USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 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 14 LYS NZ :NH3+ -162:sc= -0.0312 (180deg=-0.323) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -3.68! C(o=-7.2!,f=-13!) USER MOD Set 1.3: A 22 ASN : amide:sc= -3.51! C(o=-7.2!,f=-5.6!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.364 X(o=-0.36,f=-0.5) USER MOD Single : A 11 HIS : no HD1:sc= -2.85! K(o=-2.9!,f=-1.6) USER MOD Single : A 18 HIS : no HE2:sc= -1.9 K(o=-1.9,f=-3.4!) USER MOD Single : A 23 HIS : no HD1:sc= -1.52 K(o=-1.5,f=-0.97) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 64.822 15.355 6.667 1.00 0.00 N ATOM 2 CA GLY A 1 63.769 15.795 5.770 1.00 0.00 C ATOM 3 C GLY A 1 64.078 15.457 4.325 1.00 0.00 C ATOM 4 O GLY A 1 64.928 16.089 3.697 1.00 0.00 O ATOM 0 H1 GLY A 1 64.572 15.605 7.645 1.00 0.00 H new ATOM 0 H2 GLY A 1 64.934 14.324 6.591 1.00 0.00 H new ATOM 0 H3 GLY A 1 65.715 15.820 6.408 1.00 0.00 H new ATOM 0 HA2 GLY A 1 62.828 15.327 6.059 1.00 0.00 H new ATOM 0 HA3 GLY A 1 63.634 16.872 5.870 1.00 0.00 H new ATOM 10 N TRP A 2 63.385 14.453 3.795 1.00 0.00 N ATOM 11 CA TRP A 2 63.597 14.037 2.412 1.00 0.00 C ATOM 12 C TRP A 2 63.521 15.237 1.473 1.00 0.00 C ATOM 13 O TRP A 2 62.741 16.162 1.693 1.00 0.00 O ATOM 14 CB TRP A 2 62.539 13.008 2.010 1.00 0.00 C ATOM 15 CG TRP A 2 62.711 11.767 2.826 1.00 0.00 C ATOM 16 CD1 TRP A 2 63.738 10.893 2.704 1.00 0.00 C ATOM 17 CD2 TRP A 2 61.853 11.249 3.883 1.00 0.00 C ATOM 18 NE1 TRP A 2 63.567 9.867 3.618 1.00 0.00 N ATOM 19 CE2 TRP A 2 62.421 10.037 4.370 1.00 0.00 C ATOM 20 CE3 TRP A 2 60.644 11.706 4.467 1.00 0.00 C ATOM 21 CZ2 TRP A 2 61.812 9.302 5.402 1.00 0.00 C ATOM 22 CZ3 TRP A 2 60.027 10.968 5.505 1.00 0.00 C ATOM 23 CH2 TRP A 2 60.610 9.769 5.971 1.00 0.00 C ATOM 0 H TRP A 2 62.678 13.916 4.297 1.00 0.00 H new ATOM 0 HA TRP A 2 64.589 13.591 2.335 1.00 0.00 H new ATOM 0 HB2 TRP A 2 61.541 13.419 2.161 1.00 0.00 H new ATOM 0 HB3 TRP A 2 62.630 12.773 0.949 1.00 0.00 H new ATOM 0 HD1 TRP A 2 64.558 10.982 2.007 1.00 0.00 H new ATOM 0 HE1 TRP A 2 64.209 9.081 3.723 1.00 0.00 H new ATOM 0 HE3 TRP A 2 60.192 12.622 4.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 62.262 8.386 5.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 59.106 11.323 5.943 1.00 0.00 H new ATOM 0 HH2 TRP A 2 60.135 9.210 6.763 1.00 0.00 H new ATOM 34 N GLY A 3 64.338 15.212 0.424 1.00 0.00 N ATOM 35 CA GLY A 3 64.354 16.296 -0.541 1.00 0.00 C ATOM 36 C GLY A 3 63.133 16.268 -1.440 1.00 0.00 C ATOM 37 O GLY A 3 62.985 17.103 -2.331 1.00 0.00 O ATOM 0 H GLY A 3 64.993 14.456 0.225 1.00 0.00 H new ATOM 0 HA2 GLY A 3 64.396 17.250 -0.015 1.00 0.00 H new ATOM 0 HA3 GLY A 3 65.255 16.227 -1.150 1.00 0.00 H new ATOM 41 N SER A 4 62.255 15.299 -1.200 1.00 0.00 N ATOM 42 CA SER A 4 61.039 15.164 -1.997 1.00 0.00 C ATOM 43 C SER A 4 60.300 16.497 -2.082 1.00 0.00 C ATOM 44 O SER A 4 60.079 17.161 -1.070 1.00 0.00 O ATOM 45 CB SER A 4 60.126 14.106 -1.376 1.00 0.00 C ATOM 46 OG SER A 4 60.718 12.823 -1.536 1.00 0.00 O ATOM 0 H SER A 4 62.361 14.600 -0.465 1.00 0.00 H new ATOM 0 HA SER A 4 61.318 14.856 -3.005 1.00 0.00 H new ATOM 0 HB2 SER A 4 59.971 14.318 -0.318 1.00 0.00 H new ATOM 0 HB3 SER A 4 59.146 14.129 -1.853 1.00 0.00 H new ATOM 0 HG SER A 4 60.136 12.142 -1.138 1.00 0.00 H new ATOM 52 N ILE A 5 59.919 16.879 -3.298 1.00 0.00 N ATOM 53 CA ILE A 5 59.202 18.134 -3.506 1.00 0.00 C ATOM 54 C ILE A 5 57.748 17.997 -3.061 1.00 0.00 C ATOM 55 O ILE A 5 56.834 17.997 -3.885 1.00 0.00 O ATOM 56 CB ILE A 5 59.232 18.543 -4.995 1.00 0.00 C ATOM 57 CG1 ILE A 5 60.663 18.391 -5.527 1.00 0.00 C ATOM 58 CG2 ILE A 5 58.776 20.000 -5.144 1.00 0.00 C ATOM 59 CD1 ILE A 5 60.741 18.881 -6.980 1.00 0.00 C ATOM 0 H ILE A 5 60.093 16.343 -4.148 1.00 0.00 H new ATOM 0 HA ILE A 5 59.698 18.901 -2.911 1.00 0.00 H new ATOM 0 HB ILE A 5 58.558 17.902 -5.564 1.00 0.00 H new ATOM 0 HG12 ILE A 5 61.353 18.962 -4.905 1.00 0.00 H new ATOM 0 HG13 ILE A 5 60.971 17.347 -5.470 1.00 0.00 H new ATOM 0 HG21 ILE A 5 58.799 20.283 -6.196 1.00 0.00 H new ATOM 0 HG22 ILE A 5 57.760 20.104 -4.763 1.00 0.00 H new ATOM 0 HG23 ILE A 5 59.444 20.650 -4.579 1.00 0.00 H new ATOM 0 HD11 ILE A 5 61.761 18.769 -7.348 1.00 0.00 H new ATOM 0 HD12 ILE A 5 60.065 18.292 -7.600 1.00 0.00 H new ATOM 0 HD13 ILE A 5 60.452 19.931 -7.026 1.00 0.00 H new ATOM 71 N PHE A 6 57.545 17.881 -1.752 1.00 0.00 N ATOM 72 CA PHE A 6 56.200 17.744 -1.204 1.00 0.00 C ATOM 73 C PHE A 6 55.468 16.576 -1.857 1.00 0.00 C ATOM 74 O PHE A 6 54.241 16.489 -1.795 1.00 0.00 O ATOM 75 CB PHE A 6 55.408 19.036 -1.423 1.00 0.00 C ATOM 76 CG PHE A 6 56.035 20.151 -0.619 1.00 0.00 C ATOM 77 CD1 PHE A 6 55.669 20.336 0.732 1.00 0.00 C ATOM 78 CD2 PHE A 6 56.984 21.007 -1.217 1.00 0.00 C ATOM 79 CE1 PHE A 6 56.254 21.377 1.486 1.00 0.00 C ATOM 80 CE2 PHE A 6 57.569 22.049 -0.464 1.00 0.00 C ATOM 81 CZ PHE A 6 57.204 22.234 0.888 1.00 0.00 C ATOM 0 H PHE A 6 58.290 17.879 -1.055 1.00 0.00 H new ATOM 0 HA PHE A 6 56.285 17.550 -0.135 1.00 0.00 H new ATOM 0 HB2 PHE A 6 55.400 19.296 -2.482 1.00 0.00 H new ATOM 0 HB3 PHE A 6 54.370 18.895 -1.122 1.00 0.00 H new ATOM 0 HD1 PHE A 6 54.942 19.681 1.189 1.00 0.00 H new ATOM 0 HD2 PHE A 6 57.263 20.865 -2.251 1.00 0.00 H new ATOM 0 HE1 PHE A 6 55.975 21.518 2.520 1.00 0.00 H new ATOM 0 HE2 PHE A 6 58.295 22.704 -0.922 1.00 0.00 H new ATOM 0 HZ PHE A 6 57.651 23.030 1.464 1.00 0.00 H new ATOM 91 N LYS A 7 56.225 15.679 -2.479 1.00 0.00 N ATOM 92 CA LYS A 7 55.632 14.518 -3.136 1.00 0.00 C ATOM 93 C LYS A 7 55.140 13.515 -2.098 1.00 0.00 C ATOM 94 O LYS A 7 53.982 13.101 -2.121 1.00 0.00 O ATOM 95 CB LYS A 7 56.660 13.846 -4.051 1.00 0.00 C ATOM 96 CG LYS A 7 57.145 14.846 -5.108 1.00 0.00 C ATOM 97 CD LYS A 7 58.406 14.308 -5.795 1.00 0.00 C ATOM 98 CE LYS A 7 58.110 12.955 -6.456 1.00 0.00 C ATOM 99 NZ LYS A 7 59.175 12.651 -7.453 1.00 0.00 N ATOM 0 H LYS A 7 57.242 15.731 -2.543 1.00 0.00 H new ATOM 0 HA LYS A 7 54.786 14.856 -3.734 1.00 0.00 H new ATOM 0 HB2 LYS A 7 57.504 13.486 -3.463 1.00 0.00 H new ATOM 0 HB3 LYS A 7 56.216 12.977 -4.536 1.00 0.00 H new ATOM 0 HG2 LYS A 7 56.362 15.016 -5.847 1.00 0.00 H new ATOM 0 HG3 LYS A 7 57.357 15.808 -4.641 1.00 0.00 H new ATOM 0 HD2 LYS A 7 58.753 15.019 -6.544 1.00 0.00 H new ATOM 0 HD3 LYS A 7 59.208 14.197 -5.065 1.00 0.00 H new ATOM 0 HE2 LYS A 7 58.068 12.170 -5.701 1.00 0.00 H new ATOM 0 HE3 LYS A 7 57.136 12.981 -6.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 58.978 11.734 -7.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 59.194 13.396 -8.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 60.097 12.610 -6.974 1.00 0.00 H new ATOM 113 N HIS A 8 56.030 13.129 -1.187 1.00 0.00 N ATOM 114 CA HIS A 8 55.678 12.175 -0.140 1.00 0.00 C ATOM 115 C HIS A 8 54.844 12.852 0.943 1.00 0.00 C ATOM 116 O HIS A 8 55.279 12.978 2.088 1.00 0.00 O ATOM 117 CB HIS A 8 56.947 11.590 0.484 1.00 0.00 C ATOM 118 CG HIS A 8 56.569 10.574 1.526 1.00 0.00 C ATOM 119 ND1 HIS A 8 55.547 9.658 1.328 1.00 0.00 N ATOM 120 CD2 HIS A 8 57.064 10.317 2.781 1.00 0.00 C ATOM 121 CE1 HIS A 8 55.461 8.901 2.436 1.00 0.00 C ATOM 122 NE2 HIS A 8 56.363 9.261 3.353 1.00 0.00 N ATOM 0 H HIS A 8 56.994 13.460 -1.153 1.00 0.00 H new ATOM 0 HA HIS A 8 55.091 11.374 -0.589 1.00 0.00 H new ATOM 0 HB2 HIS A 8 57.563 11.126 -0.286 1.00 0.00 H new ATOM 0 HB3 HIS A 8 57.543 12.384 0.934 1.00 0.00 H new ATOM 0 HD2 HIS A 8 57.874 10.853 3.252 1.00 0.00 H new ATOM 0 HE1 HIS A 8 54.749 8.100 2.568 1.00 0.00 H new ATOM 0 HE2 HIS A 8 56.507 8.850 4.275 1.00 0.00 H new ATOM 130 N GLY A 9 53.644 13.286 0.573 1.00 0.00 N ATOM 131 CA GLY A 9 52.761 13.946 1.515 1.00 0.00 C ATOM 132 C GLY A 9 51.384 14.180 0.927 1.00 0.00 C ATOM 133 O GLY A 9 50.370 13.966 1.589 1.00 0.00 O ATOM 0 H GLY A 9 53.266 13.191 -0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 9 52.673 13.340 2.417 1.00 0.00 H new ATOM 0 HA3 GLY A 9 53.196 14.900 1.813 1.00 0.00 H new ATOM 137 N ARG A 10 51.352 14.622 -0.329 1.00 0.00 N ATOM 138 CA ARG A 10 50.087 14.887 -1.018 1.00 0.00 C ATOM 139 C ARG A 10 49.606 13.637 -1.739 1.00 0.00 C ATOM 140 O ARG A 10 48.534 13.628 -2.345 1.00 0.00 O ATOM 141 CB ARG A 10 50.271 16.024 -2.026 1.00 0.00 C ATOM 142 CG ARG A 10 50.681 17.301 -1.287 1.00 0.00 C ATOM 143 CD ARG A 10 51.143 18.354 -2.297 1.00 0.00 C ATOM 144 NE ARG A 10 50.217 18.364 -3.464 1.00 0.00 N ATOM 145 CZ ARG A 10 50.491 19.100 -4.508 1.00 0.00 C ATOM 146 NH1 ARG A 10 51.726 19.439 -4.760 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.531 19.494 -5.297 1.00 0.00 N ATOM 0 H ARG A 10 52.184 14.804 -0.890 1.00 0.00 H new ATOM 0 HA ARG A 10 49.341 15.177 -0.278 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.032 15.755 -2.759 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.344 16.191 -2.575 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.841 17.683 -0.707 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.483 17.083 -0.581 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.165 19.338 -1.828 1.00 0.00 H new ATOM 0 HD3 ARG A 10 52.159 18.136 -2.627 1.00 0.00 H new ATOM 0 HE ARG A 10 49.370 17.797 -3.448 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.476 19.129 -4.142 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.941 20.014 -5.575 1.00 0.00 H new ATOM 0 HH21 ARG A 10 48.566 19.228 -5.099 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.744 20.069 -6.112 1.00 0.00 H new ATOM 161 N HIS A 11 50.402 12.578 -1.657 1.00 0.00 N ATOM 162 CA HIS A 11 50.045 11.318 -2.294 1.00 0.00 C ATOM 163 C HIS A 11 50.875 10.193 -1.750 1.00 0.00 C ATOM 164 O HIS A 11 52.048 10.370 -1.426 1.00 0.00 O ATOM 165 CB HIS A 11 50.193 11.410 -3.814 1.00 0.00 C ATOM 166 CG HIS A 11 51.639 11.614 -4.173 1.00 0.00 C ATOM 167 ND1 HIS A 11 52.087 12.757 -4.817 1.00 0.00 N ATOM 168 CD2 HIS A 11 52.751 10.828 -3.987 1.00 0.00 C ATOM 169 CE1 HIS A 11 53.414 12.628 -4.995 1.00 0.00 C ATOM 170 NE2 HIS A 11 53.870 11.472 -4.508 1.00 0.00 N ATOM 0 H HIS A 11 51.292 12.566 -1.159 1.00 0.00 H new ATOM 0 HA HIS A 11 48.999 11.113 -2.068 1.00 0.00 H new ATOM 0 HB2 HIS A 11 49.818 10.499 -4.281 1.00 0.00 H new ATOM 0 HB3 HIS A 11 49.593 12.235 -4.198 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.756 9.859 -3.510 1.00 0.00 H new ATOM 0 HE1 HIS A 11 54.035 13.370 -5.474 1.00 0.00 H new ATOM 0 HE2 HIS A 11 54.832 11.133 -4.516 1.00 0.00 H new ATOM 178 N ALA A 12 50.198 9.047 -1.636 1.00 0.00 N ATOM 179 CA ALA A 12 50.747 7.804 -1.101 1.00 0.00 C ATOM 180 C ALA A 12 50.967 7.935 0.375 1.00 0.00 C ATOM 181 O ALA A 12 50.643 7.041 1.152 1.00 0.00 O ATOM 182 CB ALA A 12 52.014 7.566 -1.655 1.00 0.00 C ATOM 0 H ALA A 12 49.223 8.959 -1.923 1.00 0.00 H new ATOM 0 HA ALA A 12 50.045 7.003 -1.334 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.419 6.637 -1.252 1.00 0.00 H new ATOM 0 HB2 ALA A 12 51.928 7.484 -2.739 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.681 8.391 -1.405 1.00 0.00 H new ATOM 188 N ALA A 13 51.289 9.182 0.777 1.00 0.00 N ATOM 189 CA ALA A 13 51.193 9.454 2.158 1.00 0.00 C ATOM 190 C ALA A 13 49.686 9.202 2.247 1.00 0.00 C ATOM 191 O ALA A 13 49.034 9.278 3.288 1.00 0.00 O ATOM 192 CB ALA A 13 51.557 10.896 2.488 1.00 0.00 C ATOM 0 H ALA A 13 51.596 9.950 0.180 1.00 0.00 H new ATOM 0 HA ALA A 13 51.840 8.891 2.831 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.468 11.057 3.562 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.582 11.093 2.175 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.881 11.571 1.963 1.00 0.00 H new ATOM 198 N LYS A 14 49.205 8.814 0.997 1.00 0.00 N ATOM 199 CA LYS A 14 47.820 8.433 0.735 1.00 0.00 C ATOM 200 C LYS A 14 47.702 6.973 0.321 1.00 0.00 C ATOM 201 O LYS A 14 48.655 6.227 0.388 1.00 0.00 O ATOM 202 CB LYS A 14 47.389 9.244 -0.468 1.00 0.00 C ATOM 203 CG LYS A 14 45.846 9.266 -0.667 1.00 0.00 C ATOM 204 CD LYS A 14 45.387 10.657 -1.131 1.00 0.00 C ATOM 205 CE LYS A 14 43.876 10.644 -1.367 1.00 0.00 C ATOM 206 NZ LYS A 14 43.568 9.806 -2.560 1.00 0.00 N ATOM 0 H LYS A 14 49.798 8.770 0.168 1.00 0.00 H new ATOM 0 HA LYS A 14 47.226 8.598 1.634 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.750 10.267 -0.358 1.00 0.00 H new ATOM 0 HB3 LYS A 14 47.859 8.835 -1.362 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.557 8.516 -1.403 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.348 9.004 0.267 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.642 11.405 -0.380 1.00 0.00 H new ATOM 0 HD3 LYS A 14 45.906 10.936 -2.048 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.363 10.249 -0.490 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.512 11.660 -1.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.613 10.031 -2.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.262 10.001 -3.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.613 8.800 -2.299 1.00 0.00 H new ATOM 220 N HIS A 15 46.502 6.613 -0.157 1.00 0.00 N ATOM 221 CA HIS A 15 46.204 5.263 -0.650 1.00 0.00 C ATOM 222 C HIS A 15 46.955 4.199 0.131 1.00 0.00 C ATOM 223 O HIS A 15 47.113 3.075 -0.335 1.00 0.00 O ATOM 224 CB HIS A 15 46.578 5.167 -2.133 1.00 0.00 C ATOM 225 CG HIS A 15 46.152 3.832 -2.682 1.00 0.00 C ATOM 226 ND1 HIS A 15 44.840 3.563 -3.035 1.00 0.00 N ATOM 227 CD2 HIS A 15 46.856 2.682 -2.946 1.00 0.00 C ATOM 228 CE1 HIS A 15 44.794 2.297 -3.490 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.995 1.715 -3.457 1.00 0.00 N ATOM 0 H HIS A 15 45.709 7.253 -0.212 1.00 0.00 H new ATOM 0 HA HIS A 15 45.137 5.086 -0.517 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.097 5.970 -2.691 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.654 5.294 -2.255 1.00 0.00 H new ATOM 0 HD2 HIS A 15 47.915 2.549 -2.782 1.00 0.00 H new ATOM 0 HE1 HIS A 15 43.895 1.811 -3.839 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.231 0.765 -3.745 1.00 0.00 H new ATOM 237 N ILE A 16 47.403 4.573 1.318 1.00 0.00 N ATOM 238 CA ILE A 16 48.134 3.683 2.175 1.00 0.00 C ATOM 239 C ILE A 16 48.614 4.428 3.362 1.00 0.00 C ATOM 240 O ILE A 16 48.405 4.038 4.511 1.00 0.00 O ATOM 241 CB ILE A 16 49.303 2.947 1.442 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.265 2.298 2.480 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.102 3.931 0.537 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.973 1.073 1.877 1.00 0.00 C ATOM 0 H ILE A 16 47.265 5.506 1.706 1.00 0.00 H new ATOM 0 HA ILE A 16 47.454 2.894 2.495 1.00 0.00 H new ATOM 0 HB ILE A 16 48.868 2.170 0.814 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.006 3.029 2.803 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.704 2.000 3.366 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.909 3.394 0.039 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.436 4.360 -0.211 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.521 4.729 1.149 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.640 0.636 2.620 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.230 0.334 1.577 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.552 1.380 1.006 1.00 0.00 H new ATOM 256 N GLY A 17 49.155 5.540 3.068 1.00 0.00 N ATOM 257 CA GLY A 17 49.571 6.435 4.099 1.00 0.00 C ATOM 258 C GLY A 17 48.303 7.023 4.658 1.00 0.00 C ATOM 259 O GLY A 17 48.288 7.610 5.739 1.00 0.00 O ATOM 0 H GLY A 17 49.327 5.867 2.117 1.00 0.00 H new ATOM 0 HA2 GLY A 17 50.134 5.910 4.871 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.223 7.213 3.703 1.00 0.00 H new ATOM 263 N HIS A 18 47.201 6.816 3.898 1.00 0.00 N ATOM 264 CA HIS A 18 45.886 7.289 4.326 1.00 0.00 C ATOM 265 C HIS A 18 45.185 6.192 5.134 1.00 0.00 C ATOM 266 O HIS A 18 44.595 6.477 6.177 1.00 0.00 O ATOM 267 CB HIS A 18 45.021 7.679 3.094 1.00 0.00 C ATOM 268 CG HIS A 18 45.014 9.179 2.899 1.00 0.00 C ATOM 269 ND1 HIS A 18 46.076 9.981 3.287 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.080 10.030 2.361 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.758 11.252 2.980 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.552 11.338 2.413 1.00 0.00 N ATOM 0 H HIS A 18 47.207 6.331 3.001 1.00 0.00 H new ATOM 0 HA HIS A 18 46.014 8.173 4.951 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.412 7.193 2.200 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.001 7.320 3.231 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.941 9.665 3.725 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.124 9.730 1.958 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.400 12.100 3.169 1.00 0.00 H new ATOM 280 N ALA A 19 45.243 4.940 4.655 1.00 0.00 N ATOM 281 CA ALA A 19 44.577 3.849 5.378 1.00 0.00 C ATOM 282 C ALA A 19 44.903 2.484 4.785 1.00 0.00 C ATOM 283 O ALA A 19 44.007 1.658 4.619 1.00 0.00 O ATOM 284 CB ALA A 19 43.068 4.045 5.323 1.00 0.00 C ATOM 0 H ALA A 19 45.727 4.664 3.800 1.00 0.00 H new ATOM 0 HA ALA A 19 44.939 3.876 6.406 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.576 3.234 5.860 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.808 4.997 5.785 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.739 4.044 4.284 1.00 0.00 H new ATOM 290 N ALA A 20 46.158 2.251 4.449 1.00 0.00 N ATOM 291 CA ALA A 20 46.543 0.975 3.860 1.00 0.00 C ATOM 292 C ALA A 20 45.949 0.836 2.453 1.00 0.00 C ATOM 293 O ALA A 20 46.435 0.041 1.649 1.00 0.00 O ATOM 294 CB ALA A 20 46.086 -0.180 4.756 1.00 0.00 C ATOM 0 H ALA A 20 46.922 2.916 4.570 1.00 0.00 H new ATOM 0 HA ALA A 20 47.629 0.940 3.778 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.379 -1.128 4.305 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.551 -0.085 5.737 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.002 -0.150 4.864 1.00 0.00 H new ATOM 300 N VAL A 21 44.893 1.612 2.153 1.00 0.00 N ATOM 301 CA VAL A 21 44.254 1.551 0.835 1.00 0.00 C ATOM 302 C VAL A 21 43.656 2.906 0.453 1.00 0.00 C ATOM 303 O VAL A 21 43.600 3.245 -0.726 1.00 0.00 O ATOM 304 CB VAL A 21 43.121 0.505 0.816 1.00 0.00 C ATOM 305 CG1 VAL A 21 42.571 0.373 -0.609 1.00 0.00 C ATOM 306 CG2 VAL A 21 43.661 -0.852 1.282 1.00 0.00 C ATOM 0 H VAL A 21 44.471 2.279 2.799 1.00 0.00 H new ATOM 0 HA VAL A 21 45.028 1.271 0.120 1.00 0.00 H new ATOM 0 HB VAL A 21 42.324 0.826 1.487 1.00 0.00 H new ATOM 0 HG11 VAL A 21 41.770 -0.366 -0.623 1.00 0.00 H new ATOM 0 HG12 VAL A 21 42.182 1.336 -0.939 1.00 0.00 H new ATOM 0 HG13 VAL A 21 43.370 0.055 -1.279 1.00 0.00 H new ATOM 0 HG21 VAL A 21 42.857 -1.588 1.267 1.00 0.00 H new ATOM 0 HG22 VAL A 21 44.460 -1.174 0.615 1.00 0.00 H new ATOM 0 HG23 VAL A 21 44.050 -0.760 2.296 1.00 0.00 H new ATOM 316 N ASN A 22 43.212 3.667 1.460 1.00 0.00 N ATOM 317 CA ASN A 22 42.604 4.992 1.246 1.00 0.00 C ATOM 318 C ASN A 22 41.725 5.346 2.451 1.00 0.00 C ATOM 319 O ASN A 22 41.818 6.444 2.999 1.00 0.00 O ATOM 320 CB ASN A 22 41.743 5.023 -0.052 1.00 0.00 C ATOM 321 CG ASN A 22 42.558 5.573 -1.233 1.00 0.00 C ATOM 322 OD1 ASN A 22 43.307 6.518 -1.081 1.00 0.00 O ATOM 323 ND2 ASN A 22 42.437 5.018 -2.408 1.00 0.00 N ATOM 0 H ASN A 22 43.262 3.388 2.440 1.00 0.00 H new ATOM 0 HA ASN A 22 43.406 5.721 1.136 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.390 4.018 -0.284 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.860 5.642 0.106 1.00 0.00 H new ATOM 0 HD21 ASN A 22 42.971 5.377 -3.199 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.808 4.225 -2.535 1.00 0.00 H new ATOM 330 N HIS A 23 40.870 4.410 2.850 1.00 0.00 N ATOM 331 CA HIS A 23 39.978 4.636 3.983 1.00 0.00 C ATOM 332 C HIS A 23 39.290 3.338 4.395 1.00 0.00 C ATOM 333 O HIS A 23 38.443 3.330 5.288 1.00 0.00 O ATOM 334 CB HIS A 23 38.922 5.681 3.616 1.00 0.00 C ATOM 335 CG HIS A 23 38.064 5.969 4.818 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.462 6.843 5.817 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.827 5.507 5.194 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.481 6.879 6.738 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.461 6.083 6.407 1.00 0.00 N ATOM 0 H HIS A 23 40.775 3.495 2.410 1.00 0.00 H new ATOM 0 HA HIS A 23 40.573 4.999 4.821 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.404 6.596 3.272 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.305 5.318 2.794 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.229 4.804 4.634 1.00 0.00 H new ATOM 0 HE1 HIS A 23 37.515 7.479 7.636 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.599 5.930 6.931 1.00 0.00 H new ATOM 347 N TYR A 24 39.658 2.241 3.737 1.00 0.00 N ATOM 348 CA TYR A 24 39.068 0.941 4.044 1.00 0.00 C ATOM 349 C TYR A 24 39.661 0.373 5.331 1.00 0.00 C ATOM 350 O TYR A 24 39.939 -0.824 5.421 1.00 0.00 O ATOM 351 CB TYR A 24 39.323 -0.032 2.891 1.00 0.00 C ATOM 352 CG TYR A 24 38.568 0.429 1.666 1.00 0.00 C ATOM 353 CD1 TYR A 24 37.274 -0.074 1.403 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.156 1.361 0.785 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.570 0.357 0.259 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.451 1.792 -0.361 1.00 0.00 C ATOM 357 CZ TYR A 24 37.157 1.290 -0.623 1.00 0.00 C ATOM 358 OH TYR A 24 36.482 1.682 -1.761 1.00 0.00 O ATOM 0 H TYR A 24 40.356 2.226 2.994 1.00 0.00 H new ATOM 0 HA TYR A 24 37.994 1.073 4.179 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.390 -0.085 2.675 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.004 -1.036 3.171 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.824 -0.788 2.077 1.00 0.00 H new ATOM 0 HD2 TYR A 24 40.145 1.745 0.987 1.00 0.00 H new ATOM 0 HE1 TYR A 24 35.581 -0.027 0.058 1.00 0.00 H new ATOM 0 HE2 TYR A 24 38.901 2.505 -1.036 1.00 0.00 H new ATOM 0 HH TYR A 24 37.026 2.329 -2.257 1.00 0.00 H new ATOM 368 N LEU A 25 39.851 1.237 6.324 1.00 0.00 N ATOM 369 CA LEU A 25 40.411 0.806 7.603 1.00 0.00 C ATOM 370 C LEU A 25 39.373 0.017 8.401 1.00 0.00 C ATOM 371 O LEU A 25 39.704 -0.648 9.381 1.00 0.00 O ATOM 372 CB LEU A 25 40.906 2.024 8.415 1.00 0.00 C ATOM 373 CG LEU A 25 39.966 3.226 8.231 1.00 0.00 C ATOM 374 CD1 LEU A 25 38.518 2.825 8.541 1.00 0.00 C ATOM 375 CD2 LEU A 25 40.398 4.344 9.184 1.00 0.00 C ATOM 0 H LEU A 25 39.628 2.231 6.270 1.00 0.00 H new ATOM 0 HA LEU A 25 41.263 0.155 7.405 1.00 0.00 H new ATOM 0 HB2 LEU A 25 40.965 1.762 9.471 1.00 0.00 H new ATOM 0 HB3 LEU A 25 41.913 2.293 8.097 1.00 0.00 H new ATOM 0 HG LEU A 25 40.021 3.569 7.198 1.00 0.00 H new ATOM 0 HD11 LEU A 25 37.865 3.687 8.406 1.00 0.00 H new ATOM 0 HD12 LEU A 25 38.209 2.027 7.866 1.00 0.00 H new ATOM 0 HD13 LEU A 25 38.450 2.476 9.571 1.00 0.00 H new ATOM 0 HD21 LEU A 25 39.737 5.202 9.061 1.00 0.00 H new ATOM 0 HD22 LEU A 25 40.342 3.987 10.212 1.00 0.00 H new ATOM 0 HD23 LEU A 25 41.422 4.640 8.957 1.00 0.00 H new TER 387 LEU A 25