USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 307 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 ARG N :NH3+ -168:sc=-0.00811 (180deg=-0.163) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.206 X(o=-0.21,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.12 X(o=-0.12,f=-0.01) USER MOD Single : A 22 HIS : no HD1:sc= -3.22! C(o=-3.2!,f=-4!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.0114 K(o=-0.011,f=-2.9!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.168 X(o=-0.17,f=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ARG A 1 2.093 0.000 -1.242 1.00 20.13 C ATOM 3 C ARG A 1 1.196 0.328 -2.432 1.00 21.31 C ATOM 4 O ARG A 1 1.608 1.024 -3.360 1.00 40.02 O ATOM 5 CB ARG A 1 2.763 -1.359 -1.453 1.00 72.12 C ATOM 6 CG ARG A 1 4.281 -1.305 -1.402 1.00 11.53 C ATOM 7 CD ARG A 1 4.894 -1.563 -2.769 1.00 43.31 C ATOM 8 NE ARG A 1 4.363 -0.659 -3.786 1.00 65.35 N ATOM 9 CZ ARG A 1 4.657 -0.754 -5.078 1.00 43.35 C ATOM 10 NH1 ARG A 1 5.473 -1.707 -5.508 1.00 51.54 N ATOM 11 NH2 ARG A 1 4.135 0.106 -5.944 1.00 15.05 N ATOM 0 H1 ARG A 1 1.982 -0.022 0.809 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.746 0.860 0.049 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.713 -0.838 0.029 1.00 0.00 H new ATOM 0 HA ARG A 1 2.862 0.769 -1.167 1.00 20.13 H new ATOM 0 HB2 ARG A 1 2.407 -2.052 -0.691 1.00 72.12 H new ATOM 0 HB3 ARG A 1 2.455 -1.761 -2.418 1.00 72.12 H new ATOM 0 HG2 ARG A 1 4.599 -0.328 -1.038 1.00 11.53 H new ATOM 0 HG3 ARG A 1 4.649 -2.045 -0.692 1.00 11.53 H new ATOM 0 HD2 ARG A 1 5.976 -1.446 -2.709 1.00 43.31 H new ATOM 0 HD3 ARG A 1 4.701 -2.594 -3.064 1.00 43.31 H new ATOM 0 HE ARG A 1 3.732 0.085 -3.488 1.00 65.35 H new ATOM 0 HH11 ARG A 1 5.877 -2.370 -4.846 1.00 51.54 H new ATOM 0 HH12 ARG A 1 5.697 -1.777 -6.501 1.00 51.54 H new ATOM 0 HH21 ARG A 1 3.507 0.841 -5.618 1.00 15.05 H new ATOM 0 HH22 ARG A 1 4.362 0.032 -6.936 1.00 15.05 H new ATOM 25 N CYS A 2 -0.032 -0.179 -2.398 1.00 63.21 N ATOM 26 CA CYS A 2 -0.987 0.058 -3.473 1.00 73.13 C ATOM 27 C CYS A 2 -2.353 -0.527 -3.126 1.00 13.11 C ATOM 28 O CYS A 2 -2.446 -1.589 -2.511 1.00 61.14 O ATOM 29 CB CYS A 2 -0.477 -0.551 -4.781 1.00 31.12 C ATOM 30 SG CYS A 2 -0.067 -2.322 -4.666 1.00 22.33 S ATOM 0 H CYS A 2 -0.389 -0.757 -1.637 1.00 63.21 H new ATOM 0 HA CYS A 2 -1.094 1.135 -3.599 1.00 73.13 H new ATOM 0 HB2 CYS A 2 -1.234 -0.414 -5.553 1.00 31.12 H new ATOM 0 HB3 CYS A 2 0.409 -0.004 -5.103 1.00 31.12 H new ATOM 35 N GLN A 3 -3.410 0.174 -3.524 1.00 43.41 N ATOM 36 CA GLN A 3 -4.770 -0.275 -3.254 1.00 73.24 C ATOM 37 C GLN A 3 -5.778 0.510 -4.087 1.00 52.12 C ATOM 38 O GLN A 3 -6.724 -0.058 -4.634 1.00 21.34 O ATOM 39 CB GLN A 3 -5.094 -0.126 -1.767 1.00 23.22 C ATOM 40 CG GLN A 3 -4.662 1.209 -1.181 1.00 74.31 C ATOM 41 CD GLN A 3 -5.035 1.352 0.281 1.00 14.22 C ATOM 42 OE1 GLN A 3 -4.288 0.939 1.168 1.00 44.20 O ATOM 43 NE2 GLN A 3 -6.197 1.940 0.541 1.00 13.31 N ATOM 0 H GLN A 3 -3.350 1.055 -4.034 1.00 43.41 H new ATOM 0 HA GLN A 3 -4.839 -1.327 -3.530 1.00 73.24 H new ATOM 0 HB2 GLN A 3 -6.168 -0.246 -1.624 1.00 23.22 H new ATOM 0 HB3 GLN A 3 -4.607 -0.930 -1.215 1.00 23.22 H new ATOM 0 HG2 GLN A 3 -3.583 1.317 -1.289 1.00 74.31 H new ATOM 0 HG3 GLN A 3 -5.122 2.017 -1.750 1.00 74.31 H new ATOM 0 HE21 GLN A 3 -6.785 2.268 -0.225 1.00 13.31 H new ATOM 0 HE22 GLN A 3 -6.501 2.064 1.507 1.00 13.31 H new ATOM 52 N TYR A 4 -5.570 1.819 -4.179 1.00 61.34 N ATOM 53 CA TYR A 4 -6.462 2.683 -4.943 1.00 71.33 C ATOM 54 C TYR A 4 -6.023 2.766 -6.402 1.00 3.11 C ATOM 55 O TYR A 4 -4.934 3.250 -6.707 1.00 65.44 O ATOM 56 CB TYR A 4 -6.499 4.083 -4.329 1.00 53.13 C ATOM 57 CG TYR A 4 -7.880 4.700 -4.311 1.00 23.21 C ATOM 58 CD1 TYR A 4 -8.644 4.775 -5.469 1.00 10.34 C ATOM 59 CD2 TYR A 4 -8.420 5.206 -3.135 1.00 50.00 C ATOM 60 CE1 TYR A 4 -9.905 5.339 -5.456 1.00 73.44 C ATOM 61 CE2 TYR A 4 -9.681 5.770 -3.113 1.00 71.31 C ATOM 62 CZ TYR A 4 -10.420 5.834 -4.276 1.00 45.23 C ATOM 63 OH TYR A 4 -11.676 6.395 -4.260 1.00 32.33 O ATOM 0 H TYR A 4 -4.791 2.305 -3.734 1.00 61.34 H new ATOM 0 HA TYR A 4 -7.462 2.252 -4.908 1.00 71.33 H new ATOM 0 HB2 TYR A 4 -6.119 4.033 -3.309 1.00 53.13 H new ATOM 0 HB3 TYR A 4 -5.827 4.734 -4.888 1.00 53.13 H new ATOM 0 HD1 TYR A 4 -8.246 4.386 -6.394 1.00 10.34 H new ATOM 0 HD2 TYR A 4 -7.844 5.158 -2.223 1.00 50.00 H new ATOM 0 HE1 TYR A 4 -10.485 5.392 -6.366 1.00 73.44 H new ATOM 0 HE2 TYR A 4 -10.086 6.159 -2.190 1.00 71.31 H new ATOM 0 HH TYR A 4 -11.889 6.694 -3.351 1.00 32.33 H new ATOM 73 N GLY A 5 -6.881 2.291 -7.300 1.00 24.02 N ATOM 74 CA GLY A 5 -6.565 2.321 -8.716 1.00 23.11 C ATOM 75 C GLY A 5 -5.578 1.241 -9.113 1.00 2.02 C ATOM 76 O GLY A 5 -4.843 1.391 -10.089 1.00 1.11 O ATOM 0 H GLY A 5 -7.789 1.886 -7.072 1.00 24.02 H new ATOM 0 HA2 GLY A 5 -7.482 2.200 -9.292 1.00 23.11 H new ATOM 0 HA3 GLY A 5 -6.153 3.297 -8.973 1.00 23.11 H new ATOM 80 N TRP A 6 -5.560 0.151 -8.354 1.00 45.22 N ATOM 81 CA TRP A 6 -4.653 -0.958 -8.631 1.00 54.35 C ATOM 82 C TRP A 6 -5.257 -2.281 -8.175 1.00 73.23 C ATOM 83 O TRP A 6 -5.341 -2.555 -6.978 1.00 43.14 O ATOM 84 CB TRP A 6 -3.309 -0.730 -7.938 1.00 72.31 C ATOM 85 CG TRP A 6 -2.525 0.406 -8.521 1.00 42.10 C ATOM 86 CD1 TRP A 6 -2.206 1.583 -7.905 1.00 70.34 C ATOM 87 CD2 TRP A 6 -1.962 0.474 -9.836 1.00 34.41 C ATOM 88 NE1 TRP A 6 -1.479 2.378 -8.759 1.00 33.24 N ATOM 89 CE2 TRP A 6 -1.316 1.720 -9.949 1.00 24.12 C ATOM 90 CE3 TRP A 6 -1.940 -0.398 -10.928 1.00 54.11 C ATOM 91 CZ2 TRP A 6 -0.657 2.114 -11.110 1.00 63.34 C ATOM 92 CZ3 TRP A 6 -1.286 -0.005 -12.080 1.00 74.43 C ATOM 93 CH2 TRP A 6 -0.651 1.241 -12.164 1.00 71.32 C ATOM 0 H TRP A 6 -6.162 0.011 -7.543 1.00 45.22 H new ATOM 0 HA TRP A 6 -4.494 -1.005 -9.708 1.00 54.35 H new ATOM 0 HB2 TRP A 6 -3.482 -0.537 -6.879 1.00 72.31 H new ATOM 0 HB3 TRP A 6 -2.716 -1.642 -8.002 1.00 72.31 H new ATOM 0 HD1 TRP A 6 -2.484 1.850 -6.896 1.00 70.34 H new ATOM 0 HE1 TRP A 6 -1.119 3.307 -8.542 1.00 33.24 H new ATOM 0 HE3 TRP A 6 -2.425 -1.361 -10.872 1.00 54.11 H new ATOM 0 HZ2 TRP A 6 -0.168 3.075 -11.177 1.00 63.34 H new ATOM 0 HZ3 TRP A 6 -1.264 -0.670 -12.931 1.00 74.43 H new ATOM 0 HH2 TRP A 6 -0.147 1.518 -13.078 1.00 71.32 H new ATOM 104 N GLN A 7 -5.676 -3.098 -9.136 1.00 75.03 N ATOM 105 CA GLN A 7 -6.273 -4.393 -8.831 1.00 71.02 C ATOM 106 C GLN A 7 -5.400 -5.531 -9.351 1.00 12.42 C ATOM 107 O GLN A 7 -4.272 -5.310 -9.788 1.00 63.44 O ATOM 108 CB GLN A 7 -7.673 -4.489 -9.440 1.00 60.53 C ATOM 109 CG GLN A 7 -7.671 -4.587 -10.957 1.00 60.43 C ATOM 110 CD GLN A 7 -9.052 -4.842 -11.528 1.00 14.35 C ATOM 111 OE1 GLN A 7 -9.231 -5.700 -12.392 1.00 34.21 O ATOM 112 NE2 GLN A 7 -10.039 -4.095 -11.045 1.00 41.14 N ATOM 0 H GLN A 7 -5.613 -2.886 -10.132 1.00 75.03 H new ATOM 0 HA GLN A 7 -6.349 -4.484 -7.747 1.00 71.02 H new ATOM 0 HB2 GLN A 7 -8.180 -5.362 -9.028 1.00 60.53 H new ATOM 0 HB3 GLN A 7 -8.251 -3.614 -9.141 1.00 60.53 H new ATOM 0 HG2 GLN A 7 -7.274 -3.663 -11.376 1.00 60.43 H new ATOM 0 HG3 GLN A 7 -7.001 -5.390 -11.264 1.00 60.43 H new ATOM 0 HE21 GLN A 7 -9.845 -3.395 -10.329 1.00 41.14 H new ATOM 0 HE22 GLN A 7 -10.990 -4.222 -11.390 1.00 41.14 H new ATOM 121 N GLY A 8 -5.931 -6.749 -9.299 1.00 2.33 N ATOM 122 CA GLY A 8 -5.186 -7.903 -9.767 1.00 10.12 C ATOM 123 C GLY A 8 -4.753 -8.812 -8.634 1.00 33.13 C ATOM 124 O GLY A 8 -4.970 -8.502 -7.461 1.00 72.15 O ATOM 0 H GLY A 8 -6.863 -6.957 -8.941 1.00 2.33 H new ATOM 0 HA2 GLY A 8 -5.800 -8.468 -10.468 1.00 10.12 H new ATOM 0 HA3 GLY A 8 -4.306 -7.566 -10.315 1.00 10.12 H new ATOM 128 N LEU A 9 -4.141 -9.938 -8.982 1.00 72.41 N ATOM 129 CA LEU A 9 -3.678 -10.897 -7.985 1.00 60.41 C ATOM 130 C LEU A 9 -2.817 -10.212 -6.929 1.00 62.01 C ATOM 131 O LEU A 9 -2.835 -10.590 -5.758 1.00 22.44 O ATOM 132 CB LEU A 9 -2.884 -12.019 -8.658 1.00 12.23 C ATOM 133 CG LEU A 9 -2.470 -13.182 -7.756 1.00 34.31 C ATOM 134 CD1 LEU A 9 -3.668 -14.065 -7.439 1.00 40.54 C ATOM 135 CD2 LEU A 9 -1.364 -13.997 -8.410 1.00 42.40 C ATOM 0 H LEU A 9 -3.954 -10.210 -9.947 1.00 72.41 H new ATOM 0 HA LEU A 9 -4.552 -11.323 -7.493 1.00 60.41 H new ATOM 0 HB2 LEU A 9 -3.480 -12.417 -9.479 1.00 12.23 H new ATOM 0 HB3 LEU A 9 -1.984 -11.588 -9.097 1.00 12.23 H new ATOM 0 HG LEU A 9 -2.088 -12.773 -6.821 1.00 34.31 H new ATOM 0 HD11 LEU A 9 -3.354 -14.887 -6.796 1.00 40.54 H new ATOM 0 HD12 LEU A 9 -4.429 -13.476 -6.928 1.00 40.54 H new ATOM 0 HD13 LEU A 9 -4.080 -14.466 -8.365 1.00 40.54 H new ATOM 0 HD21 LEU A 9 -1.082 -14.820 -7.754 1.00 42.40 H new ATOM 0 HD22 LEU A 9 -1.719 -14.396 -9.360 1.00 42.40 H new ATOM 0 HD23 LEU A 9 -0.497 -13.360 -8.585 1.00 42.40 H new ATOM 147 N TYR A 10 -2.065 -9.201 -7.351 1.00 75.11 N ATOM 148 CA TYR A 10 -1.197 -8.463 -6.442 1.00 12.41 C ATOM 149 C TYR A 10 -1.308 -6.960 -6.683 1.00 33.25 C ATOM 150 O TYR A 10 -1.918 -6.236 -5.895 1.00 34.52 O ATOM 151 CB TYR A 10 0.255 -8.912 -6.613 1.00 10.34 C ATOM 152 CG TYR A 10 0.588 -10.183 -5.865 1.00 15.03 C ATOM 153 CD1 TYR A 10 0.405 -11.427 -6.455 1.00 62.44 C ATOM 154 CD2 TYR A 10 1.083 -10.140 -4.567 1.00 70.14 C ATOM 155 CE1 TYR A 10 0.707 -12.592 -5.776 1.00 10.21 C ATOM 156 CE2 TYR A 10 1.389 -11.299 -3.881 1.00 32.11 C ATOM 157 CZ TYR A 10 1.199 -12.522 -4.489 1.00 71.42 C ATOM 158 OH TYR A 10 1.501 -13.679 -3.808 1.00 61.31 O ATOM 0 H TYR A 10 -2.039 -8.874 -8.317 1.00 75.11 H new ATOM 0 HA TYR A 10 -1.518 -8.674 -5.422 1.00 12.41 H new ATOM 0 HB2 TYR A 10 0.458 -9.061 -7.674 1.00 10.34 H new ATOM 0 HB3 TYR A 10 0.916 -8.115 -6.271 1.00 10.34 H new ATOM 0 HD1 TYR A 10 0.020 -11.485 -7.462 1.00 62.44 H new ATOM 0 HD2 TYR A 10 1.231 -9.184 -4.087 1.00 70.14 H new ATOM 0 HE1 TYR A 10 0.559 -13.551 -6.250 1.00 10.21 H new ATOM 0 HE2 TYR A 10 1.775 -11.248 -2.874 1.00 32.11 H new ATOM 0 HH TYR A 10 1.837 -13.455 -2.915 1.00 61.31 H new ATOM 168 N CYS A 11 -0.714 -6.498 -7.778 1.00 15.55 N ATOM 169 CA CYS A 11 -0.745 -5.082 -8.125 1.00 13.02 C ATOM 170 C CYS A 11 -0.005 -4.827 -9.435 1.00 13.02 C ATOM 171 O CYS A 11 1.196 -4.557 -9.439 1.00 12.32 O ATOM 172 CB CYS A 11 -0.123 -4.247 -7.004 1.00 12.20 C ATOM 173 SG CYS A 11 -1.315 -3.202 -6.106 1.00 31.22 S ATOM 0 H CYS A 11 -0.205 -7.083 -8.440 1.00 15.55 H new ATOM 0 HA CYS A 11 -1.787 -4.787 -8.253 1.00 13.02 H new ATOM 0 HB2 CYS A 11 0.364 -4.916 -6.295 1.00 12.20 H new ATOM 0 HB3 CYS A 11 0.654 -3.611 -7.428 1.00 12.20 H new ATOM 178 N ASP A 12 -0.731 -4.915 -10.544 1.00 42.21 N ATOM 179 CA ASP A 12 -0.144 -4.692 -11.861 1.00 34.43 C ATOM 180 C ASP A 12 -1.228 -4.426 -12.900 1.00 55.14 C ATOM 181 O ASP A 12 -1.218 -5.005 -13.987 1.00 32.33 O ATOM 182 CB ASP A 12 0.695 -5.900 -12.279 1.00 61.43 C ATOM 183 CG ASP A 12 1.637 -5.582 -13.424 1.00 74.42 C ATOM 184 OD1 ASP A 12 1.614 -4.432 -13.909 1.00 51.34 O ATOM 185 OD2 ASP A 12 2.397 -6.484 -13.834 1.00 51.15 O ATOM 0 H ASP A 12 -1.726 -5.139 -10.558 1.00 42.21 H new ATOM 0 HA ASP A 12 0.500 -3.815 -11.802 1.00 34.43 H new ATOM 0 HB2 ASP A 12 1.273 -6.251 -11.424 1.00 61.43 H new ATOM 0 HB3 ASP A 12 0.033 -6.715 -12.572 1.00 61.43 H new ATOM 190 N LYS A 13 -2.164 -3.546 -12.560 1.00 30.01 N ATOM 191 CA LYS A 13 -3.256 -3.202 -13.463 1.00 1.53 C ATOM 192 C LYS A 13 -4.008 -1.972 -12.963 1.00 22.10 C ATOM 193 O LYS A 13 -4.453 -1.928 -11.816 1.00 2.34 O ATOM 194 CB LYS A 13 -4.221 -4.381 -13.602 1.00 51.12 C ATOM 195 CG LYS A 13 -4.027 -5.178 -14.881 1.00 1.15 C ATOM 196 CD LYS A 13 -5.332 -5.790 -15.360 1.00 34.22 C ATOM 197 CE LYS A 13 -5.630 -7.099 -14.644 1.00 14.54 C ATOM 198 NZ LYS A 13 -6.708 -7.870 -15.323 1.00 13.42 N ATOM 0 H LYS A 13 -2.188 -3.058 -11.665 1.00 30.01 H new ATOM 0 HA LYS A 13 -2.829 -2.973 -14.439 1.00 1.53 H new ATOM 0 HB2 LYS A 13 -4.095 -5.045 -12.747 1.00 51.12 H new ATOM 0 HB3 LYS A 13 -5.245 -4.008 -13.568 1.00 51.12 H new ATOM 0 HG2 LYS A 13 -3.622 -4.529 -15.657 1.00 1.15 H new ATOM 0 HG3 LYS A 13 -3.295 -5.967 -14.711 1.00 1.15 H new ATOM 0 HD2 LYS A 13 -6.148 -5.088 -15.191 1.00 34.22 H new ATOM 0 HD3 LYS A 13 -5.280 -5.965 -16.435 1.00 34.22 H new ATOM 0 HE2 LYS A 13 -4.724 -7.703 -14.600 1.00 14.54 H new ATOM 0 HE3 LYS A 13 -5.925 -6.891 -13.615 1.00 14.54 H new ATOM 0 HZ1 LYS A 13 -6.881 -8.755 -14.805 1.00 13.42 H new ATOM 0 HZ2 LYS A 13 -7.580 -7.304 -15.343 1.00 13.42 H new ATOM 0 HZ3 LYS A 13 -6.417 -8.091 -16.297 1.00 13.42 H new ATOM 212 N CYS A 14 -4.147 -0.976 -13.831 1.00 75.14 N ATOM 213 CA CYS A 14 -4.846 0.254 -13.479 1.00 74.12 C ATOM 214 C CYS A 14 -6.297 0.210 -13.952 1.00 45.15 C ATOM 215 O CYS A 14 -6.912 1.248 -14.196 1.00 12.42 O ATOM 216 CB CYS A 14 -4.135 1.462 -14.091 1.00 11.52 C ATOM 217 SG CYS A 14 -4.330 1.604 -15.897 1.00 3.45 S ATOM 0 H CYS A 14 -3.784 -0.997 -14.784 1.00 75.14 H new ATOM 0 HA CYS A 14 -4.839 0.348 -12.393 1.00 74.12 H new ATOM 0 HB2 CYS A 14 -4.516 2.370 -13.623 1.00 11.52 H new ATOM 0 HB3 CYS A 14 -3.073 1.403 -13.855 1.00 11.52 H new ATOM 222 N ILE A 15 -6.835 -0.998 -14.080 1.00 51.22 N ATOM 223 CA ILE A 15 -8.212 -1.177 -14.523 1.00 13.24 C ATOM 224 C ILE A 15 -8.478 -0.415 -15.816 1.00 45.54 C ATOM 225 O ILE A 15 -9.088 0.655 -15.822 1.00 61.32 O ATOM 226 CB ILE A 15 -9.214 -0.709 -13.450 1.00 5.01 C ATOM 227 CG1 ILE A 15 -8.633 -0.925 -12.051 1.00 35.53 C ATOM 228 CG2 ILE A 15 -10.535 -1.447 -13.601 1.00 53.13 C ATOM 229 CD1 ILE A 15 -9.590 -0.560 -10.937 1.00 5.30 C ATOM 0 H ILE A 15 -6.339 -1.867 -13.883 1.00 51.22 H new ATOM 0 HA ILE A 15 -8.350 -2.244 -14.698 1.00 13.24 H new ATOM 0 HB ILE A 15 -9.399 0.357 -13.586 1.00 5.01 H new ATOM 0 HG12 ILE A 15 -8.345 -1.971 -11.943 1.00 35.53 H new ATOM 0 HG13 ILE A 15 -7.725 -0.332 -11.948 1.00 35.53 H new ATOM 0 HG21 ILE A 15 -11.232 -1.105 -12.836 1.00 53.13 H new ATOM 0 HG22 ILE A 15 -10.953 -1.247 -14.588 1.00 53.13 H new ATOM 0 HG23 ILE A 15 -10.368 -2.518 -13.488 1.00 53.13 H new ATOM 0 HD11 ILE A 15 -9.112 -0.738 -9.974 1.00 5.30 H new ATOM 0 HD12 ILE A 15 -9.859 0.493 -11.019 1.00 5.30 H new ATOM 0 HD13 ILE A 15 -10.489 -1.172 -11.015 1.00 5.30 H new ATOM 241 N PRO A 16 -8.010 -0.977 -16.941 1.00 10.22 N ATOM 242 CA PRO A 16 -8.187 -0.368 -18.263 1.00 23.42 C ATOM 243 C PRO A 16 -9.638 -0.408 -18.730 1.00 2.11 C ATOM 244 O PRO A 16 -10.050 0.388 -19.575 1.00 35.45 O ATOM 245 CB PRO A 16 -7.309 -1.233 -19.171 1.00 42.33 C ATOM 246 CG PRO A 16 -7.232 -2.551 -18.481 1.00 41.21 C ATOM 247 CD PRO A 16 -7.273 -2.250 -17.008 1.00 75.14 C ATOM 0 HA PRO A 16 -7.917 0.688 -18.265 1.00 23.42 H new ATOM 0 HB2 PRO A 16 -7.745 -1.332 -20.165 1.00 42.33 H new ATOM 0 HB3 PRO A 16 -6.319 -0.795 -19.299 1.00 42.33 H new ATOM 0 HG2 PRO A 16 -8.064 -3.193 -18.772 1.00 41.21 H new ATOM 0 HG3 PRO A 16 -6.315 -3.078 -18.746 1.00 41.21 H new ATOM 0 HD2 PRO A 16 -7.780 -3.038 -16.451 1.00 75.14 H new ATOM 0 HD3 PRO A 16 -6.271 -2.157 -16.589 1.00 75.14 H new ATOM 255 N HIS A 17 -10.408 -1.338 -18.175 1.00 32.21 N ATOM 256 CA HIS A 17 -11.815 -1.480 -18.534 1.00 63.24 C ATOM 257 C HIS A 17 -12.524 -0.130 -18.497 1.00 31.03 C ATOM 258 O HIS A 17 -13.009 0.372 -19.511 1.00 2.42 O ATOM 259 CB HIS A 17 -12.508 -2.461 -17.588 1.00 53.41 C ATOM 260 CG HIS A 17 -12.757 -3.806 -18.197 1.00 33.12 C ATOM 261 ND1 HIS A 17 -13.830 -4.601 -17.852 1.00 71.14 N ATOM 262 CD2 HIS A 17 -12.066 -4.495 -19.134 1.00 62.52 C ATOM 263 CE1 HIS A 17 -13.787 -5.722 -18.550 1.00 43.12 C ATOM 264 NE2 HIS A 17 -12.726 -5.683 -19.336 1.00 42.31 N ATOM 0 H HIS A 17 -10.082 -2.005 -17.475 1.00 32.21 H new ATOM 0 HA HIS A 17 -11.868 -1.870 -19.551 1.00 63.24 H new ATOM 0 HB2 HIS A 17 -11.897 -2.584 -16.694 1.00 53.41 H new ATOM 0 HB3 HIS A 17 -13.459 -2.034 -17.268 1.00 53.41 H new ATOM 0 HD2 HIS A 17 -11.163 -4.171 -19.631 1.00 62.52 H new ATOM 0 HE1 HIS A 17 -14.498 -6.532 -18.488 1.00 43.12 H new ATOM 0 HE2 HIS A 17 -12.443 -6.416 -19.987 1.00 42.31 H new ATOM 272 N PRO A 18 -12.588 0.472 -17.300 1.00 12.21 N ATOM 273 CA PRO A 18 -13.237 1.772 -17.101 1.00 63.23 C ATOM 274 C PRO A 18 -12.456 2.913 -17.743 1.00 42.44 C ATOM 275 O PRO A 18 -11.681 3.599 -17.078 1.00 42.43 O ATOM 276 CB PRO A 18 -13.258 1.929 -15.579 1.00 33.52 C ATOM 277 CG PRO A 18 -12.125 1.091 -15.096 1.00 32.44 C ATOM 278 CD PRO A 18 -12.032 -0.069 -16.048 1.00 50.04 C ATOM 0 HA PRO A 18 -14.225 1.809 -17.560 1.00 63.23 H new ATOM 0 HB2 PRO A 18 -13.132 2.972 -15.287 1.00 33.52 H new ATOM 0 HB3 PRO A 18 -14.206 1.593 -15.159 1.00 33.52 H new ATOM 0 HG2 PRO A 18 -11.196 1.661 -15.083 1.00 32.44 H new ATOM 0 HG3 PRO A 18 -12.301 0.746 -14.077 1.00 32.44 H new ATOM 0 HD2 PRO A 18 -11.002 -0.402 -16.176 1.00 50.04 H new ATOM 0 HD3 PRO A 18 -12.602 -0.927 -15.693 1.00 50.04 H new ATOM 286 N GLY A 19 -12.666 3.112 -19.041 1.00 62.23 N ATOM 287 CA GLY A 19 -11.974 4.172 -19.751 1.00 72.11 C ATOM 288 C GLY A 19 -11.326 3.685 -21.032 1.00 52.20 C ATOM 289 O GLY A 19 -11.003 4.481 -21.914 1.00 63.14 O ATOM 0 H GLY A 19 -13.303 2.558 -19.613 1.00 62.23 H new ATOM 0 HA2 GLY A 19 -12.680 4.969 -19.985 1.00 72.11 H new ATOM 0 HA3 GLY A 19 -11.211 4.602 -19.102 1.00 72.11 H new ATOM 293 N CYS A 20 -11.134 2.374 -21.135 1.00 1.41 N ATOM 294 CA CYS A 20 -10.518 1.782 -22.316 1.00 31.30 C ATOM 295 C CYS A 20 -11.060 0.377 -22.565 1.00 23.01 C ATOM 296 O CYS A 20 -11.910 -0.113 -21.821 1.00 64.44 O ATOM 297 CB CYS A 20 -8.998 1.733 -22.154 1.00 25.43 C ATOM 298 SG CYS A 20 -8.113 3.066 -23.025 1.00 14.14 S ATOM 0 H CYS A 20 -11.396 1.701 -20.414 1.00 1.41 H new ATOM 0 HA CYS A 20 -10.765 2.406 -23.175 1.00 31.30 H new ATOM 0 HB2 CYS A 20 -8.755 1.783 -21.093 1.00 25.43 H new ATOM 0 HB3 CYS A 20 -8.635 0.772 -22.519 1.00 25.43 H new ATOM 303 N VAL A 21 -10.561 -0.266 -23.616 1.00 52.23 N ATOM 304 CA VAL A 21 -10.993 -1.614 -23.963 1.00 72.42 C ATOM 305 C VAL A 21 -9.822 -2.590 -23.938 1.00 32.34 C ATOM 306 O VAL A 21 -9.919 -3.678 -23.369 1.00 20.31 O ATOM 307 CB VAL A 21 -11.649 -1.653 -25.356 1.00 43.35 C ATOM 308 CG1 VAL A 21 -12.245 -3.025 -25.629 1.00 32.34 C ATOM 309 CG2 VAL A 21 -12.709 -0.568 -25.476 1.00 21.40 C ATOM 0 H VAL A 21 -9.857 0.125 -24.242 1.00 52.23 H new ATOM 0 HA VAL A 21 -11.728 -1.912 -23.215 1.00 72.42 H new ATOM 0 HB VAL A 21 -10.880 -1.463 -26.105 1.00 43.35 H new ATOM 0 HG11 VAL A 21 -12.704 -3.032 -26.618 1.00 32.34 H new ATOM 0 HG12 VAL A 21 -11.458 -3.778 -25.588 1.00 32.34 H new ATOM 0 HG13 VAL A 21 -13.001 -3.249 -24.877 1.00 32.34 H new ATOM 0 HG21 VAL A 21 -13.162 -0.610 -26.466 1.00 21.40 H new ATOM 0 HG22 VAL A 21 -13.477 -0.724 -24.719 1.00 21.40 H new ATOM 0 HG23 VAL A 21 -12.248 0.409 -25.329 1.00 21.40 H new ATOM 319 N HIS A 22 -8.715 -2.194 -24.557 1.00 41.11 N ATOM 320 CA HIS A 22 -7.523 -3.033 -24.605 1.00 31.45 C ATOM 321 C HIS A 22 -6.258 -2.186 -24.513 1.00 24.11 C ATOM 322 O HIS A 22 -6.322 -0.958 -24.487 1.00 44.24 O ATOM 323 CB HIS A 22 -7.506 -3.859 -25.891 1.00 70.03 C ATOM 324 CG HIS A 22 -8.756 -4.655 -26.109 1.00 51.20 C ATOM 325 ND1 HIS A 22 -9.131 -5.704 -25.297 1.00 32.11 N ATOM 326 CD2 HIS A 22 -9.720 -4.549 -27.053 1.00 50.53 C ATOM 327 CE1 HIS A 22 -10.271 -6.210 -25.733 1.00 61.02 C ATOM 328 NE2 HIS A 22 -10.650 -5.526 -26.798 1.00 22.31 N ATOM 0 H HIS A 22 -8.618 -1.297 -25.033 1.00 41.11 H new ATOM 0 HA HIS A 22 -7.550 -3.708 -23.750 1.00 31.45 H new ATOM 0 HB2 HIS A 22 -7.358 -3.191 -26.740 1.00 70.03 H new ATOM 0 HB3 HIS A 22 -6.653 -4.537 -25.866 1.00 70.03 H new ATOM 0 HD2 HIS A 22 -9.752 -3.829 -27.858 1.00 50.53 H new ATOM 0 HE1 HIS A 22 -10.803 -7.041 -25.294 1.00 61.02 H new ATOM 0 HE2 HIS A 22 -11.496 -5.696 -27.342 1.00 22.31 H new ATOM 336 N GLY A 23 -5.108 -2.852 -24.463 1.00 4.30 N ATOM 337 CA GLY A 23 -3.844 -2.144 -24.374 1.00 0.43 C ATOM 338 C GLY A 23 -3.155 -2.353 -23.040 1.00 63.51 C ATOM 339 O GLY A 23 -3.237 -3.434 -22.455 1.00 0.32 O ATOM 0 H GLY A 23 -5.029 -3.869 -24.483 1.00 4.30 H new ATOM 0 HA2 GLY A 23 -3.186 -2.479 -25.176 1.00 0.43 H new ATOM 0 HA3 GLY A 23 -4.016 -1.079 -24.528 1.00 0.43 H new ATOM 343 N ILE A 24 -2.472 -1.320 -22.560 1.00 12.35 N ATOM 344 CA ILE A 24 -1.766 -1.397 -21.287 1.00 45.30 C ATOM 345 C ILE A 24 -1.767 -0.048 -20.575 1.00 34.32 C ATOM 346 O ILE A 24 -2.416 0.900 -21.018 1.00 71.33 O ATOM 347 CB ILE A 24 -0.310 -1.861 -21.479 1.00 23.33 C ATOM 348 CG1 ILE A 24 0.493 -0.799 -22.233 1.00 14.22 C ATOM 349 CG2 ILE A 24 -0.271 -3.188 -22.221 1.00 62.54 C ATOM 350 CD1 ILE A 24 1.649 -0.237 -21.436 1.00 43.14 C ATOM 0 H ILE A 24 -2.392 -0.420 -23.033 1.00 12.35 H new ATOM 0 HA ILE A 24 -2.295 -2.128 -20.676 1.00 45.30 H new ATOM 0 HB ILE A 24 0.143 -2.002 -20.498 1.00 23.33 H new ATOM 0 HG12 ILE A 24 0.876 -1.233 -23.157 1.00 14.22 H new ATOM 0 HG13 ILE A 24 -0.173 0.016 -22.516 1.00 14.22 H new ATOM 0 HG21 ILE A 24 0.765 -3.503 -22.349 1.00 62.54 H new ATOM 0 HG22 ILE A 24 -0.811 -3.941 -21.648 1.00 62.54 H new ATOM 0 HG23 ILE A 24 -0.739 -3.072 -23.199 1.00 62.54 H new ATOM 0 HD11 ILE A 24 2.173 0.510 -22.032 1.00 43.14 H new ATOM 0 HD12 ILE A 24 1.271 0.226 -20.525 1.00 43.14 H new ATOM 0 HD13 ILE A 24 2.337 -1.042 -21.176 1.00 43.14 H new ATOM 362 N CYS A 25 -1.036 0.031 -19.468 1.00 44.25 N ATOM 363 CA CYS A 25 -0.951 1.264 -18.694 1.00 63.52 C ATOM 364 C CYS A 25 0.061 1.125 -17.560 1.00 63.14 C ATOM 365 O CYS A 25 0.288 0.030 -17.047 1.00 73.04 O ATOM 366 CB CYS A 25 -2.323 1.629 -18.126 1.00 32.15 C ATOM 367 SG CYS A 25 -2.881 0.543 -16.773 1.00 43.30 S ATOM 0 H CYS A 25 -0.494 -0.744 -19.087 1.00 44.25 H new ATOM 0 HA CYS A 25 -0.617 2.060 -19.360 1.00 63.52 H new ATOM 0 HB2 CYS A 25 -2.293 2.657 -17.764 1.00 32.15 H new ATOM 0 HB3 CYS A 25 -3.058 1.596 -18.930 1.00 32.15 H new ATOM 372 N ASN A 26 0.666 2.244 -17.175 1.00 25.42 N ATOM 373 CA ASN A 26 1.655 2.247 -16.102 1.00 55.41 C ATOM 374 C ASN A 26 1.172 3.084 -14.921 1.00 40.00 C ATOM 375 O ASN A 26 1.576 2.856 -13.781 1.00 53.52 O ATOM 376 CB ASN A 26 2.991 2.789 -16.613 1.00 51.43 C ATOM 377 CG ASN A 26 4.077 2.742 -15.556 1.00 32.32 C ATOM 378 OD1 ASN A 26 4.430 1.671 -15.061 1.00 44.22 O ATOM 379 ND2 ASN A 26 4.611 3.905 -15.204 1.00 2.21 N ATOM 0 H ASN A 26 0.489 3.159 -17.589 1.00 25.42 H new ATOM 0 HA ASN A 26 1.793 1.220 -15.765 1.00 55.41 H new ATOM 0 HB2 ASN A 26 3.307 2.210 -17.480 1.00 51.43 H new ATOM 0 HB3 ASN A 26 2.858 3.818 -16.948 1.00 51.43 H new ATOM 0 HD21 ASN A 26 5.345 3.936 -14.497 1.00 2.21 H new ATOM 0 HD22 ASN A 26 4.287 4.768 -15.641 1.00 2.21 H new ATOM 386 N GLU A 27 0.306 4.052 -15.203 1.00 54.02 N ATOM 387 CA GLU A 27 -0.231 4.922 -14.164 1.00 15.42 C ATOM 388 C GLU A 27 -1.703 4.613 -13.902 1.00 3.31 C ATOM 389 O GLU A 27 -2.392 4.007 -14.723 1.00 5.21 O ATOM 390 CB GLU A 27 -0.071 6.391 -14.564 1.00 21.43 C ATOM 391 CG GLU A 27 1.146 7.060 -13.947 1.00 34.14 C ATOM 392 CD GLU A 27 1.278 8.515 -14.350 1.00 43.55 C ATOM 393 OE1 GLU A 27 0.332 9.290 -14.099 1.00 2.35 O ATOM 394 OE2 GLU A 27 2.329 8.879 -14.919 1.00 4.44 O ATOM 0 H GLU A 27 -0.038 4.253 -16.142 1.00 54.02 H new ATOM 0 HA GLU A 27 0.330 4.739 -13.248 1.00 15.42 H new ATOM 0 HB2 GLU A 27 -0.001 6.458 -15.650 1.00 21.43 H new ATOM 0 HB3 GLU A 27 -0.966 6.939 -14.268 1.00 21.43 H new ATOM 0 HG2 GLU A 27 1.082 6.992 -12.861 1.00 34.14 H new ATOM 0 HG3 GLU A 27 2.044 6.521 -14.248 1.00 34.14 H new ATOM 401 N PRO A 28 -2.197 5.039 -12.730 1.00 23.23 N ATOM 402 CA PRO A 28 -3.590 4.819 -12.331 1.00 52.24 C ATOM 403 C PRO A 28 -4.567 5.650 -13.156 1.00 42.44 C ATOM 404 O PRO A 28 -4.402 6.863 -13.294 1.00 35.35 O ATOM 405 CB PRO A 28 -3.615 5.263 -10.867 1.00 3.13 C ATOM 406 CG PRO A 28 -2.494 6.238 -10.748 1.00 34.14 C ATOM 407 CD PRO A 28 -1.433 5.768 -11.703 1.00 61.41 C ATOM 0 HA PRO A 28 -3.898 3.784 -12.482 1.00 52.24 H new ATOM 0 HB2 PRO A 28 -4.569 5.723 -10.609 1.00 3.13 H new ATOM 0 HB3 PRO A 28 -3.477 4.417 -10.194 1.00 3.13 H new ATOM 0 HG2 PRO A 28 -2.825 7.246 -10.998 1.00 34.14 H new ATOM 0 HG3 PRO A 28 -2.113 6.272 -9.727 1.00 34.14 H new ATOM 0 HD2 PRO A 28 -0.879 6.603 -12.132 1.00 61.41 H new ATOM 0 HD3 PRO A 28 -0.706 5.123 -11.210 1.00 61.41 H new ATOM 415 N TRP A 29 -5.582 4.992 -13.703 1.00 32.43 N ATOM 416 CA TRP A 29 -6.586 5.671 -14.514 1.00 43.12 C ATOM 417 C TRP A 29 -5.949 6.318 -15.739 1.00 64.53 C ATOM 418 O TRP A 29 -5.867 7.542 -15.833 1.00 74.14 O ATOM 419 CB TRP A 29 -7.312 6.730 -13.683 1.00 1.00 C ATOM 420 CG TRP A 29 -7.753 6.231 -12.340 1.00 43.50 C ATOM 421 CD1 TRP A 29 -7.559 6.844 -11.135 1.00 33.44 C ATOM 422 CD2 TRP A 29 -8.459 5.017 -12.067 1.00 33.34 C ATOM 423 NE1 TRP A 29 -8.103 6.082 -10.128 1.00 51.32 N ATOM 424 CE2 TRP A 29 -8.662 4.957 -10.674 1.00 1.12 C ATOM 425 CE3 TRP A 29 -8.942 3.975 -12.863 1.00 34.45 C ATOM 426 CZ2 TRP A 29 -9.325 3.896 -10.063 1.00 51.02 C ATOM 427 CZ3 TRP A 29 -9.600 2.922 -12.255 1.00 11.21 C ATOM 428 CH2 TRP A 29 -9.787 2.889 -10.867 1.00 14.44 C ATOM 0 H TRP A 29 -5.732 3.988 -13.600 1.00 32.43 H new ATOM 0 HA TRP A 29 -7.307 4.927 -14.852 1.00 43.12 H new ATOM 0 HB2 TRP A 29 -6.654 7.588 -13.546 1.00 1.00 H new ATOM 0 HB3 TRP A 29 -8.183 7.082 -14.236 1.00 1.00 H new ATOM 0 HD1 TRP A 29 -7.053 7.788 -10.994 1.00 33.44 H new ATOM 0 HE1 TRP A 29 -8.092 6.316 -9.135 1.00 51.32 H new ATOM 0 HE3 TRP A 29 -8.804 3.992 -13.934 1.00 34.45 H new ATOM 0 HZ2 TRP A 29 -9.470 3.868 -8.993 1.00 51.02 H new ATOM 0 HZ3 TRP A 29 -9.976 2.111 -12.861 1.00 11.21 H new ATOM 0 HH2 TRP A 29 -10.306 2.053 -10.423 1.00 14.44 H new ATOM 439 N GLN A 30 -5.499 5.487 -16.675 1.00 2.33 N ATOM 440 CA GLN A 30 -4.868 5.980 -17.894 1.00 15.24 C ATOM 441 C GLN A 30 -5.163 5.056 -19.071 1.00 14.42 C ATOM 442 O GLN A 30 -5.773 3.999 -18.906 1.00 65.13 O ATOM 443 CB GLN A 30 -3.357 6.107 -17.696 1.00 0.11 C ATOM 444 CG GLN A 30 -2.887 7.539 -17.499 1.00 14.50 C ATOM 445 CD GLN A 30 -1.640 7.860 -18.298 1.00 63.33 C ATOM 446 OE1 GLN A 30 -0.523 7.556 -17.877 1.00 33.32 O ATOM 447 NE2 GLN A 30 -1.823 8.477 -19.460 1.00 25.22 N ATOM 0 H GLN A 30 -5.560 4.471 -16.612 1.00 2.33 H new ATOM 0 HA GLN A 30 -5.282 6.964 -18.115 1.00 15.24 H new ATOM 0 HB2 GLN A 30 -3.061 5.514 -16.830 1.00 0.11 H new ATOM 0 HB3 GLN A 30 -2.849 5.682 -18.562 1.00 0.11 H new ATOM 0 HG2 GLN A 30 -3.685 8.222 -17.789 1.00 14.50 H new ATOM 0 HG3 GLN A 30 -2.690 7.710 -16.441 1.00 14.50 H new ATOM 0 HE21 GLN A 30 -2.766 8.710 -19.771 1.00 25.22 H new ATOM 0 HE22 GLN A 30 -1.020 8.717 -20.042 1.00 25.22 H new ATOM 456 N CYS A 31 -4.728 5.462 -20.259 1.00 1.43 N ATOM 457 CA CYS A 31 -4.945 4.672 -21.464 1.00 55.45 C ATOM 458 C CYS A 31 -3.711 4.698 -22.362 1.00 15.32 C ATOM 459 O CYS A 31 -3.317 5.752 -22.864 1.00 75.33 O ATOM 460 CB CYS A 31 -6.159 5.199 -22.233 1.00 13.25 C ATOM 461 SG CYS A 31 -7.752 4.527 -21.658 1.00 21.02 S ATOM 0 H CYS A 31 -4.223 6.335 -20.413 1.00 1.43 H new ATOM 0 HA CYS A 31 -5.132 3.641 -21.163 1.00 55.45 H new ATOM 0 HB2 CYS A 31 -6.184 6.286 -22.151 1.00 13.25 H new ATOM 0 HB3 CYS A 31 -6.037 4.962 -23.290 1.00 13.25 H new ATOM 466 N LEU A 32 -3.106 3.533 -22.559 1.00 22.40 N ATOM 467 CA LEU A 32 -1.916 3.420 -23.396 1.00 54.31 C ATOM 468 C LEU A 32 -2.092 2.331 -24.449 1.00 75.02 C ATOM 469 O LEU A 32 -2.210 1.150 -24.122 1.00 73.42 O ATOM 470 CB LEU A 32 -0.689 3.119 -22.535 1.00 2.05 C ATOM 471 CG LEU A 32 -0.425 4.087 -21.380 1.00 71.42 C ATOM 472 CD1 LEU A 32 0.877 3.736 -20.677 1.00 12.03 C ATOM 473 CD2 LEU A 32 -0.391 5.522 -21.885 1.00 32.14 C ATOM 0 H LEU A 32 -3.419 2.652 -22.151 1.00 22.40 H new ATOM 0 HA LEU A 32 -1.769 4.372 -23.906 1.00 54.31 H new ATOM 0 HB2 LEU A 32 -0.796 2.115 -22.124 1.00 2.05 H new ATOM 0 HB3 LEU A 32 0.189 3.107 -23.181 1.00 2.05 H new ATOM 0 HG LEU A 32 -1.239 3.995 -20.660 1.00 71.42 H new ATOM 0 HD11 LEU A 32 1.048 4.435 -19.858 1.00 12.03 H new ATOM 0 HD12 LEU A 32 0.815 2.722 -20.281 1.00 12.03 H new ATOM 0 HD13 LEU A 32 1.702 3.799 -21.387 1.00 12.03 H new ATOM 0 HD21 LEU A 32 -0.202 6.197 -21.050 1.00 32.14 H new ATOM 0 HD22 LEU A 32 0.402 5.629 -22.625 1.00 32.14 H new ATOM 0 HD23 LEU A 32 -1.349 5.770 -22.342 1.00 32.14 H new ATOM 485 N CYS A 33 -2.107 2.736 -25.715 1.00 34.42 N ATOM 486 CA CYS A 33 -2.267 1.795 -26.817 1.00 71.10 C ATOM 487 C CYS A 33 -1.322 2.137 -27.965 1.00 52.34 C ATOM 488 O CYS A 33 -0.515 3.061 -27.864 1.00 34.34 O ATOM 489 CB CYS A 33 -3.714 1.800 -27.314 1.00 31.01 C ATOM 490 SG CYS A 33 -4.308 3.434 -27.857 1.00 50.21 S ATOM 0 H CYS A 33 -2.010 3.710 -26.003 1.00 34.42 H new ATOM 0 HA CYS A 33 -2.020 0.799 -26.450 1.00 71.10 H new ATOM 0 HB2 CYS A 33 -3.804 1.098 -28.143 1.00 31.01 H new ATOM 0 HB3 CYS A 33 -4.362 1.436 -26.517 1.00 31.01 H new ATOM 495 N GLU A 34 -1.430 1.386 -29.057 1.00 2.01 N ATOM 496 CA GLU A 34 -0.585 1.610 -30.224 1.00 4.01 C ATOM 497 C GLU A 34 -1.155 2.718 -31.104 1.00 41.41 C ATOM 498 O GLU A 34 -2.183 3.315 -30.783 1.00 52.44 O ATOM 499 CB GLU A 34 -0.445 0.320 -31.035 1.00 50.33 C ATOM 500 CG GLU A 34 0.975 -0.217 -31.085 1.00 45.33 C ATOM 501 CD GLU A 34 1.073 -1.654 -30.611 1.00 52.15 C ATOM 502 OE1 GLU A 34 0.657 -1.930 -29.467 1.00 12.13 O ATOM 503 OE2 GLU A 34 1.565 -2.502 -31.385 1.00 31.04 O ATOM 0 H GLU A 34 -2.094 0.618 -29.158 1.00 2.01 H new ATOM 0 HA GLU A 34 0.400 1.919 -29.874 1.00 4.01 H new ATOM 0 HB2 GLU A 34 -1.097 -0.441 -30.607 1.00 50.33 H new ATOM 0 HB3 GLU A 34 -0.792 0.501 -32.052 1.00 50.33 H new ATOM 0 HG2 GLU A 34 1.349 -0.149 -32.107 1.00 45.33 H new ATOM 0 HG3 GLU A 34 1.618 0.410 -30.468 1.00 45.33 H new ATOM 510 N THR A 35 -0.479 2.990 -32.216 1.00 71.45 N ATOM 511 CA THR A 35 -0.916 4.027 -33.143 1.00 31.44 C ATOM 512 C THR A 35 -2.072 3.539 -34.009 1.00 24.31 C ATOM 513 O THR A 35 -2.955 4.313 -34.375 1.00 63.13 O ATOM 514 CB THR A 35 0.236 4.486 -34.055 1.00 43.44 C ATOM 515 OG1 THR A 35 1.375 4.844 -33.264 1.00 61.03 O ATOM 516 CG2 THR A 35 -0.189 5.673 -34.907 1.00 44.12 C ATOM 0 H THR A 35 0.374 2.506 -32.497 1.00 71.45 H new ATOM 0 HA THR A 35 -1.250 4.871 -32.539 1.00 31.44 H new ATOM 0 HB THR A 35 0.498 3.660 -34.715 1.00 43.44 H new ATOM 0 HG1 THR A 35 2.104 5.133 -33.852 1.00 61.03 H new ATOM 0 HG21 THR A 35 0.641 5.980 -35.543 1.00 44.12 H new ATOM 0 HG22 THR A 35 -1.038 5.389 -35.529 1.00 44.12 H new ATOM 0 HG23 THR A 35 -0.475 6.502 -34.259 1.00 44.12 H new ATOM 524 N ASN A 36 -2.059 2.250 -34.332 1.00 74.34 N ATOM 525 CA ASN A 36 -3.108 1.659 -35.156 1.00 63.52 C ATOM 526 C ASN A 36 -4.479 1.861 -34.519 1.00 52.25 C ATOM 527 O ASN A 36 -5.485 1.993 -35.217 1.00 10.11 O ATOM 528 CB ASN A 36 -2.843 0.165 -35.361 1.00 15.44 C ATOM 529 CG ASN A 36 -3.203 -0.299 -36.759 1.00 24.33 C ATOM 530 OD1 ASN A 36 -4.040 -1.184 -36.935 1.00 20.53 O ATOM 531 ND2 ASN A 36 -2.569 0.297 -37.761 1.00 43.44 N ATOM 0 H ASN A 36 -1.335 1.595 -34.036 1.00 74.34 H new ATOM 0 HA ASN A 36 -3.100 2.159 -36.124 1.00 63.52 H new ATOM 0 HB2 ASN A 36 -1.790 -0.044 -35.172 1.00 15.44 H new ATOM 0 HB3 ASN A 36 -3.418 -0.407 -34.632 1.00 15.44 H new ATOM 0 HD21 ASN A 36 -2.768 0.026 -38.724 1.00 43.44 H new ATOM 0 HD22 ASN A 36 -1.882 1.026 -37.568 1.00 43.44 H new ATOM 538 N TRP A 37 -4.511 1.885 -33.192 1.00 51.31 N ATOM 539 CA TRP A 37 -5.759 2.073 -32.461 1.00 32.40 C ATOM 540 C TRP A 37 -6.172 3.540 -32.456 1.00 53.22 C ATOM 541 O TRP A 37 -5.361 4.422 -32.179 1.00 2.31 O ATOM 542 CB TRP A 37 -5.614 1.566 -31.025 1.00 1.20 C ATOM 543 CG TRP A 37 -5.180 0.134 -30.941 1.00 71.02 C ATOM 544 CD1 TRP A 37 -3.935 -0.362 -31.205 1.00 32.03 C ATOM 545 CD2 TRP A 37 -5.990 -0.987 -30.571 1.00 15.44 C ATOM 546 NE1 TRP A 37 -3.923 -1.724 -31.020 1.00 40.41 N ATOM 547 CE2 TRP A 37 -5.171 -2.131 -30.630 1.00 53.02 C ATOM 548 CE3 TRP A 37 -7.328 -1.135 -30.192 1.00 45.52 C ATOM 549 CZ2 TRP A 37 -5.648 -3.404 -30.327 1.00 4.43 C ATOM 550 CZ3 TRP A 37 -7.799 -2.398 -29.892 1.00 22.34 C ATOM 551 CH2 TRP A 37 -6.961 -3.519 -29.959 1.00 63.23 C ATOM 0 H TRP A 37 -3.687 1.777 -32.600 1.00 51.31 H new ATOM 0 HA TRP A 37 -6.536 1.499 -32.965 1.00 32.40 H new ATOM 0 HB2 TRP A 37 -4.890 2.189 -30.499 1.00 1.20 H new ATOM 0 HB3 TRP A 37 -6.567 1.680 -30.509 1.00 1.20 H new ATOM 0 HD1 TRP A 37 -3.085 0.229 -31.514 1.00 32.03 H new ATOM 0 HE1 TRP A 37 -3.115 -2.333 -31.152 1.00 40.41 H new ATOM 0 HE3 TRP A 37 -7.981 -0.277 -30.135 1.00 45.52 H new ATOM 0 HZ2 TRP A 37 -5.004 -4.270 -30.381 1.00 4.43 H new ATOM 0 HZ3 TRP A 37 -8.831 -2.524 -29.601 1.00 22.34 H new ATOM 0 HH2 TRP A 37 -7.359 -4.493 -29.715 1.00 63.23 H new ATOM 562 N GLY A 38 -7.440 3.795 -32.765 1.00 73.00 N ATOM 563 CA GLY A 38 -7.938 5.158 -32.790 1.00 72.21 C ATOM 564 C GLY A 38 -8.842 5.467 -31.613 1.00 70.40 C ATOM 565 O GLY A 38 -9.629 4.622 -31.187 1.00 5.01 O ATOM 0 H GLY A 38 -8.131 3.082 -32.998 1.00 73.00 H new ATOM 0 HA2 GLY A 38 -7.095 5.849 -32.788 1.00 72.21 H new ATOM 0 HA3 GLY A 38 -8.485 5.325 -33.718 1.00 72.21 H new ATOM 569 N GLY A 39 -8.729 6.681 -31.084 1.00 43.43 N ATOM 570 CA GLY A 39 -9.547 7.077 -29.953 1.00 1.30 C ATOM 571 C GLY A 39 -8.855 6.838 -28.625 1.00 74.05 C ATOM 572 O GLY A 39 -7.906 6.059 -28.545 1.00 71.02 O ATOM 0 H GLY A 39 -8.085 7.398 -31.419 1.00 43.43 H new ATOM 0 HA2 GLY A 39 -9.799 8.134 -30.043 1.00 1.30 H new ATOM 0 HA3 GLY A 39 -10.485 6.523 -29.975 1.00 1.30 H new ATOM 576 N GLN A 40 -9.331 7.511 -27.582 1.00 71.45 N ATOM 577 CA GLN A 40 -8.750 7.368 -26.253 1.00 1.32 C ATOM 578 C GLN A 40 -8.982 5.964 -25.705 1.00 3.02 C ATOM 579 O GLN A 40 -8.089 5.366 -25.103 1.00 20.14 O ATOM 580 CB GLN A 40 -9.345 8.405 -25.299 1.00 54.52 C ATOM 581 CG GLN A 40 -8.634 9.748 -25.340 1.00 13.43 C ATOM 582 CD GLN A 40 -9.189 10.671 -26.407 1.00 71.43 C ATOM 583 OE1 GLN A 40 -8.918 10.498 -27.596 1.00 25.52 O ATOM 584 NE2 GLN A 40 -9.972 11.658 -25.989 1.00 2.15 N ATOM 0 H GLN A 40 -10.116 8.160 -27.632 1.00 71.45 H new ATOM 0 HA GLN A 40 -7.676 7.533 -26.334 1.00 1.32 H new ATOM 0 HB2 GLN A 40 -10.396 8.552 -25.546 1.00 54.52 H new ATOM 0 HB3 GLN A 40 -9.308 8.014 -24.282 1.00 54.52 H new ATOM 0 HG2 GLN A 40 -8.721 10.231 -24.367 1.00 13.43 H new ATOM 0 HG3 GLN A 40 -7.571 9.587 -25.522 1.00 13.43 H new ATOM 0 HE21 GLN A 40 -10.171 11.765 -24.994 1.00 2.15 H new ATOM 0 HE22 GLN A 40 -10.375 12.309 -26.663 1.00 2.15 H new ATOM 593 N LEU A 41 -10.185 5.443 -25.917 1.00 12.04 N ATOM 594 CA LEU A 41 -10.535 4.108 -25.444 1.00 11.15 C ATOM 595 C LEU A 41 -9.682 3.046 -26.129 1.00 44.24 C ATOM 596 O LEU A 41 -9.465 1.962 -25.586 1.00 42.54 O ATOM 597 CB LEU A 41 -12.018 3.828 -25.696 1.00 4.50 C ATOM 598 CG LEU A 41 -12.978 4.979 -25.395 1.00 15.22 C ATOM 599 CD1 LEU A 41 -14.421 4.530 -25.571 1.00 2.23 C ATOM 600 CD2 LEU A 41 -12.751 5.509 -23.987 1.00 0.34 C ATOM 0 H LEU A 41 -10.935 5.924 -26.413 1.00 12.04 H new ATOM 0 HA LEU A 41 -10.341 4.067 -24.372 1.00 11.15 H new ATOM 0 HB2 LEU A 41 -12.141 3.542 -26.741 1.00 4.50 H new ATOM 0 HB3 LEU A 41 -12.313 2.969 -25.094 1.00 4.50 H new ATOM 0 HG LEU A 41 -12.781 5.785 -26.101 1.00 15.22 H new ATOM 0 HD11 LEU A 41 -15.090 5.362 -25.353 1.00 2.23 H new ATOM 0 HD12 LEU A 41 -14.576 4.199 -26.598 1.00 2.23 H new ATOM 0 HD13 LEU A 41 -14.632 3.706 -24.889 1.00 2.23 H new ATOM 0 HD21 LEU A 41 -13.443 6.328 -23.790 1.00 0.34 H new ATOM 0 HD22 LEU A 41 -12.920 4.710 -23.266 1.00 0.34 H new ATOM 0 HD23 LEU A 41 -11.727 5.870 -23.895 1.00 0.34 H new ATOM 612 N CYS A 42 -9.197 3.365 -27.325 1.00 55.11 N ATOM 613 CA CYS A 42 -8.366 2.440 -28.086 1.00 2.25 C ATOM 614 C CYS A 42 -9.096 1.122 -28.324 1.00 34.11 C ATOM 615 O CYS A 42 -8.771 0.101 -27.717 1.00 14.54 O ATOM 616 CB CYS A 42 -7.050 2.181 -27.349 1.00 32.11 C ATOM 617 SG CYS A 42 -6.123 3.692 -26.929 1.00 63.42 S ATOM 0 H CYS A 42 -9.366 4.258 -27.788 1.00 55.11 H new ATOM 0 HA CYS A 42 -8.151 2.895 -29.053 1.00 2.25 H new ATOM 0 HB2 CYS A 42 -7.262 1.631 -26.432 1.00 32.11 H new ATOM 0 HB3 CYS A 42 -6.420 1.541 -27.967 1.00 32.11 H new ATOM 622 N ASP A 43 -10.084 1.152 -29.212 1.00 31.42 N ATOM 623 CA ASP A 43 -10.860 -0.041 -29.532 1.00 53.42 C ATOM 624 C ASP A 43 -10.666 -0.440 -30.992 1.00 2.24 C ATOM 625 O ASP A 43 -9.932 0.214 -31.733 1.00 53.42 O ATOM 626 CB ASP A 43 -12.344 0.200 -29.250 1.00 32.23 C ATOM 627 CG ASP A 43 -13.019 1.004 -30.344 1.00 21.23 C ATOM 628 OD1 ASP A 43 -12.350 1.874 -30.940 1.00 64.51 O ATOM 629 OD2 ASP A 43 -14.216 0.763 -30.604 1.00 60.42 O ATOM 0 H ASP A 43 -10.366 1.989 -29.723 1.00 31.42 H new ATOM 0 HA ASP A 43 -10.505 -0.856 -28.901 1.00 53.42 H new ATOM 0 HB2 ASP A 43 -12.851 -0.759 -29.143 1.00 32.23 H new ATOM 0 HB3 ASP A 43 -12.450 0.724 -28.300 1.00 32.23 H new ATOM 634 N LYS A 44 -11.327 -1.518 -31.398 1.00 22.52 N ATOM 635 CA LYS A 44 -11.228 -2.006 -32.768 1.00 63.23 C ATOM 636 C LYS A 44 -12.202 -1.268 -33.680 1.00 52.23 C ATOM 637 O LYS A 44 -12.823 -0.284 -33.276 1.00 24.35 O ATOM 638 CB LYS A 44 -11.506 -3.510 -32.818 1.00 33.24 C ATOM 639 CG LYS A 44 -12.907 -3.885 -32.364 1.00 42.52 C ATOM 640 CD LYS A 44 -12.874 -4.853 -31.194 1.00 62.52 C ATOM 641 CE LYS A 44 -13.022 -6.294 -31.659 1.00 60.11 C ATOM 642 NZ LYS A 44 -11.745 -7.050 -31.539 1.00 5.10 N ATOM 0 H LYS A 44 -11.938 -2.071 -30.797 1.00 22.52 H new ATOM 0 HA LYS A 44 -10.214 -1.819 -33.121 1.00 63.23 H new ATOM 0 HB2 LYS A 44 -11.356 -3.865 -33.838 1.00 33.24 H new ATOM 0 HB3 LYS A 44 -10.779 -4.026 -32.191 1.00 33.24 H new ATOM 0 HG2 LYS A 44 -13.451 -2.985 -32.077 1.00 42.52 H new ATOM 0 HG3 LYS A 44 -13.451 -4.335 -33.194 1.00 42.52 H new ATOM 0 HD2 LYS A 44 -11.935 -4.739 -30.652 1.00 62.52 H new ATOM 0 HD3 LYS A 44 -13.676 -4.610 -30.497 1.00 62.52 H new ATOM 0 HE2 LYS A 44 -13.793 -6.789 -31.069 1.00 60.11 H new ATOM 0 HE3 LYS A 44 -13.356 -6.308 -32.696 1.00 60.11 H new ATOM 0 HZ1 LYS A 44 -11.888 -8.027 -31.866 1.00 5.10 H new ATOM 0 HZ2 LYS A 44 -11.015 -6.593 -32.122 1.00 5.10 H new ATOM 0 HZ3 LYS A 44 -11.439 -7.059 -30.545 1.00 5.10 H new TER 656 LYS A 44