USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 hydrogens (3 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 32 HIS : no HD1:sc= 0.338 K(o=0.76,f=-1) USER MOD Set 1.2: B 50 TYR OH : rot 135:sc= 0.419 USER MOD Single : A 19 MET CE :methyl 177:sc= -7.32! (180deg=-7.75!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 54:sc= -0.95! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0.725 K(o=0.72,f=-0.16) USER MOD Single : A 28 TYR OH : rot -22:sc= -5.69! USER MOD Single : A 31 ASN : amide:sc= -1.8! C(o=-1.8!,f=-21!) USER MOD Single : A 35 GLN : amide:sc= -0.271 K(o=-0.27,f=-2.4!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.985 USER MOD Single : A 37 THR OG1 : rot -105:sc= -1.97 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.474 K(o=-0.47,f=-1.3!) USER MOD Single : A 44 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.0598) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 9.599 -7.383 10.743 1.00 0.00 N ATOM 2 CA PHE A 5 9.345 -6.300 9.751 1.00 0.00 C ATOM 3 C PHE A 5 9.300 -6.880 8.335 1.00 0.00 C ATOM 4 O PHE A 5 8.726 -6.301 7.434 1.00 0.00 O ATOM 5 CB PHE A 5 10.525 -5.340 9.902 1.00 0.00 C ATOM 6 CG PHE A 5 11.811 -6.071 9.595 1.00 0.00 C ATOM 7 CD1 PHE A 5 12.195 -6.284 8.265 1.00 0.00 C ATOM 8 CD2 PHE A 5 12.618 -6.535 10.640 1.00 0.00 C ATOM 9 CE1 PHE A 5 13.387 -6.961 7.982 1.00 0.00 C ATOM 10 CE2 PHE A 5 13.810 -7.212 10.356 1.00 0.00 C ATOM 11 CZ PHE A 5 14.194 -7.425 9.027 1.00 0.00 C ATOM 0 HA PHE A 5 8.391 -5.801 9.919 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.406 -4.492 9.228 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.555 -4.940 10.915 1.00 0.00 H new ATOM 0 HD1 PHE A 5 11.572 -5.926 7.459 1.00 0.00 H new ATOM 0 HD2 PHE A 5 12.321 -6.371 11.665 1.00 0.00 H new ATOM 0 HE1 PHE A 5 13.684 -7.125 6.957 1.00 0.00 H new ATOM 0 HE2 PHE A 5 14.433 -7.570 11.162 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.113 -7.948 8.808 1.00 0.00 H new ATOM 21 N GLU A 6 9.901 -8.021 8.132 1.00 0.00 N ATOM 22 CA GLU A 6 9.893 -8.636 6.775 1.00 0.00 C ATOM 23 C GLU A 6 8.456 -8.788 6.271 1.00 0.00 C ATOM 24 O GLU A 6 7.613 -9.362 6.932 1.00 0.00 O ATOM 25 CB GLU A 6 10.545 -10.008 6.955 1.00 0.00 C ATOM 26 CG GLU A 6 9.719 -10.839 7.940 1.00 0.00 C ATOM 27 CD GLU A 6 8.839 -11.820 7.165 1.00 0.00 C ATOM 28 OE1 GLU A 6 9.299 -12.328 6.155 1.00 0.00 O ATOM 29 OE2 GLU A 6 7.719 -12.047 7.592 1.00 0.00 O ATOM 0 H GLU A 6 10.397 -8.553 8.847 1.00 0.00 H new ATOM 0 HA GLU A 6 10.424 -8.026 6.044 1.00 0.00 H new ATOM 0 HB2 GLU A 6 10.610 -10.521 5.995 1.00 0.00 H new ATOM 0 HB3 GLU A 6 11.564 -9.893 7.325 1.00 0.00 H new ATOM 0 HG2 GLU A 6 10.379 -11.382 8.617 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.100 -10.185 8.554 1.00 0.00 H new ATOM 36 N ILE A 7 8.169 -8.278 5.105 1.00 0.00 N ATOM 37 CA ILE A 7 6.786 -8.394 4.559 1.00 0.00 C ATOM 38 C ILE A 7 6.701 -9.571 3.576 1.00 0.00 C ATOM 39 O ILE A 7 7.158 -9.468 2.455 1.00 0.00 O ATOM 40 CB ILE A 7 6.537 -7.071 3.833 1.00 0.00 C ATOM 41 CG1 ILE A 7 6.549 -5.925 4.847 1.00 0.00 C ATOM 42 CG2 ILE A 7 5.176 -7.118 3.135 1.00 0.00 C ATOM 43 CD1 ILE A 7 5.442 -6.146 5.881 1.00 0.00 C ATOM 0 H ILE A 7 8.832 -7.786 4.506 1.00 0.00 H new ATOM 0 HA ILE A 7 6.047 -8.578 5.339 1.00 0.00 H new ATOM 0 HB ILE A 7 7.320 -6.911 3.091 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.519 -5.874 5.342 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.400 -4.973 4.337 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.999 -6.175 2.618 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.165 -7.935 2.413 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.393 -7.278 3.876 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.451 -5.330 6.603 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.475 -6.176 5.378 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.611 -7.090 6.399 1.00 0.00 H new ATOM 55 N PRO A 8 6.119 -10.656 4.026 1.00 0.00 N ATOM 56 CA PRO A 8 5.983 -11.854 3.159 1.00 0.00 C ATOM 57 C PRO A 8 4.943 -11.603 2.063 1.00 0.00 C ATOM 58 O PRO A 8 4.545 -10.482 1.817 1.00 0.00 O ATOM 59 CB PRO A 8 5.511 -12.943 4.119 1.00 0.00 C ATOM 60 CG PRO A 8 4.846 -12.209 5.239 1.00 0.00 C ATOM 61 CD PRO A 8 5.537 -10.877 5.361 1.00 0.00 C ATOM 0 HA PRO A 8 6.908 -12.119 2.646 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.818 -13.628 3.630 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.348 -13.541 4.480 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.783 -12.075 5.036 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.925 -12.771 6.169 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.836 -10.086 5.627 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.305 -10.895 6.134 1.00 0.00 H new ATOM 69 N ASP A 9 4.499 -12.638 1.404 1.00 0.00 N ATOM 70 CA ASP A 9 3.488 -12.456 0.325 1.00 0.00 C ATOM 71 C ASP A 9 2.259 -13.329 0.597 1.00 0.00 C ATOM 72 O ASP A 9 1.974 -14.258 -0.130 1.00 0.00 O ATOM 73 CB ASP A 9 4.190 -12.905 -0.957 1.00 0.00 C ATOM 74 CG ASP A 9 3.234 -12.755 -2.142 1.00 0.00 C ATOM 75 OD1 ASP A 9 2.525 -11.762 -2.184 1.00 0.00 O ATOM 76 OD2 ASP A 9 3.228 -13.635 -2.987 1.00 0.00 O ATOM 0 H ASP A 9 4.793 -13.601 1.566 1.00 0.00 H new ATOM 0 HA ASP A 9 3.138 -11.426 0.259 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.087 -12.307 -1.122 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.511 -13.943 -0.864 1.00 0.00 H new ATOM 81 N ASP A 10 1.528 -13.036 1.639 1.00 0.00 N ATOM 82 CA ASP A 10 0.320 -13.849 1.951 1.00 0.00 C ATOM 83 C ASP A 10 -0.922 -13.216 1.313 1.00 0.00 C ATOM 84 O ASP A 10 -1.325 -13.585 0.226 1.00 0.00 O ATOM 85 CB ASP A 10 0.215 -13.836 3.478 1.00 0.00 C ATOM 86 CG ASP A 10 0.712 -15.172 4.034 1.00 0.00 C ATOM 87 OD1 ASP A 10 1.865 -15.496 3.803 1.00 0.00 O ATOM 88 OD2 ASP A 10 -0.070 -15.848 4.682 1.00 0.00 O ATOM 0 H ASP A 10 1.716 -12.270 2.286 1.00 0.00 H new ATOM 0 HA ASP A 10 0.391 -14.864 1.561 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.806 -13.017 3.887 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.818 -13.665 3.781 1.00 0.00 H new ATOM 93 N VAL A 11 -1.534 -12.271 1.974 1.00 0.00 N ATOM 94 CA VAL A 11 -2.743 -11.625 1.400 1.00 0.00 C ATOM 95 C VAL A 11 -2.381 -10.270 0.778 1.00 0.00 C ATOM 96 O VAL A 11 -1.476 -9.602 1.237 1.00 0.00 O ATOM 97 CB VAL A 11 -3.680 -11.439 2.588 1.00 0.00 C ATOM 98 CG1 VAL A 11 -4.041 -12.805 3.174 1.00 0.00 C ATOM 99 CG2 VAL A 11 -3.000 -10.583 3.659 1.00 0.00 C ATOM 0 H VAL A 11 -1.247 -11.920 2.888 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.196 -12.220 0.607 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.587 -10.936 2.253 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.711 -12.671 4.023 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.536 -13.408 2.413 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.134 -13.311 3.504 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.675 -10.454 4.505 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.088 -11.077 3.995 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.752 -9.607 3.241 1.00 0.00 H new ATOM 109 N PRO A 12 -3.101 -9.907 -0.255 1.00 0.00 N ATOM 110 CA PRO A 12 -2.844 -8.621 -0.942 1.00 0.00 C ATOM 111 C PRO A 12 -3.510 -7.474 -0.173 1.00 0.00 C ATOM 112 O PRO A 12 -3.808 -7.591 0.998 1.00 0.00 O ATOM 113 CB PRO A 12 -3.494 -8.814 -2.309 1.00 0.00 C ATOM 114 CG PRO A 12 -4.565 -9.838 -2.100 1.00 0.00 C ATOM 115 CD PRO A 12 -4.205 -10.650 -0.878 1.00 0.00 C ATOM 0 HA PRO A 12 -1.786 -8.368 -1.013 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.912 -7.879 -2.680 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.766 -9.152 -3.046 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.533 -9.355 -1.965 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.651 -10.483 -2.974 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.053 -10.744 -0.200 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.900 -11.661 -1.149 1.00 0.00 H new ATOM 123 N LEU A 13 -3.754 -6.370 -0.824 1.00 0.00 N ATOM 124 CA LEU A 13 -4.407 -5.224 -0.130 1.00 0.00 C ATOM 125 C LEU A 13 -5.926 -5.273 -0.354 1.00 0.00 C ATOM 126 O LEU A 13 -6.396 -5.992 -1.212 1.00 0.00 O ATOM 127 CB LEU A 13 -3.804 -3.974 -0.776 1.00 0.00 C ATOM 128 CG LEU A 13 -2.386 -3.756 -0.239 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.398 -4.609 -1.036 1.00 0.00 C ATOM 130 CD2 LEU A 13 -2.007 -2.279 -0.379 1.00 0.00 C ATOM 0 H LEU A 13 -3.530 -6.212 -1.806 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.244 -5.240 0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.781 -4.087 -1.860 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.424 -3.104 -0.559 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.351 -4.045 0.812 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.390 -4.452 -0.652 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.664 -5.661 -0.938 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.435 -4.322 -2.087 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.998 -2.124 0.003 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.045 -1.992 -1.430 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.708 -1.668 0.190 1.00 0.00 H new ATOM 142 N PRO A 14 -6.650 -4.508 0.429 1.00 0.00 N ATOM 143 CA PRO A 14 -8.129 -4.485 0.299 1.00 0.00 C ATOM 144 C PRO A 14 -8.546 -3.748 -0.977 1.00 0.00 C ATOM 145 O PRO A 14 -7.816 -2.936 -1.503 1.00 0.00 O ATOM 146 CB PRO A 14 -8.588 -3.733 1.545 1.00 0.00 C ATOM 147 CG PRO A 14 -7.420 -2.886 1.942 1.00 0.00 C ATOM 148 CD PRO A 14 -6.175 -3.607 1.489 1.00 0.00 C ATOM 0 HA PRO A 14 -8.568 -5.480 0.225 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.465 -3.121 1.335 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.864 -4.423 2.343 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.484 -1.901 1.480 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.405 -2.732 3.021 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.425 -2.911 1.114 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.715 -4.161 2.307 1.00 0.00 H new ATOM 156 N ALA A 15 -9.717 -4.033 -1.481 1.00 0.00 N ATOM 157 CA ALA A 15 -10.182 -3.357 -2.729 1.00 0.00 C ATOM 158 C ALA A 15 -10.029 -1.837 -2.612 1.00 0.00 C ATOM 159 O ALA A 15 -9.898 -1.295 -1.532 1.00 0.00 O ATOM 160 CB ALA A 15 -11.657 -3.738 -2.857 1.00 0.00 C ATOM 0 H ALA A 15 -10.373 -4.705 -1.083 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.600 -3.662 -3.599 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.075 -3.279 -3.753 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.748 -4.822 -2.928 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.201 -3.385 -1.981 1.00 0.00 H new ATOM 166 N GLY A 16 -10.048 -1.146 -3.721 1.00 0.00 N ATOM 167 CA GLY A 16 -9.908 0.338 -3.684 1.00 0.00 C ATOM 168 C GLY A 16 -8.437 0.724 -3.481 1.00 0.00 C ATOM 169 O GLY A 16 -8.124 1.862 -3.195 1.00 0.00 O ATOM 0 H GLY A 16 -10.155 -1.547 -4.653 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.280 0.769 -4.613 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.514 0.748 -2.877 1.00 0.00 H new ATOM 173 N TRP A 17 -7.532 -0.208 -3.620 1.00 0.00 N ATOM 174 CA TRP A 17 -6.091 0.120 -3.425 1.00 0.00 C ATOM 175 C TRP A 17 -5.297 -0.116 -4.711 1.00 0.00 C ATOM 176 O TRP A 17 -5.613 -0.991 -5.493 1.00 0.00 O ATOM 177 CB TRP A 17 -5.623 -0.839 -2.337 1.00 0.00 C ATOM 178 CG TRP A 17 -5.757 -0.174 -1.012 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.828 -0.273 -0.195 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.808 0.695 -0.343 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.592 0.481 0.943 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.356 1.098 0.896 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.533 1.166 -0.692 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.657 1.940 1.761 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.830 2.012 0.172 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.387 2.400 1.395 1.00 0.00 C ATOM 0 H TRP A 17 -7.728 -1.180 -3.860 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.945 1.166 -3.156 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.216 -1.753 -2.361 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.586 -1.127 -2.510 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.721 -0.846 -0.396 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.248 0.570 1.719 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.092 0.873 -1.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.092 2.234 2.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.850 2.368 -0.107 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.838 3.054 2.056 1.00 0.00 H new ATOM 197 N GLU A 18 -4.264 0.651 -4.932 1.00 0.00 N ATOM 198 CA GLU A 18 -3.452 0.456 -6.166 1.00 0.00 C ATOM 199 C GLU A 18 -1.959 0.436 -5.841 1.00 0.00 C ATOM 200 O GLU A 18 -1.297 1.457 -5.889 1.00 0.00 O ATOM 201 CB GLU A 18 -3.767 1.658 -7.055 1.00 0.00 C ATOM 202 CG GLU A 18 -4.653 1.217 -8.219 1.00 0.00 C ATOM 203 CD GLU A 18 -6.099 1.078 -7.736 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.536 1.929 -6.980 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.745 0.119 -8.131 1.00 0.00 O ATOM 0 H GLU A 18 -3.949 1.400 -4.315 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.689 -0.493 -6.647 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.271 2.431 -6.474 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.843 2.095 -7.433 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.597 1.945 -9.028 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.299 0.267 -8.620 1.00 0.00 H new ATOM 212 N MET A 19 -1.406 -0.710 -5.530 1.00 0.00 N ATOM 213 CA MET A 19 0.049 -0.752 -5.244 1.00 0.00 C ATOM 214 C MET A 19 0.801 -0.355 -6.506 1.00 0.00 C ATOM 215 O MET A 19 0.631 -0.943 -7.556 1.00 0.00 O ATOM 216 CB MET A 19 0.385 -2.191 -4.864 1.00 0.00 C ATOM 217 CG MET A 19 -0.071 -3.154 -5.967 1.00 0.00 C ATOM 218 SD MET A 19 -0.625 -4.710 -5.225 1.00 0.00 S ATOM 219 CE MET A 19 -1.923 -4.019 -4.169 1.00 0.00 C ATOM 0 H MET A 19 -1.895 -1.602 -5.464 1.00 0.00 H new ATOM 0 HA MET A 19 0.326 -0.071 -4.439 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.459 -2.291 -4.706 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.101 -2.449 -3.923 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.880 -2.706 -6.543 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.748 -3.342 -6.661 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.439 -4.827 -3.651 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.477 -3.346 -3.437 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.636 -3.467 -4.782 1.00 0.00 H new ATOM 229 N ALA A 20 1.620 0.641 -6.416 1.00 0.00 N ATOM 230 CA ALA A 20 2.378 1.087 -7.610 1.00 0.00 C ATOM 231 C ALA A 20 3.699 1.723 -7.152 1.00 0.00 C ATOM 232 O ALA A 20 4.477 1.075 -6.477 1.00 0.00 O ATOM 233 CB ALA A 20 1.427 2.070 -8.307 1.00 0.00 C ATOM 0 H ALA A 20 1.801 1.171 -5.564 1.00 0.00 H new ATOM 0 HA ALA A 20 2.664 0.290 -8.296 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.901 2.458 -9.209 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.504 1.555 -8.575 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.199 2.896 -7.633 1.00 0.00 H new ATOM 239 N LYS A 21 3.983 2.965 -7.477 1.00 0.00 N ATOM 240 CA LYS A 21 5.277 3.541 -7.006 1.00 0.00 C ATOM 241 C LYS A 21 5.237 5.064 -6.919 1.00 0.00 C ATOM 242 O LYS A 21 4.405 5.720 -7.516 1.00 0.00 O ATOM 243 CB LYS A 21 6.308 3.097 -8.046 1.00 0.00 C ATOM 244 CG LYS A 21 7.095 1.896 -7.519 1.00 0.00 C ATOM 245 CD LYS A 21 8.231 1.566 -8.489 1.00 0.00 C ATOM 246 CE LYS A 21 7.721 0.607 -9.567 1.00 0.00 C ATOM 247 NZ LYS A 21 8.841 -0.349 -9.790 1.00 0.00 N ATOM 0 H LYS A 21 3.392 3.585 -8.031 1.00 0.00 H new ATOM 0 HA LYS A 21 5.512 3.195 -5.999 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.807 2.834 -8.978 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.988 3.919 -8.270 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.499 2.117 -6.531 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.435 1.035 -7.408 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.607 2.480 -8.949 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.064 1.114 -7.950 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.819 0.090 -9.241 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.469 1.141 -10.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.568 -1.040 -10.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.684 0.172 -10.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.054 -0.847 -8.902 1.00 0.00 H new ATOM 261 N THR A 22 6.151 5.625 -6.172 1.00 0.00 N ATOM 262 CA THR A 22 6.201 7.109 -6.029 1.00 0.00 C ATOM 263 C THR A 22 7.651 7.587 -5.965 1.00 0.00 C ATOM 264 O THR A 22 8.570 6.859 -6.274 1.00 0.00 O ATOM 265 CB THR A 22 5.496 7.413 -4.710 1.00 0.00 C ATOM 266 OG1 THR A 22 5.566 8.808 -4.451 1.00 0.00 O ATOM 267 CG2 THR A 22 6.179 6.647 -3.573 1.00 0.00 C ATOM 0 H THR A 22 6.867 5.117 -5.653 1.00 0.00 H new ATOM 0 HA THR A 22 5.729 7.612 -6.873 1.00 0.00 H new ATOM 0 HB THR A 22 4.453 7.105 -4.776 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.216 9.302 -5.222 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.674 6.866 -2.632 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.127 5.577 -3.773 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.223 6.953 -3.504 1.00 0.00 H new ATOM 275 N SER A 23 7.849 8.810 -5.552 1.00 0.00 N ATOM 276 CA SER A 23 9.234 9.370 -5.445 1.00 0.00 C ATOM 277 C SER A 23 10.066 9.033 -6.696 1.00 0.00 C ATOM 278 O SER A 23 10.049 9.761 -7.669 1.00 0.00 O ATOM 279 CB SER A 23 9.828 8.718 -4.193 1.00 0.00 C ATOM 280 OG SER A 23 9.423 9.446 -3.045 1.00 0.00 O ATOM 0 H SER A 23 7.105 9.453 -5.281 1.00 0.00 H new ATOM 0 HA SER A 23 9.230 10.458 -5.374 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.496 7.683 -4.116 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.916 8.700 -4.260 1.00 0.00 H new ATOM 0 HG SER A 23 9.801 9.029 -2.243 1.00 0.00 H new ATOM 286 N SER A 24 10.790 7.942 -6.685 1.00 0.00 N ATOM 287 CA SER A 24 11.608 7.580 -7.879 1.00 0.00 C ATOM 288 C SER A 24 11.882 6.076 -7.896 1.00 0.00 C ATOM 289 O SER A 24 11.818 5.432 -8.925 1.00 0.00 O ATOM 290 CB SER A 24 12.912 8.362 -7.719 1.00 0.00 C ATOM 291 OG SER A 24 13.197 9.059 -8.923 1.00 0.00 O ATOM 0 H SER A 24 10.849 7.290 -5.903 1.00 0.00 H new ATOM 0 HA SER A 24 11.102 7.820 -8.814 1.00 0.00 H new ATOM 0 HB2 SER A 24 12.827 9.065 -6.890 1.00 0.00 H new ATOM 0 HB3 SER A 24 13.729 7.682 -7.478 1.00 0.00 H new ATOM 0 HG SER A 24 14.032 9.562 -8.820 1.00 0.00 H new ATOM 297 N GLY A 25 12.181 5.517 -6.762 1.00 0.00 N ATOM 298 CA GLY A 25 12.460 4.055 -6.697 1.00 0.00 C ATOM 299 C GLY A 25 11.878 3.483 -5.402 1.00 0.00 C ATOM 300 O GLY A 25 12.599 3.154 -4.480 1.00 0.00 O ATOM 0 H GLY A 25 12.245 6.010 -5.871 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.022 3.551 -7.559 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.535 3.877 -6.736 1.00 0.00 H new ATOM 304 N GLN A 26 10.581 3.359 -5.327 1.00 0.00 N ATOM 305 CA GLN A 26 9.954 2.806 -4.091 1.00 0.00 C ATOM 306 C GLN A 26 8.474 2.503 -4.341 1.00 0.00 C ATOM 307 O GLN A 26 7.717 3.363 -4.765 1.00 0.00 O ATOM 308 CB GLN A 26 10.108 3.908 -3.043 1.00 0.00 C ATOM 309 CG GLN A 26 10.436 3.281 -1.687 1.00 0.00 C ATOM 310 CD GLN A 26 11.675 3.958 -1.098 1.00 0.00 C ATOM 311 OE1 GLN A 26 11.701 4.291 0.070 1.00 0.00 O ATOM 312 NE2 GLN A 26 12.709 4.178 -1.862 1.00 0.00 N ATOM 0 H GLN A 26 9.928 3.616 -6.067 1.00 0.00 H new ATOM 0 HA GLN A 26 10.419 1.873 -3.772 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.900 4.597 -3.338 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.189 4.490 -2.974 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.590 3.393 -1.009 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.613 2.212 -1.802 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.687 3.898 -2.843 1.00 0.00 H new ATOM 0 HE22 GLN A 26 13.539 4.630 -1.479 1.00 0.00 H new ATOM 321 N ARG A 27 8.054 1.288 -4.085 1.00 0.00 N ATOM 322 CA ARG A 27 6.623 0.941 -4.314 1.00 0.00 C ATOM 323 C ARG A 27 5.736 1.642 -3.303 1.00 0.00 C ATOM 324 O ARG A 27 5.979 1.615 -2.114 1.00 0.00 O ATOM 325 CB ARG A 27 6.495 -0.572 -4.117 1.00 0.00 C ATOM 326 CG ARG A 27 6.326 -1.247 -5.476 1.00 0.00 C ATOM 327 CD ARG A 27 5.181 -2.259 -5.405 1.00 0.00 C ATOM 328 NE ARG A 27 5.760 -3.528 -5.938 1.00 0.00 N ATOM 329 CZ ARG A 27 5.128 -4.670 -5.794 1.00 0.00 C ATOM 330 NH1 ARG A 27 3.970 -4.729 -5.181 1.00 0.00 N ATOM 331 NH2 ARG A 27 5.659 -5.763 -6.270 1.00 0.00 N ATOM 0 H ARG A 27 8.637 0.530 -3.731 1.00 0.00 H new ATOM 0 HA ARG A 27 6.316 1.250 -5.313 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.380 -0.961 -3.613 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.640 -0.796 -3.478 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.118 -0.500 -6.242 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.251 -1.748 -5.763 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.827 -2.385 -4.382 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.328 -1.933 -6.000 1.00 0.00 H new ATOM 0 HE ARG A 27 6.658 -3.507 -6.420 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.547 -3.879 -4.807 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.493 -5.624 -5.078 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.558 -5.726 -6.750 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.175 -6.654 -6.162 1.00 0.00 H new ATOM 345 N TYR A 28 4.675 2.219 -3.765 1.00 0.00 N ATOM 346 CA TYR A 28 3.729 2.864 -2.825 1.00 0.00 C ATOM 347 C TYR A 28 2.344 2.335 -3.105 1.00 0.00 C ATOM 348 O TYR A 28 2.111 1.642 -4.078 1.00 0.00 O ATOM 349 CB TYR A 28 3.852 4.394 -2.997 1.00 0.00 C ATOM 350 CG TYR A 28 2.948 4.960 -4.084 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.713 4.249 -5.264 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.392 6.238 -3.923 1.00 0.00 C ATOM 353 CE1 TYR A 28 1.935 4.809 -6.278 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.603 6.790 -4.934 1.00 0.00 C ATOM 355 CZ TYR A 28 1.380 6.077 -6.113 1.00 0.00 C ATOM 356 OH TYR A 28 0.628 6.635 -7.123 1.00 0.00 O ATOM 0 H TYR A 28 4.419 2.274 -4.751 1.00 0.00 H new ATOM 0 HA TYR A 28 3.952 2.635 -1.783 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.614 4.878 -2.050 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.887 4.643 -3.231 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.135 3.263 -5.391 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.574 6.795 -3.016 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.763 4.259 -7.192 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.165 7.769 -4.804 1.00 0.00 H new ATOM 0 HH TYR A 28 0.860 6.211 -7.976 1.00 0.00 H new ATOM 366 N PHE A 29 1.441 2.616 -2.241 1.00 0.00 N ATOM 367 CA PHE A 29 0.081 2.088 -2.424 1.00 0.00 C ATOM 368 C PHE A 29 -0.906 3.234 -2.477 1.00 0.00 C ATOM 369 O PHE A 29 -1.188 3.899 -1.497 1.00 0.00 O ATOM 370 CB PHE A 29 -0.108 1.146 -1.237 1.00 0.00 C ATOM 371 CG PHE A 29 0.901 0.026 -1.408 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.257 0.236 -1.107 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.487 -1.205 -1.919 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.187 -0.791 -1.317 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.420 -2.228 -2.132 1.00 0.00 C ATOM 376 CZ PHE A 29 2.767 -2.021 -1.832 1.00 0.00 C ATOM 0 H PHE A 29 1.581 3.191 -1.410 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.080 1.550 -3.358 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.052 1.672 -0.296 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.124 0.752 -1.213 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.582 1.188 -0.714 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.555 -1.369 -2.151 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.229 -0.632 -1.081 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.096 -3.179 -2.529 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.485 -2.811 -1.998 1.00 0.00 H new ATOM 386 N LEU A 30 -1.393 3.474 -3.658 1.00 0.00 N ATOM 387 CA LEU A 30 -2.345 4.585 -3.893 1.00 0.00 C ATOM 388 C LEU A 30 -3.741 4.177 -3.418 1.00 0.00 C ATOM 389 O LEU A 30 -4.411 3.365 -4.029 1.00 0.00 O ATOM 390 CB LEU A 30 -2.282 4.771 -5.417 1.00 0.00 C ATOM 391 CG LEU A 30 -2.333 6.247 -5.824 1.00 0.00 C ATOM 392 CD1 LEU A 30 -1.334 7.078 -5.019 1.00 0.00 C ATOM 393 CD2 LEU A 30 -1.971 6.347 -7.302 1.00 0.00 C ATOM 0 H LEU A 30 -1.164 2.931 -4.491 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.110 5.504 -3.356 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.365 4.323 -5.798 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.113 4.239 -5.881 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.335 6.631 -5.632 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.394 8.121 -5.330 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.570 7.002 -3.957 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.325 6.704 -5.194 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.001 7.391 -7.614 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.968 5.950 -7.459 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.685 5.772 -7.891 1.00 0.00 H new ATOM 405 N ASN A 31 -4.167 4.731 -2.317 1.00 0.00 N ATOM 406 CA ASN A 31 -5.506 4.390 -1.766 1.00 0.00 C ATOM 407 C ASN A 31 -6.585 5.227 -2.453 1.00 0.00 C ATOM 408 O ASN A 31 -6.700 6.417 -2.222 1.00 0.00 O ATOM 409 CB ASN A 31 -5.417 4.748 -0.281 1.00 0.00 C ATOM 410 CG ASN A 31 -6.731 4.410 0.413 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.786 4.470 -0.187 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.707 4.060 1.666 1.00 0.00 N ATOM 0 H ASN A 31 -3.639 5.412 -1.771 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.767 3.343 -1.922 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.598 4.201 0.186 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.197 5.809 -0.166 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.576 3.834 2.149 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.819 4.011 2.165 1.00 0.00 H new ATOM 419 N HIS A 32 -7.375 4.610 -3.294 1.00 0.00 N ATOM 420 CA HIS A 32 -8.453 5.360 -4.001 1.00 0.00 C ATOM 421 C HIS A 32 -9.700 5.475 -3.113 1.00 0.00 C ATOM 422 O HIS A 32 -10.682 6.082 -3.491 1.00 0.00 O ATOM 423 CB HIS A 32 -8.758 4.530 -5.247 1.00 0.00 C ATOM 424 CG HIS A 32 -8.104 5.164 -6.445 1.00 0.00 C ATOM 425 ND1 HIS A 32 -8.772 6.063 -7.261 1.00 0.00 N ATOM 426 CD2 HIS A 32 -6.844 5.041 -6.975 1.00 0.00 C ATOM 427 CE1 HIS A 32 -7.920 6.442 -8.231 1.00 0.00 C ATOM 428 NE2 HIS A 32 -6.730 5.848 -8.102 1.00 0.00 N ATOM 0 H HIS A 32 -7.319 3.617 -3.521 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.150 6.377 -4.249 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.393 3.511 -5.117 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.835 4.465 -5.399 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.060 4.413 -6.577 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.167 7.140 -9.017 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.913 5.962 -8.702 1.00 0.00 H new ATOM 436 N ILE A 33 -9.668 4.912 -1.932 1.00 0.00 N ATOM 437 CA ILE A 33 -10.857 5.015 -1.028 1.00 0.00 C ATOM 438 C ILE A 33 -10.706 6.278 -0.194 1.00 0.00 C ATOM 439 O ILE A 33 -11.506 7.191 -0.259 1.00 0.00 O ATOM 440 CB ILE A 33 -10.864 3.781 -0.093 1.00 0.00 C ATOM 441 CG1 ILE A 33 -10.126 2.582 -0.728 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.322 3.400 0.192 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.385 1.299 0.071 1.00 0.00 C ATOM 0 H ILE A 33 -8.877 4.389 -1.555 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.784 5.052 -1.600 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.343 4.034 0.830 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.458 2.448 -1.757 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.056 2.785 -0.762 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.349 2.531 0.850 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.829 4.236 0.674 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.825 3.161 -0.745 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -9.856 0.468 -0.394 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.030 1.429 1.093 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.454 1.087 0.083 1.00 0.00 H new ATOM 455 N ASP A 34 -9.661 6.336 0.577 1.00 0.00 N ATOM 456 CA ASP A 34 -9.415 7.542 1.414 1.00 0.00 C ATOM 457 C ASP A 34 -8.478 8.511 0.678 1.00 0.00 C ATOM 458 O ASP A 34 -7.966 9.449 1.255 1.00 0.00 O ATOM 459 CB ASP A 34 -8.749 7.014 2.686 1.00 0.00 C ATOM 460 CG ASP A 34 -9.396 7.666 3.909 1.00 0.00 C ATOM 461 OD1 ASP A 34 -10.421 7.170 4.348 1.00 0.00 O ATOM 462 OD2 ASP A 34 -8.856 8.651 4.386 1.00 0.00 O ATOM 0 H ASP A 34 -8.963 5.598 0.665 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.332 8.089 1.633 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.853 5.930 2.741 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.681 7.231 2.667 1.00 0.00 H new ATOM 467 N GLN A 35 -8.248 8.290 -0.594 1.00 0.00 N ATOM 468 CA GLN A 35 -7.344 9.195 -1.366 1.00 0.00 C ATOM 469 C GLN A 35 -6.032 9.415 -0.610 1.00 0.00 C ATOM 470 O GLN A 35 -5.796 10.467 -0.049 1.00 0.00 O ATOM 471 CB GLN A 35 -8.113 10.511 -1.500 1.00 0.00 C ATOM 472 CG GLN A 35 -9.482 10.243 -2.129 1.00 0.00 C ATOM 473 CD GLN A 35 -10.576 10.851 -1.249 1.00 0.00 C ATOM 474 OE1 GLN A 35 -10.422 10.948 -0.047 1.00 0.00 O ATOM 475 NE2 GLN A 35 -11.682 11.269 -1.800 1.00 0.00 N ATOM 0 H GLN A 35 -8.649 7.520 -1.130 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.081 8.776 -2.337 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.236 10.974 -0.521 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.550 11.212 -2.116 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.525 10.673 -3.130 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.641 9.170 -2.236 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -11.812 11.188 -2.808 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -12.417 11.677 -1.222 1.00 0.00 H new ATOM 484 N THR A 36 -5.176 8.430 -0.587 1.00 0.00 N ATOM 485 CA THR A 36 -3.880 8.594 0.140 1.00 0.00 C ATOM 486 C THR A 36 -2.822 7.645 -0.430 1.00 0.00 C ATOM 487 O THR A 36 -3.106 6.823 -1.278 1.00 0.00 O ATOM 488 CB THR A 36 -4.194 8.234 1.592 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.107 7.146 1.623 1.00 0.00 O ATOM 490 CG2 THR A 36 -4.813 9.442 2.297 1.00 0.00 C ATOM 0 H THR A 36 -5.314 7.524 -1.036 1.00 0.00 H new ATOM 0 HA THR A 36 -3.481 9.604 0.044 1.00 0.00 H new ATOM 0 HB THR A 36 -3.274 7.950 2.103 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.307 6.914 2.554 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.036 9.184 3.332 1.00 0.00 H new ATOM 0 HG22 THR A 36 -4.111 10.276 2.274 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.733 9.728 1.788 1.00 0.00 H new ATOM 498 N THR A 37 -1.602 7.748 0.030 1.00 0.00 N ATOM 499 CA THR A 37 -0.535 6.843 -0.492 1.00 0.00 C ATOM 500 C THR A 37 0.355 6.351 0.648 1.00 0.00 C ATOM 501 O THR A 37 0.912 7.132 1.394 1.00 0.00 O ATOM 502 CB THR A 37 0.304 7.680 -1.462 1.00 0.00 C ATOM 503 OG1 THR A 37 1.072 8.623 -0.727 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.600 8.417 -2.446 1.00 0.00 C ATOM 0 H THR A 37 -1.300 8.415 0.740 1.00 0.00 H new ATOM 0 HA THR A 37 -0.972 5.971 -0.978 1.00 0.00 H new ATOM 0 HB THR A 37 0.966 7.018 -2.020 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.676 9.514 -0.824 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.011 9.008 -3.129 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.185 7.694 -3.015 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.273 9.077 -1.898 1.00 0.00 H new ATOM 512 N THR A 38 0.517 5.067 0.771 1.00 0.00 N ATOM 513 CA THR A 38 1.403 4.537 1.849 1.00 0.00 C ATOM 514 C THR A 38 2.472 3.642 1.220 1.00 0.00 C ATOM 515 O THR A 38 2.323 3.183 0.108 1.00 0.00 O ATOM 516 CB THR A 38 0.494 3.740 2.788 1.00 0.00 C ATOM 517 OG1 THR A 38 1.249 3.287 3.903 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.091 2.539 2.049 1.00 0.00 C ATOM 0 H THR A 38 0.079 4.362 0.178 1.00 0.00 H new ATOM 0 HA THR A 38 1.917 5.327 2.396 1.00 0.00 H new ATOM 0 HB THR A 38 -0.319 4.381 3.130 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.668 2.778 4.506 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.737 1.976 2.723 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.672 2.885 1.194 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.718 1.897 1.701 1.00 0.00 H new ATOM 526 N TRP A 39 3.551 3.397 1.909 1.00 0.00 N ATOM 527 CA TRP A 39 4.618 2.535 1.315 1.00 0.00 C ATOM 528 C TRP A 39 4.396 1.078 1.732 1.00 0.00 C ATOM 529 O TRP A 39 4.487 0.173 0.927 1.00 0.00 O ATOM 530 CB TRP A 39 5.958 3.044 1.876 1.00 0.00 C ATOM 531 CG TRP A 39 6.012 4.546 1.886 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.528 5.329 2.881 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.584 5.456 0.896 1.00 0.00 C ATOM 534 NE1 TRP A 39 5.765 6.654 2.564 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.413 6.785 1.355 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.227 5.266 -0.344 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.862 7.878 0.621 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.682 6.367 -1.084 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.502 7.671 -0.602 1.00 0.00 C ATOM 0 H TRP A 39 3.742 3.750 2.847 1.00 0.00 H new ATOM 0 HA TRP A 39 4.606 2.581 0.226 1.00 0.00 H new ATOM 0 HB2 TRP A 39 6.097 2.666 2.889 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.778 2.653 1.274 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.037 4.976 3.776 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.493 7.440 3.154 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.370 4.266 -0.727 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.716 8.881 0.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.175 6.209 -2.032 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.858 8.514 -1.176 1.00 0.00 H new ATOM 550 N GLN A 40 4.108 0.847 2.983 1.00 0.00 N ATOM 551 CA GLN A 40 3.882 -0.551 3.451 1.00 0.00 C ATOM 552 C GLN A 40 2.404 -0.923 3.306 1.00 0.00 C ATOM 553 O GLN A 40 1.530 -0.080 3.381 1.00 0.00 O ATOM 554 CB GLN A 40 4.292 -0.546 4.923 1.00 0.00 C ATOM 555 CG GLN A 40 4.059 -1.933 5.524 1.00 0.00 C ATOM 556 CD GLN A 40 4.002 -1.826 7.049 1.00 0.00 C ATOM 557 OE1 GLN A 40 3.483 -0.867 7.582 1.00 0.00 O ATOM 558 NE2 GLN A 40 4.518 -2.778 7.778 1.00 0.00 N ATOM 0 H GLN A 40 4.019 1.565 3.702 1.00 0.00 H new ATOM 0 HA GLN A 40 4.451 -1.279 2.872 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.342 -0.269 5.018 1.00 0.00 H new ATOM 0 HB3 GLN A 40 3.715 0.200 5.469 1.00 0.00 H new ATOM 0 HG2 GLN A 40 3.128 -2.354 5.143 1.00 0.00 H new ATOM 0 HG3 GLN A 40 4.860 -2.609 5.226 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.954 -3.584 7.330 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.485 -2.716 8.796 1.00 0.00 H new ATOM 567 N ASP A 41 2.115 -2.179 3.102 1.00 0.00 N ATOM 568 CA ASP A 41 0.693 -2.603 2.954 1.00 0.00 C ATOM 569 C ASP A 41 -0.030 -2.510 4.305 1.00 0.00 C ATOM 570 O ASP A 41 0.560 -2.756 5.337 1.00 0.00 O ATOM 571 CB ASP A 41 0.761 -4.055 2.481 1.00 0.00 C ATOM 572 CG ASP A 41 1.557 -4.130 1.176 1.00 0.00 C ATOM 573 OD1 ASP A 41 2.708 -3.724 1.184 1.00 0.00 O ATOM 574 OD2 ASP A 41 1.004 -4.591 0.193 1.00 0.00 O ATOM 0 H ASP A 41 2.801 -2.930 3.031 1.00 0.00 H new ATOM 0 HA ASP A 41 0.143 -1.972 2.255 1.00 0.00 H new ATOM 0 HB2 ASP A 41 1.233 -4.675 3.243 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.245 -4.447 2.329 1.00 0.00 H new ATOM 579 N PRO A 42 -1.292 -2.156 4.255 1.00 0.00 N ATOM 580 CA PRO A 42 -2.091 -2.033 5.500 1.00 0.00 C ATOM 581 C PRO A 42 -2.396 -3.419 6.079 1.00 0.00 C ATOM 582 O PRO A 42 -1.829 -4.412 5.667 1.00 0.00 O ATOM 583 CB PRO A 42 -3.372 -1.343 5.040 1.00 0.00 C ATOM 584 CG PRO A 42 -3.488 -1.674 3.586 1.00 0.00 C ATOM 585 CD PRO A 42 -2.088 -1.840 3.058 1.00 0.00 C ATOM 0 HA PRO A 42 -1.575 -1.481 6.286 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -4.237 -1.704 5.597 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -3.318 -0.266 5.197 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -4.064 -2.588 3.444 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -4.010 -0.881 3.051 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -2.032 -2.639 2.319 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -1.734 -0.931 2.572 1.00 0.00 H new ATOM 593 N ARG A 43 -3.287 -3.492 7.029 1.00 0.00 N ATOM 594 CA ARG A 43 -3.627 -4.813 7.632 1.00 0.00 C ATOM 595 C ARG A 43 -2.355 -5.520 8.110 1.00 0.00 C ATOM 596 O ARG A 43 -2.318 -6.727 8.245 1.00 0.00 O ATOM 597 CB ARG A 43 -4.290 -5.605 6.504 1.00 0.00 C ATOM 598 CG ARG A 43 -5.667 -6.092 6.963 1.00 0.00 C ATOM 599 CD ARG A 43 -5.914 -7.502 6.425 1.00 0.00 C ATOM 600 NE ARG A 43 -7.323 -7.814 6.806 1.00 0.00 N ATOM 601 CZ ARG A 43 -8.331 -7.292 6.148 1.00 0.00 C ATOM 602 NH1 ARG A 43 -8.131 -6.484 5.137 1.00 0.00 N ATOM 603 NH2 ARG A 43 -9.552 -7.584 6.506 1.00 0.00 N ATOM 0 H ARG A 43 -3.794 -2.695 7.414 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.280 -4.715 8.499 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.391 -4.980 5.617 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.666 -6.454 6.226 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.720 -6.092 8.052 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -6.442 -5.414 6.606 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.778 -7.542 5.344 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.218 -8.219 6.861 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.505 -8.442 7.589 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.180 -6.252 4.850 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.926 -6.087 4.636 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -9.716 -8.213 7.292 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -10.342 -7.183 6.000 1.00 0.00 H new ATOM 617 N LYS A 44 -1.314 -4.779 8.368 1.00 0.00 N ATOM 618 CA LYS A 44 -0.047 -5.410 8.837 1.00 0.00 C ATOM 619 C LYS A 44 0.377 -4.809 10.180 1.00 0.00 C ATOM 620 O LYS A 44 1.518 -4.389 10.286 1.00 0.00 O ATOM 621 CB LYS A 44 0.983 -5.083 7.755 1.00 0.00 C ATOM 622 CG LYS A 44 2.235 -5.935 7.970 1.00 0.00 C ATOM 623 CD LYS A 44 1.909 -7.403 7.688 1.00 0.00 C ATOM 624 CE LYS A 44 2.356 -8.261 8.874 1.00 0.00 C ATOM 625 NZ LYS A 44 3.841 -8.302 8.777 1.00 0.00 N ATOM 626 OXT LYS A 44 -0.446 -4.778 11.080 1.00 0.00 O ATOM 0 H LYS A 44 -1.285 -3.764 8.275 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.152 -6.484 8.988 1.00 0.00 H new ATOM 0 HB2 LYS A 44 0.563 -5.277 6.768 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.240 -4.024 7.790 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.035 -5.596 7.312 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.594 -5.821 8.993 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.839 -7.523 7.521 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.412 -7.730 6.778 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.033 -7.826 9.820 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.929 -9.262 8.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.160 -9.292 8.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 4.145 -7.822 7.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 4.256 -7.821 9.600 1.00 0.00 H new TER 640 LYS A 44 HETATM 641 C ACE B 45 6.719 15.129 1.910 1.00 0.00 C HETATM 642 O ACE B 45 5.535 15.224 2.166 1.00 0.00 O HETATM 643 CH3 ACE B 45 7.395 16.115 0.954 1.00 0.00 C HETATM 0 H1 ACE B 45 8.194 16.639 1.478 1.00 0.00 H new HETATM 0 H2 ACE B 45 7.812 15.572 0.106 1.00 0.00 H new HETATM 0 H3 ACE B 45 6.661 16.837 0.597 1.00 0.00 H new ATOM 647 N PRO B 46 7.503 14.210 2.406 1.00 0.00 N ATOM 648 CA PRO B 46 7.656 12.914 1.691 1.00 0.00 C ATOM 649 C PRO B 46 6.286 12.292 1.402 1.00 0.00 C ATOM 650 O PRO B 46 5.262 12.841 1.756 1.00 0.00 O ATOM 651 CB PRO B 46 8.447 12.049 2.665 1.00 0.00 C ATOM 652 CG PRO B 46 8.158 12.622 4.013 1.00 0.00 C ATOM 653 CD PRO B 46 7.881 14.090 3.820 1.00 0.00 C ATOM 0 HA PRO B 46 8.151 13.020 0.726 1.00 0.00 H new ATOM 0 HB2 PRO B 46 8.139 11.005 2.606 1.00 0.00 H new ATOM 0 HB3 PRO B 46 9.514 12.080 2.444 1.00 0.00 H new ATOM 0 HG2 PRO B 46 7.301 12.125 4.467 1.00 0.00 H new ATOM 0 HG3 PRO B 46 9.004 12.475 4.684 1.00 0.00 H new ATOM 0 HD2 PRO B 46 7.080 14.432 4.475 1.00 0.00 H new ATOM 0 HD3 PRO B 46 8.760 14.693 4.049 1.00 0.00 H new ATOM 661 N LEU B 47 6.265 11.147 0.765 1.00 0.00 N ATOM 662 CA LEU B 47 4.968 10.470 0.445 1.00 0.00 C ATOM 663 C LEU B 47 4.117 11.352 -0.486 1.00 0.00 C ATOM 664 O LEU B 47 3.922 12.520 -0.218 1.00 0.00 O ATOM 665 CB LEU B 47 4.262 10.269 1.791 1.00 0.00 C ATOM 666 CG LEU B 47 3.124 9.259 1.625 1.00 0.00 C ATOM 667 CD1 LEU B 47 3.059 8.357 2.858 1.00 0.00 C ATOM 668 CD2 LEU B 47 1.799 10.008 1.470 1.00 0.00 C ATOM 0 H LEU B 47 7.097 10.648 0.450 1.00 0.00 H new ATOM 0 HA LEU B 47 5.124 9.523 -0.071 1.00 0.00 H new ATOM 0 HB2 LEU B 47 4.973 9.913 2.537 1.00 0.00 H new ATOM 0 HB3 LEU B 47 3.869 11.219 2.153 1.00 0.00 H new ATOM 0 HG LEU B 47 3.304 8.650 0.739 1.00 0.00 H new ATOM 0 HD11 LEU B 47 2.249 7.638 2.740 1.00 0.00 H new ATOM 0 HD12 LEU B 47 4.004 7.825 2.970 1.00 0.00 H new ATOM 0 HD13 LEU B 47 2.878 8.965 3.744 1.00 0.00 H new ATOM 0 HD21 LEU B 47 0.987 9.290 1.352 1.00 0.00 H new ATOM 0 HD22 LEU B 47 1.619 10.616 2.356 1.00 0.00 H new ATOM 0 HD23 LEU B 47 1.845 10.652 0.591 1.00 0.00 H new ATOM 680 N PRO B 48 3.634 10.767 -1.560 1.00 0.00 N ATOM 681 CA PRO B 48 2.801 11.533 -2.521 1.00 0.00 C ATOM 682 C PRO B 48 1.415 11.817 -1.919 1.00 0.00 C ATOM 683 O PRO B 48 0.737 10.905 -1.489 1.00 0.00 O ATOM 684 CB PRO B 48 2.689 10.599 -3.724 1.00 0.00 C ATOM 685 CG PRO B 48 2.896 9.227 -3.168 1.00 0.00 C ATOM 686 CD PRO B 48 3.808 9.367 -1.978 1.00 0.00 C ATOM 0 HA PRO B 48 3.226 12.503 -2.779 1.00 0.00 H new ATOM 0 HB2 PRO B 48 1.714 10.688 -4.203 1.00 0.00 H new ATOM 0 HB3 PRO B 48 3.438 10.836 -4.479 1.00 0.00 H new ATOM 0 HG2 PRO B 48 1.945 8.782 -2.875 1.00 0.00 H new ATOM 0 HG3 PRO B 48 3.338 8.570 -3.917 1.00 0.00 H new ATOM 0 HD2 PRO B 48 3.534 8.675 -1.181 1.00 0.00 H new ATOM 0 HD3 PRO B 48 4.844 9.155 -2.242 1.00 0.00 H new ATOM 694 N PRO B 49 1.033 13.073 -1.904 1.00 0.00 N ATOM 695 CA PRO B 49 -0.289 13.449 -1.343 1.00 0.00 C ATOM 696 C PRO B 49 -1.412 13.015 -2.287 1.00 0.00 C ATOM 697 O PRO B 49 -1.329 13.185 -3.488 1.00 0.00 O ATOM 698 CB PRO B 49 -0.220 14.970 -1.245 1.00 0.00 C ATOM 699 CG PRO B 49 0.789 15.379 -2.269 1.00 0.00 C ATOM 700 CD PRO B 49 1.774 14.246 -2.396 1.00 0.00 C ATOM 0 HA PRO B 49 -0.497 12.975 -0.384 1.00 0.00 H new ATOM 0 HB2 PRO B 49 -1.191 15.423 -1.445 1.00 0.00 H new ATOM 0 HB3 PRO B 49 0.080 15.288 -0.246 1.00 0.00 H new ATOM 0 HG2 PRO B 49 0.307 15.580 -3.226 1.00 0.00 H new ATOM 0 HG3 PRO B 49 1.294 16.297 -1.967 1.00 0.00 H new ATOM 0 HD2 PRO B 49 2.096 14.111 -3.429 1.00 0.00 H new ATOM 0 HD3 PRO B 49 2.671 14.429 -1.804 1.00 0.00 H new ATOM 708 N TYR B 50 -2.464 12.456 -1.755 1.00 0.00 N ATOM 709 CA TYR B 50 -3.593 12.013 -2.624 1.00 0.00 C ATOM 710 C TYR B 50 -4.930 12.445 -2.017 1.00 0.00 C ATOM 711 O TYR B 50 -4.980 12.627 -0.812 1.00 0.00 O ATOM 712 CB TYR B 50 -3.488 10.488 -2.662 1.00 0.00 C ATOM 713 CG TYR B 50 -4.161 9.969 -3.911 1.00 0.00 C ATOM 714 CD1 TYR B 50 -3.870 10.542 -5.154 1.00 0.00 C ATOM 715 CD2 TYR B 50 -5.075 8.912 -3.825 1.00 0.00 C ATOM 716 CE1 TYR B 50 -4.493 10.060 -6.310 1.00 0.00 C ATOM 717 CE2 TYR B 50 -5.699 8.429 -4.981 1.00 0.00 C ATOM 718 CZ TYR B 50 -5.407 9.003 -6.224 1.00 0.00 C ATOM 719 OH TYR B 50 -6.022 8.529 -7.364 1.00 0.00 O ATOM 720 OXT TYR B 50 -5.882 12.586 -2.768 1.00 0.00 O ATOM 0 H TYR B 50 -2.591 12.287 -0.757 1.00 0.00 H new ATOM 0 HA TYR B 50 -3.543 12.450 -3.621 1.00 0.00 H new ATOM 0 HB2 TYR B 50 -2.441 10.184 -2.647 1.00 0.00 H new ATOM 0 HB3 TYR B 50 -3.958 10.058 -1.777 1.00 0.00 H new ATOM 0 HD1 TYR B 50 -3.164 11.357 -5.221 1.00 0.00 H new ATOM 0 HD2 TYR B 50 -5.299 8.469 -2.866 1.00 0.00 H new ATOM 0 HE1 TYR B 50 -4.269 10.503 -7.269 1.00 0.00 H new ATOM 0 HE2 TYR B 50 -6.405 7.614 -4.914 1.00 0.00 H new ATOM 0 HH TYR B 50 -6.004 7.549 -7.362 1.00 0.00 H new TER 730 TYR B 50