USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=10 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= -11.7! C(o=-25!,f=-30!) USER MOD Set 1.2: A 51 ASN : amide:sc= -14! C(o=-25!,f=-31!) USER MOD Set 1.3: A 52 SER OG : rot 38:sc= 0.332 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -137:sc= -2.76! (180deg=-5.36!) USER MOD Single : A 12 ASN : amide:sc= -1.37 X(o=-1.4,f=-1.4) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot -5:sc= 0.233 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+ -141:sc= -1.36 (180deg=-4.01!) USER MOD Single : A 29 LYS NZ :NH3+ -130:sc= -0.332! (180deg=-1.5!) USER MOD Single : A 30 GLN : amide:sc= -2.34 K(o=-2.3,f=-0.25) USER MOD Single : A 33 GLN : amide:sc= -0.124 X(o=-0.12,f=0) USER MOD Single : A 34 ASN : amide:sc= -1.11 K(o=-1.1,f=-0.08) USER MOD Single : A 48 TYR OH : rot 150:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -152:sc= -0.353 (180deg=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.923 -0.584 4.641 1.00 0.00 N ATOM 55 CA TRP A 4 1.536 -0.521 4.100 1.00 0.00 C ATOM 56 C TRP A 4 1.501 0.430 2.903 1.00 0.00 C ATOM 57 O TRP A 4 2.398 1.226 2.706 1.00 0.00 O ATOM 58 CB TRP A 4 0.584 -0.022 5.189 1.00 0.00 C ATOM 59 CG TRP A 4 0.629 -0.965 6.348 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.641 -1.043 7.243 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.354 -1.963 6.752 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.344 -2.022 8.173 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.128 -2.621 7.916 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.607 -2.363 6.228 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.606 -3.637 8.541 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.348 -3.387 6.855 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.849 -4.023 8.009 1.00 0.00 C ATOM 0 HA TRP A 4 1.223 -1.515 3.780 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.870 0.980 5.508 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.431 0.046 4.799 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.536 -0.438 7.233 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.950 -2.271 8.954 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.998 -1.882 5.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.220 -4.121 9.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.303 -3.685 6.448 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.421 -4.806 8.484 1.00 0.00 H new ATOM 78 N VAL A 5 0.473 0.348 2.097 1.00 0.00 N ATOM 79 CA VAL A 5 0.369 1.236 0.899 1.00 0.00 C ATOM 80 C VAL A 5 -1.065 1.754 0.774 1.00 0.00 C ATOM 81 O VAL A 5 -1.992 1.168 1.298 1.00 0.00 O ATOM 82 CB VAL A 5 0.732 0.433 -0.351 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.727 1.353 -1.571 1.00 0.00 C ATOM 84 CG2 VAL A 5 2.125 -0.176 -0.179 1.00 0.00 C ATOM 0 H VAL A 5 -0.305 -0.301 2.218 1.00 0.00 H new ATOM 0 HA VAL A 5 1.051 2.080 1.005 1.00 0.00 H new ATOM 0 HB VAL A 5 0.001 -0.363 -0.494 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.986 0.779 -2.461 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.265 1.787 -1.695 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.457 2.150 -1.429 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.384 -0.748 -1.070 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.855 0.620 -0.034 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.130 -0.834 0.690 1.00 0.00 H new ATOM 94 N SER A 6 -1.253 2.855 0.088 1.00 0.00 N ATOM 95 CA SER A 6 -2.626 3.433 -0.076 1.00 0.00 C ATOM 96 C SER A 6 -3.128 3.154 -1.511 1.00 0.00 C ATOM 97 O SER A 6 -2.323 3.023 -2.412 1.00 0.00 O ATOM 98 CB SER A 6 -2.542 4.945 0.153 1.00 0.00 C ATOM 99 OG SER A 6 -2.524 5.206 1.550 1.00 0.00 O ATOM 0 H SER A 6 -0.509 3.383 -0.369 1.00 0.00 H new ATOM 0 HA SER A 6 -3.316 2.984 0.638 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.643 5.346 -0.316 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.393 5.443 -0.311 1.00 0.00 H new ATOM 0 HG SER A 6 -2.469 6.173 1.702 1.00 0.00 H new ATOM 105 N PRO A 7 -4.437 3.079 -1.702 1.00 0.00 N ATOM 106 CA PRO A 7 -5.003 2.828 -3.045 1.00 0.00 C ATOM 107 C PRO A 7 -4.453 3.846 -4.057 1.00 0.00 C ATOM 108 O PRO A 7 -4.110 3.504 -5.171 1.00 0.00 O ATOM 109 CB PRO A 7 -6.535 2.979 -2.869 1.00 0.00 C ATOM 110 CG PRO A 7 -6.808 3.236 -1.358 1.00 0.00 C ATOM 111 CD PRO A 7 -5.446 3.231 -0.629 1.00 0.00 C ATOM 0 HA PRO A 7 -4.740 1.843 -3.430 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.911 3.805 -3.473 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.050 2.079 -3.204 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.314 4.191 -1.218 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.463 2.466 -0.951 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.293 4.155 -0.072 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.385 2.413 0.088 1.00 0.00 H new ATOM 119 N LYS A 8 -4.376 5.094 -3.681 1.00 0.00 N ATOM 120 CA LYS A 8 -3.859 6.124 -4.628 1.00 0.00 C ATOM 121 C LYS A 8 -2.442 5.748 -5.073 1.00 0.00 C ATOM 122 O LYS A 8 -2.006 6.106 -6.149 1.00 0.00 O ATOM 123 CB LYS A 8 -3.841 7.494 -3.937 1.00 0.00 C ATOM 124 CG LYS A 8 -3.377 7.334 -2.486 1.00 0.00 C ATOM 125 CD LYS A 8 -2.943 8.693 -1.928 1.00 0.00 C ATOM 126 CE LYS A 8 -4.141 9.646 -1.893 1.00 0.00 C ATOM 127 NZ LYS A 8 -4.395 10.176 -3.263 1.00 0.00 N ATOM 0 H LYS A 8 -4.648 5.444 -2.762 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.508 6.171 -5.502 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.174 8.172 -4.470 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.836 7.939 -3.964 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.184 6.922 -1.880 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.548 6.628 -2.435 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.534 8.571 -0.925 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.150 9.114 -2.546 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.024 9.124 -1.524 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.946 10.468 -1.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.594 11.195 -3.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.556 10.018 -3.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.212 9.685 -3.679 1.00 0.00 H new ATOM 141 N GLU A 9 -1.721 5.025 -4.259 1.00 0.00 N ATOM 142 CA GLU A 9 -0.336 4.626 -4.646 1.00 0.00 C ATOM 143 C GLU A 9 -0.400 3.360 -5.501 1.00 0.00 C ATOM 144 O GLU A 9 0.485 3.080 -6.286 1.00 0.00 O ATOM 145 CB GLU A 9 0.487 4.345 -3.386 1.00 0.00 C ATOM 146 CG GLU A 9 0.869 5.668 -2.719 1.00 0.00 C ATOM 147 CD GLU A 9 1.934 6.376 -3.558 1.00 0.00 C ATOM 148 OE1 GLU A 9 2.772 5.689 -4.118 1.00 0.00 O ATOM 149 OE2 GLU A 9 1.894 7.594 -3.625 1.00 0.00 O ATOM 0 H GLU A 9 -2.030 4.694 -3.345 1.00 0.00 H new ATOM 0 HA GLU A 9 0.132 5.431 -5.212 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.087 3.729 -2.694 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.385 3.783 -3.643 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.011 6.303 -2.618 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.247 5.484 -1.713 1.00 0.00 H new ATOM 156 N LEU A 10 -1.445 2.590 -5.354 1.00 0.00 N ATOM 157 CA LEU A 10 -1.576 1.340 -6.153 1.00 0.00 C ATOM 158 C LEU A 10 -2.134 1.676 -7.536 1.00 0.00 C ATOM 159 O LEU A 10 -1.971 0.930 -8.481 1.00 0.00 O ATOM 160 CB LEU A 10 -2.540 0.384 -5.441 1.00 0.00 C ATOM 161 CG LEU A 10 -1.977 -0.023 -4.074 1.00 0.00 C ATOM 162 CD1 LEU A 10 -3.002 -0.912 -3.360 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.654 -0.795 -4.248 1.00 0.00 C ATOM 0 H LEU A 10 -2.216 2.775 -4.712 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.598 0.870 -6.257 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.510 0.864 -5.313 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.701 -0.503 -6.054 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.782 0.872 -3.483 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.612 -1.207 -2.386 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.932 -0.359 -3.226 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.192 -1.802 -3.960 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.266 -1.077 -3.269 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.832 -1.692 -4.841 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.072 -0.162 -4.757 1.00 0.00 H new ATOM 175 N ALA A 11 -2.808 2.786 -7.650 1.00 0.00 N ATOM 176 CA ALA A 11 -3.400 3.193 -8.960 1.00 0.00 C ATOM 177 C ALA A 11 -2.309 3.450 -10.013 1.00 0.00 C ATOM 178 O ALA A 11 -2.489 4.266 -10.895 1.00 0.00 O ATOM 179 CB ALA A 11 -4.219 4.470 -8.764 1.00 0.00 C ATOM 0 H ALA A 11 -2.977 3.438 -6.884 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.034 2.381 -9.316 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.654 4.773 -9.716 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.016 4.284 -8.044 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.571 5.264 -8.392 1.00 0.00 H new ATOM 185 N ASN A 12 -1.181 2.786 -9.942 1.00 0.00 N ATOM 186 CA ASN A 12 -0.109 3.040 -10.959 1.00 0.00 C ATOM 187 C ASN A 12 0.708 1.771 -11.228 1.00 0.00 C ATOM 188 O ASN A 12 1.534 1.744 -12.119 1.00 0.00 O ATOM 189 CB ASN A 12 0.822 4.139 -10.444 1.00 0.00 C ATOM 190 CG ASN A 12 0.006 5.392 -10.124 1.00 0.00 C ATOM 191 OD1 ASN A 12 -0.325 5.641 -8.981 1.00 0.00 O ATOM 192 ND2 ASN A 12 -0.336 6.198 -11.092 1.00 0.00 N ATOM 0 H ASN A 12 -0.956 2.087 -9.234 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.582 3.349 -11.891 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.347 3.797 -9.552 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.581 4.368 -11.193 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.881 7.036 -10.889 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.059 5.990 -12.051 1.00 0.00 H new ATOM 199 N LEU A 13 0.495 0.717 -10.487 1.00 0.00 N ATOM 200 CA LEU A 13 1.278 -0.528 -10.743 1.00 0.00 C ATOM 201 C LEU A 13 0.643 -1.260 -11.944 1.00 0.00 C ATOM 202 O LEU A 13 -0.550 -1.163 -12.131 1.00 0.00 O ATOM 203 CB LEU A 13 1.238 -1.416 -9.492 1.00 0.00 C ATOM 204 CG LEU A 13 1.415 -0.546 -8.240 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.626 -1.438 -7.014 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.634 0.368 -8.404 1.00 0.00 C ATOM 0 H LEU A 13 -0.179 0.663 -9.724 1.00 0.00 H new ATOM 0 HA LEU A 13 2.318 -0.291 -10.968 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.290 -1.952 -9.444 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.027 -2.167 -9.541 1.00 0.00 H new ATOM 0 HG LEU A 13 0.519 0.060 -8.107 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.751 -0.815 -6.128 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.760 -2.086 -6.882 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.518 -2.048 -7.157 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.752 0.982 -7.511 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.528 -0.239 -8.547 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.491 1.013 -9.271 1.00 0.00 H new ATOM 218 N PRO A 14 1.434 -1.961 -12.740 1.00 0.00 N ATOM 219 CA PRO A 14 0.893 -2.674 -13.917 1.00 0.00 C ATOM 220 C PRO A 14 -0.187 -3.686 -13.500 1.00 0.00 C ATOM 221 O PRO A 14 -1.347 -3.541 -13.832 1.00 0.00 O ATOM 222 CB PRO A 14 2.115 -3.386 -14.549 1.00 0.00 C ATOM 223 CG PRO A 14 3.337 -3.127 -13.621 1.00 0.00 C ATOM 224 CD PRO A 14 2.896 -2.107 -12.549 1.00 0.00 C ATOM 0 HA PRO A 14 0.410 -1.996 -14.621 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.928 -4.455 -14.647 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.306 -3.003 -15.551 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.668 -4.055 -13.155 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.179 -2.741 -14.195 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.130 -2.463 -11.546 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.408 -1.153 -12.677 1.00 0.00 H new ATOM 232 N GLY A 15 0.196 -4.714 -12.793 1.00 0.00 N ATOM 233 CA GLY A 15 -0.789 -5.754 -12.365 1.00 0.00 C ATOM 234 C GLY A 15 -2.081 -5.097 -11.873 1.00 0.00 C ATOM 235 O GLY A 15 -3.165 -5.610 -12.071 1.00 0.00 O ATOM 0 H GLY A 15 1.156 -4.881 -12.490 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.008 -6.421 -13.199 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.360 -6.365 -11.571 1.00 0.00 H new ATOM 239 N LEU A 16 -1.975 -3.968 -11.227 1.00 0.00 N ATOM 240 CA LEU A 16 -3.195 -3.271 -10.713 1.00 0.00 C ATOM 241 C LEU A 16 -3.642 -2.212 -11.745 1.00 0.00 C ATOM 242 O LEU A 16 -2.810 -1.683 -12.452 1.00 0.00 O ATOM 243 CB LEU A 16 -2.835 -2.581 -9.392 1.00 0.00 C ATOM 244 CG LEU A 16 -2.045 -3.546 -8.501 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.752 -2.865 -7.166 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.869 -4.816 -8.258 1.00 0.00 C ATOM 0 H LEU A 16 -1.093 -3.494 -11.031 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.004 -3.983 -10.553 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.244 -1.686 -9.588 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.742 -2.259 -8.880 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.109 -3.815 -8.992 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.190 -3.545 -6.526 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.166 -1.962 -7.339 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.690 -2.601 -6.679 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.305 -5.500 -7.624 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.805 -4.554 -7.765 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.084 -5.298 -9.212 1.00 0.00 H new ATOM 258 N PRO A 17 -4.929 -1.912 -11.817 1.00 0.00 N ATOM 259 CA PRO A 17 -5.416 -0.901 -12.776 1.00 0.00 C ATOM 260 C PRO A 17 -4.642 0.414 -12.587 1.00 0.00 C ATOM 261 O PRO A 17 -3.699 0.483 -11.824 1.00 0.00 O ATOM 262 CB PRO A 17 -6.920 -0.732 -12.455 1.00 0.00 C ATOM 263 CG PRO A 17 -7.270 -1.737 -11.319 1.00 0.00 C ATOM 264 CD PRO A 17 -5.985 -2.528 -10.983 1.00 0.00 C ATOM 0 HA PRO A 17 -5.269 -1.197 -13.815 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.133 0.290 -12.142 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.526 -0.927 -13.340 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.635 -1.208 -10.439 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.064 -2.413 -11.637 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.743 -2.456 -9.923 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.102 -3.587 -11.212 1.00 0.00 H new ATOM 272 N LYS A 18 -5.035 1.452 -13.284 1.00 0.00 N ATOM 273 CA LYS A 18 -4.330 2.768 -13.163 1.00 0.00 C ATOM 274 C LYS A 18 -5.183 3.741 -12.346 1.00 0.00 C ATOM 275 O LYS A 18 -4.840 4.897 -12.191 1.00 0.00 O ATOM 276 CB LYS A 18 -4.107 3.343 -14.563 1.00 0.00 C ATOM 277 CG LYS A 18 -3.590 2.239 -15.488 1.00 0.00 C ATOM 278 CD LYS A 18 -2.988 2.864 -16.748 1.00 0.00 C ATOM 279 CE LYS A 18 -4.082 3.587 -17.536 1.00 0.00 C ATOM 280 NZ LYS A 18 -3.595 3.873 -18.915 1.00 0.00 N ATOM 0 H LYS A 18 -5.819 1.445 -13.936 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.373 2.624 -12.662 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.039 3.753 -14.953 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.391 4.163 -14.522 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.839 1.641 -14.972 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.404 1.566 -15.757 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.198 3.564 -16.477 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.531 2.092 -17.366 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.982 2.973 -17.577 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.353 4.516 -17.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.339 4.364 -19.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.748 4.475 -18.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.358 2.980 -19.392 1.00 0.00 H new ATOM 294 N THR A 19 -6.293 3.283 -11.825 1.00 0.00 N ATOM 295 CA THR A 19 -7.184 4.175 -11.014 1.00 0.00 C ATOM 296 C THR A 19 -7.580 3.459 -9.722 1.00 0.00 C ATOM 297 O THR A 19 -7.984 2.314 -9.734 1.00 0.00 O ATOM 298 CB THR A 19 -8.445 4.500 -11.819 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.293 3.361 -11.847 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.055 4.887 -13.247 1.00 0.00 C ATOM 0 H THR A 19 -6.624 2.324 -11.926 1.00 0.00 H new ATOM 0 HA THR A 19 -6.655 5.097 -10.773 1.00 0.00 H new ATOM 0 HB THR A 19 -8.971 5.332 -11.352 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.842 2.607 -11.413 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.953 5.118 -13.820 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.405 5.762 -13.222 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.528 4.057 -13.718 1.00 0.00 H new ATOM 308 N SER A 20 -7.471 4.129 -8.606 1.00 0.00 N ATOM 309 CA SER A 20 -7.844 3.488 -7.315 1.00 0.00 C ATOM 310 C SER A 20 -9.261 2.924 -7.421 1.00 0.00 C ATOM 311 O SER A 20 -9.595 1.935 -6.798 1.00 0.00 O ATOM 312 CB SER A 20 -7.790 4.528 -6.195 1.00 0.00 C ATOM 313 OG SER A 20 -8.437 5.718 -6.629 1.00 0.00 O ATOM 0 H SER A 20 -7.140 5.091 -8.534 1.00 0.00 H new ATOM 0 HA SER A 20 -7.146 2.681 -7.093 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.277 4.141 -5.300 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.754 4.739 -5.929 1.00 0.00 H new ATOM 0 HG SER A 20 -8.406 6.387 -5.913 1.00 0.00 H new ATOM 319 N ALA A 21 -10.097 3.544 -8.208 1.00 0.00 N ATOM 320 CA ALA A 21 -11.490 3.041 -8.356 1.00 0.00 C ATOM 321 C ALA A 21 -11.454 1.569 -8.768 1.00 0.00 C ATOM 322 O ALA A 21 -12.300 0.785 -8.383 1.00 0.00 O ATOM 323 CB ALA A 21 -12.216 3.855 -9.428 1.00 0.00 C ATOM 0 H ALA A 21 -9.875 4.376 -8.754 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.018 3.142 -7.408 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.236 3.486 -9.536 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.239 4.905 -9.135 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.691 3.755 -10.378 1.00 0.00 H new ATOM 329 N GLY A 22 -10.480 1.187 -9.548 1.00 0.00 N ATOM 330 CA GLY A 22 -10.385 -0.234 -9.987 1.00 0.00 C ATOM 331 C GLY A 22 -9.707 -1.060 -8.893 1.00 0.00 C ATOM 332 O GLY A 22 -10.056 -2.199 -8.656 1.00 0.00 O ATOM 0 H GLY A 22 -9.744 1.799 -9.901 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.380 -0.630 -10.193 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.816 -0.302 -10.914 1.00 0.00 H new ATOM 336 N VAL A 23 -8.739 -0.496 -8.225 1.00 0.00 N ATOM 337 CA VAL A 23 -8.040 -1.250 -7.147 1.00 0.00 C ATOM 338 C VAL A 23 -9.022 -1.543 -6.014 1.00 0.00 C ATOM 339 O VAL A 23 -9.197 -2.675 -5.610 1.00 0.00 O ATOM 340 CB VAL A 23 -6.882 -0.412 -6.606 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.104 -1.228 -5.572 1.00 0.00 C ATOM 342 CG2 VAL A 23 -5.953 -0.024 -7.757 1.00 0.00 C ATOM 0 H VAL A 23 -8.402 0.454 -8.379 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.655 -2.187 -7.551 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.273 0.491 -6.136 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.278 -0.632 -5.185 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.767 -1.504 -4.752 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.712 -2.130 -6.041 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.127 0.574 -7.372 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.560 -0.925 -8.227 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.509 0.557 -8.493 1.00 0.00 H new ATOM 352 N ILE A 24 -9.667 -0.534 -5.500 1.00 0.00 N ATOM 353 CA ILE A 24 -10.639 -0.760 -4.396 1.00 0.00 C ATOM 354 C ILE A 24 -11.711 -1.741 -4.872 1.00 0.00 C ATOM 355 O ILE A 24 -12.092 -2.651 -4.162 1.00 0.00 O ATOM 356 CB ILE A 24 -11.281 0.573 -4.002 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.200 1.480 -3.393 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.390 0.323 -2.974 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.725 2.916 -3.214 1.00 0.00 C ATOM 0 H ILE A 24 -9.563 0.436 -5.796 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.129 -1.176 -3.527 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.714 1.054 -4.879 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.885 1.081 -2.429 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.321 1.488 -4.037 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.847 1.272 -2.694 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.147 -0.330 -3.407 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.966 -0.151 -2.089 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.942 3.538 -2.781 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.016 3.320 -4.183 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.589 2.907 -2.550 1.00 0.00 H new ATOM 371 N TYR A 25 -12.192 -1.571 -6.072 1.00 0.00 N ATOM 372 CA TYR A 25 -13.230 -2.503 -6.596 1.00 0.00 C ATOM 373 C TYR A 25 -12.648 -3.915 -6.648 1.00 0.00 C ATOM 374 O TYR A 25 -13.281 -4.876 -6.258 1.00 0.00 O ATOM 375 CB TYR A 25 -13.646 -2.065 -8.003 1.00 0.00 C ATOM 376 CG TYR A 25 -14.683 -3.020 -8.545 1.00 0.00 C ATOM 377 CD1 TYR A 25 -16.023 -2.915 -8.123 1.00 0.00 C ATOM 378 CD2 TYR A 25 -14.313 -4.014 -9.471 1.00 0.00 C ATOM 379 CE1 TYR A 25 -16.991 -3.803 -8.629 1.00 0.00 C ATOM 380 CE2 TYR A 25 -15.282 -4.903 -9.976 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.621 -4.797 -9.555 1.00 0.00 C ATOM 382 OH TYR A 25 -17.570 -5.667 -10.050 1.00 0.00 O ATOM 0 H TYR A 25 -11.912 -0.828 -6.712 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.103 -2.489 -5.944 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.049 -1.052 -7.975 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.777 -2.045 -8.660 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.307 -2.154 -7.412 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -13.286 -4.095 -9.794 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -18.019 -3.722 -8.307 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.998 -5.666 -10.686 1.00 0.00 H new ATOM 0 HH TYR A 25 -17.147 -6.289 -10.678 1.00 0.00 H new ATOM 392 N VAL A 26 -11.439 -4.043 -7.122 1.00 0.00 N ATOM 393 CA VAL A 26 -10.799 -5.386 -7.199 1.00 0.00 C ATOM 394 C VAL A 26 -10.428 -5.848 -5.788 1.00 0.00 C ATOM 395 O VAL A 26 -10.311 -7.027 -5.523 1.00 0.00 O ATOM 396 CB VAL A 26 -9.537 -5.294 -8.066 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.747 -6.603 -7.977 1.00 0.00 C ATOM 398 CG2 VAL A 26 -9.938 -5.043 -9.521 1.00 0.00 C ATOM 0 H VAL A 26 -10.865 -3.271 -7.461 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.490 -6.103 -7.643 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.915 -4.474 -7.708 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.852 -6.531 -8.595 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.459 -6.785 -6.942 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.367 -7.427 -8.331 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.043 -4.977 -10.139 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.562 -5.864 -9.873 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.495 -4.109 -9.589 1.00 0.00 H new ATOM 408 N ALA A 27 -10.247 -4.930 -4.878 1.00 0.00 N ATOM 409 CA ALA A 27 -9.894 -5.331 -3.490 1.00 0.00 C ATOM 410 C ALA A 27 -10.928 -6.340 -2.994 1.00 0.00 C ATOM 411 O ALA A 27 -10.635 -7.198 -2.189 1.00 0.00 O ATOM 412 CB ALA A 27 -9.895 -4.101 -2.579 1.00 0.00 C ATOM 0 H ALA A 27 -10.328 -3.926 -5.036 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.900 -5.779 -3.475 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.636 -4.400 -1.563 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.164 -3.379 -2.942 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.886 -3.647 -2.582 1.00 0.00 H new ATOM 418 N LYS A 28 -12.135 -6.246 -3.478 1.00 0.00 N ATOM 419 CA LYS A 28 -13.186 -7.207 -3.042 1.00 0.00 C ATOM 420 C LYS A 28 -12.895 -8.575 -3.662 1.00 0.00 C ATOM 421 O LYS A 28 -13.126 -9.604 -3.058 1.00 0.00 O ATOM 422 CB LYS A 28 -14.558 -6.710 -3.505 1.00 0.00 C ATOM 423 CG LYS A 28 -14.794 -5.293 -2.968 1.00 0.00 C ATOM 424 CD LYS A 28 -16.046 -4.678 -3.616 1.00 0.00 C ATOM 425 CE LYS A 28 -17.321 -5.220 -2.955 1.00 0.00 C ATOM 426 NZ LYS A 28 -17.570 -6.615 -3.415 1.00 0.00 N ATOM 0 H LYS A 28 -12.439 -5.547 -4.155 1.00 0.00 H new ATOM 0 HA LYS A 28 -13.186 -7.289 -1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.609 -6.711 -4.594 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.340 -7.381 -3.148 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.914 -5.323 -1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.925 -4.669 -3.175 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -16.015 -3.593 -3.521 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -16.058 -4.905 -4.682 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -17.218 -5.197 -1.870 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -18.171 -4.586 -3.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -18.590 -6.756 -3.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -17.066 -6.781 -4.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -17.228 -7.284 -2.696 1.00 0.00 H new ATOM 440 N LYS A 29 -12.385 -8.592 -4.864 1.00 0.00 N ATOM 441 CA LYS A 29 -12.072 -9.889 -5.525 1.00 0.00 C ATOM 442 C LYS A 29 -10.965 -10.599 -4.736 1.00 0.00 C ATOM 443 O LYS A 29 -10.529 -11.678 -5.089 1.00 0.00 O ATOM 444 CB LYS A 29 -11.607 -9.629 -6.969 1.00 0.00 C ATOM 445 CG LYS A 29 -12.822 -9.541 -7.905 1.00 0.00 C ATOM 446 CD LYS A 29 -13.797 -8.476 -7.393 1.00 0.00 C ATOM 447 CE LYS A 29 -14.883 -8.228 -8.443 1.00 0.00 C ATOM 448 NZ LYS A 29 -14.248 -7.864 -9.741 1.00 0.00 N ATOM 0 H LYS A 29 -12.172 -7.762 -5.417 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.961 -10.519 -5.547 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.035 -8.702 -7.014 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.943 -10.430 -7.296 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.497 -9.293 -8.915 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.322 -10.508 -7.959 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.250 -8.803 -6.457 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.262 -7.550 -7.182 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.497 -9.121 -8.564 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.546 -7.428 -8.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -14.691 -7.000 -10.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.232 -7.697 -9.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.378 -8.640 -10.421 1.00 0.00 H new ATOM 462 N GLN A 30 -10.510 -10.000 -3.667 1.00 0.00 N ATOM 463 CA GLN A 30 -9.436 -10.633 -2.845 1.00 0.00 C ATOM 464 C GLN A 30 -9.576 -10.160 -1.398 1.00 0.00 C ATOM 465 O GLN A 30 -9.935 -10.917 -0.518 1.00 0.00 O ATOM 466 CB GLN A 30 -8.065 -10.223 -3.391 1.00 0.00 C ATOM 467 CG GLN A 30 -7.876 -10.812 -4.791 1.00 0.00 C ATOM 468 CD GLN A 30 -6.406 -10.702 -5.199 1.00 0.00 C ATOM 469 OE1 GLN A 30 -5.726 -11.699 -5.335 1.00 0.00 O ATOM 470 NE2 GLN A 30 -5.884 -9.523 -5.400 1.00 0.00 N ATOM 0 H GLN A 30 -10.837 -9.096 -3.326 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.527 -11.718 -2.888 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.987 -9.136 -3.428 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.277 -10.577 -2.727 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.190 -11.856 -4.803 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.504 -10.282 -5.507 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.456 -8.686 -5.286 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.904 -9.439 -5.671 1.00 0.00 H new ATOM 479 N GLY A 31 -9.310 -8.904 -1.147 1.00 0.00 N ATOM 480 CA GLY A 31 -9.442 -8.365 0.242 1.00 0.00 C ATOM 481 C GLY A 31 -8.084 -8.378 0.945 1.00 0.00 C ATOM 482 O GLY A 31 -7.951 -8.890 2.039 1.00 0.00 O ATOM 0 H GLY A 31 -9.006 -8.226 -1.846 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.833 -7.348 0.210 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.157 -8.964 0.806 1.00 0.00 H new ATOM 486 N TRP A 32 -7.075 -7.813 0.339 1.00 0.00 N ATOM 487 CA TRP A 32 -5.740 -7.797 0.998 1.00 0.00 C ATOM 488 C TRP A 32 -5.889 -7.249 2.418 1.00 0.00 C ATOM 489 O TRP A 32 -6.649 -6.332 2.663 1.00 0.00 O ATOM 490 CB TRP A 32 -4.777 -6.904 0.211 1.00 0.00 C ATOM 491 CG TRP A 32 -4.803 -7.273 -1.236 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.535 -8.505 -1.728 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.060 -6.418 -2.387 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.639 -8.470 -3.108 1.00 0.00 N ATOM 495 CE2 TRP A 32 -4.954 -7.206 -3.565 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.382 -5.049 -2.524 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.159 -6.653 -4.837 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.586 -4.487 -3.802 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.473 -5.289 -4.956 1.00 0.00 C ATOM 0 H TRP A 32 -7.117 -7.365 -0.577 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.342 -8.811 1.029 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -5.057 -5.858 0.333 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.766 -7.011 0.604 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.281 -9.374 -1.140 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.500 -9.279 -3.713 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.473 -4.429 -1.645 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.076 -7.271 -5.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -5.830 -3.439 -3.897 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.628 -4.854 -5.932 1.00 0.00 H new ATOM 510 N GLN A 33 -5.172 -7.800 3.357 1.00 0.00 N ATOM 511 CA GLN A 33 -5.277 -7.307 4.759 1.00 0.00 C ATOM 512 C GLN A 33 -5.115 -5.785 4.777 1.00 0.00 C ATOM 513 O GLN A 33 -4.018 -5.271 4.869 1.00 0.00 O ATOM 514 CB GLN A 33 -4.178 -7.947 5.610 1.00 0.00 C ATOM 515 CG GLN A 33 -4.268 -7.421 7.044 1.00 0.00 C ATOM 516 CD GLN A 33 -3.396 -8.282 7.959 1.00 0.00 C ATOM 517 OE1 GLN A 33 -3.803 -8.636 9.048 1.00 0.00 O ATOM 518 NE2 GLN A 33 -2.205 -8.636 7.561 1.00 0.00 N ATOM 0 H GLN A 33 -4.518 -8.570 3.215 1.00 0.00 H new ATOM 0 HA GLN A 33 -6.252 -7.574 5.166 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.284 -9.032 5.602 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.199 -7.719 5.189 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.940 -6.382 7.083 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.303 -7.441 7.386 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.863 -8.339 6.647 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.615 -9.210 8.164 1.00 0.00 H new ATOM 527 N ASN A 34 -6.201 -5.060 4.689 1.00 0.00 N ATOM 528 CA ASN A 34 -6.118 -3.566 4.702 1.00 0.00 C ATOM 529 C ASN A 34 -6.405 -3.056 6.115 1.00 0.00 C ATOM 530 O ASN A 34 -7.475 -3.258 6.653 1.00 0.00 O ATOM 531 CB ASN A 34 -7.157 -2.990 3.732 1.00 0.00 C ATOM 532 CG ASN A 34 -8.470 -3.765 3.869 1.00 0.00 C ATOM 533 OD1 ASN A 34 -8.669 -4.765 3.210 1.00 0.00 O ATOM 534 ND2 ASN A 34 -9.378 -3.341 4.705 1.00 0.00 N ATOM 0 H ASN A 34 -7.145 -5.438 4.608 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.120 -3.252 4.396 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.322 -1.934 3.945 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.789 -3.055 2.708 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.256 -3.850 4.805 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.209 -2.501 5.258 1.00 0.00 H new ATOM 541 N ARG A 35 -5.458 -2.392 6.722 1.00 0.00 N ATOM 542 CA ARG A 35 -5.679 -1.866 8.101 1.00 0.00 C ATOM 543 C ARG A 35 -6.349 -0.493 8.027 1.00 0.00 C ATOM 544 O ARG A 35 -5.862 0.410 7.377 1.00 0.00 O ATOM 545 CB ARG A 35 -4.335 -1.734 8.822 1.00 0.00 C ATOM 546 CG ARG A 35 -4.550 -1.076 10.189 1.00 0.00 C ATOM 547 CD ARG A 35 -3.268 -1.175 11.015 1.00 0.00 C ATOM 548 NE ARG A 35 -3.035 -2.596 11.400 1.00 0.00 N ATOM 549 CZ ARG A 35 -1.868 -2.967 11.851 1.00 0.00 C ATOM 550 NH1 ARG A 35 -0.904 -2.097 11.963 1.00 0.00 N ATOM 551 NH2 ARG A 35 -1.667 -4.212 12.189 1.00 0.00 N ATOM 0 H ARG A 35 -4.541 -2.191 6.323 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.321 -2.556 8.649 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.880 -2.716 8.947 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.646 -1.137 8.224 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.831 -0.031 10.060 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.371 -1.565 10.714 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.422 -0.799 10.440 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.348 -0.554 11.907 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.788 -3.278 11.311 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.061 -1.125 11.698 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.008 -2.388 12.316 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.421 -4.893 12.100 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.756 -4.504 12.542 1.00 0.00 H new ATOM 723 N GLU A 47 -5.920 1.083 3.930 1.00 0.00 N ATOM 724 CA GLU A 47 -4.480 0.866 3.615 1.00 0.00 C ATOM 725 C GLU A 47 -4.307 -0.548 3.060 1.00 0.00 C ATOM 726 O GLU A 47 -5.220 -1.346 3.088 1.00 0.00 O ATOM 727 CB GLU A 47 -3.658 1.018 4.902 1.00 0.00 C ATOM 728 CG GLU A 47 -3.431 2.503 5.198 1.00 0.00 C ATOM 729 CD GLU A 47 -2.598 2.648 6.473 1.00 0.00 C ATOM 730 OE1 GLU A 47 -1.694 1.851 6.659 1.00 0.00 O ATOM 731 OE2 GLU A 47 -2.879 3.554 7.240 1.00 0.00 O ATOM 0 HA GLU A 47 -4.140 1.595 2.879 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.179 0.547 5.735 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.700 0.508 4.796 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.919 2.977 4.361 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.388 3.012 5.316 1.00 0.00 H new ATOM 738 N TYR A 48 -3.142 -0.863 2.552 1.00 0.00 N ATOM 739 CA TYR A 48 -2.897 -2.232 1.994 1.00 0.00 C ATOM 740 C TYR A 48 -1.532 -2.735 2.469 1.00 0.00 C ATOM 741 O TYR A 48 -0.529 -2.070 2.316 1.00 0.00 O ATOM 742 CB TYR A 48 -2.917 -2.172 0.468 1.00 0.00 C ATOM 743 CG TYR A 48 -4.296 -1.763 0.004 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.393 -2.617 0.226 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.486 -0.529 -0.650 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.679 -2.239 -0.204 1.00 0.00 C ATOM 747 CE2 TYR A 48 -5.771 -0.152 -1.081 1.00 0.00 C ATOM 748 CZ TYR A 48 -6.868 -1.006 -0.858 1.00 0.00 C ATOM 749 OH TYR A 48 -8.128 -0.635 -1.279 1.00 0.00 O ATOM 0 H TYR A 48 -2.345 -0.229 2.499 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.676 -2.912 2.339 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.174 -1.459 0.111 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.653 -3.144 0.051 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.248 -3.563 0.727 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.645 0.127 -0.820 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.520 -2.894 -0.032 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -5.916 0.793 -1.583 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.205 0.342 -1.259 1.00 0.00 H new ATOM 759 N ASN A 49 -1.483 -3.907 3.040 1.00 0.00 N ATOM 760 CA ASN A 49 -0.177 -4.443 3.519 1.00 0.00 C ATOM 761 C ASN A 49 0.646 -4.921 2.317 1.00 0.00 C ATOM 762 O ASN A 49 0.207 -5.739 1.534 1.00 0.00 O ATOM 763 CB ASN A 49 -0.430 -5.608 4.476 1.00 0.00 C ATOM 764 CG ASN A 49 0.900 -6.078 5.069 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.928 -5.993 4.428 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.923 -6.573 6.276 1.00 0.00 N ATOM 0 H ASN A 49 -2.287 -4.515 3.195 1.00 0.00 H new ATOM 0 HA ASN A 49 0.375 -3.662 4.043 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.106 -5.298 5.273 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -0.915 -6.428 3.947 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.804 -6.889 6.681 1.00 0.00 H new ATOM 0 HD22 ASN A 49 0.060 -6.644 6.814 1.00 0.00 H new ATOM 773 N ALA A 50 1.834 -4.399 2.161 1.00 0.00 N ATOM 774 CA ALA A 50 2.693 -4.798 1.006 1.00 0.00 C ATOM 775 C ALA A 50 2.878 -6.317 0.968 1.00 0.00 C ATOM 776 O ALA A 50 2.964 -6.909 -0.089 1.00 0.00 O ATOM 777 CB ALA A 50 4.062 -4.128 1.143 1.00 0.00 C ATOM 0 H ALA A 50 2.249 -3.709 2.787 1.00 0.00 H new ATOM 0 HA ALA A 50 2.208 -4.481 0.083 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.694 -4.416 0.302 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.938 -3.045 1.150 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.531 -4.445 2.074 1.00 0.00 H new ATOM 783 N ASN A 51 2.955 -6.956 2.103 1.00 0.00 N ATOM 784 CA ASN A 51 3.149 -8.434 2.105 1.00 0.00 C ATOM 785 C ASN A 51 1.879 -9.125 1.601 1.00 0.00 C ATOM 786 O ASN A 51 1.895 -10.284 1.238 1.00 0.00 O ATOM 787 CB ASN A 51 3.467 -8.911 3.526 1.00 0.00 C ATOM 788 CG ASN A 51 2.297 -8.588 4.459 1.00 0.00 C ATOM 789 OD1 ASN A 51 1.169 -8.468 4.023 1.00 0.00 O ATOM 790 ND2 ASN A 51 2.521 -8.444 5.736 1.00 0.00 N ATOM 0 H ASN A 51 2.892 -6.522 3.024 1.00 0.00 H new ATOM 0 HA ASN A 51 3.980 -8.687 1.446 1.00 0.00 H new ATOM 0 HB2 ASN A 51 3.657 -9.984 3.525 1.00 0.00 H new ATOM 0 HB3 ASN A 51 4.375 -8.427 3.886 1.00 0.00 H new ATOM 0 HD21 ASN A 51 1.750 -8.231 6.368 1.00 0.00 H new ATOM 0 HD22 ASN A 51 3.468 -8.545 6.102 1.00 0.00 H new ATOM 797 N SER A 52 0.778 -8.424 1.577 1.00 0.00 N ATOM 798 CA SER A 52 -0.495 -9.039 1.097 1.00 0.00 C ATOM 799 C SER A 52 -0.635 -8.827 -0.414 1.00 0.00 C ATOM 800 O SER A 52 -1.320 -9.566 -1.091 1.00 0.00 O ATOM 801 CB SER A 52 -1.673 -8.386 1.817 1.00 0.00 C ATOM 802 OG SER A 52 -1.529 -8.574 3.219 1.00 0.00 O ATOM 0 H SER A 52 0.704 -7.450 1.870 1.00 0.00 H new ATOM 0 HA SER A 52 -0.484 -10.108 1.308 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.713 -7.322 1.583 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.611 -8.823 1.474 1.00 0.00 H new ATOM 0 HG SER A 52 -0.583 -8.501 3.463 1.00 0.00 H new ATOM 808 N LEU A 53 0.009 -7.823 -0.950 1.00 0.00 N ATOM 809 CA LEU A 53 -0.095 -7.572 -2.417 1.00 0.00 C ATOM 810 C LEU A 53 0.600 -8.724 -3.173 1.00 0.00 C ATOM 811 O LEU A 53 1.561 -9.272 -2.670 1.00 0.00 O ATOM 812 CB LEU A 53 0.612 -6.252 -2.755 1.00 0.00 C ATOM 813 CG LEU A 53 0.007 -5.102 -1.940 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.733 -3.804 -2.297 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.491 -4.959 -2.259 1.00 0.00 C ATOM 0 H LEU A 53 0.600 -7.169 -0.437 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.143 -7.513 -2.709 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.678 -6.337 -2.542 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.516 -6.042 -3.820 1.00 0.00 H new ATOM 0 HG LEU A 53 0.122 -5.312 -0.877 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.310 -2.980 -1.722 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.793 -3.903 -2.062 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.615 -3.602 -3.362 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.911 -4.140 -1.675 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.618 -4.750 -3.321 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.007 -5.886 -2.007 1.00 0.00 H new ATOM 827 N PRO A 54 0.124 -9.068 -4.361 1.00 0.00 N ATOM 828 CA PRO A 54 0.750 -10.150 -5.143 1.00 0.00 C ATOM 829 C PRO A 54 2.235 -9.832 -5.369 1.00 0.00 C ATOM 830 O PRO A 54 2.786 -8.932 -4.768 1.00 0.00 O ATOM 831 CB PRO A 54 -0.030 -10.184 -6.481 1.00 0.00 C ATOM 832 CG PRO A 54 -1.101 -9.057 -6.424 1.00 0.00 C ATOM 833 CD PRO A 54 -1.042 -8.431 -5.013 1.00 0.00 C ATOM 0 HA PRO A 54 0.709 -11.115 -4.638 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.645 -10.030 -7.323 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.503 -11.156 -6.625 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.905 -8.303 -7.186 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.094 -9.461 -6.623 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.922 -7.349 -5.066 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.959 -8.624 -4.457 1.00 0.00 H new ATOM 841 N VAL A 55 2.880 -10.562 -6.236 1.00 0.00 N ATOM 842 CA VAL A 55 4.323 -10.307 -6.511 1.00 0.00 C ATOM 843 C VAL A 55 4.451 -9.242 -7.600 1.00 0.00 C ATOM 844 O VAL A 55 5.354 -8.430 -7.588 1.00 0.00 O ATOM 845 CB VAL A 55 4.981 -11.597 -6.993 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.488 -11.381 -7.138 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.721 -12.712 -5.978 1.00 0.00 C ATOM 0 H VAL A 55 2.468 -11.328 -6.769 1.00 0.00 H new ATOM 0 HA VAL A 55 4.812 -9.962 -5.600 1.00 0.00 H new ATOM 0 HB VAL A 55 4.561 -11.878 -7.959 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.956 -12.303 -7.482 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.674 -10.587 -7.862 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.910 -11.098 -6.173 1.00 0.00 H new ATOM 0 HG21 VAL A 55 5.191 -13.634 -6.322 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.140 -12.430 -5.012 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.647 -12.868 -5.876 1.00 0.00 H new ATOM 857 N GLU A 56 3.554 -9.245 -8.547 1.00 0.00 N ATOM 858 CA GLU A 56 3.622 -8.239 -9.643 1.00 0.00 C ATOM 859 C GLU A 56 3.545 -6.833 -9.047 1.00 0.00 C ATOM 860 O GLU A 56 4.223 -5.925 -9.485 1.00 0.00 O ATOM 861 CB GLU A 56 2.451 -8.448 -10.609 1.00 0.00 C ATOM 862 CG GLU A 56 2.399 -9.914 -11.066 1.00 0.00 C ATOM 863 CD GLU A 56 1.694 -10.767 -10.008 1.00 0.00 C ATOM 864 OE1 GLU A 56 0.561 -10.455 -9.682 1.00 0.00 O ATOM 865 OE2 GLU A 56 2.301 -11.718 -9.543 1.00 0.00 O ATOM 0 H GLU A 56 2.776 -9.902 -8.609 1.00 0.00 H new ATOM 0 HA GLU A 56 4.561 -8.356 -10.184 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.514 -8.178 -10.121 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.561 -7.793 -11.473 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.871 -9.989 -12.017 1.00 0.00 H new ATOM 0 HG3 GLU A 56 3.409 -10.288 -11.232 1.00 0.00 H new ATOM 872 N ALA A 57 2.723 -6.644 -8.051 1.00 0.00 N ATOM 873 CA ALA A 57 2.603 -5.295 -7.429 1.00 0.00 C ATOM 874 C ALA A 57 3.740 -5.089 -6.426 1.00 0.00 C ATOM 875 O ALA A 57 4.175 -3.980 -6.189 1.00 0.00 O ATOM 876 CB ALA A 57 1.257 -5.183 -6.709 1.00 0.00 C ATOM 0 H ALA A 57 2.130 -7.365 -7.641 1.00 0.00 H new ATOM 0 HA ALA A 57 2.664 -4.532 -8.205 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.169 -4.196 -6.254 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.448 -5.326 -7.426 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.194 -5.947 -5.934 1.00 0.00 H new ATOM 882 N LYS A 58 4.225 -6.146 -5.833 1.00 0.00 N ATOM 883 CA LYS A 58 5.331 -5.998 -4.847 1.00 0.00 C ATOM 884 C LYS A 58 6.572 -5.453 -5.557 1.00 0.00 C ATOM 885 O LYS A 58 7.209 -4.531 -5.091 1.00 0.00 O ATOM 886 CB LYS A 58 5.647 -7.359 -4.221 1.00 0.00 C ATOM 887 CG LYS A 58 6.647 -7.174 -3.075 1.00 0.00 C ATOM 888 CD LYS A 58 6.737 -8.464 -2.245 1.00 0.00 C ATOM 889 CE LYS A 58 5.424 -8.714 -1.479 1.00 0.00 C ATOM 890 NZ LYS A 58 5.726 -9.446 -0.216 1.00 0.00 N ATOM 0 H LYS A 58 3.904 -7.102 -5.988 1.00 0.00 H new ATOM 0 HA LYS A 58 5.030 -5.305 -4.061 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.733 -7.821 -3.849 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.060 -8.030 -4.974 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.629 -6.920 -3.475 1.00 0.00 H new ATOM 0 HG3 LYS A 58 6.336 -6.344 -2.440 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.948 -9.309 -2.900 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.566 -8.392 -1.541 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.933 -7.767 -1.256 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.735 -9.293 -2.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.902 -10.018 0.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.546 -10.068 -0.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.940 -8.763 0.538 1.00 0.00 H new ATOM 904 N ALA A 59 6.918 -6.008 -6.685 1.00 0.00 N ATOM 905 CA ALA A 59 8.112 -5.502 -7.418 1.00 0.00 C ATOM 906 C ALA A 59 7.825 -4.082 -7.907 1.00 0.00 C ATOM 907 O ALA A 59 8.632 -3.184 -7.762 1.00 0.00 O ATOM 908 CB ALA A 59 8.401 -6.410 -8.617 1.00 0.00 C ATOM 0 H ALA A 59 6.429 -6.785 -7.129 1.00 0.00 H new ATOM 0 HA ALA A 59 8.979 -5.498 -6.757 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.275 -6.039 -9.152 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.594 -7.424 -8.267 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.540 -6.414 -9.286 1.00 0.00 H new ATOM 914 N ALA A 60 6.671 -3.872 -8.479 1.00 0.00 N ATOM 915 CA ALA A 60 6.321 -2.513 -8.972 1.00 0.00 C ATOM 916 C ALA A 60 6.193 -1.566 -7.778 1.00 0.00 C ATOM 917 O ALA A 60 6.405 -0.374 -7.893 1.00 0.00 O ATOM 918 CB ALA A 60 4.991 -2.571 -9.726 1.00 0.00 C ATOM 0 H ALA A 60 5.956 -4.584 -8.626 1.00 0.00 H new ATOM 0 HA ALA A 60 7.100 -2.152 -9.644 1.00 0.00 H new ATOM 0 HB1 ALA A 60 4.734 -1.575 -10.088 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.082 -3.252 -10.572 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.208 -2.927 -9.056 1.00 0.00 H new ATOM 924 N LEU A 61 5.854 -2.084 -6.628 1.00 0.00 N ATOM 925 CA LEU A 61 5.722 -1.208 -5.431 1.00 0.00 C ATOM 926 C LEU A 61 7.083 -0.576 -5.137 1.00 0.00 C ATOM 927 O LEU A 61 7.171 0.561 -4.723 1.00 0.00 O ATOM 928 CB LEU A 61 5.251 -2.041 -4.230 1.00 0.00 C ATOM 929 CG LEU A 61 5.228 -1.183 -2.955 1.00 0.00 C ATOM 930 CD1 LEU A 61 4.338 0.052 -3.163 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.679 -2.030 -1.801 1.00 0.00 C ATOM 0 H LEU A 61 5.664 -3.073 -6.467 1.00 0.00 H new ATOM 0 HA LEU A 61 4.988 -0.424 -5.617 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.256 -2.440 -4.425 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.914 -2.894 -4.089 1.00 0.00 H new ATOM 0 HG LEU A 61 6.238 -0.847 -2.723 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.330 0.652 -2.253 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.730 0.648 -3.987 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.322 -0.267 -3.397 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.657 -1.433 -0.889 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.669 -2.362 -2.042 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.320 -2.899 -1.650 1.00 0.00 H new