USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 208 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 7 ASN :FLIP amide:sc= -0.474 F(o=-4.2!,f=-0.47) USER MOD Single : A 9 ASN : amide:sc= 0.00115 X(o=0.0011,f=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.831 X(o=-0.83,f=-0.44) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0275 USER MOD Single : A 21 LYS NZ :NH3+ -174:sc= 0.031 (180deg=-0.0623) USER MOD Single : A 32 THR OG1 : rot 12:sc= 0.785 USER MOD Single : A 34 THR OG1 : rot -170:sc= -0.0512 USER MOD Single : A 37 LYS NZ :NH3+ -165:sc= 1.25 (180deg=1.22) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 30 N GLY A 3 -5.615 3.463 0.568 1.00 0.00 N ATOM 31 CA GLY A 3 -5.029 4.703 0.104 1.00 0.00 C ATOM 32 C GLY A 3 -5.506 5.048 -1.290 1.00 0.00 C ATOM 33 O GLY A 3 -6.120 6.090 -1.509 1.00 0.00 O ATOM 0 HA2 GLY A 3 -5.289 5.510 0.790 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.942 4.618 0.108 1.00 0.00 H new ATOM 37 N CYS A 4 -5.225 4.159 -2.232 1.00 0.00 N ATOM 38 CA CYS A 4 -5.623 4.337 -3.620 1.00 0.00 C ATOM 39 C CYS A 4 -7.144 4.443 -3.749 1.00 0.00 C ATOM 40 O CYS A 4 -7.886 3.716 -3.078 1.00 0.00 O ATOM 41 CB CYS A 4 -5.115 3.151 -4.443 1.00 0.00 C ATOM 42 SG CYS A 4 -3.808 2.184 -3.609 1.00 0.00 S ATOM 0 H CYS A 4 -4.714 3.294 -2.055 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.188 5.265 -3.992 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.953 2.492 -4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.731 3.518 -5.395 1.00 0.00 H new ATOM 47 N PRO A 5 -7.637 5.336 -4.622 1.00 0.00 N ATOM 48 CA PRO A 5 -6.810 6.209 -5.451 1.00 0.00 C ATOM 49 C PRO A 5 -6.662 7.623 -4.888 1.00 0.00 C ATOM 50 O PRO A 5 -6.054 8.484 -5.513 1.00 0.00 O ATOM 51 CB PRO A 5 -7.608 6.261 -6.752 1.00 0.00 C ATOM 52 CG PRO A 5 -9.034 5.951 -6.382 1.00 0.00 C ATOM 53 CD PRO A 5 -9.054 5.537 -4.928 1.00 0.00 C ATOM 0 HA PRO A 5 -5.789 5.837 -5.537 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.531 7.244 -7.217 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.226 5.537 -7.472 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.668 6.824 -6.540 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.427 5.153 -7.012 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -9.498 6.306 -4.296 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.633 4.626 -4.776 1.00 0.00 H new ATOM 61 N PHE A 6 -7.233 7.851 -3.717 1.00 0.00 N ATOM 62 CA PHE A 6 -7.180 9.164 -3.077 1.00 0.00 C ATOM 63 C PHE A 6 -5.762 9.511 -2.634 1.00 0.00 C ATOM 64 O PHE A 6 -5.234 10.566 -2.975 1.00 0.00 O ATOM 65 CB PHE A 6 -8.126 9.207 -1.874 1.00 0.00 C ATOM 66 CG PHE A 6 -9.579 9.133 -2.248 1.00 0.00 C ATOM 67 CD1 PHE A 6 -10.263 10.270 -2.649 1.00 0.00 C ATOM 68 CD2 PHE A 6 -10.262 7.928 -2.197 1.00 0.00 C ATOM 69 CE1 PHE A 6 -11.600 10.206 -2.992 1.00 0.00 C ATOM 70 CE2 PHE A 6 -11.599 7.858 -2.540 1.00 0.00 C ATOM 71 CZ PHE A 6 -12.269 8.998 -2.938 1.00 0.00 C ATOM 0 H PHE A 6 -7.741 7.144 -3.185 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.497 9.904 -3.812 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.889 8.379 -1.206 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.949 10.127 -1.316 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.745 11.217 -2.694 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.743 7.033 -1.886 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -12.122 11.099 -3.302 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -12.119 6.913 -2.497 1.00 0.00 H new ATOM 0 HZ PHE A 6 -13.314 8.946 -3.207 1.00 0.00 H new ATOM 81 N ASN A 7 -5.154 8.616 -1.873 1.00 0.00 N ATOM 82 CA ASN A 7 -3.801 8.826 -1.374 1.00 0.00 C ATOM 83 C ASN A 7 -2.954 7.588 -1.630 1.00 0.00 C ATOM 84 O ASN A 7 -2.348 7.028 -0.713 1.00 0.00 O ATOM 85 CB ASN A 7 -3.820 9.148 0.127 1.00 0.00 C ATOM 86 CG ASN A 7 -4.493 10.473 0.445 1.00 0.00 C ATOM 87 OD1 ASN A 7 -3.714 11.546 0.495 1.00 0.00 O flip ATOM 88 ND2 ASN A 7 -5.703 10.532 0.658 1.00 0.00 N flip ATOM 0 H ASN A 7 -5.576 7.733 -1.585 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.366 9.674 -1.903 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.337 8.348 0.657 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.796 9.168 0.501 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.271 9.686 0.611 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.138 11.427 0.882 1.00 0.00 H new ATOM 95 N GLU A 8 -2.917 7.163 -2.884 1.00 0.00 N ATOM 96 CA GLU A 8 -2.157 5.986 -3.270 1.00 0.00 C ATOM 97 C GLU A 8 -0.663 6.220 -3.096 1.00 0.00 C ATOM 98 O GLU A 8 0.050 5.364 -2.566 1.00 0.00 O ATOM 99 CB GLU A 8 -2.482 5.583 -4.713 1.00 0.00 C ATOM 100 CG GLU A 8 -3.133 6.681 -5.545 1.00 0.00 C ATOM 101 CD GLU A 8 -2.147 7.726 -6.018 1.00 0.00 C ATOM 102 OE1 GLU A 8 -1.791 8.614 -5.214 1.00 0.00 O ATOM 103 OE2 GLU A 8 -1.714 7.652 -7.182 1.00 0.00 O ATOM 0 H GLU A 8 -3.407 7.619 -3.654 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.446 5.166 -2.613 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.561 5.269 -5.205 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.144 4.718 -4.695 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.622 6.233 -6.410 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.911 7.164 -4.954 1.00 0.00 H new ATOM 110 N ASN A 9 -0.202 7.384 -3.524 1.00 0.00 N ATOM 111 CA ASN A 9 1.204 7.744 -3.408 1.00 0.00 C ATOM 112 C ASN A 9 1.600 7.855 -1.946 1.00 0.00 C ATOM 113 O ASN A 9 2.704 7.477 -1.564 1.00 0.00 O ATOM 114 CB ASN A 9 1.489 9.061 -4.132 1.00 0.00 C ATOM 115 CG ASN A 9 1.842 8.853 -5.592 1.00 0.00 C ATOM 116 OD1 ASN A 9 3.013 8.711 -5.946 1.00 0.00 O ATOM 117 ND2 ASN A 9 0.833 8.819 -6.448 1.00 0.00 N ATOM 0 H ASN A 9 -0.784 8.100 -3.958 1.00 0.00 H new ATOM 0 HA ASN A 9 1.797 6.959 -3.876 1.00 0.00 H new ATOM 0 HB2 ASN A 9 0.615 9.708 -4.061 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.309 9.577 -3.633 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.012 8.671 -7.441 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.123 8.941 -6.114 1.00 0.00 H new ATOM 124 N GLU A 10 0.673 8.336 -1.127 1.00 0.00 N ATOM 125 CA GLU A 10 0.918 8.493 0.302 1.00 0.00 C ATOM 126 C GLU A 10 1.053 7.129 0.959 1.00 0.00 C ATOM 127 O GLU A 10 1.944 6.905 1.780 1.00 0.00 O ATOM 128 CB GLU A 10 -0.217 9.286 0.953 1.00 0.00 C ATOM 129 CG GLU A 10 -0.562 10.570 0.217 1.00 0.00 C ATOM 130 CD GLU A 10 0.570 11.576 0.226 1.00 0.00 C ATOM 131 OE1 GLU A 10 1.528 11.397 -0.552 1.00 0.00 O ATOM 132 OE2 GLU A 10 0.494 12.543 1.010 1.00 0.00 O ATOM 0 H GLU A 10 -0.258 8.625 -1.428 1.00 0.00 H new ATOM 0 HA GLU A 10 1.848 9.044 0.440 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.106 8.657 1.005 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.062 9.529 1.978 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.823 10.333 -0.814 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.444 11.019 0.674 1.00 0.00 H new ATOM 139 N CYS A 11 0.170 6.210 0.587 1.00 0.00 N ATOM 140 CA CYS A 11 0.218 4.860 1.126 1.00 0.00 C ATOM 141 C CYS A 11 1.502 4.185 0.650 1.00 0.00 C ATOM 142 O CYS A 11 2.135 3.428 1.387 1.00 0.00 O ATOM 143 CB CYS A 11 -1.012 4.053 0.689 1.00 0.00 C ATOM 144 SG CYS A 11 -1.532 2.784 1.893 1.00 0.00 S ATOM 0 H CYS A 11 -0.583 6.375 -0.081 1.00 0.00 H new ATOM 0 HA CYS A 11 0.211 4.905 2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.842 4.739 0.518 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.797 3.569 -0.264 1.00 0.00 H new ATOM 149 N HIS A 12 1.894 4.505 -0.581 1.00 0.00 N ATOM 150 CA HIS A 12 3.109 3.967 -1.176 1.00 0.00 C ATOM 151 C HIS A 12 4.332 4.528 -0.452 1.00 0.00 C ATOM 152 O HIS A 12 5.260 3.791 -0.121 1.00 0.00 O ATOM 153 CB HIS A 12 3.163 4.321 -2.669 1.00 0.00 C ATOM 154 CG HIS A 12 4.151 3.517 -3.463 1.00 0.00 C ATOM 155 ND1 HIS A 12 3.792 2.736 -4.543 1.00 0.00 N ATOM 156 CD2 HIS A 12 5.493 3.392 -3.348 1.00 0.00 C ATOM 157 CE1 HIS A 12 4.871 2.171 -5.054 1.00 0.00 C ATOM 158 NE2 HIS A 12 5.916 2.552 -4.347 1.00 0.00 N ATOM 0 H HIS A 12 1.379 5.142 -1.189 1.00 0.00 H new ATOM 0 HA HIS A 12 3.108 2.882 -1.075 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.171 4.182 -3.099 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.409 5.378 -2.770 1.00 0.00 H new ATOM 0 HD2 HIS A 12 6.117 3.867 -2.606 1.00 0.00 H new ATOM 0 HE1 HIS A 12 4.893 1.509 -5.907 1.00 0.00 H new ATOM 0 HE2 HIS A 12 6.881 2.269 -4.515 1.00 0.00 H new ATOM 167 N ALA A 13 4.322 5.838 -0.212 1.00 0.00 N ATOM 168 CA ALA A 13 5.415 6.505 0.485 1.00 0.00 C ATOM 169 C ALA A 13 5.564 5.931 1.884 1.00 0.00 C ATOM 170 O ALA A 13 6.670 5.614 2.320 1.00 0.00 O ATOM 171 CB ALA A 13 5.175 8.007 0.545 1.00 0.00 C ATOM 0 H ALA A 13 3.564 6.460 -0.493 1.00 0.00 H new ATOM 0 HA ALA A 13 6.340 6.332 -0.066 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.002 8.487 1.069 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.107 8.405 -0.467 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.244 8.206 1.076 1.00 0.00 H new ATOM 177 N HIS A 14 4.436 5.796 2.580 1.00 0.00 N ATOM 178 CA HIS A 14 4.429 5.223 3.922 1.00 0.00 C ATOM 179 C HIS A 14 5.008 3.821 3.883 1.00 0.00 C ATOM 180 O HIS A 14 5.839 3.452 4.707 1.00 0.00 O ATOM 181 CB HIS A 14 3.007 5.157 4.474 1.00 0.00 C ATOM 182 CG HIS A 14 2.929 4.583 5.860 1.00 0.00 C ATOM 183 ND1 HIS A 14 3.836 4.885 6.857 1.00 0.00 N ATOM 184 CD2 HIS A 14 2.060 3.696 6.403 1.00 0.00 C ATOM 185 CE1 HIS A 14 3.529 4.208 7.950 1.00 0.00 C ATOM 186 NE2 HIS A 14 2.456 3.482 7.701 1.00 0.00 N ATOM 0 H HIS A 14 3.517 6.076 2.236 1.00 0.00 H new ATOM 0 HA HIS A 14 5.033 5.860 4.569 1.00 0.00 H new ATOM 0 HB2 HIS A 14 2.581 6.160 4.480 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.393 4.554 3.804 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.214 3.242 5.908 1.00 0.00 H new ATOM 0 HE1 HIS A 14 4.065 4.243 8.887 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.994 2.861 8.366 1.00 0.00 H new ATOM 195 N CYS A 15 4.533 3.053 2.921 1.00 0.00 N ATOM 196 CA CYS A 15 4.982 1.680 2.716 1.00 0.00 C ATOM 197 C CYS A 15 6.499 1.628 2.565 1.00 0.00 C ATOM 198 O CYS A 15 7.173 0.755 3.121 1.00 0.00 O ATOM 199 CB CYS A 15 4.297 1.101 1.476 1.00 0.00 C ATOM 200 SG CYS A 15 5.024 -0.447 0.857 1.00 0.00 S ATOM 0 H CYS A 15 3.823 3.360 2.256 1.00 0.00 H new ATOM 0 HA CYS A 15 4.711 1.082 3.586 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.246 0.926 1.707 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.329 1.845 0.680 1.00 0.00 H new ATOM 205 N LEU A 16 7.026 2.603 1.848 1.00 0.00 N ATOM 206 CA LEU A 16 8.457 2.706 1.605 1.00 0.00 C ATOM 207 C LEU A 16 9.231 2.921 2.902 1.00 0.00 C ATOM 208 O LEU A 16 10.405 2.554 3.000 1.00 0.00 O ATOM 209 CB LEU A 16 8.741 3.852 0.638 1.00 0.00 C ATOM 210 CG LEU A 16 9.040 3.430 -0.802 1.00 0.00 C ATOM 211 CD1 LEU A 16 8.011 2.422 -1.284 1.00 0.00 C ATOM 212 CD2 LEU A 16 9.064 4.640 -1.719 1.00 0.00 C ATOM 0 H LEU A 16 6.477 3.346 1.417 1.00 0.00 H new ATOM 0 HA LEU A 16 8.789 1.765 1.166 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.882 4.523 0.632 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.589 4.423 1.016 1.00 0.00 H new ATOM 0 HG LEU A 16 10.023 2.961 -0.825 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.238 2.132 -2.310 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.038 1.540 -0.644 1.00 0.00 H new ATOM 0 HD13 LEU A 16 7.018 2.869 -1.245 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.278 4.320 -2.739 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.094 5.137 -1.691 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.837 5.333 -1.387 1.00 0.00 H new ATOM 224 N SER A 17 8.572 3.515 3.887 1.00 0.00 N ATOM 225 CA SER A 17 9.199 3.785 5.173 1.00 0.00 C ATOM 226 C SER A 17 9.218 2.539 6.060 1.00 0.00 C ATOM 227 O SER A 17 9.950 2.488 7.045 1.00 0.00 O ATOM 228 CB SER A 17 8.465 4.919 5.894 1.00 0.00 C ATOM 229 OG SER A 17 7.701 5.699 4.987 1.00 0.00 O ATOM 0 H SER A 17 7.601 3.820 3.820 1.00 0.00 H new ATOM 0 HA SER A 17 10.230 4.083 4.981 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.810 4.502 6.659 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.188 5.555 6.405 1.00 0.00 H new ATOM 0 HG SER A 17 7.242 6.414 5.476 1.00 0.00 H new ATOM 235 N ILE A 18 8.431 1.523 5.707 1.00 0.00 N ATOM 236 CA ILE A 18 8.378 0.306 6.513 1.00 0.00 C ATOM 237 C ILE A 18 9.297 -0.777 5.951 1.00 0.00 C ATOM 238 O ILE A 18 9.015 -1.969 6.065 1.00 0.00 O ATOM 239 CB ILE A 18 6.943 -0.260 6.655 1.00 0.00 C ATOM 240 CG1 ILE A 18 5.911 0.663 6.003 1.00 0.00 C ATOM 241 CG2 ILE A 18 6.606 -0.460 8.127 1.00 0.00 C ATOM 242 CD1 ILE A 18 4.509 0.091 5.981 1.00 0.00 C ATOM 0 H ILE A 18 7.831 1.518 4.882 1.00 0.00 H new ATOM 0 HA ILE A 18 8.724 0.595 7.505 1.00 0.00 H new ATOM 0 HB ILE A 18 6.908 -1.220 6.140 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.898 1.613 6.537 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.223 0.877 4.981 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.595 -0.858 8.218 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.313 -1.161 8.570 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.668 0.496 8.647 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.834 0.801 5.504 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.506 -0.844 5.421 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.176 -0.096 7.002 1.00 0.00 H new ATOM 254 N GLY A 19 10.386 -0.354 5.321 1.00 0.00 N ATOM 255 CA GLY A 19 11.348 -1.295 4.771 1.00 0.00 C ATOM 256 C GLY A 19 10.915 -1.908 3.453 1.00 0.00 C ATOM 257 O GLY A 19 11.610 -2.770 2.905 1.00 0.00 O ATOM 0 H GLY A 19 10.622 0.628 5.180 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.301 -0.786 4.629 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.517 -2.093 5.494 1.00 0.00 H new ATOM 261 N ARG A 20 9.778 -1.472 2.935 1.00 0.00 N ATOM 262 CA ARG A 20 9.270 -1.987 1.673 1.00 0.00 C ATOM 263 C ARG A 20 9.665 -1.045 0.538 1.00 0.00 C ATOM 264 O ARG A 20 9.855 0.152 0.755 1.00 0.00 O ATOM 265 CB ARG A 20 7.749 -2.151 1.733 1.00 0.00 C ATOM 266 CG ARG A 20 7.281 -3.236 2.695 1.00 0.00 C ATOM 267 CD ARG A 20 6.505 -2.655 3.870 1.00 0.00 C ATOM 268 NE ARG A 20 5.687 -3.665 4.547 1.00 0.00 N ATOM 269 CZ ARG A 20 5.911 -4.113 5.785 1.00 0.00 C ATOM 270 NH1 ARG A 20 6.960 -3.685 6.479 1.00 0.00 N ATOM 271 NH2 ARG A 20 5.086 -4.997 6.328 1.00 0.00 N ATOM 0 H ARG A 20 9.189 -0.762 3.369 1.00 0.00 H new ATOM 0 HA ARG A 20 9.708 -2.968 1.487 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.303 -1.201 2.028 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.379 -2.381 0.734 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.652 -3.948 2.161 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.144 -3.789 3.067 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.203 -2.218 4.584 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.863 -1.848 3.516 1.00 0.00 H new ATOM 0 HE ARG A 20 4.892 -4.052 4.038 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.603 -3.008 6.067 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.123 -4.033 7.424 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.281 -5.334 5.800 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.256 -5.340 7.273 1.00 0.00 H new ATOM 285 N LYS A 21 9.834 -1.583 -0.665 1.00 0.00 N ATOM 286 CA LYS A 21 10.224 -0.753 -1.803 1.00 0.00 C ATOM 287 C LYS A 21 9.055 -0.518 -2.749 1.00 0.00 C ATOM 288 O LYS A 21 9.035 0.457 -3.500 1.00 0.00 O ATOM 289 CB LYS A 21 11.412 -1.360 -2.562 1.00 0.00 C ATOM 290 CG LYS A 21 12.720 -1.440 -1.765 1.00 0.00 C ATOM 291 CD LYS A 21 12.774 -0.462 -0.590 1.00 0.00 C ATOM 292 CE LYS A 21 12.741 0.994 -1.035 1.00 0.00 C ATOM 293 NZ LYS A 21 12.083 1.862 -0.016 1.00 0.00 N ATOM 0 H LYS A 21 9.710 -2.573 -0.878 1.00 0.00 H new ATOM 0 HA LYS A 21 10.535 0.211 -1.401 1.00 0.00 H new ATOM 0 HB2 LYS A 21 11.141 -2.364 -2.887 1.00 0.00 H new ATOM 0 HB3 LYS A 21 11.588 -0.770 -3.462 1.00 0.00 H new ATOM 0 HG2 LYS A 21 12.847 -2.455 -1.390 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.557 -1.240 -2.434 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.932 -0.653 0.076 1.00 0.00 H new ATOM 0 HD3 LYS A 21 13.682 -0.641 -0.015 1.00 0.00 H new ATOM 0 HE2 LYS A 21 13.758 1.345 -1.211 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.207 1.074 -1.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.986 2.827 -0.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.142 1.481 0.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.662 1.884 0.847 1.00 0.00 H new ATOM 307 N PHE A 22 8.084 -1.410 -2.705 1.00 0.00 N ATOM 308 CA PHE A 22 6.903 -1.297 -3.546 1.00 0.00 C ATOM 309 C PHE A 22 5.680 -1.680 -2.737 1.00 0.00 C ATOM 310 O PHE A 22 5.787 -2.448 -1.779 1.00 0.00 O ATOM 311 CB PHE A 22 6.978 -2.200 -4.782 1.00 0.00 C ATOM 312 CG PHE A 22 8.370 -2.467 -5.287 1.00 0.00 C ATOM 313 CD1 PHE A 22 8.993 -1.577 -6.148 1.00 0.00 C ATOM 314 CD2 PHE A 22 9.054 -3.611 -4.903 1.00 0.00 C ATOM 315 CE1 PHE A 22 10.271 -1.821 -6.614 1.00 0.00 C ATOM 316 CE2 PHE A 22 10.332 -3.860 -5.366 1.00 0.00 C ATOM 317 CZ PHE A 22 10.941 -2.964 -6.223 1.00 0.00 C ATOM 0 H PHE A 22 8.088 -2.226 -2.093 1.00 0.00 H new ATOM 0 HA PHE A 22 6.842 -0.264 -3.889 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.503 -3.153 -4.547 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.398 -1.743 -5.584 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.474 -0.682 -6.458 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.582 -4.316 -4.234 1.00 0.00 H new ATOM 0 HE1 PHE A 22 10.745 -1.119 -7.283 1.00 0.00 H new ATOM 0 HE2 PHE A 22 10.854 -4.754 -5.058 1.00 0.00 H new ATOM 0 HZ PHE A 22 11.939 -3.157 -6.587 1.00 0.00 H new ATOM 327 N GLY A 23 4.532 -1.164 -3.135 1.00 0.00 N ATOM 328 CA GLY A 23 3.302 -1.459 -2.430 1.00 0.00 C ATOM 329 C GLY A 23 2.156 -0.566 -2.857 1.00 0.00 C ATOM 330 O GLY A 23 2.357 0.613 -3.162 1.00 0.00 O ATOM 0 H GLY A 23 4.427 -0.543 -3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.030 -2.500 -2.602 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.466 -1.346 -1.358 1.00 0.00 H new ATOM 334 N PHE A 24 0.961 -1.140 -2.894 1.00 0.00 N ATOM 335 CA PHE A 24 -0.253 -0.423 -3.268 1.00 0.00 C ATOM 336 C PHE A 24 -1.464 -1.264 -2.895 1.00 0.00 C ATOM 337 O PHE A 24 -1.318 -2.424 -2.521 1.00 0.00 O ATOM 338 CB PHE A 24 -0.278 -0.089 -4.767 1.00 0.00 C ATOM 339 CG PHE A 24 -0.230 -1.292 -5.673 1.00 0.00 C ATOM 340 CD1 PHE A 24 0.979 -1.891 -5.992 1.00 0.00 C ATOM 341 CD2 PHE A 24 -1.394 -1.821 -6.207 1.00 0.00 C ATOM 342 CE1 PHE A 24 1.026 -2.992 -6.824 1.00 0.00 C ATOM 343 CE2 PHE A 24 -1.355 -2.923 -7.040 1.00 0.00 C ATOM 344 CZ PHE A 24 -0.142 -3.510 -7.348 1.00 0.00 C ATOM 0 H PHE A 24 0.805 -2.121 -2.664 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.276 0.522 -2.726 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.182 0.479 -4.985 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.569 0.558 -4.997 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.896 -1.491 -5.584 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.344 -1.366 -5.969 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.975 -3.448 -7.065 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.270 -3.325 -7.449 1.00 0.00 H new ATOM 0 HZ PHE A 24 -0.108 -4.372 -7.997 1.00 0.00 H new ATOM 354 N CYS A 25 -2.648 -0.685 -2.990 1.00 0.00 N ATOM 355 CA CYS A 25 -3.875 -1.391 -2.642 1.00 0.00 C ATOM 356 C CYS A 25 -4.090 -2.611 -3.530 1.00 0.00 C ATOM 357 O CYS A 25 -4.308 -2.483 -4.734 1.00 0.00 O ATOM 358 CB CYS A 25 -5.073 -0.451 -2.766 1.00 0.00 C ATOM 359 SG CYS A 25 -4.777 1.219 -2.101 1.00 0.00 S ATOM 0 H CYS A 25 -2.789 0.275 -3.306 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.780 -1.733 -1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.350 -0.369 -3.817 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.923 -0.892 -2.246 1.00 0.00 H new ATOM 364 N ALA A 26 -4.033 -3.788 -2.926 1.00 0.00 N ATOM 365 CA ALA A 26 -4.223 -5.030 -3.656 1.00 0.00 C ATOM 366 C ALA A 26 -5.230 -5.929 -2.945 1.00 0.00 C ATOM 367 O ALA A 26 -4.878 -6.675 -2.032 1.00 0.00 O ATOM 368 CB ALA A 26 -2.893 -5.750 -3.834 1.00 0.00 C ATOM 0 H ALA A 26 -3.856 -3.908 -1.929 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.621 -4.790 -4.642 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.052 -6.678 -4.383 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.206 -5.113 -4.391 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.467 -5.975 -2.856 1.00 0.00 H new ATOM 448 N THR A 32 -6.736 -3.056 0.696 1.00 0.00 N ATOM 449 CA THR A 32 -5.738 -2.457 1.560 1.00 0.00 C ATOM 450 C THR A 32 -4.398 -2.422 0.836 1.00 0.00 C ATOM 451 O THR A 32 -4.156 -3.229 -0.063 1.00 0.00 O ATOM 452 CB THR A 32 -5.600 -3.260 2.867 1.00 0.00 C ATOM 453 OG1 THR A 32 -6.789 -4.032 3.089 1.00 0.00 O ATOM 454 CG2 THR A 32 -5.363 -2.333 4.050 1.00 0.00 C ATOM 0 HA THR A 32 -6.050 -1.443 1.808 1.00 0.00 H new ATOM 0 HB THR A 32 -4.743 -3.926 2.773 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.339 -4.026 2.278 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.269 -2.923 4.962 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.447 -1.765 3.889 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.203 -1.646 4.148 1.00 0.00 H new ATOM 462 N CYS A 33 -3.538 -1.484 1.200 1.00 0.00 N ATOM 463 CA CYS A 33 -2.240 -1.384 0.560 1.00 0.00 C ATOM 464 C CYS A 33 -1.370 -2.569 0.937 1.00 0.00 C ATOM 465 O CYS A 33 -1.069 -2.791 2.108 1.00 0.00 O ATOM 466 CB CYS A 33 -1.526 -0.090 0.938 1.00 0.00 C ATOM 467 SG CYS A 33 -2.547 1.413 0.786 1.00 0.00 S ATOM 0 H CYS A 33 -3.714 -0.790 1.926 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.408 -1.382 -0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.174 -0.172 1.966 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.644 0.020 0.307 1.00 0.00 H new ATOM 472 N THR A 34 -1.003 -3.333 -0.065 1.00 0.00 N ATOM 473 CA THR A 34 -0.157 -4.497 0.113 1.00 0.00 C ATOM 474 C THR A 34 1.209 -4.228 -0.502 1.00 0.00 C ATOM 475 O THR A 34 1.303 -3.769 -1.643 1.00 0.00 O ATOM 476 CB THR A 34 -0.789 -5.737 -0.542 1.00 0.00 C ATOM 477 OG1 THR A 34 -2.214 -5.681 -0.392 1.00 0.00 O ATOM 478 CG2 THR A 34 -0.259 -7.016 0.089 1.00 0.00 C ATOM 0 H THR A 34 -1.282 -3.167 -1.032 1.00 0.00 H new ATOM 0 HA THR A 34 -0.049 -4.691 1.180 1.00 0.00 H new ATOM 0 HB THR A 34 -0.526 -5.742 -1.600 1.00 0.00 H new ATOM 0 HG1 THR A 34 -2.606 -6.537 -0.665 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.722 -7.878 -0.392 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.822 -7.065 -0.041 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.497 -7.023 1.153 1.00 0.00 H new ATOM 486 N CYS A 35 2.260 -4.485 0.253 1.00 0.00 N ATOM 487 CA CYS A 35 3.607 -4.240 -0.228 1.00 0.00 C ATOM 488 C CYS A 35 4.348 -5.542 -0.511 1.00 0.00 C ATOM 489 O CYS A 35 3.836 -6.628 -0.238 1.00 0.00 O ATOM 490 CB CYS A 35 4.371 -3.406 0.793 1.00 0.00 C ATOM 491 SG CYS A 35 3.572 -1.820 1.198 1.00 0.00 S ATOM 0 H CYS A 35 2.208 -4.862 1.199 1.00 0.00 H new ATOM 0 HA CYS A 35 3.539 -3.692 -1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.487 -3.987 1.708 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.373 -3.210 0.411 1.00 0.00 H new ATOM 496 N GLY A 36 5.552 -5.422 -1.070 1.00 0.00 N ATOM 497 CA GLY A 36 6.359 -6.594 -1.382 1.00 0.00 C ATOM 498 C GLY A 36 6.678 -7.418 -0.150 1.00 0.00 C ATOM 499 O GLY A 36 6.746 -8.642 -0.209 1.00 0.00 O ATOM 0 H GLY A 36 5.985 -4.531 -1.313 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.829 -7.215 -2.105 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.288 -6.277 -1.855 1.00 0.00 H new ATOM 503 N LYS A 37 6.874 -6.735 0.966 1.00 0.00 N ATOM 504 CA LYS A 37 7.171 -7.393 2.230 1.00 0.00 C ATOM 505 C LYS A 37 5.946 -7.335 3.128 1.00 0.00 C ATOM 506 O LYS A 37 6.068 -7.199 4.345 1.00 0.00 O ATOM 507 CB LYS A 37 8.352 -6.714 2.932 1.00 0.00 C ATOM 508 CG LYS A 37 9.665 -6.794 2.171 1.00 0.00 C ATOM 509 CD LYS A 37 10.762 -6.036 2.902 1.00 0.00 C ATOM 510 CE LYS A 37 12.057 -6.011 2.109 1.00 0.00 C ATOM 511 NZ LYS A 37 13.073 -5.123 2.741 1.00 0.00 N ATOM 0 H LYS A 37 6.833 -5.717 1.023 1.00 0.00 H new ATOM 0 HA LYS A 37 7.437 -8.431 2.029 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.106 -5.665 3.098 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.486 -7.169 3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.957 -7.837 2.050 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.536 -6.381 1.171 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.433 -5.014 3.092 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.939 -6.500 3.872 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.456 -7.022 2.031 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.856 -5.669 1.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.835 -4.928 2.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.624 -4.229 3.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 13.470 -5.592 3.580 1.00 0.00 H new ATOM 525 N GLN A 38 4.773 -7.424 2.501 1.00 0.00 N ATOM 526 CA GLN A 38 3.499 -7.362 3.207 1.00 0.00 C ATOM 527 C GLN A 38 3.370 -6.012 3.908 1.00 0.00 C ATOM 528 O GLN A 38 3.678 -4.984 3.261 1.00 0.00 O ATOM 529 CB GLN A 38 3.368 -8.521 4.206 1.00 0.00 C ATOM 530 CG GLN A 38 1.933 -8.815 4.619 1.00 0.00 C ATOM 531 CD GLN A 38 1.808 -10.059 5.479 1.00 0.00 C ATOM 532 OE1 GLN A 38 2.722 -10.421 6.215 1.00 0.00 O ATOM 533 NE2 GLN A 38 0.666 -10.724 5.391 1.00 0.00 N ATOM 534 OXT GLN A 38 2.994 -5.976 5.094 1.00 0.00 O ATOM 0 H GLN A 38 4.682 -7.541 1.492 1.00 0.00 H new ATOM 0 HA GLN A 38 2.688 -7.462 2.486 1.00 0.00 H new ATOM 0 HB2 GLN A 38 3.801 -9.419 3.765 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.952 -8.289 5.096 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.536 -7.960 5.166 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.320 -8.934 3.725 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.071 -10.392 4.768 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.523 -11.568 5.946 1.00 0.00 H new