USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 370 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 Set 1.1: A 49 ASN : amide:sc= -1.25! C(o=-1.3!,f=-7.9!) USER MOD Set 1.2: A 51 ASN : amide:sc= 0 K(o=-1.3,f=-0.48) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -152:sc= -0.932 (180deg=-1.66) USER MOD Single : A 12 ASN : amide:sc= -0.68 X(o=-0.68,f=-0.67) USER MOD Single : A 18 LYS NZ :NH3+ -165:sc= -0.0281 (180deg=-0.372) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.09 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 157:sc= -0.113 (180deg=-0.929) USER MOD Single : A 30 GLN : amide:sc= -0.0214 X(o=-0.021,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.0409 K(o=-0.041,f=-1.3!) USER MOD Single : A 34 ASN : amide:sc= -1.46 K(o=-1.5,f=-3.7!) USER MOD Single : A 48 TYR OH : rot 150:sc= 0 USER MOD Single : A 52 SER OG : rot -170:sc=-0.00763 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.873 -0.497 4.501 1.00 0.00 N ATOM 55 CA TRP A 4 1.481 -0.490 3.974 1.00 0.00 C ATOM 56 C TRP A 4 1.399 0.473 2.788 1.00 0.00 C ATOM 57 O TRP A 4 2.237 1.338 2.624 1.00 0.00 O ATOM 58 CB TRP A 4 0.521 -0.044 5.077 1.00 0.00 C ATOM 59 CG TRP A 4 0.620 -0.999 6.222 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.672 -1.086 7.068 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.341 -2.004 6.657 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.420 -2.077 8.000 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.193 -2.675 7.791 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.615 -2.399 6.186 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.511 -3.701 8.435 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.327 -3.432 6.832 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.776 -4.081 7.955 1.00 0.00 C ATOM 0 HA TRP A 4 1.204 -1.492 3.646 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.768 0.965 5.406 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.501 -0.015 4.698 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.565 -0.480 7.023 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.062 -2.334 8.750 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.046 -1.907 5.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.084 -4.197 9.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.299 -3.727 6.464 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.326 -4.870 8.447 1.00 0.00 H new ATOM 78 N VAL A 5 0.402 0.320 1.953 1.00 0.00 N ATOM 79 CA VAL A 5 0.259 1.212 0.760 1.00 0.00 C ATOM 80 C VAL A 5 -1.187 1.707 0.658 1.00 0.00 C ATOM 81 O VAL A 5 -2.109 1.055 1.108 1.00 0.00 O ATOM 82 CB VAL A 5 0.622 0.420 -0.497 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.568 1.338 -1.716 1.00 0.00 C ATOM 84 CG2 VAL A 5 2.035 -0.149 -0.348 1.00 0.00 C ATOM 0 H VAL A 5 -0.325 -0.390 2.047 1.00 0.00 H new ATOM 0 HA VAL A 5 0.923 2.071 0.859 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.088 -0.396 -0.629 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.827 0.771 -2.610 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.438 1.743 -1.822 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.277 2.156 -1.587 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.296 -0.714 -1.243 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.744 0.668 -0.215 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.073 -0.807 0.520 1.00 0.00 H new ATOM 94 N SER A 6 -1.390 2.864 0.076 1.00 0.00 N ATOM 95 CA SER A 6 -2.773 3.423 -0.054 1.00 0.00 C ATOM 96 C SER A 6 -3.311 3.146 -1.476 1.00 0.00 C ATOM 97 O SER A 6 -2.530 3.024 -2.399 1.00 0.00 O ATOM 98 CB SER A 6 -2.706 4.936 0.185 1.00 0.00 C ATOM 99 OG SER A 6 -2.667 5.187 1.584 1.00 0.00 O ATOM 0 H SER A 6 -0.653 3.449 -0.317 1.00 0.00 H new ATOM 0 HA SER A 6 -3.438 2.957 0.673 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.822 5.353 -0.296 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.572 5.425 -0.260 1.00 0.00 H new ATOM 0 HG SER A 6 -2.622 6.153 1.742 1.00 0.00 H new ATOM 105 N PRO A 7 -4.624 3.063 -1.632 1.00 0.00 N ATOM 106 CA PRO A 7 -5.226 2.815 -2.960 1.00 0.00 C ATOM 107 C PRO A 7 -4.702 3.832 -3.987 1.00 0.00 C ATOM 108 O PRO A 7 -4.371 3.484 -5.103 1.00 0.00 O ATOM 109 CB PRO A 7 -6.753 2.972 -2.743 1.00 0.00 C ATOM 110 CG PRO A 7 -6.985 3.223 -1.223 1.00 0.00 C ATOM 111 CD PRO A 7 -5.604 3.203 -0.531 1.00 0.00 C ATOM 0 HA PRO A 7 -4.975 1.829 -3.352 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.141 3.803 -3.333 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.281 2.076 -3.069 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.479 4.181 -1.064 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.635 2.456 -0.803 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.433 4.119 0.035 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.528 2.374 0.173 1.00 0.00 H new ATOM 119 N LYS A 8 -4.638 5.083 -3.622 1.00 0.00 N ATOM 120 CA LYS A 8 -4.152 6.114 -4.583 1.00 0.00 C ATOM 121 C LYS A 8 -2.731 5.772 -5.043 1.00 0.00 C ATOM 122 O LYS A 8 -2.306 6.164 -6.111 1.00 0.00 O ATOM 123 CB LYS A 8 -4.159 7.488 -3.906 1.00 0.00 C ATOM 124 CG LYS A 8 -3.093 7.532 -2.808 1.00 0.00 C ATOM 125 CD LYS A 8 -3.356 8.723 -1.882 1.00 0.00 C ATOM 126 CE LYS A 8 -3.399 10.012 -2.706 1.00 0.00 C ATOM 127 NZ LYS A 8 -2.288 10.006 -3.699 1.00 0.00 N ATOM 0 H LYS A 8 -4.901 5.436 -2.702 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.811 6.134 -5.451 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.967 8.268 -4.643 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.142 7.688 -3.479 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.107 6.604 -2.236 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.102 7.617 -3.253 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.300 8.585 -1.354 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.574 8.789 -1.126 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.358 10.097 -3.218 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.310 10.878 -2.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.009 10.985 -3.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.474 9.492 -3.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.605 9.537 -4.572 1.00 0.00 H new ATOM 141 N GLU A 9 -1.993 5.042 -4.251 1.00 0.00 N ATOM 142 CA GLU A 9 -0.602 4.677 -4.656 1.00 0.00 C ATOM 143 C GLU A 9 -0.644 3.431 -5.543 1.00 0.00 C ATOM 144 O GLU A 9 0.237 3.195 -6.345 1.00 0.00 O ATOM 145 CB GLU A 9 0.234 4.383 -3.409 1.00 0.00 C ATOM 146 CG GLU A 9 0.524 5.687 -2.663 1.00 0.00 C ATOM 147 CD GLU A 9 1.502 6.536 -3.476 1.00 0.00 C ATOM 148 OE1 GLU A 9 2.589 6.053 -3.750 1.00 0.00 O ATOM 149 OE2 GLU A 9 1.150 7.654 -3.810 1.00 0.00 O ATOM 0 H GLU A 9 -2.290 4.683 -3.344 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.155 5.505 -5.206 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.299 3.691 -2.757 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.169 3.899 -3.692 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.402 6.238 -2.499 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.944 5.470 -1.681 1.00 0.00 H new ATOM 156 N LEU A 10 -1.665 2.630 -5.407 1.00 0.00 N ATOM 157 CA LEU A 10 -1.766 1.400 -6.242 1.00 0.00 C ATOM 158 C LEU A 10 -2.313 1.772 -7.621 1.00 0.00 C ATOM 159 O LEU A 10 -2.108 1.070 -8.592 1.00 0.00 O ATOM 160 CB LEU A 10 -2.721 0.410 -5.568 1.00 0.00 C ATOM 161 CG LEU A 10 -2.185 0.013 -4.185 1.00 0.00 C ATOM 162 CD1 LEU A 10 -3.208 -0.891 -3.491 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.848 -0.739 -4.329 1.00 0.00 C ATOM 0 H LEU A 10 -2.434 2.774 -4.753 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.781 0.945 -6.348 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.710 0.858 -5.468 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.835 -0.478 -6.190 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.021 0.912 -3.591 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.833 -1.177 -2.508 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.150 -0.355 -3.378 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.369 -1.786 -4.092 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.478 -1.015 -3.342 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.999 -1.639 -4.925 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.120 -0.095 -4.822 1.00 0.00 H new ATOM 175 N ALA A 11 -3.014 2.868 -7.705 1.00 0.00 N ATOM 176 CA ALA A 11 -3.586 3.309 -9.012 1.00 0.00 C ATOM 177 C ALA A 11 -2.472 3.641 -10.019 1.00 0.00 C ATOM 178 O ALA A 11 -2.653 4.480 -10.880 1.00 0.00 O ATOM 179 CB ALA A 11 -4.447 4.553 -8.788 1.00 0.00 C ATOM 0 H ALA A 11 -3.218 3.484 -6.918 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.189 2.497 -9.418 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.868 4.880 -9.739 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.255 4.316 -8.096 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.833 5.350 -8.370 1.00 0.00 H new ATOM 185 N ASN A 12 -1.322 3.015 -9.929 1.00 0.00 N ATOM 186 CA ASN A 12 -0.222 3.338 -10.897 1.00 0.00 C ATOM 187 C ASN A 12 0.613 2.091 -11.209 1.00 0.00 C ATOM 188 O ASN A 12 1.438 2.106 -12.100 1.00 0.00 O ATOM 189 CB ASN A 12 0.684 4.413 -10.290 1.00 0.00 C ATOM 190 CG ASN A 12 -0.101 5.717 -10.141 1.00 0.00 C ATOM 191 OD1 ASN A 12 -0.391 6.142 -9.040 1.00 0.00 O ATOM 192 ND2 ASN A 12 -0.460 6.375 -11.209 1.00 0.00 N ATOM 0 H ASN A 12 -1.098 2.302 -9.235 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.668 3.699 -11.824 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.054 4.086 -9.318 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.555 4.571 -10.926 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.984 7.246 -11.120 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.217 6.019 -12.133 1.00 0.00 H new ATOM 199 N LEU A 13 0.413 1.007 -10.505 1.00 0.00 N ATOM 200 CA LEU A 13 1.210 -0.217 -10.808 1.00 0.00 C ATOM 201 C LEU A 13 0.593 -0.898 -12.048 1.00 0.00 C ATOM 202 O LEU A 13 -0.604 -0.823 -12.229 1.00 0.00 O ATOM 203 CB LEU A 13 1.161 -1.174 -9.608 1.00 0.00 C ATOM 204 CG LEU A 13 1.509 -0.422 -8.314 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.691 -1.429 -7.175 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.812 0.368 -8.499 1.00 0.00 C ATOM 0 H LEU A 13 -0.259 0.917 -9.743 1.00 0.00 H new ATOM 0 HA LEU A 13 2.250 0.046 -11.003 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.167 -1.614 -9.525 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.862 -1.995 -9.760 1.00 0.00 H new ATOM 0 HG LEU A 13 0.700 0.268 -8.075 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.938 -0.898 -6.256 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.767 -1.989 -7.033 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.498 -2.118 -7.424 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.050 0.898 -7.577 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.622 -0.319 -8.743 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.690 1.087 -9.309 1.00 0.00 H new ATOM 218 N PRO A 14 1.400 -1.536 -12.879 1.00 0.00 N ATOM 219 CA PRO A 14 0.875 -2.201 -14.091 1.00 0.00 C ATOM 220 C PRO A 14 -0.162 -3.274 -13.718 1.00 0.00 C ATOM 221 O PRO A 14 -1.323 -3.174 -14.062 1.00 0.00 O ATOM 222 CB PRO A 14 2.116 -2.834 -14.770 1.00 0.00 C ATOM 223 CG PRO A 14 3.330 -2.602 -13.827 1.00 0.00 C ATOM 224 CD PRO A 14 2.865 -1.654 -12.699 1.00 0.00 C ATOM 0 HA PRO A 14 0.363 -1.504 -14.754 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.959 -3.899 -14.939 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.294 -2.379 -15.744 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.681 -3.548 -13.413 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.164 -2.165 -14.376 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.111 -2.058 -11.717 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.352 -0.682 -12.775 1.00 0.00 H new ATOM 232 N GLY A 15 0.260 -4.301 -13.034 1.00 0.00 N ATOM 233 CA GLY A 15 -0.683 -5.395 -12.649 1.00 0.00 C ATOM 234 C GLY A 15 -1.999 -4.807 -12.135 1.00 0.00 C ATOM 235 O GLY A 15 -3.063 -5.343 -12.374 1.00 0.00 O ATOM 0 H GLY A 15 1.222 -4.433 -12.722 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.875 -6.038 -13.508 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.231 -6.020 -11.879 1.00 0.00 H new ATOM 239 N LEU A 16 -1.938 -3.714 -11.425 1.00 0.00 N ATOM 240 CA LEU A 16 -3.186 -3.090 -10.886 1.00 0.00 C ATOM 241 C LEU A 16 -3.671 -2.003 -11.869 1.00 0.00 C ATOM 242 O LEU A 16 -2.858 -1.398 -12.536 1.00 0.00 O ATOM 243 CB LEU A 16 -2.863 -2.449 -9.532 1.00 0.00 C ATOM 244 CG LEU A 16 -2.060 -3.430 -8.673 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.788 -2.793 -7.310 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.859 -4.726 -8.482 1.00 0.00 C ATOM 0 H LEU A 16 -1.075 -3.222 -11.193 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.966 -3.842 -10.765 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.294 -1.531 -9.680 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.785 -2.174 -9.020 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.117 -3.661 -9.168 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.216 -3.486 -6.692 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.219 -1.873 -7.445 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.734 -2.565 -6.819 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.284 -5.421 -7.870 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.803 -4.502 -7.986 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.058 -5.177 -9.454 1.00 0.00 H new ATOM 258 N PRO A 17 -4.971 -1.761 -11.942 1.00 0.00 N ATOM 259 CA PRO A 17 -5.498 -0.726 -12.853 1.00 0.00 C ATOM 260 C PRO A 17 -4.797 0.614 -12.581 1.00 0.00 C ATOM 261 O PRO A 17 -3.990 0.732 -11.680 1.00 0.00 O ATOM 262 CB PRO A 17 -7.013 -0.651 -12.545 1.00 0.00 C ATOM 263 CG PRO A 17 -7.322 -1.724 -11.460 1.00 0.00 C ATOM 264 CD PRO A 17 -6.004 -2.471 -11.154 1.00 0.00 C ATOM 0 HA PRO A 17 -5.323 -0.958 -13.904 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.283 0.343 -12.189 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.597 -0.837 -13.446 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.715 -1.255 -10.558 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.083 -2.419 -11.815 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.774 -2.446 -10.089 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.069 -3.520 -11.442 1.00 0.00 H new ATOM 272 N LYS A 18 -5.098 1.622 -13.358 1.00 0.00 N ATOM 273 CA LYS A 18 -4.452 2.957 -13.158 1.00 0.00 C ATOM 274 C LYS A 18 -5.381 3.860 -12.344 1.00 0.00 C ATOM 275 O LYS A 18 -5.122 5.036 -12.173 1.00 0.00 O ATOM 276 CB LYS A 18 -4.187 3.596 -14.523 1.00 0.00 C ATOM 277 CG LYS A 18 -3.624 2.543 -15.476 1.00 0.00 C ATOM 278 CD LYS A 18 -3.036 3.229 -16.709 1.00 0.00 C ATOM 279 CE LYS A 18 -2.677 2.176 -17.758 1.00 0.00 C ATOM 280 NZ LYS A 18 -1.699 1.211 -17.180 1.00 0.00 N ATOM 0 H LYS A 18 -5.767 1.579 -14.127 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.511 2.831 -12.622 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.110 4.012 -14.927 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.483 4.422 -14.420 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.856 1.956 -14.973 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.411 1.850 -15.774 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.755 3.938 -17.121 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.149 3.799 -16.432 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.575 1.650 -18.082 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.253 2.656 -18.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.264 0.657 -17.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.960 1.732 -16.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.190 0.570 -16.525 1.00 0.00 H new ATOM 294 N THR A 19 -6.463 3.320 -11.843 1.00 0.00 N ATOM 295 CA THR A 19 -7.425 4.137 -11.037 1.00 0.00 C ATOM 296 C THR A 19 -7.794 3.373 -9.764 1.00 0.00 C ATOM 297 O THR A 19 -8.155 2.214 -9.806 1.00 0.00 O ATOM 298 CB THR A 19 -8.689 4.389 -11.862 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.523 3.240 -11.810 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.303 4.678 -13.314 1.00 0.00 C ATOM 0 H THR A 19 -6.724 2.341 -11.958 1.00 0.00 H new ATOM 0 HA THR A 19 -6.966 5.089 -10.772 1.00 0.00 H new ATOM 0 HB THR A 19 -9.225 5.246 -11.454 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.334 3.400 -12.337 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.204 4.857 -13.901 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.664 5.560 -13.352 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.766 3.823 -13.725 1.00 0.00 H new ATOM 308 N SER A 20 -7.703 4.014 -8.631 1.00 0.00 N ATOM 309 CA SER A 20 -8.048 3.323 -7.357 1.00 0.00 C ATOM 310 C SER A 20 -9.438 2.700 -7.476 1.00 0.00 C ATOM 311 O SER A 20 -9.729 1.684 -6.876 1.00 0.00 O ATOM 312 CB SER A 20 -8.040 4.336 -6.209 1.00 0.00 C ATOM 313 OG SER A 20 -8.905 5.417 -6.532 1.00 0.00 O ATOM 0 H SER A 20 -7.405 4.985 -8.533 1.00 0.00 H new ATOM 0 HA SER A 20 -7.315 2.541 -7.157 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.365 3.858 -5.285 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.028 4.703 -6.039 1.00 0.00 H new ATOM 0 HG SER A 20 -8.904 6.067 -5.799 1.00 0.00 H new ATOM 319 N ALA A 21 -10.302 3.298 -8.250 1.00 0.00 N ATOM 320 CA ALA A 21 -11.672 2.735 -8.408 1.00 0.00 C ATOM 321 C ALA A 21 -11.568 1.268 -8.821 1.00 0.00 C ATOM 322 O ALA A 21 -12.317 0.427 -8.364 1.00 0.00 O ATOM 323 CB ALA A 21 -12.424 3.518 -9.485 1.00 0.00 C ATOM 0 H ALA A 21 -10.118 4.151 -8.779 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.211 2.811 -7.464 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.427 3.106 -9.601 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.494 4.565 -9.192 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.889 3.441 -10.431 1.00 0.00 H new ATOM 329 N GLY A 22 -10.640 0.954 -9.681 1.00 0.00 N ATOM 330 CA GLY A 22 -10.480 -0.460 -10.121 1.00 0.00 C ATOM 331 C GLY A 22 -9.795 -1.259 -9.013 1.00 0.00 C ATOM 332 O GLY A 22 -10.103 -2.410 -8.782 1.00 0.00 O ATOM 0 H GLY A 22 -9.985 1.615 -10.098 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.453 -0.894 -10.350 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.889 -0.504 -11.036 1.00 0.00 H new ATOM 336 N VAL A 23 -8.867 -0.654 -8.322 1.00 0.00 N ATOM 337 CA VAL A 23 -8.164 -1.379 -7.228 1.00 0.00 C ATOM 338 C VAL A 23 -9.155 -1.685 -6.104 1.00 0.00 C ATOM 339 O VAL A 23 -9.404 -2.829 -5.784 1.00 0.00 O ATOM 340 CB VAL A 23 -7.031 -0.511 -6.681 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.249 -1.302 -5.630 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.094 -0.115 -7.825 1.00 0.00 C ATOM 0 H VAL A 23 -8.566 0.310 -8.468 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.751 -2.310 -7.618 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.447 0.388 -6.226 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.440 -0.685 -5.238 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.917 -1.585 -4.816 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.832 -2.200 -6.086 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.286 0.504 -7.436 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.676 -1.013 -8.281 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.652 0.446 -8.575 1.00 0.00 H new ATOM 352 N ILE A 24 -9.721 -0.675 -5.503 1.00 0.00 N ATOM 353 CA ILE A 24 -10.696 -0.918 -4.403 1.00 0.00 C ATOM 354 C ILE A 24 -11.752 -1.915 -4.886 1.00 0.00 C ATOM 355 O ILE A 24 -12.111 -2.841 -4.183 1.00 0.00 O ATOM 356 CB ILE A 24 -11.355 0.407 -4.000 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.253 1.412 -3.635 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.273 0.186 -2.789 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.868 2.674 -3.019 1.00 0.00 C ATOM 0 H ILE A 24 -9.551 0.306 -5.725 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.185 -1.331 -3.533 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.951 0.790 -4.828 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.556 0.958 -2.931 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.681 1.675 -4.525 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.738 1.131 -2.508 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.047 -0.537 -3.046 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.686 -0.193 -1.952 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.076 3.378 -2.765 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.547 3.135 -3.736 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.419 2.407 -2.117 1.00 0.00 H new ATOM 371 N TYR A 25 -12.248 -1.746 -6.081 1.00 0.00 N ATOM 372 CA TYR A 25 -13.270 -2.699 -6.599 1.00 0.00 C ATOM 373 C TYR A 25 -12.657 -4.099 -6.660 1.00 0.00 C ATOM 374 O TYR A 25 -13.261 -5.074 -6.258 1.00 0.00 O ATOM 375 CB TYR A 25 -13.712 -2.270 -8.001 1.00 0.00 C ATOM 376 CG TYR A 25 -14.644 -3.313 -8.576 1.00 0.00 C ATOM 377 CD1 TYR A 25 -15.971 -3.400 -8.116 1.00 0.00 C ATOM 378 CD2 TYR A 25 -14.184 -4.199 -9.570 1.00 0.00 C ATOM 379 CE1 TYR A 25 -16.839 -4.372 -8.648 1.00 0.00 C ATOM 380 CE2 TYR A 25 -15.052 -5.172 -10.103 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.380 -5.258 -9.642 1.00 0.00 C ATOM 382 OH TYR A 25 -17.231 -6.211 -10.164 1.00 0.00 O ATOM 0 H TYR A 25 -11.991 -0.993 -6.719 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.137 -2.704 -5.938 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.214 -1.303 -7.956 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.842 -2.148 -8.647 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.324 -2.721 -7.354 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -13.166 -4.132 -9.923 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -17.857 -4.438 -8.294 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.699 -5.852 -10.865 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.756 -6.739 -10.840 1.00 0.00 H new ATOM 392 N VAL A 26 -11.457 -4.203 -7.160 1.00 0.00 N ATOM 393 CA VAL A 26 -10.792 -5.534 -7.251 1.00 0.00 C ATOM 394 C VAL A 26 -10.319 -5.958 -5.859 1.00 0.00 C ATOM 395 O VAL A 26 -10.034 -7.115 -5.617 1.00 0.00 O ATOM 396 CB VAL A 26 -9.593 -5.437 -8.199 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.772 -6.727 -8.133 1.00 0.00 C ATOM 398 CG2 VAL A 26 -10.091 -5.228 -9.631 1.00 0.00 C ATOM 0 H VAL A 26 -10.906 -3.420 -7.511 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.495 -6.273 -7.634 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.968 -4.596 -7.900 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.921 -6.652 -8.810 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.414 -6.879 -7.115 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.396 -7.571 -8.428 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.238 -5.159 -10.306 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.719 -6.069 -9.924 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.671 -4.307 -9.684 1.00 0.00 H new ATOM 408 N ALA A 27 -10.238 -5.036 -4.938 1.00 0.00 N ATOM 409 CA ALA A 27 -9.789 -5.401 -3.567 1.00 0.00 C ATOM 410 C ALA A 27 -10.787 -6.389 -2.971 1.00 0.00 C ATOM 411 O ALA A 27 -10.438 -7.247 -2.188 1.00 0.00 O ATOM 412 CB ALA A 27 -9.722 -4.147 -2.692 1.00 0.00 C ATOM 0 H ALA A 27 -10.463 -4.051 -5.076 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.798 -5.854 -3.612 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.393 -4.420 -1.689 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.016 -3.438 -3.125 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.709 -3.688 -2.637 1.00 0.00 H new ATOM 418 N LYS A 28 -12.031 -6.281 -3.347 1.00 0.00 N ATOM 419 CA LYS A 28 -13.052 -7.221 -2.816 1.00 0.00 C ATOM 420 C LYS A 28 -12.818 -8.602 -3.430 1.00 0.00 C ATOM 421 O LYS A 28 -13.122 -9.619 -2.840 1.00 0.00 O ATOM 422 CB LYS A 28 -14.451 -6.711 -3.183 1.00 0.00 C ATOM 423 CG LYS A 28 -14.492 -5.187 -3.032 1.00 0.00 C ATOM 424 CD LYS A 28 -15.945 -4.707 -3.024 1.00 0.00 C ATOM 425 CE LYS A 28 -16.672 -5.238 -4.263 1.00 0.00 C ATOM 426 NZ LYS A 28 -17.927 -4.461 -4.473 1.00 0.00 N ATOM 0 H LYS A 28 -12.383 -5.581 -4.000 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.974 -7.289 -1.731 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.696 -6.993 -4.207 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.199 -7.172 -2.538 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.996 -4.890 -2.108 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.948 -4.716 -3.851 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -16.447 -5.052 -2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -15.978 -3.618 -3.010 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -16.029 -5.154 -5.139 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -16.903 -6.296 -4.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -18.421 -4.821 -5.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -18.542 -4.563 -3.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -17.695 -3.457 -4.611 1.00 0.00 H new ATOM 440 N LYS A 29 -12.268 -8.642 -4.615 1.00 0.00 N ATOM 441 CA LYS A 29 -12.000 -9.951 -5.273 1.00 0.00 C ATOM 442 C LYS A 29 -10.957 -10.720 -4.457 1.00 0.00 C ATOM 443 O LYS A 29 -10.615 -11.845 -4.764 1.00 0.00 O ATOM 444 CB LYS A 29 -11.474 -9.707 -6.695 1.00 0.00 C ATOM 445 CG LYS A 29 -11.652 -10.973 -7.537 1.00 0.00 C ATOM 446 CD LYS A 29 -11.047 -10.753 -8.925 1.00 0.00 C ATOM 447 CE LYS A 29 -11.278 -11.998 -9.786 1.00 0.00 C ATOM 448 NZ LYS A 29 -12.737 -12.297 -9.844 1.00 0.00 N ATOM 0 H LYS A 29 -11.993 -7.822 -5.155 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.919 -10.535 -5.326 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.010 -8.876 -7.153 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.421 -9.427 -6.660 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.168 -11.819 -7.048 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.710 -11.218 -7.625 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.501 -9.882 -9.397 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.980 -10.550 -8.840 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.889 -11.836 -10.791 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.738 -12.848 -9.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.943 -12.860 -10.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.015 -12.834 -8.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.273 -11.406 -9.880 1.00 0.00 H new ATOM 462 N GLN A 30 -10.451 -10.116 -3.414 1.00 0.00 N ATOM 463 CA GLN A 30 -9.428 -10.793 -2.564 1.00 0.00 C ATOM 464 C GLN A 30 -9.558 -10.277 -1.130 1.00 0.00 C ATOM 465 O GLN A 30 -9.845 -11.023 -0.214 1.00 0.00 O ATOM 466 CB GLN A 30 -8.028 -10.476 -3.096 1.00 0.00 C ATOM 467 CG GLN A 30 -7.844 -11.126 -4.469 1.00 0.00 C ATOM 468 CD GLN A 30 -6.376 -11.032 -4.885 1.00 0.00 C ATOM 469 OE1 GLN A 30 -5.595 -11.921 -4.609 1.00 0.00 O ATOM 470 NE2 GLN A 30 -5.962 -9.983 -5.543 1.00 0.00 N ATOM 0 H GLN A 30 -10.705 -9.175 -3.112 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.584 -11.872 -2.586 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.892 -9.397 -3.171 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.272 -10.845 -2.403 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.157 -12.170 -4.434 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.474 -10.629 -5.206 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.616 -9.236 -5.776 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.984 -9.911 -5.825 1.00 0.00 H new ATOM 479 N GLY A 31 -9.362 -9.001 -0.931 1.00 0.00 N ATOM 480 CA GLY A 31 -9.487 -8.419 0.439 1.00 0.00 C ATOM 481 C GLY A 31 -8.120 -8.389 1.125 1.00 0.00 C ATOM 482 O GLY A 31 -7.962 -8.873 2.228 1.00 0.00 O ATOM 0 H GLY A 31 -9.119 -8.332 -1.662 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.894 -7.410 0.378 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.187 -9.009 1.031 1.00 0.00 H new ATOM 486 N TRP A 32 -7.130 -7.817 0.493 1.00 0.00 N ATOM 487 CA TRP A 32 -5.787 -7.755 1.133 1.00 0.00 C ATOM 488 C TRP A 32 -5.931 -7.192 2.548 1.00 0.00 C ATOM 489 O TRP A 32 -6.665 -6.252 2.778 1.00 0.00 O ATOM 490 CB TRP A 32 -4.861 -6.844 0.325 1.00 0.00 C ATOM 491 CG TRP A 32 -4.902 -7.219 -1.120 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.615 -8.446 -1.615 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.195 -6.372 -2.268 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.741 -8.415 -2.993 1.00 0.00 N ATOM 495 CE2 TRP A 32 -5.090 -7.159 -3.447 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.548 -5.009 -2.401 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.326 -6.611 -4.716 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.782 -4.453 -3.676 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.671 -5.253 -4.831 1.00 0.00 C ATOM 0 H TRP A 32 -7.193 -7.393 -0.433 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.362 -8.758 1.169 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -5.164 -5.804 0.447 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.841 -6.925 0.701 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.333 -9.309 -1.030 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.594 -9.222 -3.599 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.639 -4.390 -1.521 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.243 -7.228 -5.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -6.047 -3.410 -3.768 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.851 -4.823 -5.805 1.00 0.00 H new ATOM 510 N GLN A 33 -5.238 -7.755 3.499 1.00 0.00 N ATOM 511 CA GLN A 33 -5.340 -7.244 4.896 1.00 0.00 C ATOM 512 C GLN A 33 -5.179 -5.722 4.893 1.00 0.00 C ATOM 513 O GLN A 33 -4.081 -5.207 4.827 1.00 0.00 O ATOM 514 CB GLN A 33 -4.237 -7.872 5.750 1.00 0.00 C ATOM 515 CG GLN A 33 -4.323 -7.328 7.178 1.00 0.00 C ATOM 516 CD GLN A 33 -3.383 -8.124 8.085 1.00 0.00 C ATOM 517 OE1 GLN A 33 -3.175 -9.304 7.879 1.00 0.00 O ATOM 518 NE2 GLN A 33 -2.802 -7.525 9.089 1.00 0.00 N ATOM 0 H GLN A 33 -4.606 -8.545 3.370 1.00 0.00 H new ATOM 0 HA GLN A 33 -6.313 -7.506 5.310 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.341 -8.957 5.756 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.260 -7.648 5.323 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -4.052 -6.272 7.193 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.347 -7.400 7.545 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -2.976 -6.535 9.262 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -2.174 -8.047 9.700 1.00 0.00 H new ATOM 527 N ASN A 34 -6.268 -4.996 4.954 1.00 0.00 N ATOM 528 CA ASN A 34 -6.188 -3.502 4.949 1.00 0.00 C ATOM 529 C ASN A 34 -6.326 -2.974 6.380 1.00 0.00 C ATOM 530 O ASN A 34 -7.300 -3.237 7.057 1.00 0.00 O ATOM 531 CB ASN A 34 -7.325 -2.936 4.089 1.00 0.00 C ATOM 532 CG ASN A 34 -8.612 -3.712 4.369 1.00 0.00 C ATOM 533 OD1 ASN A 34 -8.791 -4.246 5.446 1.00 0.00 O ATOM 534 ND2 ASN A 34 -9.524 -3.798 3.440 1.00 0.00 N ATOM 0 H ASN A 34 -7.213 -5.376 5.007 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.227 -3.193 4.539 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.470 -1.879 4.310 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.067 -3.009 3.033 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.386 -4.313 3.618 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.375 -3.350 2.536 1.00 0.00 H new ATOM 541 N ARG A 35 -5.361 -2.223 6.842 1.00 0.00 N ATOM 542 CA ARG A 35 -5.440 -1.669 8.227 1.00 0.00 C ATOM 543 C ARG A 35 -6.200 -0.341 8.196 1.00 0.00 C ATOM 544 O ARG A 35 -5.757 0.625 7.607 1.00 0.00 O ATOM 545 CB ARG A 35 -4.026 -1.437 8.769 1.00 0.00 C ATOM 546 CG ARG A 35 -4.105 -0.723 10.120 1.00 0.00 C ATOM 547 CD ARG A 35 -2.757 -0.828 10.835 1.00 0.00 C ATOM 548 NE ARG A 35 -2.570 -2.218 11.341 1.00 0.00 N ATOM 549 CZ ARG A 35 -1.387 -2.622 11.713 1.00 0.00 C ATOM 550 NH1 ARG A 35 -0.367 -1.811 11.644 1.00 0.00 N ATOM 551 NH2 ARG A 35 -1.223 -3.839 12.157 1.00 0.00 N ATOM 0 H ARG A 35 -4.522 -1.969 6.321 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.962 -2.375 8.873 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.507 -2.389 8.879 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.449 -0.839 8.064 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.370 0.324 9.974 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.889 -1.168 10.733 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.949 -0.567 10.151 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.716 -0.120 11.662 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.367 -2.853 11.396 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.494 -0.860 11.299 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.558 -2.128 11.935 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.020 -4.473 12.213 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.298 -4.155 12.448 1.00 0.00 H new ATOM 723 N GLU A 47 -6.025 1.136 4.189 1.00 0.00 N ATOM 724 CA GLU A 47 -4.614 0.928 3.739 1.00 0.00 C ATOM 725 C GLU A 47 -4.476 -0.495 3.195 1.00 0.00 C ATOM 726 O GLU A 47 -5.406 -1.274 3.244 1.00 0.00 O ATOM 727 CB GLU A 47 -3.671 1.110 4.938 1.00 0.00 C ATOM 728 CG GLU A 47 -3.436 2.602 5.200 1.00 0.00 C ATOM 729 CD GLU A 47 -4.737 3.251 5.676 1.00 0.00 C ATOM 730 OE1 GLU A 47 -5.308 2.753 6.632 1.00 0.00 O ATOM 731 OE2 GLU A 47 -5.141 4.232 5.075 1.00 0.00 O ATOM 0 HA GLU A 47 -4.358 1.648 2.962 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.100 0.640 5.823 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.721 0.613 4.742 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.657 2.731 5.952 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.086 3.090 4.291 1.00 0.00 H new ATOM 738 N TYR A 48 -3.324 -0.841 2.676 1.00 0.00 N ATOM 739 CA TYR A 48 -3.114 -2.220 2.129 1.00 0.00 C ATOM 740 C TYR A 48 -1.754 -2.748 2.588 1.00 0.00 C ATOM 741 O TYR A 48 -0.755 -2.066 2.507 1.00 0.00 O ATOM 742 CB TYR A 48 -3.149 -2.178 0.601 1.00 0.00 C ATOM 743 CG TYR A 48 -4.528 -1.769 0.141 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.631 -2.608 0.394 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.714 -0.551 -0.541 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.919 -2.228 -0.032 1.00 0.00 C ATOM 747 CE2 TYR A 48 -6.000 -0.172 -0.967 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.103 -1.010 -0.713 1.00 0.00 C ATOM 749 OH TYR A 48 -8.363 -0.636 -1.132 1.00 0.00 O ATOM 0 H TYR A 48 -2.514 -0.225 2.607 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.905 -2.876 2.493 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.406 -1.473 0.229 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.893 -3.156 0.194 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.489 -3.543 0.915 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.869 0.092 -0.737 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.765 -2.871 0.164 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.142 0.763 -1.489 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.430 0.342 -1.134 1.00 0.00 H new ATOM 759 N ASN A 49 -1.704 -3.963 3.061 1.00 0.00 N ATOM 760 CA ASN A 49 -0.403 -4.531 3.513 1.00 0.00 C ATOM 761 C ASN A 49 0.421 -4.930 2.285 1.00 0.00 C ATOM 762 O ASN A 49 0.024 -5.770 1.504 1.00 0.00 O ATOM 763 CB ASN A 49 -0.665 -5.763 4.384 1.00 0.00 C ATOM 764 CG ASN A 49 0.661 -6.455 4.709 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.719 -5.949 4.390 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.649 -7.600 5.335 1.00 0.00 N ATOM 0 H ASN A 49 -2.506 -4.586 3.154 1.00 0.00 H new ATOM 0 HA ASN A 49 0.146 -3.790 4.094 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.168 -5.469 5.305 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.329 -6.454 3.864 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.527 -8.070 5.556 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -0.238 -8.025 5.603 1.00 0.00 H new ATOM 773 N ALA A 50 1.563 -4.321 2.102 1.00 0.00 N ATOM 774 CA ALA A 50 2.409 -4.654 0.919 1.00 0.00 C ATOM 775 C ALA A 50 2.695 -6.157 0.880 1.00 0.00 C ATOM 776 O ALA A 50 2.847 -6.740 -0.175 1.00 0.00 O ATOM 777 CB ALA A 50 3.731 -3.887 1.009 1.00 0.00 C ATOM 0 H ALA A 50 1.946 -3.607 2.721 1.00 0.00 H new ATOM 0 HA ALA A 50 1.878 -4.370 0.011 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.351 -4.128 0.146 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.530 -2.816 1.023 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.254 -4.170 1.922 1.00 0.00 H new ATOM 783 N ASN A 51 2.775 -6.792 2.017 1.00 0.00 N ATOM 784 CA ASN A 51 3.057 -8.255 2.031 1.00 0.00 C ATOM 785 C ASN A 51 1.844 -9.015 1.492 1.00 0.00 C ATOM 786 O ASN A 51 1.936 -10.165 1.112 1.00 0.00 O ATOM 787 CB ASN A 51 3.346 -8.707 3.464 1.00 0.00 C ATOM 788 CG ASN A 51 4.500 -7.882 4.036 1.00 0.00 C ATOM 789 OD1 ASN A 51 4.296 -7.035 4.883 1.00 0.00 O ATOM 790 ND2 ASN A 51 5.713 -8.096 3.606 1.00 0.00 N ATOM 0 H ASN A 51 2.658 -6.362 2.935 1.00 0.00 H new ATOM 0 HA ASN A 51 3.924 -8.462 1.403 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.456 -8.585 4.082 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.601 -9.767 3.478 1.00 0.00 H new ATOM 0 HD21 ASN A 51 6.490 -7.552 3.981 1.00 0.00 H new ATOM 0 HD22 ASN A 51 5.884 -8.807 2.895 1.00 0.00 H new ATOM 797 N SER A 52 0.703 -8.379 1.456 1.00 0.00 N ATOM 798 CA SER A 52 -0.523 -9.059 0.944 1.00 0.00 C ATOM 799 C SER A 52 -0.642 -8.839 -0.569 1.00 0.00 C ATOM 800 O SER A 52 -1.309 -9.583 -1.260 1.00 0.00 O ATOM 801 CB SER A 52 -1.748 -8.474 1.642 1.00 0.00 C ATOM 802 OG SER A 52 -1.714 -8.822 3.019 1.00 0.00 O ATOM 0 H SER A 52 0.567 -7.415 1.760 1.00 0.00 H new ATOM 0 HA SER A 52 -0.459 -10.128 1.147 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.762 -7.390 1.529 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.660 -8.854 1.181 1.00 0.00 H new ATOM 0 HG SER A 52 -2.569 -8.587 3.437 1.00 0.00 H new ATOM 808 N LEU A 53 -0.002 -7.825 -1.090 1.00 0.00 N ATOM 809 CA LEU A 53 -0.085 -7.569 -2.558 1.00 0.00 C ATOM 810 C LEU A 53 0.636 -8.710 -3.306 1.00 0.00 C ATOM 811 O LEU A 53 1.593 -9.250 -2.788 1.00 0.00 O ATOM 812 CB LEU A 53 0.607 -6.238 -2.880 1.00 0.00 C ATOM 813 CG LEU A 53 -0.131 -5.075 -2.200 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.642 -3.777 -2.454 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.558 -4.944 -2.768 1.00 0.00 C ATOM 0 H LEU A 53 0.572 -7.166 -0.565 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.129 -7.522 -2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.643 -6.268 -2.542 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.628 -6.083 -3.959 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.196 -5.267 -1.129 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.125 -2.946 -1.975 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.647 -3.865 -2.042 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.705 -3.595 -3.527 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.070 -4.116 -2.278 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.507 -4.755 -3.840 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.107 -5.868 -2.588 1.00 0.00 H new ATOM 827 N PRO A 54 0.184 -9.052 -4.503 1.00 0.00 N ATOM 828 CA PRO A 54 0.835 -10.125 -5.279 1.00 0.00 C ATOM 829 C PRO A 54 2.314 -9.781 -5.499 1.00 0.00 C ATOM 830 O PRO A 54 2.873 -8.938 -4.825 1.00 0.00 O ATOM 831 CB PRO A 54 0.060 -10.178 -6.619 1.00 0.00 C ATOM 832 CG PRO A 54 -1.004 -9.043 -6.587 1.00 0.00 C ATOM 833 CD PRO A 54 -0.976 -8.423 -5.173 1.00 0.00 C ATOM 0 HA PRO A 54 0.811 -11.089 -4.772 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.739 -10.043 -7.461 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.418 -11.149 -6.747 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.783 -8.288 -7.341 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -1.994 -9.439 -6.813 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.866 -7.340 -5.219 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.901 -8.627 -4.634 1.00 0.00 H new ATOM 841 N VAL A 55 2.949 -10.426 -6.442 1.00 0.00 N ATOM 842 CA VAL A 55 4.389 -10.140 -6.713 1.00 0.00 C ATOM 843 C VAL A 55 4.501 -9.039 -7.767 1.00 0.00 C ATOM 844 O VAL A 55 5.362 -8.184 -7.699 1.00 0.00 O ATOM 845 CB VAL A 55 5.063 -11.406 -7.239 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.571 -11.172 -7.352 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.799 -12.564 -6.274 1.00 0.00 C ATOM 0 H VAL A 55 2.531 -11.141 -7.038 1.00 0.00 H new ATOM 0 HA VAL A 55 4.875 -9.816 -5.793 1.00 0.00 H new ATOM 0 HB VAL A 55 4.658 -11.651 -8.221 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.052 -12.075 -7.727 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.761 -10.347 -8.039 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.976 -10.926 -6.370 1.00 0.00 H new ATOM 0 HG21 VAL A 55 5.280 -13.467 -6.649 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.204 -12.319 -5.292 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.725 -12.732 -6.192 1.00 0.00 H new ATOM 857 N GLU A 56 3.639 -9.057 -8.748 1.00 0.00 N ATOM 858 CA GLU A 56 3.699 -8.016 -9.812 1.00 0.00 C ATOM 859 C GLU A 56 3.535 -6.630 -9.187 1.00 0.00 C ATOM 860 O GLU A 56 4.194 -5.685 -9.572 1.00 0.00 O ATOM 861 CB GLU A 56 2.575 -8.257 -10.821 1.00 0.00 C ATOM 862 CG GLU A 56 2.722 -9.654 -11.426 1.00 0.00 C ATOM 863 CD GLU A 56 1.593 -9.899 -12.430 1.00 0.00 C ATOM 864 OE1 GLU A 56 1.283 -8.985 -13.175 1.00 0.00 O ATOM 865 OE2 GLU A 56 1.060 -10.995 -12.435 1.00 0.00 O ATOM 0 H GLU A 56 2.896 -9.748 -8.858 1.00 0.00 H new ATOM 0 HA GLU A 56 4.663 -8.071 -10.318 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.606 -8.162 -10.331 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.610 -7.503 -11.607 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.689 -9.747 -11.920 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.692 -10.407 -10.639 1.00 0.00 H new ATOM 872 N ALA A 57 2.662 -6.498 -8.225 1.00 0.00 N ATOM 873 CA ALA A 57 2.463 -5.169 -7.581 1.00 0.00 C ATOM 874 C ALA A 57 3.550 -4.941 -6.529 1.00 0.00 C ATOM 875 O ALA A 57 4.179 -3.903 -6.490 1.00 0.00 O ATOM 876 CB ALA A 57 1.088 -5.125 -6.912 1.00 0.00 C ATOM 0 H ALA A 57 2.080 -7.251 -7.858 1.00 0.00 H new ATOM 0 HA ALA A 57 2.523 -4.388 -8.339 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.943 -4.153 -6.441 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.313 -5.284 -7.662 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.026 -5.907 -6.155 1.00 0.00 H new ATOM 882 N LYS A 58 3.780 -5.903 -5.678 1.00 0.00 N ATOM 883 CA LYS A 58 4.828 -5.735 -4.635 1.00 0.00 C ATOM 884 C LYS A 58 6.154 -5.363 -5.302 1.00 0.00 C ATOM 885 O LYS A 58 6.773 -4.373 -4.968 1.00 0.00 O ATOM 886 CB LYS A 58 4.992 -7.040 -3.857 1.00 0.00 C ATOM 887 CG LYS A 58 6.219 -6.951 -2.914 1.00 0.00 C ATOM 888 CD LYS A 58 5.961 -7.726 -1.608 1.00 0.00 C ATOM 889 CE LYS A 58 5.298 -9.084 -1.899 1.00 0.00 C ATOM 890 NZ LYS A 58 5.771 -10.087 -0.903 1.00 0.00 N ATOM 0 H LYS A 58 3.288 -6.796 -5.661 1.00 0.00 H new ATOM 0 HA LYS A 58 4.533 -4.942 -3.948 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.092 -7.241 -3.276 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.117 -7.872 -4.550 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.099 -7.356 -3.415 1.00 0.00 H new ATOM 0 HG3 LYS A 58 6.434 -5.907 -2.686 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.902 -7.882 -1.080 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.321 -7.137 -0.951 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.213 -8.990 -1.850 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.544 -9.413 -2.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.325 -11.006 -1.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.804 -10.183 -0.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.514 -9.773 0.055 1.00 0.00 H new ATOM 904 N ALA A 59 6.596 -6.147 -6.247 1.00 0.00 N ATOM 905 CA ALA A 59 7.880 -5.836 -6.933 1.00 0.00 C ATOM 906 C ALA A 59 7.822 -4.417 -7.504 1.00 0.00 C ATOM 907 O ALA A 59 8.734 -3.631 -7.332 1.00 0.00 O ATOM 908 CB ALA A 59 8.107 -6.834 -8.070 1.00 0.00 C ATOM 0 H ALA A 59 6.123 -6.990 -6.573 1.00 0.00 H new ATOM 0 HA ALA A 59 8.700 -5.908 -6.218 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.047 -6.606 -8.572 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.148 -7.845 -7.664 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.287 -6.763 -8.785 1.00 0.00 H new ATOM 914 N ALA A 60 6.758 -4.081 -8.182 1.00 0.00 N ATOM 915 CA ALA A 60 6.647 -2.714 -8.766 1.00 0.00 C ATOM 916 C ALA A 60 6.581 -1.680 -7.641 1.00 0.00 C ATOM 917 O ALA A 60 6.998 -0.550 -7.799 1.00 0.00 O ATOM 918 CB ALA A 60 5.377 -2.624 -9.614 1.00 0.00 C ATOM 0 H ALA A 60 5.961 -4.694 -8.357 1.00 0.00 H new ATOM 0 HA ALA A 60 7.518 -2.515 -9.391 1.00 0.00 H new ATOM 0 HB1 ALA A 60 5.295 -1.625 -10.041 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.423 -3.360 -10.417 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.507 -2.824 -8.988 1.00 0.00 H new ATOM 924 N LEU A 61 6.060 -2.056 -6.506 1.00 0.00 N ATOM 925 CA LEU A 61 5.970 -1.094 -5.374 1.00 0.00 C ATOM 926 C LEU A 61 7.382 -0.669 -4.959 1.00 0.00 C ATOM 927 O LEU A 61 7.590 0.413 -4.446 1.00 0.00 O ATOM 928 CB LEU A 61 5.258 -1.766 -4.191 1.00 0.00 C ATOM 929 CG LEU A 61 4.954 -0.732 -3.087 1.00 0.00 C ATOM 930 CD1 LEU A 61 3.637 -0.007 -3.389 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.827 -1.446 -1.737 1.00 0.00 C ATOM 0 H LEU A 61 5.693 -2.988 -6.314 1.00 0.00 H new ATOM 0 HA LEU A 61 5.404 -0.214 -5.680 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.331 -2.227 -4.531 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.882 -2.564 -3.789 1.00 0.00 H new ATOM 0 HG LEU A 61 5.768 -0.007 -3.053 1.00 0.00 H new ATOM 0 HD11 LEU A 61 3.433 0.720 -2.603 1.00 0.00 H new ATOM 0 HD12 LEU A 61 3.716 0.507 -4.347 1.00 0.00 H new ATOM 0 HD13 LEU A 61 2.824 -0.732 -3.432 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.612 -0.715 -0.958 1.00 0.00 H new ATOM 0 HD22 LEU A 61 4.017 -2.174 -1.785 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.761 -1.958 -1.507 1.00 0.00 H new