USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 376 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 Single : A 5 SER OG : rot 34:sc= 0.104 USER MOD Single : A 7 THR OG1 : rot 128:sc= 0.736 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 166:sc= -2 (180deg=-2.23) USER MOD Single : A 16 LYS NZ :NH3+ -172:sc= -0.0173 (180deg=-0.148) USER MOD Single : A 23 LYS NZ :NH3+ 169:sc=-0.00985 (180deg=-0.123) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.028 K(o=-0.028,f=-1.4!) USER MOD Single : A 29 THR OG1 : rot 176:sc= 0.531 USER MOD Single : A 31 ASN : amide:sc= -0.0444 K(o=-0.044,f=-1.3!) USER MOD Single : A 32 TYR OH : rot 30:sc= -0.328 USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.367 USER MOD Single : A 48 LYS NZ :NH3+ 162:sc= 1.16 (180deg=0.955) USER MOD ----------------------------------------------------------------- ATOM 61 N SER A 5 1.174 -8.621 -3.596 1.00 73.23 N ATOM 62 CA SER A 5 0.320 -8.574 -4.771 1.00 0.55 C ATOM 63 C SER A 5 -0.407 -7.232 -4.823 1.00 72.22 C ATOM 64 O SER A 5 -1.356 -7.006 -4.078 1.00 21.40 O ATOM 65 CB SER A 5 -0.689 -9.725 -4.742 1.00 54.42 C ATOM 66 OG SER A 5 -0.031 -10.978 -4.648 1.00 3.34 O ATOM 0 HA SER A 5 0.936 -8.680 -5.664 1.00 0.55 H new ATOM 0 HB2 SER A 5 -1.363 -9.600 -3.895 1.00 54.42 H new ATOM 0 HB3 SER A 5 -1.301 -9.699 -5.643 1.00 54.42 H new ATOM 0 HG SER A 5 0.784 -10.880 -4.112 1.00 3.34 H new ATOM 72 N TRP A 6 0.065 -6.336 -5.674 1.00 52.21 N ATOM 73 CA TRP A 6 -0.528 -5.009 -5.789 1.00 43.11 C ATOM 74 C TRP A 6 -1.553 -4.977 -6.913 1.00 64.21 C ATOM 75 O TRP A 6 -1.297 -5.473 -8.010 1.00 43.53 O ATOM 76 CB TRP A 6 0.555 -3.949 -6.032 1.00 51.00 C ATOM 77 CG TRP A 6 1.335 -3.588 -4.801 1.00 12.31 C ATOM 78 CD1 TRP A 6 2.328 -4.314 -4.211 1.00 54.23 C ATOM 79 CD2 TRP A 6 1.191 -2.400 -4.014 1.00 3.42 C ATOM 80 NE1 TRP A 6 2.801 -3.654 -3.101 1.00 13.53 N ATOM 81 CE2 TRP A 6 2.118 -2.476 -2.960 1.00 51.33 C ATOM 82 CE3 TRP A 6 0.362 -1.284 -4.098 1.00 35.34 C ATOM 83 CZ2 TRP A 6 2.237 -1.474 -1.999 1.00 32.53 C ATOM 84 CZ3 TRP A 6 0.480 -0.291 -3.147 1.00 41.42 C ATOM 85 CH2 TRP A 6 1.410 -0.392 -2.109 1.00 72.44 C ATOM 0 H TRP A 6 0.856 -6.501 -6.296 1.00 52.21 H new ATOM 0 HA TRP A 6 -1.032 -4.781 -4.850 1.00 43.11 H new ATOM 0 HB2 TRP A 6 1.244 -4.315 -6.793 1.00 51.00 H new ATOM 0 HB3 TRP A 6 0.087 -3.049 -6.431 1.00 51.00 H new ATOM 0 HD1 TRP A 6 2.690 -5.268 -4.564 1.00 54.23 H new ATOM 0 HE1 TRP A 6 3.541 -3.988 -2.483 1.00 13.53 H new ATOM 0 HE3 TRP A 6 -0.362 -1.197 -4.895 1.00 35.34 H new ATOM 0 HZ2 TRP A 6 2.956 -1.550 -1.197 1.00 32.53 H new ATOM 0 HZ3 TRP A 6 -0.157 0.579 -3.206 1.00 41.42 H new ATOM 0 HH2 TRP A 6 1.476 0.401 -1.379 1.00 72.44 H new ATOM 96 N THR A 7 -2.716 -4.405 -6.636 1.00 23.34 N ATOM 97 CA THR A 7 -3.771 -4.326 -7.632 1.00 23.13 C ATOM 98 C THR A 7 -3.702 -3.013 -8.401 1.00 45.34 C ATOM 99 O THR A 7 -2.860 -2.154 -8.114 1.00 0.41 O ATOM 100 CB THR A 7 -5.162 -4.467 -6.989 1.00 34.32 C ATOM 101 OG1 THR A 7 -5.378 -3.423 -6.031 1.00 42.15 O ATOM 102 CG2 THR A 7 -5.308 -5.819 -6.313 1.00 30.14 C ATOM 0 H THR A 7 -2.951 -3.991 -5.734 1.00 23.34 H new ATOM 0 HA THR A 7 -3.618 -5.154 -8.324 1.00 23.13 H new ATOM 0 HB THR A 7 -5.908 -4.387 -7.779 1.00 34.32 H new ATOM 0 HG1 THR A 7 -6.231 -2.978 -6.219 1.00 42.15 H new ATOM 0 HG21 THR A 7 -6.299 -5.897 -5.865 1.00 30.14 H new ATOM 0 HG22 THR A 7 -5.180 -6.611 -7.051 1.00 30.14 H new ATOM 0 HG23 THR A 7 -4.550 -5.921 -5.537 1.00 30.14 H new ATOM 110 N ALA A 8 -4.597 -2.856 -9.368 1.00 73.14 N ATOM 111 CA ALA A 8 -4.642 -1.650 -10.180 1.00 74.03 C ATOM 112 C ALA A 8 -4.931 -0.435 -9.319 1.00 22.53 C ATOM 113 O ALA A 8 -4.253 0.585 -9.426 1.00 60.05 O ATOM 114 CB ALA A 8 -5.690 -1.784 -11.273 1.00 34.44 C ATOM 0 H ALA A 8 -5.303 -3.552 -9.608 1.00 73.14 H new ATOM 0 HA ALA A 8 -3.666 -1.516 -10.647 1.00 74.03 H new ATOM 0 HB1 ALA A 8 -5.710 -0.873 -11.871 1.00 34.44 H new ATOM 0 HB2 ALA A 8 -5.443 -2.632 -11.912 1.00 34.44 H new ATOM 0 HB3 ALA A 8 -6.669 -1.943 -10.821 1.00 34.44 H new ATOM 120 N GLU A 9 -5.921 -0.563 -8.445 1.00 74.22 N ATOM 121 CA GLU A 9 -6.351 0.537 -7.593 1.00 20.12 C ATOM 122 C GLU A 9 -5.205 1.001 -6.702 1.00 32.33 C ATOM 123 O GLU A 9 -4.981 2.201 -6.525 1.00 23.30 O ATOM 124 CB GLU A 9 -7.540 0.124 -6.718 1.00 20.25 C ATOM 125 CG GLU A 9 -8.684 -0.541 -7.471 1.00 4.25 C ATOM 126 CD GLU A 9 -8.369 -1.968 -7.864 1.00 25.34 C ATOM 127 OE1 GLU A 9 -7.730 -2.678 -7.062 1.00 1.44 O ATOM 128 OE2 GLU A 9 -8.728 -2.381 -8.983 1.00 4.21 O ATOM 0 H GLU A 9 -6.445 -1.427 -8.307 1.00 74.22 H new ATOM 0 HA GLU A 9 -6.660 1.356 -8.242 1.00 20.12 H new ATOM 0 HB2 GLU A 9 -7.186 -0.559 -5.946 1.00 20.25 H new ATOM 0 HB3 GLU A 9 -7.924 1.008 -6.209 1.00 20.25 H new ATOM 0 HG2 GLU A 9 -9.579 -0.528 -6.849 1.00 4.25 H new ATOM 0 HG3 GLU A 9 -8.910 0.038 -8.367 1.00 4.25 H new ATOM 135 N ALA A 10 -4.470 0.038 -6.165 1.00 64.45 N ATOM 136 CA ALA A 10 -3.368 0.325 -5.264 1.00 31.11 C ATOM 137 C ALA A 10 -2.226 1.025 -5.992 1.00 1.21 C ATOM 138 O ALA A 10 -1.776 2.086 -5.568 1.00 65.35 O ATOM 139 CB ALA A 10 -2.884 -0.957 -4.607 1.00 13.35 C ATOM 0 H ALA A 10 -4.620 -0.955 -6.341 1.00 64.45 H new ATOM 0 HA ALA A 10 -3.727 1.002 -4.489 1.00 31.11 H new ATOM 0 HB1 ALA A 10 -2.057 -0.731 -3.933 1.00 13.35 H new ATOM 0 HB2 ALA A 10 -3.700 -1.407 -4.042 1.00 13.35 H new ATOM 0 HB3 ALA A 10 -2.547 -1.654 -5.374 1.00 13.35 H new ATOM 145 N GLU A 11 -1.779 0.442 -7.102 1.00 73.24 N ATOM 146 CA GLU A 11 -0.675 1.012 -7.874 1.00 11.13 C ATOM 147 C GLU A 11 -1.022 2.391 -8.429 1.00 40.15 C ATOM 148 O GLU A 11 -0.145 3.244 -8.565 1.00 23.44 O ATOM 149 CB GLU A 11 -0.268 0.079 -9.012 1.00 21.12 C ATOM 150 CG GLU A 11 0.851 -0.882 -8.642 1.00 42.23 C ATOM 151 CD GLU A 11 2.167 -0.168 -8.389 1.00 72.12 C ATOM 152 OE1 GLU A 11 2.783 0.318 -9.365 1.00 42.40 O ATOM 153 OE2 GLU A 11 2.598 -0.089 -7.222 1.00 13.01 O ATOM 0 H GLU A 11 -2.162 -0.422 -7.487 1.00 73.24 H new ATOM 0 HA GLU A 11 0.166 1.126 -7.191 1.00 11.13 H new ATOM 0 HB2 GLU A 11 -1.139 -0.495 -9.329 1.00 21.12 H new ATOM 0 HB3 GLU A 11 0.047 0.678 -9.867 1.00 21.12 H new ATOM 0 HG2 GLU A 11 0.567 -1.441 -7.750 1.00 42.23 H new ATOM 0 HG3 GLU A 11 0.983 -1.608 -9.444 1.00 42.23 H new ATOM 160 N LYS A 12 -2.293 2.610 -8.751 1.00 52.41 N ATOM 161 CA LYS A 12 -2.734 3.913 -9.238 1.00 35.34 C ATOM 162 C LYS A 12 -2.601 4.971 -8.149 1.00 73.32 C ATOM 163 O LYS A 12 -2.093 6.066 -8.394 1.00 15.05 O ATOM 164 CB LYS A 12 -4.180 3.852 -9.731 1.00 42.22 C ATOM 165 CG LYS A 12 -4.343 3.120 -11.053 1.00 32.41 C ATOM 166 CD LYS A 12 -5.807 2.985 -11.447 1.00 3.24 C ATOM 167 CE LYS A 12 -6.454 4.342 -11.670 1.00 23.34 C ATOM 168 NZ LYS A 12 -7.896 4.220 -12.008 1.00 14.33 N ATOM 0 H LYS A 12 -3.031 1.909 -8.684 1.00 52.41 H new ATOM 0 HA LYS A 12 -2.092 4.188 -10.075 1.00 35.34 H new ATOM 0 HB2 LYS A 12 -4.792 3.360 -8.975 1.00 42.22 H new ATOM 0 HB3 LYS A 12 -4.561 4.867 -9.838 1.00 42.22 H new ATOM 0 HG2 LYS A 12 -3.804 3.656 -11.834 1.00 32.41 H new ATOM 0 HG3 LYS A 12 -3.894 2.130 -10.978 1.00 32.41 H new ATOM 0 HD2 LYS A 12 -5.886 2.390 -12.357 1.00 3.24 H new ATOM 0 HD3 LYS A 12 -6.346 2.448 -10.667 1.00 3.24 H new ATOM 0 HE2 LYS A 12 -6.342 4.950 -10.772 1.00 23.34 H new ATOM 0 HE3 LYS A 12 -5.935 4.864 -12.475 1.00 23.34 H new ATOM 0 HZ1 LYS A 12 -8.300 5.167 -12.152 1.00 14.33 H new ATOM 0 HZ2 LYS A 12 -8.002 3.662 -12.879 1.00 14.33 H new ATOM 0 HZ3 LYS A 12 -8.396 3.745 -11.229 1.00 14.33 H new ATOM 182 N MET A 13 -3.040 4.637 -6.942 1.00 51.11 N ATOM 183 CA MET A 13 -2.960 5.569 -5.826 1.00 52.34 C ATOM 184 C MET A 13 -1.521 5.705 -5.341 1.00 2.43 C ATOM 185 O MET A 13 -1.111 6.767 -4.874 1.00 70.14 O ATOM 186 CB MET A 13 -3.874 5.128 -4.678 1.00 73.13 C ATOM 187 CG MET A 13 -5.355 5.198 -5.024 1.00 11.41 C ATOM 188 SD MET A 13 -6.424 4.753 -3.643 1.00 42.40 S ATOM 189 CE MET A 13 -5.920 3.058 -3.359 1.00 53.44 C ATOM 0 H MET A 13 -3.453 3.733 -6.712 1.00 51.11 H new ATOM 0 HA MET A 13 -3.300 6.544 -6.176 1.00 52.34 H new ATOM 0 HB2 MET A 13 -3.622 4.106 -4.395 1.00 73.13 H new ATOM 0 HB3 MET A 13 -3.681 5.756 -3.808 1.00 73.13 H new ATOM 0 HG2 MET A 13 -5.598 6.208 -5.353 1.00 11.41 H new ATOM 0 HG3 MET A 13 -5.558 4.532 -5.863 1.00 11.41 H new ATOM 0 HE1 MET A 13 -6.300 2.722 -2.394 1.00 53.44 H new ATOM 0 HE2 MET A 13 -6.321 2.422 -4.148 1.00 53.44 H new ATOM 0 HE3 MET A 13 -4.832 2.997 -3.362 1.00 53.44 H new ATOM 199 N LEU A 14 -0.749 4.631 -5.470 1.00 75.10 N ATOM 200 CA LEU A 14 0.662 4.653 -5.105 1.00 61.04 C ATOM 201 C LEU A 14 1.473 5.400 -6.164 1.00 50.51 C ATOM 202 O LEU A 14 2.616 5.793 -5.929 1.00 0.43 O ATOM 203 CB LEU A 14 1.195 3.227 -4.941 1.00 74.34 C ATOM 204 CG LEU A 14 2.644 3.123 -4.458 1.00 13.12 C ATOM 205 CD1 LEU A 14 2.790 3.694 -3.058 1.00 65.32 C ATOM 206 CD2 LEU A 14 3.116 1.681 -4.499 1.00 24.23 C ATOM 0 H LEU A 14 -1.078 3.733 -5.825 1.00 75.10 H new ATOM 0 HA LEU A 14 0.764 5.174 -4.153 1.00 61.04 H new ATOM 0 HB2 LEU A 14 0.555 2.696 -4.236 1.00 74.34 H new ATOM 0 HB3 LEU A 14 1.110 2.712 -5.898 1.00 74.34 H new ATOM 0 HG LEU A 14 3.270 3.710 -5.130 1.00 13.12 H new ATOM 0 HD11 LEU A 14 3.828 3.609 -2.737 1.00 65.32 H new ATOM 0 HD12 LEU A 14 2.496 4.744 -3.061 1.00 65.32 H new ATOM 0 HD13 LEU A 14 2.151 3.140 -2.371 1.00 65.32 H new ATOM 0 HD21 LEU A 14 4.148 1.626 -4.152 1.00 24.23 H new ATOM 0 HD22 LEU A 14 2.483 1.073 -3.853 1.00 24.23 H new ATOM 0 HD23 LEU A 14 3.056 1.308 -5.521 1.00 24.23 H new ATOM 218 N GLY A 15 0.874 5.583 -7.334 1.00 5.23 N ATOM 219 CA GLY A 15 1.514 6.347 -8.389 1.00 63.54 C ATOM 220 C GLY A 15 1.498 7.827 -8.081 1.00 14.23 C ATOM 221 O GLY A 15 2.300 8.595 -8.613 1.00 75.32 O ATOM 0 H GLY A 15 -0.047 5.215 -7.572 1.00 5.23 H new ATOM 0 HA2 GLY A 15 2.543 6.010 -8.512 1.00 63.54 H new ATOM 0 HA3 GLY A 15 1.003 6.164 -9.335 1.00 63.54 H new ATOM 225 N LYS A 16 0.582 8.220 -7.205 1.00 34.22 N ATOM 226 CA LYS A 16 0.473 9.606 -6.770 1.00 3.54 C ATOM 227 C LYS A 16 1.630 9.955 -5.843 1.00 61.33 C ATOM 228 O LYS A 16 1.969 11.121 -5.661 1.00 44.34 O ATOM 229 CB LYS A 16 -0.856 9.830 -6.046 1.00 60.14 C ATOM 230 CG LYS A 16 -2.075 9.383 -6.839 1.00 13.12 C ATOM 231 CD LYS A 16 -3.363 9.662 -6.082 1.00 43.22 C ATOM 232 CE LYS A 16 -4.574 9.083 -6.795 1.00 73.24 C ATOM 233 NZ LYS A 16 -4.706 9.606 -8.180 1.00 25.20 N ATOM 0 H LYS A 16 -0.101 7.593 -6.779 1.00 34.22 H new ATOM 0 HA LYS A 16 0.511 10.251 -7.648 1.00 3.54 H new ATOM 0 HB2 LYS A 16 -0.836 9.294 -5.097 1.00 60.14 H new ATOM 0 HB3 LYS A 16 -0.956 10.890 -5.812 1.00 60.14 H new ATOM 0 HG2 LYS A 16 -2.096 9.900 -7.798 1.00 13.12 H new ATOM 0 HG3 LYS A 16 -2.001 8.317 -7.053 1.00 13.12 H new ATOM 0 HD2 LYS A 16 -3.295 9.239 -5.080 1.00 43.22 H new ATOM 0 HD3 LYS A 16 -3.490 10.738 -5.965 1.00 43.22 H new ATOM 0 HE2 LYS A 16 -4.493 7.996 -6.824 1.00 73.24 H new ATOM 0 HE3 LYS A 16 -5.475 9.320 -6.230 1.00 73.24 H new ATOM 0 HZ1 LYS A 16 -5.613 9.295 -8.584 1.00 25.20 H new ATOM 0 HZ2 LYS A 16 -4.673 10.645 -8.163 1.00 25.20 H new ATOM 0 HZ3 LYS A 16 -3.925 9.244 -8.764 1.00 25.20 H new ATOM 247 N VAL A 17 2.233 8.926 -5.272 1.00 44.21 N ATOM 248 CA VAL A 17 3.357 9.090 -4.369 1.00 40.25 C ATOM 249 C VAL A 17 4.670 9.095 -5.152 1.00 62.00 C ATOM 250 O VAL A 17 4.947 8.170 -5.921 1.00 62.11 O ATOM 251 CB VAL A 17 3.384 7.957 -3.320 1.00 5.34 C ATOM 252 CG1 VAL A 17 4.573 8.104 -2.385 1.00 71.11 C ATOM 253 CG2 VAL A 17 2.082 7.926 -2.532 1.00 3.21 C ATOM 0 H VAL A 17 1.957 7.956 -5.422 1.00 44.21 H new ATOM 0 HA VAL A 17 3.242 10.044 -3.854 1.00 40.25 H new ATOM 0 HB VAL A 17 3.490 7.010 -3.850 1.00 5.34 H new ATOM 0 HG11 VAL A 17 4.566 7.293 -1.657 1.00 71.11 H new ATOM 0 HG12 VAL A 17 5.497 8.066 -2.962 1.00 71.11 H new ATOM 0 HG13 VAL A 17 4.510 9.059 -1.864 1.00 71.11 H new ATOM 0 HG21 VAL A 17 2.120 7.121 -1.798 1.00 3.21 H new ATOM 0 HG22 VAL A 17 1.944 8.878 -2.020 1.00 3.21 H new ATOM 0 HG23 VAL A 17 1.248 7.756 -3.213 1.00 3.21 H new ATOM 263 N PRO A 18 5.482 10.151 -4.989 1.00 21.11 N ATOM 264 CA PRO A 18 6.780 10.265 -5.657 1.00 21.32 C ATOM 265 C PRO A 18 7.770 9.215 -5.173 1.00 32.30 C ATOM 266 O PRO A 18 7.691 8.734 -4.041 1.00 32.42 O ATOM 267 CB PRO A 18 7.263 11.677 -5.294 1.00 14.21 C ATOM 268 CG PRO A 18 6.058 12.383 -4.769 1.00 23.33 C ATOM 269 CD PRO A 18 5.199 11.321 -4.149 1.00 33.45 C ATOM 0 HA PRO A 18 6.697 10.104 -6.732 1.00 21.32 H new ATOM 0 HB2 PRO A 18 8.055 11.641 -4.546 1.00 14.21 H new ATOM 0 HB3 PRO A 18 7.670 12.189 -6.166 1.00 14.21 H new ATOM 0 HG2 PRO A 18 6.337 13.139 -4.034 1.00 23.33 H new ATOM 0 HG3 PRO A 18 5.527 12.898 -5.570 1.00 23.33 H new ATOM 0 HD2 PRO A 18 5.462 11.145 -3.106 1.00 33.45 H new ATOM 0 HD3 PRO A 18 4.143 11.590 -4.171 1.00 33.45 H new ATOM 277 N PHE A 19 8.719 8.890 -6.038 1.00 44.35 N ATOM 278 CA PHE A 19 9.619 7.762 -5.829 1.00 45.25 C ATOM 279 C PHE A 19 10.484 7.930 -4.580 1.00 45.41 C ATOM 280 O PHE A 19 10.871 6.938 -3.960 1.00 41.21 O ATOM 281 CB PHE A 19 10.511 7.580 -7.056 1.00 62.12 C ATOM 282 CG PHE A 19 11.148 6.226 -7.131 1.00 60.32 C ATOM 283 CD1 PHE A 19 10.367 5.107 -7.358 1.00 1.40 C ATOM 284 CD2 PHE A 19 12.515 6.069 -6.978 1.00 44.31 C ATOM 285 CE1 PHE A 19 10.938 3.852 -7.434 1.00 55.43 C ATOM 286 CE2 PHE A 19 13.093 4.816 -7.052 1.00 42.03 C ATOM 287 CZ PHE A 19 12.304 3.705 -7.282 1.00 14.13 C ATOM 0 H PHE A 19 8.888 9.400 -6.905 1.00 44.35 H new ATOM 0 HA PHE A 19 9.002 6.876 -5.679 1.00 45.25 H new ATOM 0 HB2 PHE A 19 9.918 7.745 -7.955 1.00 62.12 H new ATOM 0 HB3 PHE A 19 11.291 8.341 -7.045 1.00 62.12 H new ATOM 0 HD1 PHE A 19 9.299 5.216 -7.477 1.00 1.40 H new ATOM 0 HD2 PHE A 19 13.136 6.934 -6.799 1.00 44.31 H new ATOM 0 HE1 PHE A 19 10.318 2.986 -7.612 1.00 55.43 H new ATOM 0 HE2 PHE A 19 14.160 4.705 -6.930 1.00 42.03 H new ATOM 0 HZ PHE A 19 12.753 2.725 -7.343 1.00 14.13 H new ATOM 297 N PHE A 20 10.771 9.180 -4.207 1.00 3.24 N ATOM 298 CA PHE A 20 11.632 9.465 -3.057 1.00 11.30 C ATOM 299 C PHE A 20 11.136 8.757 -1.803 1.00 1.21 C ATOM 300 O PHE A 20 11.922 8.185 -1.047 1.00 63.42 O ATOM 301 CB PHE A 20 11.703 10.969 -2.776 1.00 13.13 C ATOM 302 CG PHE A 20 12.322 11.775 -3.876 1.00 54.10 C ATOM 303 CD1 PHE A 20 13.688 11.736 -4.097 1.00 24.24 C ATOM 304 CD2 PHE A 20 11.537 12.577 -4.682 1.00 34.41 C ATOM 305 CE1 PHE A 20 14.262 12.484 -5.108 1.00 30.20 C ATOM 306 CE2 PHE A 20 12.103 13.329 -5.694 1.00 42.33 C ATOM 307 CZ PHE A 20 13.468 13.281 -5.908 1.00 25.11 C ATOM 0 H PHE A 20 10.420 10.010 -4.685 1.00 3.24 H new ATOM 0 HA PHE A 20 12.626 9.096 -3.311 1.00 11.30 H new ATOM 0 HB2 PHE A 20 10.695 11.340 -2.593 1.00 13.13 H new ATOM 0 HB3 PHE A 20 12.272 11.129 -1.860 1.00 13.13 H new ATOM 0 HD1 PHE A 20 14.312 11.114 -3.473 1.00 24.24 H new ATOM 0 HD2 PHE A 20 10.470 12.617 -4.519 1.00 34.41 H new ATOM 0 HE1 PHE A 20 15.329 12.445 -5.272 1.00 30.20 H new ATOM 0 HE2 PHE A 20 11.480 13.953 -6.317 1.00 42.33 H new ATOM 0 HZ PHE A 20 13.912 13.866 -6.700 1.00 25.11 H new ATOM 317 N VAL A 21 9.830 8.794 -1.588 1.00 61.34 N ATOM 318 CA VAL A 21 9.246 8.208 -0.393 1.00 1.32 C ATOM 319 C VAL A 21 8.349 7.028 -0.744 1.00 44.24 C ATOM 320 O VAL A 21 7.745 6.411 0.132 1.00 23.10 O ATOM 321 CB VAL A 21 8.436 9.254 0.400 1.00 72.33 C ATOM 322 CG1 VAL A 21 9.312 10.446 0.752 1.00 14.43 C ATOM 323 CG2 VAL A 21 7.213 9.707 -0.385 1.00 43.15 C ATOM 0 H VAL A 21 9.157 9.222 -2.223 1.00 61.34 H new ATOM 0 HA VAL A 21 10.068 7.854 0.229 1.00 1.32 H new ATOM 0 HB VAL A 21 8.092 8.788 1.323 1.00 72.33 H new ATOM 0 HG11 VAL A 21 8.726 11.175 1.311 1.00 14.43 H new ATOM 0 HG12 VAL A 21 10.153 10.113 1.360 1.00 14.43 H new ATOM 0 HG13 VAL A 21 9.686 10.906 -0.163 1.00 14.43 H new ATOM 0 HG21 VAL A 21 6.660 10.444 0.197 1.00 43.15 H new ATOM 0 HG22 VAL A 21 7.530 10.153 -1.328 1.00 43.15 H new ATOM 0 HG23 VAL A 21 6.572 8.849 -0.587 1.00 43.15 H new ATOM 333 N ARG A 22 8.280 6.711 -2.031 1.00 62.35 N ATOM 334 CA ARG A 22 7.404 5.648 -2.511 1.00 52.32 C ATOM 335 C ARG A 22 7.818 4.299 -1.929 1.00 51.51 C ATOM 336 O ARG A 22 6.969 3.466 -1.606 1.00 62.25 O ATOM 337 CB ARG A 22 7.413 5.593 -4.039 1.00 31.00 C ATOM 338 CG ARG A 22 6.222 4.855 -4.621 1.00 60.45 C ATOM 339 CD ARG A 22 6.237 4.858 -6.139 1.00 73.11 C ATOM 340 NE ARG A 22 4.997 4.308 -6.682 1.00 3.14 N ATOM 341 CZ ARG A 22 4.935 3.249 -7.496 1.00 4.55 C ATOM 342 NH1 ARG A 22 6.047 2.688 -7.955 1.00 40.13 N ATOM 343 NH2 ARG A 22 3.758 2.762 -7.867 1.00 11.44 N ATOM 0 H ARG A 22 8.820 7.175 -2.762 1.00 62.35 H new ATOM 0 HA ARG A 22 6.390 5.869 -2.177 1.00 52.32 H new ATOM 0 HB2 ARG A 22 7.429 6.610 -4.432 1.00 31.00 H new ATOM 0 HB3 ARG A 22 8.330 5.108 -4.373 1.00 31.00 H new ATOM 0 HG2 ARG A 22 6.222 3.826 -4.261 1.00 60.45 H new ATOM 0 HG3 ARG A 22 5.301 5.317 -4.267 1.00 60.45 H new ATOM 0 HD2 ARG A 22 6.375 5.877 -6.502 1.00 73.11 H new ATOM 0 HD3 ARG A 22 7.085 4.274 -6.498 1.00 73.11 H new ATOM 0 HE ARG A 22 4.121 4.762 -6.423 1.00 3.14 H new ATOM 0 HH11 ARG A 22 6.956 3.065 -7.687 1.00 40.13 H new ATOM 0 HH12 ARG A 22 5.992 1.880 -8.576 1.00 40.13 H new ATOM 0 HH21 ARG A 22 2.898 3.196 -7.531 1.00 11.44 H new ATOM 0 HH22 ARG A 22 3.713 1.954 -8.488 1.00 11.44 H new ATOM 357 N LYS A 23 9.126 4.096 -1.790 1.00 41.34 N ATOM 358 CA LYS A 23 9.657 2.869 -1.200 1.00 45.31 C ATOM 359 C LYS A 23 9.288 2.791 0.276 1.00 32.55 C ATOM 360 O LYS A 23 9.017 1.715 0.809 1.00 44.21 O ATOM 361 CB LYS A 23 11.178 2.814 -1.362 1.00 60.24 C ATOM 362 CG LYS A 23 11.643 2.833 -2.808 1.00 51.30 C ATOM 363 CD LYS A 23 13.161 2.819 -2.901 1.00 70.43 C ATOM 364 CE LYS A 23 13.752 1.527 -2.356 1.00 75.13 C ATOM 365 NZ LYS A 23 13.367 0.348 -3.175 1.00 52.02 N ATOM 0 H LYS A 23 9.839 4.766 -2.078 1.00 41.34 H new ATOM 0 HA LYS A 23 9.218 2.017 -1.720 1.00 45.31 H new ATOM 0 HB2 LYS A 23 11.621 3.661 -0.837 1.00 60.24 H new ATOM 0 HB3 LYS A 23 11.552 1.910 -0.882 1.00 60.24 H new ATOM 0 HG2 LYS A 23 11.236 1.969 -3.334 1.00 51.30 H new ATOM 0 HG3 LYS A 23 11.254 3.722 -3.306 1.00 51.30 H new ATOM 0 HD2 LYS A 23 13.462 2.945 -3.941 1.00 70.43 H new ATOM 0 HD3 LYS A 23 13.566 3.666 -2.347 1.00 70.43 H new ATOM 0 HE2 LYS A 23 14.839 1.609 -2.328 1.00 75.13 H new ATOM 0 HE3 LYS A 23 13.417 1.380 -1.329 1.00 75.13 H new ATOM 0 HZ1 LYS A 23 13.933 -0.475 -2.886 1.00 52.02 H new ATOM 0 HZ2 LYS A 23 12.358 0.141 -3.033 1.00 52.02 H new ATOM 0 HZ3 LYS A 23 13.540 0.552 -4.180 1.00 52.02 H new ATOM 379 N LYS A 24 9.273 3.948 0.926 1.00 3.25 N ATOM 380 CA LYS A 24 8.914 4.039 2.334 1.00 74.03 C ATOM 381 C LYS A 24 7.448 3.661 2.525 1.00 31.30 C ATOM 382 O LYS A 24 7.100 2.917 3.442 1.00 52.42 O ATOM 383 CB LYS A 24 9.166 5.462 2.845 1.00 72.22 C ATOM 384 CG LYS A 24 9.020 5.611 4.351 1.00 21.24 C ATOM 385 CD LYS A 24 10.096 4.834 5.094 1.00 11.21 C ATOM 386 CE LYS A 24 11.492 5.348 4.774 1.00 62.32 C ATOM 387 NZ LYS A 24 12.538 4.606 5.525 1.00 20.15 N ATOM 0 H LYS A 24 9.507 4.843 0.496 1.00 3.25 H new ATOM 0 HA LYS A 24 9.531 3.345 2.905 1.00 74.03 H new ATOM 0 HB2 LYS A 24 10.171 5.769 2.555 1.00 72.22 H new ATOM 0 HB3 LYS A 24 8.471 6.142 2.353 1.00 72.22 H new ATOM 0 HG2 LYS A 24 9.079 6.665 4.621 1.00 21.24 H new ATOM 0 HG3 LYS A 24 8.036 5.258 4.659 1.00 21.24 H new ATOM 0 HD2 LYS A 24 9.920 4.906 6.167 1.00 11.21 H new ATOM 0 HD3 LYS A 24 10.029 3.779 4.830 1.00 11.21 H new ATOM 0 HE2 LYS A 24 11.677 5.255 3.704 1.00 62.32 H new ATOM 0 HE3 LYS A 24 11.553 6.409 5.017 1.00 62.32 H new ATOM 0 HZ1 LYS A 24 13.475 4.985 5.281 1.00 20.15 H new ATOM 0 HZ2 LYS A 24 12.376 4.716 6.546 1.00 20.15 H new ATOM 0 HZ3 LYS A 24 12.496 3.598 5.274 1.00 20.15 H new ATOM 401 N VAL A 25 6.598 4.171 1.639 1.00 0.42 N ATOM 402 CA VAL A 25 5.170 3.873 1.690 1.00 64.45 C ATOM 403 C VAL A 25 4.914 2.387 1.454 1.00 52.30 C ATOM 404 O VAL A 25 4.096 1.776 2.145 1.00 42.11 O ATOM 405 CB VAL A 25 4.374 4.706 0.658 1.00 54.44 C ATOM 406 CG1 VAL A 25 2.886 4.385 0.730 1.00 70.43 C ATOM 407 CG2 VAL A 25 4.606 6.192 0.880 1.00 20.32 C ATOM 0 H VAL A 25 6.872 4.792 0.878 1.00 0.42 H new ATOM 0 HA VAL A 25 4.825 4.142 2.688 1.00 64.45 H new ATOM 0 HB VAL A 25 4.732 4.442 -0.337 1.00 54.44 H new ATOM 0 HG11 VAL A 25 2.349 4.984 -0.005 1.00 70.43 H new ATOM 0 HG12 VAL A 25 2.731 3.327 0.519 1.00 70.43 H new ATOM 0 HG13 VAL A 25 2.512 4.615 1.728 1.00 70.43 H new ATOM 0 HG21 VAL A 25 4.038 6.763 0.145 1.00 20.32 H new ATOM 0 HG22 VAL A 25 4.279 6.465 1.883 1.00 20.32 H new ATOM 0 HG23 VAL A 25 5.667 6.415 0.771 1.00 20.32 H new ATOM 417 N ARG A 26 5.628 1.802 0.491 1.00 61.24 N ATOM 418 CA ARG A 26 5.475 0.382 0.188 1.00 22.41 C ATOM 419 C ARG A 26 5.824 -0.480 1.392 1.00 43.34 C ATOM 420 O ARG A 26 5.155 -1.478 1.646 1.00 44.15 O ATOM 421 CB ARG A 26 6.311 -0.037 -1.025 1.00 43.05 C ATOM 422 CG ARG A 26 5.562 0.101 -2.340 1.00 43.32 C ATOM 423 CD ARG A 26 6.273 -0.622 -3.474 1.00 33.15 C ATOM 424 NE ARG A 26 5.455 -0.665 -4.691 1.00 74.51 N ATOM 425 CZ ARG A 26 5.706 -1.458 -5.736 1.00 13.13 C ATOM 426 NH1 ARG A 26 6.766 -2.260 -5.729 1.00 2.05 N ATOM 427 NH2 ARG A 26 4.892 -1.449 -6.787 1.00 61.13 N ATOM 0 H ARG A 26 6.313 2.287 -0.088 1.00 61.24 H new ATOM 0 HA ARG A 26 4.425 0.224 -0.059 1.00 22.41 H new ATOM 0 HB2 ARG A 26 7.215 0.570 -1.063 1.00 43.05 H new ATOM 0 HB3 ARG A 26 6.628 -1.073 -0.901 1.00 43.05 H new ATOM 0 HG2 ARG A 26 4.555 -0.300 -2.228 1.00 43.32 H new ATOM 0 HG3 ARG A 26 5.459 1.157 -2.590 1.00 43.32 H new ATOM 0 HD2 ARG A 26 7.217 -0.122 -3.688 1.00 33.15 H new ATOM 0 HD3 ARG A 26 6.514 -1.638 -3.162 1.00 33.15 H new ATOM 0 HE ARG A 26 4.643 -0.050 -4.742 1.00 74.51 H new ATOM 0 HH11 ARG A 26 7.392 -2.271 -4.923 1.00 2.05 H new ATOM 0 HH12 ARG A 26 6.954 -2.864 -6.529 1.00 2.05 H new ATOM 0 HH21 ARG A 26 4.076 -0.837 -6.795 1.00 61.13 H new ATOM 0 HH22 ARG A 26 5.083 -2.054 -7.585 1.00 61.13 H new ATOM 441 N LYS A 27 6.852 -0.089 2.141 1.00 13.31 N ATOM 442 CA LYS A 27 7.226 -0.821 3.347 1.00 32.31 C ATOM 443 C LYS A 27 6.074 -0.818 4.346 1.00 33.32 C ATOM 444 O LYS A 27 5.751 -1.845 4.943 1.00 2.14 O ATOM 445 CB LYS A 27 8.472 -0.219 4.007 1.00 34.10 C ATOM 446 CG LYS A 27 8.861 -0.932 5.298 1.00 32.31 C ATOM 447 CD LYS A 27 9.931 -0.181 6.073 1.00 3.55 C ATOM 448 CE LYS A 27 11.274 -0.200 5.364 1.00 52.13 C ATOM 449 NZ LYS A 27 12.311 0.532 6.139 1.00 20.31 N ATOM 0 H LYS A 27 7.435 0.722 1.937 1.00 13.31 H new ATOM 0 HA LYS A 27 7.453 -1.845 3.051 1.00 32.31 H new ATOM 0 HB2 LYS A 27 9.306 -0.265 3.307 1.00 34.10 H new ATOM 0 HB3 LYS A 27 8.292 0.835 4.220 1.00 34.10 H new ATOM 0 HG2 LYS A 27 7.977 -1.051 5.925 1.00 32.31 H new ATOM 0 HG3 LYS A 27 9.222 -1.933 5.063 1.00 32.31 H new ATOM 0 HD2 LYS A 27 9.614 0.852 6.219 1.00 3.55 H new ATOM 0 HD3 LYS A 27 10.039 -0.624 7.063 1.00 3.55 H new ATOM 0 HE2 LYS A 27 11.592 -1.232 5.213 1.00 52.13 H new ATOM 0 HE3 LYS A 27 11.171 0.250 4.376 1.00 52.13 H new ATOM 0 HZ1 LYS A 27 13.215 0.499 5.626 1.00 20.31 H new ATOM 0 HZ2 LYS A 27 12.018 1.522 6.262 1.00 20.31 H new ATOM 0 HZ3 LYS A 27 12.426 0.087 7.072 1.00 20.31 H new ATOM 463 N ASN A 28 5.449 0.342 4.515 1.00 12.10 N ATOM 464 CA ASN A 28 4.347 0.478 5.458 1.00 3.50 C ATOM 465 C ASN A 28 3.158 -0.372 5.032 1.00 22.42 C ATOM 466 O ASN A 28 2.553 -1.051 5.858 1.00 0.04 O ATOM 467 CB ASN A 28 3.926 1.942 5.620 1.00 13.31 C ATOM 468 CG ASN A 28 4.955 2.760 6.378 1.00 3.54 C ATOM 469 OD1 ASN A 28 5.731 2.222 7.171 1.00 42.13 O ATOM 470 ND2 ASN A 28 4.953 4.066 6.165 1.00 41.44 N ATOM 0 H ASN A 28 5.686 1.198 4.013 1.00 12.10 H new ATOM 0 HA ASN A 28 4.700 0.120 6.425 1.00 3.50 H new ATOM 0 HB2 ASN A 28 3.769 2.383 4.636 1.00 13.31 H new ATOM 0 HB3 ASN A 28 2.972 1.987 6.145 1.00 13.31 H new ATOM 0 HD21 ASN A 28 5.609 4.665 6.665 1.00 41.44 H new ATOM 0 HD22 ASN A 28 4.295 4.473 5.500 1.00 41.44 H new ATOM 477 N THR A 29 2.826 -0.349 3.748 1.00 40.33 N ATOM 478 CA THR A 29 1.730 -1.165 3.250 1.00 41.22 C ATOM 479 C THR A 29 2.061 -2.648 3.325 1.00 1.32 C ATOM 480 O THR A 29 1.202 -3.465 3.661 1.00 14.42 O ATOM 481 CB THR A 29 1.363 -0.827 1.803 1.00 61.23 C ATOM 482 OG1 THR A 29 2.547 -0.666 1.013 1.00 72.01 O ATOM 483 CG2 THR A 29 0.515 0.430 1.725 1.00 53.31 C ATOM 0 H THR A 29 3.294 0.218 3.041 1.00 40.33 H new ATOM 0 HA THR A 29 0.880 -0.941 3.894 1.00 41.22 H new ATOM 0 HB THR A 29 0.777 -1.657 1.408 1.00 61.23 H new ATOM 0 HG1 THR A 29 2.298 -0.515 0.077 1.00 72.01 H new ATOM 0 HG21 THR A 29 0.272 0.641 0.684 1.00 53.31 H new ATOM 0 HG22 THR A 29 -0.406 0.283 2.290 1.00 53.31 H new ATOM 0 HG23 THR A 29 1.069 1.269 2.146 1.00 53.31 H new ATOM 491 N ASP A 30 3.306 -2.989 3.000 1.00 51.31 N ATOM 492 CA ASP A 30 3.774 -4.363 3.089 1.00 62.32 C ATOM 493 C ASP A 30 3.616 -4.867 4.513 1.00 44.00 C ATOM 494 O ASP A 30 3.064 -5.941 4.748 1.00 12.32 O ATOM 495 CB ASP A 30 5.238 -4.459 2.644 1.00 32.23 C ATOM 496 CG ASP A 30 5.868 -5.796 2.972 1.00 23.03 C ATOM 497 OD1 ASP A 30 5.704 -6.753 2.189 1.00 62.42 O ATOM 498 OD2 ASP A 30 6.549 -5.896 4.010 1.00 0.10 O ATOM 0 H ASP A 30 4.009 -2.327 2.672 1.00 51.31 H new ATOM 0 HA ASP A 30 3.175 -4.986 2.425 1.00 62.32 H new ATOM 0 HB2 ASP A 30 5.297 -4.289 1.569 1.00 32.23 H new ATOM 0 HB3 ASP A 30 5.811 -3.666 3.124 1.00 32.23 H new ATOM 503 N ASN A 31 4.068 -4.059 5.462 1.00 34.23 N ATOM 504 CA ASN A 31 3.918 -4.381 6.870 1.00 63.24 C ATOM 505 C ASN A 31 2.449 -4.431 7.265 1.00 4.44 C ATOM 506 O ASN A 31 2.059 -5.253 8.086 1.00 41.54 O ATOM 507 CB ASN A 31 4.649 -3.364 7.751 1.00 32.14 C ATOM 508 CG ASN A 31 6.152 -3.567 7.765 1.00 0.32 C ATOM 509 OD1 ASN A 31 6.644 -4.685 7.617 1.00 51.13 O ATOM 510 ND2 ASN A 31 6.894 -2.487 7.956 1.00 3.13 N ATOM 0 H ASN A 31 4.542 -3.175 5.280 1.00 34.23 H new ATOM 0 HA ASN A 31 4.361 -5.365 7.025 1.00 63.24 H new ATOM 0 HB2 ASN A 31 4.427 -2.358 7.396 1.00 32.14 H new ATOM 0 HB3 ASN A 31 4.269 -3.434 8.770 1.00 32.14 H new ATOM 0 HD21 ASN A 31 7.911 -2.565 7.984 1.00 3.13 H new ATOM 0 HD22 ASN A 31 6.449 -1.577 8.075 1.00 3.13 H new ATOM 517 N TYR A 32 1.631 -3.565 6.667 1.00 10.23 N ATOM 518 CA TYR A 32 0.232 -3.468 7.054 1.00 3.34 C ATOM 519 C TYR A 32 -0.560 -4.668 6.557 1.00 3.43 C ATOM 520 O TYR A 32 -1.342 -5.260 7.301 1.00 50.54 O ATOM 521 CB TYR A 32 -0.402 -2.183 6.527 1.00 2.32 C ATOM 522 CG TYR A 32 -1.853 -2.047 6.925 1.00 42.31 C ATOM 523 CD1 TYR A 32 -2.208 -1.927 8.260 1.00 73.25 C ATOM 524 CD2 TYR A 32 -2.864 -2.063 5.975 1.00 3.41 C ATOM 525 CE1 TYR A 32 -3.529 -1.827 8.639 1.00 43.12 C ATOM 526 CE2 TYR A 32 -4.189 -1.958 6.347 1.00 32.13 C ATOM 527 CZ TYR A 32 -4.514 -1.841 7.680 1.00 53.52 C ATOM 528 OH TYR A 32 -5.831 -1.747 8.061 1.00 30.41 O ATOM 0 H TYR A 32 1.913 -2.929 5.921 1.00 10.23 H new ATOM 0 HA TYR A 32 0.202 -3.452 8.143 1.00 3.34 H new ATOM 0 HB2 TYR A 32 0.156 -1.326 6.903 1.00 2.32 H new ATOM 0 HB3 TYR A 32 -0.323 -2.162 5.440 1.00 2.32 H new ATOM 0 HD1 TYR A 32 -1.436 -1.912 9.015 1.00 73.25 H new ATOM 0 HD2 TYR A 32 -2.611 -2.159 4.930 1.00 3.41 H new ATOM 0 HE1 TYR A 32 -3.789 -1.738 9.683 1.00 43.12 H new ATOM 0 HE2 TYR A 32 -4.966 -1.968 5.597 1.00 32.13 H new ATOM 0 HH TYR A 32 -5.896 -1.225 8.888 1.00 30.41 H new ATOM 538 N ALA A 33 -0.358 -5.017 5.297 1.00 64.20 N ATOM 539 CA ALA A 33 -1.069 -6.127 4.692 1.00 14.40 C ATOM 540 C ALA A 33 -0.787 -7.417 5.451 1.00 62.33 C ATOM 541 O ALA A 33 -1.704 -8.147 5.816 1.00 44.53 O ATOM 542 CB ALA A 33 -0.684 -6.261 3.228 1.00 10.41 C ATOM 0 H ALA A 33 0.296 -4.544 4.673 1.00 64.20 H new ATOM 0 HA ALA A 33 -2.140 -5.931 4.747 1.00 14.40 H new ATOM 0 HB1 ALA A 33 -1.224 -7.098 2.785 1.00 10.41 H new ATOM 0 HB2 ALA A 33 -0.940 -5.343 2.699 1.00 10.41 H new ATOM 0 HB3 ALA A 33 0.388 -6.439 3.149 1.00 10.41 H new ATOM 548 N ARG A 34 0.484 -7.667 5.733 1.00 33.10 N ATOM 549 CA ARG A 34 0.883 -8.870 6.454 1.00 3.50 C ATOM 550 C ARG A 34 0.437 -8.795 7.906 1.00 21.44 C ATOM 551 O ARG A 34 0.310 -9.817 8.580 1.00 31.32 O ATOM 552 CB ARG A 34 2.394 -9.051 6.385 1.00 32.32 C ATOM 553 CG ARG A 34 2.922 -8.958 4.973 1.00 43.01 C ATOM 554 CD ARG A 34 4.421 -9.169 4.911 1.00 63.42 C ATOM 555 NE ARG A 34 4.945 -8.942 3.566 1.00 0.23 N ATOM 556 CZ ARG A 34 5.535 -9.876 2.823 1.00 62.33 C ATOM 557 NH1 ARG A 34 5.652 -11.117 3.277 1.00 53.11 N ATOM 558 NH2 ARG A 34 5.997 -9.560 1.619 1.00 30.32 N ATOM 0 H ARG A 34 1.257 -7.054 5.474 1.00 33.10 H new ATOM 0 HA ARG A 34 0.401 -9.727 5.983 1.00 3.50 H new ATOM 0 HB2 ARG A 34 2.876 -8.292 7.001 1.00 32.32 H new ATOM 0 HB3 ARG A 34 2.661 -10.020 6.806 1.00 32.32 H new ATOM 0 HG2 ARG A 34 2.425 -9.702 4.351 1.00 43.01 H new ATOM 0 HG3 ARG A 34 2.676 -7.981 4.558 1.00 43.01 H new ATOM 0 HD2 ARG A 34 4.913 -8.494 5.611 1.00 63.42 H new ATOM 0 HD3 ARG A 34 4.659 -10.185 5.227 1.00 63.42 H new ATOM 0 HE ARG A 34 4.853 -8.006 3.170 1.00 0.23 H new ATOM 0 HH11 ARG A 34 5.289 -11.359 4.199 1.00 53.11 H new ATOM 0 HH12 ARG A 34 6.105 -11.829 2.704 1.00 53.11 H new ATOM 0 HH21 ARG A 34 5.899 -8.607 1.269 1.00 30.32 H new ATOM 0 HH22 ARG A 34 6.450 -10.270 1.044 1.00 30.32 H new ATOM 572 N GLU A 35 0.198 -7.580 8.375 1.00 3.40 N ATOM 573 CA GLU A 35 -0.213 -7.359 9.749 1.00 11.14 C ATOM 574 C GLU A 35 -1.660 -7.800 9.953 1.00 70.05 C ATOM 575 O GLU A 35 -2.024 -8.291 11.021 1.00 75.15 O ATOM 576 CB GLU A 35 -0.055 -5.877 10.118 1.00 62.40 C ATOM 577 CG GLU A 35 -0.260 -5.566 11.591 1.00 3.41 C ATOM 578 CD GLU A 35 -0.020 -4.099 11.908 1.00 10.32 C ATOM 579 OE1 GLU A 35 1.143 -3.652 11.825 1.00 52.15 O ATOM 580 OE2 GLU A 35 -0.992 -3.392 12.251 1.00 45.15 O ATOM 0 H GLU A 35 0.283 -6.729 7.819 1.00 3.40 H new ATOM 0 HA GLU A 35 0.426 -7.955 10.401 1.00 11.14 H new ATOM 0 HB2 GLU A 35 0.942 -5.548 9.826 1.00 62.40 H new ATOM 0 HB3 GLU A 35 -0.767 -5.293 9.534 1.00 62.40 H new ATOM 0 HG2 GLU A 35 -1.276 -5.837 11.880 1.00 3.41 H new ATOM 0 HG3 GLU A 35 0.415 -6.180 12.187 1.00 3.41 H new ATOM 587 N ILE A 36 -2.480 -7.627 8.918 1.00 11.24 N ATOM 588 CA ILE A 36 -3.895 -7.979 9.005 1.00 32.04 C ATOM 589 C ILE A 36 -4.211 -9.287 8.277 1.00 61.51 C ATOM 590 O ILE A 36 -5.313 -9.820 8.404 1.00 41.21 O ATOM 591 CB ILE A 36 -4.804 -6.856 8.456 1.00 5.30 C ATOM 592 CG1 ILE A 36 -4.427 -6.508 7.015 1.00 53.32 C ATOM 593 CG2 ILE A 36 -4.718 -5.623 9.346 1.00 71.50 C ATOM 594 CD1 ILE A 36 -5.315 -5.448 6.396 1.00 14.25 C ATOM 0 H ILE A 36 -2.191 -7.248 8.016 1.00 11.24 H new ATOM 0 HA ILE A 36 -4.102 -8.113 10.067 1.00 32.04 H new ATOM 0 HB ILE A 36 -5.833 -7.215 8.459 1.00 5.30 H new ATOM 0 HG12 ILE A 36 -3.393 -6.163 6.992 1.00 53.32 H new ATOM 0 HG13 ILE A 36 -4.476 -7.411 6.407 1.00 53.32 H new ATOM 0 HG21 ILE A 36 -5.363 -4.840 8.947 1.00 71.50 H new ATOM 0 HG22 ILE A 36 -5.040 -5.880 10.355 1.00 71.50 H new ATOM 0 HG23 ILE A 36 -3.689 -5.265 9.374 1.00 71.50 H new ATOM 0 HD11 ILE A 36 -4.989 -5.252 5.374 1.00 14.25 H new ATOM 0 HD12 ILE A 36 -6.347 -5.798 6.387 1.00 14.25 H new ATOM 0 HD13 ILE A 36 -5.248 -4.530 6.981 1.00 14.25 H new ATOM 606 N GLY A 37 -3.256 -9.796 7.508 1.00 13.33 N ATOM 607 CA GLY A 37 -3.434 -11.093 6.874 1.00 54.32 C ATOM 608 C GLY A 37 -3.767 -11.002 5.397 1.00 45.22 C ATOM 609 O GLY A 37 -4.275 -11.959 4.812 1.00 44.22 O ATOM 0 H GLY A 37 -2.366 -9.339 7.311 1.00 13.33 H new ATOM 0 HA2 GLY A 37 -2.522 -11.678 6.998 1.00 54.32 H new ATOM 0 HA3 GLY A 37 -4.231 -11.633 7.386 1.00 54.32 H new ATOM 613 N GLU A 38 -3.467 -9.867 4.787 1.00 42.24 N ATOM 614 CA GLU A 38 -3.751 -9.657 3.374 1.00 43.43 C ATOM 615 C GLU A 38 -2.517 -9.941 2.524 1.00 70.13 C ATOM 616 O GLU A 38 -1.488 -9.289 2.680 1.00 1.03 O ATOM 617 CB GLU A 38 -4.212 -8.220 3.129 1.00 11.23 C ATOM 618 CG GLU A 38 -5.530 -7.874 3.797 1.00 62.23 C ATOM 619 CD GLU A 38 -6.671 -8.734 3.307 1.00 35.21 C ATOM 620 OE1 GLU A 38 -7.238 -8.428 2.235 1.00 22.13 O ATOM 621 OE2 GLU A 38 -7.012 -9.721 3.991 1.00 60.21 O ATOM 0 H GLU A 38 -3.025 -9.073 5.249 1.00 42.24 H new ATOM 0 HA GLU A 38 -4.546 -10.346 3.088 1.00 43.43 H new ATOM 0 HB2 GLU A 38 -3.443 -7.536 3.489 1.00 11.23 H new ATOM 0 HB3 GLU A 38 -4.306 -8.057 2.055 1.00 11.23 H new ATOM 0 HG2 GLU A 38 -5.428 -7.991 4.876 1.00 62.23 H new ATOM 0 HG3 GLU A 38 -5.764 -6.826 3.611 1.00 62.23 H new ATOM 628 N PRO A 39 -2.594 -10.934 1.628 1.00 45.24 N ATOM 629 CA PRO A 39 -1.529 -11.215 0.667 1.00 13.23 C ATOM 630 C PRO A 39 -1.585 -10.249 -0.512 1.00 14.42 C ATOM 631 O PRO A 39 -0.605 -10.058 -1.235 1.00 34.14 O ATOM 632 CB PRO A 39 -1.823 -12.652 0.199 1.00 14.33 C ATOM 633 CG PRO A 39 -3.016 -13.113 0.984 1.00 74.35 C ATOM 634 CD PRO A 39 -3.704 -11.878 1.488 1.00 73.34 C ATOM 0 HA PRO A 39 -0.536 -11.103 1.103 1.00 13.23 H new ATOM 0 HB2 PRO A 39 -2.028 -12.678 -0.871 1.00 14.33 H new ATOM 0 HB3 PRO A 39 -0.966 -13.302 0.376 1.00 14.33 H new ATOM 0 HG2 PRO A 39 -3.687 -13.702 0.358 1.00 74.35 H new ATOM 0 HG3 PRO A 39 -2.711 -13.752 1.813 1.00 74.35 H new ATOM 0 HD2 PRO A 39 -4.457 -11.518 0.787 1.00 73.34 H new ATOM 0 HD3 PRO A 39 -4.210 -12.054 2.437 1.00 73.34 H new ATOM 642 N VAL A 40 -2.746 -9.634 -0.684 1.00 41.54 N ATOM 643 CA VAL A 40 -2.981 -8.716 -1.782 1.00 54.43 C ATOM 644 C VAL A 40 -3.242 -7.312 -1.248 1.00 20.11 C ATOM 645 O VAL A 40 -4.087 -7.118 -0.374 1.00 11.32 O ATOM 646 CB VAL A 40 -4.186 -9.168 -2.639 1.00 60.22 C ATOM 647 CG1 VAL A 40 -4.391 -8.239 -3.827 1.00 35.02 C ATOM 648 CG2 VAL A 40 -4.003 -10.604 -3.109 1.00 63.32 C ATOM 0 H VAL A 40 -3.548 -9.759 -0.066 1.00 41.54 H new ATOM 0 HA VAL A 40 -2.089 -8.711 -2.408 1.00 54.43 H new ATOM 0 HB VAL A 40 -5.078 -9.120 -2.015 1.00 60.22 H new ATOM 0 HG11 VAL A 40 -5.245 -8.580 -4.413 1.00 35.02 H new ATOM 0 HG12 VAL A 40 -4.578 -7.226 -3.469 1.00 35.02 H new ATOM 0 HG13 VAL A 40 -3.498 -8.244 -4.451 1.00 35.02 H new ATOM 0 HG21 VAL A 40 -4.862 -10.902 -3.710 1.00 63.32 H new ATOM 0 HG22 VAL A 40 -3.096 -10.678 -3.710 1.00 63.32 H new ATOM 0 HG23 VAL A 40 -3.920 -11.262 -2.244 1.00 63.32 H new ATOM 658 N VAL A 41 -2.508 -6.342 -1.771 1.00 1.03 N ATOM 659 CA VAL A 41 -2.690 -4.954 -1.387 1.00 3.31 C ATOM 660 C VAL A 41 -3.676 -4.285 -2.336 1.00 14.52 C ATOM 661 O VAL A 41 -3.326 -3.929 -3.461 1.00 61.12 O ATOM 662 CB VAL A 41 -1.356 -4.169 -1.388 1.00 72.53 C ATOM 663 CG1 VAL A 41 -1.579 -2.732 -0.938 1.00 23.24 C ATOM 664 CG2 VAL A 41 -0.327 -4.850 -0.495 1.00 1.01 C ATOM 0 H VAL A 41 -1.777 -6.494 -2.466 1.00 1.03 H new ATOM 0 HA VAL A 41 -3.080 -4.943 -0.369 1.00 3.31 H new ATOM 0 HB VAL A 41 -0.971 -4.157 -2.408 1.00 72.53 H new ATOM 0 HG11 VAL A 41 -0.629 -2.197 -0.945 1.00 23.24 H new ATOM 0 HG12 VAL A 41 -2.277 -2.242 -1.617 1.00 23.24 H new ATOM 0 HG13 VAL A 41 -1.991 -2.727 0.071 1.00 23.24 H new ATOM 0 HG21 VAL A 41 0.602 -4.281 -0.511 1.00 1.01 H new ATOM 0 HG22 VAL A 41 -0.706 -4.897 0.526 1.00 1.01 H new ATOM 0 HG23 VAL A 41 -0.140 -5.860 -0.860 1.00 1.01 H new ATOM 674 N THR A 42 -4.912 -4.156 -1.886 1.00 21.13 N ATOM 675 CA THR A 42 -5.964 -3.549 -2.682 1.00 13.05 C ATOM 676 C THR A 42 -6.141 -2.082 -2.310 1.00 53.04 C ATOM 677 O THR A 42 -5.416 -1.564 -1.455 1.00 2.14 O ATOM 678 CB THR A 42 -7.293 -4.294 -2.464 1.00 45.51 C ATOM 679 OG1 THR A 42 -7.552 -4.418 -1.058 1.00 64.40 O ATOM 680 CG2 THR A 42 -7.252 -5.671 -3.109 1.00 60.03 C ATOM 0 H THR A 42 -5.214 -4.468 -0.963 1.00 21.13 H new ATOM 0 HA THR A 42 -5.677 -3.617 -3.731 1.00 13.05 H new ATOM 0 HB THR A 42 -8.094 -3.721 -2.931 1.00 45.51 H new ATOM 0 HG1 THR A 42 -8.399 -4.891 -0.922 1.00 64.40 H new ATOM 0 HG21 THR A 42 -8.202 -6.179 -2.942 1.00 60.03 H new ATOM 0 HG22 THR A 42 -7.080 -5.566 -4.180 1.00 60.03 H new ATOM 0 HG23 THR A 42 -6.445 -6.256 -2.667 1.00 60.03 H new ATOM 688 N ALA A 43 -7.093 -1.413 -2.958 1.00 23.45 N ATOM 689 CA ALA A 43 -7.440 -0.043 -2.603 1.00 25.21 C ATOM 690 C ALA A 43 -7.840 0.048 -1.136 1.00 42.51 C ATOM 691 O ALA A 43 -7.463 0.988 -0.439 1.00 73.10 O ATOM 692 CB ALA A 43 -8.574 0.466 -3.478 1.00 72.42 C ATOM 0 H ALA A 43 -7.636 -1.799 -3.730 1.00 23.45 H new ATOM 0 HA ALA A 43 -6.561 0.580 -2.767 1.00 25.21 H new ATOM 0 HB1 ALA A 43 -8.818 1.491 -3.197 1.00 72.42 H new ATOM 0 HB2 ALA A 43 -8.267 0.440 -4.524 1.00 72.42 H new ATOM 0 HB3 ALA A 43 -9.451 -0.167 -3.341 1.00 72.42 H new ATOM 698 N ASP A 44 -8.604 -0.941 -0.682 1.00 54.14 N ATOM 699 CA ASP A 44 -9.042 -1.021 0.710 1.00 21.11 C ATOM 700 C ASP A 44 -7.840 -1.030 1.654 1.00 53.41 C ATOM 701 O ASP A 44 -7.746 -0.211 2.571 1.00 3.40 O ATOM 702 CB ASP A 44 -9.875 -2.294 0.909 1.00 31.22 C ATOM 703 CG ASP A 44 -10.529 -2.378 2.274 1.00 75.12 C ATOM 704 OD1 ASP A 44 -9.808 -2.382 3.287 1.00 4.34 O ATOM 705 OD2 ASP A 44 -11.777 -2.471 2.334 1.00 1.24 O ATOM 0 H ASP A 44 -8.937 -1.708 -1.266 1.00 54.14 H new ATOM 0 HA ASP A 44 -9.650 -0.146 0.940 1.00 21.11 H new ATOM 0 HB2 ASP A 44 -10.647 -2.338 0.141 1.00 31.22 H new ATOM 0 HB3 ASP A 44 -9.234 -3.164 0.767 1.00 31.22 H new ATOM 710 N VAL A 45 -6.911 -1.944 1.394 1.00 54.25 N ATOM 711 CA VAL A 45 -5.721 -2.101 2.223 1.00 33.42 C ATOM 712 C VAL A 45 -4.859 -0.840 2.189 1.00 2.13 C ATOM 713 O VAL A 45 -4.416 -0.351 3.229 1.00 2.25 O ATOM 714 CB VAL A 45 -4.881 -3.313 1.764 1.00 20.21 C ATOM 715 CG1 VAL A 45 -3.657 -3.488 2.648 1.00 3.41 C ATOM 716 CG2 VAL A 45 -5.725 -4.579 1.768 1.00 3.32 C ATOM 0 H VAL A 45 -6.961 -2.593 0.608 1.00 54.25 H new ATOM 0 HA VAL A 45 -6.058 -2.272 3.246 1.00 33.42 H new ATOM 0 HB VAL A 45 -4.542 -3.125 0.745 1.00 20.21 H new ATOM 0 HG11 VAL A 45 -3.081 -4.348 2.306 1.00 3.41 H new ATOM 0 HG12 VAL A 45 -3.039 -2.592 2.595 1.00 3.41 H new ATOM 0 HG13 VAL A 45 -3.973 -3.650 3.679 1.00 3.41 H new ATOM 0 HG21 VAL A 45 -5.117 -5.423 1.442 1.00 3.32 H new ATOM 0 HG22 VAL A 45 -6.095 -4.766 2.776 1.00 3.32 H new ATOM 0 HG23 VAL A 45 -6.569 -4.456 1.089 1.00 3.32 H new ATOM 726 N PHE A 46 -4.647 -0.308 0.992 1.00 55.53 N ATOM 727 CA PHE A 46 -3.832 0.889 0.816 1.00 44.22 C ATOM 728 C PHE A 46 -4.486 2.087 1.509 1.00 44.25 C ATOM 729 O PHE A 46 -3.802 2.953 2.055 1.00 33.12 O ATOM 730 CB PHE A 46 -3.631 1.176 -0.678 1.00 30.11 C ATOM 731 CG PHE A 46 -2.661 2.290 -0.964 1.00 0.10 C ATOM 732 CD1 PHE A 46 -1.299 2.045 -0.994 1.00 44.41 C ATOM 733 CD2 PHE A 46 -3.110 3.579 -1.206 1.00 41.54 C ATOM 734 CE1 PHE A 46 -0.403 3.064 -1.254 1.00 72.00 C ATOM 735 CE2 PHE A 46 -2.218 4.602 -1.467 1.00 61.24 C ATOM 736 CZ PHE A 46 -0.862 4.343 -1.492 1.00 24.32 C ATOM 0 H PHE A 46 -5.029 -0.687 0.126 1.00 55.53 H new ATOM 0 HA PHE A 46 -2.857 0.719 1.272 1.00 44.22 H new ATOM 0 HB2 PHE A 46 -3.279 0.268 -1.167 1.00 30.11 H new ATOM 0 HB3 PHE A 46 -4.595 1.425 -1.122 1.00 30.11 H new ATOM 0 HD1 PHE A 46 -0.932 1.046 -0.812 1.00 44.41 H new ATOM 0 HD2 PHE A 46 -4.170 3.786 -1.190 1.00 41.54 H new ATOM 0 HE1 PHE A 46 0.657 2.859 -1.271 1.00 72.00 H new ATOM 0 HE2 PHE A 46 -2.581 5.602 -1.651 1.00 61.24 H new ATOM 0 HZ PHE A 46 -0.162 5.140 -1.697 1.00 24.32 H new ATOM 746 N ARG A 47 -5.814 2.119 1.496 1.00 11.01 N ATOM 747 CA ARG A 47 -6.558 3.213 2.103 1.00 74.44 C ATOM 748 C ARG A 47 -6.424 3.166 3.619 1.00 73.35 C ATOM 749 O ARG A 47 -6.121 4.177 4.255 1.00 34.35 O ATOM 750 CB ARG A 47 -8.031 3.148 1.697 1.00 5.23 C ATOM 751 CG ARG A 47 -8.746 4.483 1.798 1.00 31.30 C ATOM 752 CD ARG A 47 -10.179 4.385 1.298 1.00 32.54 C ATOM 753 NE ARG A 47 -10.706 5.692 0.918 1.00 3.14 N ATOM 754 CZ ARG A 47 -11.954 5.907 0.506 1.00 75.03 C ATOM 755 NH1 ARG A 47 -12.848 4.929 0.523 1.00 64.33 N ATOM 756 NH2 ARG A 47 -12.309 7.112 0.096 1.00 50.04 N ATOM 0 H ARG A 47 -6.397 1.398 1.071 1.00 11.01 H new ATOM 0 HA ARG A 47 -6.142 4.155 1.745 1.00 74.44 H new ATOM 0 HB2 ARG A 47 -8.102 2.784 0.672 1.00 5.23 H new ATOM 0 HB3 ARG A 47 -8.542 2.422 2.329 1.00 5.23 H new ATOM 0 HG2 ARG A 47 -8.743 4.821 2.834 1.00 31.30 H new ATOM 0 HG3 ARG A 47 -8.207 5.231 1.217 1.00 31.30 H new ATOM 0 HD2 ARG A 47 -10.221 3.712 0.441 1.00 32.54 H new ATOM 0 HD3 ARG A 47 -10.807 3.951 2.076 1.00 32.54 H new ATOM 0 HE ARG A 47 -10.077 6.493 0.972 1.00 3.14 H new ATOM 0 HH11 ARG A 47 -12.583 4.001 0.854 1.00 64.33 H new ATOM 0 HH12 ARG A 47 -13.801 5.104 0.205 1.00 64.33 H new ATOM 0 HH21 ARG A 47 -11.628 7.872 0.096 1.00 50.04 H new ATOM 0 HH22 ARG A 47 -13.264 7.282 -0.221 1.00 50.04 H new ATOM 770 N LYS A 48 -6.630 1.982 4.193 1.00 3.23 N ATOM 771 CA LYS A 48 -6.513 1.804 5.639 1.00 2.32 C ATOM 772 C LYS A 48 -5.081 2.046 6.105 1.00 43.34 C ATOM 773 O LYS A 48 -4.852 2.544 7.208 1.00 54.24 O ATOM 774 CB LYS A 48 -6.943 0.402 6.074 1.00 55.31 C ATOM 775 CG LYS A 48 -8.422 0.104 5.903 1.00 15.45 C ATOM 776 CD LYS A 48 -8.890 -0.891 6.957 1.00 3.43 C ATOM 777 CE LYS A 48 -10.318 -1.355 6.723 1.00 42.32 C ATOM 778 NZ LYS A 48 -10.387 -2.491 5.769 1.00 22.53 N ATOM 0 H LYS A 48 -6.878 1.135 3.681 1.00 3.23 H new ATOM 0 HA LYS A 48 -7.178 2.536 6.098 1.00 2.32 H new ATOM 0 HB2 LYS A 48 -6.372 -0.330 5.504 1.00 55.31 H new ATOM 0 HB3 LYS A 48 -6.679 0.266 7.123 1.00 55.31 H new ATOM 0 HG2 LYS A 48 -8.997 1.027 5.984 1.00 15.45 H new ATOM 0 HG3 LYS A 48 -8.605 -0.299 4.907 1.00 15.45 H new ATOM 0 HD2 LYS A 48 -8.226 -1.755 6.957 1.00 3.43 H new ATOM 0 HD3 LYS A 48 -8.817 -0.433 7.943 1.00 3.43 H new ATOM 0 HE2 LYS A 48 -10.762 -1.652 7.673 1.00 42.32 H new ATOM 0 HE3 LYS A 48 -10.911 -0.524 6.340 1.00 42.32 H new ATOM 0 HZ1 LYS A 48 -11.306 -2.969 5.865 1.00 22.53 H new ATOM 0 HZ2 LYS A 48 -10.281 -2.135 4.797 1.00 22.53 H new ATOM 0 HZ3 LYS A 48 -9.623 -3.165 5.976 1.00 22.53 H new ATOM 792 N ALA A 49 -4.119 1.688 5.259 1.00 35.52 N ATOM 793 CA ALA A 49 -2.704 1.854 5.578 1.00 11.23 C ATOM 794 C ALA A 49 -2.353 3.320 5.815 1.00 73.03 C ATOM 795 O ALA A 49 -1.422 3.630 6.555 1.00 14.41 O ATOM 796 CB ALA A 49 -1.842 1.278 4.465 1.00 44.23 C ATOM 0 H ALA A 49 -4.295 1.279 4.342 1.00 35.52 H new ATOM 0 HA ALA A 49 -2.504 1.310 6.501 1.00 11.23 H new ATOM 0 HB1 ALA A 49 -0.789 1.408 4.716 1.00 44.23 H new ATOM 0 HB2 ALA A 49 -2.059 0.216 4.350 1.00 44.23 H new ATOM 0 HB3 ALA A 49 -2.060 1.796 3.531 1.00 44.23 H new