USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 458 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 46 LYS NZ :NH3+ -118:sc= 0.459 (180deg=0) USER MOD Set 1.2: A 47 GLN : amide:sc= -0.132 K(o=0.33,f=-1.7) USER MOD Single : A 10 MET CE :methyl 136:sc= -2.08! (180deg=-4.35!) USER MOD Single : A 11 LYS NZ :NH3+ -173:sc= 1.29 (180deg=1.21) USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -162:sc= 1.06 (180deg=0.0559!) USER MOD Single : A 18 SER OG : rot 82:sc= 1.15 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.0494 K(o=-0.049,f=-1.2) USER MOD Single : A 38 CYS SG : rot 140:sc= 1.16 USER MOD Single : A 39 HIS : no HE2:sc= 0.994 K(o=0.99,f=-3.1!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 1.64 K(o=1.6,f=0.39) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl 161:sc= -0.135 (180deg=-0.489) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -11.349 -0.328 -4.222 1.00 14.30 N ATOM 124 CA TRP A 9 -10.605 -0.033 -3.006 1.00 52.44 C ATOM 125 C TRP A 9 -10.904 -1.054 -1.916 1.00 45.15 C ATOM 126 O TRP A 9 -9.989 -1.635 -1.342 1.00 4.21 O ATOM 127 CB TRP A 9 -10.912 1.380 -2.505 1.00 11.45 C ATOM 128 CG TRP A 9 -10.252 1.694 -1.191 1.00 54.13 C ATOM 129 CD1 TRP A 9 -10.806 2.352 -0.133 1.00 4.13 C ATOM 130 CD2 TRP A 9 -8.921 1.333 -0.787 1.00 10.01 C ATOM 131 NE1 TRP A 9 -9.901 2.431 0.898 1.00 70.51 N ATOM 132 CE2 TRP A 9 -8.739 1.813 0.523 1.00 60.32 C ATOM 133 CE3 TRP A 9 -7.866 0.655 -1.406 1.00 41.43 C ATOM 134 CZ2 TRP A 9 -7.549 1.632 1.222 1.00 52.34 C ATOM 135 CZ3 TRP A 9 -6.690 0.475 -0.710 1.00 33.31 C ATOM 136 CH2 TRP A 9 -6.537 0.962 0.593 1.00 51.14 C ATOM 0 HA TRP A 9 -9.544 -0.092 -3.249 1.00 52.44 H new ATOM 0 HB2 TRP A 9 -10.585 2.103 -3.252 1.00 11.45 H new ATOM 0 HB3 TRP A 9 -11.991 1.496 -2.400 1.00 11.45 H new ATOM 0 HD1 TRP A 9 -11.809 2.752 -0.109 1.00 4.13 H new ATOM 0 HE1 TRP A 9 -10.069 2.879 1.799 1.00 70.51 H new ATOM 0 HE3 TRP A 9 -7.971 0.279 -2.413 1.00 41.43 H new ATOM 0 HZ2 TRP A 9 -7.429 2.008 2.227 1.00 52.34 H new ATOM 0 HZ3 TRP A 9 -5.872 -0.051 -1.179 1.00 33.31 H new ATOM 0 HH2 TRP A 9 -5.602 0.806 1.111 1.00 51.14 H new ATOM 147 N MET A 10 -12.180 -1.285 -1.644 1.00 12.25 N ATOM 148 CA MET A 10 -12.569 -2.232 -0.605 1.00 4.13 C ATOM 149 C MET A 10 -12.031 -3.624 -0.926 1.00 50.54 C ATOM 150 O MET A 10 -11.702 -4.401 -0.030 1.00 23.31 O ATOM 151 CB MET A 10 -14.089 -2.280 -0.463 1.00 5.33 C ATOM 152 CG MET A 10 -14.600 -2.067 0.961 1.00 52.50 C ATOM 153 SD MET A 10 -13.993 -3.285 2.149 1.00 32.53 S ATOM 154 CE MET A 10 -12.427 -2.562 2.638 1.00 24.13 C ATOM 0 H MET A 10 -12.960 -0.834 -2.123 1.00 12.25 H new ATOM 0 HA MET A 10 -12.141 -1.897 0.340 1.00 4.13 H new ATOM 0 HB2 MET A 10 -14.526 -1.519 -1.110 1.00 5.33 H new ATOM 0 HB3 MET A 10 -14.444 -3.246 -0.822 1.00 5.33 H new ATOM 0 HG2 MET A 10 -14.308 -1.071 1.296 1.00 52.50 H new ATOM 0 HG3 MET A 10 -15.690 -2.094 0.953 1.00 52.50 H new ATOM 0 HE1 MET A 10 -12.315 -2.633 3.720 1.00 24.13 H new ATOM 0 HE2 MET A 10 -11.611 -3.098 2.153 1.00 24.13 H new ATOM 0 HE3 MET A 10 -12.401 -1.514 2.339 1.00 24.13 H new ATOM 164 N LYS A 11 -11.921 -3.920 -2.213 1.00 5.31 N ATOM 165 CA LYS A 11 -11.424 -5.209 -2.658 1.00 23.21 C ATOM 166 C LYS A 11 -9.898 -5.247 -2.555 1.00 73.15 C ATOM 167 O LYS A 11 -9.332 -6.195 -2.015 1.00 24.32 O ATOM 168 CB LYS A 11 -11.880 -5.472 -4.097 1.00 32.11 C ATOM 169 CG LYS A 11 -12.102 -6.944 -4.411 1.00 11.44 C ATOM 170 CD LYS A 11 -10.803 -7.714 -4.587 1.00 14.32 C ATOM 171 CE LYS A 11 -10.063 -7.282 -5.840 1.00 3.33 C ATOM 172 NZ LYS A 11 -9.112 -8.323 -6.316 1.00 15.25 N ATOM 0 H LYS A 11 -12.171 -3.281 -2.968 1.00 5.31 H new ATOM 0 HA LYS A 11 -11.829 -5.993 -2.018 1.00 23.21 H new ATOM 0 HB2 LYS A 11 -12.806 -4.927 -4.280 1.00 32.11 H new ATOM 0 HB3 LYS A 11 -11.134 -5.072 -4.784 1.00 32.11 H new ATOM 0 HG2 LYS A 11 -12.682 -7.398 -3.607 1.00 11.44 H new ATOM 0 HG3 LYS A 11 -12.696 -7.031 -5.321 1.00 11.44 H new ATOM 0 HD2 LYS A 11 -10.166 -7.559 -3.716 1.00 14.32 H new ATOM 0 HD3 LYS A 11 -11.016 -8.782 -4.640 1.00 14.32 H new ATOM 0 HE2 LYS A 11 -10.783 -7.062 -6.628 1.00 3.33 H new ATOM 0 HE3 LYS A 11 -9.519 -6.359 -5.639 1.00 3.33 H new ATOM 0 HZ1 LYS A 11 -8.545 -7.942 -7.100 1.00 15.25 H new ATOM 0 HZ2 LYS A 11 -8.483 -8.601 -5.536 1.00 15.25 H new ATOM 0 HZ3 LYS A 11 -9.643 -9.154 -6.645 1.00 15.25 H new ATOM 186 N ASN A 12 -9.245 -4.205 -3.068 1.00 54.32 N ATOM 187 CA ASN A 12 -7.788 -4.108 -3.051 1.00 73.33 C ATOM 188 C ASN A 12 -7.245 -4.000 -1.632 1.00 64.23 C ATOM 189 O ASN A 12 -6.154 -4.480 -1.348 1.00 22.31 O ATOM 190 CB ASN A 12 -7.307 -2.896 -3.857 1.00 34.21 C ATOM 191 CG ASN A 12 -7.580 -3.004 -5.346 1.00 61.21 C ATOM 192 OD1 ASN A 12 -7.662 -4.098 -5.906 1.00 24.45 O ATOM 193 ND2 ASN A 12 -7.714 -1.858 -5.999 1.00 53.30 N ATOM 0 H ASN A 12 -9.709 -3.409 -3.505 1.00 54.32 H new ATOM 0 HA ASN A 12 -7.411 -5.024 -3.505 1.00 73.33 H new ATOM 0 HB2 ASN A 12 -7.793 -1.999 -3.472 1.00 34.21 H new ATOM 0 HB3 ASN A 12 -6.236 -2.770 -3.702 1.00 34.21 H new ATOM 0 HD21 ASN A 12 -7.892 -1.861 -7.003 1.00 53.30 H new ATOM 0 HD22 ASN A 12 -7.639 -0.973 -5.497 1.00 53.30 H new ATOM 200 N TYR A 13 -7.995 -3.361 -0.743 1.00 31.14 N ATOM 201 CA TYR A 13 -7.561 -3.214 0.637 1.00 52.30 C ATOM 202 C TYR A 13 -7.504 -4.573 1.317 1.00 14.34 C ATOM 203 O TYR A 13 -6.476 -4.957 1.873 1.00 73.44 O ATOM 204 CB TYR A 13 -8.491 -2.277 1.404 1.00 63.13 C ATOM 205 CG TYR A 13 -8.055 -2.048 2.834 1.00 35.14 C ATOM 206 CD1 TYR A 13 -6.781 -1.572 3.122 1.00 1.20 C ATOM 207 CD2 TYR A 13 -8.909 -2.319 3.894 1.00 23.05 C ATOM 208 CE1 TYR A 13 -6.372 -1.372 4.426 1.00 71.11 C ATOM 209 CE2 TYR A 13 -8.506 -2.120 5.201 1.00 33.51 C ATOM 210 CZ TYR A 13 -7.237 -1.647 5.461 1.00 55.24 C ATOM 211 OH TYR A 13 -6.832 -1.447 6.762 1.00 31.43 O ATOM 0 H TYR A 13 -8.900 -2.940 -0.952 1.00 31.14 H new ATOM 0 HA TYR A 13 -6.563 -2.777 0.636 1.00 52.30 H new ATOM 0 HB2 TYR A 13 -8.538 -1.319 0.887 1.00 63.13 H new ATOM 0 HB3 TYR A 13 -9.499 -2.692 1.400 1.00 63.13 H new ATOM 0 HD1 TYR A 13 -6.100 -1.355 2.313 1.00 1.20 H new ATOM 0 HD2 TYR A 13 -9.903 -2.691 3.695 1.00 23.05 H new ATOM 0 HE1 TYR A 13 -5.379 -1.002 4.633 1.00 71.11 H new ATOM 0 HE2 TYR A 13 -9.182 -2.334 6.015 1.00 33.51 H new ATOM 0 HH TYR A 13 -7.560 -1.688 7.372 1.00 31.43 H new ATOM 221 N GLU A 14 -8.610 -5.306 1.250 1.00 44.52 N ATOM 222 CA GLU A 14 -8.662 -6.658 1.792 1.00 33.32 C ATOM 223 C GLU A 14 -7.651 -7.547 1.076 1.00 23.11 C ATOM 224 O GLU A 14 -7.080 -8.470 1.663 1.00 44.42 O ATOM 225 CB GLU A 14 -10.070 -7.239 1.646 1.00 74.25 C ATOM 226 CG GLU A 14 -11.126 -6.474 2.427 1.00 50.34 C ATOM 227 CD GLU A 14 -10.845 -6.453 3.914 1.00 2.45 C ATOM 228 OE1 GLU A 14 -10.815 -7.539 4.533 1.00 41.41 O ATOM 229 OE2 GLU A 14 -10.634 -5.357 4.472 1.00 3.42 O ATOM 0 H GLU A 14 -9.481 -4.987 0.826 1.00 44.52 H new ATOM 0 HA GLU A 14 -8.411 -6.618 2.852 1.00 33.32 H new ATOM 0 HB2 GLU A 14 -10.344 -7.246 0.591 1.00 74.25 H new ATOM 0 HB3 GLU A 14 -10.063 -8.276 1.980 1.00 74.25 H new ATOM 0 HG2 GLU A 14 -11.177 -5.450 2.056 1.00 50.34 H new ATOM 0 HG3 GLU A 14 -12.102 -6.926 2.251 1.00 50.34 H new ATOM 236 N GLU A 15 -7.435 -7.241 -0.196 1.00 74.54 N ATOM 237 CA GLU A 15 -6.449 -7.933 -1.008 1.00 61.00 C ATOM 238 C GLU A 15 -5.050 -7.706 -0.441 1.00 72.02 C ATOM 239 O GLU A 15 -4.314 -8.656 -0.189 1.00 41.24 O ATOM 240 CB GLU A 15 -6.506 -7.416 -2.447 1.00 73.31 C ATOM 241 CG GLU A 15 -5.842 -8.331 -3.456 1.00 74.14 C ATOM 242 CD GLU A 15 -6.658 -9.574 -3.720 1.00 43.40 C ATOM 243 OE1 GLU A 15 -6.531 -10.551 -2.956 1.00 4.45 O ATOM 244 OE2 GLU A 15 -7.433 -9.577 -4.695 1.00 32.04 O ATOM 0 H GLU A 15 -7.939 -6.506 -0.692 1.00 74.54 H new ATOM 0 HA GLU A 15 -6.671 -9.000 -0.997 1.00 61.00 H new ATOM 0 HB2 GLU A 15 -7.549 -7.275 -2.731 1.00 73.31 H new ATOM 0 HB3 GLU A 15 -6.029 -6.437 -2.490 1.00 73.31 H new ATOM 0 HG2 GLU A 15 -5.692 -7.791 -4.391 1.00 74.14 H new ATOM 0 HG3 GLU A 15 -4.855 -8.616 -3.091 1.00 74.14 H new ATOM 251 N LEU A 16 -4.710 -6.435 -0.232 1.00 64.12 N ATOM 252 CA LEU A 16 -3.402 -6.044 0.280 1.00 62.01 C ATOM 253 C LEU A 16 -3.155 -6.633 1.661 1.00 70.21 C ATOM 254 O LEU A 16 -2.070 -7.148 1.931 1.00 32.10 O ATOM 255 CB LEU A 16 -3.287 -4.519 0.339 1.00 12.43 C ATOM 256 CG LEU A 16 -1.933 -3.985 0.815 1.00 4.13 C ATOM 257 CD1 LEU A 16 -0.828 -4.370 -0.155 1.00 44.54 C ATOM 258 CD2 LEU A 16 -1.985 -2.478 0.990 1.00 61.22 C ATOM 0 H LEU A 16 -5.335 -5.649 -0.413 1.00 64.12 H new ATOM 0 HA LEU A 16 -2.646 -6.435 -0.402 1.00 62.01 H new ATOM 0 HB2 LEU A 16 -3.490 -4.117 -0.654 1.00 12.43 H new ATOM 0 HB3 LEU A 16 -4.063 -4.137 1.002 1.00 12.43 H new ATOM 0 HG LEU A 16 -1.711 -4.438 1.781 1.00 4.13 H new ATOM 0 HD11 LEU A 16 0.124 -3.980 0.204 1.00 44.54 H new ATOM 0 HD12 LEU A 16 -0.770 -5.456 -0.228 1.00 44.54 H new ATOM 0 HD13 LEU A 16 -1.044 -3.951 -1.138 1.00 44.54 H new ATOM 0 HD21 LEU A 16 -1.014 -2.117 1.329 1.00 61.22 H new ATOM 0 HD22 LEU A 16 -2.234 -2.010 0.038 1.00 61.22 H new ATOM 0 HD23 LEU A 16 -2.744 -2.224 1.729 1.00 61.22 H new ATOM 270 N LYS A 17 -4.162 -6.552 2.530 1.00 54.33 N ATOM 271 CA LYS A 17 -4.077 -7.151 3.860 1.00 13.00 C ATOM 272 C LYS A 17 -3.650 -8.601 3.746 1.00 24.12 C ATOM 273 O LYS A 17 -2.622 -9.012 4.281 1.00 42.22 O ATOM 274 CB LYS A 17 -5.436 -7.116 4.556 1.00 25.44 C ATOM 275 CG LYS A 17 -5.960 -5.728 4.861 1.00 41.41 C ATOM 276 CD LYS A 17 -7.445 -5.766 5.182 1.00 10.53 C ATOM 277 CE LYS A 17 -7.764 -6.715 6.330 1.00 22.30 C ATOM 278 NZ LYS A 17 -9.219 -6.742 6.640 1.00 23.34 N ATOM 0 H LYS A 17 -5.044 -6.078 2.337 1.00 54.33 H new ATOM 0 HA LYS A 17 -3.350 -6.580 4.438 1.00 13.00 H new ATOM 0 HB2 LYS A 17 -6.162 -7.633 3.929 1.00 25.44 H new ATOM 0 HB3 LYS A 17 -5.365 -7.675 5.489 1.00 25.44 H new ATOM 0 HG2 LYS A 17 -5.413 -5.306 5.704 1.00 41.41 H new ATOM 0 HG3 LYS A 17 -5.785 -5.073 4.007 1.00 41.41 H new ATOM 0 HD2 LYS A 17 -7.785 -4.762 5.438 1.00 10.53 H new ATOM 0 HD3 LYS A 17 -7.999 -6.073 4.295 1.00 10.53 H new ATOM 0 HE2 LYS A 17 -7.429 -7.720 6.074 1.00 22.30 H new ATOM 0 HE3 LYS A 17 -7.209 -6.410 7.218 1.00 22.30 H new ATOM 0 HZ1 LYS A 17 -9.364 -7.141 7.589 1.00 23.34 H new ATOM 0 HZ2 LYS A 17 -9.598 -5.774 6.609 1.00 23.34 H new ATOM 0 HZ3 LYS A 17 -9.713 -7.330 5.938 1.00 23.34 H new ATOM 292 N SER A 18 -4.452 -9.354 3.013 1.00 73.14 N ATOM 293 CA SER A 18 -4.225 -10.778 2.814 1.00 33.20 C ATOM 294 C SER A 18 -2.896 -11.049 2.106 1.00 64.54 C ATOM 295 O SER A 18 -2.154 -11.950 2.495 1.00 41.30 O ATOM 296 CB SER A 18 -5.383 -11.374 2.011 1.00 1.45 C ATOM 297 OG SER A 18 -6.632 -11.041 2.601 1.00 41.11 O ATOM 0 H SER A 18 -5.281 -8.996 2.538 1.00 73.14 H new ATOM 0 HA SER A 18 -4.174 -11.252 3.794 1.00 33.20 H new ATOM 0 HB2 SER A 18 -5.350 -11.003 0.987 1.00 1.45 H new ATOM 0 HB3 SER A 18 -5.277 -12.458 1.961 1.00 1.45 H new ATOM 0 HG SER A 18 -6.897 -10.141 2.319 1.00 41.11 H new ATOM 303 N PHE A 19 -2.585 -10.258 1.085 1.00 62.33 N ATOM 304 CA PHE A 19 -1.381 -10.483 0.290 1.00 11.34 C ATOM 305 C PHE A 19 -0.128 -10.225 1.120 1.00 31.41 C ATOM 306 O PHE A 19 0.807 -11.026 1.110 1.00 10.01 O ATOM 307 CB PHE A 19 -1.380 -9.599 -0.960 1.00 31.33 C ATOM 308 CG PHE A 19 -0.416 -10.065 -2.015 1.00 11.12 C ATOM 309 CD1 PHE A 19 -0.818 -10.975 -2.979 1.00 15.12 C ATOM 310 CD2 PHE A 19 0.889 -9.600 -2.041 1.00 64.05 C ATOM 311 CE1 PHE A 19 0.062 -11.413 -3.949 1.00 51.24 C ATOM 312 CE2 PHE A 19 1.774 -10.035 -3.010 1.00 22.20 C ATOM 313 CZ PHE A 19 1.359 -10.942 -3.965 1.00 31.33 C ATOM 0 H PHE A 19 -3.146 -9.459 0.789 1.00 62.33 H new ATOM 0 HA PHE A 19 -1.378 -11.526 -0.025 1.00 11.34 H new ATOM 0 HB2 PHE A 19 -2.385 -9.575 -1.381 1.00 31.33 H new ATOM 0 HB3 PHE A 19 -1.130 -8.577 -0.674 1.00 31.33 H new ATOM 0 HD1 PHE A 19 -1.832 -11.346 -2.972 1.00 15.12 H new ATOM 0 HD2 PHE A 19 1.218 -8.890 -1.296 1.00 64.05 H new ATOM 0 HE1 PHE A 19 -0.264 -12.123 -4.694 1.00 51.24 H new ATOM 0 HE2 PHE A 19 2.789 -9.666 -3.020 1.00 22.20 H new ATOM 0 HZ PHE A 19 2.049 -11.282 -4.723 1.00 31.33 H new ATOM 323 N VAL A 20 -0.109 -9.113 1.842 1.00 54.53 N ATOM 324 CA VAL A 20 1.011 -8.810 2.721 1.00 51.11 C ATOM 325 C VAL A 20 1.079 -9.806 3.866 1.00 73.34 C ATOM 326 O VAL A 20 2.155 -10.248 4.241 1.00 43.55 O ATOM 327 CB VAL A 20 0.945 -7.372 3.274 1.00 63.32 C ATOM 328 CG1 VAL A 20 1.885 -7.196 4.455 1.00 22.03 C ATOM 329 CG2 VAL A 20 1.310 -6.389 2.182 1.00 32.03 C ATOM 0 H VAL A 20 -0.850 -8.412 1.837 1.00 54.53 H new ATOM 0 HA VAL A 20 1.917 -8.891 2.121 1.00 51.11 H new ATOM 0 HB VAL A 20 -0.073 -7.183 3.615 1.00 63.32 H new ATOM 0 HG11 VAL A 20 1.818 -6.173 4.824 1.00 22.03 H new ATOM 0 HG12 VAL A 20 1.605 -7.888 5.249 1.00 22.03 H new ATOM 0 HG13 VAL A 20 2.908 -7.401 4.140 1.00 22.03 H new ATOM 0 HG21 VAL A 20 1.262 -5.374 2.576 1.00 32.03 H new ATOM 0 HG22 VAL A 20 2.321 -6.595 1.830 1.00 32.03 H new ATOM 0 HG23 VAL A 20 0.610 -6.490 1.353 1.00 32.03 H new ATOM 339 N ARG A 21 -0.074 -10.181 4.395 1.00 22.42 N ATOM 340 CA ARG A 21 -0.138 -11.170 5.464 1.00 12.22 C ATOM 341 C ARG A 21 0.441 -12.505 4.985 1.00 41.34 C ATOM 342 O ARG A 21 0.938 -13.301 5.779 1.00 42.34 O ATOM 343 CB ARG A 21 -1.597 -11.328 5.933 1.00 71.53 C ATOM 344 CG ARG A 21 -1.791 -12.203 7.163 1.00 1.43 C ATOM 345 CD ARG A 21 -1.957 -13.668 6.794 1.00 31.41 C ATOM 346 NE ARG A 21 -2.161 -14.510 7.967 1.00 61.03 N ATOM 347 CZ ARG A 21 -1.747 -15.768 8.051 1.00 23.40 C ATOM 348 NH1 ARG A 21 -1.095 -16.321 7.036 1.00 50.21 N ATOM 349 NH2 ARG A 21 -1.985 -16.472 9.148 1.00 22.14 N ATOM 0 H ARG A 21 -0.981 -9.816 4.103 1.00 22.42 H new ATOM 0 HA ARG A 21 0.461 -10.833 6.310 1.00 12.22 H new ATOM 0 HB2 ARG A 21 -2.004 -10.339 6.143 1.00 71.53 H new ATOM 0 HB3 ARG A 21 -2.182 -11.746 5.114 1.00 71.53 H new ATOM 0 HG2 ARG A 21 -0.934 -12.091 7.828 1.00 1.43 H new ATOM 0 HG3 ARG A 21 -2.669 -11.865 7.714 1.00 1.43 H new ATOM 0 HD2 ARG A 21 -2.805 -13.777 6.118 1.00 31.41 H new ATOM 0 HD3 ARG A 21 -1.073 -14.008 6.254 1.00 31.41 H new ATOM 0 HE ARG A 21 -2.649 -14.109 8.768 1.00 61.03 H new ATOM 0 HH11 ARG A 21 -0.912 -15.779 6.191 1.00 50.21 H new ATOM 0 HH12 ARG A 21 -0.777 -17.288 7.100 1.00 50.21 H new ATOM 0 HH21 ARG A 21 -2.486 -16.047 9.928 1.00 22.14 H new ATOM 0 HH22 ARG A 21 -1.667 -17.439 9.212 1.00 22.14 H new ATOM 363 N LYS A 22 0.394 -12.730 3.679 1.00 33.02 N ATOM 364 CA LYS A 22 0.859 -13.969 3.092 1.00 33.34 C ATOM 365 C LYS A 22 2.323 -13.886 2.654 1.00 41.51 C ATOM 366 O LYS A 22 3.154 -14.661 3.121 1.00 73.13 O ATOM 367 CB LYS A 22 -0.026 -14.312 1.900 1.00 14.13 C ATOM 368 CG LYS A 22 -1.310 -15.024 2.286 1.00 25.11 C ATOM 369 CD LYS A 22 -2.217 -15.238 1.087 1.00 75.11 C ATOM 370 CE LYS A 22 -3.526 -15.890 1.499 1.00 41.13 C ATOM 371 NZ LYS A 22 -4.412 -16.160 0.339 1.00 72.31 N ATOM 0 H LYS A 22 0.033 -12.058 3.002 1.00 33.02 H new ATOM 0 HA LYS A 22 0.797 -14.751 3.849 1.00 33.34 H new ATOM 0 HB2 LYS A 22 -0.275 -13.395 1.366 1.00 14.13 H new ATOM 0 HB3 LYS A 22 0.536 -14.941 1.209 1.00 14.13 H new ATOM 0 HG2 LYS A 22 -1.070 -15.987 2.737 1.00 25.11 H new ATOM 0 HG3 LYS A 22 -1.837 -14.440 3.041 1.00 25.11 H new ATOM 0 HD2 LYS A 22 -2.420 -14.281 0.605 1.00 75.11 H new ATOM 0 HD3 LYS A 22 -1.711 -15.864 0.352 1.00 75.11 H new ATOM 0 HE2 LYS A 22 -3.316 -16.825 2.018 1.00 41.13 H new ATOM 0 HE3 LYS A 22 -4.045 -15.243 2.206 1.00 41.13 H new ATOM 0 HZ1 LYS A 22 -5.292 -16.605 0.670 1.00 72.31 H new ATOM 0 HZ2 LYS A 22 -4.636 -15.266 -0.142 1.00 72.31 H new ATOM 0 HZ3 LYS A 22 -3.930 -16.799 -0.325 1.00 72.31 H new ATOM 385 N TYR A 23 2.637 -12.942 1.770 1.00 44.22 N ATOM 386 CA TYR A 23 3.956 -12.897 1.136 1.00 35.04 C ATOM 387 C TYR A 23 4.868 -11.858 1.777 1.00 20.52 C ATOM 388 O TYR A 23 6.088 -12.034 1.811 1.00 35.23 O ATOM 389 CB TYR A 23 3.818 -12.567 -0.352 1.00 33.10 C ATOM 390 CG TYR A 23 3.120 -13.629 -1.172 1.00 3.33 C ATOM 391 CD1 TYR A 23 1.734 -13.660 -1.271 1.00 32.31 C ATOM 392 CD2 TYR A 23 3.850 -14.594 -1.856 1.00 3.43 C ATOM 393 CE1 TYR A 23 1.095 -14.622 -2.027 1.00 11.11 C ATOM 394 CE2 TYR A 23 3.217 -15.556 -2.618 1.00 30.14 C ATOM 395 CZ TYR A 23 1.841 -15.567 -2.700 1.00 13.25 C ATOM 396 OH TYR A 23 1.209 -16.524 -3.459 1.00 2.32 O ATOM 0 H TYR A 23 2.001 -12.201 1.476 1.00 44.22 H new ATOM 0 HA TYR A 23 4.402 -13.882 1.271 1.00 35.04 H new ATOM 0 HB2 TYR A 23 3.270 -11.630 -0.453 1.00 33.10 H new ATOM 0 HB3 TYR A 23 4.812 -12.401 -0.767 1.00 33.10 H new ATOM 0 HD1 TYR A 23 1.147 -12.919 -0.748 1.00 32.31 H new ATOM 0 HD2 TYR A 23 4.928 -14.591 -1.791 1.00 3.43 H new ATOM 0 HE1 TYR A 23 0.017 -14.635 -2.091 1.00 11.11 H new ATOM 0 HE2 TYR A 23 3.798 -16.297 -3.148 1.00 30.14 H new ATOM 0 HH TYR A 23 1.878 -17.112 -3.868 1.00 2.32 H new ATOM 406 N ARG A 24 4.258 -10.797 2.297 1.00 22.31 N ATOM 407 CA ARG A 24 4.978 -9.597 2.726 1.00 33.24 C ATOM 408 C ARG A 24 5.640 -8.923 1.539 1.00 54.31 C ATOM 409 O ARG A 24 6.748 -9.285 1.136 1.00 71.34 O ATOM 410 CB ARG A 24 6.006 -9.877 3.826 1.00 52.55 C ATOM 411 CG ARG A 24 5.396 -9.955 5.211 1.00 64.35 C ATOM 412 CD ARG A 24 4.600 -11.229 5.393 1.00 64.21 C ATOM 413 NE ARG A 24 5.401 -12.278 6.027 1.00 52.44 N ATOM 414 CZ ARG A 24 4.951 -13.486 6.360 1.00 15.12 C ATOM 415 NH1 ARG A 24 3.673 -13.809 6.191 1.00 51.05 N ATOM 416 NH2 ARG A 24 5.788 -14.377 6.872 1.00 41.52 N ATOM 0 H ARG A 24 3.249 -10.743 2.434 1.00 22.31 H new ATOM 0 HA ARG A 24 4.236 -8.924 3.156 1.00 33.24 H new ATOM 0 HB2 ARG A 24 6.515 -10.816 3.607 1.00 52.55 H new ATOM 0 HB3 ARG A 24 6.763 -9.093 3.814 1.00 52.55 H new ATOM 0 HG2 ARG A 24 6.185 -9.907 5.961 1.00 64.35 H new ATOM 0 HG3 ARG A 24 4.749 -9.093 5.374 1.00 64.35 H new ATOM 0 HD2 ARG A 24 3.719 -11.025 6.002 1.00 64.21 H new ATOM 0 HD3 ARG A 24 4.244 -11.578 4.424 1.00 64.21 H new ATOM 0 HE ARG A 24 6.378 -12.067 6.229 1.00 52.44 H new ATOM 0 HH11 ARG A 24 3.022 -13.127 5.801 1.00 51.05 H new ATOM 0 HH12 ARG A 24 3.343 -14.739 6.451 1.00 51.05 H new ATOM 0 HH21 ARG A 24 6.769 -14.135 7.009 1.00 41.52 H new ATOM 0 HH22 ARG A 24 5.451 -15.305 7.130 1.00 41.52 H new ATOM 430 N ARG A 25 4.919 -7.948 0.990 1.00 32.44 N ATOM 431 CA ARG A 25 5.348 -7.201 -0.198 1.00 43.22 C ATOM 432 C ARG A 25 5.175 -8.032 -1.463 1.00 41.14 C ATOM 433 O ARG A 25 4.911 -9.231 -1.407 1.00 34.11 O ATOM 434 CB ARG A 25 6.805 -6.732 -0.077 1.00 23.14 C ATOM 435 CG ARG A 25 6.966 -5.355 0.543 1.00 1.54 C ATOM 436 CD ARG A 25 6.706 -4.251 -0.469 1.00 54.23 C ATOM 437 NE ARG A 25 7.710 -4.234 -1.535 1.00 42.22 N ATOM 438 CZ ARG A 25 7.714 -3.372 -2.555 1.00 72.01 C ATOM 439 NH1 ARG A 25 6.755 -2.456 -2.663 1.00 44.55 N ATOM 440 NH2 ARG A 25 8.682 -3.425 -3.463 1.00 73.02 N ATOM 0 H ARG A 25 4.015 -7.650 1.356 1.00 32.44 H new ATOM 0 HA ARG A 25 4.710 -6.320 -0.266 1.00 43.22 H new ATOM 0 HB2 ARG A 25 7.359 -7.455 0.522 1.00 23.14 H new ATOM 0 HB3 ARG A 25 7.257 -6.727 -1.069 1.00 23.14 H new ATOM 0 HG2 ARG A 25 6.277 -5.250 1.381 1.00 1.54 H new ATOM 0 HG3 ARG A 25 7.974 -5.252 0.944 1.00 1.54 H new ATOM 0 HD2 ARG A 25 5.716 -4.386 -0.906 1.00 54.23 H new ATOM 0 HD3 ARG A 25 6.701 -3.287 0.040 1.00 54.23 H new ATOM 0 HE ARG A 25 8.457 -4.928 -1.496 1.00 42.22 H new ATOM 0 HH11 ARG A 25 6.013 -2.410 -1.965 1.00 44.55 H new ATOM 0 HH12 ARG A 25 6.762 -1.800 -3.444 1.00 44.55 H new ATOM 0 HH21 ARG A 25 9.421 -4.123 -3.381 1.00 73.02 H new ATOM 0 HH22 ARG A 25 8.686 -2.767 -4.243 1.00 73.02 H new ATOM 454 N PHE A 26 5.304 -7.371 -2.601 1.00 11.43 N ATOM 455 CA PHE A 26 5.217 -8.032 -3.890 1.00 0.33 C ATOM 456 C PHE A 26 6.374 -7.600 -4.777 1.00 71.21 C ATOM 457 O PHE A 26 6.251 -6.663 -5.565 1.00 71.45 O ATOM 458 CB PHE A 26 3.867 -7.750 -4.571 1.00 34.13 C ATOM 459 CG PHE A 26 3.208 -6.459 -4.149 1.00 75.41 C ATOM 460 CD1 PHE A 26 2.380 -6.429 -3.035 1.00 11.01 C ATOM 461 CD2 PHE A 26 3.407 -5.282 -4.858 1.00 20.23 C ATOM 462 CE1 PHE A 26 1.770 -5.258 -2.638 1.00 1.05 C ATOM 463 CE2 PHE A 26 2.797 -4.109 -4.461 1.00 2.25 C ATOM 464 CZ PHE A 26 1.978 -4.098 -3.351 1.00 51.43 C ATOM 0 H PHE A 26 5.471 -6.366 -2.657 1.00 11.43 H new ATOM 0 HA PHE A 26 5.283 -9.108 -3.729 1.00 0.33 H new ATOM 0 HB2 PHE A 26 4.017 -7.730 -5.651 1.00 34.13 H new ATOM 0 HB3 PHE A 26 3.188 -8.576 -4.358 1.00 34.13 H new ATOM 0 HD1 PHE A 26 2.211 -7.335 -2.472 1.00 11.01 H new ATOM 0 HD2 PHE A 26 4.046 -5.284 -5.729 1.00 20.23 H new ATOM 0 HE1 PHE A 26 1.129 -5.250 -1.768 1.00 1.05 H new ATOM 0 HE2 PHE A 26 2.961 -3.199 -5.020 1.00 2.25 H new ATOM 0 HZ PHE A 26 1.500 -3.180 -3.041 1.00 51.43 H new ATOM 557 N ASN A 33 -2.627 -6.464 -9.522 1.00 30.31 N ATOM 558 CA ASN A 33 -3.599 -5.602 -8.848 1.00 24.33 C ATOM 559 C ASN A 33 -2.908 -4.627 -7.903 1.00 35.32 C ATOM 560 O ASN A 33 -3.076 -3.413 -8.013 1.00 71.43 O ATOM 561 CB ASN A 33 -4.620 -6.446 -8.079 1.00 51.42 C ATOM 562 CG ASN A 33 -5.650 -7.085 -8.989 1.00 11.22 C ATOM 563 OD1 ASN A 33 -6.024 -6.517 -10.015 1.00 3.10 O ATOM 564 ND2 ASN A 33 -6.107 -8.277 -8.635 1.00 20.13 N ATOM 0 HA ASN A 33 -4.120 -5.025 -9.612 1.00 24.33 H new ATOM 0 HB2 ASN A 33 -4.098 -7.225 -7.524 1.00 51.42 H new ATOM 0 HB3 ASN A 33 -5.127 -5.818 -7.346 1.00 51.42 H new ATOM 0 HD21 ASN A 33 -6.792 -8.755 -9.220 1.00 20.13 H new ATOM 0 HD22 ASN A 33 -5.774 -8.717 -7.777 1.00 20.13 H new ATOM 571 N LEU A 34 -2.113 -5.164 -6.989 1.00 11.14 N ATOM 572 CA LEU A 34 -1.400 -4.335 -6.025 1.00 10.40 C ATOM 573 C LEU A 34 -0.231 -3.618 -6.691 1.00 43.34 C ATOM 574 O LEU A 34 0.190 -2.549 -6.248 1.00 75.11 O ATOM 575 CB LEU A 34 -0.890 -5.171 -4.850 1.00 11.33 C ATOM 576 CG LEU A 34 -1.944 -5.617 -3.826 1.00 4.34 C ATOM 577 CD1 LEU A 34 -2.767 -4.433 -3.348 1.00 51.51 C ATOM 578 CD2 LEU A 34 -2.845 -6.700 -4.394 1.00 65.33 C ATOM 0 H LEU A 34 -1.945 -6.166 -6.894 1.00 11.14 H new ATOM 0 HA LEU A 34 -2.103 -3.593 -5.645 1.00 10.40 H new ATOM 0 HB2 LEU A 34 -0.402 -6.060 -5.249 1.00 11.33 H new ATOM 0 HB3 LEU A 34 -0.126 -4.596 -4.327 1.00 11.33 H new ATOM 0 HG LEU A 34 -1.415 -6.037 -2.970 1.00 4.34 H new ATOM 0 HD11 LEU A 34 -3.507 -4.773 -2.623 1.00 51.51 H new ATOM 0 HD12 LEU A 34 -2.111 -3.699 -2.880 1.00 51.51 H new ATOM 0 HD13 LEU A 34 -3.274 -3.976 -4.198 1.00 51.51 H new ATOM 0 HD21 LEU A 34 -3.579 -6.993 -3.644 1.00 65.33 H new ATOM 0 HD22 LEU A 34 -3.360 -6.319 -5.276 1.00 65.33 H new ATOM 0 HD23 LEU A 34 -2.243 -7.566 -4.670 1.00 65.33 H new ATOM 590 N GLY A 35 0.287 -4.216 -7.757 1.00 13.21 N ATOM 591 CA GLY A 35 1.356 -3.598 -8.515 1.00 70.25 C ATOM 592 C GLY A 35 0.928 -2.269 -9.101 1.00 31.43 C ATOM 593 O GLY A 35 1.697 -1.307 -9.106 1.00 63.13 O ATOM 0 H GLY A 35 -0.017 -5.123 -8.111 1.00 13.21 H new ATOM 0 HA2 GLY A 35 2.222 -3.450 -7.870 1.00 70.25 H new ATOM 0 HA3 GLY A 35 1.667 -4.267 -9.317 1.00 70.25 H new ATOM 597 N GLY A 36 -0.307 -2.214 -9.584 1.00 73.23 N ATOM 598 CA GLY A 36 -0.852 -0.970 -10.094 1.00 34.45 C ATOM 599 C GLY A 36 -1.095 0.026 -8.981 1.00 3.13 C ATOM 600 O GLY A 36 -0.901 1.231 -9.154 1.00 64.45 O ATOM 0 H GLY A 36 -0.942 -3.011 -9.632 1.00 73.23 H new ATOM 0 HA2 GLY A 36 -0.164 -0.542 -10.823 1.00 34.45 H new ATOM 0 HA3 GLY A 36 -1.788 -1.169 -10.617 1.00 34.45 H new ATOM 604 N TRP A 37 -1.502 -0.492 -7.827 1.00 33.34 N ATOM 605 CA TRP A 37 -1.728 0.330 -6.648 1.00 65.33 C ATOM 606 C TRP A 37 -0.437 1.041 -6.254 1.00 4.43 C ATOM 607 O TRP A 37 -0.414 2.260 -6.058 1.00 51.21 O ATOM 608 CB TRP A 37 -2.221 -0.540 -5.491 1.00 53.42 C ATOM 609 CG TRP A 37 -3.040 0.221 -4.501 1.00 61.12 C ATOM 610 CD1 TRP A 37 -4.293 0.711 -4.701 1.00 63.14 C ATOM 611 CD2 TRP A 37 -2.676 0.575 -3.161 1.00 15.20 C ATOM 612 NE1 TRP A 37 -4.731 1.359 -3.577 1.00 21.31 N ATOM 613 CE2 TRP A 37 -3.758 1.290 -2.613 1.00 2.40 C ATOM 614 CE3 TRP A 37 -1.543 0.365 -2.372 1.00 15.54 C ATOM 615 CZ2 TRP A 37 -3.738 1.791 -1.316 1.00 72.24 C ATOM 616 CZ3 TRP A 37 -1.526 0.862 -1.083 1.00 22.24 C ATOM 617 CH2 TRP A 37 -2.617 1.569 -0.566 1.00 74.21 C ATOM 0 H TRP A 37 -1.683 -1.486 -7.685 1.00 33.34 H new ATOM 0 HA TRP A 37 -2.488 1.077 -6.877 1.00 65.33 H new ATOM 0 HB2 TRP A 37 -2.814 -1.364 -5.889 1.00 53.42 H new ATOM 0 HB3 TRP A 37 -1.363 -0.981 -4.983 1.00 53.42 H new ATOM 0 HD1 TRP A 37 -4.860 0.604 -5.614 1.00 63.14 H new ATOM 0 HE1 TRP A 37 -5.635 1.819 -3.473 1.00 21.31 H new ATOM 0 HE3 TRP A 37 -0.694 -0.177 -2.763 1.00 15.54 H new ATOM 0 HZ2 TRP A 37 -4.579 2.337 -0.915 1.00 72.24 H new ATOM 0 HZ3 TRP A 37 -0.656 0.702 -0.464 1.00 22.24 H new ATOM 0 HH2 TRP A 37 -2.573 1.947 0.445 1.00 74.21 H new ATOM 628 N CYS A 38 0.642 0.270 -6.163 1.00 71.42 N ATOM 629 CA CYS A 38 1.941 0.818 -5.810 1.00 30.43 C ATOM 630 C CYS A 38 2.518 1.679 -6.927 1.00 24.14 C ATOM 631 O CYS A 38 3.193 2.663 -6.648 1.00 75.34 O ATOM 632 CB CYS A 38 2.922 -0.291 -5.440 1.00 74.32 C ATOM 633 SG CYS A 38 2.676 -0.941 -3.772 1.00 3.02 S ATOM 0 H CYS A 38 0.639 -0.736 -6.329 1.00 71.42 H new ATOM 0 HA CYS A 38 1.790 1.457 -4.940 1.00 30.43 H new ATOM 0 HB2 CYS A 38 2.825 -1.106 -6.157 1.00 74.32 H new ATOM 0 HB3 CYS A 38 3.939 0.090 -5.527 1.00 74.32 H new ATOM 0 HG CYS A 38 2.830 -2.232 -3.782 1.00 3.02 H new ATOM 639 N HIS A 39 2.235 1.324 -8.183 1.00 23.22 N ATOM 640 CA HIS A 39 2.748 2.077 -9.336 1.00 55.13 C ATOM 641 C HIS A 39 2.409 3.559 -9.225 1.00 4.25 C ATOM 642 O HIS A 39 3.211 4.420 -9.596 1.00 33.22 O ATOM 643 CB HIS A 39 2.180 1.525 -10.648 1.00 43.54 C ATOM 644 CG HIS A 39 3.151 0.695 -11.432 1.00 73.34 C ATOM 645 ND1 HIS A 39 3.268 -0.668 -11.285 1.00 34.44 N ATOM 646 CD2 HIS A 39 4.045 1.043 -12.390 1.00 50.11 C ATOM 647 CE1 HIS A 39 4.191 -1.119 -12.113 1.00 61.32 C ATOM 648 NE2 HIS A 39 4.679 -0.103 -12.797 1.00 42.01 N ATOM 0 H HIS A 39 1.655 0.522 -8.430 1.00 23.22 H new ATOM 0 HA HIS A 39 3.832 1.962 -9.338 1.00 55.13 H new ATOM 0 HB2 HIS A 39 1.300 0.922 -10.425 1.00 43.54 H new ATOM 0 HB3 HIS A 39 1.848 2.358 -11.267 1.00 43.54 H new ATOM 0 HD1 HIS A 39 2.726 -1.240 -10.637 1.00 34.44 H new ATOM 0 HD2 HIS A 39 4.225 2.040 -12.764 1.00 50.11 H new ATOM 0 HE1 HIS A 39 4.496 -2.150 -12.214 1.00 61.32 H new ATOM 657 N THR A 40 1.225 3.844 -8.705 1.00 62.42 N ATOM 658 CA THR A 40 0.768 5.212 -8.539 1.00 51.13 C ATOM 659 C THR A 40 1.416 5.873 -7.317 1.00 5.45 C ATOM 660 O THR A 40 1.894 7.007 -7.385 1.00 1.11 O ATOM 661 CB THR A 40 -0.767 5.246 -8.393 1.00 41.40 C ATOM 662 OG1 THR A 40 -1.374 4.568 -9.503 1.00 31.50 O ATOM 663 CG2 THR A 40 -1.287 6.676 -8.326 1.00 31.42 C ATOM 0 H THR A 40 0.560 3.139 -8.389 1.00 62.42 H new ATOM 0 HA THR A 40 1.063 5.771 -9.427 1.00 51.13 H new ATOM 0 HB THR A 40 -1.028 4.744 -7.462 1.00 41.40 H new ATOM 0 HG1 THR A 40 -2.349 4.590 -9.406 1.00 31.50 H new ATOM 0 HG21 THR A 40 -2.372 6.664 -8.223 1.00 31.42 H new ATOM 0 HG22 THR A 40 -0.847 7.183 -7.468 1.00 31.42 H new ATOM 0 HG23 THR A 40 -1.015 7.205 -9.239 1.00 31.42 H new ATOM 671 N GLN A 41 1.463 5.145 -6.209 1.00 61.41 N ATOM 672 CA GLN A 41 1.870 5.726 -4.935 1.00 60.24 C ATOM 673 C GLN A 41 3.384 5.749 -4.734 1.00 43.24 C ATOM 674 O GLN A 41 3.882 6.516 -3.909 1.00 54.53 O ATOM 675 CB GLN A 41 1.184 5.001 -3.792 1.00 54.12 C ATOM 676 CG GLN A 41 -0.253 5.452 -3.632 1.00 60.33 C ATOM 677 CD GLN A 41 -1.101 4.438 -2.922 1.00 4.31 C ATOM 678 OE1 GLN A 41 -1.248 4.465 -1.703 1.00 4.11 O ATOM 679 NE2 GLN A 41 -1.657 3.527 -3.693 1.00 61.32 N ATOM 0 H GLN A 41 1.225 4.154 -6.166 1.00 61.41 H new ATOM 0 HA GLN A 41 1.555 6.769 -4.948 1.00 60.24 H new ATOM 0 HB2 GLN A 41 1.211 3.926 -3.973 1.00 54.12 H new ATOM 0 HB3 GLN A 41 1.729 5.182 -2.865 1.00 54.12 H new ATOM 0 HG2 GLN A 41 -0.276 6.391 -3.078 1.00 60.33 H new ATOM 0 HG3 GLN A 41 -0.679 5.652 -4.615 1.00 60.33 H new ATOM 0 HE21 GLN A 41 -1.503 3.549 -4.701 1.00 61.32 H new ATOM 0 HE22 GLN A 41 -2.242 2.799 -3.282 1.00 61.32 H new ATOM 688 N ARG A 42 4.120 4.932 -5.483 1.00 73.03 N ATOM 689 CA ARG A 42 5.580 4.957 -5.415 1.00 33.24 C ATOM 690 C ARG A 42 6.098 6.318 -5.865 1.00 72.33 C ATOM 691 O ARG A 42 7.157 6.771 -5.431 1.00 63.42 O ATOM 692 CB ARG A 42 6.202 3.817 -6.245 1.00 62.34 C ATOM 693 CG ARG A 42 5.765 3.773 -7.704 1.00 64.14 C ATOM 694 CD ARG A 42 6.618 4.658 -8.598 1.00 41.32 C ATOM 695 NE ARG A 42 6.052 4.773 -9.942 1.00 22.01 N ATOM 696 CZ ARG A 42 6.741 4.587 -11.066 1.00 43.04 C ATOM 697 NH1 ARG A 42 8.011 4.203 -11.021 1.00 62.01 N ATOM 698 NH2 ARG A 42 6.149 4.758 -12.238 1.00 71.14 N ATOM 0 H ARG A 42 3.736 4.251 -6.138 1.00 73.03 H new ATOM 0 HA ARG A 42 5.880 4.797 -4.380 1.00 33.24 H new ATOM 0 HB2 ARG A 42 7.287 3.911 -6.209 1.00 62.34 H new ATOM 0 HB3 ARG A 42 5.949 2.866 -5.776 1.00 62.34 H new ATOM 0 HG2 ARG A 42 5.815 2.745 -8.063 1.00 64.14 H new ATOM 0 HG3 ARG A 42 4.723 4.086 -7.777 1.00 64.14 H new ATOM 0 HD2 ARG A 42 6.704 5.649 -8.153 1.00 41.32 H new ATOM 0 HD3 ARG A 42 7.626 4.248 -8.661 1.00 41.32 H new ATOM 0 HE ARG A 42 5.064 5.012 -10.023 1.00 22.01 H new ATOM 0 HH11 ARG A 42 8.465 4.048 -10.121 1.00 62.01 H new ATOM 0 HH12 ARG A 42 8.532 4.063 -11.886 1.00 62.01 H new ATOM 0 HH21 ARG A 42 5.167 5.032 -12.278 1.00 71.14 H new ATOM 0 HH22 ARG A 42 6.675 4.616 -13.100 1.00 71.14 H new ATOM 712 N LYS A 43 5.314 6.978 -6.710 1.00 34.41 N ATOM 713 CA LYS A 43 5.626 8.308 -7.168 1.00 52.15 C ATOM 714 C LYS A 43 5.449 9.297 -6.025 1.00 43.22 C ATOM 715 O LYS A 43 6.300 10.151 -5.787 1.00 0.21 O ATOM 716 CB LYS A 43 4.683 8.651 -8.311 1.00 30.31 C ATOM 717 CG LYS A 43 4.889 10.024 -8.909 1.00 41.30 C ATOM 718 CD LYS A 43 3.559 10.636 -9.304 1.00 62.33 C ATOM 719 CE LYS A 43 2.794 9.778 -10.304 1.00 65.22 C ATOM 720 NZ LYS A 43 3.439 9.754 -11.643 1.00 33.02 N ATOM 0 H LYS A 43 4.447 6.598 -7.091 1.00 34.41 H new ATOM 0 HA LYS A 43 6.659 8.360 -7.512 1.00 52.15 H new ATOM 0 HB2 LYS A 43 4.801 7.906 -9.097 1.00 30.31 H new ATOM 0 HB3 LYS A 43 3.656 8.576 -7.952 1.00 30.31 H new ATOM 0 HG2 LYS A 43 5.393 10.669 -8.189 1.00 41.30 H new ATOM 0 HG3 LYS A 43 5.537 9.953 -9.782 1.00 41.30 H new ATOM 0 HD2 LYS A 43 2.949 10.778 -8.412 1.00 62.33 H new ATOM 0 HD3 LYS A 43 3.731 11.623 -9.734 1.00 62.33 H new ATOM 0 HE2 LYS A 43 2.719 8.760 -9.922 1.00 65.22 H new ATOM 0 HE3 LYS A 43 1.777 10.158 -10.401 1.00 65.22 H new ATOM 0 HZ1 LYS A 43 2.881 9.157 -12.287 1.00 33.02 H new ATOM 0 HZ2 LYS A 43 3.488 10.721 -12.022 1.00 33.02 H new ATOM 0 HZ3 LYS A 43 4.400 9.367 -11.558 1.00 33.02 H new ATOM 734 N MET A 44 4.336 9.158 -5.306 1.00 34.42 N ATOM 735 CA MET A 44 4.013 10.046 -4.191 1.00 61.41 C ATOM 736 C MET A 44 5.011 9.872 -3.056 1.00 51.52 C ATOM 737 O MET A 44 5.322 10.826 -2.342 1.00 20.24 O ATOM 738 CB MET A 44 2.601 9.773 -3.667 1.00 53.44 C ATOM 739 CG MET A 44 1.576 9.553 -4.761 1.00 10.42 C ATOM 740 SD MET A 44 1.553 10.885 -5.971 1.00 73.31 S ATOM 741 CE MET A 44 0.551 10.125 -7.240 1.00 43.13 C ATOM 0 H MET A 44 3.639 8.434 -5.478 1.00 34.42 H new ATOM 0 HA MET A 44 4.065 11.070 -4.561 1.00 61.41 H new ATOM 0 HB2 MET A 44 2.626 8.894 -3.023 1.00 53.44 H new ATOM 0 HB3 MET A 44 2.284 10.613 -3.048 1.00 53.44 H new ATOM 0 HG2 MET A 44 1.788 8.611 -5.268 1.00 10.42 H new ATOM 0 HG3 MET A 44 0.587 9.458 -4.313 1.00 10.42 H new ATOM 0 HE1 MET A 44 0.153 10.896 -7.900 1.00 43.13 H new ATOM 0 HE2 MET A 44 1.161 9.432 -7.819 1.00 43.13 H new ATOM 0 HE3 MET A 44 -0.273 9.583 -6.777 1.00 43.13 H new ATOM 751 N ARG A 45 5.498 8.647 -2.885 1.00 21.14 N ATOM 752 CA ARG A 45 6.484 8.358 -1.846 1.00 73.32 C ATOM 753 C ARG A 45 7.808 9.029 -2.181 1.00 25.23 C ATOM 754 O ARG A 45 8.418 9.678 -1.332 1.00 41.20 O ATOM 755 CB ARG A 45 6.680 6.841 -1.677 1.00 73.51 C ATOM 756 CG ARG A 45 7.535 6.453 -0.470 1.00 1.31 C ATOM 757 CD ARG A 45 9.020 6.420 -0.804 1.00 34.24 C ATOM 758 NE ARG A 45 9.861 6.425 0.395 1.00 62.43 N ATOM 759 CZ ARG A 45 10.896 5.608 0.591 1.00 44.14 C ATOM 760 NH1 ARG A 45 11.169 4.643 -0.284 1.00 22.52 N ATOM 761 NH2 ARG A 45 11.650 5.743 1.674 1.00 44.12 N ATOM 0 H ARG A 45 5.228 7.841 -3.449 1.00 21.14 H new ATOM 0 HA ARG A 45 6.113 8.757 -0.902 1.00 73.32 H new ATOM 0 HB2 ARG A 45 5.703 6.367 -1.584 1.00 73.51 H new ATOM 0 HB3 ARG A 45 7.143 6.442 -2.580 1.00 73.51 H new ATOM 0 HG2 ARG A 45 7.362 7.163 0.339 1.00 1.31 H new ATOM 0 HG3 ARG A 45 7.224 5.474 -0.107 1.00 1.31 H new ATOM 0 HD2 ARG A 45 9.238 5.529 -1.394 1.00 34.24 H new ATOM 0 HD3 ARG A 45 9.270 7.281 -1.424 1.00 34.24 H new ATOM 0 HE ARG A 45 9.640 7.098 1.129 1.00 62.43 H new ATOM 0 HH11 ARG A 45 10.585 4.525 -1.112 1.00 22.52 H new ATOM 0 HH12 ARG A 45 11.963 4.022 -0.127 1.00 22.52 H new ATOM 0 HH21 ARG A 45 11.438 6.471 2.356 1.00 44.12 H new ATOM 0 HH22 ARG A 45 12.442 5.118 1.825 1.00 44.12 H new ATOM 775 N LYS A 46 8.235 8.872 -3.425 1.00 75.10 N ATOM 776 CA LYS A 46 9.485 9.462 -3.888 1.00 41.43 C ATOM 777 C LYS A 46 9.385 10.983 -3.819 1.00 0.15 C ATOM 778 O LYS A 46 10.295 11.658 -3.339 1.00 13.13 O ATOM 779 CB LYS A 46 9.778 9.010 -5.327 1.00 24.24 C ATOM 780 CG LYS A 46 11.248 9.102 -5.740 1.00 50.12 C ATOM 781 CD LYS A 46 11.732 10.538 -5.910 1.00 32.33 C ATOM 782 CE LYS A 46 11.017 11.252 -7.049 1.00 13.11 C ATOM 783 NZ LYS A 46 11.488 12.654 -7.204 1.00 41.11 N ATOM 0 H LYS A 46 7.733 8.339 -4.135 1.00 75.10 H new ATOM 0 HA LYS A 46 10.302 9.130 -3.248 1.00 41.43 H new ATOM 0 HB2 LYS A 46 9.446 7.978 -5.444 1.00 24.24 H new ATOM 0 HB3 LYS A 46 9.184 9.616 -6.011 1.00 24.24 H new ATOM 0 HG2 LYS A 46 11.862 8.604 -4.989 1.00 50.12 H new ATOM 0 HG3 LYS A 46 11.391 8.563 -6.677 1.00 50.12 H new ATOM 0 HD2 LYS A 46 11.572 11.086 -4.982 1.00 32.33 H new ATOM 0 HD3 LYS A 46 12.805 10.538 -6.099 1.00 32.33 H new ATOM 0 HE2 LYS A 46 11.182 10.708 -7.979 1.00 13.11 H new ATOM 0 HE3 LYS A 46 9.943 11.248 -6.863 1.00 13.11 H new ATOM 0 HZ1 LYS A 46 10.695 13.307 -7.041 1.00 41.11 H new ATOM 0 HZ2 LYS A 46 12.242 12.845 -6.514 1.00 41.11 H new ATOM 0 HZ3 LYS A 46 11.857 12.792 -8.167 1.00 41.11 H new ATOM 797 N GLN A 47 8.263 11.506 -4.298 1.00 1.21 N ATOM 798 CA GLN A 47 8.030 12.940 -4.327 1.00 31.33 C ATOM 799 C GLN A 47 7.888 13.498 -2.912 1.00 42.35 C ATOM 800 O GLN A 47 8.230 14.651 -2.652 1.00 20.11 O ATOM 801 CB GLN A 47 6.777 13.231 -5.143 1.00 35.13 C ATOM 802 CG GLN A 47 6.913 14.434 -6.053 1.00 12.14 C ATOM 803 CD GLN A 47 8.042 14.280 -7.054 1.00 44.00 C ATOM 804 OE1 GLN A 47 9.186 14.634 -6.773 1.00 33.15 O ATOM 805 NE2 GLN A 47 7.729 13.755 -8.228 1.00 72.54 N ATOM 0 H GLN A 47 7.495 10.950 -4.674 1.00 1.21 H new ATOM 0 HA GLN A 47 8.886 13.428 -4.792 1.00 31.33 H new ATOM 0 HB2 GLN A 47 6.534 12.356 -5.745 1.00 35.13 H new ATOM 0 HB3 GLN A 47 5.940 13.392 -4.464 1.00 35.13 H new ATOM 0 HG2 GLN A 47 5.976 14.589 -6.588 1.00 12.14 H new ATOM 0 HG3 GLN A 47 7.086 15.325 -5.449 1.00 12.14 H new ATOM 0 HE21 GLN A 47 6.768 13.474 -8.421 1.00 72.54 H new ATOM 0 HE22 GLN A 47 8.449 13.631 -8.940 1.00 72.54 H new ATOM 814 N GLY A 48 7.367 12.675 -2.010 1.00 3.41 N ATOM 815 CA GLY A 48 7.289 13.046 -0.612 1.00 75.40 C ATOM 816 C GLY A 48 5.971 13.696 -0.234 1.00 21.13 C ATOM 817 O GLY A 48 5.950 14.667 0.522 1.00 51.51 O ATOM 0 H GLY A 48 6.995 11.750 -2.226 1.00 3.41 H new ATOM 0 HA2 GLY A 48 7.436 12.157 0.001 1.00 75.40 H new ATOM 0 HA3 GLY A 48 8.104 13.732 -0.380 1.00 75.40 H new ATOM 821 N LYS A 49 4.863 13.172 -0.753 1.00 64.03 N ATOM 822 CA LYS A 49 3.548 13.707 -0.399 1.00 13.22 C ATOM 823 C LYS A 49 2.582 12.601 -0.025 1.00 15.24 C ATOM 824 O LYS A 49 1.407 12.863 0.218 1.00 53.54 O ATOM 825 CB LYS A 49 2.925 14.515 -1.530 1.00 5.13 C ATOM 826 CG LYS A 49 3.773 15.659 -2.038 1.00 23.34 C ATOM 827 CD LYS A 49 4.608 15.234 -3.226 1.00 23.22 C ATOM 828 CE LYS A 49 3.742 14.579 -4.290 1.00 50.12 C ATOM 829 NZ LYS A 49 2.782 15.532 -4.916 1.00 12.20 N ATOM 0 H LYS A 49 4.846 12.391 -1.409 1.00 64.03 H new ATOM 0 HA LYS A 49 3.719 14.362 0.456 1.00 13.22 H new ATOM 0 HB2 LYS A 49 2.711 13.843 -2.362 1.00 5.13 H new ATOM 0 HB3 LYS A 49 1.970 14.914 -1.189 1.00 5.13 H new ATOM 0 HG2 LYS A 49 3.131 16.493 -2.321 1.00 23.34 H new ATOM 0 HG3 LYS A 49 4.425 16.014 -1.240 1.00 23.34 H new ATOM 0 HD2 LYS A 49 5.116 16.101 -3.648 1.00 23.22 H new ATOM 0 HD3 LYS A 49 5.382 14.538 -2.902 1.00 23.22 H new ATOM 0 HE2 LYS A 49 4.382 14.154 -5.063 1.00 50.12 H new ATOM 0 HE3 LYS A 49 3.189 13.752 -3.844 1.00 50.12 H new ATOM 0 HZ1 LYS A 49 2.217 15.034 -5.633 1.00 12.20 H new ATOM 0 HZ2 LYS A 49 2.151 15.919 -4.186 1.00 12.20 H new ATOM 0 HZ3 LYS A 49 3.307 16.308 -5.366 1.00 12.20 H new ATOM 843 N LEU A 50 3.060 11.366 -0.018 1.00 23.10 N ATOM 844 CA LEU A 50 2.218 10.240 0.393 1.00 23.45 C ATOM 845 C LEU A 50 1.621 10.497 1.780 1.00 51.40 C ATOM 846 O LEU A 50 2.301 11.013 2.667 1.00 11.43 O ATOM 847 CB LEU A 50 3.026 8.934 0.423 1.00 32.12 C ATOM 848 CG LEU A 50 2.789 7.966 -0.744 1.00 71.12 C ATOM 849 CD1 LEU A 50 3.540 6.666 -0.509 1.00 71.51 C ATOM 850 CD2 LEU A 50 1.307 7.685 -0.939 1.00 11.20 C ATOM 0 H LEU A 50 4.011 11.114 -0.287 1.00 23.10 H new ATOM 0 HA LEU A 50 1.414 10.142 -0.336 1.00 23.45 H new ATOM 0 HB2 LEU A 50 4.086 9.187 0.449 1.00 32.12 H new ATOM 0 HB3 LEU A 50 2.800 8.412 1.353 1.00 32.12 H new ATOM 0 HG LEU A 50 3.165 8.438 -1.652 1.00 71.12 H new ATOM 0 HD11 LEU A 50 3.364 5.988 -1.344 1.00 71.51 H new ATOM 0 HD12 LEU A 50 4.607 6.872 -0.428 1.00 71.51 H new ATOM 0 HD13 LEU A 50 3.188 6.204 0.414 1.00 71.51 H new ATOM 0 HD21 LEU A 50 1.174 6.996 -1.773 1.00 11.20 H new ATOM 0 HD22 LEU A 50 0.899 7.240 -0.032 1.00 11.20 H new ATOM 0 HD23 LEU A 50 0.785 8.618 -1.152 1.00 11.20 H new ATOM 862 N PRO A 51 0.343 10.130 1.981 1.00 30.04 N ATOM 863 CA PRO A 51 -0.345 10.286 3.264 1.00 61.10 C ATOM 864 C PRO A 51 0.288 9.472 4.380 1.00 72.53 C ATOM 865 O PRO A 51 0.699 8.324 4.183 1.00 53.41 O ATOM 866 CB PRO A 51 -1.762 9.776 2.987 1.00 73.44 C ATOM 867 CG PRO A 51 -1.917 9.859 1.514 1.00 62.43 C ATOM 868 CD PRO A 51 -0.555 9.599 0.951 1.00 71.13 C ATOM 0 HA PRO A 51 -0.304 11.320 3.606 1.00 61.10 H new ATOM 0 HB2 PRO A 51 -1.890 8.753 3.341 1.00 73.44 H new ATOM 0 HB3 PRO A 51 -2.508 10.385 3.498 1.00 73.44 H new ATOM 0 HG2 PRO A 51 -2.637 9.124 1.154 1.00 62.43 H new ATOM 0 HG3 PRO A 51 -2.285 10.840 1.213 1.00 62.43 H new ATOM 0 HD2 PRO A 51 -0.387 8.536 0.780 1.00 71.13 H new ATOM 0 HD3 PRO A 51 -0.412 10.102 -0.005 1.00 71.13 H new ATOM 876 N ASN A 52 0.339 10.077 5.555 1.00 43.33 N ATOM 877 CA ASN A 52 0.879 9.425 6.746 1.00 15.23 C ATOM 878 C ASN A 52 0.026 8.224 7.138 1.00 20.34 C ATOM 879 O ASN A 52 0.526 7.253 7.702 1.00 55.52 O ATOM 880 CB ASN A 52 0.962 10.404 7.924 1.00 60.44 C ATOM 881 CG ASN A 52 1.982 11.508 7.707 1.00 74.33 C ATOM 882 OD1 ASN A 52 1.666 12.562 7.158 1.00 1.00 O ATOM 883 ND2 ASN A 52 3.212 11.282 8.148 1.00 34.02 N ATOM 0 H ASN A 52 0.010 11.029 5.714 1.00 43.33 H new ATOM 0 HA ASN A 52 1.886 9.084 6.504 1.00 15.23 H new ATOM 0 HB2 ASN A 52 -0.019 10.850 8.088 1.00 60.44 H new ATOM 0 HB3 ASN A 52 1.218 9.854 8.829 1.00 60.44 H new ATOM 0 HD21 ASN A 52 3.933 11.995 8.037 1.00 34.02 H new ATOM 0 HD22 ASN A 52 3.437 10.395 8.599 1.00 34.02 H new ATOM 890 N ASP A 53 -1.259 8.288 6.818 1.00 14.10 N ATOM 891 CA ASP A 53 -2.179 7.203 7.144 1.00 74.02 C ATOM 892 C ASP A 53 -1.876 5.994 6.279 1.00 70.35 C ATOM 893 O ASP A 53 -1.823 4.867 6.762 1.00 61.34 O ATOM 894 CB ASP A 53 -3.642 7.624 6.946 1.00 1.21 C ATOM 895 CG ASP A 53 -4.098 8.688 7.924 1.00 64.42 C ATOM 896 OD1 ASP A 53 -4.028 8.454 9.148 1.00 24.22 O ATOM 897 OD2 ASP A 53 -4.535 9.769 7.472 1.00 32.51 O ATOM 0 H ASP A 53 -1.689 9.077 6.334 1.00 14.10 H new ATOM 0 HA ASP A 53 -2.039 6.951 8.195 1.00 74.02 H new ATOM 0 HB2 ASP A 53 -3.771 7.996 5.929 1.00 1.21 H new ATOM 0 HB3 ASP A 53 -4.282 6.748 7.049 1.00 1.21 H new ATOM 902 N ARG A 54 -1.660 6.247 4.995 1.00 31.43 N ATOM 903 CA ARG A 54 -1.301 5.196 4.053 1.00 63.32 C ATOM 904 C ARG A 54 -0.016 4.505 4.473 1.00 15.40 C ATOM 905 O ARG A 54 0.031 3.281 4.587 1.00 52.12 O ATOM 906 CB ARG A 54 -1.145 5.761 2.639 1.00 71.22 C ATOM 907 CG ARG A 54 -2.467 5.990 1.934 1.00 42.13 C ATOM 908 CD ARG A 54 -3.205 4.679 1.727 1.00 1.24 C ATOM 909 NE ARG A 54 -4.574 4.897 1.271 1.00 62.25 N ATOM 910 CZ ARG A 54 -5.651 4.472 1.926 1.00 71.25 C ATOM 911 NH1 ARG A 54 -5.519 3.773 3.047 1.00 4.25 N ATOM 912 NH2 ARG A 54 -6.861 4.742 1.455 1.00 30.54 N ATOM 0 H ARG A 54 -1.728 7.177 4.580 1.00 31.43 H new ATOM 0 HA ARG A 54 -2.109 4.464 4.053 1.00 63.32 H new ATOM 0 HB2 ARG A 54 -0.601 6.704 2.690 1.00 71.22 H new ATOM 0 HB3 ARG A 54 -0.539 5.075 2.046 1.00 71.22 H new ATOM 0 HG2 ARG A 54 -3.084 6.670 2.521 1.00 42.13 H new ATOM 0 HG3 ARG A 54 -2.292 6.469 0.971 1.00 42.13 H new ATOM 0 HD2 ARG A 54 -2.670 4.072 0.997 1.00 1.24 H new ATOM 0 HD3 ARG A 54 -3.218 4.117 2.661 1.00 1.24 H new ATOM 0 HE ARG A 54 -4.713 5.406 0.398 1.00 62.25 H new ATOM 0 HH11 ARG A 54 -4.589 3.560 3.409 1.00 4.25 H new ATOM 0 HH12 ARG A 54 -6.347 3.449 3.546 1.00 4.25 H new ATOM 0 HH21 ARG A 54 -6.965 5.275 0.592 1.00 30.54 H new ATOM 0 HH22 ARG A 54 -7.688 4.417 1.956 1.00 30.54 H new ATOM 926 N ARG A 55 1.020 5.293 4.724 1.00 21.52 N ATOM 927 CA ARG A 55 2.326 4.737 5.045 1.00 42.01 C ATOM 928 C ARG A 55 2.278 3.997 6.386 1.00 61.54 C ATOM 929 O ARG A 55 3.058 3.078 6.624 1.00 44.21 O ATOM 930 CB ARG A 55 3.398 5.830 5.088 1.00 73.21 C ATOM 931 CG ARG A 55 3.156 6.911 6.123 1.00 31.22 C ATOM 932 CD ARG A 55 4.324 6.992 7.094 1.00 74.33 C ATOM 933 NE ARG A 55 4.670 5.673 7.642 1.00 63.00 N ATOM 934 CZ ARG A 55 5.885 5.339 8.076 1.00 63.12 C ATOM 935 NH1 ARG A 55 6.844 6.253 8.133 1.00 73.42 N ATOM 936 NH2 ARG A 55 6.128 4.097 8.481 1.00 14.13 N ATOM 0 H ARG A 55 0.982 6.312 4.712 1.00 21.52 H new ATOM 0 HA ARG A 55 2.590 4.030 4.258 1.00 42.01 H new ATOM 0 HB2 ARG A 55 4.364 5.366 5.286 1.00 73.21 H new ATOM 0 HB3 ARG A 55 3.464 6.295 4.104 1.00 73.21 H new ATOM 0 HG2 ARG A 55 3.020 7.872 5.628 1.00 31.22 H new ATOM 0 HG3 ARG A 55 2.236 6.701 6.669 1.00 31.22 H new ATOM 0 HD2 ARG A 55 5.191 7.413 6.585 1.00 74.33 H new ATOM 0 HD3 ARG A 55 4.072 7.670 7.910 1.00 74.33 H new ATOM 0 HE ARG A 55 3.934 4.969 7.693 1.00 63.00 H new ATOM 0 HH11 ARG A 55 6.652 7.212 7.845 1.00 73.42 H new ATOM 0 HH12 ARG A 55 7.774 5.997 8.465 1.00 73.42 H new ATOM 0 HH21 ARG A 55 5.385 3.399 8.460 1.00 14.13 H new ATOM 0 HH22 ARG A 55 7.058 3.842 8.813 1.00 14.13 H new ATOM 950 N LEU A 56 1.370 4.416 7.265 1.00 72.41 N ATOM 951 CA LEU A 56 1.183 3.752 8.551 1.00 54.33 C ATOM 952 C LEU A 56 0.396 2.461 8.375 1.00 31.12 C ATOM 953 O LEU A 56 0.748 1.430 8.941 1.00 24.51 O ATOM 954 CB LEU A 56 0.452 4.669 9.540 1.00 52.44 C ATOM 955 CG LEU A 56 1.308 5.229 10.683 1.00 33.22 C ATOM 956 CD1 LEU A 56 1.928 4.098 11.489 1.00 43.44 C ATOM 957 CD2 LEU A 56 2.386 6.158 10.147 1.00 4.13 C ATOM 0 H LEU A 56 0.753 5.213 7.109 1.00 72.41 H new ATOM 0 HA LEU A 56 2.169 3.519 8.952 1.00 54.33 H new ATOM 0 HB2 LEU A 56 0.026 5.505 8.986 1.00 52.44 H new ATOM 0 HB3 LEU A 56 -0.382 4.116 9.972 1.00 52.44 H new ATOM 0 HG LEU A 56 0.660 5.807 11.342 1.00 33.22 H new ATOM 0 HD11 LEU A 56 2.532 4.514 12.295 1.00 43.44 H new ATOM 0 HD12 LEU A 56 1.138 3.476 11.911 1.00 43.44 H new ATOM 0 HD13 LEU A 56 2.559 3.492 10.839 1.00 43.44 H new ATOM 0 HD21 LEU A 56 2.980 6.543 10.976 1.00 4.13 H new ATOM 0 HD22 LEU A 56 3.032 5.609 9.462 1.00 4.13 H new ATOM 0 HD23 LEU A 56 1.920 6.989 9.618 1.00 4.13 H new ATOM 969 N LEU A 57 -0.664 2.530 7.578 1.00 50.13 N ATOM 970 CA LEU A 57 -1.529 1.383 7.338 1.00 71.22 C ATOM 971 C LEU A 57 -0.742 0.229 6.732 1.00 33.41 C ATOM 972 O LEU A 57 -0.869 -0.917 7.161 1.00 12.24 O ATOM 973 CB LEU A 57 -2.673 1.776 6.402 1.00 33.03 C ATOM 974 CG LEU A 57 -4.066 1.360 6.873 1.00 21.13 C ATOM 975 CD1 LEU A 57 -4.417 2.069 8.172 1.00 41.11 C ATOM 976 CD2 LEU A 57 -5.100 1.658 5.802 1.00 24.41 C ATOM 0 H LEU A 57 -0.946 3.376 7.084 1.00 50.13 H new ATOM 0 HA LEU A 57 -1.939 1.059 8.294 1.00 71.22 H new ATOM 0 HB2 LEU A 57 -2.659 2.858 6.270 1.00 33.03 H new ATOM 0 HB3 LEU A 57 -2.490 1.333 5.423 1.00 33.03 H new ATOM 0 HG LEU A 57 -4.066 0.286 7.056 1.00 21.13 H new ATOM 0 HD11 LEU A 57 -5.412 1.763 8.496 1.00 41.11 H new ATOM 0 HD12 LEU A 57 -3.689 1.805 8.939 1.00 41.11 H new ATOM 0 HD13 LEU A 57 -4.402 3.147 8.013 1.00 41.11 H new ATOM 0 HD21 LEU A 57 -6.086 1.355 6.154 1.00 24.41 H new ATOM 0 HD22 LEU A 57 -5.104 2.727 5.587 1.00 24.41 H new ATOM 0 HD23 LEU A 57 -4.854 1.106 4.895 1.00 24.41 H new ATOM 988 N LEU A 58 0.076 0.545 5.736 1.00 42.42 N ATOM 989 CA LEU A 58 0.915 -0.454 5.086 1.00 3.02 C ATOM 990 C LEU A 58 1.960 -0.986 6.058 1.00 12.25 C ATOM 991 O LEU A 58 2.163 -2.195 6.169 1.00 11.13 O ATOM 992 CB LEU A 58 1.585 0.137 3.841 1.00 3.24 C ATOM 993 CG LEU A 58 0.743 0.107 2.555 1.00 31.44 C ATOM 994 CD1 LEU A 58 -0.589 0.821 2.740 1.00 50.42 C ATOM 995 CD2 LEU A 58 1.516 0.727 1.404 1.00 24.34 C ATOM 0 H LEU A 58 0.176 1.488 5.360 1.00 42.42 H new ATOM 0 HA LEU A 58 0.284 -1.286 4.773 1.00 3.02 H new ATOM 0 HB2 LEU A 58 1.855 1.171 4.053 1.00 3.24 H new ATOM 0 HB3 LEU A 58 2.513 -0.404 3.659 1.00 3.24 H new ATOM 0 HG LEU A 58 0.531 -0.937 2.322 1.00 31.44 H new ATOM 0 HD11 LEU A 58 -1.156 0.779 1.810 1.00 50.42 H new ATOM 0 HD12 LEU A 58 -1.156 0.334 3.533 1.00 50.42 H new ATOM 0 HD13 LEU A 58 -0.410 1.862 3.009 1.00 50.42 H new ATOM 0 HD21 LEU A 58 0.908 0.699 0.500 1.00 24.34 H new ATOM 0 HD22 LEU A 58 1.760 1.762 1.645 1.00 24.34 H new ATOM 0 HD23 LEU A 58 2.436 0.166 1.240 1.00 24.34 H new ATOM 1007 N ASP A 59 2.592 -0.078 6.790 1.00 12.45 N ATOM 1008 CA ASP A 59 3.611 -0.446 7.771 1.00 14.33 C ATOM 1009 C ASP A 59 3.008 -1.324 8.868 1.00 65.43 C ATOM 1010 O ASP A 59 3.690 -2.158 9.468 1.00 52.14 O ATOM 1011 CB ASP A 59 4.228 0.820 8.377 1.00 55.25 C ATOM 1012 CG ASP A 59 5.380 0.535 9.318 1.00 63.13 C ATOM 1013 OD1 ASP A 59 6.521 0.380 8.839 1.00 42.40 O ATOM 1014 OD2 ASP A 59 5.155 0.501 10.544 1.00 61.22 O ATOM 0 H ASP A 59 2.417 0.925 6.724 1.00 12.45 H new ATOM 0 HA ASP A 59 4.393 -1.017 7.270 1.00 14.33 H new ATOM 0 HB2 ASP A 59 4.577 1.466 7.572 1.00 55.25 H new ATOM 0 HB3 ASP A 59 3.456 1.370 8.915 1.00 55.25 H new ATOM 1019 N LYS A 60 1.716 -1.137 9.113 1.00 22.01 N ATOM 1020 CA LYS A 60 0.995 -1.885 10.111 1.00 24.22 C ATOM 1021 C LYS A 60 0.837 -3.346 9.691 1.00 14.21 C ATOM 1022 O LYS A 60 1.194 -4.250 10.443 1.00 54.14 O ATOM 1023 CB LYS A 60 -0.370 -1.232 10.312 1.00 11.14 C ATOM 1024 CG LYS A 60 -0.920 -1.365 11.715 1.00 33.42 C ATOM 1025 CD LYS A 60 -1.213 -2.806 12.071 1.00 34.20 C ATOM 1026 CE LYS A 60 -2.304 -3.396 11.188 1.00 5.05 C ATOM 1027 NZ LYS A 60 -2.746 -4.727 11.680 1.00 53.12 N ATOM 0 H LYS A 60 1.144 -0.455 8.616 1.00 22.01 H new ATOM 0 HA LYS A 60 1.552 -1.875 11.048 1.00 24.22 H new ATOM 0 HB2 LYS A 60 -0.294 -0.174 10.062 1.00 11.14 H new ATOM 0 HB3 LYS A 60 -1.079 -1.675 9.612 1.00 11.14 H new ATOM 0 HG2 LYS A 60 -0.204 -0.954 12.426 1.00 33.42 H new ATOM 0 HG3 LYS A 60 -1.833 -0.776 11.805 1.00 33.42 H new ATOM 0 HD2 LYS A 60 -0.303 -3.398 11.969 1.00 34.20 H new ATOM 0 HD3 LYS A 60 -1.518 -2.868 13.116 1.00 34.20 H new ATOM 0 HE2 LYS A 60 -3.156 -2.717 11.159 1.00 5.05 H new ATOM 0 HE3 LYS A 60 -1.935 -3.489 10.166 1.00 5.05 H new ATOM 0 HZ1 LYS A 60 -3.489 -5.099 11.055 1.00 53.12 H new ATOM 0 HZ2 LYS A 60 -1.938 -5.381 11.684 1.00 53.12 H new ATOM 0 HZ3 LYS A 60 -3.121 -4.633 12.646 1.00 53.12 H new ATOM 1041 N ILE A 61 0.300 -3.575 8.490 1.00 15.24 N ATOM 1042 CA ILE A 61 0.041 -4.941 8.020 1.00 40.25 C ATOM 1043 C ILE A 61 1.338 -5.703 7.754 1.00 1.54 C ATOM 1044 O ILE A 61 1.347 -6.934 7.715 1.00 2.43 O ATOM 1045 CB ILE A 61 -0.843 -4.974 6.750 1.00 32.02 C ATOM 1046 CG1 ILE A 61 -0.323 -3.994 5.697 1.00 3.50 C ATOM 1047 CG2 ILE A 61 -2.297 -4.676 7.095 1.00 32.55 C ATOM 1048 CD1 ILE A 61 -1.112 -4.013 4.405 1.00 34.35 C ATOM 0 H ILE A 61 0.038 -2.842 7.831 1.00 15.24 H new ATOM 0 HA ILE A 61 -0.503 -5.432 8.827 1.00 40.25 H new ATOM 0 HB ILE A 61 -0.793 -5.979 6.330 1.00 32.02 H new ATOM 0 HG12 ILE A 61 -0.344 -2.986 6.110 1.00 3.50 H new ATOM 0 HG13 ILE A 61 0.719 -4.228 5.479 1.00 3.50 H new ATOM 0 HG21 ILE A 61 -2.900 -4.705 6.187 1.00 32.55 H new ATOM 0 HG22 ILE A 61 -2.665 -5.423 7.798 1.00 32.55 H new ATOM 0 HG23 ILE A 61 -2.368 -3.687 7.547 1.00 32.55 H new ATOM 0 HD11 ILE A 61 -0.685 -3.293 3.707 1.00 34.35 H new ATOM 0 HD12 ILE A 61 -1.070 -5.011 3.968 1.00 34.35 H new ATOM 0 HD13 ILE A 61 -2.150 -3.749 4.609 1.00 34.35 H new ATOM 1060 N GLY A 62 2.429 -4.972 7.577 1.00 42.51 N ATOM 1061 CA GLY A 62 3.719 -5.606 7.385 1.00 43.21 C ATOM 1062 C GLY A 62 4.320 -5.304 6.027 1.00 65.24 C ATOM 1063 O GLY A 62 5.157 -6.058 5.527 1.00 60.52 O ATOM 0 H GLY A 62 2.445 -3.952 7.563 1.00 42.51 H new ATOM 0 HA2 GLY A 62 4.404 -5.271 8.164 1.00 43.21 H new ATOM 0 HA3 GLY A 62 3.610 -6.685 7.498 1.00 43.21 H new ATOM 1067 N PHE A 63 3.887 -4.210 5.425 1.00 50.41 N ATOM 1068 CA PHE A 63 4.401 -3.796 4.132 1.00 23.10 C ATOM 1069 C PHE A 63 5.691 -3.016 4.319 1.00 70.21 C ATOM 1070 O PHE A 63 5.686 -1.860 4.738 1.00 62.14 O ATOM 1071 CB PHE A 63 3.347 -2.955 3.403 1.00 24.12 C ATOM 1072 CG PHE A 63 3.700 -2.563 1.997 1.00 14.31 C ATOM 1073 CD1 PHE A 63 4.481 -1.446 1.748 1.00 43.13 C ATOM 1074 CD2 PHE A 63 3.232 -3.301 0.922 1.00 42.30 C ATOM 1075 CE1 PHE A 63 4.793 -1.074 0.456 1.00 40.13 C ATOM 1076 CE2 PHE A 63 3.538 -2.932 -0.374 1.00 4.14 C ATOM 1077 CZ PHE A 63 4.321 -1.816 -0.607 1.00 4.23 C ATOM 0 H PHE A 63 3.177 -3.590 5.814 1.00 50.41 H new ATOM 0 HA PHE A 63 4.618 -4.674 3.524 1.00 23.10 H new ATOM 0 HB2 PHE A 63 2.411 -3.513 3.383 1.00 24.12 H new ATOM 0 HB3 PHE A 63 3.166 -2.049 3.981 1.00 24.12 H new ATOM 0 HD1 PHE A 63 4.850 -0.859 2.576 1.00 43.13 H new ATOM 0 HD2 PHE A 63 2.621 -4.174 1.099 1.00 42.30 H new ATOM 0 HE1 PHE A 63 5.406 -0.203 0.277 1.00 40.13 H new ATOM 0 HE2 PHE A 63 3.166 -3.514 -1.204 1.00 4.14 H new ATOM 0 HZ PHE A 63 4.562 -1.526 -1.619 1.00 4.23 H new ATOM 1087 N VAL A 64 6.793 -3.682 4.033 1.00 63.11 N ATOM 1088 CA VAL A 64 8.101 -3.085 4.162 1.00 1.53 C ATOM 1089 C VAL A 64 8.424 -2.255 2.917 1.00 13.12 C ATOM 1090 O VAL A 64 7.931 -2.544 1.824 1.00 73.25 O ATOM 1091 CB VAL A 64 9.166 -4.181 4.397 1.00 10.05 C ATOM 1092 CG1 VAL A 64 9.416 -4.993 3.133 1.00 71.34 C ATOM 1093 CG2 VAL A 64 10.456 -3.588 4.937 1.00 71.43 C ATOM 0 H VAL A 64 6.803 -4.648 3.706 1.00 63.11 H new ATOM 0 HA VAL A 64 8.108 -2.418 5.024 1.00 1.53 H new ATOM 0 HB VAL A 64 8.775 -4.863 5.152 1.00 10.05 H new ATOM 0 HG11 VAL A 64 10.170 -5.755 3.333 1.00 71.34 H new ATOM 0 HG12 VAL A 64 8.489 -5.473 2.820 1.00 71.34 H new ATOM 0 HG13 VAL A 64 9.768 -4.333 2.340 1.00 71.34 H new ATOM 0 HG21 VAL A 64 11.185 -4.383 5.092 1.00 71.43 H new ATOM 0 HG22 VAL A 64 10.852 -2.867 4.222 1.00 71.43 H new ATOM 0 HG23 VAL A 64 10.258 -3.088 5.885 1.00 71.43 H new