USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=8 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= -3.83! C(o=-18!,f=-9.3!) USER MOD Set 1.2: A 51 ASN : amide:sc= -14.3! C(o=-18!,f=-6.4!) USER MOD Set 1.3: A 52 SER OG : rot -130:sc= 0 USER MOD Single : A 6 SER OG : rot -3:sc= 1.79 USER MOD Single : A 8 LYS NZ :NH3+ -147:sc= -0.23 (180deg=-1.05) USER MOD Single : A 12 ASN : amide:sc= -0.154 X(o=-0.15,f=-0.45) USER MOD Single : A 18 LYS NZ :NH3+ 153:sc= -0.203 (180deg=-1.11) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0482 USER MOD Single : A 20 SER OG : rot -162:sc= -0.475 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.0373 X(o=-0.037,f=0) USER MOD Single : A 33 GLN : amide:sc= -1.21 K(o=-1.2,f=-8.4!) USER MOD Single : A 34 ASN : amide:sc= -1.1 K(o=-1.1,f=-5.3!) USER MOD Single : A 48 TYR OH : rot 130:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 3.167 -0.569 4.724 1.00 0.00 N ATOM 55 CA TRP A 4 1.791 -0.388 4.176 1.00 0.00 C ATOM 56 C TRP A 4 1.846 0.630 3.039 1.00 0.00 C ATOM 57 O TRP A 4 2.837 1.310 2.856 1.00 0.00 O ATOM 58 CB TRP A 4 0.854 0.114 5.276 1.00 0.00 C ATOM 59 CG TRP A 4 0.855 -0.859 6.413 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.837 -0.964 7.338 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.147 -1.859 6.762 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.505 -1.963 8.235 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.293 -2.546 7.926 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.387 -2.237 6.190 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.467 -3.573 8.504 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.153 -3.271 6.771 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.693 -3.936 7.925 1.00 0.00 C ATOM 0 HA TRP A 4 1.414 -1.340 3.803 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.176 1.096 5.623 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.156 0.230 4.883 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.735 -0.365 7.371 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.085 -2.236 9.028 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.748 -1.732 5.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.112 -4.081 9.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.097 -3.554 6.328 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.284 -4.726 8.364 1.00 0.00 H new ATOM 78 N VAL A 5 0.796 0.735 2.262 1.00 0.00 N ATOM 79 CA VAL A 5 0.791 1.705 1.121 1.00 0.00 C ATOM 80 C VAL A 5 -0.556 2.435 1.072 1.00 0.00 C ATOM 81 O VAL A 5 -1.073 2.863 2.085 1.00 0.00 O ATOM 82 CB VAL A 5 1.022 0.931 -0.182 1.00 0.00 C ATOM 83 CG1 VAL A 5 1.527 1.881 -1.276 1.00 0.00 C ATOM 84 CG2 VAL A 5 2.064 -0.165 0.071 1.00 0.00 C ATOM 0 H VAL A 5 -0.060 0.190 2.368 1.00 0.00 H new ATOM 0 HA VAL A 5 1.582 2.443 1.252 1.00 0.00 H new ATOM 0 HB VAL A 5 0.084 0.484 -0.512 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.688 1.322 -2.198 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.787 2.662 -1.450 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.466 2.335 -0.959 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.236 -0.723 -0.850 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.998 0.290 0.400 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.699 -0.843 0.843 1.00 0.00 H new ATOM 94 N SER A 6 -1.128 2.591 -0.095 1.00 0.00 N ATOM 95 CA SER A 6 -2.436 3.304 -0.183 1.00 0.00 C ATOM 96 C SER A 6 -3.054 3.087 -1.586 1.00 0.00 C ATOM 97 O SER A 6 -2.327 2.879 -2.537 1.00 0.00 O ATOM 98 CB SER A 6 -2.191 4.797 0.053 1.00 0.00 C ATOM 99 OG SER A 6 -2.079 5.037 1.450 1.00 0.00 O ATOM 0 H SER A 6 -0.750 2.259 -0.982 1.00 0.00 H new ATOM 0 HA SER A 6 -3.126 2.917 0.567 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.281 5.113 -0.457 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.010 5.383 -0.364 1.00 0.00 H new ATOM 0 HG SER A 6 -2.237 4.203 1.939 1.00 0.00 H new ATOM 105 N PRO A 7 -4.376 3.144 -1.691 1.00 0.00 N ATOM 106 CA PRO A 7 -5.061 2.952 -2.992 1.00 0.00 C ATOM 107 C PRO A 7 -4.530 3.936 -4.052 1.00 0.00 C ATOM 108 O PRO A 7 -4.169 3.545 -5.144 1.00 0.00 O ATOM 109 CB PRO A 7 -6.560 3.212 -2.696 1.00 0.00 C ATOM 110 CG PRO A 7 -6.691 3.534 -1.179 1.00 0.00 C ATOM 111 CD PRO A 7 -5.288 3.391 -0.549 1.00 0.00 C ATOM 0 HA PRO A 7 -4.890 1.955 -3.397 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.931 4.042 -3.297 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.159 2.339 -2.955 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.075 4.544 -1.034 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.396 2.853 -0.702 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.005 4.293 -0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.258 2.568 0.165 1.00 0.00 H new ATOM 119 N LYS A 8 -4.504 5.204 -3.748 1.00 0.00 N ATOM 120 CA LYS A 8 -4.024 6.200 -4.751 1.00 0.00 C ATOM 121 C LYS A 8 -2.600 5.851 -5.199 1.00 0.00 C ATOM 122 O LYS A 8 -2.167 6.238 -6.266 1.00 0.00 O ATOM 123 CB LYS A 8 -4.053 7.611 -4.137 1.00 0.00 C ATOM 124 CG LYS A 8 -3.599 7.570 -2.655 1.00 0.00 C ATOM 125 CD LYS A 8 -4.822 7.527 -1.716 1.00 0.00 C ATOM 126 CE LYS A 8 -5.346 8.946 -1.469 1.00 0.00 C ATOM 127 NZ LYS A 8 -4.294 9.751 -0.786 1.00 0.00 N ATOM 0 H LYS A 8 -4.793 5.594 -2.851 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.681 6.176 -5.620 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.400 8.274 -4.705 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.060 8.022 -4.203 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.972 6.695 -2.485 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.991 8.447 -2.430 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.607 6.913 -2.157 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.547 7.062 -0.769 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.621 9.414 -2.414 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.247 8.911 -0.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.743 10.436 -0.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.674 9.120 -0.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.730 10.260 -1.497 1.00 0.00 H new ATOM 141 N GLU A 9 -1.870 5.121 -4.402 1.00 0.00 N ATOM 142 CA GLU A 9 -0.479 4.748 -4.796 1.00 0.00 C ATOM 143 C GLU A 9 -0.520 3.479 -5.654 1.00 0.00 C ATOM 144 O GLU A 9 0.353 3.234 -6.463 1.00 0.00 O ATOM 145 CB GLU A 9 0.351 4.495 -3.532 1.00 0.00 C ATOM 146 CG GLU A 9 0.819 5.829 -2.935 1.00 0.00 C ATOM 147 CD GLU A 9 -0.373 6.779 -2.782 1.00 0.00 C ATOM 148 OE1 GLU A 9 -0.871 7.241 -3.795 1.00 0.00 O ATOM 149 OE2 GLU A 9 -0.764 7.031 -1.655 1.00 0.00 O ATOM 0 H GLU A 9 -2.175 4.766 -3.496 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.026 5.556 -5.370 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.244 3.948 -2.800 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.213 3.872 -3.772 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.287 5.659 -1.965 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.574 6.280 -3.578 1.00 0.00 H new ATOM 156 N LEU A 10 -1.532 2.672 -5.484 1.00 0.00 N ATOM 157 CA LEU A 10 -1.637 1.418 -6.287 1.00 0.00 C ATOM 158 C LEU A 10 -2.246 1.742 -7.653 1.00 0.00 C ATOM 159 O LEU A 10 -2.077 1.012 -8.610 1.00 0.00 O ATOM 160 CB LEU A 10 -2.546 0.425 -5.554 1.00 0.00 C ATOM 161 CG LEU A 10 -1.931 0.038 -4.201 1.00 0.00 C ATOM 162 CD1 LEU A 10 -2.971 -0.728 -3.378 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.690 -0.847 -4.408 1.00 0.00 C ATOM 0 H LEU A 10 -2.293 2.827 -4.822 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.646 0.983 -6.420 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.530 0.867 -5.401 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.689 -0.467 -6.165 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.631 0.944 -3.675 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.541 -1.006 -2.416 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.844 -0.096 -3.216 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.269 -1.628 -3.916 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.267 -1.112 -3.439 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.975 -1.755 -4.940 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.052 -0.302 -4.992 1.00 0.00 H new ATOM 175 N ALA A 11 -2.966 2.825 -7.735 1.00 0.00 N ATOM 176 CA ALA A 11 -3.608 3.228 -9.022 1.00 0.00 C ATOM 177 C ALA A 11 -2.551 3.549 -10.096 1.00 0.00 C ATOM 178 O ALA A 11 -2.765 4.407 -10.931 1.00 0.00 O ATOM 179 CB ALA A 11 -4.480 4.465 -8.771 1.00 0.00 C ATOM 0 H ALA A 11 -3.141 3.459 -6.955 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.216 2.400 -9.387 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.955 4.770 -9.703 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.247 4.226 -8.034 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.858 5.279 -8.397 1.00 0.00 H new ATOM 185 N ASN A 12 -1.412 2.895 -10.091 1.00 0.00 N ATOM 186 CA ASN A 12 -0.372 3.211 -11.125 1.00 0.00 C ATOM 187 C ASN A 12 0.441 1.961 -11.493 1.00 0.00 C ATOM 188 O ASN A 12 1.187 1.970 -12.452 1.00 0.00 O ATOM 189 CB ASN A 12 0.573 4.282 -10.578 1.00 0.00 C ATOM 190 CG ASN A 12 1.560 4.699 -11.669 1.00 0.00 C ATOM 191 OD1 ASN A 12 2.660 4.188 -11.736 1.00 0.00 O ATOM 192 ND2 ASN A 12 1.210 5.612 -12.533 1.00 0.00 N ATOM 0 H ASN A 12 -1.159 2.165 -9.425 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.876 3.571 -12.022 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.002 5.147 -10.240 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.113 3.898 -9.712 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.860 5.897 -13.265 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.286 6.041 -12.476 1.00 0.00 H new ATOM 199 N LEU A 13 0.313 0.887 -10.761 1.00 0.00 N ATOM 200 CA LEU A 13 1.092 -0.338 -11.115 1.00 0.00 C ATOM 201 C LEU A 13 0.379 -1.041 -12.288 1.00 0.00 C ATOM 202 O LEU A 13 -0.827 -0.969 -12.375 1.00 0.00 O ATOM 203 CB LEU A 13 1.147 -1.273 -9.899 1.00 0.00 C ATOM 204 CG LEU A 13 1.632 -0.494 -8.665 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.869 -1.469 -7.510 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.942 0.243 -8.986 1.00 0.00 C ATOM 0 H LEU A 13 -0.289 0.803 -9.942 1.00 0.00 H new ATOM 0 HA LEU A 13 2.110 -0.075 -11.403 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.161 -1.696 -9.709 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.818 -2.108 -10.101 1.00 0.00 H new ATOM 0 HG LEU A 13 0.872 0.235 -8.384 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.213 -0.919 -6.634 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.939 -1.985 -7.272 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.625 -2.199 -7.800 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.276 0.791 -8.105 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.705 -0.480 -9.275 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.775 0.941 -9.806 1.00 0.00 H new ATOM 218 N PRO A 14 1.120 -1.691 -13.171 1.00 0.00 N ATOM 219 CA PRO A 14 0.502 -2.376 -14.328 1.00 0.00 C ATOM 220 C PRO A 14 -0.508 -3.436 -13.858 1.00 0.00 C ATOM 221 O PRO A 14 -1.681 -3.366 -14.164 1.00 0.00 O ATOM 222 CB PRO A 14 1.685 -3.025 -15.087 1.00 0.00 C ATOM 223 CG PRO A 14 2.971 -2.772 -14.250 1.00 0.00 C ATOM 224 CD PRO A 14 2.596 -1.805 -13.107 1.00 0.00 C ATOM 0 HA PRO A 14 -0.057 -1.689 -14.964 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.517 -4.094 -15.218 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.785 -2.594 -16.083 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.358 -3.709 -13.849 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.756 -2.344 -14.873 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.921 -2.191 -12.141 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.073 -0.834 -13.239 1.00 0.00 H new ATOM 232 N GLY A 15 -0.051 -4.420 -13.134 1.00 0.00 N ATOM 233 CA GLY A 15 -0.969 -5.498 -12.654 1.00 0.00 C ATOM 234 C GLY A 15 -2.268 -4.889 -12.124 1.00 0.00 C ATOM 235 O GLY A 15 -3.342 -5.421 -12.323 1.00 0.00 O ATOM 0 H GLY A 15 0.923 -4.527 -12.851 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.188 -6.188 -13.469 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.483 -6.076 -11.868 1.00 0.00 H new ATOM 239 N LEU A 16 -2.178 -3.777 -11.448 1.00 0.00 N ATOM 240 CA LEU A 16 -3.403 -3.123 -10.895 1.00 0.00 C ATOM 241 C LEU A 16 -3.889 -2.052 -11.896 1.00 0.00 C ATOM 242 O LEU A 16 -3.084 -1.500 -12.615 1.00 0.00 O ATOM 243 CB LEU A 16 -3.033 -2.463 -9.560 1.00 0.00 C ATOM 244 CG LEU A 16 -2.129 -3.407 -8.762 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.877 -2.815 -7.376 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.809 -4.771 -8.617 1.00 0.00 C ATOM 0 H LEU A 16 -1.304 -3.288 -11.252 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.197 -3.853 -10.737 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.523 -1.516 -9.738 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.935 -2.237 -8.991 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.181 -3.530 -9.286 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.234 -3.485 -6.806 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.391 -1.845 -7.478 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.826 -2.692 -6.855 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.164 -5.441 -8.049 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.758 -4.651 -8.094 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.991 -5.194 -9.605 1.00 0.00 H new ATOM 258 N PRO A 17 -5.181 -1.772 -11.936 1.00 0.00 N ATOM 259 CA PRO A 17 -5.704 -0.756 -12.869 1.00 0.00 C ATOM 260 C PRO A 17 -4.942 0.567 -12.690 1.00 0.00 C ATOM 261 O PRO A 17 -3.986 0.650 -11.944 1.00 0.00 O ATOM 262 CB PRO A 17 -7.201 -0.608 -12.504 1.00 0.00 C ATOM 263 CG PRO A 17 -7.508 -1.634 -11.373 1.00 0.00 C ATOM 264 CD PRO A 17 -6.206 -2.416 -11.086 1.00 0.00 C ATOM 0 HA PRO A 17 -5.580 -1.040 -13.914 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.416 0.407 -12.170 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.829 -0.797 -13.375 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.853 -1.122 -10.475 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.304 -2.314 -11.678 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.936 -2.361 -10.031 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.317 -3.472 -11.332 1.00 0.00 H new ATOM 272 N LYS A 18 -5.361 1.599 -13.376 1.00 0.00 N ATOM 273 CA LYS A 18 -4.672 2.921 -13.263 1.00 0.00 C ATOM 274 C LYS A 18 -5.452 3.820 -12.304 1.00 0.00 C ATOM 275 O LYS A 18 -4.955 4.827 -11.842 1.00 0.00 O ATOM 276 CB LYS A 18 -4.622 3.584 -14.643 1.00 0.00 C ATOM 277 CG LYS A 18 -4.191 2.557 -15.693 1.00 0.00 C ATOM 278 CD LYS A 18 -2.817 1.988 -15.325 1.00 0.00 C ATOM 279 CE LYS A 18 -2.209 1.289 -16.544 1.00 0.00 C ATOM 280 NZ LYS A 18 -1.988 2.286 -17.628 1.00 0.00 N ATOM 0 H LYS A 18 -6.156 1.583 -14.014 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.660 2.774 -12.887 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.601 3.990 -14.898 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.923 4.421 -14.630 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.924 1.753 -15.752 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.150 3.024 -16.677 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.159 2.788 -14.986 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.913 1.283 -14.499 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.265 0.816 -16.272 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.873 0.498 -16.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.206 1.970 -18.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.854 2.378 -18.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.750 3.207 -17.209 1.00 0.00 H new ATOM 294 N THR A 19 -6.677 3.463 -12.011 1.00 0.00 N ATOM 295 CA THR A 19 -7.519 4.285 -11.085 1.00 0.00 C ATOM 296 C THR A 19 -7.739 3.518 -9.781 1.00 0.00 C ATOM 297 O THR A 19 -8.080 2.352 -9.784 1.00 0.00 O ATOM 298 CB THR A 19 -8.869 4.555 -11.750 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.705 3.415 -11.601 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.650 4.842 -13.235 1.00 0.00 C ATOM 0 H THR A 19 -7.135 2.629 -12.377 1.00 0.00 H new ATOM 0 HA THR A 19 -7.018 5.228 -10.869 1.00 0.00 H new ATOM 0 HB THR A 19 -9.346 5.415 -11.280 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.571 3.587 -12.025 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.610 5.035 -13.714 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.007 5.715 -13.346 1.00 0.00 H new ATOM 0 HG23 THR A 19 -8.177 3.981 -13.706 1.00 0.00 H new ATOM 308 N SER A 20 -7.544 4.162 -8.664 1.00 0.00 N ATOM 309 CA SER A 20 -7.740 3.470 -7.360 1.00 0.00 C ATOM 310 C SER A 20 -9.130 2.833 -7.323 1.00 0.00 C ATOM 311 O SER A 20 -9.348 1.834 -6.666 1.00 0.00 O ATOM 312 CB SER A 20 -7.617 4.485 -6.221 1.00 0.00 C ATOM 313 OG SER A 20 -8.397 4.046 -5.117 1.00 0.00 O ATOM 0 H SER A 20 -7.257 5.139 -8.598 1.00 0.00 H new ATOM 0 HA SER A 20 -6.982 2.696 -7.243 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.574 4.592 -5.925 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.956 5.466 -6.554 1.00 0.00 H new ATOM 0 HG SER A 20 -8.558 4.799 -4.510 1.00 0.00 H new ATOM 319 N ALA A 21 -10.074 3.401 -8.023 1.00 0.00 N ATOM 320 CA ALA A 21 -11.449 2.825 -8.023 1.00 0.00 C ATOM 321 C ALA A 21 -11.384 1.350 -8.414 1.00 0.00 C ATOM 322 O ALA A 21 -11.946 0.497 -7.757 1.00 0.00 O ATOM 323 CB ALA A 21 -12.320 3.583 -9.025 1.00 0.00 C ATOM 0 H ALA A 21 -9.953 4.238 -8.594 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.881 2.916 -7.026 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.325 3.162 -9.025 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.367 4.635 -8.743 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.889 3.494 -10.022 1.00 0.00 H new ATOM 329 N GLY A 22 -10.698 1.041 -9.478 1.00 0.00 N ATOM 330 CA GLY A 22 -10.594 -0.380 -9.910 1.00 0.00 C ATOM 331 C GLY A 22 -9.850 -1.182 -8.842 1.00 0.00 C ATOM 332 O GLY A 22 -10.133 -2.341 -8.612 1.00 0.00 O ATOM 0 H GLY A 22 -10.205 1.711 -10.068 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.589 -0.798 -10.067 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.067 -0.445 -10.862 1.00 0.00 H new ATOM 336 N VAL A 23 -8.899 -0.575 -8.186 1.00 0.00 N ATOM 337 CA VAL A 23 -8.138 -1.303 -7.133 1.00 0.00 C ATOM 338 C VAL A 23 -9.075 -1.653 -5.978 1.00 0.00 C ATOM 339 O VAL A 23 -9.285 -2.807 -5.667 1.00 0.00 O ATOM 340 CB VAL A 23 -7.004 -0.415 -6.615 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.173 -1.193 -5.594 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.112 0.003 -7.785 1.00 0.00 C ATOM 0 H VAL A 23 -8.617 0.394 -8.334 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.721 -2.217 -7.555 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.424 0.472 -6.141 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.365 -0.561 -5.225 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.808 -1.493 -4.761 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.752 -2.080 -6.068 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.304 0.636 -7.418 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.692 -0.885 -8.258 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.704 0.557 -8.514 1.00 0.00 H new ATOM 352 N ILE A 24 -9.643 -0.666 -5.339 1.00 0.00 N ATOM 353 CA ILE A 24 -10.568 -0.951 -4.207 1.00 0.00 C ATOM 354 C ILE A 24 -11.657 -1.916 -4.680 1.00 0.00 C ATOM 355 O ILE A 24 -12.007 -2.855 -3.994 1.00 0.00 O ATOM 356 CB ILE A 24 -11.198 0.358 -3.720 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.079 1.363 -3.412 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.019 0.099 -2.451 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.660 2.607 -2.731 1.00 0.00 C ATOM 0 H ILE A 24 -9.506 0.322 -5.552 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.018 -1.406 -3.383 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.855 0.759 -4.492 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.332 0.901 -2.766 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.571 1.647 -4.334 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.465 1.033 -2.109 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -12.808 -0.621 -2.669 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.369 -0.299 -1.672 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.858 3.313 -2.517 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.390 3.076 -3.391 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.147 2.318 -1.800 1.00 0.00 H new ATOM 371 N TYR A 25 -12.191 -1.700 -5.852 1.00 0.00 N ATOM 372 CA TYR A 25 -13.249 -2.617 -6.363 1.00 0.00 C ATOM 373 C TYR A 25 -12.674 -4.030 -6.464 1.00 0.00 C ATOM 374 O TYR A 25 -13.316 -5.001 -6.119 1.00 0.00 O ATOM 375 CB TYR A 25 -13.708 -2.150 -7.746 1.00 0.00 C ATOM 376 CG TYR A 25 -14.868 -3.002 -8.206 1.00 0.00 C ATOM 377 CD1 TYR A 25 -14.627 -4.235 -8.840 1.00 0.00 C ATOM 378 CD2 TYR A 25 -16.189 -2.561 -8.000 1.00 0.00 C ATOM 379 CE1 TYR A 25 -15.708 -5.029 -9.268 1.00 0.00 C ATOM 380 CE2 TYR A 25 -17.270 -3.356 -8.428 1.00 0.00 C ATOM 381 CZ TYR A 25 -17.030 -4.589 -9.062 1.00 0.00 C ATOM 382 OH TYR A 25 -18.090 -5.367 -9.482 1.00 0.00 O ATOM 0 H TYR A 25 -11.942 -0.932 -6.475 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.101 -2.613 -5.683 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.005 -1.102 -7.708 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.885 -2.222 -8.457 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -13.613 -4.572 -8.998 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -16.373 -1.614 -7.514 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -15.524 -5.976 -9.754 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -18.284 -3.019 -8.269 1.00 0.00 H new ATOM 0 HH TYR A 25 -18.933 -4.918 -9.262 1.00 0.00 H new ATOM 392 N VAL A 26 -11.461 -4.146 -6.928 1.00 0.00 N ATOM 393 CA VAL A 26 -10.827 -5.489 -7.048 1.00 0.00 C ATOM 394 C VAL A 26 -10.417 -5.972 -5.656 1.00 0.00 C ATOM 395 O VAL A 26 -10.315 -7.157 -5.406 1.00 0.00 O ATOM 396 CB VAL A 26 -9.594 -5.384 -7.956 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.764 -6.668 -7.867 1.00 0.00 C ATOM 398 CG2 VAL A 26 -10.048 -5.176 -9.404 1.00 0.00 C ATOM 0 H VAL A 26 -10.879 -3.365 -7.231 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.530 -6.200 -7.482 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.984 -4.541 -7.633 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.892 -6.583 -8.515 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.438 -6.820 -6.838 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.371 -7.516 -8.185 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.175 -5.101 -10.052 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.661 -6.021 -9.718 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.632 -4.258 -9.474 1.00 0.00 H new ATOM 408 N ALA A 27 -10.191 -5.068 -4.742 1.00 0.00 N ATOM 409 CA ALA A 27 -9.801 -5.492 -3.371 1.00 0.00 C ATOM 410 C ALA A 27 -10.850 -6.471 -2.852 1.00 0.00 C ATOM 411 O ALA A 27 -10.581 -7.302 -2.011 1.00 0.00 O ATOM 412 CB ALA A 27 -9.730 -4.272 -2.450 1.00 0.00 C ATOM 0 H ALA A 27 -10.259 -4.060 -4.886 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.822 -5.970 -3.393 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.444 -4.589 -1.447 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.990 -3.569 -2.833 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.705 -3.787 -2.413 1.00 0.00 H new ATOM 418 N LYS A 28 -12.048 -6.385 -3.360 1.00 0.00 N ATOM 419 CA LYS A 28 -13.116 -7.317 -2.912 1.00 0.00 C ATOM 420 C LYS A 28 -12.822 -8.705 -3.503 1.00 0.00 C ATOM 421 O LYS A 28 -13.112 -9.722 -2.904 1.00 0.00 O ATOM 422 CB LYS A 28 -14.490 -6.789 -3.405 1.00 0.00 C ATOM 423 CG LYS A 28 -15.492 -6.693 -2.241 1.00 0.00 C ATOM 424 CD LYS A 28 -15.197 -5.445 -1.402 1.00 0.00 C ATOM 425 CE LYS A 28 -16.275 -5.285 -0.328 1.00 0.00 C ATOM 426 NZ LYS A 28 -15.875 -4.208 0.620 1.00 0.00 N ATOM 0 H LYS A 28 -12.332 -5.707 -4.067 1.00 0.00 H new ATOM 0 HA LYS A 28 -13.143 -7.386 -1.825 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.364 -5.808 -3.863 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.884 -7.452 -4.175 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.510 -6.649 -2.628 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.426 -7.585 -1.618 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.215 -5.530 -0.937 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -15.171 -4.562 -2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -17.231 -5.040 -0.791 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -16.411 -6.224 0.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -16.607 -4.099 1.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.972 -4.460 1.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -15.766 -3.313 0.102 1.00 0.00 H new ATOM 440 N LYS A 29 -12.247 -8.744 -4.675 1.00 0.00 N ATOM 441 CA LYS A 29 -11.929 -10.053 -5.312 1.00 0.00 C ATOM 442 C LYS A 29 -10.877 -10.788 -4.477 1.00 0.00 C ATOM 443 O LYS A 29 -10.586 -11.945 -4.706 1.00 0.00 O ATOM 444 CB LYS A 29 -11.382 -9.815 -6.728 1.00 0.00 C ATOM 445 CG LYS A 29 -12.480 -9.208 -7.644 1.00 0.00 C ATOM 446 CD LYS A 29 -13.062 -10.277 -8.582 1.00 0.00 C ATOM 447 CE LYS A 29 -13.819 -11.329 -7.769 1.00 0.00 C ATOM 448 NZ LYS A 29 -14.670 -12.143 -8.681 1.00 0.00 N ATOM 0 H LYS A 29 -11.983 -7.923 -5.220 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.835 -10.657 -5.368 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.525 -9.143 -6.684 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.028 -10.756 -7.150 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.276 -8.783 -7.032 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.059 -8.392 -8.232 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.732 -9.812 -9.305 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.261 -10.751 -9.149 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.115 -11.972 -7.241 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.437 -10.845 -7.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.185 -12.858 -8.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -15.351 -11.524 -9.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.069 -12.616 -9.386 1.00 0.00 H new ATOM 462 N GLN A 30 -10.303 -10.123 -3.511 1.00 0.00 N ATOM 463 CA GLN A 30 -9.265 -10.774 -2.655 1.00 0.00 C ATOM 464 C GLN A 30 -9.308 -10.147 -1.261 1.00 0.00 C ATOM 465 O GLN A 30 -9.627 -10.798 -0.285 1.00 0.00 O ATOM 466 CB GLN A 30 -7.881 -10.551 -3.272 1.00 0.00 C ATOM 467 CG GLN A 30 -7.783 -11.311 -4.598 1.00 0.00 C ATOM 468 CD GLN A 30 -6.334 -11.299 -5.086 1.00 0.00 C ATOM 469 OE1 GLN A 30 -5.599 -12.242 -4.869 1.00 0.00 O ATOM 470 NE2 GLN A 30 -5.887 -10.262 -5.741 1.00 0.00 N ATOM 0 H GLN A 30 -10.508 -9.152 -3.275 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.460 -11.844 -2.586 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.712 -9.487 -3.437 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.106 -10.894 -2.586 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.126 -12.337 -4.467 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.433 -10.850 -5.342 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.503 -9.470 -5.924 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.922 -10.244 -6.070 1.00 0.00 H new ATOM 479 N GLY A 31 -8.999 -8.883 -1.163 1.00 0.00 N ATOM 480 CA GLY A 31 -9.031 -8.196 0.162 1.00 0.00 C ATOM 481 C GLY A 31 -7.653 -8.266 0.819 1.00 0.00 C ATOM 482 O GLY A 31 -7.491 -8.831 1.882 1.00 0.00 O ATOM 0 H GLY A 31 -8.724 -8.292 -1.948 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.330 -7.156 0.035 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -9.775 -8.665 0.806 1.00 0.00 H new ATOM 486 N TRP A 32 -6.658 -7.689 0.203 1.00 0.00 N ATOM 487 CA TRP A 32 -5.300 -7.723 0.811 1.00 0.00 C ATOM 488 C TRP A 32 -5.376 -7.163 2.232 1.00 0.00 C ATOM 489 O TRP A 32 -6.177 -6.296 2.525 1.00 0.00 O ATOM 490 CB TRP A 32 -4.331 -6.874 -0.016 1.00 0.00 C ATOM 491 CG TRP A 32 -4.491 -7.183 -1.470 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.344 -8.408 -2.026 1.00 0.00 C ATOM 493 CD2 TRP A 32 -4.789 -6.269 -2.563 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.555 -8.310 -3.391 1.00 0.00 N ATOM 495 CE2 TRP A 32 -4.828 -7.011 -3.774 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.033 -4.877 -2.623 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.099 -6.394 -5.003 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.304 -4.251 -3.858 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.337 -5.009 -5.045 1.00 0.00 C ATOM 0 H TRP A 32 -6.726 -7.199 -0.689 1.00 0.00 H new ATOM 0 HA TRP A 32 -4.941 -8.752 0.832 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -4.520 -5.815 0.162 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.305 -7.072 0.295 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.101 -9.315 -1.492 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.514 -9.100 -4.035 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.012 -4.289 -1.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.125 -6.978 -5.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -5.487 -3.187 -3.894 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.545 -4.526 -5.988 1.00 0.00 H new ATOM 510 N GLN A 33 -4.550 -7.646 3.118 1.00 0.00 N ATOM 511 CA GLN A 33 -4.576 -7.136 4.520 1.00 0.00 C ATOM 512 C GLN A 33 -4.582 -5.604 4.499 1.00 0.00 C ATOM 513 O GLN A 33 -3.552 -4.975 4.357 1.00 0.00 O ATOM 514 CB GLN A 33 -3.333 -7.653 5.261 1.00 0.00 C ATOM 515 CG GLN A 33 -3.150 -6.925 6.602 1.00 0.00 C ATOM 516 CD GLN A 33 -4.417 -7.050 7.441 1.00 0.00 C ATOM 517 OE1 GLN A 33 -5.443 -6.488 7.114 1.00 0.00 O ATOM 518 NE2 GLN A 33 -4.379 -7.761 8.527 1.00 0.00 N ATOM 0 H GLN A 33 -3.858 -8.372 2.933 1.00 0.00 H new ATOM 0 HA GLN A 33 -5.472 -7.486 5.033 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.428 -8.725 5.435 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.449 -7.508 4.641 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -2.303 -7.348 7.142 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.923 -5.874 6.426 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.516 -8.232 8.799 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -5.212 -7.849 9.108 1.00 0.00 H new ATOM 527 N ASN A 34 -5.738 -5.002 4.638 1.00 0.00 N ATOM 528 CA ASN A 34 -5.830 -3.507 4.626 1.00 0.00 C ATOM 529 C ASN A 34 -6.138 -2.998 6.038 1.00 0.00 C ATOM 530 O ASN A 34 -7.172 -3.297 6.603 1.00 0.00 O ATOM 531 CB ASN A 34 -6.955 -3.079 3.678 1.00 0.00 C ATOM 532 CG ASN A 34 -8.172 -3.981 3.891 1.00 0.00 C ATOM 533 OD1 ASN A 34 -8.286 -4.638 4.907 1.00 0.00 O ATOM 534 ND2 ASN A 34 -9.095 -4.041 2.969 1.00 0.00 N ATOM 0 H ASN A 34 -6.628 -5.485 4.760 1.00 0.00 H new ATOM 0 HA ASN A 34 -4.882 -3.088 4.289 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.224 -2.039 3.861 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.618 -3.144 2.644 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.911 -4.639 3.102 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.000 -3.490 2.116 1.00 0.00 H new ATOM 541 N ARG A 35 -5.253 -2.227 6.609 1.00 0.00 N ATOM 542 CA ARG A 35 -5.497 -1.692 7.984 1.00 0.00 C ATOM 543 C ARG A 35 -6.292 -0.386 7.892 1.00 0.00 C ATOM 544 O ARG A 35 -5.863 0.573 7.283 1.00 0.00 O ATOM 545 CB ARG A 35 -4.155 -1.426 8.673 1.00 0.00 C ATOM 546 CG ARG A 35 -4.395 -0.883 10.092 1.00 0.00 C ATOM 547 CD ARG A 35 -3.053 -0.733 10.848 1.00 0.00 C ATOM 548 NE ARG A 35 -3.182 -1.280 12.239 1.00 0.00 N ATOM 549 CZ ARG A 35 -4.203 -0.976 12.998 1.00 0.00 C ATOM 550 NH1 ARG A 35 -5.095 -0.114 12.598 1.00 0.00 N ATOM 551 NH2 ARG A 35 -4.315 -1.521 14.180 1.00 0.00 N ATOM 0 H ARG A 35 -4.370 -1.943 6.184 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.065 -2.421 8.562 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.571 -2.345 8.720 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.574 -0.709 8.093 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.899 0.082 10.038 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.054 -1.557 10.639 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.264 -1.261 10.313 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.764 0.317 10.887 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.459 -1.902 12.600 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.001 0.331 11.685 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.887 0.116 13.198 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.608 -2.180 14.507 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.109 -1.288 14.776 1.00 0.00 H new ATOM 723 N GLU A 47 -5.898 1.264 4.186 1.00 0.00 N ATOM 724 CA GLU A 47 -4.465 1.124 3.796 1.00 0.00 C ATOM 725 C GLU A 47 -4.267 -0.263 3.183 1.00 0.00 C ATOM 726 O GLU A 47 -5.178 -1.065 3.157 1.00 0.00 O ATOM 727 CB GLU A 47 -3.578 1.266 5.038 1.00 0.00 C ATOM 728 CG GLU A 47 -3.458 2.744 5.417 1.00 0.00 C ATOM 729 CD GLU A 47 -2.587 3.466 4.387 1.00 0.00 C ATOM 730 OE1 GLU A 47 -1.375 3.379 4.500 1.00 0.00 O ATOM 731 OE2 GLU A 47 -3.146 4.094 3.504 1.00 0.00 O ATOM 0 HA GLU A 47 -4.194 1.897 3.076 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.003 0.701 5.867 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.590 0.849 4.841 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.447 3.201 5.458 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.021 2.841 6.411 1.00 0.00 H new ATOM 738 N TYR A 48 -3.091 -0.553 2.686 1.00 0.00 N ATOM 739 CA TYR A 48 -2.837 -1.897 2.071 1.00 0.00 C ATOM 740 C TYR A 48 -1.478 -2.431 2.529 1.00 0.00 C ATOM 741 O TYR A 48 -0.460 -1.794 2.345 1.00 0.00 O ATOM 742 CB TYR A 48 -2.844 -1.763 0.548 1.00 0.00 C ATOM 743 CG TYR A 48 -4.257 -1.516 0.076 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.225 -2.530 0.196 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.609 -0.271 -0.482 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.544 -2.301 -0.240 1.00 0.00 C ATOM 747 CE2 TYR A 48 -5.927 -0.041 -0.917 1.00 0.00 C ATOM 748 CZ TYR A 48 -6.895 -1.057 -0.797 1.00 0.00 C ATOM 749 OH TYR A 48 -8.188 -0.831 -1.224 1.00 0.00 O ATOM 0 H TYR A 48 -2.293 0.082 2.678 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.617 -2.591 2.384 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.197 -0.942 0.241 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.448 -2.669 0.090 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -4.956 -3.485 0.623 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.866 0.507 -0.576 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.286 -3.080 -0.147 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.196 0.914 -1.343 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.515 0.012 -0.846 1.00 0.00 H new ATOM 759 N ASN A 49 -1.446 -3.601 3.113 1.00 0.00 N ATOM 760 CA ASN A 49 -0.143 -4.167 3.561 1.00 0.00 C ATOM 761 C ASN A 49 0.631 -4.644 2.327 1.00 0.00 C ATOM 762 O ASN A 49 0.213 -5.546 1.629 1.00 0.00 O ATOM 763 CB ASN A 49 -0.414 -5.340 4.504 1.00 0.00 C ATOM 764 CG ASN A 49 0.817 -5.624 5.367 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.928 -5.308 4.990 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.660 -6.212 6.522 1.00 0.00 N ATOM 0 H ASN A 49 -2.262 -4.185 3.297 1.00 0.00 H new ATOM 0 HA ASN A 49 0.446 -3.416 4.087 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.269 -5.113 5.141 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -0.674 -6.227 3.926 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.471 -6.407 7.109 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -0.273 -6.477 6.837 1.00 0.00 H new ATOM 773 N ALA A 50 1.741 -4.023 2.042 1.00 0.00 N ATOM 774 CA ALA A 50 2.534 -4.409 0.839 1.00 0.00 C ATOM 775 C ALA A 50 2.859 -5.907 0.843 1.00 0.00 C ATOM 776 O ALA A 50 3.089 -6.497 -0.191 1.00 0.00 O ATOM 777 CB ALA A 50 3.840 -3.611 0.819 1.00 0.00 C ATOM 0 H ALA A 50 2.136 -3.261 2.593 1.00 0.00 H new ATOM 0 HA ALA A 50 1.939 -4.189 -0.048 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.423 -3.890 -0.059 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.615 -2.545 0.781 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.413 -3.829 1.720 1.00 0.00 H new ATOM 783 N ASN A 51 2.898 -6.530 1.987 1.00 0.00 N ATOM 784 CA ASN A 51 3.232 -7.985 2.019 1.00 0.00 C ATOM 785 C ASN A 51 2.076 -8.815 1.445 1.00 0.00 C ATOM 786 O ASN A 51 2.261 -9.941 1.024 1.00 0.00 O ATOM 787 CB ASN A 51 3.515 -8.416 3.463 1.00 0.00 C ATOM 788 CG ASN A 51 2.216 -8.418 4.273 1.00 0.00 C ATOM 789 OD1 ASN A 51 2.144 -9.022 5.325 1.00 0.00 O ATOM 790 ND2 ASN A 51 1.180 -7.766 3.824 1.00 0.00 N ATOM 0 H ASN A 51 2.715 -6.102 2.895 1.00 0.00 H new ATOM 0 HA ASN A 51 4.118 -8.156 1.408 1.00 0.00 H new ATOM 0 HB2 ASN A 51 3.961 -9.410 3.474 1.00 0.00 H new ATOM 0 HB3 ASN A 51 4.236 -7.738 3.919 1.00 0.00 H new ATOM 0 HD21 ASN A 51 0.310 -7.763 4.356 1.00 0.00 H new ATOM 0 HD22 ASN A 51 1.240 -7.259 2.941 1.00 0.00 H new ATOM 797 N SER A 52 0.882 -8.281 1.433 1.00 0.00 N ATOM 798 CA SER A 52 -0.284 -9.052 0.897 1.00 0.00 C ATOM 799 C SER A 52 -0.509 -8.727 -0.585 1.00 0.00 C ATOM 800 O SER A 52 -1.318 -9.350 -1.244 1.00 0.00 O ATOM 801 CB SER A 52 -1.536 -8.681 1.692 1.00 0.00 C ATOM 802 OG SER A 52 -1.455 -9.256 2.989 1.00 0.00 O ATOM 0 H SER A 52 0.662 -7.344 1.771 1.00 0.00 H new ATOM 0 HA SER A 52 -0.079 -10.118 0.994 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.626 -7.597 1.767 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.427 -9.040 1.177 1.00 0.00 H new ATOM 0 HG SER A 52 -2.288 -9.733 3.188 1.00 0.00 H new ATOM 808 N LEU A 53 0.183 -7.756 -1.117 1.00 0.00 N ATOM 809 CA LEU A 53 -0.019 -7.404 -2.554 1.00 0.00 C ATOM 810 C LEU A 53 0.520 -8.541 -3.450 1.00 0.00 C ATOM 811 O LEU A 53 1.467 -9.201 -3.071 1.00 0.00 O ATOM 812 CB LEU A 53 0.747 -6.113 -2.875 1.00 0.00 C ATOM 813 CG LEU A 53 0.076 -4.895 -2.216 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.910 -3.648 -2.529 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.359 -4.700 -2.757 1.00 0.00 C ATOM 0 H LEU A 53 0.876 -7.193 -0.623 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.083 -7.262 -2.741 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.776 -6.200 -2.525 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.789 -5.970 -3.955 1.00 0.00 H new ATOM 0 HG LEU A 53 0.019 -5.058 -1.140 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.447 -2.775 -2.068 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.918 -3.775 -2.133 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.960 -3.505 -3.608 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.814 -3.833 -2.277 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.323 -4.541 -3.835 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -1.953 -5.588 -2.541 1.00 0.00 H new ATOM 827 N PRO A 54 -0.069 -8.741 -4.623 1.00 0.00 N ATOM 828 CA PRO A 54 0.403 -9.793 -5.546 1.00 0.00 C ATOM 829 C PRO A 54 1.848 -9.488 -5.968 1.00 0.00 C ATOM 830 O PRO A 54 2.203 -8.353 -6.191 1.00 0.00 O ATOM 831 CB PRO A 54 -0.559 -9.728 -6.757 1.00 0.00 C ATOM 832 CG PRO A 54 -1.472 -8.485 -6.555 1.00 0.00 C ATOM 833 CD PRO A 54 -1.227 -7.962 -5.122 1.00 0.00 C ATOM 0 HA PRO A 54 0.403 -10.786 -5.096 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.001 -9.646 -7.689 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -1.156 -10.637 -6.823 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -1.240 -7.714 -7.290 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.520 -8.752 -6.693 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -1.013 -6.893 -5.123 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -2.104 -8.111 -4.492 1.00 0.00 H new ATOM 841 N VAL A 55 2.673 -10.491 -6.073 1.00 0.00 N ATOM 842 CA VAL A 55 4.096 -10.268 -6.471 1.00 0.00 C ATOM 843 C VAL A 55 4.195 -9.245 -7.614 1.00 0.00 C ATOM 844 O VAL A 55 5.069 -8.401 -7.624 1.00 0.00 O ATOM 845 CB VAL A 55 4.686 -11.590 -6.953 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.197 -11.441 -7.138 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.403 -12.681 -5.918 1.00 0.00 C ATOM 0 H VAL A 55 2.423 -11.465 -5.899 1.00 0.00 H new ATOM 0 HA VAL A 55 4.642 -9.887 -5.608 1.00 0.00 H new ATOM 0 HB VAL A 55 4.231 -11.864 -7.905 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.616 -12.386 -7.482 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.398 -10.665 -7.876 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.655 -11.166 -6.188 1.00 0.00 H new ATOM 0 HG21 VAL A 55 4.824 -13.626 -6.261 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.857 -12.406 -4.966 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.326 -12.789 -5.789 1.00 0.00 H new ATOM 857 N GLU A 56 3.324 -9.323 -8.584 1.00 0.00 N ATOM 858 CA GLU A 56 3.395 -8.363 -9.729 1.00 0.00 C ATOM 859 C GLU A 56 3.347 -6.929 -9.211 1.00 0.00 C ATOM 860 O GLU A 56 4.143 -6.093 -9.592 1.00 0.00 O ATOM 861 CB GLU A 56 2.212 -8.591 -10.668 1.00 0.00 C ATOM 862 CG GLU A 56 2.319 -9.984 -11.295 1.00 0.00 C ATOM 863 CD GLU A 56 3.409 -9.980 -12.368 1.00 0.00 C ATOM 864 OE1 GLU A 56 3.415 -9.066 -13.176 1.00 0.00 O ATOM 865 OE2 GLU A 56 4.220 -10.891 -12.363 1.00 0.00 O ATOM 0 H GLU A 56 2.568 -10.006 -8.635 1.00 0.00 H new ATOM 0 HA GLU A 56 4.329 -8.526 -10.266 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.275 -8.499 -10.119 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.201 -7.829 -11.448 1.00 0.00 H new ATOM 0 HG2 GLU A 56 2.552 -10.722 -10.528 1.00 0.00 H new ATOM 0 HG3 GLU A 56 1.363 -10.271 -11.734 1.00 0.00 H new ATOM 872 N ALA A 57 2.425 -6.635 -8.343 1.00 0.00 N ATOM 873 CA ALA A 57 2.335 -5.251 -7.803 1.00 0.00 C ATOM 874 C ALA A 57 3.405 -5.085 -6.731 1.00 0.00 C ATOM 875 O ALA A 57 4.092 -4.089 -6.665 1.00 0.00 O ATOM 876 CB ALA A 57 0.950 -5.030 -7.191 1.00 0.00 C ATOM 0 H ALA A 57 1.731 -7.290 -7.984 1.00 0.00 H new ATOM 0 HA ALA A 57 2.488 -4.523 -8.600 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.884 -4.016 -6.796 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.187 -5.171 -7.957 1.00 0.00 H new ATOM 0 HB3 ALA A 57 0.790 -5.745 -6.384 1.00 0.00 H new ATOM 882 N LYS A 58 3.547 -6.074 -5.899 1.00 0.00 N ATOM 883 CA LYS A 58 4.566 -6.033 -4.818 1.00 0.00 C ATOM 884 C LYS A 58 5.903 -5.545 -5.395 1.00 0.00 C ATOM 885 O LYS A 58 6.460 -4.558 -4.954 1.00 0.00 O ATOM 886 CB LYS A 58 4.709 -7.464 -4.253 1.00 0.00 C ATOM 887 CG LYS A 58 4.827 -7.438 -2.729 1.00 0.00 C ATOM 888 CD LYS A 58 6.122 -6.741 -2.323 1.00 0.00 C ATOM 889 CE LYS A 58 6.158 -6.625 -0.805 1.00 0.00 C ATOM 890 NZ LYS A 58 7.477 -6.080 -0.375 1.00 0.00 N ATOM 0 H LYS A 58 2.988 -6.927 -5.923 1.00 0.00 H new ATOM 0 HA LYS A 58 4.267 -5.348 -4.024 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.846 -8.063 -4.545 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.589 -7.943 -4.682 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.972 -6.917 -2.298 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.812 -8.455 -2.336 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.983 -7.306 -2.679 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.178 -5.753 -2.779 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.355 -5.973 -0.461 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.992 -7.602 -0.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.499 -6.002 0.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.236 -6.718 -0.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.618 -5.140 -0.796 1.00 0.00 H new ATOM 904 N ALA A 59 6.415 -6.234 -6.376 1.00 0.00 N ATOM 905 CA ALA A 59 7.711 -5.825 -6.986 1.00 0.00 C ATOM 906 C ALA A 59 7.618 -4.372 -7.460 1.00 0.00 C ATOM 907 O ALA A 59 8.440 -3.542 -7.122 1.00 0.00 O ATOM 908 CB ALA A 59 8.014 -6.731 -8.181 1.00 0.00 C ATOM 0 H ALA A 59 5.990 -7.067 -6.783 1.00 0.00 H new ATOM 0 HA ALA A 59 8.507 -5.914 -6.246 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.962 -6.435 -8.631 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.079 -7.766 -7.846 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.217 -6.638 -8.919 1.00 0.00 H new ATOM 914 N ALA A 60 6.625 -4.061 -8.246 1.00 0.00 N ATOM 915 CA ALA A 60 6.484 -2.665 -8.745 1.00 0.00 C ATOM 916 C ALA A 60 6.181 -1.726 -7.577 1.00 0.00 C ATOM 917 O ALA A 60 6.339 -0.526 -7.680 1.00 0.00 O ATOM 918 CB ALA A 60 5.341 -2.603 -9.760 1.00 0.00 C ATOM 0 H ALA A 60 5.907 -4.712 -8.564 1.00 0.00 H new ATOM 0 HA ALA A 60 7.414 -2.356 -9.221 1.00 0.00 H new ATOM 0 HB1 ALA A 60 5.235 -1.582 -10.127 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.560 -3.268 -10.595 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.412 -2.914 -9.282 1.00 0.00 H new ATOM 924 N LEU A 61 5.745 -2.256 -6.467 1.00 0.00 N ATOM 925 CA LEU A 61 5.436 -1.382 -5.302 1.00 0.00 C ATOM 926 C LEU A 61 6.730 -0.737 -4.800 1.00 0.00 C ATOM 927 O LEU A 61 6.980 0.432 -5.018 1.00 0.00 O ATOM 928 CB LEU A 61 4.798 -2.220 -4.178 1.00 0.00 C ATOM 929 CG LEU A 61 3.961 -1.335 -3.226 1.00 0.00 C ATOM 930 CD1 LEU A 61 4.746 -0.083 -2.810 1.00 0.00 C ATOM 931 CD2 LEU A 61 2.637 -0.921 -3.896 1.00 0.00 C ATOM 0 H LEU A 61 5.590 -3.253 -6.317 1.00 0.00 H new ATOM 0 HA LEU A 61 4.735 -0.604 -5.604 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.163 -2.992 -4.612 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.579 -2.729 -3.613 1.00 0.00 H new ATOM 0 HG LEU A 61 3.740 -1.921 -2.334 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.136 0.523 -2.140 1.00 0.00 H new ATOM 0 HD12 LEU A 61 5.661 -0.381 -2.298 1.00 0.00 H new ATOM 0 HD13 LEU A 61 5.000 0.499 -3.696 1.00 0.00 H new ATOM 0 HD21 LEU A 61 2.061 -0.299 -3.211 1.00 0.00 H new ATOM 0 HD22 LEU A 61 2.850 -0.359 -4.805 1.00 0.00 H new ATOM 0 HD23 LEU A 61 2.062 -1.812 -4.147 1.00 0.00 H new