 8.360 1.00 5.54 N ATOM 0 H LYS A 24 -7.730 2.987 3.254 1.00 15.41 H new ATOM 0 HA LYS A 24 -8.954 5.235 4.471 1.00 12.33 H new ATOM 0 HB2 LYS A 24 -6.932 3.098 5.249 1.00 34.31 H new ATOM 0 HB3 LYS A 24 -7.328 4.394 6.361 1.00 34.31 H new ATOM 0 HG2 LYS A 24 -9.427 2.538 5.228 1.00 4.23 H new ATOM 0 HG3 LYS A 24 -8.526 2.174 6.687 1.00 4.23 H new ATOM 0 HD2 LYS A 24 -9.248 4.380 7.641 1.00 64.14 H new ATOM 0 HD3 LYS A 24 -10.212 4.659 6.205 1.00 64.14 H new ATOM 0 HE2 LYS A 24 -11.591 2.693 6.687 1.00 74.21 H new ATOM 0 HE3 LYS A 24 -10.566 2.261 8.042 1.00 74.21 H new ATOM 0 HZ1 LYS A 24 -12.546 3.399 8.768 1.00 5.54 H new ATOM 0 HZ2 LYS A 24 -11.172 4.332 9.125 1.00 5.54 H new ATOM 0 HZ3 LYS A 24 -12.165 4.750 7.813 1.00 5.54 H new ATOM 393 N HIS A 25 -5.665 5.211 4.204 1.00 53.44 N ATOM 394 CA HIS A 25 -4.506 6.046 4.243 1.00 11.41 C ATOM 395 C HIS A 25 -3.463 5.593 3.250 1.00 33.34 C ATOM 396 O HIS A 25 -3.274 4.386 3.056 1.00 63.23 O ATOM 397 CB HIS A 25 -3.909 6.153 5.684 1.00 53.34 C ATOM 398 CG HIS A 25 -3.300 4.944 6.347 1.00 70.54 C ATOM 399 ND1 HIS A 25 -2.497 5.061 7.450 1.00 71.10 N ATOM 400 CD2 HIS A 25 -3.341 3.631 6.068 1.00 75.30 C ATOM 401 CE1 HIS A 25 -2.067 3.889 7.818 1.00 74.13 C ATOM 402 NE2 HIS A 25 -2.561 2.992 7.001 1.00 43.11 N ATOM 0 H HIS A 25 -5.471 4.215 4.101 1.00 53.44 H new ATOM 0 HA HIS A 25 -4.827 7.046 3.953 1.00 11.41 H new ATOM 0 HB2 HIS A 25 -3.143 6.928 5.659 1.00 53.34 H new ATOM 0 HB3 HIS A 25 -4.704 6.513 6.337 1.00 53.34 H new ATOM 0 HD2 HIS A 25 -3.886 3.164 5.261 1.00 75.30 H new ATOM 0 HE1 HIS A 25 -1.414 3.690 8.655 1.00 74.13 H new ATOM 0 HE2 HIS A 25 -2.394 1.987 7.050 1.00 43.11 H new ATOM 411 N LEU A 26 -2.823 6.552 2.616 1.00 52.24 N ATOM 412 CA LEU A 26 -1.758 6.292 1.666 1.00 43.45 C ATOM 413 C LEU A 26 -0.428 6.512 2.333 1.00 14.11 C ATOM 414 O LEU A 26 -0.221 7.532 3.008 1.00 13.55 O ATOM 415 CB LEU A 26 -1.839 7.205 0.412 1.00 10.02 C ATOM 416 CG LEU A 26 -3.003 7.017 -0.576 1.00 14.03 C ATOM 417 CD1 LEU A 26 -3.032 5.602 -1.130 1.00 43.30 C ATOM 418 CD2 LEU A 26 -4.342 7.416 0.030 1.00 31.00 C ATOM 0 H LEU A 26 -3.027 7.543 2.745 1.00 52.24 H new ATOM 0 HA LEU A 26 -1.869 5.259 1.337 1.00 43.45 H new ATOM 0 HB2 LEU A 26 -1.866 8.238 0.759 1.00 10.02 H new ATOM 0 HB3 LEU A 26 -0.911 7.080 -0.146 1.00 10.02 H new ATOM 0 HG LEU A 26 -2.828 7.694 -1.412 1.00 14.03 H new ATOM 0 HD11 LEU A 26 -3.865 5.500 -1.825 1.00 43.30 H new ATOM 0 HD12 LEU A 26 -2.097 5.396 -1.652 1.00 43.30 H new ATOM 0 HD13 LEU A 26 -3.154 4.893 -0.311 1.00 43.30 H new ATOM 0 HD21 LEU A 26 -5.133 7.266 -0.705 1.00 31.00 H new ATOM 0 HD22 LEU A 26 -4.541 6.802 0.908 1.00 31.00 H new ATOM 0 HD23 LEU A 26 -4.311 8.466 0.321 1.00 31.00 H new ATOM 430 N LYS A 27 0.446 5.573 2.173 1.00 5.32 N ATOM 431 CA LYS A 27 1.766 5.650 2.703 1.00 3.21 C ATOM 432 C LYS A 27 2.718 4.997 1.713 1.00 21.12 C ATOM 433 O LYS A 27 2.541 3.856 1.356 1.00 62.04 O ATOM 434 CB LYS A 27 1.776 4.909 4.051 1.00 13.10 C ATOM 435 CG LYS A 27 3.133 4.760 4.720 1.00 53.42 C ATOM 436 CD LYS A 27 2.999 4.086 6.086 1.00 70.22 C ATOM 437 CE LYS A 27 2.279 2.737 5.998 1.00 74.12 C ATOM 438 NZ LYS A 27 2.201 2.053 7.305 1.00 22.44 N ATOM 0 H LYS A 27 0.257 4.713 1.659 1.00 5.32 H new ATOM 0 HA LYS A 27 2.080 6.682 2.860 1.00 3.21 H new ATOM 0 HB2 LYS A 27 1.111 5.434 4.737 1.00 13.10 H new ATOM 0 HB3 LYS A 27 1.357 3.914 3.899 1.00 13.10 H new ATOM 0 HG2 LYS A 27 3.794 4.172 4.083 1.00 53.42 H new ATOM 0 HG3 LYS A 27 3.594 5.741 4.838 1.00 53.42 H new ATOM 0 HD2 LYS A 27 3.990 3.940 6.516 1.00 70.22 H new ATOM 0 HD3 LYS A 27 2.453 4.744 6.762 1.00 70.22 H new ATOM 0 HE2 LYS A 27 1.272 2.891 5.611 1.00 74.12 H new ATOM 0 HE3 LYS A 27 2.800 2.096 5.286 1.00 74.12 H new ATOM 0 HZ1 LYS A 27 1.389 1.403 7.309 1.00 22.44 H new ATOM 0 HZ2 LYS A 27 3.076 1.515 7.468 1.00 22.44 H new ATOM 0 HZ3 LYS A 27 2.083 2.759 8.060 1.00 22.44 H new ATOM 452 N ILE A 28 3.710 5.711 1.265 1.00 20.20 N ATOM 453 CA ILE A 28 4.650 5.133 0.327 1.00 64.20 C ATOM 454 C ILE A 28 5.988 4.944 1.009 1.00 23.05 C ATOM 455 O ILE A 28 6.567 5.896 1.533 1.00 2.52 O ATOM 456 CB ILE A 28 4.796 5.965 -0.975 1.00 33.54 C ATOM 457 CG1 ILE A 28 3.423 6.126 -1.652 1.00 45.43 C ATOM 458 CG2 ILE A 28 5.769 5.283 -1.926 1.00 41.34 C ATOM 459 CD1 ILE A 28 3.451 6.856 -2.982 1.00 73.41 C ATOM 0 H ILE A 28 3.894 6.680 1.524 1.00 20.20 H new ATOM 0 HA ILE A 28 4.257 4.165 0.017 1.00 64.20 H new ATOM 0 HB ILE A 28 5.185 6.951 -0.722 1.00 33.54 H new ATOM 0 HG12 ILE A 28 2.991 5.137 -1.805 1.00 45.43 H new ATOM 0 HG13 ILE A 28 2.760 6.662 -0.973 1.00 45.43 H new ATOM 0 HG21 ILE A 28 5.864 5.875 -2.836 1.00 41.34 H new ATOM 0 HG22 ILE A 28 6.744 5.195 -1.447 1.00 41.34 H new ATOM 0 HG23 ILE A 28 5.397 4.290 -2.177 1.00 41.34 H new ATOM 0 HD11 ILE A 28 2.439 6.921 -3.383 1.00 73.41 H new ATOM 0 HD12 ILE A 28 3.849 7.860 -2.838 1.00 73.41 H new ATOM 0 HD13 ILE A 28 4.084 6.312 -3.683 1.00 73.41 H new ATOM 471 N LEU A 29 6.454 3.732 1.018 1.00 74.32 N ATOM 472 CA LEU A 29 7.640 3.363 1.736 1.00 0.54 C ATOM 473 C LEU A 29 8.770 2.919 0.800 1.00 64.13 C ATOM 474 O LEU A 29 8.714 1.838 0.195 1.00 42.21 O ATOM 475 CB LEU A 29 7.276 2.256 2.741 1.00 5.33 C ATOM 476 CG LEU A 29 8.392 1.689 3.622 1.00 74.53 C ATOM 477 CD1 LEU A 29 9.072 2.790 4.425 1.00 65.10 C ATOM 478 CD2 LEU A 29 7.806 0.652 4.561 1.00 63.01 C ATOM 0 H LEU A 29 6.015 2.958 0.519 1.00 74.32 H new ATOM 0 HA LEU A 29 8.019 4.236 2.268 1.00 0.54 H new ATOM 0 HB2 LEU A 29 6.497 2.644 3.397 1.00 5.33 H new ATOM 0 HB3 LEU A 29 6.839 1.428 2.182 1.00 5.33 H new ATOM 0 HG LEU A 29 9.144 1.229 2.981 1.00 74.53 H new ATOM 0 HD11 LEU A 29 9.860 2.357 5.041 1.00 65.10 H new ATOM 0 HD12 LEU A 29 9.505 3.523 3.744 1.00 65.10 H new ATOM 0 HD13 LEU A 29 8.338 3.279 5.065 1.00 65.10 H new ATOM 0 HD21 LEU A 29 8.596 0.244 5.191 1.00 63.01 H new ATOM 0 HD22 LEU A 29 7.045 1.117 5.188 1.00 63.01 H new ATOM 0 HD23 LEU A 29 7.355 -0.152 3.979 1.00 63.01 H new ATOM 490 N ASN A 30 9.786 3.747 0.675 1.00 55.45 N ATOM 491 CA ASN A 30 10.961 3.376 -0.091 1.00 24.31 C ATOM 492 C ASN A 30 11.892 2.647 0.835 1.00 3.03 C ATOM 493 O ASN A 30 12.094 3.055 1.980 1.00 34.32 O ATOM 494 CB ASN A 30 11.665 4.586 -0.763 1.00 32.40 C ATOM 495 CG ASN A 30 12.177 5.637 0.205 1.00 31.10 C ATOM 496 OD1 ASN A 30 13.315 5.566 0.689 1.00 23.13 O ATOM 497 ND2 ASN A 30 11.366 6.631 0.469 1.00 12.53 N ATOM 0 H ASN A 30 9.824 4.677 1.091 1.00 55.45 H new ATOM 0 HA ASN A 30 10.655 2.737 -0.919 1.00 24.31 H new ATOM 0 HB2 ASN A 30 12.502 4.219 -1.356 1.00 32.40 H new ATOM 0 HB3 ASN A 30 10.967 5.057 -1.455 1.00 32.40 H new ATOM 0 HD21 ASN A 30 11.665 7.381 1.092 1.00 12.53 H new ATOM 0 HD22 ASN A 30 10.436 6.655 0.051 1.00 12.53 H new ATOM 504 N THR A 31 12.398 1.545 0.390 1.00 14.12 N ATOM 505 CA THR A 31 13.193 0.714 1.230 1.00 10.52 C ATOM 506 C THR A 31 14.579 0.487 0.593 1.00 14.54 C ATOM 507 O THR A 31 14.666 0.036 -0.538 1.00 4.34 O ATOM 508 CB THR A 31 12.420 -0.590 1.435 1.00 61.45 C ATOM 509 OG1 THR A 31 11.142 -0.275 1.998 1.00 72.14 O ATOM 510 CG2 THR A 31 13.120 -1.535 2.348 1.00 42.30 C ATOM 0 H THR A 31 12.273 1.197 -0.561 1.00 14.12 H new ATOM 0 HA THR A 31 13.377 1.178 2.199 1.00 10.52 H new ATOM 0 HB THR A 31 12.328 -1.077 0.464 1.00 61.45 H new ATOM 0 HG1 THR A 31 10.911 -0.941 2.679 1.00 72.14 H new ATOM 0 HG21 THR A 31 12.526 -2.443 2.457 1.00 42.30 H new ATOM 0 HG22 THR A 31 14.096 -1.787 1.932 1.00 42.30 H new ATOM 0 HG23 THR A 31 13.251 -1.068 3.324 1.00 42.30 H new ATOM 518 N PRO A 32 15.678 0.789 1.334 1.00 0.11 N ATOM 519 CA PRO A 32 17.060 0.764 0.803 1.00 21.10 C ATOM 520 C PRO A 32 17.463 -0.548 0.117 1.00 1.34 C ATOM 521 O PRO A 32 18.243 -0.541 -0.840 1.00 1.23 O ATOM 522 CB PRO A 32 17.947 1.021 2.037 1.00 52.42 C ATOM 523 CG PRO A 32 17.051 0.851 3.219 1.00 53.01 C ATOM 524 CD PRO A 32 15.665 1.180 2.755 1.00 32.15 C ATOM 0 HA PRO A 32 17.166 1.508 0.014 1.00 21.10 H new ATOM 0 HB2 PRO A 32 18.781 0.320 2.073 1.00 52.42 H new ATOM 0 HB3 PRO A 32 18.375 2.023 2.010 1.00 52.42 H new ATOM 0 HG2 PRO A 32 17.100 -0.169 3.599 1.00 53.01 H new ATOM 0 HG3 PRO A 32 17.354 1.510 4.033 1.00 53.01 H new ATOM 0 HD2 PRO A 32 14.912 0.628 3.317 1.00 32.15 H new ATOM 0 HD3 PRO A 32 15.441 2.240 2.878 1.00 32.15 H new ATOM 532 N ASN A 33 16.945 -1.655 0.593 1.00 70.33 N ATOM 533 CA ASN A 33 17.289 -2.952 0.021 1.00 62.32 C ATOM 534 C ASN A 33 16.080 -3.597 -0.621 1.00 53.45 C ATOM 535 O ASN A 33 16.076 -4.794 -0.876 1.00 72.41 O ATOM 536 CB ASN A 33 17.859 -3.891 1.096 1.00 22.14 C ATOM 537 CG ASN A 33 19.139 -3.392 1.724 1.00 0.23 C ATOM 538 OD1 ASN A 33 20.235 -3.698 1.261 1.00 44.31 O ATOM 539 ND2 ASN A 33 19.011 -2.621 2.772 1.00 22.10 N ATOM 0 H ASN A 33 16.286 -1.693 1.371 1.00 70.33 H new ATOM 0 HA ASN A 33 18.048 -2.783 -0.742 1.00 62.32 H new ATOM 0 HB2 ASN A 33 17.112 -4.030 1.877 1.00 22.14 H new ATOM 0 HB3 ASN A 33 18.041 -4.869 0.651 1.00 22.14 H new ATOM 0 HD21 ASN A 33 19.840 -2.250 3.236 1.00 22.10 H new ATOM 0 HD22 ASN A 33 18.082 -2.391 3.125 1.00 22.10 H new ATOM 546 N CYS A 34 15.060 -2.819 -0.897 1.00 12.44 N ATOM 547 CA CYS A 34 13.866 -3.369 -1.493 1.00 35.33 C ATOM 548 C CYS A 34 13.346 -2.433 -2.557 1.00 0.41 C ATOM 549 O CYS A 34 13.930 -1.373 -2.804 1.00 3.51 O ATOM 550 CB CYS A 34 12.772 -3.644 -0.477 1.00 42.24 C ATOM 551 SG CYS A 34 11.605 -4.913 -1.039 1.00 52.24 S ATOM 0 H CYS A 34 15.032 -1.815 -0.721 1.00 12.44 H new ATOM 0 HA CYS A 34 14.144 -4.327 -1.934 1.00 35.33 H new ATOM 0 HB2 CYS A 34 13.225 -3.962 0.462 1.00 42.24 H new ATOM 0 HB3 CYS A 34 12.229 -2.721 -0.273 1.00 42.24 H new ATOM 556 N ALA A 35 12.310 -2.843 -3.220 1.00 43.51 N ATOM 557 CA ALA A 35 11.665 -2.047 -4.224 1.00 25.34 C ATOM 558 C ALA A 35 10.850 -0.942 -3.568 1.00 71.24 C ATOM 559 O ALA A 35 10.755 -0.866 -2.328 1.00 0.12 O ATOM 560 CB ALA A 35 10.757 -2.922 -5.056 1.00 53.53 C ATOM 0 H ALA A 35 11.879 -3.756 -3.078 1.00 43.51 H new ATOM 0 HA ALA A 35 12.423 -1.597 -4.865 1.00 25.34 H new ATOM 0 HB1 ALA A 35 10.267 -2.317 -5.819 1.00 53.53 H new ATOM 0 HB2 ALA A 35 11.345 -3.704 -5.536 1.00 53.53 H new ATOM 0 HB3 ALA A 35 10.003 -3.377 -4.414 1.00 53.53 H new ATOM 566 N LEU A 36 10.269 -0.098 -4.378 1.00 12.20 N ATOM 567 CA LEU A 36 9.446 0.954 -3.882 1.00 42.54 C ATOM 568 C LEU A 36 8.088 0.377 -3.544 1.00 3.22 C ATOM 569 O LEU A 36 7.327 -0.029 -4.425 1.00 3.04 O ATOM 570 CB LEU A 36 9.376 2.124 -4.909 1.00 2.35 C ATOM 571 CG LEU A 36 8.604 3.408 -4.500 1.00 51.43 C ATOM 572 CD1 LEU A 36 7.095 3.206 -4.510 1.00 61.13 C ATOM 573 CD2 LEU A 36 9.059 3.862 -3.120 1.00 45.43 C ATOM 0 H LEU A 36 10.357 -0.126 -5.394 1.00 12.20 H new ATOM 0 HA LEU A 36 9.869 1.382 -2.973 1.00 42.54 H new ATOM 0 HB2 LEU A 36 10.398 2.413 -5.156 1.00 2.35 H new ATOM 0 HB3 LEU A 36 8.924 1.739 -5.823 1.00 2.35 H new ATOM 0 HG LEU A 36 8.831 4.176 -5.239 1.00 51.43 H new ATOM 0 HD11 LEU A 36 6.602 4.133 -4.217 1.00 61.13 H new ATOM 0 HD12 LEU A 36 6.772 2.925 -5.512 1.00 61.13 H new ATOM 0 HD13 LEU A 36 6.829 2.416 -3.808 1.00 61.13 H new ATOM 0 HD21 LEU A 36 8.516 4.763 -2.836 1.00 45.43 H new ATOM 0 HD22 LEU A 36 8.860 3.074 -2.394 1.00 45.43 H new ATOM 0 HD23 LEU A 36 10.128 4.074 -3.141 1.00 45.43 H new ATOM 585 N GLN A 37 7.816 0.301 -2.277 1.00 32.00 N ATOM 586 CA GLN A 37 6.588 -0.258 -1.802 1.00 14.04 C ATOM 587 C GLN A 37 5.575 0.805 -1.434 1.00 75.14 C ATOM 588 O GLN A 37 5.857 1.706 -0.654 1.00 13.12 O ATOM 589 CB GLN A 37 6.896 -1.119 -0.612 1.00 41.20 C ATOM 590 CG GLN A 37 7.645 -2.391 -0.959 1.00 34.34 C ATOM 591 CD GLN A 37 8.658 -2.745 0.074 1.00 4.11 C ATOM 592 OE1 GLN A 37 8.893 -3.910 0.363 1.00 32.23 O ATOM 593 NE2 GLN A 37 9.352 -1.755 0.540 1.00 63.20 N ATOM 0 H GLN A 37 8.442 0.626 -1.541 1.00 32.00 H new ATOM 0 HA GLN A 37 6.140 -0.848 -2.602 1.00 14.04 H new ATOM 0 HB2 GLN A 37 7.487 -0.542 0.100 1.00 41.20 H new ATOM 0 HB3 GLN A 37 5.963 -1.381 -0.113 1.00 41.20 H new ATOM 0 HG2 GLN A 37 6.935 -3.211 -1.066 1.00 34.34 H new ATOM 0 HG3 GLN A 37 8.139 -2.269 -1.923 1.00 34.34 H new ATOM 0 HE21 GLN A 37 9.120 -0.799 0.272 1.00 63.20 H new ATOM 0 HE22 GLN A 37 10.130 -1.932 1.175 1.00 63.20 H new ATOM 602 N ILE A 38 4.410 0.703 -1.996 1.00 23.33 N ATOM 603 CA ILE A 38 3.332 1.584 -1.645 1.00 4.53 C ATOM 604 C ILE A 38 2.439 0.828 -0.697 1.00 53.35 C ATOM 605 O ILE A 38 2.192 -0.354 -0.893 1.00 51.23 O ATOM 606 CB ILE A 38 2.527 2.024 -2.890 1.00 15.14 C ATOM 607 CG1 ILE A 38 3.441 2.750 -3.874 1.00 51.13 C ATOM 608 CG2 ILE A 38 1.328 2.904 -2.499 1.00 54.24 C ATOM 609 CD1 ILE A 38 2.762 3.163 -5.148 1.00 43.23 C ATOM 0 H ILE A 38 4.177 0.011 -2.708 1.00 23.33 H new ATOM 0 HA ILE A 38 3.728 2.491 -1.187 1.00 4.53 H new ATOM 0 HB ILE A 38 2.130 1.132 -3.375 1.00 15.14 H new ATOM 0 HG12 ILE A 38 3.850 3.636 -3.388 1.00 51.13 H new ATOM 0 HG13 ILE A 38 4.284 2.103 -4.117 1.00 51.13 H new ATOM 0 HG21 ILE A 38 0.783 3.196 -3.397 1.00 54.24 H new ATOM 0 HG22 ILE A 38 0.666 2.344 -1.839 1.00 54.24 H new ATOM 0 HG23 ILE A 38 1.684 3.796 -1.984 1.00 54.24 H new ATOM 0 HD11 ILE A 38 3.478 3.672 -5.793 1.00 43.23 H new ATOM 0 HD12 ILE A 38 2.378 2.280 -5.658 1.00 43.23 H new ATOM 0 HD13 ILE A 38 1.937 3.837 -4.919 1.00 43.23 H new ATOM 621 N VAL A 39 1.999 1.476 0.328 1.00 12.42 N ATOM 622 CA VAL A 39 1.177 0.863 1.329 1.00 61.42 C ATOM 623 C VAL A 39 -0.127 1.652 1.479 1.00 63.02 C ATOM 624 O VAL A 39 -0.118 2.884 1.536 1.00 73.04 O ATOM 625 CB VAL A 39 1.916 0.825 2.696 1.00 72.41 C ATOM 626 CG1 VAL A 39 1.073 0.154 3.746 1.00 32.01 C ATOM 627 CG2 VAL A 39 3.272 0.138 2.582 1.00 64.23 C ATOM 0 H VAL A 39 2.200 2.461 0.501 1.00 12.42 H new ATOM 0 HA VAL A 39 0.957 -0.159 1.019 1.00 61.42 H new ATOM 0 HB VAL A 39 2.089 1.858 2.999 1.00 72.41 H new ATOM 0 HG11 VAL A 39 1.613 0.141 4.693 1.00 32.01 H new ATOM 0 HG12 VAL A 39 0.139 0.703 3.869 1.00 32.01 H new ATOM 0 HG13 VAL A 39 0.855 -0.869 3.438 1.00 32.01 H new ATOM 0 HG21 VAL A 39 3.759 0.130 3.557 1.00 64.23 H new ATOM 0 HG22 VAL A 39 3.133 -0.887 2.238 1.00 64.23 H new ATOM 0 HG23 VAL A 39 3.895 0.679 1.869 1.00 64.23 H new ATOM 637 N ALA A 40 -1.217 0.955 1.530 1.00 74.22 N ATOM 638 CA ALA A 40 -2.512 1.564 1.697 1.00 51.42 C ATOM 639 C ALA A 40 -3.353 0.680 2.546 1.00 10.52 C ATOM 640 O ALA A 40 -3.234 -0.533 2.482 1.00 63.20 O ATOM 641 CB ALA A 40 -3.174 1.770 0.356 1.00 43.44 C ATOM 0 H ALA A 40 -1.241 -0.062 1.457 1.00 74.22 H new ATOM 0 HA ALA A 40 -2.396 2.537 2.175 1.00 51.42 H new ATOM 0 HB1 ALA A 40 -4.151 2.231 0.500 1.00 43.44 H new ATOM 0 HB2 ALA A 40 -2.553 2.420 -0.260 1.00 43.44 H new ATOM 0 HB3 ALA A 40 -3.296 0.808 -0.141 1.00 43.44 H new ATOM 647 N ARG A 41 -4.177 1.255 3.360 1.00 70.13 N ATOM 648 CA ARG A 41 -5.044 0.448 4.168 1.00 21.20 C ATOM 649 C ARG A 41 -6.409 0.539 3.614 1.00 73.43 C ATOM 650 O ARG A 41 -6.843 1.610 3.239 1.00 51.11 O ATOM 651 CB ARG A 41 -5.033 0.860 5.637 1.00 54.10 C ATOM 652 CG ARG A 41 -5.678 -0.165 6.557 1.00 34.41 C ATOM 653 CD ARG A 41 -5.359 0.137 7.990 1.00 62.25 C ATOM 654 NE ARG A 41 -5.871 -0.870 8.908 1.00 0.25 N ATOM 655 CZ ARG A 41 -5.616 -0.921 10.219 1.00 20.42 C ATOM 656 NH1 ARG A 41 -4.837 -0.003 10.791 1.00 61.22 N ATOM 657 NH2 ARG A 41 -6.139 -1.900 10.952 1.00 54.21 N ATOM 0 H ARG A 41 -4.271 2.263 3.486 1.00 70.13 H new ATOM 0 HA ARG A 41 -4.684 -0.581 4.140 1.00 21.20 H new ATOM 0 HB2 ARG A 41 -4.003 1.023 5.953 1.00 54.10 H new ATOM 0 HB3 ARG A 41 -5.554 1.812 5.744 1.00 54.10 H new ATOM 0 HG2 ARG A 41 -6.758 -0.163 6.411 1.00 34.41 H new ATOM 0 HG3 ARG A 41 -5.323 -1.164 6.303 1.00 34.41 H new ATOM 0 HD2 ARG A 41 -4.278 0.213 8.108 1.00 62.25 H new ATOM 0 HD3 ARG A 41 -5.778 1.108 8.253 1.00 62.25 H new ATOM 0 HE ARG A 41 -6.473 -1.596 8.519 1.00 0.25 H new ATOM 0 HH11 ARG A 41 -4.431 0.744 10.228 1.00 61.22 H new ATOM 0 HH12 ARG A 41 -4.647 -0.048 11.792 1.00 61.22 H new ATOM 0 HH21 ARG A 41 -6.730 -2.606 10.513 1.00 54.21 H new ATOM 0 HH22 ARG A 41 -5.949 -1.945 11.953 1.00 54.21 H new ATOM 671 N LEU A 42 -7.070 -0.555 3.537 1.00 62.54 N ATOM 672 CA LEU A 42 -8.391 -0.584 3.000 1.00 11.45 C ATOM 673 C LEU A 42 -9.392 -0.137 4.061 1.00 22.12 C ATOM 674 O LEU A 42 -9.131 -0.252 5.245 1.00 71.11 O ATOM 675 CB LEU A 42 -8.708 -1.983 2.478 1.00 0.45 C ATOM 676 CG LEU A 42 -7.754 -2.510 1.393 1.00 14.15 C ATOM 677 CD1 LEU A 42 -8.152 -3.892 0.942 1.00 33.11 C ATOM 678 CD2 LEU A 42 -7.677 -1.557 0.215 1.00 52.43 C ATOM 0 H LEU A 42 -6.716 -1.461 3.843 1.00 62.54 H new ATOM 0 HA LEU A 42 -8.463 0.109 2.162 1.00 11.45 H new ATOM 0 HB2 LEU A 42 -8.696 -2.678 3.318 1.00 0.45 H new ATOM 0 HB3 LEU A 42 -9.722 -1.983 2.078 1.00 0.45 H new ATOM 0 HG LEU A 42 -6.760 -2.574 1.835 1.00 14.15 H new ATOM 0 HD11 LEU A 42 -7.459 -4.238 0.175 1.00 33.11 H new ATOM 0 HD12 LEU A 42 -8.123 -4.574 1.791 1.00 33.11 H new ATOM 0 HD13 LEU A 42 -9.162 -3.864 0.533 1.00 33.11 H new ATOM 0 HD21 LEU A 42 -6.995 -1.959 -0.534 1.00 52.43 H new ATOM 0 HD22 LEU A 42 -8.668 -1.439 -0.223 1.00 52.43 H new ATOM 0 HD23 LEU A 42 -7.313 -0.587 0.555 1.00 52.43 H new ATOM 690 N LYS A 43 -10.492 0.399 3.630 1.00 15.14 N ATOM 691 CA LYS A 43 -11.533 0.878 4.500 1.00 53.24 C ATOM 692 C LYS A 43 -12.475 -0.229 4.871 1.00 10.41 C ATOM 693 O LYS A 43 -12.658 -0.530 6.047 1.00 73.42 O ATOM 694 CB LYS A 43 -12.277 1.985 3.789 1.00 24.42 C ATOM 695 CG LYS A 43 -11.403 3.178 3.504 1.00 23.03 C ATOM 696 CD LYS A 43 -12.030 4.129 2.526 1.00 31.00 C ATOM 697 CE LYS A 43 -13.354 4.654 2.987 1.00 60.14 C ATOM 698 NZ LYS A 43 -13.933 5.579 1.997 1.00 61.32 N ATOM 0 H LYS A 43 -10.700 0.521 2.639 1.00 15.14 H new ATOM 0 HA LYS A 43 -11.091 1.255 5.422 1.00 53.24 H new ATOM 0 HB2 LYS A 43 -12.681 1.603 2.852 1.00 24.42 H new ATOM 0 HB3 LYS A 43 -13.125 2.298 4.398 1.00 24.42 H new ATOM 0 HG2 LYS A 43 -11.196 3.704 4.436 1.00 23.03 H new ATOM 0 HG3 LYS A 43 -10.445 2.837 3.111 1.00 23.03 H new ATOM 0 HD2 LYS A 43 -11.353 4.966 2.356 1.00 31.00 H new ATOM 0 HD3 LYS A 43 -12.159 3.624 1.569 1.00 31.00 H new ATOM 0 HE2 LYS A 43 -14.039 3.823 3.157 1.00 60.14 H new ATOM 0 HE3 LYS A 43 -13.233 5.167 3.941 1.00 60.14 H new ATOM 0 HZ1 LYS A 43 -14.951 5.689 2.178 1.00 61.32 H new ATOM 0 HZ2 LYS A 43 -13.466 6.505 2.073 1.00 61.32 H new ATOM 0 HZ3 LYS A 43 -13.791 5.197 1.040 1.00 61.32 H new ATOM 712 N ASN A 44 -13.045 -0.855 3.870 1.00 51.23 N ATOM 713 CA ASN A 44 -14.015 -1.902 4.091 1.00 30.14 C ATOM 714 C ASN A 44 -13.360 -3.172 4.564 1.00 13.32 C ATOM 715 O ASN A 44 -13.928 -3.910 5.371 1.00 33.33 O ATOM 716 CB ASN A 44 -14.871 -2.157 2.849 1.00 5.43 C ATOM 717 CG ASN A 44 -15.735 -0.973 2.485 1.00 62.03 C ATOM 718 OD1 ASN A 44 -15.326 -0.095 1.717 1.00 45.24 O ATOM 719 ND2 ASN A 44 -16.925 -0.937 3.016 1.00 24.43 N ATOM 0 H ASN A 44 -12.853 -0.656 2.888 1.00 51.23 H new ATOM 0 HA ASN A 44 -14.680 -1.555 4.882 1.00 30.14 H new ATOM 0 HB2 ASN A 44 -14.221 -2.400 2.008 1.00 5.43 H new ATOM 0 HB3 ASN A 44 -15.506 -3.026 3.022 1.00 5.43 H new ATOM 0 HD21 ASN A 44 -17.556 -0.165 2.802 1.00 24.43 H new ATOM 0 HD22 ASN A 44 -17.225 -1.681 3.645 1.00 24.43 H new ATOM 726 N ASN A 45 -12.164 -3.430 4.073 1.00 32.30 N ATOM 727 CA ASN A 45 -11.428 -4.620 4.485 1.00 43.12 C ATOM 728 C ASN A 45 -10.576 -4.306 5.718 1.00 42.01 C ATOM 729 O ASN A 45 -10.332 -5.169 6.548 1.00 3.31 O ATOM 730 CB ASN A 45 -10.563 -5.160 3.332 1.00 2.41 C ATOM 731 CG ASN A 45 -9.881 -6.490 3.637 1.00 24.05 C ATOM 732 OD1 ASN A 45 -10.384 -7.306 4.408 1.00 11.15 O ATOM 733 ND2 ASN A 45 -8.759 -6.737 3.003 1.00 22.34 N ATOM 0 H ASN A 45 -11.681 -2.841 3.395 1.00 32.30 H new ATOM 0 HA ASN A 45 -12.142 -5.400 4.748 1.00 43.12 H new ATOM 0 HB2 ASN A 45 -11.188 -5.279 2.447 1.00 2.41 H new ATOM 0 HB3 ASN A 45 -9.801 -4.421 3.086 1.00 2.41 H new ATOM 0 HD21 ASN A 45 -8.279 -7.626 3.143 1.00 22.34 H new ATOM 0 HD22 ASN A 45 -8.367 -6.040 2.370 1.00 22.34 H new ATOM 740 N ASN A 46 -10.132 -3.034 5.811 1.00 31.51 N ATOM 741 CA ASN A 46 -9.347 -2.487 6.971 1.00 23.03 C ATOM 742 C ASN A 46 -7.965 -3.138 7.081 1.00 23.04 C ATOM 743 O ASN A 46 -7.255 -2.965 8.051 1.00 55.44 O ATOM 744 CB ASN A 46 -10.155 -2.627 8.287 1.00 13.34 C ATOM 745 CG ASN A 46 -9.556 -1.886 9.475 1.00 34.22 C ATOM 746 OD1 ASN A 46 -9.639 -2.347 10.609 1.00 65.25 O ATOM 747 ND2 ASN A 46 -9.013 -0.717 9.237 1.00 41.24 N ATOM 0 H ASN A 46 -10.303 -2.340 5.083 1.00 31.51 H new ATOM 0 HA ASN A 46 -9.177 -1.426 6.791 1.00 23.03 H new ATOM 0 HB2 ASN A 46 -11.167 -2.260 8.118 1.00 13.34 H new ATOM 0 HB3 ASN A 46 -10.237 -3.685 8.538 1.00 13.34 H new ATOM 0 HD21 ASN A 46 -8.643 -0.160 10.007 1.00 41.24 H new ATOM 0 HD22 ASN A 46 -8.960 -0.364 8.281 1.00 41.24 H new ATOM 754 N ARG A 47 -7.577 -3.843 6.076 1.00 24.23 N ATOM 755 CA ARG A 47 -6.318 -4.444 6.041 1.00 45.54 C ATOM 756 C ARG A 47 -5.367 -3.618 5.242 1.00 4.44 C ATOM 757 O ARG A 47 -5.765 -2.956 4.271 1.00 31.32 O ATOM 758 CB ARG A 47 -6.471 -5.810 5.504 1.00 61.14 C ATOM 759 CG ARG A 47 -7.153 -6.710 6.492 1.00 53.14 C ATOM 760 CD ARG A 47 -7.457 -8.013 5.884 1.00 13.24 C ATOM 761 NE ARG A 47 -7.789 -9.027 6.887 1.00 13.42 N ATOM 762 CZ ARG A 47 -8.678 -10.011 6.732 1.00 31.05 C ATOM 763 NH1 ARG A 47 -9.400 -10.095 5.619 1.00 23.43 N ATOM 764 NH2 ARG A 47 -8.841 -10.911 7.695 1.00 25.03 N ATOM 0 H ARG A 47 -8.147 -4.013 5.247 1.00 24.23 H new ATOM 0 HA ARG A 47 -5.896 -4.511 7.044 1.00 45.54 H new ATOM 0 HB2 ARG A 47 -7.048 -5.777 4.580 1.00 61.14 H new ATOM 0 HB3 ARG A 47 -5.491 -6.217 5.254 1.00 61.14 H new ATOM 0 HG2 ARG A 47 -6.515 -6.850 7.365 1.00 53.14 H new ATOM 0 HG3 ARG A 47 -8.073 -6.243 6.842 1.00 53.14 H new ATOM 0 HD2 ARG A 47 -8.291 -7.903 5.191 1.00 13.24 H new ATOM 0 HD3 ARG A 47 -6.600 -8.349 5.300 1.00 13.24 H new ATOM 0 HE ARG A 47 -7.299 -8.977 7.780 1.00 13.42 H new ATOM 0 HH11 ARG A 47 -9.276 -9.405 4.878 1.00 23.43 H new ATOM 0 HH12 ARG A 47 -10.078 -10.849 5.506 1.00 23.43 H new ATOM 0 HH21 ARG A 47 -8.288 -10.849 8.550 1.00 25.03 H new ATOM 0 HH22 ARG A 47 -9.519 -11.664 7.580 1.00 25.03 H new ATOM 778 N GLN A 48 -4.143 -3.617 5.657 1.00 3.15 N ATOM 779 CA GLN A 48 -3.145 -2.837 5.053 1.00 64.11 C ATOM 780 C GLN A 48 -2.502 -3.650 3.941 1.00 2.12 C ATOM 781 O GLN A 48 -1.920 -4.713 4.184 1.00 71.33 O ATOM 782 CB GLN A 48 -2.142 -2.432 6.127 1.00 72.42 C ATOM 783 CG GLN A 48 -1.219 -1.352 5.710 1.00 62.40 C ATOM 784 CD GLN A 48 -0.281 -0.884 6.817 1.00 34.01 C ATOM 785 OE1 GLN A 48 0.113 0.285 6.852 1.00 3.03 O ATOM 786 NE2 GLN A 48 0.095 -1.771 7.704 1.00 72.15 N ATOM 0 H GLN A 48 -3.814 -4.176 6.445 1.00 3.15 H new ATOM 0 HA GLN A 48 -3.552 -1.929 4.609 1.00 64.11 H new ATOM 0 HB2 GLN A 48 -2.686 -2.109 7.015 1.00 72.42 H new ATOM 0 HB3 GLN A 48 -1.557 -3.306 6.412 1.00 72.42 H new ATOM 0 HG2 GLN A 48 -0.624 -1.701 4.866 1.00 62.40 H new ATOM 0 HG3 GLN A 48 -1.804 -0.502 5.359 1.00 62.40 H new ATOM 0 HE21 GLN A 48 -0.250 -2.729 7.645 1.00 72.15 H new ATOM 0 HE22 GLN A 48 0.733 -1.504 8.454 1.00 72.15 H new ATOM 795 N VAL A 49 -2.628 -3.167 2.738 1.00 72.24 N ATOM 796 CA VAL A 49 -2.149 -3.865 1.568 1.00 32.13 C ATOM 797 C VAL A 49 -0.943 -3.146 0.990 1.00 2.32 C ATOM 798 O VAL A 49 -0.462 -2.154 1.569 1.00 63.34 O ATOM 799 CB VAL A 49 -3.264 -3.977 0.475 1.00 4.34 C ATOM 800 CG1 VAL A 49 -4.481 -4.710 1.012 1.00 63.34 C ATOM 801 CG2 VAL A 49 -3.664 -2.605 -0.073 1.00 75.11 C ATOM 0 H VAL A 49 -3.069 -2.270 2.535 1.00 72.24 H new ATOM 0 HA VAL A 49 -1.865 -4.872 1.874 1.00 32.13 H new ATOM 0 HB VAL A 49 -2.847 -4.554 -0.350 1.00 4.34 H new ATOM 0 HG11 VAL A 49 -5.240 -4.774 0.233 1.00 63.34 H new ATOM 0 HG12 VAL A 49 -4.193 -5.715 1.322 1.00 63.34 H new ATOM 0 HG13 VAL A 49 -4.884 -4.168 1.868 1.00 63.34 H new ATOM 0 HG21 VAL A 49 -4.440 -2.727 -0.829 1.00 75.11 H new ATOM 0 HG22 VAL A 49 -4.043 -1.985 0.739 1.00 75.11 H new ATOM 0 HG23 VAL A 49 -2.794 -2.124 -0.521 1.00 75.11 H new ATOM 811 N CYS A 50 -0.456 -3.633 -0.118 1.00 64.21 N ATOM 812 CA CYS A 50 0.647 -3.008 -0.794 1.00 50.34 C ATOM 813 C CYS A 50 0.182 -2.656 -2.163 1.00 50.41 C ATOM 814 O CYS A 50 -0.635 -3.350 -2.720 1.00 74.24 O ATOM 815 CB CYS A 50 1.842 -3.939 -0.873 1.00 22.33 C ATOM 816 SG CYS A 50 2.305 -4.650 0.744 1.00 61.02 S ATOM 0 H CYS A 50 -0.811 -4.472 -0.577 1.00 64.21 H new ATOM 0 HA CYS A 50 0.966 -2.121 -0.246 1.00 50.34 H new ATOM 0 HB2 CYS A 50 1.619 -4.748 -1.568 1.00 22.33 H new ATOM 0 HB3 CYS A 50 2.693 -3.394 -1.281 1.00 22.33 H new ATOM 821 N ILE A 51 0.662 -1.597 -2.695 1.00 1.50 N ATOM 822 CA ILE A 51 0.214 -1.155 -3.971 1.00 10.35 C ATOM 823 C ILE A 51 1.357 -1.037 -4.946 1.00 53.41 C ATOM 824 O ILE A 51 2.481 -0.681 -4.570 1.00 32.02 O ATOM 825 CB ILE A 51 -0.556 0.181 -3.865 1.00 31.45 C ATOM 826 CG1 ILE A 51 -1.755 0.008 -2.952 1.00 10.15 C ATOM 827 CG2 ILE A 51 -0.992 0.665 -5.222 1.00 30.11 C ATOM 828 CD1 ILE A 51 -2.690 1.202 -2.932 1.00 2.12 C ATOM 0 H ILE A 51 1.375 -1.009 -2.264 1.00 1.50 H new ATOM 0 HA ILE A 51 -0.473 -1.910 -4.352 1.00 10.35 H new ATOM 0 HB ILE A 51 0.110 0.933 -3.443 1.00 31.45 H new ATOM 0 HG12 ILE A 51 -2.314 -0.874 -3.266 1.00 10.15 H new ATOM 0 HG13 ILE A 51 -1.403 -0.182 -1.938 1.00 10.15 H new ATOM 0 HG21 ILE A 51 -1.531 1.606 -5.117 1.00 30.11 H new ATOM 0 HG22 ILE A 51 -0.116 0.817 -5.853 1.00 30.11 H new ATOM 0 HG23 ILE A 51 -1.645 -0.078 -5.681 1.00 30.11 H new ATOM 0 HD11 ILE A 51 -3.522 1.001 -2.257 1.00 2.12 H new ATOM 0 HD12 ILE A 51 -2.148 2.083 -2.588 1.00 2.12 H new ATOM 0 HD13 ILE A 51 -3.073 1.381 -3.937 1.00 2.12 H new ATOM 840 N ASP A 52 1.075 -1.382 -6.180 1.00 0.30 N ATOM 841 CA ASP A 52 2.036 -1.279 -7.234 1.00 25.44 C ATOM 842 C ASP A 52 2.034 0.134 -7.783 1.00 61.14 C ATOM 843 O ASP A 52 0.963 0.697 -8.060 1.00 23.01 O ATOM 844 CB ASP A 52 1.705 -2.250 -8.346 1.00 35.43 C ATOM 845 CG ASP A 52 2.769 -2.275 -9.426 1.00 31.14 C ATOM 846 OD1 ASP A 52 3.720 -3.072 -9.313 1.00 74.15 O ATOM 847 OD2 ASP A 52 2.671 -1.497 -10.406 1.00 24.54 O ATOM 0 H ASP A 52 0.167 -1.742 -6.475 1.00 0.30 H new ATOM 0 HA ASP A 52 3.022 -1.520 -6.836 1.00 25.44 H new ATOM 0 HB2 ASP A 52 1.591 -3.251 -7.929 1.00 35.43 H new ATOM 0 HB3 ASP A 52 0.747 -1.978 -8.789 1.00 35.43 H new ATOM 852 N PRO A 53 3.217 0.727 -7.942 1.00 30.04 N ATOM 853 CA PRO A 53 3.367 2.097 -8.434 1.00 21.23 C ATOM 854 C PRO A 53 2.768 2.349 -9.826 1.00 54.43 C ATOM 855 O PRO A 53 2.496 3.487 -10.177 1.00 30.04 O ATOM 856 CB PRO A 53 4.893 2.312 -8.466 1.00 65.40 C ATOM 857 CG PRO A 53 5.479 0.941 -8.405 1.00 70.33 C ATOM 858 CD PRO A 53 4.519 0.120 -7.618 1.00 11.25 C ATOM 0 HA PRO A 53 2.824 2.788 -7.789 1.00 21.23 H new ATOM 0 HB2 PRO A 53 5.199 2.832 -9.374 1.00 65.40 H new ATOM 0 HB3 PRO A 53 5.223 2.920 -7.624 1.00 65.40 H new ATOM 0 HG2 PRO A 53 5.616 0.530 -9.405 1.00 70.33 H new ATOM 0 HG3 PRO A 53 6.460 0.957 -7.930 1.00 70.33 H new ATOM 0 HD2 PRO A 53 4.557 -0.931 -7.906 1.00 11.25 H new ATOM 0 HD3 PRO A 53 4.731 0.166 -6.550 1.00 11.25 H new ATOM 866 N LYS A 54 2.530 1.305 -10.604 1.00 62.33 N ATOM 867 CA LYS A 54 2.067 1.494 -11.973 1.00 64.03 C ATOM 868 C LYS A 54 0.573 1.391 -12.131 1.00 64.13 C ATOM 869 O LYS A 54 0.056 1.243 -13.247 1.00 45.42 O ATOM 870 CB LYS A 54 2.840 0.615 -12.944 1.00 62.11 C ATOM 871 CG LYS A 54 4.304 0.938 -12.933 1.00 60.02 C ATOM 872 CD LYS A 54 4.541 2.375 -13.345 1.00 34.11 C ATOM 873 CE LYS A 54 5.944 2.775 -13.071 1.00 24.33 C ATOM 874 NZ LYS A 54 6.930 1.998 -13.856 1.00 40.21 N ATOM 0 H LYS A 54 2.647 0.333 -10.319 1.00 62.33 H new ATOM 0 HA LYS A 54 2.289 2.529 -12.234 1.00 64.03 H new ATOM 0 HB2 LYS A 54 2.696 -0.433 -12.681 1.00 62.11 H new ATOM 0 HB3 LYS A 54 2.445 0.749 -13.951 1.00 62.11 H new ATOM 0 HG2 LYS A 54 4.711 0.769 -11.936 1.00 60.02 H new ATOM 0 HG3 LYS A 54 4.834 0.269 -13.611 1.00 60.02 H new ATOM 0 HD2 LYS A 54 4.324 2.495 -14.407 1.00 34.11 H new ATOM 0 HD3 LYS A 54 3.858 3.031 -12.804 1.00 34.11 H new ATOM 0 HE2 LYS A 54 6.064 3.835 -13.294 1.00 24.33 H new ATOM 0 HE3 LYS A 54 6.152 2.647 -12.009 1.00 24.33 H new ATOM 0 HZ1 LYS A 54 7.886 2.366 -13.674 1.00 40.21 H new ATOM 0 HZ2 LYS A 54 6.885 0.997 -13.576 1.00 40.21 H new ATOM 0 HZ3 LYS A 54 6.713 2.084 -14.869 1.00 40.21 H new ATOM 888 N LEU A 55 -0.122 1.519 -11.042 1.00 10.42 N ATOM 889 CA LEU A 55 -1.550 1.626 -11.092 1.00 25.34 C ATOM 890 C LEU A 55 -1.932 2.990 -11.644 1.00 43.24 C ATOM 891 O LEU A 55 -1.213 3.974 -11.435 1.00 44.12 O ATOM 892 CB LEU A 55 -2.171 1.403 -9.733 1.00 23.44 C ATOM 893 CG LEU A 55 -2.338 -0.032 -9.259 1.00 24.13 C ATOM 894 CD1 LEU A 55 -2.975 -0.041 -7.894 1.00 41.53 C ATOM 895 CD2 LEU A 55 -3.223 -0.793 -10.215 1.00 13.04 C ATOM 0 H LEU A 55 0.277 1.552 -10.104 1.00 10.42 H new ATOM 0 HA LEU A 55 -1.935 0.848 -11.751 1.00 25.34 H new ATOM 0 HB2 LEU A 55 -1.565 1.931 -8.997 1.00 23.44 H new ATOM 0 HB3 LEU A 55 -3.154 1.873 -9.732 1.00 23.44 H new ATOM 0 HG LEU A 55 -1.357 -0.505 -9.216 1.00 24.13 H new ATOM 0 HD11 LEU A 55 -3.094 -1.070 -7.555 1.00 41.53 H new ATOM 0 HD12 LEU A 55 -2.340 0.501 -7.193 1.00 41.53 H new ATOM 0 HD13 LEU A 55 -3.952 0.440 -7.945 1.00 41.53 H new ATOM 0 HD21 LEU A 55 -3.337 -1.820 -9.867 1.00 13.04 H new ATOM 0 HD22 LEU A 55 -4.202 -0.316 -10.263 1.00 13.04 H new ATOM 0 HD23 LEU A 55 -2.771 -0.794 -11.207 1.00 13.04 H new ATOM 907 N LYS A 56 -3.055 3.058 -12.318 1.00 11.22 N ATOM 908 CA LYS A 56 -3.459 4.274 -13.002 1.00 33.30 C ATOM 909 C LYS A 56 -3.745 5.404 -12.036 1.00 24.31 C ATOM 910 O LYS A 56 -3.247 6.519 -12.216 1.00 74.42 O ATOM 911 CB LYS A 56 -4.642 4.023 -13.930 1.00 2.34 C ATOM 912 CG LYS A 56 -4.351 2.998 -15.019 1.00 50.12 C ATOM 913 CD LYS A 56 -5.537 2.799 -15.954 1.00 0.14 C ATOM 914 CE LYS A 56 -5.900 4.080 -16.706 1.00 71.34 C ATOM 915 NZ LYS A 56 -4.778 4.591 -17.529 1.00 53.12 N ATOM 0 H LYS A 56 -3.712 2.283 -12.411 1.00 11.22 H new ATOM 0 HA LYS A 56 -2.615 4.588 -13.617 1.00 33.30 H new ATOM 0 HB2 LYS A 56 -5.492 3.682 -13.339 1.00 2.34 H new ATOM 0 HB3 LYS A 56 -4.935 4.964 -14.396 1.00 2.34 H new ATOM 0 HG2 LYS A 56 -3.485 3.321 -15.597 1.00 50.12 H new ATOM 0 HG3 LYS A 56 -4.090 2.045 -14.558 1.00 50.12 H new ATOM 0 HD2 LYS A 56 -5.304 2.012 -16.671 1.00 0.14 H new ATOM 0 HD3 LYS A 56 -6.399 2.461 -15.378 1.00 0.14 H new ATOM 0 HE2 LYS A 56 -6.760 3.890 -17.348 1.00 71.34 H new ATOM 0 HE3 LYS A 56 -6.200 4.845 -15.990 1.00 71.34 H new ATOM 0 HZ1 LYS A 56 -5.120 5.355 -18.146 1.00 53.12 H new ATOM 0 HZ2 LYS A 56 -4.029 4.957 -16.907 1.00 53.12 H new ATOM 0 HZ3 LYS A 56 -4.396 3.820 -18.113 1.00 53.12 H new ATOM 929 N TRP A 57 -4.502 5.123 -10.982 1.00 50.32 N ATOM 930 CA TRP A 57 -4.800 6.166 -10.008 1.00 63.33 C ATOM 931 C TRP A 57 -3.575 6.467 -9.173 1.00 51.41 C ATOM 932 O TRP A 57 -3.469 7.524 -8.574 1.00 2.31 O ATOM 933 CB TRP A 57 -6.018 5.845 -9.109 1.00 13.13 C ATOM 934 CG TRP A 57 -5.858 4.673 -8.184 1.00 14.14 C ATOM 935 CD1 TRP A 57 -5.989 3.353 -8.489 1.00 54.34 C ATOM 936 CD2 TRP A 57 -5.574 4.729 -6.784 1.00 65.13 C ATOM 937 NE1 TRP A 57 -5.802 2.594 -7.376 1.00 33.53 N ATOM 938 CE2 TRP A 57 -5.543 3.410 -6.315 1.00 35.34 C ATOM 939 CE3 TRP A 57 -5.341 5.773 -5.884 1.00 62.54 C ATOM 940 CZ2 TRP A 57 -5.290 3.096 -4.991 1.00 65.13 C ATOM 941 CZ3 TRP A 57 -5.089 5.462 -4.564 1.00 72.30 C ATOM 942 CH2 TRP A 57 -5.066 4.136 -4.128 1.00 34.14 C ATOM 0 H TRP A 57 -4.910 4.210 -10.783 1.00 50.32 H new ATOM 0 HA TRP A 57 -5.078 7.053 -10.577 1.00 63.33 H new ATOM 0 HB2 TRP A 57 -6.246 6.727 -8.511 1.00 13.13 H new ATOM 0 HB3 TRP A 57 -6.881 5.663 -9.750 1.00 13.13 H new ATOM 0 HD1 TRP A 57 -6.209 2.965 -9.472 1.00 54.34 H new ATOM 0 HE1 TRP A 57 -5.848 1.576 -7.341 1.00 33.53 H new ATOM 0 HE3 TRP A 57 -5.358 6.801 -6.215 1.00 62.54 H new ATOM 0 HZ2 TRP A 57 -5.270 2.071 -4.651 1.00 65.13 H new ATOM 0 HZ3 TRP A 57 -4.907 6.257 -3.856 1.00 72.30 H new ATOM 0 HH2 TRP A 57 -4.867 3.925 -3.088 1.00 34.14 H new ATOM 953 N ILE A 58 -2.649 5.541 -9.159 1.00 1.31 N ATOM 954 CA ILE A 58 -1.414 5.716 -8.442 1.00 1.24 C ATOM 955 C ILE A 58 -0.502 6.668 -9.186 1.00 33.02 C ATOM 956 O ILE A 58 0.079 7.555 -8.585 1.00 25.25 O ATOM 957 CB ILE A 58 -0.725 4.367 -8.142 1.00 4.52 C ATOM 958 CG1 ILE A 58 -1.558 3.558 -7.144 1.00 62.44 C ATOM 959 CG2 ILE A 58 0.688 4.553 -7.630 1.00 5.11 C ATOM 960 CD1 ILE A 58 -1.735 4.229 -5.791 1.00 61.41 C ATOM 0 H ILE A 58 -2.731 4.647 -9.644 1.00 1.31 H new ATOM 0 HA ILE A 58 -1.645 6.162 -7.474 1.00 1.24 H new ATOM 0 HB ILE A 58 -0.658 3.815 -9.080 1.00 4.52 H new ATOM 0 HG12 ILE A 58 -2.541 3.371 -7.576 1.00 62.44 H new ATOM 0 HG13 ILE A 58 -1.085 2.587 -6.996 1.00 62.44 H new ATOM 0 HG21 ILE A 58 1.134 3.579 -7.432 1.00 5.11 H new ATOM 0 HG22 ILE A 58 1.280 5.078 -8.379 1.00 5.11 H new ATOM 0 HG23 ILE A 58 0.668 5.136 -6.710 1.00 5.11 H new ATOM 0 HD11 ILE A 58 -2.337 3.590 -5.144 1.00 61.41 H new ATOM 0 HD12 ILE A 58 -0.758 4.391 -5.335 1.00 61.41 H new ATOM 0 HD13 ILE A 58 -2.237 5.187 -5.923 1.00 61.41 H new ATOM 972 N GLN A 59 -0.409 6.515 -10.495 1.00 51.23 N ATOM 973 CA GLN A 59 0.370 7.458 -11.296 1.00 14.32 C ATOM 974 C GLN A 59 -0.177 8.866 -11.114 1.00 2.33 C ATOM 975 O GLN A 59 0.589 9.832 -10.964 1.00 2.04 O ATOM 976 CB GLN A 59 0.367 7.078 -12.762 1.00 1.24 C ATOM 977 CG GLN A 59 1.169 5.822 -13.107 1.00 32.04 C ATOM 978 CD GLN A 59 2.667 5.998 -12.868 1.00 51.22 C ATOM 979 OE1 GLN A 59 3.395 6.436 -13.757 1.00 13.24 O ATOM 980 NE2 GLN A 59 3.139 5.635 -11.712 1.00 52.13 N ATOM 0 H GLN A 59 -0.852 5.763 -11.023 1.00 51.23 H new ATOM 0 HA GLN A 59 1.403 7.424 -10.949 1.00 14.32 H new ATOM 0 HB2 GLN A 59 -0.665 6.931 -13.081 1.00 1.24 H new ATOM 0 HB3 GLN A 59 0.763 7.914 -13.339 1.00 1.24 H new ATOM 0 HG2 GLN A 59 0.805 4.987 -12.508 1.00 32.04 H new ATOM 0 HG3 GLN A 59 0.999 5.563 -14.152 1.00 32.04 H new ATOM 0 HE21 GLN A 59 2.510 5.275 -10.994 1.00 52.13 H new ATOM 0 HE22 GLN A 59 4.139 5.710 -11.523 1.00 52.13 H new ATOM 989 N GLU A 60 -1.505 8.971 -11.099 1.00 31.44 N ATOM 990 CA GLU A 60 -2.168 10.233 -10.843 1.00 20.45 C ATOM 991 C GLU A 60 -1.830 10.722 -9.447 1.00 42.50 C ATOM 992 O GLU A 60 -1.488 11.878 -9.265 1.00 61.20 O ATOM 993 CB GLU A 60 -3.686 10.098 -10.994 1.00 61.24 C ATOM 994 CG GLU A 60 -4.139 9.699 -12.381 1.00 22.34 C ATOM 995 CD GLU A 60 -3.700 10.684 -13.430 1.00 21.00 C ATOM 996 OE1 GLU A 60 -4.404 11.686 -13.656 1.00 52.21 O ATOM 997 OE2 GLU A 60 -2.651 10.475 -14.049 1.00 4.20 O ATOM 0 H GLU A 60 -2.139 8.189 -11.263 1.00 31.44 H new ATOM 0 HA GLU A 60 -1.815 10.958 -11.576 1.00 20.45 H new ATOM 0 HB2 GLU A 60 -4.046 9.358 -10.280 1.00 61.24 H new ATOM 0 HB3 GLU A 60 -4.152 11.048 -10.731 1.00 61.24 H new ATOM 0 HG2 GLU A 60 -3.740 8.713 -12.622 1.00 22.34 H new ATOM 0 HG3 GLU A 60 -5.226 9.616 -12.396 1.00 22.34 H new ATOM 1004 N TYR A 61 -1.895 9.811 -8.473 1.00 52.03 N ATOM 1005 CA TYR A 61 -1.594 10.122 -7.081 1.00 2.41 C ATOM 1006 C TYR A 61 -0.199 10.685 -6.928 1.00 12.33 C ATOM 1007 O TYR A 61 -0.033 11.730 -6.330 1.00 73.10 O ATOM 1008 CB TYR A 61 -1.796 8.892 -6.162 1.00 64.00 C ATOM 1009 CG TYR A 61 -1.393 9.134 -4.712 1.00 3.04 C ATOM 1010 CD1 TYR A 61 -2.120 9.990 -3.894 1.00 13.31 C ATOM 1011 CD2 TYR A 61 -0.274 8.510 -4.170 1.00 64.45 C ATOM 1012 CE1 TYR A 61 -1.736 10.219 -2.583 1.00 3.13 C ATOM 1013 CE2 TYR A 61 0.106 8.731 -2.867 1.00 61.15 C ATOM 1014 CZ TYR A 61 -0.620 9.586 -2.081 1.00 42.24 C ATOM 1015 OH TYR A 61 -0.222 9.816 -0.785 1.00 12.42 O ATOM 0 H TYR A 61 -2.158 8.838 -8.631 1.00 52.03 H new ATOM 0 HA TYR A 61 -2.301 10.889 -6.767 1.00 2.41 H new ATOM 0 HB2 TYR A 61 -2.844 8.595 -6.193 1.00 64.00 H new ATOM 0 HB3 TYR A 61 -1.217 8.057 -6.556 1.00 64.00 H new ATOM 0 HD1 TYR A 61 -2.997 10.484 -4.286 1.00 13.31 H new ATOM 0 HD2 TYR A 61 0.308 7.839 -4.785 1.00 64.45 H new ATOM 0 HE1 TYR A 61 -2.308 10.889 -1.958 1.00 3.13 H new ATOM 0 HE2 TYR A 61 0.975 8.232 -2.464 1.00 61.15 H new ATOM 0 HH TYR A 61 0.582 9.290 -0.591 1.00 12.42 H new ATOM 1025 N LEU A 62 0.790 10.010 -7.492 1.00 21.12 N ATOM 1026 CA LEU A 62 2.164 10.482 -7.388 1.00 74.52 C ATOM 1027 C LEU A 62 2.335 11.824 -8.062 1.00 72.20 C ATOM 1028 O LEU A 62 2.927 12.742 -7.490 1.00 25.33 O ATOM 1029 CB LEU A 62 3.184 9.461 -7.915 1.00 12.01 C ATOM 1030 CG LEU A 62 3.551 8.280 -6.984 1.00 44.04 C ATOM 1031 CD1 LEU A 62 2.366 7.439 -6.613 1.00 44.12 C ATOM 1032 CD2 LEU A 62 4.618 7.433 -7.620 1.00 72.40 C ATOM 0 H LEU A 62 0.672 9.145 -8.020 1.00 21.12 H new ATOM 0 HA LEU A 62 2.370 10.606 -6.325 1.00 74.52 H new ATOM 0 HB2 LEU A 62 2.798 9.049 -8.847 1.00 12.01 H new ATOM 0 HB3 LEU A 62 4.102 9.996 -8.159 1.00 12.01 H new ATOM 0 HG LEU A 62 3.930 8.711 -6.057 1.00 44.04 H new ATOM 0 HD11 LEU A 62 2.686 6.627 -5.960 1.00 44.12 H new ATOM 0 HD12 LEU A 62 1.631 8.054 -6.094 1.00 44.12 H new ATOM 0 HD13 LEU A 62 1.918 7.023 -7.516 1.00 44.12 H new ATOM 0 HD21 LEU A 62 4.869 6.605 -6.957 1.00 72.40 H new ATOM 0 HD22 LEU A 62 4.253 7.040 -8.569 1.00 72.40 H new ATOM 0 HD23 LEU A 62 5.507 8.039 -7.796 1.00 72.40 H new ATOM 1044 N GLU A 63 1.768 11.955 -9.248 1.00 2.11 N ATOM 1045 CA GLU A 63 1.853 13.173 -9.998 1.00 23.42 C ATOM 1046 C GLU A 63 1.226 14.347 -9.246 1.00 53.43 C ATOM 1047 O GLU A 63 1.858 15.388 -9.081 1.00 32.41 O ATOM 1048 CB GLU A 63 1.202 12.995 -11.362 1.00 53.12 C ATOM 1049 CG GLU A 63 1.158 14.256 -12.168 1.00 31.54 C ATOM 1050 CD GLU A 63 0.583 14.057 -13.533 1.00 51.25 C ATOM 1051 OE1 GLU A 63 -0.654 13.978 -13.664 1.00 15.30 O ATOM 1052 OE2 GLU A 63 1.360 13.971 -14.503 1.00 61.11 O ATOM 0 H GLU A 63 1.239 11.215 -9.709 1.00 2.11 H new ATOM 0 HA GLU A 63 2.908 13.407 -10.138 1.00 23.42 H new ATOM 0 HB2 GLU A 63 1.748 12.234 -11.920 1.00 53.12 H new ATOM 0 HB3 GLU A 63 0.186 12.624 -11.226 1.00 53.12 H new ATOM 0 HG2 GLU A 63 0.566 15.001 -11.636 1.00 31.54 H new ATOM 0 HG3 GLU A 63 2.167 14.657 -12.260 1.00 31.54 H new ATOM 1059 N LYS A 64 0.009 14.172 -8.755 1.00 74.21 N ATOM 1060 CA LYS A 64 -0.663 15.253 -8.075 1.00 53.43 C ATOM 1061 C LYS A 64 -0.112 15.489 -6.677 1.00 62.34 C ATOM 1062 O LYS A 64 -0.274 16.566 -6.125 1.00 54.51 O ATOM 1063 CB LYS A 64 -2.171 15.080 -8.056 1.00 31.53 C ATOM 1064 CG LYS A 64 -2.662 13.887 -7.318 1.00 13.24 C ATOM 1065 CD LYS A 64 -4.150 13.811 -7.407 1.00 71.23 C ATOM 1066 CE LYS A 64 -4.668 12.606 -6.684 1.00 5.34 C ATOM 1067 NZ LYS A 64 -4.386 12.658 -5.233 1.00 24.42 N ATOM 0 H LYS A 64 -0.522 13.303 -8.816 1.00 74.21 H new ATOM 0 HA LYS A 64 -0.453 16.150 -8.658 1.00 53.43 H new ATOM 0 HB2 LYS A 64 -2.617 15.970 -7.613 1.00 31.53 H new ATOM 0 HB3 LYS A 64 -2.527 15.023 -9.085 1.00 31.53 H new ATOM 0 HG2 LYS A 64 -2.218 12.983 -7.734 1.00 13.24 H new ATOM 0 HG3 LYS A 64 -2.354 13.942 -6.274 1.00 13.24 H new ATOM 0 HD2 LYS A 64 -4.590 14.713 -6.981 1.00 71.23 H new ATOM 0 HD3 LYS A 64 -4.454 13.771 -8.453 1.00 71.23 H new ATOM 0 HE2 LYS A 64 -5.744 12.526 -6.840 1.00 5.34 H new ATOM 0 HE3 LYS A 64 -4.217 11.709 -7.108 1.00 5.34 H new ATOM 0 HZ1 LYS A 64 -4.956 11.940 -4.743 1.00 24.42 H new ATOM 0 HZ2 LYS A 64 -3.376 12.470 -5.069 1.00 24.42 H new ATOM 0 HZ3 LYS A 64 -4.627 13.601 -4.866 1.00 24.42 H new ATOM 1081 N ALA A 65 0.541 14.492 -6.106 1.00 70.32 N ATOM 1082 CA ALA A 65 1.170 14.658 -4.804 1.00 32.51 C ATOM 1083 C ALA A 65 2.427 15.494 -4.945 1.00 52.11 C ATOM 1084 O ALA A 65 2.757 16.304 -4.070 1.00 43.12 O ATOM 1085 CB ALA A 65 1.494 13.313 -4.166 1.00 30.31 C ATOM 0 H ALA A 65 0.650 13.565 -6.518 1.00 70.32 H new ATOM 0 HA ALA A 65 0.467 15.172 -4.148 1.00 32.51 H new ATOM 0 HB1 ALA A 65 1.963 13.474 -3.195 1.00 30.31 H new ATOM 0 HB2 ALA A 65 0.575 12.742 -4.035 1.00 30.31 H new ATOM 0 HB3 ALA A 65 2.177 12.759 -4.811 1.00 30.31 H new ATOM 1091 N LEU A 66 3.135 15.293 -6.048 1.00 2.33 N ATOM 1092 CA LEU A 66 4.333 16.060 -6.328 1.00 5.10 C ATOM 1093 C LEU A 66 3.958 17.447 -6.839 1.00 51.22 C ATOM 1094 O LEU A 66 4.682 18.424 -6.621 1.00 62.55 O ATOM 1095 CB LEU A 66 5.213 15.348 -7.362 1.00 21.53 C ATOM 1096 CG LEU A 66 5.678 13.929 -7.011 1.00 3.40 C ATOM 1097 CD1 LEU A 66 6.556 13.369 -8.113 1.00 1.12 C ATOM 1098 CD2 LEU A 66 6.403 13.899 -5.681 1.00 61.21 C ATOM 0 H LEU A 66 2.897 14.604 -6.762 1.00 2.33 H new ATOM 0 HA LEU A 66 4.899 16.155 -5.401 1.00 5.10 H new ATOM 0 HB2 LEU A 66 4.664 15.303 -8.303 1.00 21.53 H new ATOM 0 HB3 LEU A 66 6.096 15.962 -7.537 1.00 21.53 H new ATOM 0 HG LEU A 66 4.792 13.300 -6.920 1.00 3.40 H new ATOM 0 HD11 LEU A 66 6.876 12.362 -7.847 1.00 1.12 H new ATOM 0 HD12 LEU A 66 5.993 13.336 -9.046 1.00 1.12 H new ATOM 0 HD13 LEU A 66 7.431 14.006 -8.240 1.00 1.12 H new ATOM 0 HD21 LEU A 66 6.719 12.879 -5.462 1.00 61.21 H new ATOM 0 HD22 LEU A 66 7.278 14.548 -5.729 1.00 61.21 H new ATOM 0 HD23 LEU A 66 5.734 14.248 -4.894 1.00 61.21 H new