USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) 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 :FLIP amide:sc= -2.84 F(o=-3.3!,f=-2.8) 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= -0.133 X(o=-0.13,f=0) USER MOD Single : A 22 HIS : no HD1:sc= -1.68 K(o=-1.7,f=-2.3!) USER MOD Single : A 26 ASN : amide:sc= -0.0829 X(o=-0.083,f=-0.35) USER MOD Single : A 30 GLN :FLIP amide:sc= -0.86 F(o=-2.4!,f=-0.86) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.801 0.662 -1.230 1.00 74.31 N ATOM 2 CA ARG A 1 1.371 0.948 -1.246 1.00 42.21 C ATOM 3 C ARG A 1 0.683 0.220 -2.397 1.00 65.31 C ATOM 4 O ARG A 1 1.066 0.370 -3.558 1.00 30.31 O ATOM 5 CB ARG A 1 1.133 2.454 -1.367 1.00 13.52 C ATOM 6 CG ARG A 1 -0.064 2.947 -0.570 1.00 52.30 C ATOM 7 CD ARG A 1 0.364 3.585 0.742 1.00 5.40 C ATOM 8 NE ARG A 1 -0.601 4.576 1.210 1.00 41.30 N ATOM 9 CZ ARG A 1 -0.635 5.039 2.455 1.00 64.23 C ATOM 10 NH1 ARG A 1 0.239 4.603 3.351 1.00 22.44 N ATOM 11 NH2 ARG A 1 -1.543 5.940 2.805 1.00 54.14 N ATOM 0 H1 ARG A 1 3.247 1.168 -0.439 1.00 74.31 H new ATOM 0 H2 ARG A 1 2.949 -0.361 -1.114 1.00 74.31 H new ATOM 0 H3 ARG A 1 3.228 0.975 -2.125 1.00 74.31 H new ATOM 0 HA ARG A 1 0.944 0.593 -0.308 1.00 42.21 H new ATOM 0 HB2 ARG A 1 2.025 2.982 -1.031 1.00 13.52 H new ATOM 0 HB3 ARG A 1 0.989 2.707 -2.417 1.00 13.52 H new ATOM 0 HG2 ARG A 1 -0.623 3.671 -1.162 1.00 52.30 H new ATOM 0 HG3 ARG A 1 -0.736 2.113 -0.368 1.00 52.30 H new ATOM 0 HD2 ARG A 1 0.484 2.810 1.499 1.00 5.40 H new ATOM 0 HD3 ARG A 1 1.337 4.059 0.614 1.00 5.40 H new ATOM 0 HE ARG A 1 -1.287 4.932 0.544 1.00 41.30 H new ATOM 0 HH11 ARG A 1 0.939 3.911 3.085 1.00 22.44 H new ATOM 0 HH12 ARG A 1 0.211 4.960 4.306 1.00 22.44 H new ATOM 0 HH21 ARG A 1 -2.217 6.279 2.118 1.00 54.14 H new ATOM 0 HH22 ARG A 1 -1.568 6.294 3.761 1.00 54.14 H new ATOM 25 N CYS A 2 -0.333 -0.570 -2.067 1.00 60.13 N ATOM 26 CA CYS A 2 -1.074 -1.323 -3.072 1.00 30.21 C ATOM 27 C CYS A 2 -2.529 -1.509 -2.649 1.00 45.22 C ATOM 28 O CYS A 2 -2.897 -2.547 -2.100 1.00 54.34 O ATOM 29 CB CYS A 2 -0.420 -2.687 -3.302 1.00 73.11 C ATOM 30 SG CYS A 2 -1.305 -3.744 -4.492 1.00 74.55 S ATOM 0 H CYS A 2 -0.662 -0.705 -1.111 1.00 60.13 H new ATOM 0 HA CYS A 2 -1.054 -0.756 -4.003 1.00 30.21 H new ATOM 0 HB2 CYS A 2 0.599 -2.534 -3.656 1.00 73.11 H new ATOM 0 HB3 CYS A 2 -0.351 -3.210 -2.348 1.00 73.11 H new ATOM 35 N GLN A 3 -3.348 -0.496 -2.909 1.00 55.43 N ATOM 36 CA GLN A 3 -4.762 -0.547 -2.555 1.00 70.34 C ATOM 37 C GLN A 3 -5.498 0.684 -3.073 1.00 10.35 C ATOM 38 O GLN A 3 -6.339 1.254 -2.377 1.00 54.44 O ATOM 39 CB GLN A 3 -4.926 -0.654 -1.038 1.00 70.53 C ATOM 40 CG GLN A 3 -4.250 0.471 -0.272 1.00 52.22 C ATOM 41 CD GLN A 3 -5.129 1.042 0.823 1.00 55.12 C ATOM 42 OE1 GLN A 3 -5.874 1.998 0.602 1.00 23.02 O ATOM 43 NE2 GLN A 3 -5.049 0.458 2.012 1.00 24.34 N ATOM 0 H GLN A 3 -3.058 0.370 -3.363 1.00 55.43 H new ATOM 0 HA GLN A 3 -5.196 -1.430 -3.023 1.00 70.34 H new ATOM 0 HB2 GLN A 3 -5.989 -0.660 -0.795 1.00 70.53 H new ATOM 0 HB3 GLN A 3 -4.517 -1.607 -0.703 1.00 70.53 H new ATOM 0 HG2 GLN A 3 -3.324 0.101 0.167 1.00 52.22 H new ATOM 0 HG3 GLN A 3 -3.978 1.266 -0.966 1.00 52.22 H new ATOM 0 HE21 GLN A 3 -4.418 -0.331 2.151 1.00 24.34 H new ATOM 0 HE22 GLN A 3 -5.618 0.799 2.787 1.00 24.34 H new ATOM 52 N TYR A 4 -5.176 1.090 -4.296 1.00 24.43 N ATOM 53 CA TYR A 4 -5.804 2.256 -4.905 1.00 32.40 C ATOM 54 C TYR A 4 -5.400 2.389 -6.370 1.00 53.01 C ATOM 55 O TYR A 4 -4.275 2.776 -6.683 1.00 72.41 O ATOM 56 CB TYR A 4 -5.422 3.525 -4.141 1.00 63.34 C ATOM 57 CG TYR A 4 -6.544 4.534 -4.044 1.00 25.35 C ATOM 58 CD1 TYR A 4 -7.131 5.062 -5.187 1.00 24.01 C ATOM 59 CD2 TYR A 4 -7.016 4.960 -2.808 1.00 63.43 C ATOM 60 CE1 TYR A 4 -8.155 5.985 -5.102 1.00 74.35 C ATOM 61 CE2 TYR A 4 -8.041 5.881 -2.714 1.00 61.34 C ATOM 62 CZ TYR A 4 -8.607 6.390 -3.864 1.00 53.41 C ATOM 63 OH TYR A 4 -9.628 7.309 -3.775 1.00 2.22 O ATOM 0 H TYR A 4 -4.483 0.628 -4.885 1.00 24.43 H new ATOM 0 HA TYR A 4 -6.885 2.122 -4.856 1.00 32.40 H new ATOM 0 HB2 TYR A 4 -5.103 3.251 -3.135 1.00 63.34 H new ATOM 0 HB3 TYR A 4 -4.567 3.991 -4.631 1.00 63.34 H new ATOM 0 HD1 TYR A 4 -6.781 4.745 -6.158 1.00 24.01 H new ATOM 0 HD2 TYR A 4 -6.574 4.564 -1.906 1.00 63.43 H new ATOM 0 HE1 TYR A 4 -8.599 6.387 -6.000 1.00 74.35 H new ATOM 0 HE2 TYR A 4 -8.397 6.201 -1.746 1.00 61.34 H new ATOM 0 HH TYR A 4 -9.828 7.486 -2.832 1.00 2.22 H new ATOM 73 N GLY A 5 -6.329 2.066 -7.265 1.00 71.11 N ATOM 74 CA GLY A 5 -6.053 2.156 -8.687 1.00 5.21 C ATOM 75 C GLY A 5 -5.101 1.076 -9.162 1.00 42.31 C ATOM 76 O GLY A 5 -4.362 1.272 -10.127 1.00 71.22 O ATOM 0 H GLY A 5 -7.268 1.744 -7.030 1.00 71.11 H new ATOM 0 HA2 GLY A 5 -6.989 2.081 -9.241 1.00 5.21 H new ATOM 0 HA3 GLY A 5 -5.628 3.135 -8.910 1.00 5.21 H new ATOM 80 N TRP A 6 -5.117 -0.065 -8.483 1.00 2.44 N ATOM 81 CA TRP A 6 -4.247 -1.179 -8.840 1.00 63.24 C ATOM 82 C TRP A 6 -4.884 -2.511 -8.461 1.00 33.13 C ATOM 83 O TRP A 6 -5.074 -2.803 -7.280 1.00 73.45 O ATOM 84 CB TRP A 6 -2.889 -1.035 -8.151 1.00 0.20 C ATOM 85 CG TRP A 6 -2.093 0.135 -8.645 1.00 53.24 C ATOM 86 CD1 TRP A 6 -1.737 1.244 -7.932 1.00 52.24 C ATOM 87 CD2 TRP A 6 -1.557 0.312 -9.961 1.00 50.21 C ATOM 88 NE1 TRP A 6 -1.012 2.100 -8.726 1.00 2.22 N ATOM 89 CE2 TRP A 6 -0.887 1.551 -9.974 1.00 43.14 C ATOM 90 CE3 TRP A 6 -1.576 -0.456 -11.128 1.00 40.23 C ATOM 91 CZ2 TRP A 6 -0.244 2.037 -11.110 1.00 1.11 C ATOM 92 CZ3 TRP A 6 -0.938 0.028 -12.254 1.00 41.15 C ATOM 93 CH2 TRP A 6 -0.279 1.264 -12.239 1.00 5.43 C ATOM 0 H TRP A 6 -5.723 -0.243 -7.682 1.00 2.44 H new ATOM 0 HA TRP A 6 -4.102 -1.161 -9.920 1.00 63.24 H new ATOM 0 HB2 TRP A 6 -3.044 -0.932 -7.077 1.00 0.20 H new ATOM 0 HB3 TRP A 6 -2.313 -1.948 -8.304 1.00 0.20 H new ATOM 0 HD1 TRP A 6 -1.988 1.422 -6.897 1.00 52.24 H new ATOM 0 HE1 TRP A 6 -0.629 2.999 -8.433 1.00 2.22 H new ATOM 0 HE3 TRP A 6 -2.080 -1.411 -11.150 1.00 40.23 H new ATOM 0 HZ2 TRP A 6 0.264 2.990 -11.100 1.00 1.11 H new ATOM 0 HZ3 TRP A 6 -0.948 -0.557 -13.162 1.00 41.15 H new ATOM 0 HH2 TRP A 6 0.211 1.614 -13.136 1.00 5.43 H new ATOM 104 N GLN A 7 -5.212 -3.314 -9.468 1.00 10.11 N ATOM 105 CA GLN A 7 -5.829 -4.615 -9.238 1.00 1.14 C ATOM 106 C GLN A 7 -5.023 -5.725 -9.903 1.00 64.22 C ATOM 107 O GLN A 7 -3.937 -5.487 -10.431 1.00 54.15 O ATOM 108 CB GLN A 7 -7.264 -4.623 -9.767 1.00 31.22 C ATOM 109 CG GLN A 7 -7.353 -4.588 -11.284 1.00 14.11 C ATOM 110 CD GLN A 7 -8.782 -4.498 -11.783 1.00 32.44 C ATOM 111 OE1 GLN A 7 -8.950 -4.486 -13.100 1.00 31.23 O flip ATOM 112 NE2 GLN A 7 -9.725 -4.441 -10.993 1.00 11.43 N flip ATOM 0 H GLN A 7 -5.061 -3.087 -10.451 1.00 10.11 H new ATOM 0 HA GLN A 7 -5.845 -4.797 -8.163 1.00 1.14 H new ATOM 0 HB2 GLN A 7 -7.772 -5.516 -9.402 1.00 31.22 H new ATOM 0 HB3 GLN A 7 -7.797 -3.764 -9.360 1.00 31.22 H new ATOM 0 HG2 GLN A 7 -6.787 -3.735 -11.658 1.00 14.11 H new ATOM 0 HG3 GLN A 7 -6.885 -5.484 -11.692 1.00 14.11 H new ATOM 0 HE21 GLN A 7 -9.550 -4.453 -9.988 1.00 11.43 H new ATOM 0 HE22 GLN A 7 -10.681 -4.382 -11.343 1.00 11.43 H new ATOM 121 N GLY A 8 -5.561 -6.941 -9.873 1.00 51.43 N ATOM 122 CA GLY A 8 -4.878 -8.070 -10.477 1.00 4.24 C ATOM 123 C GLY A 8 -4.382 -9.065 -9.447 1.00 22.25 C ATOM 124 O GLY A 8 -4.813 -9.043 -8.293 1.00 31.21 O ATOM 0 H GLY A 8 -6.458 -7.164 -9.441 1.00 51.43 H new ATOM 0 HA2 GLY A 8 -5.555 -8.573 -11.168 1.00 4.24 H new ATOM 0 HA3 GLY A 8 -4.034 -7.708 -11.064 1.00 4.24 H new ATOM 128 N LEU A 9 -3.475 -9.942 -9.862 1.00 44.13 N ATOM 129 CA LEU A 9 -2.920 -10.952 -8.968 1.00 12.15 C ATOM 130 C LEU A 9 -2.366 -10.311 -7.699 1.00 41.34 C ATOM 131 O LEU A 9 -2.527 -10.843 -6.601 1.00 24.30 O ATOM 132 CB LEU A 9 -1.818 -11.741 -9.677 1.00 55.12 C ATOM 133 CG LEU A 9 -1.941 -13.264 -9.621 1.00 30.01 C ATOM 134 CD1 LEU A 9 -2.059 -13.737 -8.180 1.00 62.23 C ATOM 135 CD2 LEU A 9 -3.136 -13.734 -10.438 1.00 0.53 C ATOM 0 H LEU A 9 -3.108 -9.974 -10.813 1.00 44.13 H new ATOM 0 HA LEU A 9 -3.723 -11.634 -8.688 1.00 12.15 H new ATOM 0 HB2 LEU A 9 -1.797 -11.436 -10.723 1.00 55.12 H new ATOM 0 HB3 LEU A 9 -0.859 -11.458 -9.243 1.00 55.12 H new ATOM 0 HG LEU A 9 -1.039 -13.698 -10.052 1.00 30.01 H new ATOM 0 HD11 LEU A 9 -2.146 -14.823 -8.160 1.00 62.23 H new ATOM 0 HD12 LEU A 9 -1.172 -13.433 -7.624 1.00 62.23 H new ATOM 0 HD13 LEU A 9 -2.944 -13.294 -7.723 1.00 62.23 H new ATOM 0 HD21 LEU A 9 -3.207 -14.820 -10.386 1.00 0.53 H new ATOM 0 HD22 LEU A 9 -4.048 -13.291 -10.037 1.00 0.53 H new ATOM 0 HD23 LEU A 9 -3.010 -13.428 -11.476 1.00 0.53 H new ATOM 147 N TYR A 10 -1.715 -9.164 -7.859 1.00 10.24 N ATOM 148 CA TYR A 10 -1.137 -8.450 -6.727 1.00 2.44 C ATOM 149 C TYR A 10 -1.180 -6.942 -6.954 1.00 45.34 C ATOM 150 O TYR A 10 -1.943 -6.225 -6.306 1.00 63.00 O ATOM 151 CB TYR A 10 0.306 -8.901 -6.495 1.00 43.11 C ATOM 152 CG TYR A 10 0.419 -10.282 -5.890 1.00 61.14 C ATOM 153 CD1 TYR A 10 0.442 -10.459 -4.512 1.00 54.43 C ATOM 154 CD2 TYR A 10 0.504 -11.410 -6.697 1.00 23.44 C ATOM 155 CE1 TYR A 10 0.545 -11.718 -3.955 1.00 63.51 C ATOM 156 CE2 TYR A 10 0.607 -12.674 -6.148 1.00 73.12 C ATOM 157 CZ TYR A 10 0.627 -12.823 -4.777 1.00 60.01 C ATOM 158 OH TYR A 10 0.730 -14.080 -4.227 1.00 24.10 O ATOM 0 H TYR A 10 -1.575 -8.709 -8.761 1.00 10.24 H new ATOM 0 HA TYR A 10 -1.730 -8.683 -5.843 1.00 2.44 H new ATOM 0 HB2 TYR A 10 0.840 -8.885 -7.445 1.00 43.11 H new ATOM 0 HB3 TYR A 10 0.801 -8.185 -5.839 1.00 43.11 H new ATOM 0 HD1 TYR A 10 0.378 -9.596 -3.865 1.00 54.43 H new ATOM 0 HD2 TYR A 10 0.489 -11.297 -7.771 1.00 23.44 H new ATOM 0 HE1 TYR A 10 0.561 -11.837 -2.882 1.00 63.51 H new ATOM 0 HE2 TYR A 10 0.672 -13.541 -6.789 1.00 73.12 H new ATOM 0 HH TYR A 10 0.777 -14.748 -4.943 1.00 24.10 H new ATOM 168 N CYS A 11 -0.354 -6.466 -7.881 1.00 74.42 N ATOM 169 CA CYS A 11 -0.296 -5.044 -8.197 1.00 70.41 C ATOM 170 C CYS A 11 0.476 -4.806 -9.492 1.00 34.01 C ATOM 171 O CYS A 11 1.688 -5.010 -9.550 1.00 43.25 O ATOM 172 CB CYS A 11 0.360 -4.272 -7.050 1.00 74.43 C ATOM 173 SG CYS A 11 -0.725 -3.032 -6.273 1.00 70.03 S ATOM 0 H CYS A 11 0.284 -7.045 -8.426 1.00 74.42 H new ATOM 0 HA CYS A 11 -1.316 -4.685 -8.331 1.00 70.41 H new ATOM 0 HB2 CYS A 11 0.687 -4.981 -6.289 1.00 74.43 H new ATOM 0 HB3 CYS A 11 1.253 -3.773 -7.426 1.00 74.43 H new ATOM 178 N ASP A 12 -0.236 -4.373 -10.527 1.00 30.23 N ATOM 179 CA ASP A 12 0.381 -4.105 -11.821 1.00 22.54 C ATOM 180 C ASP A 12 -0.650 -3.586 -12.818 1.00 32.24 C ATOM 181 O ASP A 12 -0.346 -2.740 -13.658 1.00 41.51 O ATOM 182 CB ASP A 12 1.043 -5.372 -12.366 1.00 1.13 C ATOM 183 CG ASP A 12 2.367 -5.086 -13.046 1.00 63.13 C ATOM 184 OD1 ASP A 12 3.153 -4.282 -12.502 1.00 51.44 O ATOM 185 OD2 ASP A 12 2.619 -5.667 -14.122 1.00 75.53 O ATOM 0 H ASP A 12 -1.241 -4.200 -10.495 1.00 30.23 H new ATOM 0 HA ASP A 12 1.142 -3.338 -11.681 1.00 22.54 H new ATOM 0 HB2 ASP A 12 1.202 -6.076 -11.549 1.00 1.13 H new ATOM 0 HB3 ASP A 12 0.370 -5.854 -13.075 1.00 1.13 H new ATOM 190 N LYS A 13 -1.872 -4.100 -12.719 1.00 44.11 N ATOM 191 CA LYS A 13 -2.949 -3.689 -13.611 1.00 52.02 C ATOM 192 C LYS A 13 -3.623 -2.419 -13.102 1.00 3.31 C ATOM 193 O LYS A 13 -4.031 -2.342 -11.943 1.00 20.44 O ATOM 194 CB LYS A 13 -3.983 -4.809 -13.745 1.00 15.02 C ATOM 195 CG LYS A 13 -3.927 -5.534 -15.079 1.00 4.55 C ATOM 196 CD LYS A 13 -5.146 -6.415 -15.287 1.00 35.34 C ATOM 197 CE LYS A 13 -4.968 -7.777 -14.632 1.00 14.42 C ATOM 198 NZ LYS A 13 -5.371 -8.886 -15.540 1.00 53.21 N ATOM 0 H LYS A 13 -2.140 -4.802 -12.030 1.00 44.11 H new ATOM 0 HA LYS A 13 -2.517 -3.482 -14.590 1.00 52.02 H new ATOM 0 HB2 LYS A 13 -3.830 -5.531 -12.942 1.00 15.02 H new ATOM 0 HB3 LYS A 13 -4.980 -4.389 -13.611 1.00 15.02 H new ATOM 0 HG2 LYS A 13 -3.861 -4.806 -15.887 1.00 4.55 H new ATOM 0 HG3 LYS A 13 -3.025 -6.144 -15.125 1.00 4.55 H new ATOM 0 HD2 LYS A 13 -6.026 -5.923 -14.873 1.00 35.34 H new ATOM 0 HD3 LYS A 13 -5.325 -6.544 -16.354 1.00 35.34 H new ATOM 0 HE2 LYS A 13 -3.926 -7.907 -14.341 1.00 14.42 H new ATOM 0 HE3 LYS A 13 -5.562 -7.821 -13.719 1.00 14.42 H new ATOM 0 HZ1 LYS A 13 -5.235 -9.797 -15.057 1.00 53.21 H new ATOM 0 HZ2 LYS A 13 -6.373 -8.777 -15.798 1.00 53.21 H new ATOM 0 HZ3 LYS A 13 -4.787 -8.860 -16.400 1.00 53.21 H new ATOM 212 N CYS A 14 -3.737 -1.424 -13.975 1.00 71.05 N ATOM 213 CA CYS A 14 -4.362 -0.157 -13.615 1.00 72.21 C ATOM 214 C CYS A 14 -5.830 -0.136 -14.033 1.00 23.51 C ATOM 215 O CYS A 14 -6.403 0.927 -14.271 1.00 1.25 O ATOM 216 CB CYS A 14 -3.617 1.008 -14.270 1.00 75.55 C ATOM 217 SG CYS A 14 -3.876 1.137 -16.069 1.00 41.41 S ATOM 0 H CYS A 14 -3.404 -1.471 -14.938 1.00 71.05 H new ATOM 0 HA CYS A 14 -4.309 -0.050 -12.532 1.00 72.21 H new ATOM 0 HB2 CYS A 14 -3.935 1.939 -13.800 1.00 75.55 H new ATOM 0 HB3 CYS A 14 -2.550 0.900 -14.074 1.00 75.55 H new ATOM 222 N ILE A 15 -6.431 -1.318 -14.120 1.00 30.13 N ATOM 223 CA ILE A 15 -7.831 -1.435 -14.507 1.00 73.51 C ATOM 224 C ILE A 15 -8.097 -0.724 -15.829 1.00 55.41 C ATOM 225 O ILE A 15 -8.645 0.378 -15.870 1.00 55.12 O ATOM 226 CB ILE A 15 -8.765 -0.856 -13.428 1.00 5.32 C ATOM 227 CG1 ILE A 15 -8.151 -1.043 -12.039 1.00 13.45 C ATOM 228 CG2 ILE A 15 -10.134 -1.515 -13.502 1.00 24.04 C ATOM 229 CD1 ILE A 15 -9.044 -0.565 -10.915 1.00 11.22 C ATOM 0 H ILE A 15 -5.970 -2.208 -13.928 1.00 30.13 H new ATOM 0 HA ILE A 15 -8.038 -2.499 -14.621 1.00 73.51 H new ATOM 0 HB ILE A 15 -8.889 0.212 -13.610 1.00 5.32 H new ATOM 0 HG12 ILE A 15 -7.926 -2.099 -11.889 1.00 13.45 H new ATOM 0 HG13 ILE A 15 -7.204 -0.505 -11.994 1.00 13.45 H new ATOM 0 HG21 ILE A 15 -10.782 -1.095 -12.733 1.00 24.04 H new ATOM 0 HG22 ILE A 15 -10.572 -1.335 -14.484 1.00 24.04 H new ATOM 0 HG23 ILE A 15 -10.030 -2.588 -13.342 1.00 24.04 H new ATOM 0 HD11 ILE A 15 -8.545 -0.728 -9.960 1.00 11.22 H new ATOM 0 HD12 ILE A 15 -9.249 0.498 -11.040 1.00 11.22 H new ATOM 0 HD13 ILE A 15 -9.982 -1.120 -10.934 1.00 11.22 H new ATOM 241 N PRO A 16 -7.702 -1.367 -16.938 1.00 35.23 N ATOM 242 CA PRO A 16 -7.890 -0.815 -18.283 1.00 31.33 C ATOM 243 C PRO A 16 -9.356 -0.792 -18.701 1.00 34.25 C ATOM 244 O PRO A 16 -9.752 -0.016 -19.571 1.00 13.24 O ATOM 245 CB PRO A 16 -7.095 -1.774 -19.173 1.00 53.44 C ATOM 246 CG PRO A 16 -7.070 -3.058 -18.419 1.00 61.24 C ATOM 247 CD PRO A 16 -7.043 -2.683 -16.963 1.00 62.44 C ATOM 0 HA PRO A 16 -7.560 0.222 -18.348 1.00 31.33 H new ATOM 0 HB2 PRO A 16 -7.570 -1.896 -20.147 1.00 53.44 H new ATOM 0 HB3 PRO A 16 -6.087 -1.402 -19.354 1.00 53.44 H new ATOM 0 HG2 PRO A 16 -7.947 -3.663 -18.650 1.00 61.24 H new ATOM 0 HG3 PRO A 16 -6.195 -3.650 -18.686 1.00 61.24 H new ATOM 0 HD2 PRO A 16 -7.575 -3.411 -16.351 1.00 62.44 H new ATOM 0 HD3 PRO A 16 -6.024 -2.629 -16.581 1.00 62.44 H new ATOM 255 N HIS A 17 -10.159 -1.648 -18.075 1.00 2.41 N ATOM 256 CA HIS A 17 -11.583 -1.724 -18.382 1.00 22.24 C ATOM 257 C HIS A 17 -12.211 -0.334 -18.394 1.00 34.03 C ATOM 258 O HIS A 17 -12.701 0.143 -19.417 1.00 52.45 O ATOM 259 CB HIS A 17 -12.298 -2.611 -17.363 1.00 35.44 C ATOM 260 CG HIS A 17 -12.639 -3.972 -17.888 1.00 24.24 C ATOM 261 ND1 HIS A 17 -13.762 -4.670 -17.498 1.00 31.22 N ATOM 262 CD2 HIS A 17 -11.996 -4.763 -18.778 1.00 73.45 C ATOM 263 CE1 HIS A 17 -13.795 -5.832 -18.125 1.00 33.52 C ATOM 264 NE2 HIS A 17 -12.735 -5.914 -18.908 1.00 51.44 N ATOM 0 H HIS A 17 -9.848 -2.298 -17.353 1.00 2.41 H new ATOM 0 HA HIS A 17 -11.693 -2.161 -19.374 1.00 22.24 H new ATOM 0 HB2 HIS A 17 -11.667 -2.719 -16.481 1.00 35.44 H new ATOM 0 HB3 HIS A 17 -13.214 -2.115 -17.041 1.00 35.44 H new ATOM 0 HD2 HIS A 17 -11.074 -4.533 -19.291 1.00 73.45 H new ATOM 0 HE1 HIS A 17 -14.559 -6.587 -18.016 1.00 33.52 H new ATOM 0 HE2 HIS A 17 -12.503 -6.703 -19.511 1.00 51.44 H new ATOM 272 N PRO A 18 -12.199 0.332 -17.229 1.00 71.25 N ATOM 273 CA PRO A 18 -12.764 1.676 -17.080 1.00 52.24 C ATOM 274 C PRO A 18 -11.942 2.735 -17.807 1.00 25.31 C ATOM 275 O PRO A 18 -11.106 3.407 -17.204 1.00 64.34 O ATOM 276 CB PRO A 18 -12.724 1.912 -15.569 1.00 1.35 C ATOM 277 CG PRO A 18 -11.625 1.035 -15.077 1.00 70.52 C ATOM 278 CD PRO A 18 -11.632 -0.176 -15.969 1.00 60.20 C ATOM 0 HA PRO A 18 -13.763 1.748 -17.510 1.00 52.24 H new ATOM 0 HB2 PRO A 18 -12.529 2.959 -15.337 1.00 1.35 H new ATOM 0 HB3 PRO A 18 -13.675 1.654 -15.103 1.00 1.35 H new ATOM 0 HG2 PRO A 18 -10.665 1.549 -15.124 1.00 70.52 H new ATOM 0 HG3 PRO A 18 -11.786 0.754 -14.036 1.00 70.52 H new ATOM 0 HD2 PRO A 18 -10.628 -0.575 -16.112 1.00 60.20 H new ATOM 0 HD3 PRO A 18 -12.238 -0.980 -15.551 1.00 60.20 H new ATOM 286 N GLY A 19 -12.185 2.878 -19.106 1.00 43.23 N ATOM 287 CA GLY A 19 -11.458 3.857 -19.893 1.00 51.33 C ATOM 288 C GLY A 19 -10.608 3.218 -20.973 1.00 23.21 C ATOM 289 O GLY A 19 -9.770 3.879 -21.587 1.00 52.23 O ATOM 0 H GLY A 19 -12.872 2.334 -19.627 1.00 43.23 H new ATOM 0 HA2 GLY A 19 -12.166 4.547 -20.353 1.00 51.33 H new ATOM 0 HA3 GLY A 19 -10.820 4.447 -19.234 1.00 51.33 H new ATOM 293 N CYS A 20 -10.821 1.927 -21.205 1.00 22.25 N ATOM 294 CA CYS A 20 -10.066 1.196 -22.216 1.00 13.14 C ATOM 295 C CYS A 20 -10.535 -0.254 -22.302 1.00 3.35 C ATOM 296 O CYS A 20 -11.362 -0.699 -21.506 1.00 11.51 O ATOM 297 CB CYS A 20 -8.570 1.242 -21.898 1.00 54.42 C ATOM 298 SG CYS A 20 -7.504 1.410 -23.365 1.00 62.15 S ATOM 0 H CYS A 20 -11.511 1.365 -20.706 1.00 22.25 H new ATOM 0 HA CYS A 20 -10.240 1.674 -23.180 1.00 13.14 H new ATOM 0 HB2 CYS A 20 -8.378 2.077 -21.225 1.00 54.42 H new ATOM 0 HB3 CYS A 20 -8.295 0.333 -21.364 1.00 54.42 H new ATOM 303 N VAL A 21 -9.999 -0.986 -23.273 1.00 20.21 N ATOM 304 CA VAL A 21 -10.360 -2.386 -23.463 1.00 12.03 C ATOM 305 C VAL A 21 -9.119 -3.264 -23.573 1.00 3.12 C ATOM 306 O VAL A 21 -8.948 -4.216 -22.810 1.00 53.40 O ATOM 307 CB VAL A 21 -11.224 -2.577 -24.724 1.00 2.33 C ATOM 308 CG1 VAL A 21 -11.741 -4.005 -24.806 1.00 12.32 C ATOM 309 CG2 VAL A 21 -12.375 -1.582 -24.736 1.00 20.30 C ATOM 0 H VAL A 21 -9.313 -0.633 -23.940 1.00 20.21 H new ATOM 0 HA VAL A 21 -10.937 -2.685 -22.588 1.00 12.03 H new ATOM 0 HB VAL A 21 -10.604 -2.391 -25.601 1.00 2.33 H new ATOM 0 HG11 VAL A 21 -12.349 -4.121 -25.703 1.00 12.32 H new ATOM 0 HG12 VAL A 21 -10.898 -4.695 -24.847 1.00 12.32 H new ATOM 0 HG13 VAL A 21 -12.347 -4.224 -23.926 1.00 12.32 H new ATOM 0 HG21 VAL A 21 -12.975 -1.731 -25.634 1.00 20.30 H new ATOM 0 HG22 VAL A 21 -12.997 -1.735 -23.854 1.00 20.30 H new ATOM 0 HG23 VAL A 21 -11.978 -0.567 -24.729 1.00 20.30 H new ATOM 319 N HIS A 22 -8.253 -2.938 -24.527 1.00 44.30 N ATOM 320 CA HIS A 22 -7.025 -3.696 -24.737 1.00 24.33 C ATOM 321 C HIS A 22 -5.804 -2.784 -24.668 1.00 2.35 C ATOM 322 O HIS A 22 -5.931 -1.560 -24.649 1.00 72.25 O ATOM 323 CB HIS A 22 -7.066 -4.411 -26.088 1.00 2.31 C ATOM 324 CG HIS A 22 -8.355 -5.128 -26.347 1.00 23.21 C ATOM 325 ND1 HIS A 22 -8.606 -6.408 -25.901 1.00 32.53 N ATOM 326 CD2 HIS A 22 -9.468 -4.737 -27.009 1.00 53.23 C ATOM 327 CE1 HIS A 22 -9.818 -6.774 -26.279 1.00 20.12 C ATOM 328 NE2 HIS A 22 -10.363 -5.777 -26.953 1.00 24.32 N ATOM 0 H HIS A 22 -8.379 -2.154 -25.167 1.00 44.30 H new ATOM 0 HA HIS A 22 -6.947 -4.439 -23.943 1.00 24.33 H new ATOM 0 HB2 HIS A 22 -6.900 -3.682 -26.881 1.00 2.31 H new ATOM 0 HB3 HIS A 22 -6.245 -5.127 -26.136 1.00 2.31 H new ATOM 0 HD2 HIS A 22 -9.624 -3.784 -27.492 1.00 53.23 H new ATOM 0 HE1 HIS A 22 -10.284 -7.726 -26.072 1.00 20.12 H new ATOM 0 HE2 HIS A 22 -11.296 -5.779 -27.365 1.00 24.32 H new ATOM 336 N GLY A 23 -4.620 -3.388 -24.628 1.00 71.32 N ATOM 337 CA GLY A 23 -3.394 -2.615 -24.560 1.00 50.14 C ATOM 338 C GLY A 23 -2.670 -2.791 -23.241 1.00 23.14 C ATOM 339 O GLY A 23 -2.729 -3.859 -22.630 1.00 52.12 O ATOM 0 H GLY A 23 -4.488 -4.399 -24.641 1.00 71.32 H new ATOM 0 HA2 GLY A 23 -2.735 -2.913 -25.375 1.00 50.14 H new ATOM 0 HA3 GLY A 23 -3.625 -1.560 -24.706 1.00 50.14 H new ATOM 343 N ILE A 24 -1.983 -1.743 -22.800 1.00 2.51 N ATOM 344 CA ILE A 24 -1.244 -1.787 -21.544 1.00 64.05 C ATOM 345 C ILE A 24 -1.281 -0.437 -20.836 1.00 75.21 C ATOM 346 O ILE A 24 -1.917 0.506 -21.308 1.00 1.33 O ATOM 347 CB ILE A 24 0.224 -2.195 -21.770 1.00 3.13 C ATOM 348 CG1 ILE A 24 0.910 -1.211 -22.720 1.00 73.23 C ATOM 349 CG2 ILE A 24 0.302 -3.612 -22.318 1.00 42.24 C ATOM 350 CD1 ILE A 24 2.327 -0.868 -22.316 1.00 75.25 C ATOM 0 H ILE A 24 -1.923 -0.853 -23.294 1.00 2.51 H new ATOM 0 HA ILE A 24 -1.730 -2.536 -20.918 1.00 64.05 H new ATOM 0 HB ILE A 24 0.744 -2.168 -20.813 1.00 3.13 H new ATOM 0 HG12 ILE A 24 0.920 -1.635 -23.724 1.00 73.23 H new ATOM 0 HG13 ILE A 24 0.322 -0.294 -22.767 1.00 73.23 H new ATOM 0 HG21 ILE A 24 1.346 -3.885 -22.472 1.00 42.24 H new ATOM 0 HG22 ILE A 24 -0.153 -4.302 -21.608 1.00 42.24 H new ATOM 0 HG23 ILE A 24 -0.231 -3.665 -23.267 1.00 42.24 H new ATOM 0 HD11 ILE A 24 2.750 -0.166 -23.035 1.00 75.25 H new ATOM 0 HD12 ILE A 24 2.323 -0.414 -21.325 1.00 75.25 H new ATOM 0 HD13 ILE A 24 2.930 -1.776 -22.297 1.00 75.25 H new ATOM 362 N CYS A 25 -0.595 -0.351 -19.701 1.00 74.24 N ATOM 363 CA CYS A 25 -0.548 0.883 -18.927 1.00 54.22 C ATOM 364 C CYS A 25 0.474 0.779 -17.799 1.00 45.45 C ATOM 365 O CYS A 25 0.697 -0.297 -17.247 1.00 42.01 O ATOM 366 CB CYS A 25 -1.929 1.201 -18.350 1.00 73.14 C ATOM 367 SG CYS A 25 -2.439 0.099 -16.993 1.00 35.24 S ATOM 0 H CYS A 25 -0.064 -1.122 -19.297 1.00 74.24 H new ATOM 0 HA CYS A 25 -0.246 1.690 -19.595 1.00 54.22 H new ATOM 0 HB2 CYS A 25 -1.932 2.230 -17.989 1.00 73.14 H new ATOM 0 HB3 CYS A 25 -2.668 1.141 -19.149 1.00 73.14 H new ATOM 372 N ASN A 26 1.093 1.907 -17.464 1.00 21.24 N ATOM 373 CA ASN A 26 2.093 1.943 -16.402 1.00 55.21 C ATOM 374 C ASN A 26 1.613 2.797 -15.232 1.00 73.12 C ATOM 375 O ASN A 26 2.044 2.607 -14.095 1.00 53.14 O ATOM 376 CB ASN A 26 3.417 2.491 -16.938 1.00 74.14 C ATOM 377 CG ASN A 26 4.381 2.862 -15.828 1.00 71.33 C ATOM 378 OD1 ASN A 26 4.628 2.072 -14.916 1.00 43.54 O ATOM 379 ND2 ASN A 26 4.931 4.068 -15.901 1.00 15.42 N ATOM 0 H ASN A 26 0.920 2.807 -17.912 1.00 21.24 H new ATOM 0 HA ASN A 26 2.246 0.924 -16.047 1.00 55.21 H new ATOM 0 HB2 ASN A 26 3.881 1.745 -17.584 1.00 74.14 H new ATOM 0 HB3 ASN A 26 3.221 3.369 -17.554 1.00 74.14 H new ATOM 0 HD21 ASN A 26 5.588 4.373 -15.183 1.00 15.42 H new ATOM 0 HD22 ASN A 26 4.697 4.689 -16.675 1.00 15.42 H new ATOM 386 N GLU A 27 0.718 3.737 -15.520 1.00 72.24 N ATOM 387 CA GLU A 27 0.180 4.619 -14.492 1.00 10.52 C ATOM 388 C GLU A 27 -1.277 4.280 -14.191 1.00 70.10 C ATOM 389 O GLU A 27 -1.967 3.636 -14.982 1.00 24.54 O ATOM 390 CB GLU A 27 0.294 6.081 -14.932 1.00 22.44 C ATOM 391 CG GLU A 27 1.465 6.816 -14.301 1.00 53.20 C ATOM 392 CD GLU A 27 1.538 8.270 -14.727 1.00 32.23 C ATOM 393 OE1 GLU A 27 0.738 8.673 -15.597 1.00 11.41 O ATOM 394 OE2 GLU A 27 2.394 9.003 -14.191 1.00 3.34 O ATOM 0 H GLU A 27 0.351 3.907 -16.456 1.00 72.24 H new ATOM 0 HA GLU A 27 0.764 4.473 -13.583 1.00 10.52 H new ATOM 0 HB2 GLU A 27 0.394 6.119 -16.017 1.00 22.44 H new ATOM 0 HB3 GLU A 27 -0.630 6.601 -14.679 1.00 22.44 H new ATOM 0 HG2 GLU A 27 1.380 6.763 -13.216 1.00 53.20 H new ATOM 0 HG3 GLU A 27 2.394 6.314 -14.573 1.00 53.20 H new ATOM 401 N PRO A 28 -1.758 4.723 -13.020 1.00 23.12 N ATOM 402 CA PRO A 28 -3.137 4.478 -12.587 1.00 4.34 C ATOM 403 C PRO A 28 -4.151 5.263 -13.411 1.00 71.14 C ATOM 404 O PRO A 28 -4.001 6.468 -13.615 1.00 21.33 O ATOM 405 CB PRO A 28 -3.142 4.959 -11.133 1.00 55.24 C ATOM 406 CG PRO A 28 -2.046 5.965 -11.063 1.00 23.12 C ATOM 407 CD PRO A 28 -0.992 5.497 -12.028 1.00 51.24 C ATOM 0 HA PRO A 28 -3.423 3.433 -12.706 1.00 4.34 H new ATOM 0 HB2 PRO A 28 -4.102 5.400 -10.865 1.00 55.24 H new ATOM 0 HB3 PRO A 28 -2.967 4.134 -10.443 1.00 55.24 H new ATOM 0 HG2 PRO A 28 -2.409 6.957 -11.332 1.00 23.12 H new ATOM 0 HG3 PRO A 28 -1.645 6.036 -10.052 1.00 23.12 H new ATOM 0 HD2 PRO A 28 -0.469 6.335 -12.489 1.00 51.24 H new ATOM 0 HD3 PRO A 28 -0.239 4.883 -11.534 1.00 51.24 H new ATOM 415 N TRP A 29 -5.183 4.573 -13.883 1.00 60.23 N ATOM 416 CA TRP A 29 -6.223 5.206 -14.686 1.00 41.31 C ATOM 417 C TRP A 29 -5.650 5.744 -15.993 1.00 31.12 C ATOM 418 O TRP A 29 -5.426 6.946 -16.134 1.00 31.23 O ATOM 419 CB TRP A 29 -6.883 6.340 -13.900 1.00 34.22 C ATOM 420 CG TRP A 29 -7.259 5.953 -12.501 1.00 61.55 C ATOM 421 CD1 TRP A 29 -6.982 6.645 -11.357 1.00 73.51 C ATOM 422 CD2 TRP A 29 -7.978 4.781 -12.101 1.00 0.25 C ATOM 423 NE1 TRP A 29 -7.486 5.974 -10.269 1.00 30.23 N ATOM 424 CE2 TRP A 29 -8.102 4.828 -10.698 1.00 52.31 C ATOM 425 CE3 TRP A 29 -8.531 3.698 -12.789 1.00 42.45 C ATOM 426 CZ2 TRP A 29 -8.755 3.833 -9.975 1.00 40.51 C ATOM 427 CZ3 TRP A 29 -9.178 2.712 -12.070 1.00 70.34 C ATOM 428 CH2 TRP A 29 -9.287 2.785 -10.675 1.00 64.23 C ATOM 0 H TRP A 29 -5.322 3.575 -13.724 1.00 60.23 H new ATOM 0 HA TRP A 29 -6.974 4.452 -14.923 1.00 41.31 H new ATOM 0 HB2 TRP A 29 -6.203 7.191 -13.864 1.00 34.22 H new ATOM 0 HB3 TRP A 29 -7.776 6.669 -14.431 1.00 34.22 H new ATOM 0 HD1 TRP A 29 -6.446 7.582 -11.314 1.00 73.51 H new ATOM 0 HE1 TRP A 29 -7.413 6.280 -9.299 1.00 30.23 H new ATOM 0 HE3 TRP A 29 -8.454 3.633 -13.864 1.00 42.45 H new ATOM 0 HZ2 TRP A 29 -8.838 3.887 -8.900 1.00 40.51 H new ATOM 0 HZ3 TRP A 29 -9.607 1.870 -12.592 1.00 70.34 H new ATOM 0 HH2 TRP A 29 -9.801 1.999 -10.142 1.00 64.23 H new ATOM 439 N GLN A 30 -5.416 4.847 -16.945 1.00 21.41 N ATOM 440 CA GLN A 30 -4.868 5.233 -18.240 1.00 75.10 C ATOM 441 C GLN A 30 -5.381 4.313 -19.344 1.00 2.43 C ATOM 442 O GLN A 30 -6.185 3.415 -19.094 1.00 64.52 O ATOM 443 CB GLN A 30 -3.340 5.200 -18.201 1.00 43.24 C ATOM 444 CG GLN A 30 -2.700 6.578 -18.257 1.00 51.21 C ATOM 445 CD GLN A 30 -1.902 6.800 -19.527 1.00 12.32 C ATOM 446 OE1 GLN A 30 -0.650 6.359 -19.524 1.00 2.31 O flip ATOM 447 NE2 GLN A 30 -2.406 7.362 -20.500 1.00 4.50 N flip ATOM 0 H GLN A 30 -5.597 3.848 -16.844 1.00 21.41 H new ATOM 0 HA GLN A 30 -5.197 6.249 -18.457 1.00 75.10 H new ATOM 0 HB2 GLN A 30 -3.019 4.696 -17.289 1.00 43.24 H new ATOM 0 HB3 GLN A 30 -2.976 4.605 -19.039 1.00 43.24 H new ATOM 0 HG2 GLN A 30 -3.477 7.339 -18.183 1.00 51.21 H new ATOM 0 HG3 GLN A 30 -2.046 6.706 -17.394 1.00 51.21 H new ATOM 0 HE21 GLN A 30 -3.373 7.685 -20.458 1.00 4.50 H new ATOM 0 HE22 GLN A 30 -1.857 7.504 -21.348 1.00 4.50 H new ATOM 456 N CYS A 31 -4.911 4.544 -20.565 1.00 1.40 N ATOM 457 CA CYS A 31 -5.322 3.738 -21.708 1.00 45.10 C ATOM 458 C CYS A 31 -4.315 3.860 -22.849 1.00 34.51 C ATOM 459 O CYS A 31 -4.291 4.861 -23.566 1.00 72.53 O ATOM 460 CB CYS A 31 -6.709 4.167 -22.189 1.00 71.03 C ATOM 461 SG CYS A 31 -7.244 3.358 -23.732 1.00 0.45 S ATOM 0 H CYS A 31 -4.245 5.283 -20.788 1.00 1.40 H new ATOM 0 HA CYS A 31 -5.362 2.696 -21.391 1.00 45.10 H new ATOM 0 HB2 CYS A 31 -7.436 3.950 -21.407 1.00 71.03 H new ATOM 0 HB3 CYS A 31 -6.713 5.247 -22.337 1.00 71.03 H new ATOM 466 N LEU A 32 -3.487 2.834 -23.011 1.00 3.01 N ATOM 467 CA LEU A 32 -2.478 2.825 -24.065 1.00 21.43 C ATOM 468 C LEU A 32 -2.775 1.737 -25.093 1.00 5.43 C ATOM 469 O LEU A 32 -3.474 0.767 -24.802 1.00 32.15 O ATOM 470 CB LEU A 32 -1.087 2.609 -23.465 1.00 13.42 C ATOM 471 CG LEU A 32 -0.756 3.439 -22.224 1.00 1.21 C ATOM 472 CD1 LEU A 32 0.659 3.146 -21.748 1.00 55.41 C ATOM 473 CD2 LEU A 32 -0.927 4.923 -22.514 1.00 4.34 C ATOM 0 H LEU A 32 -3.494 1.998 -22.427 1.00 3.01 H new ATOM 0 HA LEU A 32 -2.504 3.792 -24.568 1.00 21.43 H new ATOM 0 HB2 LEU A 32 -0.983 1.554 -23.211 1.00 13.42 H new ATOM 0 HB3 LEU A 32 -0.344 2.827 -24.232 1.00 13.42 H new ATOM 0 HG LEU A 32 -1.449 3.162 -21.429 1.00 1.21 H new ATOM 0 HD11 LEU A 32 0.877 3.746 -20.864 1.00 55.41 H new ATOM 0 HD12 LEU A 32 0.748 2.088 -21.500 1.00 55.41 H new ATOM 0 HD13 LEU A 32 1.367 3.394 -22.538 1.00 55.41 H new ATOM 0 HD21 LEU A 32 -0.687 5.498 -21.620 1.00 4.34 H new ATOM 0 HD22 LEU A 32 -0.258 5.215 -23.324 1.00 4.34 H new ATOM 0 HD23 LEU A 32 -1.958 5.120 -22.807 1.00 4.34 H new ATOM 485 N CYS A 33 -2.236 1.905 -26.296 1.00 12.41 N ATOM 486 CA CYS A 33 -2.441 0.938 -27.368 1.00 1.55 C ATOM 487 C CYS A 33 -1.672 1.345 -28.621 1.00 53.35 C ATOM 488 O CYS A 33 -1.222 2.484 -28.743 1.00 14.21 O ATOM 489 CB CYS A 33 -3.931 0.810 -27.689 1.00 32.21 C ATOM 490 SG CYS A 33 -4.781 2.404 -27.926 1.00 31.42 S ATOM 0 H CYS A 33 -1.654 2.702 -26.553 1.00 12.41 H new ATOM 0 HA CYS A 33 -2.065 -0.028 -27.030 1.00 1.55 H new ATOM 0 HB2 CYS A 33 -4.047 0.211 -28.592 1.00 32.21 H new ATOM 0 HB3 CYS A 33 -4.420 0.266 -26.881 1.00 32.21 H new ATOM 495 N GLU A 34 -1.527 0.406 -29.551 1.00 23.24 N ATOM 496 CA GLU A 34 -0.812 0.667 -30.795 1.00 32.14 C ATOM 497 C GLU A 34 -1.566 1.678 -31.653 1.00 51.41 C ATOM 498 O GLU A 34 -2.693 2.061 -31.338 1.00 35.34 O ATOM 499 CB GLU A 34 -0.612 -0.633 -31.576 1.00 70.23 C ATOM 500 CG GLU A 34 0.721 -1.309 -31.302 1.00 32.30 C ATOM 501 CD GLU A 34 0.836 -2.665 -31.971 1.00 34.43 C ATOM 502 OE1 GLU A 34 0.258 -2.839 -33.064 1.00 34.43 O ATOM 503 OE2 GLU A 34 1.504 -3.553 -31.400 1.00 44.33 O ATOM 0 H GLU A 34 -1.895 -0.542 -29.467 1.00 23.24 H new ATOM 0 HA GLU A 34 0.163 1.085 -30.544 1.00 32.14 H new ATOM 0 HB2 GLU A 34 -1.418 -1.324 -31.328 1.00 70.23 H new ATOM 0 HB3 GLU A 34 -0.690 -0.422 -32.642 1.00 70.23 H new ATOM 0 HG2 GLU A 34 1.529 -0.666 -31.651 1.00 32.30 H new ATOM 0 HG3 GLU A 34 0.850 -1.427 -30.226 1.00 32.30 H new ATOM 510 N THR A 35 -0.935 2.109 -32.741 1.00 52.31 N ATOM 511 CA THR A 35 -1.544 3.077 -33.645 1.00 0.33 C ATOM 512 C THR A 35 -2.658 2.438 -34.466 1.00 0.13 C ATOM 513 O THR A 35 -3.597 3.113 -34.887 1.00 23.54 O ATOM 514 CB THR A 35 -0.501 3.686 -34.601 1.00 73.03 C ATOM 515 OG1 THR A 35 0.604 4.207 -33.854 1.00 73.22 O ATOM 516 CG2 THR A 35 -1.119 4.794 -35.441 1.00 71.54 C ATOM 0 H THR A 35 -0.002 1.803 -33.017 1.00 52.31 H new ATOM 0 HA THR A 35 -1.963 3.869 -33.024 1.00 0.33 H new ATOM 0 HB THR A 35 -0.149 2.899 -35.268 1.00 73.03 H new ATOM 0 HG1 THR A 35 1.263 4.591 -34.469 1.00 73.22 H new ATOM 0 HG21 THR A 35 -0.364 5.209 -36.108 1.00 71.54 H new ATOM 0 HG22 THR A 35 -1.941 4.388 -36.031 1.00 71.54 H new ATOM 0 HG23 THR A 35 -1.496 5.580 -34.786 1.00 71.54 H new ATOM 524 N ASN A 36 -2.548 1.133 -34.689 1.00 64.53 N ATOM 525 CA ASN A 36 -3.547 0.402 -35.460 1.00 62.05 C ATOM 526 C ASN A 36 -4.938 0.590 -34.864 1.00 74.11 C ATOM 527 O ASN A 36 -5.941 0.554 -35.578 1.00 44.32 O ATOM 528 CB ASN A 36 -3.197 -1.087 -35.508 1.00 3.35 C ATOM 529 CG ASN A 36 -3.038 -1.599 -36.926 1.00 43.31 C ATOM 530 OD1 ASN A 36 -3.805 -2.447 -37.381 1.00 54.45 O ATOM 531 ND2 ASN A 36 -2.037 -1.085 -37.632 1.00 12.42 N ATOM 0 H ASN A 36 -1.777 0.560 -34.347 1.00 64.53 H new ATOM 0 HA ASN A 36 -3.549 0.800 -36.475 1.00 62.05 H new ATOM 0 HB2 ASN A 36 -2.272 -1.258 -34.957 1.00 3.35 H new ATOM 0 HB3 ASN A 36 -3.978 -1.657 -35.004 1.00 3.35 H new ATOM 0 HD21 ASN A 36 -1.880 -1.392 -38.592 1.00 12.42 H new ATOM 0 HD22 ASN A 36 -1.426 -0.384 -37.214 1.00 12.42 H new ATOM 538 N TRP A 37 -4.992 0.790 -33.552 1.00 45.54 N ATOM 539 CA TRP A 37 -6.260 0.985 -32.860 1.00 34.21 C ATOM 540 C TRP A 37 -6.841 2.362 -33.164 1.00 20.54 C ATOM 541 O TRP A 37 -7.844 2.481 -33.866 1.00 10.43 O ATOM 542 CB TRP A 37 -6.072 0.819 -31.351 1.00 71.41 C ATOM 543 CG TRP A 37 -5.592 -0.546 -30.959 1.00 74.22 C ATOM 544 CD1 TRP A 37 -4.303 -0.997 -30.971 1.00 52.41 C ATOM 545 CD2 TRP A 37 -6.397 -1.638 -30.499 1.00 44.14 C ATOM 546 NE1 TRP A 37 -4.258 -2.303 -30.546 1.00 45.45 N ATOM 547 CE2 TRP A 37 -5.528 -2.719 -30.250 1.00 55.12 C ATOM 548 CE3 TRP A 37 -7.765 -1.807 -30.272 1.00 0.12 C ATOM 549 CZ2 TRP A 37 -5.986 -3.949 -29.787 1.00 33.33 C ATOM 550 CZ3 TRP A 37 -8.218 -3.029 -29.812 1.00 41.21 C ATOM 551 CH2 TRP A 37 -7.331 -4.087 -29.573 1.00 1.12 C ATOM 0 H TRP A 37 -4.172 0.821 -32.946 1.00 45.54 H new ATOM 0 HA TRP A 37 -6.960 0.230 -33.217 1.00 34.21 H new ATOM 0 HB2 TRP A 37 -5.358 1.563 -30.997 1.00 71.41 H new ATOM 0 HB3 TRP A 37 -7.018 1.021 -30.850 1.00 71.41 H new ATOM 0 HD1 TRP A 37 -3.445 -0.413 -31.270 1.00 52.41 H new ATOM 0 HE1 TRP A 37 -3.415 -2.871 -30.464 1.00 45.45 H new ATOM 0 HE3 TRP A 37 -8.456 -0.997 -30.453 1.00 0.12 H new ATOM 0 HZ2 TRP A 37 -5.304 -4.766 -29.603 1.00 33.33 H new ATOM 0 HZ3 TRP A 37 -9.274 -3.171 -29.634 1.00 41.21 H new ATOM 0 HH2 TRP A 37 -7.716 -5.030 -29.213 1.00 1.12 H new ATOM 562 N GLY A 38 -6.203 3.399 -32.630 1.00 14.21 N ATOM 563 CA GLY A 38 -6.672 4.754 -32.856 1.00 21.10 C ATOM 564 C GLY A 38 -8.077 4.976 -32.333 1.00 11.31 C ATOM 565 O GLY A 38 -9.056 4.652 -33.004 1.00 64.52 O ATOM 0 H GLY A 38 -5.370 3.325 -32.045 1.00 14.21 H new ATOM 0 HA2 GLY A 38 -5.993 5.456 -32.372 1.00 21.10 H new ATOM 0 HA3 GLY A 38 -6.647 4.971 -33.924 1.00 21.10 H new ATOM 569 N GLY A 39 -8.178 5.531 -31.128 1.00 70.25 N ATOM 570 CA GLY A 39 -9.478 5.785 -30.535 1.00 61.23 C ATOM 571 C GLY A 39 -9.375 6.408 -29.157 1.00 44.15 C ATOM 572 O GLY A 39 -8.324 6.928 -28.782 1.00 70.42 O ATOM 0 H GLY A 39 -7.383 5.809 -30.553 1.00 70.25 H new ATOM 0 HA2 GLY A 39 -10.049 6.446 -31.187 1.00 61.23 H new ATOM 0 HA3 GLY A 39 -10.032 4.849 -30.467 1.00 61.23 H new ATOM 576 N GLN A 40 -10.468 6.358 -28.404 1.00 30.15 N ATOM 577 CA GLN A 40 -10.496 6.925 -27.060 1.00 62.34 C ATOM 578 C GLN A 40 -10.253 5.847 -26.009 1.00 61.54 C ATOM 579 O GLN A 40 -9.549 6.072 -25.024 1.00 44.24 O ATOM 580 CB GLN A 40 -11.837 7.613 -26.802 1.00 34.41 C ATOM 581 CG GLN A 40 -11.736 9.126 -26.703 1.00 50.12 C ATOM 582 CD GLN A 40 -11.459 9.602 -25.291 1.00 21.43 C ATOM 583 OE1 GLN A 40 -10.311 9.625 -24.845 1.00 51.22 O ATOM 584 NE2 GLN A 40 -12.511 9.984 -24.577 1.00 55.12 N ATOM 0 H GLN A 40 -11.346 5.931 -28.701 1.00 30.15 H new ATOM 0 HA GLN A 40 -9.697 7.663 -26.988 1.00 62.34 H new ATOM 0 HB2 GLN A 40 -12.528 7.355 -27.604 1.00 34.41 H new ATOM 0 HB3 GLN A 40 -12.263 7.224 -25.877 1.00 34.41 H new ATOM 0 HG2 GLN A 40 -10.943 9.477 -27.363 1.00 50.12 H new ATOM 0 HG3 GLN A 40 -12.665 9.572 -27.057 1.00 50.12 H new ATOM 0 HE21 GLN A 40 -13.445 9.949 -24.986 1.00 55.12 H new ATOM 0 HE22 GLN A 40 -12.385 10.313 -23.620 1.00 55.12 H new ATOM 593 N LEU A 41 -10.840 4.675 -26.225 1.00 33.32 N ATOM 594 CA LEU A 41 -10.688 3.560 -25.296 1.00 11.44 C ATOM 595 C LEU A 41 -9.989 2.383 -25.967 1.00 63.12 C ATOM 596 O LEU A 41 -10.099 1.242 -25.517 1.00 54.11 O ATOM 597 CB LEU A 41 -12.055 3.122 -24.766 1.00 64.10 C ATOM 598 CG LEU A 41 -13.069 4.239 -24.520 1.00 1.35 C ATOM 599 CD1 LEU A 41 -14.426 3.658 -24.154 1.00 24.51 C ATOM 600 CD2 LEU A 41 -12.576 5.176 -23.426 1.00 23.41 C ATOM 0 H LEU A 41 -11.426 4.472 -27.035 1.00 33.32 H new ATOM 0 HA LEU A 41 -10.072 3.896 -24.462 1.00 11.44 H new ATOM 0 HB2 LEU A 41 -12.488 2.416 -25.474 1.00 64.10 H new ATOM 0 HB3 LEU A 41 -11.904 2.583 -23.831 1.00 64.10 H new ATOM 0 HG LEU A 41 -13.178 4.812 -25.440 1.00 1.35 H new ATOM 0 HD11 LEU A 41 -15.135 4.468 -23.983 1.00 24.51 H new ATOM 0 HD12 LEU A 41 -14.784 3.029 -24.969 1.00 24.51 H new ATOM 0 HD13 LEU A 41 -14.333 3.060 -23.248 1.00 24.51 H new ATOM 0 HD21 LEU A 41 -13.311 5.965 -23.264 1.00 23.41 H new ATOM 0 HD22 LEU A 41 -12.437 4.615 -22.502 1.00 23.41 H new ATOM 0 HD23 LEU A 41 -11.627 5.620 -23.727 1.00 23.41 H new ATOM 612 N CYS A 42 -9.266 2.667 -27.046 1.00 14.43 N ATOM 613 CA CYS A 42 -8.547 1.633 -27.779 1.00 43.43 C ATOM 614 C CYS A 42 -9.473 0.474 -28.135 1.00 50.11 C ATOM 615 O CYS A 42 -9.127 -0.692 -27.944 1.00 42.23 O ATOM 616 CB CYS A 42 -7.365 1.121 -26.953 1.00 51.42 C ATOM 617 SG CYS A 42 -6.198 2.422 -26.440 1.00 4.12 S ATOM 0 H CYS A 42 -9.163 3.606 -27.432 1.00 14.43 H new ATOM 0 HA CYS A 42 -8.172 2.072 -28.704 1.00 43.43 H new ATOM 0 HB2 CYS A 42 -7.747 0.619 -26.064 1.00 51.42 H new ATOM 0 HB3 CYS A 42 -6.826 0.373 -27.534 1.00 51.42 H new ATOM 622 N ASP A 43 -10.651 0.803 -28.653 1.00 52.30 N ATOM 623 CA ASP A 43 -11.627 -0.210 -29.037 1.00 55.41 C ATOM 624 C ASP A 43 -11.658 -0.388 -30.552 1.00 14.31 C ATOM 625 O ASP A 43 -11.948 -1.474 -31.055 1.00 12.44 O ATOM 626 CB ASP A 43 -13.018 0.173 -28.528 1.00 20.55 C ATOM 627 CG ASP A 43 -13.511 1.480 -29.115 1.00 44.40 C ATOM 628 OD1 ASP A 43 -14.134 1.447 -30.196 1.00 54.01 O ATOM 629 OD2 ASP A 43 -13.272 2.538 -28.494 1.00 63.51 O ATOM 0 H ASP A 43 -10.953 1.763 -28.817 1.00 52.30 H new ATOM 0 HA ASP A 43 -11.330 -1.156 -28.584 1.00 55.41 H new ATOM 0 HB2 ASP A 43 -13.723 -0.621 -28.774 1.00 20.55 H new ATOM 0 HB3 ASP A 43 -12.995 0.252 -27.441 1.00 20.55 H new ATOM 634 N LYS A 44 -11.359 0.686 -31.275 1.00 1.01 N ATOM 635 CA LYS A 44 -11.352 0.650 -32.733 1.00 22.15 C ATOM 636 C LYS A 44 -9.925 0.684 -33.271 1.00 20.13 C ATOM 637 O LYS A 44 -9.628 0.091 -34.308 1.00 72.31 O ATOM 638 CB LYS A 44 -12.149 1.828 -33.296 1.00 51.33 C ATOM 639 CG LYS A 44 -11.556 3.184 -32.953 1.00 64.34 C ATOM 640 CD LYS A 44 -12.579 4.087 -32.286 1.00 5.53 C ATOM 641 CE LYS A 44 -13.492 4.746 -33.308 1.00 74.51 C ATOM 642 NZ LYS A 44 -14.920 4.380 -33.093 1.00 22.51 N ATOM 0 H LYS A 44 -11.118 1.593 -30.875 1.00 1.01 H new ATOM 0 HA LYS A 44 -11.819 -0.282 -33.051 1.00 22.15 H new ATOM 0 HB2 LYS A 44 -12.208 1.731 -34.380 1.00 51.33 H new ATOM 0 HB3 LYS A 44 -13.169 1.780 -32.915 1.00 51.33 H new ATOM 0 HG2 LYS A 44 -10.700 3.051 -32.291 1.00 64.34 H new ATOM 0 HG3 LYS A 44 -11.186 3.660 -33.861 1.00 64.34 H new ATOM 0 HD2 LYS A 44 -13.177 3.505 -31.584 1.00 5.53 H new ATOM 0 HD3 LYS A 44 -12.066 4.855 -31.707 1.00 5.53 H new ATOM 0 HE2 LYS A 44 -13.382 5.829 -33.249 1.00 74.51 H new ATOM 0 HE3 LYS A 44 -13.188 4.449 -34.312 1.00 74.51 H new ATOM 0 HZ1 LYS A 44 -15.510 4.849 -33.809 1.00 22.51 H new ATOM 0 HZ2 LYS A 44 -15.030 3.349 -33.174 1.00 22.51 H new ATOM 0 HZ3 LYS A 44 -15.218 4.686 -32.145 1.00 22.51 H new TER 656 LYS A 44