USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 200 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0864 X(o=-0.086,f=0) USER MOD Single : A 8 SER OG : rot 75:sc= 1.28 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.947 0.895 -0.942 1.00 1.24 N ATOM 2 CA GLY A 1 2.606 0.343 -0.886 1.00 0.44 C ATOM 3 C GLY A 1 1.817 0.608 -2.152 1.00 51.05 C ATOM 4 O GLY A 1 1.830 1.720 -2.679 1.00 0.21 O ATOM 0 H1 GLY A 1 4.445 0.687 -0.053 1.00 1.24 H new ATOM 0 H2 GLY A 1 4.465 0.469 -1.737 1.00 1.24 H new ATOM 0 H3 GLY A 1 3.893 1.925 -1.076 1.00 1.24 H new ATOM 0 HA2 GLY A 1 2.666 -0.732 -0.717 1.00 0.44 H new ATOM 0 HA3 GLY A 1 2.076 0.770 -0.035 1.00 0.44 H new ATOM 8 N ALA A 2 1.129 -0.417 -2.644 1.00 71.22 N ATOM 9 CA ALA A 2 0.330 -0.290 -3.857 1.00 4.11 C ATOM 10 C ALA A 2 -0.800 0.716 -3.667 1.00 32.52 C ATOM 11 O ALA A 2 -1.267 1.328 -4.627 1.00 63.14 O ATOM 12 CB ALA A 2 -0.229 -1.645 -4.265 1.00 43.23 C ATOM 0 H ALA A 2 1.109 -1.345 -2.221 1.00 71.22 H new ATOM 0 HA ALA A 2 0.978 0.078 -4.653 1.00 4.11 H new ATOM 0 HB1 ALA A 2 -0.823 -1.535 -5.172 1.00 43.23 H new ATOM 0 HB2 ALA A 2 0.593 -2.337 -4.451 1.00 43.23 H new ATOM 0 HB3 ALA A 2 -0.857 -2.035 -3.464 1.00 43.23 H new ATOM 18 N TRP A 3 -1.236 0.880 -2.423 1.00 73.22 N ATOM 19 CA TRP A 3 -2.314 1.811 -2.108 1.00 44.10 C ATOM 20 C TRP A 3 -1.814 3.251 -2.139 1.00 14.42 C ATOM 21 O TRP A 3 -2.555 4.168 -2.495 1.00 2.52 O ATOM 22 CB TRP A 3 -2.905 1.493 -0.734 1.00 31.41 C ATOM 23 CG TRP A 3 -1.912 1.612 0.382 1.00 13.24 C ATOM 24 CD1 TRP A 3 -1.191 0.601 0.949 1.00 22.34 C ATOM 25 CD2 TRP A 3 -1.533 2.811 1.068 1.00 75.14 C ATOM 26 NE1 TRP A 3 -0.386 1.098 1.946 1.00 53.50 N ATOM 27 CE2 TRP A 3 -0.577 2.452 2.038 1.00 73.23 C ATOM 28 CE3 TRP A 3 -1.907 4.153 0.955 1.00 72.42 C ATOM 29 CZ2 TRP A 3 0.007 3.386 2.888 1.00 11.53 C ATOM 30 CZ3 TRP A 3 -1.327 5.079 1.800 1.00 43.10 C ATOM 31 CH2 TRP A 3 -0.378 4.693 2.756 1.00 43.11 C ATOM 0 H TRP A 3 -0.860 0.381 -1.617 1.00 73.22 H new ATOM 0 HA TRP A 3 -3.091 1.699 -2.864 1.00 44.10 H new ATOM 0 HB2 TRP A 3 -3.740 2.166 -0.541 1.00 31.41 H new ATOM 0 HB3 TRP A 3 -3.308 0.480 -0.745 1.00 31.41 H new ATOM 0 HD1 TRP A 3 -1.245 -0.437 0.657 1.00 22.34 H new ATOM 0 HE1 TRP A 3 0.250 0.548 2.524 1.00 53.50 H new ATOM 0 HE3 TRP A 3 -2.636 4.460 0.220 1.00 72.42 H new ATOM 0 HZ2 TRP A 3 0.738 3.090 3.626 1.00 11.53 H new ATOM 0 HZ3 TRP A 3 -1.610 6.118 1.723 1.00 43.10 H new ATOM 0 HH2 TRP A 3 0.058 5.441 3.401 1.00 43.11 H new ATOM 42 N LYS A 4 -0.554 3.445 -1.764 1.00 34.51 N ATOM 43 CA LYS A 4 0.045 4.774 -1.750 1.00 20.42 C ATOM 44 C LYS A 4 0.259 5.289 -3.169 1.00 63.14 C ATOM 45 O LYS A 4 0.285 6.496 -3.404 1.00 55.21 O ATOM 46 CB LYS A 4 1.378 4.746 -0.999 1.00 44.32 C ATOM 47 CG LYS A 4 1.865 6.121 -0.573 1.00 34.44 C ATOM 48 CD LYS A 4 3.103 6.027 0.302 1.00 4.12 C ATOM 49 CE LYS A 4 3.347 7.321 1.064 1.00 51.03 C ATOM 50 NZ LYS A 4 4.641 7.953 0.684 1.00 54.12 N ATOM 0 H LYS A 4 0.073 2.698 -1.465 1.00 34.51 H new ATOM 0 HA LYS A 4 -0.640 5.449 -1.237 1.00 20.42 H new ATOM 0 HB2 LYS A 4 1.274 4.116 -0.115 1.00 44.32 H new ATOM 0 HB3 LYS A 4 2.133 4.283 -1.634 1.00 44.32 H new ATOM 0 HG2 LYS A 4 2.087 6.719 -1.457 1.00 34.44 H new ATOM 0 HG3 LYS A 4 1.073 6.637 -0.030 1.00 34.44 H new ATOM 0 HD2 LYS A 4 2.989 5.204 1.008 1.00 4.12 H new ATOM 0 HD3 LYS A 4 3.971 5.799 -0.317 1.00 4.12 H new ATOM 0 HE2 LYS A 4 2.531 8.017 0.868 1.00 51.03 H new ATOM 0 HE3 LYS A 4 3.343 7.118 2.135 1.00 51.03 H new ATOM 0 HZ1 LYS A 4 4.770 8.832 1.225 1.00 54.12 H new ATOM 0 HZ2 LYS A 4 5.422 7.299 0.894 1.00 54.12 H new ATOM 0 HZ3 LYS A 4 4.636 8.170 -0.333 1.00 54.12 H new ATOM 64 N ASN A 5 0.412 4.365 -4.113 1.00 14.13 N ATOM 65 CA ASN A 5 0.623 4.727 -5.510 1.00 34.23 C ATOM 66 C ASN A 5 -0.454 5.696 -5.989 1.00 61.33 C ATOM 67 O ASN A 5 -0.151 6.764 -6.521 1.00 3.13 O ATOM 68 CB ASN A 5 0.625 3.474 -6.388 1.00 32.11 C ATOM 69 CG ASN A 5 1.614 3.572 -7.533 1.00 3.11 C ATOM 70 OD1 ASN A 5 1.237 3.497 -8.702 1.00 72.23 O ATOM 71 ND2 ASN A 5 2.889 3.741 -7.200 1.00 72.15 N ATOM 0 H ASN A 5 0.394 3.361 -3.936 1.00 14.13 H new ATOM 0 HA ASN A 5 1.592 5.220 -5.590 1.00 34.23 H new ATOM 0 HB2 ASN A 5 0.867 2.605 -5.776 1.00 32.11 H new ATOM 0 HB3 ASN A 5 -0.376 3.313 -6.789 1.00 32.11 H new ATOM 0 HD21 ASN A 5 3.601 3.814 -7.927 1.00 72.15 H new ATOM 0 HD22 ASN A 5 3.156 3.798 -6.217 1.00 72.15 H new ATOM 78 N PHE A 6 -1.713 5.315 -5.798 1.00 4.14 N ATOM 79 CA PHE A 6 -2.835 6.150 -6.211 1.00 20.54 C ATOM 80 C PHE A 6 -2.707 7.557 -5.635 1.00 71.11 C ATOM 81 O PHE A 6 -2.808 8.547 -6.360 1.00 32.21 O ATOM 82 CB PHE A 6 -4.157 5.522 -5.763 1.00 64.43 C ATOM 83 CG PHE A 6 -5.349 6.406 -5.994 1.00 23.32 C ATOM 84 CD1 PHE A 6 -5.516 7.065 -7.201 1.00 3.33 C ATOM 85 CD2 PHE A 6 -6.302 6.578 -5.003 1.00 72.41 C ATOM 86 CE1 PHE A 6 -6.612 7.879 -7.416 1.00 42.33 C ATOM 87 CE2 PHE A 6 -7.400 7.390 -5.213 1.00 74.11 C ATOM 88 CZ PHE A 6 -7.555 8.043 -6.421 1.00 22.44 C ATOM 0 H PHE A 6 -1.982 4.434 -5.360 1.00 4.14 H new ATOM 0 HA PHE A 6 -2.823 6.219 -7.299 1.00 20.54 H new ATOM 0 HB2 PHE A 6 -4.303 4.582 -6.296 1.00 64.43 H new ATOM 0 HB3 PHE A 6 -4.094 5.280 -4.702 1.00 64.43 H new ATOM 0 HD1 PHE A 6 -4.781 6.941 -7.983 1.00 3.33 H new ATOM 0 HD2 PHE A 6 -6.185 6.072 -4.056 1.00 72.41 H new ATOM 0 HE1 PHE A 6 -6.731 8.387 -8.362 1.00 42.33 H new ATOM 0 HE2 PHE A 6 -8.137 7.514 -4.433 1.00 74.11 H new ATOM 0 HZ PHE A 6 -8.411 8.680 -6.586 1.00 22.44 H new ATOM 98 N TRP A 7 -2.485 7.637 -4.328 1.00 61.12 N ATOM 99 CA TRP A 7 -2.344 8.923 -3.654 1.00 62.34 C ATOM 100 C TRP A 7 -1.178 9.716 -4.235 1.00 14.34 C ATOM 101 O TRP A 7 -1.246 10.940 -4.352 1.00 70.32 O ATOM 102 CB TRP A 7 -2.138 8.715 -2.153 1.00 13.10 C ATOM 103 CG TRP A 7 -3.259 7.966 -1.498 1.00 13.30 C ATOM 104 CD1 TRP A 7 -3.152 6.860 -0.705 1.00 75.51 C ATOM 105 CD2 TRP A 7 -4.656 8.269 -1.582 1.00 12.14 C ATOM 106 NE1 TRP A 7 -4.399 6.456 -0.291 1.00 1.03 N ATOM 107 CE2 TRP A 7 -5.338 7.305 -0.814 1.00 31.30 C ATOM 108 CE3 TRP A 7 -5.397 9.262 -2.228 1.00 70.02 C ATOM 109 CZ2 TRP A 7 -6.724 7.306 -0.678 1.00 62.34 C ATOM 110 CZ3 TRP A 7 -6.772 9.261 -2.093 1.00 12.41 C ATOM 111 CH2 TRP A 7 -7.424 8.289 -1.322 1.00 51.34 C ATOM 0 H TRP A 7 -2.399 6.827 -3.714 1.00 61.12 H new ATOM 0 HA TRP A 7 -3.261 9.491 -3.812 1.00 62.34 H new ATOM 0 HB2 TRP A 7 -1.206 8.173 -1.993 1.00 13.10 H new ATOM 0 HB3 TRP A 7 -2.029 9.686 -1.670 1.00 13.10 H new ATOM 0 HD1 TRP A 7 -2.224 6.374 -0.442 1.00 75.51 H new ATOM 0 HE1 TRP A 7 -4.593 5.654 0.308 1.00 1.03 H new ATOM 0 HE3 TRP A 7 -4.904 10.017 -2.822 1.00 70.02 H new ATOM 0 HZ2 TRP A 7 -7.228 6.557 -0.085 1.00 62.34 H new ATOM 0 HZ3 TRP A 7 -7.355 10.022 -2.590 1.00 12.41 H new ATOM 0 HH2 TRP A 7 -8.500 8.317 -1.235 1.00 51.34 H new ATOM 122 N SER A 8 -0.110 9.012 -4.596 1.00 13.50 N ATOM 123 CA SER A 8 1.072 9.653 -5.161 1.00 32.31 C ATOM 124 C SER A 8 0.720 10.414 -6.435 1.00 43.24 C ATOM 125 O SER A 8 1.202 11.524 -6.661 1.00 53.50 O ATOM 126 CB SER A 8 2.150 8.609 -5.458 1.00 3.12 C ATOM 127 OG SER A 8 2.419 7.815 -4.316 1.00 23.53 O ATOM 0 H SER A 8 -0.039 7.998 -4.507 1.00 13.50 H new ATOM 0 HA SER A 8 1.456 10.363 -4.429 1.00 32.31 H new ATOM 0 HB2 SER A 8 1.826 7.971 -6.280 1.00 3.12 H new ATOM 0 HB3 SER A 8 3.064 9.107 -5.782 1.00 3.12 H new ATOM 0 HG SER A 8 1.689 7.174 -4.184 1.00 23.53 H new ATOM 133 N SER A 9 -0.122 9.809 -7.266 1.00 35.53 N ATOM 134 CA SER A 9 -0.536 10.427 -8.520 1.00 35.50 C ATOM 135 C SER A 9 -1.348 11.692 -8.260 1.00 71.02 C ATOM 136 O SER A 9 -1.025 12.766 -8.769 1.00 10.32 O ATOM 137 CB SER A 9 -1.360 9.441 -9.351 1.00 63.24 C ATOM 138 OG SER A 9 -0.521 8.523 -10.032 1.00 33.14 O ATOM 0 H SER A 9 -0.531 8.891 -7.093 1.00 35.53 H new ATOM 0 HA SER A 9 0.361 10.699 -9.076 1.00 35.50 H new ATOM 0 HB2 SER A 9 -2.047 8.898 -8.702 1.00 63.24 H new ATOM 0 HB3 SER A 9 -1.968 9.987 -10.072 1.00 63.24 H new ATOM 0 HG SER A 9 -1.071 7.903 -10.554 1.00 33.14 H new ATOM 144 N LEU A 10 -2.404 11.557 -7.465 1.00 44.20 N ATOM 145 CA LEU A 10 -3.263 12.689 -7.136 1.00 53.02 C ATOM 146 C LEU A 10 -2.443 13.859 -6.603 1.00 41.10 C ATOM 147 O LEU A 10 -2.658 15.008 -6.989 1.00 54.11 O ATOM 148 CB LEU A 10 -4.313 12.274 -6.103 1.00 44.52 C ATOM 149 CG LEU A 10 -5.126 11.024 -6.438 1.00 34.12 C ATOM 150 CD1 LEU A 10 -6.001 10.625 -5.259 1.00 51.23 C ATOM 151 CD2 LEU A 10 -5.975 11.256 -7.680 1.00 2.14 C ATOM 0 H LEU A 10 -2.686 10.675 -7.037 1.00 44.20 H new ATOM 0 HA LEU A 10 -3.766 13.009 -8.049 1.00 53.02 H new ATOM 0 HB2 LEU A 10 -3.811 12.112 -5.149 1.00 44.52 H new ATOM 0 HB3 LEU A 10 -5.004 13.105 -5.962 1.00 44.52 H new ATOM 0 HG LEU A 10 -4.433 10.208 -6.643 1.00 34.12 H new ATOM 0 HD11 LEU A 10 -6.573 9.733 -5.516 1.00 51.23 H new ATOM 0 HD12 LEU A 10 -5.372 10.416 -4.393 1.00 51.23 H new ATOM 0 HD13 LEU A 10 -6.686 11.439 -5.022 1.00 51.23 H new ATOM 0 HD21 LEU A 10 -6.547 10.355 -7.903 1.00 2.14 H new ATOM 0 HD22 LEU A 10 -6.659 12.086 -7.503 1.00 2.14 H new ATOM 0 HD23 LEU A 10 -5.328 11.493 -8.524 1.00 2.14 H new ATOM 163 N ARG A 11 -1.500 13.559 -5.716 1.00 33.44 N ATOM 164 CA ARG A 11 -0.647 14.585 -5.130 1.00 44.34 C ATOM 165 C ARG A 11 0.029 15.416 -6.218 1.00 32.40 C ATOM 166 O ARG A 11 0.058 16.644 -6.148 1.00 44.51 O ATOM 167 CB ARG A 11 0.412 13.946 -4.230 1.00 43.12 C ATOM 168 CG ARG A 11 0.999 14.903 -3.206 1.00 1.42 C ATOM 169 CD ARG A 11 2.139 14.260 -2.431 1.00 15.11 C ATOM 170 NE ARG A 11 3.426 14.879 -2.736 1.00 13.13 N ATOM 171 CZ ARG A 11 4.579 14.468 -2.221 1.00 62.31 C ATOM 172 NH1 ARG A 11 4.606 13.442 -1.381 1.00 40.12 N ATOM 173 NH2 ARG A 11 5.709 15.082 -2.547 1.00 2.42 N ATOM 0 H ARG A 11 -1.308 12.613 -5.387 1.00 33.44 H new ATOM 0 HA ARG A 11 -1.274 15.244 -4.530 1.00 44.34 H new ATOM 0 HB2 ARG A 11 -0.030 13.097 -3.709 1.00 43.12 H new ATOM 0 HB3 ARG A 11 1.217 13.554 -4.852 1.00 43.12 H new ATOM 0 HG2 ARG A 11 1.360 15.800 -3.710 1.00 1.42 H new ATOM 0 HG3 ARG A 11 0.219 15.219 -2.513 1.00 1.42 H new ATOM 0 HD2 ARG A 11 1.942 14.341 -1.362 1.00 15.11 H new ATOM 0 HD3 ARG A 11 2.183 13.197 -2.667 1.00 15.11 H new ATOM 0 HE ARG A 11 3.440 15.670 -3.380 1.00 13.13 H new ATOM 0 HH11 ARG A 11 3.740 12.966 -1.129 1.00 40.12 H new ATOM 0 HH12 ARG A 11 5.493 13.129 -0.987 1.00 40.12 H new ATOM 0 HH21 ARG A 11 5.693 15.871 -3.194 1.00 2.42 H new ATOM 0 HH22 ARG A 11 6.594 14.766 -2.151 1.00 2.42 H new ATOM 187 N LYS A 12 0.571 14.736 -7.223 1.00 1.03 N ATOM 188 CA LYS A 12 1.246 15.409 -8.326 1.00 40.12 C ATOM 189 C LYS A 12 0.285 16.330 -9.071 1.00 40.01 C ATOM 190 O LYS A 12 0.662 17.418 -9.504 1.00 5.13 O ATOM 191 CB LYS A 12 1.836 14.381 -9.293 1.00 65.44 C ATOM 192 CG LYS A 12 3.327 14.157 -9.108 1.00 22.34 C ATOM 193 CD LYS A 12 3.644 13.639 -7.714 1.00 40.35 C ATOM 194 CE LYS A 12 4.086 14.763 -6.790 1.00 3.12 C ATOM 195 NZ LYS A 12 5.405 14.477 -6.160 1.00 62.04 N ATOM 0 H LYS A 12 0.556 13.719 -7.296 1.00 1.03 H new ATOM 0 HA LYS A 12 2.053 16.013 -7.911 1.00 40.12 H new ATOM 0 HB2 LYS A 12 1.316 13.432 -9.163 1.00 65.44 H new ATOM 0 HB3 LYS A 12 1.651 14.709 -10.316 1.00 65.44 H new ATOM 0 HG2 LYS A 12 3.684 13.445 -9.852 1.00 22.34 H new ATOM 0 HG3 LYS A 12 3.861 15.092 -9.280 1.00 22.34 H new ATOM 0 HD2 LYS A 12 2.764 13.149 -7.298 1.00 40.35 H new ATOM 0 HD3 LYS A 12 4.430 12.886 -7.774 1.00 40.35 H new ATOM 0 HE2 LYS A 12 4.147 15.694 -7.354 1.00 3.12 H new ATOM 0 HE3 LYS A 12 3.336 14.910 -6.012 1.00 3.12 H new ATOM 0 HZ1 LYS A 12 5.671 15.267 -5.538 1.00 62.04 H new ATOM 0 HZ2 LYS A 12 5.340 13.602 -5.601 1.00 62.04 H new ATOM 0 HZ3 LYS A 12 6.126 14.362 -6.901 1.00 62.04 H new ATOM 209 N GLY A 13 -0.960 15.887 -9.216 1.00 71.51 N ATOM 210 CA GLY A 13 -1.956 16.684 -9.908 1.00 2.11 C ATOM 211 C GLY A 13 -2.221 18.007 -9.217 1.00 41.23 C ATOM 212 O GLY A 13 -2.133 19.068 -9.837 1.00 23.45 O ATOM 0 H GLY A 13 -1.297 14.990 -8.866 1.00 71.51 H new ATOM 0 HA2 GLY A 13 -1.622 16.871 -10.929 1.00 2.11 H new ATOM 0 HA3 GLY A 13 -2.886 16.120 -9.975 1.00 2.11 H new ATOM 216 N PHE A 14 -2.548 17.946 -7.931 1.00 13.22 N ATOM 217 CA PHE A 14 -2.830 19.149 -7.156 1.00 20.12 C ATOM 218 C PHE A 14 -1.581 20.015 -7.023 1.00 50.41 C ATOM 219 O PHE A 14 -1.671 21.233 -6.866 1.00 1.24 O ATOM 220 CB PHE A 14 -3.355 18.776 -5.768 1.00 32.40 C ATOM 221 CG PHE A 14 -3.985 19.926 -5.036 1.00 2.02 C ATOM 222 CD1 PHE A 14 -3.204 20.820 -4.321 1.00 51.23 C ATOM 223 CD2 PHE A 14 -5.357 20.113 -5.062 1.00 35.12 C ATOM 224 CE1 PHE A 14 -3.780 21.880 -3.647 1.00 12.23 C ATOM 225 CE2 PHE A 14 -5.939 21.171 -4.390 1.00 11.24 C ATOM 226 CZ PHE A 14 -5.150 22.055 -3.680 1.00 42.22 C ATOM 0 H PHE A 14 -2.624 17.077 -7.403 1.00 13.22 H new ATOM 0 HA PHE A 14 -3.593 19.721 -7.684 1.00 20.12 H new ATOM 0 HB2 PHE A 14 -4.087 17.975 -5.869 1.00 32.40 H new ATOM 0 HB3 PHE A 14 -2.532 18.383 -5.171 1.00 32.40 H new ATOM 0 HD1 PHE A 14 -2.133 20.687 -4.290 1.00 51.23 H new ATOM 0 HD2 PHE A 14 -5.979 19.424 -5.614 1.00 35.12 H new ATOM 0 HE1 PHE A 14 -3.160 22.571 -3.095 1.00 12.23 H new ATOM 0 HE2 PHE A 14 -7.010 21.307 -4.420 1.00 11.24 H new ATOM 0 HZ PHE A 14 -5.603 22.881 -3.152 1.00 42.22 H new ATOM 236 N TYR A 15 -0.417 19.378 -7.087 1.00 51.54 N ATOM 237 CA TYR A 15 0.851 20.089 -6.972 1.00 14.45 C ATOM 238 C TYR A 15 0.958 21.188 -8.025 1.00 74.41 C ATOM 239 O TYR A 15 1.655 22.184 -7.831 1.00 72.43 O ATOM 240 CB TYR A 15 2.021 19.115 -7.114 1.00 72.21 C ATOM 241 CG TYR A 15 3.203 19.455 -6.235 1.00 11.21 C ATOM 242 CD1 TYR A 15 3.960 20.597 -6.467 1.00 64.35 C ATOM 243 CD2 TYR A 15 3.563 18.635 -5.173 1.00 10.43 C ATOM 244 CE1 TYR A 15 5.042 20.912 -5.667 1.00 72.44 C ATOM 245 CE2 TYR A 15 4.642 18.943 -4.367 1.00 13.24 C ATOM 246 CZ TYR A 15 5.378 20.082 -4.618 1.00 41.00 C ATOM 247 OH TYR A 15 6.454 20.391 -3.818 1.00 43.32 O ATOM 0 H TYR A 15 -0.325 18.371 -7.218 1.00 51.54 H new ATOM 0 HA TYR A 15 0.890 20.552 -5.986 1.00 14.45 H new ATOM 0 HB2 TYR A 15 1.677 18.109 -6.872 1.00 72.21 H new ATOM 0 HB3 TYR A 15 2.345 19.099 -8.154 1.00 72.21 H new ATOM 0 HD1 TYR A 15 3.698 21.250 -7.287 1.00 64.35 H new ATOM 0 HD2 TYR A 15 2.990 17.742 -4.974 1.00 10.43 H new ATOM 0 HE1 TYR A 15 5.621 21.803 -5.862 1.00 72.44 H new ATOM 0 HE2 TYR A 15 4.908 18.295 -3.545 1.00 13.24 H new ATOM 0 HH TYR A 15 6.554 19.705 -3.125 1.00 43.32 H new ATOM 257 N ASP A 16 0.261 20.998 -9.140 1.00 41.13 N ATOM 258 CA ASP A 16 0.275 21.972 -10.225 1.00 40.34 C ATOM 259 C ASP A 16 -1.042 22.740 -10.283 1.00 70.15 C ATOM 260 O ASP A 16 -1.532 23.071 -11.362 1.00 72.02 O ATOM 261 CB ASP A 16 0.533 21.275 -11.562 1.00 54.01 C ATOM 262 CG ASP A 16 1.831 20.493 -11.566 1.00 62.31 C ATOM 263 OD1 ASP A 16 2.810 20.965 -10.952 1.00 10.33 O ATOM 264 OD2 ASP A 16 1.869 19.408 -12.185 1.00 10.14 O ATOM 0 H ASP A 16 -0.321 20.179 -9.316 1.00 41.13 H new ATOM 0 HA ASP A 16 1.080 22.681 -10.033 1.00 40.34 H new ATOM 0 HB2 ASP A 16 -0.295 20.601 -11.783 1.00 54.01 H new ATOM 0 HB3 ASP A 16 0.558 22.020 -12.358 1.00 54.01 H new ATOM 269 N GLY A 17 -1.611 23.019 -9.114 1.00 62.14 N ATOM 270 CA GLY A 17 -2.866 23.744 -9.055 1.00 14.23 C ATOM 271 C GLY A 17 -2.814 24.915 -8.093 1.00 55.04 C ATOM 272 O GLY A 17 -3.123 26.046 -8.467 1.00 14.14 O ATOM 0 H GLY A 17 -1.225 22.756 -8.207 1.00 62.14 H new ATOM 0 HA2 GLY A 17 -3.120 24.107 -10.051 1.00 14.23 H new ATOM 0 HA3 GLY A 17 -3.661 23.063 -8.752 1.00 14.23 H new ATOM 276 N GLU A 18 -2.424 24.643 -6.852 1.00 73.11 N ATOM 277 CA GLU A 18 -2.336 25.683 -5.834 1.00 40.43 C ATOM 278 C GLU A 18 -0.948 26.317 -5.823 1.00 41.23 C ATOM 279 O GLU A 18 -0.808 27.533 -5.954 1.00 60.23 O ATOM 280 CB GLU A 18 -2.656 25.106 -4.454 1.00 11.21 C ATOM 281 CG GLU A 18 -4.071 25.400 -3.985 1.00 32.43 C ATOM 282 CD GLU A 18 -4.166 26.684 -3.184 1.00 23.32 C ATOM 283 OE1 GLU A 18 -3.554 26.751 -2.097 1.00 62.30 O ATOM 284 OE2 GLU A 18 -4.851 27.621 -3.643 1.00 32.11 O ATOM 0 H GLU A 18 -2.164 23.712 -6.527 1.00 73.11 H new ATOM 0 HA GLU A 18 -3.067 26.454 -6.075 1.00 40.43 H new ATOM 0 HB2 GLU A 18 -2.507 24.027 -4.477 1.00 11.21 H new ATOM 0 HB3 GLU A 18 -1.950 25.510 -3.728 1.00 11.21 H new ATOM 0 HG2 GLU A 18 -4.730 25.467 -4.851 1.00 32.43 H new ATOM 0 HG3 GLU A 18 -4.428 24.569 -3.376 1.00 32.43 H new ATOM 291 N ALA A 19 0.075 25.484 -5.665 1.00 63.02 N ATOM 292 CA ALA A 19 1.452 25.962 -5.638 1.00 62.53 C ATOM 293 C ALA A 19 1.860 26.539 -6.990 1.00 15.14 C ATOM 294 O ALA A 19 2.760 27.373 -7.073 1.00 52.31 O ATOM 295 CB ALA A 19 2.394 24.835 -5.238 1.00 53.22 C ATOM 0 H ALA A 19 -0.024 24.475 -5.554 1.00 63.02 H new ATOM 0 HA ALA A 19 1.519 26.758 -4.897 1.00 62.53 H new ATOM 0 HB1 ALA A 19 3.419 25.206 -5.222 1.00 53.22 H new ATOM 0 HB2 ALA A 19 2.125 24.470 -4.247 1.00 53.22 H new ATOM 0 HB3 ALA A 19 2.314 24.021 -5.958 1.00 53.22 H new ATOM 301 N GLY A 20 1.190 26.089 -8.047 1.00 24.33 N ATOM 302 CA GLY A 20 1.498 26.571 -9.380 1.00 41.42 C ATOM 303 C GLY A 20 1.349 28.075 -9.501 1.00 74.14 C ATOM 304 O GLY A 20 2.017 28.708 -10.319 1.00 73.10 O ATOM 0 H GLY A 20 0.440 25.399 -8.003 1.00 24.33 H new ATOM 0 HA2 GLY A 20 2.518 26.288 -9.639 1.00 41.42 H new ATOM 0 HA3 GLY A 20 0.840 26.085 -10.100 1.00 41.42 H new ATOM 308 N ARG A 21 0.469 28.648 -8.687 1.00 14.11 N ATOM 309 CA ARG A 21 0.231 30.086 -8.709 1.00 4.43 C ATOM 310 C ARG A 21 1.259 30.820 -7.851 1.00 73.14 C ATOM 311 O ARG A 21 1.726 31.899 -8.213 1.00 4.21 O ATOM 312 CB ARG A 21 -1.181 30.399 -8.211 1.00 1.40 C ATOM 313 CG ARG A 21 -1.444 31.884 -8.021 1.00 14.23 C ATOM 314 CD ARG A 21 -2.927 32.204 -8.123 1.00 55.42 C ATOM 315 NE ARG A 21 -3.205 33.181 -9.173 1.00 74.42 N ATOM 316 CZ ARG A 21 -4.368 33.811 -9.302 1.00 4.04 C ATOM 317 NH1 ARG A 21 -5.354 33.569 -8.450 1.00 35.01 N ATOM 318 NH2 ARG A 21 -4.544 34.686 -10.283 1.00 52.13 N ATOM 0 H ARG A 21 -0.091 28.138 -8.004 1.00 14.11 H new ATOM 0 HA ARG A 21 0.330 30.430 -9.739 1.00 4.43 H new ATOM 0 HB2 ARG A 21 -1.905 29.998 -8.921 1.00 1.40 H new ATOM 0 HB3 ARG A 21 -1.345 29.885 -7.264 1.00 1.40 H new ATOM 0 HG2 ARG A 21 -1.069 32.200 -7.048 1.00 14.23 H new ATOM 0 HG3 ARG A 21 -0.896 32.451 -8.773 1.00 14.23 H new ATOM 0 HD2 ARG A 21 -3.483 31.288 -8.324 1.00 55.42 H new ATOM 0 HD3 ARG A 21 -3.282 32.589 -7.167 1.00 55.42 H new ATOM 0 HE ARG A 21 -2.466 33.391 -9.844 1.00 74.42 H new ATOM 0 HH11 ARG A 21 -5.221 32.898 -7.693 1.00 35.01 H new ATOM 0 HH12 ARG A 21 -6.246 34.054 -8.551 1.00 35.01 H new ATOM 0 HH21 ARG A 21 -3.786 34.876 -10.939 1.00 52.13 H new ATOM 0 HH22 ARG A 21 -5.437 35.169 -10.381 1.00 52.13 H new ATOM 332 N ALA A 22 1.604 30.226 -6.714 1.00 4.23 N ATOM 333 CA ALA A 22 2.577 30.822 -5.806 1.00 32.01 C ATOM 334 C ALA A 22 3.024 29.820 -4.747 1.00 5.53 C ATOM 335 O ALA A 22 2.219 29.355 -3.940 1.00 23.13 O ATOM 336 CB ALA A 22 1.993 32.063 -5.148 1.00 10.41 C ATOM 0 H ALA A 22 1.225 29.333 -6.399 1.00 4.23 H new ATOM 0 HA ALA A 22 3.452 31.111 -6.388 1.00 32.01 H new ATOM 0 HB1 ALA A 22 2.730 32.498 -4.473 1.00 10.41 H new ATOM 0 HB2 ALA A 22 1.729 32.791 -5.915 1.00 10.41 H new ATOM 0 HB3 ALA A 22 1.101 31.790 -4.584 1.00 10.41 H new ATOM 342 N ILE A 23 4.312 29.493 -4.756 1.00 21.23 N ATOM 343 CA ILE A 23 4.866 28.547 -3.795 1.00 72.31 C ATOM 344 C ILE A 23 4.924 29.153 -2.397 1.00 41.12 C ATOM 345 O ILE A 23 4.404 28.581 -1.439 1.00 63.11 O ATOM 346 CB ILE A 23 6.279 28.091 -4.204 1.00 50.12 C ATOM 347 CG1 ILE A 23 6.259 27.497 -5.614 1.00 72.10 C ATOM 348 CG2 ILE A 23 6.819 27.079 -3.205 1.00 3.22 C ATOM 349 CD1 ILE A 23 7.637 27.226 -6.175 1.00 41.03 C ATOM 0 H ILE A 23 4.991 29.869 -5.418 1.00 21.23 H new ATOM 0 HA ILE A 23 4.203 27.682 -3.786 1.00 72.31 H new ATOM 0 HB ILE A 23 6.938 28.959 -4.205 1.00 50.12 H new ATOM 0 HG12 ILE A 23 5.692 26.566 -5.599 1.00 72.10 H new ATOM 0 HG13 ILE A 23 5.732 28.181 -6.280 1.00 72.10 H new ATOM 0 HG21 ILE A 23 7.818 26.766 -3.508 1.00 3.22 H new ATOM 0 HG22 ILE A 23 6.865 27.534 -2.215 1.00 3.22 H new ATOM 0 HG23 ILE A 23 6.161 26.211 -3.175 1.00 3.22 H new ATOM 0 HD11 ILE A 23 7.546 26.806 -7.177 1.00 41.03 H new ATOM 0 HD12 ILE A 23 8.200 28.158 -6.222 1.00 41.03 H new ATOM 0 HD13 ILE A 23 8.159 26.519 -5.531 1.00 41.03 H new ATOM 361 N ARG A 24 5.559 30.316 -2.289 1.00 32.24 N ATOM 362 CA ARG A 24 5.684 31.001 -1.008 1.00 25.22 C ATOM 363 C ARG A 24 4.850 32.278 -0.990 1.00 73.01 C ATOM 364 O ARG A 24 3.980 32.451 -0.136 1.00 73.14 O ATOM 365 CB ARG A 24 7.151 31.333 -0.725 1.00 13.12 C ATOM 366 CG ARG A 24 7.833 30.339 0.201 1.00 71.25 C ATOM 367 CD ARG A 24 7.816 28.934 -0.381 1.00 51.04 C ATOM 368 NE ARG A 24 8.414 27.958 0.526 1.00 41.41 N ATOM 369 CZ ARG A 24 9.725 27.794 0.668 1.00 14.33 C ATOM 370 NH1 ARG A 24 10.569 28.537 -0.033 1.00 42.53 N ATOM 371 NH2 ARG A 24 10.193 26.886 1.514 1.00 34.53 N ATOM 0 H ARG A 24 5.994 30.803 -3.072 1.00 32.24 H new ATOM 0 HA ARG A 24 5.312 30.334 -0.230 1.00 25.22 H new ATOM 0 HB2 ARG A 24 7.695 31.370 -1.669 1.00 13.12 H new ATOM 0 HB3 ARG A 24 7.211 32.328 -0.284 1.00 13.12 H new ATOM 0 HG2 ARG A 24 8.863 30.650 0.375 1.00 71.25 H new ATOM 0 HG3 ARG A 24 7.332 30.339 1.169 1.00 71.25 H new ATOM 0 HD2 ARG A 24 6.788 28.644 -0.598 1.00 51.04 H new ATOM 0 HD3 ARG A 24 8.356 28.927 -1.328 1.00 51.04 H new ATOM 0 HE ARG A 24 7.792 27.370 1.081 1.00 41.41 H new ATOM 0 HH11 ARG A 24 10.213 29.237 -0.684 1.00 42.53 H new ATOM 0 HH12 ARG A 24 11.575 28.409 0.078 1.00 42.53 H new ATOM 0 HH21 ARG A 24 9.546 26.313 2.056 1.00 34.53 H new ATOM 0 HH22 ARG A 24 11.199 26.761 1.622 1.00 34.53 H new ATOM 385 N ARG A 25 5.121 33.169 -1.938 1.00 4.54 N ATOM 386 CA ARG A 25 4.397 34.431 -2.030 1.00 10.33 C ATOM 387 C ARG A 25 2.962 34.202 -2.494 1.00 72.53 C ATOM 388 O ARG A 25 2.018 34.331 -1.714 1.00 63.01 O ATOM 389 CB ARG A 25 5.109 35.384 -2.992 1.00 24.24 C ATOM 390 CG ARG A 25 4.313 36.640 -3.307 1.00 21.45 C ATOM 391 CD ARG A 25 5.191 37.881 -3.267 1.00 62.54 C ATOM 392 NE ARG A 25 4.462 39.052 -2.788 1.00 64.12 N ATOM 393 CZ ARG A 25 3.549 39.694 -3.508 1.00 11.24 C ATOM 394 NH1 ARG A 25 3.254 39.280 -4.732 1.00 53.52 N ATOM 395 NH2 ARG A 25 2.928 40.752 -3.002 1.00 43.51 N ATOM 0 H ARG A 25 5.837 33.040 -2.653 1.00 4.54 H new ATOM 0 HA ARG A 25 4.373 34.880 -1.037 1.00 10.33 H new ATOM 0 HB2 ARG A 25 6.069 35.671 -2.562 1.00 24.24 H new ATOM 0 HB3 ARG A 25 5.321 34.856 -3.922 1.00 24.24 H new ATOM 0 HG2 ARG A 25 3.859 36.546 -4.293 1.00 21.45 H new ATOM 0 HG3 ARG A 25 3.499 36.746 -2.590 1.00 21.45 H new ATOM 0 HD2 ARG A 25 6.048 37.698 -2.619 1.00 62.54 H new ATOM 0 HD3 ARG A 25 5.582 38.081 -4.265 1.00 62.54 H new ATOM 0 HE ARG A 25 4.665 39.396 -1.849 1.00 64.12 H new ATOM 0 HH11 ARG A 25 3.729 38.466 -5.123 1.00 53.52 H new ATOM 0 HH12 ARG A 25 2.552 39.775 -5.283 1.00 53.52 H new ATOM 0 HH21 ARG A 25 3.152 41.072 -2.060 1.00 43.51 H new ATOM 0 HH22 ARG A 25 2.227 41.245 -3.555 1.00 43.51 H new TER 409 ARG A 25