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+ -166:sc= -0.0612 (180deg=-0.267) USER MOD Single : A 3 GLN : amide:sc= -0.0596 K(o=-0.06,f=-0.65) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,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= -0.0497 X(o=-0.05,f=0) USER MOD Single : A 22 HIS : no HD1:sc= -3.77! C(o=-3.8!,f=-5.1!) USER MOD Single : A 26 ASN : amide:sc= -0.673 K(o=-0.67,f=-2.6!) USER MOD Single : A 30 GLN : amide:sc= -0.0203 K(o=-0.02,f=-0.56) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.173 X(o=-0.17,f=0) USER MOD Single : A 40 GLN : amide:sc= 0.0272 X(o=0.027,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.119 -0.307 -0.504 1.00 42.44 N ATOM 2 CA ARG A 1 -1.312 0.388 -0.971 1.00 53.34 C ATOM 3 C ARG A 1 -1.821 -0.221 -2.275 1.00 13.15 C ATOM 4 O ARG A 1 -2.019 0.483 -3.266 1.00 33.44 O ATOM 5 CB ARG A 1 -1.016 1.876 -1.173 1.00 34.34 C ATOM 6 CG ARG A 1 -0.285 2.515 -0.003 1.00 74.14 C ATOM 7 CD ARG A 1 -0.266 4.031 -0.120 1.00 62.13 C ATOM 8 NE ARG A 1 -1.453 4.641 0.473 1.00 43.00 N ATOM 9 CZ ARG A 1 -1.688 4.672 1.780 1.00 60.41 C ATOM 10 NH1 ARG A 1 -0.822 4.130 2.626 1.00 73.04 N ATOM 11 NH2 ARG A 1 -2.791 5.245 2.243 1.00 10.35 N ATOM 0 H1 ARG A 1 0.072 -0.044 0.484 1.00 42.44 H new ATOM 0 H2 ARG A 1 -0.269 -1.334 -0.566 1.00 42.44 H new ATOM 0 H3 ARG A 1 0.693 -0.040 -1.096 1.00 42.44 H new ATOM 0 HA ARG A 1 -2.086 0.278 -0.211 1.00 53.34 H new ATOM 0 HB2 ARG A 1 -0.418 2.000 -2.076 1.00 34.34 H new ATOM 0 HB3 ARG A 1 -1.954 2.406 -1.337 1.00 34.34 H new ATOM 0 HG2 ARG A 1 -0.768 2.227 0.931 1.00 74.14 H new ATOM 0 HG3 ARG A 1 0.737 2.139 0.038 1.00 74.14 H new ATOM 0 HD2 ARG A 1 0.626 4.421 0.371 1.00 62.13 H new ATOM 0 HD3 ARG A 1 -0.200 4.313 -1.171 1.00 62.13 H new ATOM 0 HE ARG A 1 -2.139 5.066 -0.150 1.00 43.00 H new ATOM 0 HH11 ARG A 1 0.027 3.688 2.273 1.00 73.04 H new ATOM 0 HH12 ARG A 1 -1.005 4.155 3.629 1.00 73.04 H new ATOM 0 HH21 ARG A 1 -3.459 5.662 1.595 1.00 10.35 H new ATOM 0 HH22 ARG A 1 -2.971 5.268 3.247 1.00 10.35 H new ATOM 25 N CYS A 2 -2.031 -1.533 -2.266 1.00 64.11 N ATOM 26 CA CYS A 2 -2.515 -2.238 -3.446 1.00 73.24 C ATOM 27 C CYS A 2 -4.034 -2.140 -3.553 1.00 53.23 C ATOM 28 O CYS A 2 -4.746 -3.121 -3.340 1.00 3.03 O ATOM 29 CB CYS A 2 -2.091 -3.707 -3.399 1.00 25.32 C ATOM 30 SG CYS A 2 -0.408 -4.015 -4.025 1.00 23.33 S ATOM 0 H CYS A 2 -1.873 -2.129 -1.454 1.00 64.11 H new ATOM 0 HA CYS A 2 -2.074 -1.768 -4.325 1.00 73.24 H new ATOM 0 HB2 CYS A 2 -2.155 -4.060 -2.370 1.00 25.32 H new ATOM 0 HB3 CYS A 2 -2.798 -4.297 -3.982 1.00 25.32 H new ATOM 35 N GLN A 3 -4.523 -0.949 -3.885 1.00 63.13 N ATOM 36 CA GLN A 3 -5.957 -0.723 -4.020 1.00 42.30 C ATOM 37 C GLN A 3 -6.235 0.548 -4.817 1.00 21.33 C ATOM 38 O GLN A 3 -7.144 0.586 -5.646 1.00 34.03 O ATOM 39 CB GLN A 3 -6.611 -0.627 -2.641 1.00 32.43 C ATOM 40 CG GLN A 3 -8.098 -0.942 -2.650 1.00 34.42 C ATOM 41 CD GLN A 3 -8.609 -1.387 -1.294 1.00 30.35 C ATOM 42 OE1 GLN A 3 -7.965 -2.179 -0.604 1.00 12.51 O ATOM 43 NE2 GLN A 3 -9.772 -0.880 -0.903 1.00 12.40 N ATOM 0 H GLN A 3 -3.947 -0.126 -4.065 1.00 63.13 H new ATOM 0 HA GLN A 3 -6.384 -1.569 -4.559 1.00 42.30 H new ATOM 0 HB2 GLN A 3 -6.107 -1.313 -1.960 1.00 32.43 H new ATOM 0 HB3 GLN A 3 -6.463 0.379 -2.247 1.00 32.43 H new ATOM 0 HG2 GLN A 3 -8.651 -0.059 -2.970 1.00 34.42 H new ATOM 0 HG3 GLN A 3 -8.295 -1.724 -3.383 1.00 34.42 H new ATOM 0 HE21 GLN A 3 -10.272 -0.227 -1.506 1.00 12.40 H new ATOM 0 HE22 GLN A 3 -10.165 -1.143 0.000 1.00 12.40 H new ATOM 52 N TYR A 4 -5.447 1.585 -4.560 1.00 5.52 N ATOM 53 CA TYR A 4 -5.610 2.859 -5.251 1.00 63.10 C ATOM 54 C TYR A 4 -4.817 2.877 -6.554 1.00 60.24 C ATOM 55 O TYR A 4 -3.637 3.225 -6.572 1.00 52.01 O ATOM 56 CB TYR A 4 -5.161 4.012 -4.352 1.00 43.22 C ATOM 57 CG TYR A 4 -5.199 5.361 -5.034 1.00 2.32 C ATOM 58 CD1 TYR A 4 -6.272 5.725 -5.838 1.00 61.01 C ATOM 59 CD2 TYR A 4 -4.162 6.272 -4.875 1.00 24.15 C ATOM 60 CE1 TYR A 4 -6.311 6.956 -6.464 1.00 1.25 C ATOM 61 CE2 TYR A 4 -4.193 7.506 -5.495 1.00 22.22 C ATOM 62 CZ TYR A 4 -5.269 7.843 -6.288 1.00 53.24 C ATOM 63 OH TYR A 4 -5.303 9.071 -6.909 1.00 74.22 O ATOM 0 H TYR A 4 -4.689 1.569 -3.878 1.00 5.52 H new ATOM 0 HA TYR A 4 -6.667 2.982 -5.488 1.00 63.10 H new ATOM 0 HB2 TYR A 4 -5.799 4.043 -3.469 1.00 43.22 H new ATOM 0 HB3 TYR A 4 -4.146 3.818 -4.006 1.00 43.22 H new ATOM 0 HD1 TYR A 4 -7.090 5.033 -5.976 1.00 61.01 H new ATOM 0 HD2 TYR A 4 -3.317 6.011 -4.256 1.00 24.15 H new ATOM 0 HE1 TYR A 4 -7.152 7.222 -7.087 1.00 1.25 H new ATOM 0 HE2 TYR A 4 -3.379 8.203 -5.359 1.00 22.22 H new ATOM 0 HH TYR A 4 -4.494 9.575 -6.681 1.00 74.22 H new ATOM 73 N GLY A 5 -5.476 2.499 -7.646 1.00 20.44 N ATOM 74 CA GLY A 5 -4.819 2.478 -8.939 1.00 41.44 C ATOM 75 C GLY A 5 -4.203 1.130 -9.256 1.00 74.20 C ATOM 76 O GLY A 5 -3.924 0.824 -10.415 1.00 53.54 O ATOM 0 H GLY A 5 -6.453 2.207 -7.657 1.00 20.44 H new ATOM 0 HA2 GLY A 5 -5.541 2.735 -9.714 1.00 41.44 H new ATOM 0 HA3 GLY A 5 -4.043 3.243 -8.961 1.00 41.44 H new ATOM 80 N TRP A 6 -3.990 0.322 -8.224 1.00 2.02 N ATOM 81 CA TRP A 6 -3.401 -1.001 -8.398 1.00 33.11 C ATOM 82 C TRP A 6 -4.204 -2.057 -7.646 1.00 22.12 C ATOM 83 O TRP A 6 -4.530 -1.881 -6.472 1.00 54.15 O ATOM 84 CB TRP A 6 -1.951 -1.004 -7.913 1.00 64.34 C ATOM 85 CG TRP A 6 -1.150 0.154 -8.427 1.00 12.21 C ATOM 86 CD1 TRP A 6 -0.694 1.219 -7.704 1.00 41.54 C ATOM 87 CD2 TRP A 6 -0.714 0.364 -9.774 1.00 40.23 C ATOM 88 NE1 TRP A 6 0.000 2.079 -8.522 1.00 12.24 N ATOM 89 CE2 TRP A 6 0.003 1.577 -9.796 1.00 33.31 C ATOM 90 CE3 TRP A 6 -0.857 -0.355 -10.964 1.00 0.20 C ATOM 91 CZ2 TRP A 6 0.572 2.084 -10.961 1.00 31.10 C ATOM 92 CZ3 TRP A 6 -0.292 0.150 -12.119 1.00 43.14 C ATOM 93 CH2 TRP A 6 0.416 1.359 -12.111 1.00 42.33 C ATOM 0 H TRP A 6 -4.216 0.559 -7.258 1.00 2.02 H new ATOM 0 HA TRP A 6 -3.422 -1.244 -9.460 1.00 33.11 H new ATOM 0 HB2 TRP A 6 -1.940 -0.989 -6.823 1.00 64.34 H new ATOM 0 HB3 TRP A 6 -1.473 -1.933 -8.224 1.00 64.34 H new ATOM 0 HD1 TRP A 6 -0.855 1.364 -6.646 1.00 41.54 H new ATOM 0 HE1 TRP A 6 0.441 2.950 -8.227 1.00 12.24 H new ATOM 0 HE3 TRP A 6 -1.400 -1.289 -10.980 1.00 0.20 H new ATOM 0 HZ2 TRP A 6 1.117 3.016 -10.957 1.00 31.10 H new ATOM 0 HZ3 TRP A 6 -0.398 -0.397 -13.044 1.00 43.14 H new ATOM 0 HH2 TRP A 6 0.847 1.726 -13.031 1.00 42.33 H new ATOM 104 N GLN A 7 -4.518 -3.153 -8.329 1.00 23.33 N ATOM 105 CA GLN A 7 -5.283 -4.237 -7.723 1.00 43.13 C ATOM 106 C GLN A 7 -4.435 -5.004 -6.714 1.00 11.35 C ATOM 107 O GLN A 7 -3.270 -4.677 -6.490 1.00 54.42 O ATOM 108 CB GLN A 7 -5.798 -5.190 -8.803 1.00 33.44 C ATOM 109 CG GLN A 7 -7.271 -5.001 -9.128 1.00 71.24 C ATOM 110 CD GLN A 7 -7.848 -6.160 -9.918 1.00 3.20 C ATOM 111 OE1 GLN A 7 -8.615 -6.965 -9.390 1.00 22.22 O ATOM 112 NE2 GLN A 7 -7.481 -6.250 -11.191 1.00 4.11 N ATOM 0 H GLN A 7 -4.255 -3.314 -9.301 1.00 23.33 H new ATOM 0 HA GLN A 7 -6.132 -3.800 -7.198 1.00 43.13 H new ATOM 0 HB2 GLN A 7 -5.213 -5.047 -9.711 1.00 33.44 H new ATOM 0 HB3 GLN A 7 -5.635 -6.217 -8.477 1.00 33.44 H new ATOM 0 HG2 GLN A 7 -7.832 -4.884 -8.201 1.00 71.24 H new ATOM 0 HG3 GLN A 7 -7.398 -4.080 -9.696 1.00 71.24 H new ATOM 0 HE21 GLN A 7 -6.843 -5.560 -11.588 1.00 4.11 H new ATOM 0 HE22 GLN A 7 -7.837 -7.009 -11.772 1.00 4.11 H new ATOM 121 N GLY A 8 -5.029 -6.026 -6.105 1.00 64.31 N ATOM 122 CA GLY A 8 -4.313 -6.823 -5.126 1.00 33.33 C ATOM 123 C GLY A 8 -3.805 -8.130 -5.701 1.00 61.14 C ATOM 124 O GLY A 8 -2.779 -8.653 -5.264 1.00 11.25 O ATOM 0 H GLY A 8 -5.993 -6.316 -6.272 1.00 64.31 H new ATOM 0 HA2 GLY A 8 -3.471 -6.248 -4.740 1.00 33.33 H new ATOM 0 HA3 GLY A 8 -4.970 -7.032 -4.282 1.00 33.33 H new ATOM 128 N LEU A 9 -4.524 -8.661 -6.684 1.00 43.14 N ATOM 129 CA LEU A 9 -4.141 -9.917 -7.320 1.00 45.34 C ATOM 130 C LEU A 9 -2.687 -9.872 -7.782 1.00 74.01 C ATOM 131 O LEU A 9 -1.860 -10.669 -7.339 1.00 1.32 O ATOM 132 CB LEU A 9 -5.057 -10.209 -8.510 1.00 23.01 C ATOM 133 CG LEU A 9 -5.332 -11.685 -8.798 1.00 61.32 C ATOM 134 CD1 LEU A 9 -6.190 -12.293 -7.699 1.00 44.12 C ATOM 135 CD2 LEU A 9 -6.005 -11.848 -10.153 1.00 44.45 C ATOM 0 H LEU A 9 -5.375 -8.242 -7.058 1.00 43.14 H new ATOM 0 HA LEU A 9 -4.245 -10.715 -6.585 1.00 45.34 H new ATOM 0 HB2 LEU A 9 -6.010 -9.709 -8.340 1.00 23.01 H new ATOM 0 HB3 LEU A 9 -4.616 -9.762 -9.401 1.00 23.01 H new ATOM 0 HG LEU A 9 -4.379 -12.214 -8.822 1.00 61.32 H new ATOM 0 HD11 LEU A 9 -6.375 -13.344 -7.921 1.00 44.12 H new ATOM 0 HD12 LEU A 9 -5.671 -12.210 -6.744 1.00 44.12 H new ATOM 0 HD13 LEU A 9 -7.140 -11.761 -7.643 1.00 44.12 H new ATOM 0 HD21 LEU A 9 -6.193 -12.905 -10.341 1.00 44.45 H new ATOM 0 HD22 LEU A 9 -6.950 -11.305 -10.158 1.00 44.45 H new ATOM 0 HD23 LEU A 9 -5.355 -11.451 -10.932 1.00 44.45 H new ATOM 147 N TYR A 10 -2.384 -8.935 -8.673 1.00 2.31 N ATOM 148 CA TYR A 10 -1.031 -8.786 -9.195 1.00 5.02 C ATOM 149 C TYR A 10 -0.445 -7.430 -8.812 1.00 23.43 C ATOM 150 O TYR A 10 0.769 -7.283 -8.668 1.00 64.41 O ATOM 151 CB TYR A 10 -1.028 -8.943 -10.716 1.00 70.53 C ATOM 152 CG TYR A 10 -0.962 -10.382 -11.176 1.00 75.40 C ATOM 153 CD1 TYR A 10 -2.122 -11.123 -11.371 1.00 23.44 C ATOM 154 CD2 TYR A 10 0.258 -11.001 -11.415 1.00 22.32 C ATOM 155 CE1 TYR A 10 -2.067 -12.439 -11.790 1.00 1.42 C ATOM 156 CE2 TYR A 10 0.323 -12.315 -11.836 1.00 34.43 C ATOM 157 CZ TYR A 10 -0.842 -13.030 -12.021 1.00 55.05 C ATOM 158 OH TYR A 10 -0.783 -14.340 -12.439 1.00 45.32 O ATOM 0 H TYR A 10 -3.057 -8.267 -9.049 1.00 2.31 H new ATOM 0 HA TYR A 10 -0.412 -9.567 -8.754 1.00 5.02 H new ATOM 0 HB2 TYR A 10 -1.928 -8.481 -11.122 1.00 70.53 H new ATOM 0 HB3 TYR A 10 -0.177 -8.399 -11.127 1.00 70.53 H new ATOM 0 HD1 TYR A 10 -3.082 -10.663 -11.192 1.00 23.44 H new ATOM 0 HD2 TYR A 10 1.172 -10.445 -11.269 1.00 22.32 H new ATOM 0 HE1 TYR A 10 -2.978 -13.001 -11.936 1.00 1.42 H new ATOM 0 HE2 TYR A 10 1.280 -12.780 -12.019 1.00 34.43 H new ATOM 0 HH TYR A 10 0.153 -14.604 -12.557 1.00 45.32 H new ATOM 168 N CYS A 11 -1.317 -6.442 -8.647 1.00 10.41 N ATOM 169 CA CYS A 11 -0.889 -5.097 -8.280 1.00 73.01 C ATOM 170 C CYS A 11 0.052 -4.520 -9.333 1.00 5.30 C ATOM 171 O CYS A 11 0.881 -3.659 -9.035 1.00 22.53 O ATOM 172 CB CYS A 11 -0.198 -5.114 -6.916 1.00 4.34 C ATOM 173 SG CYS A 11 -0.372 -3.564 -5.974 1.00 52.24 S ATOM 0 H CYS A 11 -2.325 -6.547 -8.762 1.00 10.41 H new ATOM 0 HA CYS A 11 -1.774 -4.463 -8.223 1.00 73.01 H new ATOM 0 HB2 CYS A 11 -0.606 -5.934 -6.324 1.00 4.34 H new ATOM 0 HB3 CYS A 11 0.862 -5.322 -7.060 1.00 4.34 H new ATOM 178 N ASP A 12 -0.082 -4.999 -10.565 1.00 4.33 N ATOM 179 CA ASP A 12 0.756 -4.530 -11.663 1.00 12.22 C ATOM 180 C ASP A 12 -0.076 -3.782 -12.700 1.00 34.12 C ATOM 181 O ASP A 12 0.402 -2.842 -13.335 1.00 73.12 O ATOM 182 CB ASP A 12 1.476 -5.707 -12.322 1.00 24.25 C ATOM 183 CG ASP A 12 2.981 -5.527 -12.342 1.00 45.41 C ATOM 184 OD1 ASP A 12 3.446 -4.477 -12.834 1.00 10.04 O ATOM 185 OD2 ASP A 12 3.695 -6.435 -11.867 1.00 70.24 O ATOM 0 H ASP A 12 -0.763 -5.712 -10.828 1.00 4.33 H new ATOM 0 HA ASP A 12 1.497 -3.844 -11.254 1.00 12.22 H new ATOM 0 HB2 ASP A 12 1.230 -6.625 -11.788 1.00 24.25 H new ATOM 0 HB3 ASP A 12 1.114 -5.825 -13.343 1.00 24.25 H new ATOM 190 N LYS A 13 -1.324 -4.206 -12.867 1.00 74.41 N ATOM 191 CA LYS A 13 -2.225 -3.578 -13.827 1.00 4.14 C ATOM 192 C LYS A 13 -2.898 -2.351 -13.219 1.00 24.53 C ATOM 193 O LYS A 13 -3.197 -2.323 -12.025 1.00 1.24 O ATOM 194 CB LYS A 13 -3.286 -4.577 -14.292 1.00 31.55 C ATOM 195 CG LYS A 13 -2.731 -5.695 -15.158 1.00 55.44 C ATOM 196 CD LYS A 13 -3.475 -5.796 -16.480 1.00 25.11 C ATOM 197 CE LYS A 13 -3.063 -4.688 -17.437 1.00 54.11 C ATOM 198 NZ LYS A 13 -1.973 -5.123 -18.354 1.00 14.32 N ATOM 0 H LYS A 13 -1.735 -4.983 -12.349 1.00 74.41 H new ATOM 0 HA LYS A 13 -1.635 -3.259 -14.686 1.00 4.14 H new ATOM 0 HB2 LYS A 13 -3.771 -5.012 -13.418 1.00 31.55 H new ATOM 0 HB3 LYS A 13 -4.055 -4.044 -14.851 1.00 31.55 H new ATOM 0 HG2 LYS A 13 -1.672 -5.519 -15.348 1.00 55.44 H new ATOM 0 HG3 LYS A 13 -2.806 -6.642 -14.624 1.00 55.44 H new ATOM 0 HD2 LYS A 13 -3.277 -6.765 -16.937 1.00 25.11 H new ATOM 0 HD3 LYS A 13 -4.549 -5.742 -16.300 1.00 25.11 H new ATOM 0 HE2 LYS A 13 -3.927 -4.375 -18.023 1.00 54.11 H new ATOM 0 HE3 LYS A 13 -2.733 -3.820 -16.867 1.00 54.11 H new ATOM 0 HZ1 LYS A 13 -1.721 -4.340 -18.990 1.00 14.32 H new ATOM 0 HZ2 LYS A 13 -1.139 -5.398 -17.796 1.00 14.32 H new ATOM 0 HZ3 LYS A 13 -2.296 -5.935 -18.917 1.00 14.32 H new ATOM 212 N CYS A 14 -3.134 -1.340 -14.048 1.00 35.43 N ATOM 213 CA CYS A 14 -3.773 -0.111 -13.593 1.00 32.43 C ATOM 214 C CYS A 14 -5.274 -0.146 -13.864 1.00 55.12 C ATOM 215 O CYS A 14 -5.916 0.897 -13.996 1.00 2.03 O ATOM 216 CB CYS A 14 -3.146 1.100 -14.285 1.00 54.41 C ATOM 217 SG CYS A 14 -3.488 1.195 -16.072 1.00 12.11 S ATOM 0 H CYS A 14 -2.892 -1.348 -15.039 1.00 35.43 H new ATOM 0 HA CYS A 14 -3.618 -0.027 -12.517 1.00 32.43 H new ATOM 0 HB2 CYS A 14 -3.513 2.008 -13.807 1.00 54.41 H new ATOM 0 HB3 CYS A 14 -2.067 1.073 -14.133 1.00 54.41 H new ATOM 222 N ILE A 15 -5.828 -1.351 -13.946 1.00 64.23 N ATOM 223 CA ILE A 15 -7.253 -1.521 -14.200 1.00 63.55 C ATOM 224 C ILE A 15 -7.692 -0.726 -15.425 1.00 64.13 C ATOM 225 O ILE A 15 -8.296 0.341 -15.319 1.00 51.23 O ATOM 226 CB ILE A 15 -8.097 -1.084 -12.989 1.00 21.12 C ATOM 227 CG1 ILE A 15 -7.333 -1.340 -11.688 1.00 44.12 C ATOM 228 CG2 ILE A 15 -9.430 -1.818 -12.979 1.00 43.44 C ATOM 229 CD1 ILE A 15 -8.127 -1.005 -10.445 1.00 23.40 C ATOM 0 H ILE A 15 -5.311 -2.224 -13.840 1.00 64.23 H new ATOM 0 HA ILE A 15 -7.416 -2.583 -14.382 1.00 63.55 H new ATOM 0 HB ILE A 15 -8.293 -0.015 -13.069 1.00 21.12 H new ATOM 0 HG12 ILE A 15 -7.038 -2.389 -11.649 1.00 44.12 H new ATOM 0 HG13 ILE A 15 -6.416 -0.751 -11.693 1.00 44.12 H new ATOM 0 HG21 ILE A 15 -10.015 -1.498 -12.117 1.00 43.44 H new ATOM 0 HG22 ILE A 15 -9.977 -1.591 -13.894 1.00 43.44 H new ATOM 0 HG23 ILE A 15 -9.254 -2.892 -12.919 1.00 43.44 H new ATOM 0 HD11 ILE A 15 -7.523 -1.211 -9.561 1.00 23.40 H new ATOM 0 HD12 ILE A 15 -8.399 0.050 -10.461 1.00 23.40 H new ATOM 0 HD13 ILE A 15 -9.032 -1.613 -10.416 1.00 23.40 H new ATOM 241 N PRO A 16 -7.383 -1.257 -16.618 1.00 24.34 N ATOM 242 CA PRO A 16 -7.738 -0.615 -17.886 1.00 43.34 C ATOM 243 C PRO A 16 -9.239 -0.646 -18.152 1.00 1.12 C ATOM 244 O PRO A 16 -9.762 0.170 -18.911 1.00 55.11 O ATOM 245 CB PRO A 16 -6.993 -1.452 -18.929 1.00 21.42 C ATOM 246 CG PRO A 16 -6.823 -2.788 -18.291 1.00 14.12 C ATOM 247 CD PRO A 16 -6.663 -2.526 -16.819 1.00 32.32 C ATOM 0 HA PRO A 16 -7.470 0.441 -17.896 1.00 43.34 H new ATOM 0 HB2 PRO A 16 -7.561 -1.526 -19.857 1.00 21.42 H new ATOM 0 HB3 PRO A 16 -6.030 -1.007 -19.179 1.00 21.42 H new ATOM 0 HG2 PRO A 16 -7.687 -3.425 -18.483 1.00 14.12 H new ATOM 0 HG3 PRO A 16 -5.951 -3.304 -18.693 1.00 14.12 H new ATOM 0 HD2 PRO A 16 -7.090 -3.330 -16.219 1.00 32.32 H new ATOM 0 HD3 PRO A 16 -5.613 -2.441 -16.538 1.00 32.32 H new ATOM 255 N HIS A 17 -9.927 -1.592 -17.521 1.00 72.43 N ATOM 256 CA HIS A 17 -11.370 -1.729 -17.689 1.00 3.21 C ATOM 257 C HIS A 17 -12.066 -0.382 -17.522 1.00 1.44 C ATOM 258 O HIS A 17 -12.684 0.145 -18.447 1.00 62.55 O ATOM 259 CB HIS A 17 -11.929 -2.734 -16.681 1.00 42.41 C ATOM 260 CG HIS A 17 -12.257 -4.065 -17.282 1.00 61.54 C ATOM 261 ND1 HIS A 17 -13.339 -4.824 -16.887 1.00 4.20 N ATOM 262 CD2 HIS A 17 -11.639 -4.773 -18.257 1.00 75.11 C ATOM 263 CE1 HIS A 17 -13.371 -5.941 -17.591 1.00 53.02 C ATOM 264 NE2 HIS A 17 -12.351 -5.935 -18.430 1.00 52.43 N ATOM 0 H HIS A 17 -9.509 -2.275 -16.889 1.00 72.43 H new ATOM 0 HA HIS A 17 -11.561 -2.094 -18.698 1.00 3.21 H new ATOM 0 HB2 HIS A 17 -11.203 -2.875 -15.880 1.00 42.41 H new ATOM 0 HB3 HIS A 17 -12.828 -2.318 -16.226 1.00 42.41 H new ATOM 0 HD2 HIS A 17 -10.752 -4.479 -18.798 1.00 75.11 H new ATOM 0 HE1 HIS A 17 -14.107 -6.726 -17.497 1.00 53.02 H new ATOM 0 HE2 HIS A 17 -12.128 -6.673 -19.098 1.00 52.43 H new ATOM 272 N PRO A 18 -11.966 0.191 -16.313 1.00 25.02 N ATOM 273 CA PRO A 18 -12.579 1.484 -15.996 1.00 35.12 C ATOM 274 C PRO A 18 -11.892 2.643 -16.710 1.00 32.40 C ATOM 275 O PRO A 18 -11.033 3.314 -16.140 1.00 61.22 O ATOM 276 CB PRO A 18 -12.393 1.603 -14.481 1.00 51.21 C ATOM 277 CG PRO A 18 -11.206 0.756 -14.178 1.00 4.23 C ATOM 278 CD PRO A 18 -11.245 -0.379 -15.163 1.00 25.55 C ATOM 0 HA PRO A 18 -13.620 1.531 -16.317 1.00 35.12 H new ATOM 0 HB2 PRO A 18 -12.227 2.638 -14.183 1.00 51.21 H new ATOM 0 HB3 PRO A 18 -13.276 1.254 -13.945 1.00 51.21 H new ATOM 0 HG2 PRO A 18 -10.283 1.327 -14.277 1.00 4.23 H new ATOM 0 HG3 PRO A 18 -11.242 0.385 -13.154 1.00 4.23 H new ATOM 0 HD2 PRO A 18 -10.242 -0.706 -15.439 1.00 25.55 H new ATOM 0 HD3 PRO A 18 -11.762 -1.247 -14.755 1.00 25.55 H new ATOM 286 N GLY A 19 -12.277 2.872 -17.962 1.00 10.42 N ATOM 287 CA GLY A 19 -11.688 3.951 -18.733 1.00 45.20 C ATOM 288 C GLY A 19 -10.959 3.452 -19.965 1.00 53.32 C ATOM 289 O GLY A 19 -10.135 4.165 -20.540 1.00 32.44 O ATOM 0 H GLY A 19 -12.986 2.330 -18.456 1.00 10.42 H new ATOM 0 HA2 GLY A 19 -12.471 4.647 -19.035 1.00 45.20 H new ATOM 0 HA3 GLY A 19 -10.993 4.506 -18.103 1.00 45.20 H new ATOM 293 N CYS A 20 -11.262 2.224 -20.373 1.00 4.15 N ATOM 294 CA CYS A 20 -10.629 1.629 -21.543 1.00 63.41 C ATOM 295 C CYS A 20 -11.166 0.223 -21.796 1.00 54.13 C ATOM 296 O CYS A 20 -12.143 -0.200 -21.178 1.00 72.43 O ATOM 297 CB CYS A 20 -9.111 1.580 -21.359 1.00 4.40 C ATOM 298 SG CYS A 20 -8.169 2.244 -22.770 1.00 50.02 S ATOM 0 H CYS A 20 -11.943 1.622 -19.910 1.00 4.15 H new ATOM 0 HA CYS A 20 -10.864 2.251 -22.407 1.00 63.41 H new ATOM 0 HB2 CYS A 20 -8.846 2.141 -20.463 1.00 4.40 H new ATOM 0 HB3 CYS A 20 -8.810 0.546 -21.189 1.00 4.40 H new ATOM 303 N VAL A 21 -10.521 -0.496 -22.709 1.00 51.24 N ATOM 304 CA VAL A 21 -10.933 -1.854 -23.044 1.00 3.11 C ATOM 305 C VAL A 21 -9.730 -2.787 -23.133 1.00 1.54 C ATOM 306 O VAL A 21 -9.729 -3.873 -22.553 1.00 30.01 O ATOM 307 CB VAL A 21 -11.700 -1.895 -24.379 1.00 21.21 C ATOM 308 CG1 VAL A 21 -12.281 -3.280 -24.618 1.00 61.34 C ATOM 309 CG2 VAL A 21 -12.794 -0.839 -24.397 1.00 11.51 C ATOM 0 H VAL A 21 -9.711 -0.161 -23.230 1.00 51.24 H new ATOM 0 HA VAL A 21 -11.593 -2.191 -22.244 1.00 3.11 H new ATOM 0 HB VAL A 21 -11.002 -1.676 -25.187 1.00 21.21 H new ATOM 0 HG11 VAL A 21 -12.819 -3.290 -25.566 1.00 61.34 H new ATOM 0 HG12 VAL A 21 -11.474 -4.012 -24.651 1.00 61.34 H new ATOM 0 HG13 VAL A 21 -12.966 -3.532 -23.809 1.00 61.34 H new ATOM 0 HG21 VAL A 21 -13.326 -0.882 -25.348 1.00 11.51 H new ATOM 0 HG22 VAL A 21 -13.493 -1.025 -23.581 1.00 11.51 H new ATOM 0 HG23 VAL A 21 -12.349 0.148 -24.275 1.00 11.51 H new ATOM 319 N HIS A 22 -8.706 -2.355 -23.862 1.00 3.12 N ATOM 320 CA HIS A 22 -7.495 -3.151 -24.026 1.00 23.13 C ATOM 321 C HIS A 22 -6.253 -2.265 -23.991 1.00 51.04 C ATOM 322 O HIS A 22 -6.338 -1.071 -23.709 1.00 14.41 O ATOM 323 CB HIS A 22 -7.544 -3.929 -25.341 1.00 53.54 C ATOM 324 CG HIS A 22 -8.839 -4.648 -25.563 1.00 61.42 C ATOM 325 ND1 HIS A 22 -9.313 -5.625 -24.712 1.00 45.33 N ATOM 326 CD2 HIS A 22 -9.762 -4.528 -26.546 1.00 64.11 C ATOM 327 CE1 HIS A 22 -10.470 -6.075 -25.163 1.00 43.12 C ATOM 328 NE2 HIS A 22 -10.765 -5.425 -26.275 1.00 30.42 N ATOM 0 H HIS A 22 -8.691 -1.459 -24.348 1.00 3.12 H new ATOM 0 HA HIS A 22 -7.440 -3.857 -23.197 1.00 23.13 H new ATOM 0 HB2 HIS A 22 -7.374 -3.240 -26.168 1.00 53.54 H new ATOM 0 HB3 HIS A 22 -6.729 -4.652 -25.356 1.00 53.54 H new ATOM 0 HD2 HIS A 22 -9.717 -3.852 -27.387 1.00 64.11 H new ATOM 0 HE1 HIS A 22 -11.072 -6.843 -24.701 1.00 43.12 H new ATOM 0 HE2 HIS A 22 -11.602 -5.567 -26.840 1.00 30.42 H new ATOM 336 N GLY A 23 -5.099 -2.859 -24.280 1.00 73.33 N ATOM 337 CA GLY A 23 -3.857 -2.109 -24.276 1.00 21.32 C ATOM 338 C GLY A 23 -3.096 -2.256 -22.973 1.00 64.44 C ATOM 339 O GLY A 23 -3.528 -2.975 -22.072 1.00 62.40 O ATOM 0 H GLY A 23 -5.002 -3.846 -24.517 1.00 73.33 H new ATOM 0 HA2 GLY A 23 -3.229 -2.447 -25.100 1.00 21.32 H new ATOM 0 HA3 GLY A 23 -4.072 -1.055 -24.451 1.00 21.32 H new ATOM 343 N ILE A 24 -1.959 -1.576 -22.874 1.00 42.43 N ATOM 344 CA ILE A 24 -1.136 -1.635 -21.673 1.00 2.23 C ATOM 345 C ILE A 24 -1.123 -0.293 -20.948 1.00 75.02 C ATOM 346 O ILE A 24 -1.785 0.657 -21.367 1.00 43.53 O ATOM 347 CB ILE A 24 0.313 -2.041 -22.002 1.00 32.00 C ATOM 348 CG1 ILE A 24 0.899 -1.106 -23.062 1.00 24.13 C ATOM 349 CG2 ILE A 24 0.363 -3.486 -22.476 1.00 51.31 C ATOM 350 CD1 ILE A 24 2.381 -0.854 -22.892 1.00 22.23 C ATOM 0 H ILE A 24 -1.587 -0.978 -23.611 1.00 42.43 H new ATOM 0 HA ILE A 24 -1.579 -2.391 -21.025 1.00 2.23 H new ATOM 0 HB ILE A 24 0.914 -1.955 -21.097 1.00 32.00 H new ATOM 0 HG12 ILE A 24 0.722 -1.533 -24.049 1.00 24.13 H new ATOM 0 HG13 ILE A 24 0.370 -0.153 -23.027 1.00 24.13 H new ATOM 0 HG21 ILE A 24 1.393 -3.758 -22.705 1.00 51.31 H new ATOM 0 HG22 ILE A 24 -0.020 -4.140 -21.692 1.00 51.31 H new ATOM 0 HG23 ILE A 24 -0.249 -3.597 -23.371 1.00 51.31 H new ATOM 0 HD11 ILE A 24 2.728 -0.183 -23.678 1.00 22.23 H new ATOM 0 HD12 ILE A 24 2.563 -0.398 -21.919 1.00 22.23 H new ATOM 0 HD13 ILE A 24 2.921 -1.799 -22.957 1.00 22.23 H new ATOM 362 N CYS A 25 -0.365 -0.222 -19.859 1.00 55.11 N ATOM 363 CA CYS A 25 -0.265 1.003 -19.076 1.00 4.52 C ATOM 364 C CYS A 25 0.822 0.881 -18.011 1.00 61.25 C ATOM 365 O CYS A 25 1.112 -0.213 -17.529 1.00 35.13 O ATOM 366 CB CYS A 25 -1.607 1.323 -18.415 1.00 50.31 C ATOM 367 SG CYS A 25 -2.044 0.209 -17.042 1.00 73.42 S ATOM 0 H CYS A 25 0.189 -0.999 -19.499 1.00 55.11 H new ATOM 0 HA CYS A 25 0.002 1.815 -19.752 1.00 4.52 H new ATOM 0 HB2 CYS A 25 -1.582 2.347 -18.044 1.00 50.31 H new ATOM 0 HB3 CYS A 25 -2.392 1.277 -19.170 1.00 50.31 H new ATOM 372 N ASN A 26 1.420 2.012 -17.651 1.00 32.21 N ATOM 373 CA ASN A 26 2.475 2.031 -16.644 1.00 53.51 C ATOM 374 C ASN A 26 2.046 2.838 -15.422 1.00 54.12 C ATOM 375 O ASN A 26 2.531 2.610 -14.315 1.00 33.13 O ATOM 376 CB ASN A 26 3.759 2.620 -17.232 1.00 72.23 C ATOM 377 CG ASN A 26 3.554 4.017 -17.785 1.00 4.23 C ATOM 378 OD1 ASN A 26 3.025 4.192 -18.882 1.00 62.55 O ATOM 379 ND2 ASN A 26 3.975 5.021 -17.024 1.00 14.31 N ATOM 0 H ASN A 26 1.192 2.927 -18.041 1.00 32.21 H new ATOM 0 HA ASN A 26 2.663 1.004 -16.332 1.00 53.51 H new ATOM 0 HB2 ASN A 26 4.529 2.647 -16.461 1.00 72.23 H new ATOM 0 HB3 ASN A 26 4.124 1.968 -18.025 1.00 72.23 H new ATOM 0 HD21 ASN A 26 3.865 5.984 -17.343 1.00 14.31 H new ATOM 0 HD22 ASN A 26 4.408 4.829 -16.121 1.00 14.31 H new ATOM 386 N GLU A 27 1.133 3.781 -15.633 1.00 52.22 N ATOM 387 CA GLU A 27 0.639 4.621 -14.549 1.00 12.54 C ATOM 388 C GLU A 27 -0.788 4.237 -14.169 1.00 72.20 C ATOM 389 O GLU A 27 -1.510 3.597 -14.934 1.00 50.12 O ATOM 390 CB GLU A 27 0.691 6.096 -14.952 1.00 51.53 C ATOM 391 CG GLU A 27 1.921 6.825 -14.438 1.00 42.13 C ATOM 392 CD GLU A 27 2.019 8.245 -14.961 1.00 41.20 C ATOM 393 OE1 GLU A 27 1.532 8.498 -16.083 1.00 45.51 O ATOM 394 OE2 GLU A 27 2.582 9.103 -14.249 1.00 71.30 O ATOM 0 H GLU A 27 0.721 3.982 -16.544 1.00 52.22 H new ATOM 0 HA GLU A 27 1.282 4.465 -13.683 1.00 12.54 H new ATOM 0 HB2 GLU A 27 0.664 6.168 -16.039 1.00 51.53 H new ATOM 0 HB3 GLU A 27 -0.201 6.598 -14.578 1.00 51.53 H new ATOM 0 HG2 GLU A 27 1.899 6.844 -13.348 1.00 42.13 H new ATOM 0 HG3 GLU A 27 2.814 6.272 -14.729 1.00 42.13 H new ATOM 401 N PRO A 28 -1.206 4.635 -12.958 1.00 43.11 N ATOM 402 CA PRO A 28 -2.549 4.344 -12.449 1.00 21.45 C ATOM 403 C PRO A 28 -3.631 5.124 -13.186 1.00 40.55 C ATOM 404 O PRO A 28 -3.465 6.309 -13.479 1.00 24.32 O ATOM 405 CB PRO A 28 -2.476 4.784 -10.984 1.00 51.13 C ATOM 406 CG PRO A 28 -1.401 5.815 -10.952 1.00 11.11 C ATOM 407 CD PRO A 28 -0.399 5.401 -11.994 1.00 3.05 C ATOM 0 HA PRO A 28 -2.816 3.296 -12.581 1.00 21.45 H new ATOM 0 HB2 PRO A 28 -3.428 5.194 -10.646 1.00 51.13 H new ATOM 0 HB3 PRO A 28 -2.240 3.945 -10.330 1.00 51.13 H new ATOM 0 HG2 PRO A 28 -1.803 6.805 -11.169 1.00 11.11 H new ATOM 0 HG3 PRO A 28 -0.940 5.867 -9.966 1.00 11.11 H new ATOM 0 HD2 PRO A 28 0.074 6.264 -12.462 1.00 3.05 H new ATOM 0 HD3 PRO A 28 0.399 4.794 -11.566 1.00 3.05 H new ATOM 415 N TRP A 29 -4.738 4.455 -13.484 1.00 73.51 N ATOM 416 CA TRP A 29 -5.848 5.087 -14.188 1.00 52.00 C ATOM 417 C TRP A 29 -5.380 5.702 -15.502 1.00 64.33 C ATOM 418 O TRP A 29 -5.424 6.919 -15.678 1.00 62.11 O ATOM 419 CB TRP A 29 -6.491 6.161 -13.309 1.00 2.01 C ATOM 420 CG TRP A 29 -6.765 5.698 -11.910 1.00 23.10 C ATOM 421 CD1 TRP A 29 -6.439 6.347 -10.753 1.00 61.23 C ATOM 422 CD2 TRP A 29 -7.419 4.485 -11.521 1.00 40.14 C ATOM 423 NE1 TRP A 29 -6.851 5.610 -9.669 1.00 11.30 N ATOM 424 CE2 TRP A 29 -7.456 4.464 -10.113 1.00 41.44 C ATOM 425 CE3 TRP A 29 -7.979 3.416 -12.226 1.00 20.14 C ATOM 426 CZ2 TRP A 29 -8.029 3.416 -9.400 1.00 35.45 C ATOM 427 CZ3 TRP A 29 -8.548 2.376 -11.516 1.00 25.44 C ATOM 428 CH2 TRP A 29 -8.570 2.382 -10.115 1.00 32.35 C ATOM 0 H TRP A 29 -4.891 3.474 -13.249 1.00 73.51 H new ATOM 0 HA TRP A 29 -6.588 4.319 -14.411 1.00 52.00 H new ATOM 0 HB2 TRP A 29 -5.836 7.032 -13.274 1.00 2.01 H new ATOM 0 HB3 TRP A 29 -7.426 6.483 -13.767 1.00 2.01 H new ATOM 0 HD1 TRP A 29 -5.932 7.299 -10.698 1.00 61.23 H new ATOM 0 HE1 TRP A 29 -6.726 5.874 -8.692 1.00 11.30 H new ATOM 0 HE3 TRP A 29 -7.967 3.403 -13.306 1.00 20.14 H new ATOM 0 HZ2 TRP A 29 -8.046 3.418 -8.320 1.00 35.45 H new ATOM 0 HZ3 TRP A 29 -8.983 1.544 -12.050 1.00 25.44 H new ATOM 0 HH2 TRP A 29 -9.023 1.554 -9.589 1.00 32.35 H new ATOM 439 N GLN A 30 -4.932 4.853 -16.421 1.00 62.54 N ATOM 440 CA GLN A 30 -4.455 5.314 -17.720 1.00 1.34 C ATOM 441 C GLN A 30 -4.543 4.202 -18.759 1.00 71.12 C ATOM 442 O GLN A 30 -4.884 3.063 -18.438 1.00 3.01 O ATOM 443 CB GLN A 30 -3.013 5.812 -17.609 1.00 43.12 C ATOM 444 CG GLN A 30 -2.894 7.327 -17.555 1.00 33.35 C ATOM 445 CD GLN A 30 -1.680 7.844 -18.300 1.00 11.40 C ATOM 446 OE1 GLN A 30 -0.684 7.137 -18.454 1.00 41.35 O ATOM 447 NE2 GLN A 30 -1.757 9.085 -18.767 1.00 64.04 N ATOM 0 H GLN A 30 -4.889 3.842 -16.290 1.00 62.54 H new ATOM 0 HA GLN A 30 -5.093 6.137 -18.042 1.00 1.34 H new ATOM 0 HB2 GLN A 30 -2.559 5.388 -16.713 1.00 43.12 H new ATOM 0 HB3 GLN A 30 -2.443 5.441 -18.461 1.00 43.12 H new ATOM 0 HG2 GLN A 30 -3.793 7.774 -17.979 1.00 33.35 H new ATOM 0 HG3 GLN A 30 -2.840 7.646 -16.514 1.00 33.35 H new ATOM 0 HE21 GLN A 30 -2.603 9.635 -18.616 1.00 64.04 H new ATOM 0 HE22 GLN A 30 -0.971 9.488 -19.277 1.00 64.04 H new ATOM 456 N CYS A 31 -4.235 4.539 -20.007 1.00 4.10 N ATOM 457 CA CYS A 31 -4.280 3.570 -21.095 1.00 24.20 C ATOM 458 C CYS A 31 -3.238 3.899 -22.160 1.00 41.24 C ATOM 459 O CYS A 31 -2.960 5.068 -22.433 1.00 35.01 O ATOM 460 CB CYS A 31 -5.675 3.540 -21.722 1.00 42.01 C ATOM 461 SG CYS A 31 -6.233 1.878 -22.215 1.00 70.51 S ATOM 0 H CYS A 31 -3.951 5.477 -20.290 1.00 4.10 H new ATOM 0 HA CYS A 31 -4.054 2.587 -20.682 1.00 24.20 H new ATOM 0 HB2 CYS A 31 -6.390 3.956 -21.012 1.00 42.01 H new ATOM 0 HB3 CYS A 31 -5.682 4.189 -22.598 1.00 42.01 H new ATOM 466 N LEU A 32 -2.665 2.862 -22.760 1.00 24.41 N ATOM 467 CA LEU A 32 -1.653 3.040 -23.796 1.00 75.42 C ATOM 468 C LEU A 32 -1.777 1.962 -24.869 1.00 33.14 C ATOM 469 O LEU A 32 -1.496 0.789 -24.621 1.00 5.11 O ATOM 470 CB LEU A 32 -0.253 3.005 -23.181 1.00 72.25 C ATOM 471 CG LEU A 32 0.006 3.994 -22.045 1.00 15.32 C ATOM 472 CD1 LEU A 32 1.364 3.736 -21.411 1.00 52.33 C ATOM 473 CD2 LEU A 32 -0.085 5.426 -22.553 1.00 22.21 C ATOM 0 H LEU A 32 -2.884 1.889 -22.547 1.00 24.41 H new ATOM 0 HA LEU A 32 -1.813 4.012 -24.263 1.00 75.42 H new ATOM 0 HB2 LEU A 32 -0.067 1.998 -22.808 1.00 72.25 H new ATOM 0 HB3 LEU A 32 0.474 3.192 -23.971 1.00 72.25 H new ATOM 0 HG LEU A 32 -0.760 3.851 -21.283 1.00 15.32 H new ATOM 0 HD11 LEU A 32 1.530 4.450 -20.604 1.00 52.33 H new ATOM 0 HD12 LEU A 32 1.392 2.723 -21.010 1.00 52.33 H new ATOM 0 HD13 LEU A 32 2.144 3.850 -22.163 1.00 52.33 H new ATOM 0 HD21 LEU A 32 0.102 6.116 -21.731 1.00 22.21 H new ATOM 0 HD22 LEU A 32 0.658 5.583 -23.335 1.00 22.21 H new ATOM 0 HD23 LEU A 32 -1.081 5.606 -22.958 1.00 22.21 H new ATOM 485 N CYS A 33 -2.199 2.368 -26.062 1.00 23.52 N ATOM 486 CA CYS A 33 -2.358 1.438 -27.174 1.00 14.15 C ATOM 487 C CYS A 33 -1.571 1.908 -28.393 1.00 3.20 C ATOM 488 O CYS A 33 -1.138 3.058 -28.459 1.00 12.33 O ATOM 489 CB CYS A 33 -3.838 1.291 -27.534 1.00 61.11 C ATOM 490 SG CYS A 33 -4.725 2.874 -27.696 1.00 62.11 S ATOM 0 H CYS A 33 -2.437 3.335 -26.284 1.00 23.52 H new ATOM 0 HA CYS A 33 -1.968 0.469 -26.864 1.00 14.15 H new ATOM 0 HB2 CYS A 33 -3.920 0.743 -28.473 1.00 61.11 H new ATOM 0 HB3 CYS A 33 -4.329 0.688 -26.770 1.00 61.11 H new ATOM 495 N GLU A 34 -1.389 1.010 -29.356 1.00 33.21 N ATOM 496 CA GLU A 34 -0.653 1.333 -30.573 1.00 34.04 C ATOM 497 C GLU A 34 -1.405 2.369 -31.404 1.00 62.30 C ATOM 498 O GLU A 34 -2.586 2.629 -31.174 1.00 34.22 O ATOM 499 CB GLU A 34 -0.417 0.070 -31.403 1.00 75.22 C ATOM 500 CG GLU A 34 0.982 -0.022 -31.987 1.00 63.10 C ATOM 501 CD GLU A 34 1.882 -0.956 -31.201 1.00 71.54 C ATOM 502 OE1 GLU A 34 1.804 -2.183 -31.424 1.00 51.41 O ATOM 503 OE2 GLU A 34 2.664 -0.461 -30.364 1.00 4.43 O ATOM 0 H GLU A 34 -1.741 0.053 -29.317 1.00 33.21 H new ATOM 0 HA GLU A 34 0.310 1.754 -30.284 1.00 34.04 H new ATOM 0 HB2 GLU A 34 -0.599 -0.804 -30.778 1.00 75.22 H new ATOM 0 HB3 GLU A 34 -1.143 0.038 -32.215 1.00 75.22 H new ATOM 0 HG2 GLU A 34 0.919 -0.367 -33.019 1.00 63.10 H new ATOM 0 HG3 GLU A 34 1.428 0.972 -32.010 1.00 63.10 H new ATOM 510 N THR A 35 -0.711 2.958 -32.372 1.00 44.45 N ATOM 511 CA THR A 35 -1.310 3.967 -33.237 1.00 60.34 C ATOM 512 C THR A 35 -2.331 3.344 -34.183 1.00 22.33 C ATOM 513 O THR A 35 -3.251 4.015 -34.647 1.00 41.13 O ATOM 514 CB THR A 35 -0.241 4.702 -34.067 1.00 41.41 C ATOM 515 OG1 THR A 35 0.727 5.302 -33.198 1.00 73.13 O ATOM 516 CG2 THR A 35 -0.876 5.772 -34.942 1.00 15.52 C ATOM 0 H THR A 35 0.267 2.754 -32.577 1.00 44.45 H new ATOM 0 HA THR A 35 -1.811 4.684 -32.586 1.00 60.34 H new ATOM 0 HB THR A 35 0.251 3.973 -34.711 1.00 41.41 H new ATOM 0 HG1 THR A 35 1.404 5.766 -33.733 1.00 73.13 H new ATOM 0 HG21 THR A 35 -0.101 6.277 -35.519 1.00 15.52 H new ATOM 0 HG22 THR A 35 -1.591 5.309 -35.622 1.00 15.52 H new ATOM 0 HG23 THR A 35 -1.392 6.498 -34.313 1.00 15.52 H new ATOM 524 N ASN A 36 -2.162 2.055 -34.463 1.00 0.52 N ATOM 525 CA ASN A 36 -3.070 1.342 -35.353 1.00 61.44 C ATOM 526 C ASN A 36 -4.255 0.771 -34.579 1.00 45.35 C ATOM 527 O ASN A 36 -4.555 -0.419 -34.674 1.00 15.42 O ATOM 528 CB ASN A 36 -2.328 0.215 -36.076 1.00 11.04 C ATOM 529 CG ASN A 36 -1.174 0.728 -36.916 1.00 34.14 C ATOM 530 OD1 ASN A 36 -1.292 0.867 -38.133 1.00 53.41 O ATOM 531 ND2 ASN A 36 -0.051 1.011 -36.267 1.00 43.10 N ATOM 0 H ASN A 36 -1.405 1.484 -34.086 1.00 0.52 H new ATOM 0 HA ASN A 36 -3.448 2.051 -36.090 1.00 61.44 H new ATOM 0 HB2 ASN A 36 -1.951 -0.497 -35.342 1.00 11.04 H new ATOM 0 HB3 ASN A 36 -3.027 -0.325 -36.715 1.00 11.04 H new ATOM 0 HD21 ASN A 36 0.760 1.359 -36.779 1.00 43.10 H new ATOM 0 HD22 ASN A 36 0.001 0.880 -35.257 1.00 43.10 H new ATOM 538 N TRP A 37 -4.922 1.628 -33.816 1.00 15.12 N ATOM 539 CA TRP A 37 -6.075 1.210 -33.026 1.00 30.22 C ATOM 540 C TRP A 37 -7.201 2.234 -33.121 1.00 22.50 C ATOM 541 O TRP A 37 -8.321 1.904 -33.510 1.00 4.43 O ATOM 542 CB TRP A 37 -5.672 1.011 -31.564 1.00 0.03 C ATOM 543 CG TRP A 37 -5.201 -0.379 -31.261 1.00 70.31 C ATOM 544 CD1 TRP A 37 -3.985 -0.918 -31.570 1.00 3.00 C ATOM 545 CD2 TRP A 37 -5.939 -1.407 -30.592 1.00 31.42 C ATOM 546 NE1 TRP A 37 -3.922 -2.219 -31.133 1.00 72.20 N ATOM 547 CE2 TRP A 37 -5.108 -2.543 -30.529 1.00 31.12 C ATOM 548 CE3 TRP A 37 -7.220 -1.479 -30.038 1.00 0.33 C ATOM 549 CZ2 TRP A 37 -5.519 -3.734 -29.935 1.00 41.33 C ATOM 550 CZ3 TRP A 37 -7.626 -2.661 -29.449 1.00 73.23 C ATOM 551 CH2 TRP A 37 -6.778 -3.775 -29.401 1.00 30.40 C ATOM 0 H TRP A 37 -4.685 2.616 -33.727 1.00 15.12 H new ATOM 0 HA TRP A 37 -6.436 0.263 -33.428 1.00 30.22 H new ATOM 0 HB2 TRP A 37 -4.881 1.718 -31.313 1.00 0.03 H new ATOM 0 HB3 TRP A 37 -6.523 1.246 -30.925 1.00 0.03 H new ATOM 0 HD1 TRP A 37 -3.189 -0.398 -32.083 1.00 3.00 H new ATOM 0 HE1 TRP A 37 -3.122 -2.842 -31.241 1.00 72.20 H new ATOM 0 HE3 TRP A 37 -7.881 -0.626 -30.070 1.00 0.33 H new ATOM 0 HZ2 TRP A 37 -4.867 -4.594 -29.897 1.00 41.33 H new ATOM 0 HZ3 TRP A 37 -8.614 -2.727 -29.018 1.00 73.23 H new ATOM 0 HH2 TRP A 37 -7.125 -4.684 -28.933 1.00 30.40 H new ATOM 562 N GLY A 38 -6.896 3.477 -32.763 1.00 41.55 N ATOM 563 CA GLY A 38 -7.894 4.530 -32.816 1.00 44.13 C ATOM 564 C GLY A 38 -8.810 4.522 -31.609 1.00 22.43 C ATOM 565 O GLY A 38 -8.509 3.891 -30.597 1.00 24.54 O ATOM 0 H GLY A 38 -5.976 3.774 -32.437 1.00 41.55 H new ATOM 0 HA2 GLY A 38 -7.395 5.497 -32.883 1.00 44.13 H new ATOM 0 HA3 GLY A 38 -8.490 4.416 -33.721 1.00 44.13 H new ATOM 569 N GLY A 39 -9.932 5.226 -31.714 1.00 54.34 N ATOM 570 CA GLY A 39 -10.877 5.286 -30.615 1.00 33.45 C ATOM 571 C GLY A 39 -10.298 5.964 -29.389 1.00 35.23 C ATOM 572 O GLY A 39 -9.082 6.098 -29.263 1.00 64.10 O ATOM 0 H GLY A 39 -10.204 5.757 -32.542 1.00 54.34 H new ATOM 0 HA2 GLY A 39 -11.769 5.823 -30.936 1.00 33.45 H new ATOM 0 HA3 GLY A 39 -11.190 4.275 -30.354 1.00 33.45 H new ATOM 576 N GLN A 40 -11.172 6.394 -28.484 1.00 72.31 N ATOM 577 CA GLN A 40 -10.740 7.064 -27.264 1.00 1.05 C ATOM 578 C GLN A 40 -10.442 6.051 -26.163 1.00 11.54 C ATOM 579 O GLN A 40 -9.644 6.314 -25.262 1.00 11.51 O ATOM 580 CB GLN A 40 -11.811 8.049 -26.791 1.00 24.01 C ATOM 581 CG GLN A 40 -11.242 9.300 -26.142 1.00 0.35 C ATOM 582 CD GLN A 40 -11.781 9.528 -24.743 1.00 4.21 C ATOM 583 OE1 GLN A 40 -12.588 10.429 -24.515 1.00 53.45 O ATOM 584 NE2 GLN A 40 -11.335 8.710 -23.796 1.00 54.42 N ATOM 0 H GLN A 40 -12.183 6.290 -28.573 1.00 72.31 H new ATOM 0 HA GLN A 40 -9.824 7.613 -27.485 1.00 1.05 H new ATOM 0 HB2 GLN A 40 -12.427 8.339 -27.642 1.00 24.01 H new ATOM 0 HB3 GLN A 40 -12.466 7.547 -26.080 1.00 24.01 H new ATOM 0 HG2 GLN A 40 -10.156 9.221 -26.100 1.00 0.35 H new ATOM 0 HG3 GLN A 40 -11.475 10.165 -26.763 1.00 0.35 H new ATOM 0 HE21 GLN A 40 -10.666 7.976 -24.029 1.00 54.42 H new ATOM 0 HE22 GLN A 40 -11.662 8.816 -22.835 1.00 54.42 H new ATOM 593 N LEU A 41 -11.088 4.893 -26.240 1.00 53.44 N ATOM 594 CA LEU A 41 -10.893 3.840 -25.250 1.00 10.30 C ATOM 595 C LEU A 41 -10.000 2.733 -25.801 1.00 53.11 C ATOM 596 O LEU A 41 -10.085 1.582 -25.373 1.00 24.33 O ATOM 597 CB LEU A 41 -12.242 3.258 -24.823 1.00 3.42 C ATOM 598 CG LEU A 41 -13.341 4.273 -24.507 1.00 40.44 C ATOM 599 CD1 LEU A 41 -14.642 3.563 -24.168 1.00 71.12 C ATOM 600 CD2 LEU A 41 -12.915 5.184 -23.365 1.00 24.42 C ATOM 0 H LEU A 41 -11.752 4.659 -26.978 1.00 53.44 H new ATOM 0 HA LEU A 41 -10.402 4.279 -24.381 1.00 10.30 H new ATOM 0 HB2 LEU A 41 -12.599 2.601 -25.616 1.00 3.42 H new ATOM 0 HB3 LEU A 41 -12.084 2.637 -23.941 1.00 3.42 H new ATOM 0 HG LEU A 41 -13.506 4.887 -25.392 1.00 40.44 H new ATOM 0 HD11 LEU A 41 -15.412 4.301 -23.946 1.00 71.12 H new ATOM 0 HD12 LEU A 41 -14.956 2.955 -25.016 1.00 71.12 H new ATOM 0 HD13 LEU A 41 -14.491 2.923 -23.299 1.00 71.12 H new ATOM 0 HD21 LEU A 41 -13.710 5.900 -23.154 1.00 24.42 H new ATOM 0 HD22 LEU A 41 -12.721 4.585 -22.475 1.00 24.42 H new ATOM 0 HD23 LEU A 41 -12.009 5.721 -23.646 1.00 24.42 H new ATOM 612 N CYS A 42 -9.143 3.089 -26.752 1.00 55.52 N ATOM 613 CA CYS A 42 -8.233 2.128 -27.362 1.00 20.45 C ATOM 614 C CYS A 42 -8.992 0.902 -27.863 1.00 1.24 C ATOM 615 O CYS A 42 -8.510 -0.226 -27.756 1.00 10.31 O ATOM 616 CB CYS A 42 -7.161 1.701 -26.357 1.00 2.53 C ATOM 617 SG CYS A 42 -5.906 2.979 -26.022 1.00 20.12 S ATOM 0 H CYS A 42 -9.060 4.038 -27.117 1.00 55.52 H new ATOM 0 HA CYS A 42 -7.753 2.610 -28.214 1.00 20.45 H new ATOM 0 HB2 CYS A 42 -7.645 1.428 -25.419 1.00 2.53 H new ATOM 0 HB3 CYS A 42 -6.663 0.807 -26.731 1.00 2.53 H new ATOM 622 N ASP A 43 -10.181 1.132 -28.409 1.00 44.31 N ATOM 623 CA ASP A 43 -11.006 0.048 -28.928 1.00 52.02 C ATOM 624 C ASP A 43 -10.900 -0.036 -30.448 1.00 21.33 C ATOM 625 O ASP A 43 -10.111 0.678 -31.067 1.00 22.05 O ATOM 626 CB ASP A 43 -12.466 0.248 -28.517 1.00 23.11 C ATOM 627 CG ASP A 43 -13.128 1.386 -29.269 1.00 34.44 C ATOM 628 OD1 ASP A 43 -12.882 2.556 -28.910 1.00 35.03 O ATOM 629 OD2 ASP A 43 -13.894 1.106 -30.215 1.00 63.42 O ATOM 0 H ASP A 43 -10.595 2.059 -28.504 1.00 44.31 H new ATOM 0 HA ASP A 43 -10.642 -0.888 -28.504 1.00 52.02 H new ATOM 0 HB2 ASP A 43 -13.020 -0.673 -28.696 1.00 23.11 H new ATOM 0 HB3 ASP A 43 -12.515 0.447 -27.446 1.00 23.11 H new ATOM 634 N LYS A 44 -11.699 -0.915 -31.044 1.00 10.23 N ATOM 635 CA LYS A 44 -11.696 -1.094 -32.491 1.00 12.33 C ATOM 636 C LYS A 44 -12.116 0.191 -33.199 1.00 22.44 C ATOM 637 O LYS A 44 -11.976 0.314 -34.416 1.00 3.44 O ATOM 638 CB LYS A 44 -12.634 -2.236 -32.886 1.00 34.31 C ATOM 639 CG LYS A 44 -14.029 -2.110 -32.297 1.00 3.30 C ATOM 640 CD LYS A 44 -14.323 -3.230 -31.314 1.00 24.23 C ATOM 641 CE LYS A 44 -15.152 -4.332 -31.956 1.00 12.34 C ATOM 642 NZ LYS A 44 -14.391 -5.056 -33.011 1.00 51.42 N ATOM 0 H LYS A 44 -12.357 -1.515 -30.547 1.00 10.23 H new ATOM 0 HA LYS A 44 -10.681 -1.343 -32.799 1.00 12.33 H new ATOM 0 HB2 LYS A 44 -12.710 -2.273 -33.973 1.00 34.31 H new ATOM 0 HB3 LYS A 44 -12.197 -3.181 -32.564 1.00 34.31 H new ATOM 0 HG2 LYS A 44 -14.127 -1.148 -31.794 1.00 3.30 H new ATOM 0 HG3 LYS A 44 -14.766 -2.126 -33.099 1.00 3.30 H new ATOM 0 HD2 LYS A 44 -13.386 -3.647 -30.945 1.00 24.23 H new ATOM 0 HD3 LYS A 44 -14.855 -2.828 -30.452 1.00 24.23 H new ATOM 0 HE2 LYS A 44 -15.472 -5.038 -31.190 1.00 12.34 H new ATOM 0 HE3 LYS A 44 -16.054 -3.901 -32.390 1.00 12.34 H new ATOM 0 HZ1 LYS A 44 -14.991 -5.799 -33.424 1.00 51.42 H new ATOM 0 HZ2 LYS A 44 -14.107 -4.387 -33.755 1.00 51.42 H new ATOM 0 HZ3 LYS A 44 -13.543 -5.489 -32.592 1.00 51.42 H new TER 656 LYS A 44