USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=11 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= -4.55! C(o=-19!,f=-9.2!) USER MOD Set 1.2: A 51 ASN : amide:sc= -14.6! C(o=-19!,f=-8.6!) USER MOD Set 1.3: A 52 SER OG : rot -130:sc= 0 USER MOD Single : A 6 SER OG : rot 6:sc= 1.24 USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.2) USER MOD Single : A 12 ASN : amide:sc= -0.8 X(o=-0.8,f=-0.8) USER MOD Single : A 18 LYS NZ :NH3+ -169:sc=-0.00248 (180deg=-0.154) USER MOD Single : A 19 THR OG1 : rot -5:sc= 0.516! USER MOD Single : A 20 SER OG : rot -163:sc= -0.528 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 163:sc= -1.22 (180deg=-1.73) USER MOD Single : A 29 LYS NZ :NH3+ 153:sc= -0.151 (180deg=-0.886) USER MOD Single : A 30 GLN : amide:sc= -0.106 X(o=-0.11,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.327 K(o=-0.33,f=-0.95) USER MOD Single : A 34 ASN : amide:sc= -0.774 K(o=-0.77,f=-1.4) USER MOD Single : A 48 TYR OH : rot 165:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 155:sc= -1.1 (180deg=-1.76!) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.879 -0.661 4.768 1.00 0.00 N ATOM 55 CA TRP A 4 1.496 -0.473 4.244 1.00 0.00 C ATOM 56 C TRP A 4 1.537 0.547 3.107 1.00 0.00 C ATOM 57 O TRP A 4 2.491 1.286 2.969 1.00 0.00 O ATOM 58 CB TRP A 4 0.583 0.025 5.365 1.00 0.00 C ATOM 59 CG TRP A 4 0.638 -0.940 6.505 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.679 -1.071 7.358 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.363 -1.913 6.927 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.385 -2.058 8.281 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.139 -2.610 8.060 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.648 -2.259 6.445 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.606 -3.615 8.693 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.401 -3.269 7.081 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.880 -3.946 8.201 1.00 0.00 C ATOM 0 HA TRP A 4 1.106 -1.420 3.872 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.898 1.015 5.695 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.440 0.121 5.002 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.593 -0.497 7.324 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.012 -2.343 9.033 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.055 -1.747 5.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.204 -4.131 9.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.382 -3.524 6.707 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.460 -4.720 8.682 1.00 0.00 H new ATOM 78 N VAL A 5 0.519 0.584 2.282 1.00 0.00 N ATOM 79 CA VAL A 5 0.506 1.548 1.136 1.00 0.00 C ATOM 80 C VAL A 5 -0.844 2.278 1.085 1.00 0.00 C ATOM 81 O VAL A 5 -1.403 2.636 2.102 1.00 0.00 O ATOM 82 CB VAL A 5 0.727 0.768 -0.169 1.00 0.00 C ATOM 83 CG1 VAL A 5 1.232 1.715 -1.274 1.00 0.00 C ATOM 84 CG2 VAL A 5 1.760 -0.337 0.080 1.00 0.00 C ATOM 0 H VAL A 5 -0.305 -0.013 2.353 1.00 0.00 H new ATOM 0 HA VAL A 5 1.299 2.285 1.264 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.216 0.327 -0.493 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.385 1.151 -2.194 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.494 2.499 -1.447 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.174 2.166 -0.964 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.924 -0.896 -0.841 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.700 0.110 0.405 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.392 -1.011 0.854 1.00 0.00 H new ATOM 94 N SER A 6 -1.367 2.511 -0.093 1.00 0.00 N ATOM 95 CA SER A 6 -2.672 3.227 -0.201 1.00 0.00 C ATOM 96 C SER A 6 -3.270 2.998 -1.608 1.00 0.00 C ATOM 97 O SER A 6 -2.531 2.767 -2.543 1.00 0.00 O ATOM 98 CB SER A 6 -2.426 4.724 0.022 1.00 0.00 C ATOM 99 OG SER A 6 -2.332 4.981 1.417 1.00 0.00 O ATOM 0 H SER A 6 -0.947 2.237 -0.981 1.00 0.00 H new ATOM 0 HA SER A 6 -3.371 2.851 0.546 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.508 5.032 -0.479 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.238 5.307 -0.413 1.00 0.00 H new ATOM 0 HG SER A 6 -2.352 4.133 1.908 1.00 0.00 H new ATOM 105 N PRO A 7 -4.586 3.071 -1.738 1.00 0.00 N ATOM 106 CA PRO A 7 -5.242 2.875 -3.050 1.00 0.00 C ATOM 107 C PRO A 7 -4.681 3.861 -4.089 1.00 0.00 C ATOM 108 O PRO A 7 -4.343 3.486 -5.194 1.00 0.00 O ATOM 109 CB PRO A 7 -6.747 3.135 -2.790 1.00 0.00 C ATOM 110 CG PRO A 7 -6.903 3.501 -1.285 1.00 0.00 C ATOM 111 CD PRO A 7 -5.519 3.342 -0.619 1.00 0.00 C ATOM 0 HA PRO A 7 -5.069 1.877 -3.452 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.111 3.945 -3.422 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.337 2.251 -3.033 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.265 4.523 -1.175 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.635 2.850 -0.807 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.235 4.244 -0.078 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.519 2.525 0.102 1.00 0.00 H new ATOM 119 N LYS A 8 -4.594 5.117 -3.747 1.00 0.00 N ATOM 120 CA LYS A 8 -4.075 6.122 -4.721 1.00 0.00 C ATOM 121 C LYS A 8 -2.657 5.745 -5.157 1.00 0.00 C ATOM 122 O LYS A 8 -2.200 6.137 -6.213 1.00 0.00 O ATOM 123 CB LYS A 8 -4.056 7.505 -4.066 1.00 0.00 C ATOM 124 CG LYS A 8 -3.429 7.406 -2.674 1.00 0.00 C ATOM 125 CD LYS A 8 -3.316 8.805 -2.064 1.00 0.00 C ATOM 126 CE LYS A 8 -2.846 8.694 -0.613 1.00 0.00 C ATOM 127 NZ LYS A 8 -1.430 8.232 -0.584 1.00 0.00 N ATOM 0 H LYS A 8 -4.859 5.492 -2.836 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.725 6.139 -5.596 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.489 8.202 -4.682 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.070 7.897 -3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.037 6.767 -2.034 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.443 6.946 -2.740 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.614 9.408 -2.639 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.281 9.311 -2.107 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.935 9.660 -0.116 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.479 7.995 -0.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.051 8.333 0.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.385 7.233 -0.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.864 8.806 -1.241 1.00 0.00 H new ATOM 141 N GLU A 9 -1.956 4.989 -4.360 1.00 0.00 N ATOM 142 CA GLU A 9 -0.567 4.588 -4.736 1.00 0.00 C ATOM 143 C GLU A 9 -0.619 3.347 -5.629 1.00 0.00 C ATOM 144 O GLU A 9 0.235 3.136 -6.466 1.00 0.00 O ATOM 145 CB GLU A 9 0.222 4.259 -3.470 1.00 0.00 C ATOM 146 CG GLU A 9 0.529 5.544 -2.700 1.00 0.00 C ATOM 147 CD GLU A 9 1.503 5.235 -1.561 1.00 0.00 C ATOM 148 OE1 GLU A 9 2.470 4.534 -1.808 1.00 0.00 O ATOM 149 OE2 GLU A 9 1.266 5.705 -0.460 1.00 0.00 O ATOM 0 H GLU A 9 -2.283 4.630 -3.463 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.085 5.406 -5.272 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.350 3.576 -2.842 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.150 3.751 -3.731 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.960 6.288 -3.370 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.391 5.970 -2.300 1.00 0.00 H new ATOM 156 N LEU A 10 -1.615 2.525 -5.454 1.00 0.00 N ATOM 157 CA LEU A 10 -1.723 1.294 -6.286 1.00 0.00 C ATOM 158 C LEU A 10 -2.322 1.655 -7.646 1.00 0.00 C ATOM 159 O LEU A 10 -2.118 0.967 -8.628 1.00 0.00 O ATOM 160 CB LEU A 10 -2.634 0.287 -5.578 1.00 0.00 C ATOM 161 CG LEU A 10 -2.050 -0.078 -4.205 1.00 0.00 C ATOM 162 CD1 LEU A 10 -3.113 -0.814 -3.386 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.820 -0.985 -4.370 1.00 0.00 C ATOM 0 H LEU A 10 -2.360 2.652 -4.770 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.735 0.856 -6.428 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.631 0.710 -5.457 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.740 -0.611 -6.187 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.749 0.836 -3.694 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.704 -1.076 -2.410 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.982 -0.169 -3.254 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.411 -1.722 -3.910 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.418 -1.235 -3.388 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.109 -1.900 -4.887 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.059 -0.464 -4.952 1.00 0.00 H new ATOM 175 N ALA A 11 -3.067 2.724 -7.704 1.00 0.00 N ATOM 176 CA ALA A 11 -3.689 3.153 -8.992 1.00 0.00 C ATOM 177 C ALA A 11 -2.611 3.534 -10.023 1.00 0.00 C ATOM 178 O ALA A 11 -2.839 4.376 -10.868 1.00 0.00 O ATOM 179 CB ALA A 11 -4.596 4.359 -8.731 1.00 0.00 C ATOM 0 H ALA A 11 -3.274 3.326 -6.907 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.271 2.324 -9.395 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.054 4.679 -9.667 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.375 4.081 -8.021 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.005 5.177 -8.319 1.00 0.00 H new ATOM 185 N ASN A 12 -1.440 2.943 -9.969 1.00 0.00 N ATOM 186 CA ASN A 12 -0.373 3.310 -10.955 1.00 0.00 C ATOM 187 C ASN A 12 0.482 2.088 -11.312 1.00 0.00 C ATOM 188 O ASN A 12 1.277 2.134 -12.229 1.00 0.00 O ATOM 189 CB ASN A 12 0.525 4.389 -10.347 1.00 0.00 C ATOM 190 CG ASN A 12 -0.320 5.608 -9.974 1.00 0.00 C ATOM 191 OD1 ASN A 12 -0.673 5.787 -8.825 1.00 0.00 O ATOM 192 ND2 ASN A 12 -0.662 6.458 -10.902 1.00 0.00 N ATOM 0 H ASN A 12 -1.178 2.228 -9.290 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.850 3.681 -11.862 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.031 4.000 -9.463 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.300 4.675 -11.058 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.226 7.274 -10.664 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.365 6.307 -11.866 1.00 0.00 H new ATOM 199 N LEU A 13 0.331 0.992 -10.617 1.00 0.00 N ATOM 200 CA LEU A 13 1.147 -0.209 -10.960 1.00 0.00 C ATOM 201 C LEU A 13 0.509 -0.885 -12.192 1.00 0.00 C ATOM 202 O LEU A 13 -0.692 -0.823 -12.344 1.00 0.00 O ATOM 203 CB LEU A 13 1.151 -1.183 -9.772 1.00 0.00 C ATOM 204 CG LEU A 13 1.469 -0.429 -8.473 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.732 -1.436 -7.350 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.714 0.447 -8.663 1.00 0.00 C ATOM 0 H LEU A 13 -0.314 0.876 -9.835 1.00 0.00 H new ATOM 0 HA LEU A 13 2.175 0.078 -11.180 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.180 -1.672 -9.689 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.890 -1.967 -9.937 1.00 0.00 H new ATOM 0 HG LEU A 13 0.620 0.203 -8.214 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.958 -0.901 -6.427 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.848 -2.056 -7.203 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.578 -2.068 -7.619 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.931 0.977 -7.736 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.564 -0.181 -8.929 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.533 1.168 -9.460 1.00 0.00 H new ATOM 218 N PRO A 14 1.303 -1.501 -13.052 1.00 0.00 N ATOM 219 CA PRO A 14 0.756 -2.156 -14.259 1.00 0.00 C ATOM 220 C PRO A 14 -0.271 -3.236 -13.878 1.00 0.00 C ATOM 221 O PRO A 14 -1.440 -3.135 -14.197 1.00 0.00 O ATOM 222 CB PRO A 14 1.984 -2.778 -14.970 1.00 0.00 C ATOM 223 CG PRO A 14 3.223 -2.527 -14.062 1.00 0.00 C ATOM 224 CD PRO A 14 2.775 -1.602 -12.910 1.00 0.00 C ATOM 0 HA PRO A 14 0.229 -1.453 -14.904 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.835 -3.846 -15.130 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.129 -2.326 -15.951 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.608 -3.468 -13.670 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.029 -2.066 -14.632 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.051 -2.017 -11.940 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.247 -0.622 -12.984 1.00 0.00 H new ATOM 232 N GLY A 15 0.165 -4.271 -13.218 1.00 0.00 N ATOM 233 CA GLY A 15 -0.767 -5.371 -12.828 1.00 0.00 C ATOM 234 C GLY A 15 -2.073 -4.795 -12.274 1.00 0.00 C ATOM 235 O GLY A 15 -3.141 -5.326 -12.504 1.00 0.00 O ATOM 0 H GLY A 15 1.134 -4.406 -12.929 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.978 -6.001 -13.692 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.296 -6.006 -12.078 1.00 0.00 H new ATOM 239 N LEU A 16 -1.997 -3.719 -11.541 1.00 0.00 N ATOM 240 CA LEU A 16 -3.233 -3.109 -10.961 1.00 0.00 C ATOM 241 C LEU A 16 -3.744 -2.002 -11.909 1.00 0.00 C ATOM 242 O LEU A 16 -2.949 -1.385 -12.586 1.00 0.00 O ATOM 243 CB LEU A 16 -2.876 -2.498 -9.601 1.00 0.00 C ATOM 244 CG LEU A 16 -2.037 -3.491 -8.792 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.840 -2.943 -7.379 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.757 -4.843 -8.720 1.00 0.00 C ATOM 0 H LEU A 16 -1.130 -3.232 -11.316 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.010 -3.864 -10.839 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.322 -1.570 -9.743 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.785 -2.246 -9.055 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.069 -3.628 -9.275 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.243 -3.645 -6.796 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.325 -1.984 -7.429 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.811 -2.809 -6.902 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.155 -5.545 -8.143 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.726 -4.714 -8.238 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.902 -5.232 -9.728 1.00 0.00 H new ATOM 258 N PRO A 17 -5.045 -1.758 -11.944 1.00 0.00 N ATOM 259 CA PRO A 17 -5.595 -0.706 -12.821 1.00 0.00 C ATOM 260 C PRO A 17 -4.884 0.627 -12.543 1.00 0.00 C ATOM 261 O PRO A 17 -4.122 0.752 -11.604 1.00 0.00 O ATOM 262 CB PRO A 17 -7.101 -0.636 -12.470 1.00 0.00 C ATOM 263 CG PRO A 17 -7.381 -1.731 -11.399 1.00 0.00 C ATOM 264 CD PRO A 17 -6.058 -2.485 -11.144 1.00 0.00 C ATOM 0 HA PRO A 17 -5.450 -0.918 -13.880 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.360 0.351 -12.087 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.710 -0.803 -13.358 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.748 -1.280 -10.477 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.152 -2.418 -11.747 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.800 -2.484 -10.085 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.132 -3.528 -11.453 1.00 0.00 H new ATOM 272 N LYS A 18 -5.126 1.621 -13.358 1.00 0.00 N ATOM 273 CA LYS A 18 -4.465 2.946 -13.152 1.00 0.00 C ATOM 274 C LYS A 18 -5.351 3.834 -12.277 1.00 0.00 C ATOM 275 O LYS A 18 -4.937 4.886 -11.832 1.00 0.00 O ATOM 276 CB LYS A 18 -4.255 3.620 -14.508 1.00 0.00 C ATOM 277 CG LYS A 18 -3.568 2.642 -15.463 1.00 0.00 C ATOM 278 CD LYS A 18 -3.057 3.398 -16.690 1.00 0.00 C ATOM 279 CE LYS A 18 -2.548 2.399 -17.730 1.00 0.00 C ATOM 280 NZ LYS A 18 -1.325 1.722 -17.212 1.00 0.00 N ATOM 0 H LYS A 18 -5.755 1.573 -14.160 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.504 2.799 -12.660 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.213 3.936 -14.921 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.647 4.517 -14.390 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.739 2.146 -14.958 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.267 1.864 -15.768 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.856 4.006 -17.115 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.256 4.080 -16.403 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.320 1.661 -17.949 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.324 2.913 -18.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.873 1.186 -17.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.660 2.435 -16.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.587 1.072 -16.444 1.00 0.00 H new ATOM 294 N THR A 19 -6.569 3.419 -12.032 1.00 0.00 N ATOM 295 CA THR A 19 -7.503 4.229 -11.186 1.00 0.00 C ATOM 296 C THR A 19 -7.817 3.461 -9.902 1.00 0.00 C ATOM 297 O THR A 19 -8.199 2.307 -9.935 1.00 0.00 O ATOM 298 CB THR A 19 -8.800 4.473 -11.959 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.621 3.316 -11.881 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.473 4.771 -13.423 1.00 0.00 C ATOM 0 H THR A 19 -6.961 2.546 -12.385 1.00 0.00 H new ATOM 0 HA THR A 19 -7.039 5.183 -10.937 1.00 0.00 H new ATOM 0 HB THR A 19 -9.328 5.323 -11.526 1.00 0.00 H new ATOM 0 HG1 THR A 19 -9.137 2.602 -11.416 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.397 4.945 -13.974 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.843 5.659 -13.482 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.945 3.922 -13.858 1.00 0.00 H new ATOM 308 N SER A 20 -7.659 4.088 -8.769 1.00 0.00 N ATOM 309 CA SER A 20 -7.949 3.390 -7.486 1.00 0.00 C ATOM 310 C SER A 20 -9.356 2.791 -7.542 1.00 0.00 C ATOM 311 O SER A 20 -9.641 1.790 -6.915 1.00 0.00 O ATOM 312 CB SER A 20 -7.865 4.386 -6.331 1.00 0.00 C ATOM 313 OG SER A 20 -8.603 3.885 -5.225 1.00 0.00 O ATOM 0 H SER A 20 -7.342 5.053 -8.677 1.00 0.00 H new ATOM 0 HA SER A 20 -7.219 2.595 -7.331 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.825 4.544 -6.047 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.262 5.353 -6.640 1.00 0.00 H new ATOM 0 HG SER A 20 -8.781 4.613 -4.594 1.00 0.00 H new ATOM 319 N ALA A 21 -10.238 3.393 -8.290 1.00 0.00 N ATOM 320 CA ALA A 21 -11.624 2.854 -8.385 1.00 0.00 C ATOM 321 C ALA A 21 -11.565 1.382 -8.787 1.00 0.00 C ATOM 322 O ALA A 21 -12.381 0.580 -8.374 1.00 0.00 O ATOM 323 CB ALA A 21 -12.409 3.641 -9.437 1.00 0.00 C ATOM 0 H ALA A 21 -10.060 4.234 -8.839 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.120 2.950 -7.419 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.423 3.246 -9.506 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.448 4.692 -9.151 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.916 3.546 -10.405 1.00 0.00 H new ATOM 329 N GLY A 22 -10.603 1.018 -9.588 1.00 0.00 N ATOM 330 CA GLY A 22 -10.486 -0.404 -10.016 1.00 0.00 C ATOM 331 C GLY A 22 -9.813 -1.213 -8.905 1.00 0.00 C ATOM 332 O GLY A 22 -10.157 -2.351 -8.658 1.00 0.00 O ATOM 0 H GLY A 22 -9.892 1.644 -9.965 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.473 -0.813 -10.233 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.904 -0.472 -10.935 1.00 0.00 H new ATOM 336 N VAL A 23 -8.858 -0.632 -8.233 1.00 0.00 N ATOM 337 CA VAL A 23 -8.166 -1.366 -7.137 1.00 0.00 C ATOM 338 C VAL A 23 -9.155 -1.634 -6.002 1.00 0.00 C ATOM 339 O VAL A 23 -9.417 -2.767 -5.647 1.00 0.00 O ATOM 340 CB VAL A 23 -7.006 -0.522 -6.609 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.312 -1.267 -5.466 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.002 -0.273 -7.736 1.00 0.00 C ATOM 0 H VAL A 23 -8.527 0.319 -8.395 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.783 -2.312 -7.520 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.388 0.431 -6.244 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.485 -0.666 -5.089 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.026 -1.446 -4.662 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.930 -2.220 -5.832 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.175 0.329 -7.360 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.621 -1.227 -8.101 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.494 0.257 -8.552 1.00 0.00 H new ATOM 352 N ILE A 24 -9.710 -0.600 -5.431 1.00 0.00 N ATOM 353 CA ILE A 24 -10.684 -0.797 -4.321 1.00 0.00 C ATOM 354 C ILE A 24 -11.748 -1.805 -4.763 1.00 0.00 C ATOM 355 O ILE A 24 -12.095 -2.713 -4.033 1.00 0.00 O ATOM 356 CB ILE A 24 -11.341 0.545 -3.978 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.245 1.577 -3.682 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.235 0.386 -2.744 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.875 2.912 -3.276 1.00 0.00 C ATOM 0 H ILE A 24 -9.531 0.372 -5.685 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.172 -1.178 -3.438 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.949 0.878 -4.819 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.598 1.213 -2.883 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.617 1.715 -4.562 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.699 1.343 -2.505 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.010 -0.352 -2.949 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.632 0.054 -1.899 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.088 3.637 -3.068 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.503 3.280 -4.088 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.483 2.771 -2.383 1.00 0.00 H new ATOM 371 N TYR A 25 -12.263 -1.658 -5.952 1.00 0.00 N ATOM 372 CA TYR A 25 -13.299 -2.613 -6.439 1.00 0.00 C ATOM 373 C TYR A 25 -12.704 -4.023 -6.489 1.00 0.00 C ATOM 374 O TYR A 25 -13.331 -4.988 -6.101 1.00 0.00 O ATOM 375 CB TYR A 25 -13.754 -2.202 -7.840 1.00 0.00 C ATOM 376 CG TYR A 25 -14.777 -3.188 -8.348 1.00 0.00 C ATOM 377 CD1 TYR A 25 -16.143 -2.992 -8.066 1.00 0.00 C ATOM 378 CD2 TYR A 25 -14.365 -4.303 -9.101 1.00 0.00 C ATOM 379 CE1 TYR A 25 -17.097 -3.912 -8.540 1.00 0.00 C ATOM 380 CE2 TYR A 25 -15.320 -5.223 -9.575 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.686 -5.028 -9.294 1.00 0.00 C ATOM 382 OH TYR A 25 -17.622 -5.930 -9.758 1.00 0.00 O ATOM 0 H TYR A 25 -12.012 -0.918 -6.608 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.154 -2.601 -5.763 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.181 -1.199 -7.815 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.899 -2.168 -8.516 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.458 -2.137 -7.487 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -13.317 -4.453 -9.315 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -18.145 -3.762 -8.325 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -15.005 -6.078 -10.154 1.00 0.00 H new ATOM 0 HH TYR A 25 -17.171 -6.640 -10.261 1.00 0.00 H new ATOM 392 N VAL A 26 -11.497 -4.143 -6.966 1.00 0.00 N ATOM 393 CA VAL A 26 -10.850 -5.484 -7.047 1.00 0.00 C ATOM 394 C VAL A 26 -10.426 -5.928 -5.644 1.00 0.00 C ATOM 395 O VAL A 26 -10.122 -7.082 -5.415 1.00 0.00 O ATOM 396 CB VAL A 26 -9.621 -5.394 -7.961 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.798 -6.682 -7.870 1.00 0.00 C ATOM 398 CG2 VAL A 26 -10.080 -5.190 -9.409 1.00 0.00 C ATOM 0 H VAL A 26 -10.928 -3.368 -7.305 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.551 -6.212 -7.455 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.004 -4.554 -7.644 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.929 -6.605 -8.523 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.467 -6.831 -6.842 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.411 -7.528 -8.180 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.209 -5.126 -10.061 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.701 -6.031 -9.716 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.656 -4.268 -9.481 1.00 0.00 H new ATOM 408 N ALA A 27 -10.404 -5.024 -4.703 1.00 0.00 N ATOM 409 CA ALA A 27 -10.001 -5.406 -3.321 1.00 0.00 C ATOM 410 C ALA A 27 -10.938 -6.501 -2.808 1.00 0.00 C ATOM 411 O ALA A 27 -10.548 -7.349 -2.033 1.00 0.00 O ATOM 412 CB ALA A 27 -10.085 -4.187 -2.400 1.00 0.00 C ATOM 0 H ALA A 27 -10.647 -4.042 -4.831 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.975 -5.775 -3.331 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.789 -4.473 -1.391 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.418 -3.407 -2.767 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.108 -3.812 -2.386 1.00 0.00 H new ATOM 418 N LYS A 28 -12.169 -6.495 -3.238 1.00 0.00 N ATOM 419 CA LYS A 28 -13.121 -7.544 -2.776 1.00 0.00 C ATOM 420 C LYS A 28 -12.737 -8.876 -3.433 1.00 0.00 C ATOM 421 O LYS A 28 -12.984 -9.938 -2.899 1.00 0.00 O ATOM 422 CB LYS A 28 -14.559 -7.154 -3.174 1.00 0.00 C ATOM 423 CG LYS A 28 -15.202 -6.300 -2.070 1.00 0.00 C ATOM 424 CD LYS A 28 -14.427 -4.987 -1.885 1.00 0.00 C ATOM 425 CE LYS A 28 -14.456 -4.155 -3.178 1.00 0.00 C ATOM 426 NZ LYS A 28 -15.755 -4.350 -3.881 1.00 0.00 N ATOM 0 H LYS A 28 -12.557 -5.811 -3.888 1.00 0.00 H new ATOM 0 HA LYS A 28 -13.074 -7.640 -1.691 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.547 -6.599 -4.112 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.154 -8.052 -3.342 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.239 -6.084 -2.327 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.215 -6.856 -1.133 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.863 -4.413 -1.067 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.395 -5.203 -1.608 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.314 -3.100 -2.944 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.633 -4.451 -3.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -15.890 -3.590 -4.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -15.752 -5.269 -4.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.531 -4.327 -3.189 1.00 0.00 H new ATOM 440 N LYS A 29 -12.135 -8.822 -4.591 1.00 0.00 N ATOM 441 CA LYS A 29 -11.734 -10.079 -5.282 1.00 0.00 C ATOM 442 C LYS A 29 -10.688 -10.807 -4.437 1.00 0.00 C ATOM 443 O LYS A 29 -10.313 -11.927 -4.724 1.00 0.00 O ATOM 444 CB LYS A 29 -11.135 -9.745 -6.652 1.00 0.00 C ATOM 445 CG LYS A 29 -12.135 -8.928 -7.486 1.00 0.00 C ATOM 446 CD LYS A 29 -13.183 -9.854 -8.114 1.00 0.00 C ATOM 447 CE LYS A 29 -14.050 -9.054 -9.087 1.00 0.00 C ATOM 448 NZ LYS A 29 -13.196 -8.516 -10.185 1.00 0.00 N ATOM 0 H LYS A 29 -11.904 -7.961 -5.087 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.609 -10.715 -5.415 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.211 -9.181 -6.525 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.878 -10.664 -7.178 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.626 -8.187 -6.855 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.607 -8.382 -8.268 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.692 -10.675 -8.637 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.805 -10.298 -7.336 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.834 -9.689 -9.499 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.545 -8.237 -8.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.772 -8.386 -11.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.794 -7.601 -9.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.425 -9.185 -10.385 1.00 0.00 H new ATOM 462 N GLN A 30 -10.211 -10.177 -3.397 1.00 0.00 N ATOM 463 CA GLN A 30 -9.183 -10.820 -2.525 1.00 0.00 C ATOM 464 C GLN A 30 -9.340 -10.292 -1.099 1.00 0.00 C ATOM 465 O GLN A 30 -9.580 -11.039 -0.171 1.00 0.00 O ATOM 466 CB GLN A 30 -7.785 -10.474 -3.047 1.00 0.00 C ATOM 467 CG GLN A 30 -7.629 -10.990 -4.479 1.00 0.00 C ATOM 468 CD GLN A 30 -6.159 -10.922 -4.889 1.00 0.00 C ATOM 469 OE1 GLN A 30 -5.409 -11.850 -4.661 1.00 0.00 O ATOM 470 NE2 GLN A 30 -5.711 -9.854 -5.489 1.00 0.00 N ATOM 0 H GLN A 30 -10.491 -9.239 -3.112 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.314 -11.902 -2.534 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.633 -9.395 -3.020 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.025 -10.919 -2.405 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.989 -12.016 -4.548 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.235 -10.393 -5.160 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.341 -9.075 -5.681 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.731 -9.798 -5.767 1.00 0.00 H new ATOM 479 N GLY A 31 -9.214 -9.003 -0.918 1.00 0.00 N ATOM 480 CA GLY A 31 -9.365 -8.414 0.446 1.00 0.00 C ATOM 481 C GLY A 31 -8.005 -8.364 1.142 1.00 0.00 C ATOM 482 O GLY A 31 -7.837 -8.880 2.230 1.00 0.00 O ATOM 0 H GLY A 31 -9.012 -8.331 -1.658 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.784 -7.410 0.374 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.063 -9.010 1.034 1.00 0.00 H new ATOM 486 N TRP A 32 -7.031 -7.744 0.533 1.00 0.00 N ATOM 487 CA TRP A 32 -5.692 -7.665 1.176 1.00 0.00 C ATOM 488 C TRP A 32 -5.848 -7.151 2.609 1.00 0.00 C ATOM 489 O TRP A 32 -6.732 -6.373 2.906 1.00 0.00 O ATOM 490 CB TRP A 32 -4.791 -6.711 0.391 1.00 0.00 C ATOM 491 CG TRP A 32 -4.818 -7.062 -1.062 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.497 -8.272 -1.574 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.133 -6.206 -2.196 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.626 -8.224 -2.952 1.00 0.00 N ATOM 495 CE2 TRP A 32 -5.010 -6.972 -3.386 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.520 -4.851 -2.308 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.261 -6.412 -4.646 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.771 -4.282 -3.575 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.643 -5.062 -4.741 1.00 0.00 C ATOM 0 H TRP A 32 -7.105 -7.291 -0.378 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.240 -8.657 1.186 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -5.126 -5.683 0.532 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.770 -6.768 0.769 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.190 -9.135 -1.002 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.458 -9.017 -3.571 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.624 -4.247 -1.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.162 -7.013 -5.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -6.062 -3.245 -3.651 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.838 -4.623 -5.708 1.00 0.00 H new ATOM 510 N GLN A 33 -4.996 -7.579 3.500 1.00 0.00 N ATOM 511 CA GLN A 33 -5.097 -7.114 4.912 1.00 0.00 C ATOM 512 C GLN A 33 -5.031 -5.586 4.953 1.00 0.00 C ATOM 513 O GLN A 33 -3.966 -5.003 4.971 1.00 0.00 O ATOM 514 CB GLN A 33 -3.942 -7.696 5.726 1.00 0.00 C ATOM 515 CG GLN A 33 -4.089 -7.280 7.191 1.00 0.00 C ATOM 516 CD GLN A 33 -3.004 -7.960 8.028 1.00 0.00 C ATOM 517 OE1 GLN A 33 -2.630 -9.085 7.763 1.00 0.00 O ATOM 518 NE2 GLN A 33 -2.478 -7.319 9.036 1.00 0.00 N ATOM 0 H GLN A 33 -4.234 -8.231 3.311 1.00 0.00 H new ATOM 0 HA GLN A 33 -6.044 -7.448 5.336 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.937 -8.783 5.644 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.990 -7.342 5.330 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -4.008 -6.197 7.282 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.076 -7.558 7.561 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -2.791 -6.374 9.259 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.754 -7.763 9.600 1.00 0.00 H new ATOM 527 N ASN A 34 -6.165 -4.932 4.967 1.00 0.00 N ATOM 528 CA ASN A 34 -6.183 -3.436 5.007 1.00 0.00 C ATOM 529 C ASN A 34 -6.460 -2.968 6.439 1.00 0.00 C ATOM 530 O ASN A 34 -7.526 -3.188 6.979 1.00 0.00 O ATOM 531 CB ASN A 34 -7.289 -2.925 4.081 1.00 0.00 C ATOM 532 CG ASN A 34 -8.536 -3.795 4.246 1.00 0.00 C ATOM 533 OD1 ASN A 34 -9.356 -3.544 5.108 1.00 0.00 O ATOM 534 ND2 ASN A 34 -8.715 -4.815 3.454 1.00 0.00 N ATOM 0 H ASN A 34 -7.085 -5.372 4.952 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.219 -3.047 4.679 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.523 -1.887 4.316 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.950 -2.949 3.045 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.543 -5.402 3.558 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.027 -5.026 2.731 1.00 0.00 H new ATOM 541 N ARG A 35 -5.509 -2.320 7.058 1.00 0.00 N ATOM 542 CA ARG A 35 -5.714 -1.836 8.457 1.00 0.00 C ATOM 543 C ARG A 35 -6.331 -0.434 8.435 1.00 0.00 C ATOM 544 O ARG A 35 -5.681 0.533 8.095 1.00 0.00 O ATOM 545 CB ARG A 35 -4.364 -1.783 9.177 1.00 0.00 C ATOM 546 CG ARG A 35 -4.545 -1.203 10.584 1.00 0.00 C ATOM 547 CD ARG A 35 -3.231 -1.318 11.355 1.00 0.00 C ATOM 548 NE ARG A 35 -2.999 -2.739 11.735 1.00 0.00 N ATOM 549 CZ ARG A 35 -1.816 -3.124 12.128 1.00 0.00 C ATOM 550 NH1 ARG A 35 -0.836 -2.263 12.185 1.00 0.00 N ATOM 551 NH2 ARG A 35 -1.611 -4.368 12.463 1.00 0.00 N ATOM 0 H ARG A 35 -4.597 -2.104 6.655 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.385 -2.518 8.980 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.936 -2.783 9.239 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.663 -1.171 8.609 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.852 -0.159 10.522 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.336 -1.737 11.110 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.405 -0.955 10.743 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.265 -0.693 12.247 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.765 -3.411 11.688 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.996 -1.290 11.922 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.089 -2.563 12.492 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.376 -5.041 12.418 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.686 -4.668 12.770 1.00 0.00 H new ATOM 723 N GLU A 47 -5.998 1.842 3.910 1.00 0.00 N ATOM 724 CA GLU A 47 -4.583 1.351 3.913 1.00 0.00 C ATOM 725 C GLU A 47 -4.512 -0.079 3.368 1.00 0.00 C ATOM 726 O GLU A 47 -5.459 -0.836 3.442 1.00 0.00 O ATOM 727 CB GLU A 47 -4.023 1.384 5.338 1.00 0.00 C ATOM 728 CG GLU A 47 -3.934 2.832 5.820 1.00 0.00 C ATOM 729 CD GLU A 47 -3.393 2.862 7.251 1.00 0.00 C ATOM 730 OE1 GLU A 47 -3.759 1.989 8.020 1.00 0.00 O ATOM 731 OE2 GLU A 47 -2.622 3.759 7.553 1.00 0.00 O ATOM 0 HA GLU A 47 -3.988 2.003 3.273 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.664 0.807 6.005 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.037 0.920 5.363 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.282 3.406 5.162 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.918 3.300 5.782 1.00 0.00 H new ATOM 738 N TYR A 48 -3.383 -0.453 2.815 1.00 0.00 N ATOM 739 CA TYR A 48 -3.221 -1.833 2.257 1.00 0.00 C ATOM 740 C TYR A 48 -1.866 -2.400 2.691 1.00 0.00 C ATOM 741 O TYR A 48 -0.843 -1.760 2.550 1.00 0.00 O ATOM 742 CB TYR A 48 -3.279 -1.770 0.728 1.00 0.00 C ATOM 743 CG TYR A 48 -4.706 -1.543 0.281 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.687 -2.524 0.531 1.00 0.00 C ATOM 745 CD2 TYR A 48 -5.058 -0.354 -0.389 1.00 0.00 C ATOM 746 CE1 TYR A 48 -7.015 -2.316 0.111 1.00 0.00 C ATOM 747 CE2 TYR A 48 -6.386 -0.148 -0.809 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.364 -1.129 -0.559 1.00 0.00 C ATOM 749 OH TYR A 48 -8.665 -0.926 -0.971 1.00 0.00 O ATOM 0 H TYR A 48 -2.560 0.144 2.726 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.021 -2.474 2.628 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.641 -0.965 0.363 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.897 -2.698 0.301 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.420 -3.436 1.045 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -4.308 0.400 -0.580 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.766 -3.068 0.303 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.654 0.763 -1.323 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.794 0.019 -1.195 1.00 0.00 H new ATOM 759 N ASN A 49 -1.846 -3.599 3.211 1.00 0.00 N ATOM 760 CA ASN A 49 -0.551 -4.200 3.644 1.00 0.00 C ATOM 761 C ASN A 49 0.209 -4.690 2.406 1.00 0.00 C ATOM 762 O ASN A 49 -0.207 -5.609 1.730 1.00 0.00 O ATOM 763 CB ASN A 49 -0.824 -5.373 4.595 1.00 0.00 C ATOM 764 CG ASN A 49 0.430 -5.673 5.421 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.468 -5.077 5.210 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.377 -6.579 6.359 1.00 0.00 N ATOM 0 H ASN A 49 -2.668 -4.186 3.354 1.00 0.00 H new ATOM 0 HA ASN A 49 0.050 -3.456 4.166 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.657 -5.131 5.256 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.115 -6.255 4.025 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.207 -6.787 6.915 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -0.494 -7.079 6.536 1.00 0.00 H new ATOM 773 N ALA A 50 1.313 -4.064 2.097 1.00 0.00 N ATOM 774 CA ALA A 50 2.101 -4.465 0.893 1.00 0.00 C ATOM 775 C ALA A 50 2.464 -5.952 0.944 1.00 0.00 C ATOM 776 O ALA A 50 2.734 -6.563 -0.070 1.00 0.00 O ATOM 777 CB ALA A 50 3.385 -3.636 0.831 1.00 0.00 C ATOM 0 H ALA A 50 1.706 -3.288 2.629 1.00 0.00 H new ATOM 0 HA ALA A 50 1.492 -4.287 0.007 1.00 0.00 H new ATOM 0 HB1 ALA A 50 3.963 -3.926 -0.046 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.132 -2.578 0.766 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.976 -3.813 1.730 1.00 0.00 H new ATOM 783 N ASN A 51 2.489 -6.543 2.106 1.00 0.00 N ATOM 784 CA ASN A 51 2.855 -7.988 2.188 1.00 0.00 C ATOM 785 C ASN A 51 1.735 -8.843 1.587 1.00 0.00 C ATOM 786 O ASN A 51 1.937 -9.988 1.234 1.00 0.00 O ATOM 787 CB ASN A 51 3.085 -8.380 3.654 1.00 0.00 C ATOM 788 CG ASN A 51 1.749 -8.445 4.401 1.00 0.00 C ATOM 789 OD1 ASN A 51 1.655 -9.051 5.449 1.00 0.00 O ATOM 790 ND2 ASN A 51 0.707 -7.842 3.902 1.00 0.00 N ATOM 0 H ASN A 51 2.274 -6.094 2.996 1.00 0.00 H new ATOM 0 HA ASN A 51 3.772 -8.159 1.624 1.00 0.00 H new ATOM 0 HB2 ASN A 51 3.586 -9.347 3.705 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.743 -7.655 4.133 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -0.187 -7.879 4.392 1.00 0.00 H new ATOM 0 HD22 ASN A 51 0.785 -7.333 3.022 1.00 0.00 H new ATOM 797 N SER A 52 0.554 -8.297 1.475 1.00 0.00 N ATOM 798 CA SER A 52 -0.589 -9.072 0.906 1.00 0.00 C ATOM 799 C SER A 52 -0.689 -8.830 -0.607 1.00 0.00 C ATOM 800 O SER A 52 -1.389 -9.535 -1.307 1.00 0.00 O ATOM 801 CB SER A 52 -1.879 -8.622 1.593 1.00 0.00 C ATOM 802 OG SER A 52 -1.987 -9.272 2.854 1.00 0.00 O ATOM 0 H SER A 52 0.330 -7.342 1.755 1.00 0.00 H new ATOM 0 HA SER A 52 -0.432 -10.137 1.076 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.876 -7.540 1.727 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.740 -8.864 0.970 1.00 0.00 H new ATOM 0 HG SER A 52 -2.876 -9.675 2.939 1.00 0.00 H new ATOM 808 N LEU A 53 0.000 -7.845 -1.120 1.00 0.00 N ATOM 809 CA LEU A 53 -0.075 -7.578 -2.587 1.00 0.00 C ATOM 810 C LEU A 53 0.587 -8.747 -3.345 1.00 0.00 C ATOM 811 O LEU A 53 1.510 -9.346 -2.830 1.00 0.00 O ATOM 812 CB LEU A 53 0.677 -6.278 -2.907 1.00 0.00 C ATOM 813 CG LEU A 53 -0.080 -5.065 -2.340 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.759 -3.801 -2.561 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.446 -4.905 -3.042 1.00 0.00 C ATOM 0 H LEU A 53 0.607 -7.218 -0.592 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.117 -7.481 -2.891 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.681 -6.318 -2.484 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.790 -6.172 -3.986 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.250 -5.219 -1.274 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.228 -2.937 -2.161 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.717 -3.906 -2.051 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.930 -3.660 -3.628 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.969 -4.042 -2.629 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.291 -4.758 -4.111 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.044 -5.802 -2.883 1.00 0.00 H new ATOM 827 N PRO A 54 0.119 -9.050 -4.546 1.00 0.00 N ATOM 828 CA PRO A 54 0.706 -10.151 -5.335 1.00 0.00 C ATOM 829 C PRO A 54 2.202 -9.888 -5.559 1.00 0.00 C ATOM 830 O PRO A 54 2.827 -9.139 -4.835 1.00 0.00 O ATOM 831 CB PRO A 54 -0.074 -10.145 -6.674 1.00 0.00 C ATOM 832 CG PRO A 54 -1.059 -8.942 -6.633 1.00 0.00 C ATOM 833 CD PRO A 54 -1.004 -8.347 -5.210 1.00 0.00 C ATOM 0 HA PRO A 54 0.629 -11.117 -4.836 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.611 -10.052 -7.517 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.617 -11.081 -6.806 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.780 -8.192 -7.373 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.071 -9.267 -6.874 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.835 -7.271 -5.238 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.941 -8.509 -4.678 1.00 0.00 H new ATOM 841 N VAL A 55 2.774 -10.499 -6.562 1.00 0.00 N ATOM 842 CA VAL A 55 4.226 -10.293 -6.847 1.00 0.00 C ATOM 843 C VAL A 55 4.385 -9.200 -7.904 1.00 0.00 C ATOM 844 O VAL A 55 5.302 -8.404 -7.856 1.00 0.00 O ATOM 845 CB VAL A 55 4.821 -11.594 -7.381 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.337 -11.447 -7.516 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.503 -12.736 -6.413 1.00 0.00 C ATOM 0 H VAL A 55 2.296 -11.135 -7.200 1.00 0.00 H new ATOM 0 HA VAL A 55 4.740 -9.997 -5.933 1.00 0.00 H new ATOM 0 HB VAL A 55 4.390 -11.815 -8.358 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.760 -12.376 -7.897 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.564 -10.635 -8.207 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.769 -11.225 -6.540 1.00 0.00 H new ATOM 0 HG21 VAL A 55 4.928 -13.665 -6.794 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.932 -12.515 -5.436 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.422 -12.843 -6.319 1.00 0.00 H new ATOM 857 N GLU A 56 3.502 -9.160 -8.864 1.00 0.00 N ATOM 858 CA GLU A 56 3.605 -8.124 -9.928 1.00 0.00 C ATOM 859 C GLU A 56 3.551 -6.732 -9.297 1.00 0.00 C ATOM 860 O GLU A 56 4.267 -5.833 -9.693 1.00 0.00 O ATOM 861 CB GLU A 56 2.442 -8.283 -10.910 1.00 0.00 C ATOM 862 CG GLU A 56 2.501 -9.669 -11.553 1.00 0.00 C ATOM 863 CD GLU A 56 1.350 -9.821 -12.549 1.00 0.00 C ATOM 864 OE1 GLU A 56 1.414 -9.199 -13.597 1.00 0.00 O ATOM 865 OE2 GLU A 56 0.424 -10.555 -12.247 1.00 0.00 O ATOM 0 H GLU A 56 2.714 -9.801 -8.957 1.00 0.00 H new ATOM 0 HA GLU A 56 4.549 -8.245 -10.459 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.493 -8.152 -10.390 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.493 -7.512 -11.679 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.456 -9.805 -12.061 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.436 -10.440 -10.786 1.00 0.00 H new ATOM 872 N ALA A 57 2.710 -6.544 -8.317 1.00 0.00 N ATOM 873 CA ALA A 57 2.620 -5.206 -7.668 1.00 0.00 C ATOM 874 C ALA A 57 3.776 -5.044 -6.685 1.00 0.00 C ATOM 875 O ALA A 57 4.289 -3.962 -6.490 1.00 0.00 O ATOM 876 CB ALA A 57 1.292 -5.086 -6.922 1.00 0.00 C ATOM 0 H ALA A 57 2.084 -7.255 -7.939 1.00 0.00 H new ATOM 0 HA ALA A 57 2.676 -4.427 -8.429 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.228 -4.107 -6.448 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.468 -5.203 -7.625 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.231 -5.863 -6.160 1.00 0.00 H new ATOM 882 N LYS A 58 4.197 -6.114 -6.068 1.00 0.00 N ATOM 883 CA LYS A 58 5.326 -6.023 -5.102 1.00 0.00 C ATOM 884 C LYS A 58 6.552 -5.451 -5.817 1.00 0.00 C ATOM 885 O LYS A 58 6.968 -4.339 -5.564 1.00 0.00 O ATOM 886 CB LYS A 58 5.657 -7.421 -4.573 1.00 0.00 C ATOM 887 CG LYS A 58 6.671 -7.332 -3.413 1.00 0.00 C ATOM 888 CD LYS A 58 5.935 -7.160 -2.072 1.00 0.00 C ATOM 889 CE LYS A 58 5.143 -8.436 -1.715 1.00 0.00 C ATOM 890 NZ LYS A 58 5.187 -8.643 -0.240 1.00 0.00 N ATOM 0 H LYS A 58 3.807 -7.048 -6.192 1.00 0.00 H new ATOM 0 HA LYS A 58 5.047 -5.375 -4.271 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.746 -7.912 -4.231 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.067 -8.033 -5.376 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.283 -8.233 -3.386 1.00 0.00 H new ATOM 0 HG3 LYS A 58 7.347 -6.492 -3.575 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.654 -6.940 -1.283 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.256 -6.309 -2.131 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.110 -8.343 -2.051 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.569 -9.298 -2.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.361 -9.200 0.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.057 -9.153 0.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.174 -7.721 0.241 1.00 0.00 H new ATOM 904 N ALA A 59 7.132 -6.209 -6.710 1.00 0.00 N ATOM 905 CA ALA A 59 8.334 -5.718 -7.444 1.00 0.00 C ATOM 906 C ALA A 59 8.091 -4.290 -7.933 1.00 0.00 C ATOM 907 O ALA A 59 8.947 -3.435 -7.829 1.00 0.00 O ATOM 908 CB ALA A 59 8.606 -6.628 -8.644 1.00 0.00 C ATOM 0 H ALA A 59 6.824 -7.148 -6.963 1.00 0.00 H new ATOM 0 HA ALA A 59 9.195 -5.729 -6.775 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.484 -6.270 -9.181 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.784 -7.646 -8.296 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.744 -6.618 -9.311 1.00 0.00 H new ATOM 914 N ALA A 60 6.929 -4.023 -8.462 1.00 0.00 N ATOM 915 CA ALA A 60 6.638 -2.648 -8.952 1.00 0.00 C ATOM 916 C ALA A 60 6.619 -1.683 -7.765 1.00 0.00 C ATOM 917 O ALA A 60 7.018 -0.541 -7.875 1.00 0.00 O ATOM 918 CB ALA A 60 5.273 -2.632 -9.644 1.00 0.00 C ATOM 0 H ALA A 60 6.171 -4.696 -8.576 1.00 0.00 H new ATOM 0 HA ALA A 60 7.407 -2.341 -9.661 1.00 0.00 H new ATOM 0 HB1 ALA A 60 5.059 -1.625 -10.003 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.284 -3.323 -10.487 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.502 -2.936 -8.936 1.00 0.00 H new ATOM 924 N LEU A 61 6.159 -2.136 -6.632 1.00 0.00 N ATOM 925 CA LEU A 61 6.115 -1.248 -5.437 1.00 0.00 C ATOM 926 C LEU A 61 7.543 -0.871 -5.027 1.00 0.00 C ATOM 927 O LEU A 61 7.773 0.155 -4.420 1.00 0.00 O ATOM 928 CB LEU A 61 5.416 -1.980 -4.278 1.00 0.00 C ATOM 929 CG LEU A 61 4.948 -0.964 -3.212 1.00 0.00 C ATOM 930 CD1 LEU A 61 3.559 -0.418 -3.572 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.871 -1.649 -1.843 1.00 0.00 C ATOM 0 H LEU A 61 5.812 -3.083 -6.482 1.00 0.00 H new ATOM 0 HA LEU A 61 5.559 -0.342 -5.677 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.562 -2.542 -4.655 1.00 0.00 H new ATOM 0 HB3 LEU A 61 6.099 -2.701 -3.829 1.00 0.00 H new ATOM 0 HG LEU A 61 5.663 -0.142 -3.178 1.00 0.00 H new ATOM 0 HD11 LEU A 61 3.241 0.297 -2.813 1.00 0.00 H new ATOM 0 HD12 LEU A 61 3.603 0.078 -4.542 1.00 0.00 H new ATOM 0 HD13 LEU A 61 2.845 -1.241 -3.617 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.541 -0.929 -1.094 1.00 0.00 H new ATOM 0 HD22 LEU A 61 4.162 -2.476 -1.889 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.855 -2.030 -1.571 1.00 0.00 H new