USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 444 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 ASN : amide:sc= -0.442 X(o=-0.44,f=-0.61) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.736) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 21 ASN : amide:sc= -0.142 K(o=-0.14,f=-2!) USER MOD Single : A 26 MET CE :methyl 166:sc= -2.11! (180deg=-2.49!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.0725 K(o=-0.072,f=-1.8!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -164:sc= -0.324 (180deg=-0.717) USER MOD Single : A 48 GLN : amide:sc= -0.0744 X(o=-0.074,f=-0.26) USER MOD Single : A 57 ASN : amide:sc= -0.0131 X(o=-0.013,f=0) USER MOD Single : A 60 GLN : amide:sc= -0.154 K(o=-0.15,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 66 N ASN A 8 1.689 -11.017 -2.417 1.00 0.00 N ATOM 67 CA ASN A 8 2.531 -10.050 -1.722 1.00 0.00 C ATOM 68 C ASN A 8 1.707 -9.207 -0.754 1.00 0.00 C ATOM 69 O ASN A 8 0.561 -8.856 -1.039 1.00 0.00 O ATOM 70 CB ASN A 8 3.239 -9.143 -2.730 1.00 0.00 C ATOM 71 CG ASN A 8 2.394 -8.875 -3.961 1.00 0.00 C ATOM 72 OD1 ASN A 8 1.167 -8.810 -3.883 1.00 0.00 O ATOM 73 ND2 ASN A 8 3.049 -8.719 -5.106 1.00 0.00 N ATOM 0 HA ASN A 8 3.278 -10.601 -1.150 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.488 -8.196 -2.250 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.179 -9.604 -3.032 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.534 -8.537 -5.967 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.067 -8.781 -5.124 1.00 0.00 H new ATOM 80 N THR A 9 2.297 -8.884 0.392 1.00 0.00 N ATOM 81 CA THR A 9 1.619 -8.082 1.402 1.00 0.00 C ATOM 82 C THR A 9 2.510 -6.948 1.895 1.00 0.00 C ATOM 83 O THR A 9 3.725 -7.109 2.018 1.00 0.00 O ATOM 84 CB THR A 9 1.189 -8.942 2.606 1.00 0.00 C ATOM 85 OG1 THR A 9 2.241 -9.846 2.963 1.00 0.00 O ATOM 86 CG2 THR A 9 -0.074 -9.727 2.287 1.00 0.00 C ATOM 0 H THR A 9 3.244 -9.166 0.644 1.00 0.00 H new ATOM 0 HA THR A 9 0.732 -7.662 0.928 1.00 0.00 H new ATOM 0 HB THR A 9 0.982 -8.276 3.444 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.961 -10.388 3.730 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.358 -10.326 3.152 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.881 -9.035 2.044 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.110 -10.383 1.436 1.00 0.00 H new ATOM 94 N TYR A 10 1.901 -5.802 2.177 1.00 0.00 N ATOM 95 CA TYR A 10 2.641 -4.640 2.655 1.00 0.00 C ATOM 96 C TYR A 10 1.856 -3.902 3.735 1.00 0.00 C ATOM 97 O TYR A 10 0.661 -3.646 3.586 1.00 0.00 O ATOM 98 CB TYR A 10 2.948 -3.692 1.495 1.00 0.00 C ATOM 99 CG TYR A 10 4.026 -4.203 0.566 1.00 0.00 C ATOM 100 CD1 TYR A 10 3.808 -5.312 -0.242 1.00 0.00 C ATOM 101 CD2 TYR A 10 5.264 -3.574 0.494 1.00 0.00 C ATOM 102 CE1 TYR A 10 4.791 -5.782 -1.091 1.00 0.00 C ATOM 103 CE2 TYR A 10 6.252 -4.037 -0.353 1.00 0.00 C ATOM 104 CZ TYR A 10 6.011 -5.141 -1.144 1.00 0.00 C ATOM 105 OH TYR A 10 6.992 -5.605 -1.990 1.00 0.00 O ATOM 0 H TYR A 10 0.896 -5.653 2.083 1.00 0.00 H new ATOM 0 HA TYR A 10 3.578 -4.990 3.087 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.036 -3.524 0.922 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.254 -2.726 1.897 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.853 -5.815 -0.206 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.456 -2.709 1.111 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.605 -6.647 -1.710 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.208 -3.537 -0.396 1.00 0.00 H new ATOM 0 HH TYR A 10 7.789 -5.041 -1.907 1.00 0.00 H new ATOM 115 N VAL A 11 2.538 -3.561 4.824 1.00 0.00 N ATOM 116 CA VAL A 11 1.908 -2.850 5.930 1.00 0.00 C ATOM 117 C VAL A 11 2.243 -1.363 5.890 1.00 0.00 C ATOM 118 O VAL A 11 3.410 -0.982 5.796 1.00 0.00 O ATOM 119 CB VAL A 11 2.343 -3.428 7.290 1.00 0.00 C ATOM 120 CG1 VAL A 11 3.850 -3.309 7.462 1.00 0.00 C ATOM 121 CG2 VAL A 11 1.612 -2.727 8.425 1.00 0.00 C ATOM 0 H VAL A 11 3.527 -3.766 4.964 1.00 0.00 H new ATOM 0 HA VAL A 11 0.832 -2.979 5.817 1.00 0.00 H new ATOM 0 HB VAL A 11 2.080 -4.485 7.317 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.140 -3.722 8.428 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.352 -3.860 6.667 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.140 -2.259 7.415 1.00 0.00 H new ATOM 0 HG21 VAL A 11 1.931 -3.148 9.378 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.842 -1.662 8.403 1.00 0.00 H new ATOM 0 HG23 VAL A 11 0.538 -2.868 8.308 1.00 0.00 H new ATOM 131 N ALA A 12 1.213 -0.528 5.964 1.00 0.00 N ATOM 132 CA ALA A 12 1.399 0.918 5.939 1.00 0.00 C ATOM 133 C ALA A 12 2.063 1.408 7.221 1.00 0.00 C ATOM 134 O ALA A 12 1.572 1.158 8.322 1.00 0.00 O ATOM 135 CB ALA A 12 0.063 1.618 5.733 1.00 0.00 C ATOM 0 H ALA A 12 0.241 -0.827 6.042 1.00 0.00 H new ATOM 0 HA ALA A 12 2.057 1.161 5.105 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.216 2.697 5.716 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.373 1.299 4.786 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.612 1.360 6.549 1.00 0.00 H new ATOM 141 N LEU A 13 3.183 2.106 7.071 1.00 0.00 N ATOM 142 CA LEU A 13 3.917 2.632 8.217 1.00 0.00 C ATOM 143 C LEU A 13 3.307 3.944 8.699 1.00 0.00 C ATOM 144 O LEU A 13 3.168 4.172 9.901 1.00 0.00 O ATOM 145 CB LEU A 13 5.387 2.843 7.854 1.00 0.00 C ATOM 146 CG LEU A 13 6.144 1.605 7.370 1.00 0.00 C ATOM 147 CD1 LEU A 13 7.374 2.009 6.573 1.00 0.00 C ATOM 148 CD2 LEU A 13 6.534 0.724 8.548 1.00 0.00 C ATOM 0 H LEU A 13 3.603 2.321 6.167 1.00 0.00 H new ATOM 0 HA LEU A 13 3.850 1.903 9.025 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.443 3.605 7.077 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.903 3.241 8.728 1.00 0.00 H new ATOM 0 HG LEU A 13 5.486 1.032 6.717 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.900 1.115 6.237 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.070 2.598 5.708 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.036 2.604 7.202 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.072 -0.152 8.185 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.174 1.287 9.227 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.636 0.405 9.077 1.00 0.00 H new ATOM 160 N TYR A 14 2.942 4.803 7.754 1.00 0.00 N ATOM 161 CA TYR A 14 2.347 6.093 8.082 1.00 0.00 C ATOM 162 C TYR A 14 1.037 6.297 7.326 1.00 0.00 C ATOM 163 O TYR A 14 0.797 5.667 6.296 1.00 0.00 O ATOM 164 CB TYR A 14 3.320 7.226 7.752 1.00 0.00 C ATOM 165 CG TYR A 14 4.774 6.838 7.901 1.00 0.00 C ATOM 166 CD1 TYR A 14 5.396 6.859 9.143 1.00 0.00 C ATOM 167 CD2 TYR A 14 5.525 6.449 6.798 1.00 0.00 C ATOM 168 CE1 TYR A 14 6.724 6.505 9.282 1.00 0.00 C ATOM 169 CE2 TYR A 14 6.853 6.092 6.929 1.00 0.00 C ATOM 170 CZ TYR A 14 7.449 6.123 8.172 1.00 0.00 C ATOM 171 OH TYR A 14 8.771 5.769 8.308 1.00 0.00 O ATOM 0 H TYR A 14 3.048 4.629 6.754 1.00 0.00 H new ATOM 0 HA TYR A 14 2.135 6.105 9.151 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.144 7.558 6.729 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.111 8.075 8.403 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.832 7.157 10.014 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.063 6.425 5.822 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.192 6.527 10.255 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.422 5.790 6.062 1.00 0.00 H new ATOM 0 HH TYR A 14 9.136 5.525 7.432 1.00 0.00 H new ATOM 181 N LYS A 15 0.194 7.182 7.846 1.00 0.00 N ATOM 182 CA LYS A 15 -1.092 7.472 7.221 1.00 0.00 C ATOM 183 C LYS A 15 -0.912 8.363 5.996 1.00 0.00 C ATOM 184 O LYS A 15 -0.071 9.262 5.988 1.00 0.00 O ATOM 185 CB LYS A 15 -2.028 8.149 8.225 1.00 0.00 C ATOM 186 CG LYS A 15 -3.122 8.977 7.573 1.00 0.00 C ATOM 187 CD LYS A 15 -2.674 10.411 7.343 1.00 0.00 C ATOM 188 CE LYS A 15 -2.863 11.261 8.590 1.00 0.00 C ATOM 189 NZ LYS A 15 -2.729 12.715 8.296 1.00 0.00 N ATOM 0 H LYS A 15 0.377 7.711 8.698 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.534 6.529 6.900 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.487 7.386 8.853 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.440 8.791 8.881 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.403 8.526 6.621 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.011 8.969 8.204 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.624 10.423 7.049 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.241 10.842 6.518 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.847 11.066 9.017 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.127 10.973 9.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.525 13.230 9.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.952 12.862 7.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.616 13.069 7.885 1.00 0.00 H new ATOM 203 N PHE A 16 -1.709 8.108 4.963 1.00 0.00 N ATOM 204 CA PHE A 16 -1.638 8.888 3.733 1.00 0.00 C ATOM 205 C PHE A 16 -2.948 9.630 3.483 1.00 0.00 C ATOM 206 O PHE A 16 -4.029 9.047 3.560 1.00 0.00 O ATOM 207 CB PHE A 16 -1.320 7.977 2.545 1.00 0.00 C ATOM 208 CG PHE A 16 -0.922 8.726 1.305 1.00 0.00 C ATOM 209 CD1 PHE A 16 -1.862 9.442 0.581 1.00 0.00 C ATOM 210 CD2 PHE A 16 0.391 8.715 0.865 1.00 0.00 C ATOM 211 CE1 PHE A 16 -1.498 10.131 -0.561 1.00 0.00 C ATOM 212 CE2 PHE A 16 0.761 9.403 -0.276 1.00 0.00 C ATOM 213 CZ PHE A 16 -0.185 10.112 -0.989 1.00 0.00 C ATOM 0 H PHE A 16 -2.411 7.368 4.953 1.00 0.00 H new ATOM 0 HA PHE A 16 -0.840 9.623 3.843 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.515 7.298 2.824 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.193 7.363 2.324 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.890 9.462 0.912 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.135 8.162 1.420 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.240 10.684 -1.118 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.788 9.386 -0.609 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.101 10.651 -1.880 1.00 0.00 H new ATOM 223 N VAL A 17 -2.842 10.921 3.184 1.00 0.00 N ATOM 224 CA VAL A 17 -4.017 11.743 2.922 1.00 0.00 C ATOM 225 C VAL A 17 -4.134 12.078 1.439 1.00 0.00 C ATOM 226 O VAL A 17 -3.484 12.990 0.930 1.00 0.00 O ATOM 227 CB VAL A 17 -3.976 13.054 3.730 1.00 0.00 C ATOM 228 CG1 VAL A 17 -5.175 13.927 3.394 1.00 0.00 C ATOM 229 CG2 VAL A 17 -3.924 12.757 5.222 1.00 0.00 C ATOM 0 H VAL A 17 -1.955 11.420 3.117 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.885 11.161 3.230 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.073 13.600 3.458 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.128 14.848 3.975 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.164 14.167 2.331 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -6.094 13.392 3.635 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.895 13.694 5.779 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.809 12.190 5.511 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.030 12.174 5.446 1.00 0.00 H new ATOM 239 N PRO A 18 -4.984 11.322 0.728 1.00 0.00 N ATOM 240 CA PRO A 18 -5.208 11.520 -0.707 1.00 0.00 C ATOM 241 C PRO A 18 -5.957 12.815 -1.004 1.00 0.00 C ATOM 242 O PRO A 18 -7.131 12.955 -0.666 1.00 0.00 O ATOM 243 CB PRO A 18 -6.056 10.309 -1.104 1.00 0.00 C ATOM 244 CG PRO A 18 -6.747 9.903 0.151 1.00 0.00 C ATOM 245 CD PRO A 18 -5.792 10.217 1.270 1.00 0.00 C ATOM 0 HA PRO A 18 -4.271 11.601 -1.258 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.772 10.566 -1.885 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.436 9.502 -1.493 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.684 10.446 0.274 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.994 8.841 0.135 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.319 10.512 2.177 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.175 9.356 1.525 1.00 0.00 H new ATOM 253 N GLN A 19 -5.268 13.759 -1.639 1.00 0.00 N ATOM 254 CA GLN A 19 -5.870 15.043 -1.980 1.00 0.00 C ATOM 255 C GLN A 19 -6.916 14.879 -3.078 1.00 0.00 C ATOM 256 O GLN A 19 -7.988 15.480 -3.020 1.00 0.00 O ATOM 257 CB GLN A 19 -4.792 16.031 -2.430 1.00 0.00 C ATOM 258 CG GLN A 19 -4.106 16.748 -1.278 1.00 0.00 C ATOM 259 CD GLN A 19 -3.040 17.719 -1.748 1.00 0.00 C ATOM 260 OE1 GLN A 19 -2.894 17.967 -2.945 1.00 0.00 O ATOM 261 NE2 GLN A 19 -2.288 18.274 -0.805 1.00 0.00 N ATOM 0 H GLN A 19 -4.295 13.659 -1.927 1.00 0.00 H new ATOM 0 HA GLN A 19 -6.363 15.433 -1.090 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.042 15.497 -3.013 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.242 16.771 -3.091 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -4.852 17.288 -0.695 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -3.654 16.011 -0.614 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -2.444 18.039 0.175 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.554 18.935 -1.061 1.00 0.00 H new ATOM 270 N GLU A 20 -6.596 14.062 -4.076 1.00 0.00 N ATOM 271 CA GLU A 20 -7.509 13.821 -5.188 1.00 0.00 C ATOM 272 C GLU A 20 -8.003 12.377 -5.183 1.00 0.00 C ATOM 273 O GLU A 20 -7.694 11.608 -4.274 1.00 0.00 O ATOM 274 CB GLU A 20 -6.821 14.131 -6.519 1.00 0.00 C ATOM 275 CG GLU A 20 -6.332 15.565 -6.631 1.00 0.00 C ATOM 276 CD GLU A 20 -7.445 16.536 -6.974 1.00 0.00 C ATOM 277 OE1 GLU A 20 -7.683 16.765 -8.178 1.00 0.00 O ATOM 278 OE2 GLU A 20 -8.078 17.067 -6.037 1.00 0.00 O ATOM 0 H GLU A 20 -5.713 13.556 -4.138 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.368 14.482 -5.069 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.975 13.456 -6.647 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.516 13.928 -7.334 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.873 15.863 -5.688 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.557 15.622 -7.395 1.00 0.00 H new ATOM 285 N ASN A 21 -8.772 12.018 -6.205 1.00 0.00 N ATOM 286 CA ASN A 21 -9.311 10.667 -6.319 1.00 0.00 C ATOM 287 C ASN A 21 -8.298 9.731 -6.972 1.00 0.00 C ATOM 288 O ASN A 21 -8.671 8.786 -7.667 1.00 0.00 O ATOM 289 CB ASN A 21 -10.608 10.679 -7.130 1.00 0.00 C ATOM 290 CG ASN A 21 -11.536 9.540 -6.754 1.00 0.00 C ATOM 291 OD1 ASN A 21 -11.441 8.983 -5.660 1.00 0.00 O ATOM 292 ND2 ASN A 21 -12.438 9.188 -7.662 1.00 0.00 N ATOM 0 H ASN A 21 -9.036 12.643 -6.966 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.523 10.301 -5.314 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.121 11.628 -6.975 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -10.370 10.615 -8.192 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.089 8.428 -7.466 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.480 9.678 -8.556 1.00 0.00 H new ATOM 299 N GLU A 22 -7.017 10.001 -6.742 1.00 0.00 N ATOM 300 CA GLU A 22 -5.951 9.182 -7.309 1.00 0.00 C ATOM 301 C GLU A 22 -5.136 8.512 -6.207 1.00 0.00 C ATOM 302 O GLU A 22 -4.729 7.357 -6.336 1.00 0.00 O ATOM 303 CB GLU A 22 -5.036 10.036 -8.189 1.00 0.00 C ATOM 304 CG GLU A 22 -5.776 10.809 -9.267 1.00 0.00 C ATOM 305 CD GLU A 22 -4.883 11.794 -9.996 1.00 0.00 C ATOM 306 OE1 GLU A 22 -4.676 12.908 -9.469 1.00 0.00 O ATOM 307 OE2 GLU A 22 -4.391 11.452 -11.091 1.00 0.00 O ATOM 0 H GLU A 22 -6.692 10.779 -6.168 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.410 8.405 -7.921 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.492 10.739 -7.558 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.294 9.391 -8.660 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.200 10.108 -9.986 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.610 11.346 -8.816 1.00 0.00 H new ATOM 314 N ASP A 23 -4.901 9.245 -5.124 1.00 0.00 N ATOM 315 CA ASP A 23 -4.134 8.723 -3.999 1.00 0.00 C ATOM 316 C ASP A 23 -4.969 7.741 -3.182 1.00 0.00 C ATOM 317 O ASP A 23 -6.196 7.720 -3.282 1.00 0.00 O ATOM 318 CB ASP A 23 -3.653 9.868 -3.106 1.00 0.00 C ATOM 319 CG ASP A 23 -2.342 10.461 -3.582 1.00 0.00 C ATOM 320 OD1 ASP A 23 -1.594 9.755 -4.290 1.00 0.00 O ATOM 321 OD2 ASP A 23 -2.062 11.631 -3.245 1.00 0.00 O ATOM 0 H ASP A 23 -5.231 10.202 -5.001 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.268 8.194 -4.396 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.413 10.649 -3.080 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.535 9.504 -2.085 1.00 0.00 H new ATOM 326 N LEU A 24 -4.295 6.929 -2.375 1.00 0.00 N ATOM 327 CA LEU A 24 -4.974 5.943 -1.541 1.00 0.00 C ATOM 328 C LEU A 24 -4.826 6.286 -0.062 1.00 0.00 C ATOM 329 O LEU A 24 -3.717 6.492 0.429 1.00 0.00 O ATOM 330 CB LEU A 24 -4.414 4.545 -1.810 1.00 0.00 C ATOM 331 CG LEU A 24 -4.570 3.530 -0.678 1.00 0.00 C ATOM 332 CD1 LEU A 24 -6.041 3.299 -0.367 1.00 0.00 C ATOM 333 CD2 LEU A 24 -3.888 2.218 -1.040 1.00 0.00 C ATOM 0 H LEU A 24 -3.279 6.934 -2.280 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.034 5.958 -1.795 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.901 4.145 -2.699 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.353 4.639 -2.043 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.090 3.933 0.214 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.132 2.574 0.441 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.501 4.240 -0.064 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.545 2.918 -1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.009 1.507 -0.223 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.339 1.811 -1.945 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.826 2.395 -1.212 1.00 0.00 H new ATOM 345 N GLU A 25 -5.952 6.344 0.642 1.00 0.00 N ATOM 346 CA GLU A 25 -5.947 6.661 2.066 1.00 0.00 C ATOM 347 C GLU A 25 -5.596 5.430 2.896 1.00 0.00 C ATOM 348 O GLU A 25 -6.373 4.479 2.974 1.00 0.00 O ATOM 349 CB GLU A 25 -7.310 7.207 2.494 1.00 0.00 C ATOM 350 CG GLU A 25 -7.301 7.858 3.867 1.00 0.00 C ATOM 351 CD GLU A 25 -8.390 8.900 4.027 1.00 0.00 C ATOM 352 OE1 GLU A 25 -9.541 8.516 4.324 1.00 0.00 O ATOM 353 OE2 GLU A 25 -8.092 10.101 3.853 1.00 0.00 O ATOM 0 H GLU A 25 -6.879 6.176 0.250 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.188 7.423 2.240 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.647 7.936 1.758 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.035 6.393 2.492 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.424 7.089 4.630 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.330 8.324 4.038 1.00 0.00 H new ATOM 360 N MET A 26 -4.419 5.455 3.513 1.00 0.00 N ATOM 361 CA MET A 26 -3.965 4.342 4.338 1.00 0.00 C ATOM 362 C MET A 26 -3.637 4.811 5.752 1.00 0.00 C ATOM 363 O MET A 26 -3.453 6.004 5.993 1.00 0.00 O ATOM 364 CB MET A 26 -2.737 3.681 3.709 1.00 0.00 C ATOM 365 CG MET A 26 -1.844 4.653 2.954 1.00 0.00 C ATOM 366 SD MET A 26 -0.644 3.817 1.899 1.00 0.00 S ATOM 367 CE MET A 26 0.865 4.660 2.368 1.00 0.00 C ATOM 0 H MET A 26 -3.763 6.234 3.457 1.00 0.00 H new ATOM 0 HA MET A 26 -4.772 3.612 4.395 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.153 3.197 4.492 1.00 0.00 H new ATOM 0 HB3 MET A 26 -3.066 2.897 3.027 1.00 0.00 H new ATOM 0 HG2 MET A 26 -2.463 5.310 2.343 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.316 5.285 3.668 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.724 4.101 1.997 1.00 0.00 H new ATOM 0 HE2 MET A 26 0.871 5.662 1.938 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.920 4.731 3.454 1.00 0.00 H new ATOM 377 N ARG A 27 -3.564 3.865 6.683 1.00 0.00 N ATOM 378 CA ARG A 27 -3.260 4.183 8.073 1.00 0.00 C ATOM 379 C ARG A 27 -2.100 3.333 8.583 1.00 0.00 C ATOM 380 O ARG A 27 -1.810 2.256 8.060 1.00 0.00 O ATOM 381 CB ARG A 27 -4.493 3.963 8.951 1.00 0.00 C ATOM 382 CG ARG A 27 -5.524 5.073 8.842 1.00 0.00 C ATOM 383 CD ARG A 27 -6.836 4.683 9.505 1.00 0.00 C ATOM 384 NE ARG A 27 -7.597 3.735 8.697 1.00 0.00 N ATOM 385 CZ ARG A 27 -8.875 3.445 8.914 1.00 0.00 C ATOM 386 NH1 ARG A 27 -9.531 4.027 9.908 1.00 0.00 N ATOM 387 NH2 ARG A 27 -9.500 2.571 8.135 1.00 0.00 N ATOM 0 H ARG A 27 -3.711 2.872 6.500 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.970 5.232 8.125 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.960 3.017 8.677 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.177 3.873 9.990 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.135 5.979 9.307 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.701 5.305 7.792 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.632 4.245 10.482 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.436 5.577 9.676 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.122 3.270 7.924 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.054 4.700 10.509 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.512 3.802 10.072 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.999 2.121 7.369 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.481 2.349 8.303 1.00 0.00 H new ATOM 401 N PRO A 28 -1.420 3.826 9.629 1.00 0.00 N ATOM 402 CA PRO A 28 -0.281 3.127 10.233 1.00 0.00 C ATOM 403 C PRO A 28 -0.704 1.865 10.977 1.00 0.00 C ATOM 404 O PRO A 28 -1.048 1.915 12.157 1.00 0.00 O ATOM 405 CB PRO A 28 0.290 4.158 11.209 1.00 0.00 C ATOM 406 CG PRO A 28 -0.861 5.043 11.542 1.00 0.00 C ATOM 407 CD PRO A 28 -1.710 5.102 10.302 1.00 0.00 C ATOM 0 HA PRO A 28 0.434 2.788 9.483 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.692 3.678 12.102 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.105 4.722 10.756 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.428 4.646 12.384 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.519 6.037 11.828 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.769 5.197 10.544 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.448 5.955 9.676 1.00 0.00 H new ATOM 415 N GLY A 29 -0.674 0.734 10.279 1.00 0.00 N ATOM 416 CA GLY A 29 -1.057 -0.525 10.891 1.00 0.00 C ATOM 417 C GLY A 29 -2.002 -1.329 10.021 1.00 0.00 C ATOM 418 O GLY A 29 -2.311 -2.481 10.328 1.00 0.00 O ATOM 0 H GLY A 29 -0.391 0.667 9.301 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.163 -1.115 11.092 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.532 -0.329 11.852 1.00 0.00 H new ATOM 422 N ASP A 30 -2.465 -0.722 8.934 1.00 0.00 N ATOM 423 CA ASP A 30 -3.382 -1.388 8.017 1.00 0.00 C ATOM 424 C ASP A 30 -2.616 -2.224 6.995 1.00 0.00 C ATOM 425 O ASP A 30 -1.460 -1.935 6.685 1.00 0.00 O ATOM 426 CB ASP A 30 -4.258 -0.360 7.300 1.00 0.00 C ATOM 427 CG ASP A 30 -5.480 0.024 8.110 1.00 0.00 C ATOM 428 OD1 ASP A 30 -5.315 0.421 9.283 1.00 0.00 O ATOM 429 OD2 ASP A 30 -6.602 -0.072 7.571 1.00 0.00 O ATOM 0 H ASP A 30 -2.220 0.231 8.666 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.020 -2.053 8.599 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.669 0.533 7.091 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.575 -0.764 6.339 1.00 0.00 H new ATOM 434 N ILE A 31 -3.268 -3.259 6.478 1.00 0.00 N ATOM 435 CA ILE A 31 -2.649 -4.135 5.491 1.00 0.00 C ATOM 436 C ILE A 31 -2.957 -3.670 4.072 1.00 0.00 C ATOM 437 O ILE A 31 -4.033 -3.135 3.804 1.00 0.00 O ATOM 438 CB ILE A 31 -3.122 -5.592 5.656 1.00 0.00 C ATOM 439 CG1 ILE A 31 -2.723 -6.128 7.033 1.00 0.00 C ATOM 440 CG2 ILE A 31 -2.543 -6.465 4.553 1.00 0.00 C ATOM 441 CD1 ILE A 31 -1.227 -6.235 7.229 1.00 0.00 C ATOM 0 H ILE A 31 -4.225 -3.512 6.726 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.573 -4.089 5.660 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.209 -5.617 5.579 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.136 -5.475 7.802 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.171 -7.111 7.175 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.886 -7.491 4.683 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.873 -6.092 3.583 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.454 -6.438 4.601 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.017 -6.622 8.226 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.810 -6.911 6.483 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.774 -5.250 7.119 1.00 0.00 H new ATOM 453 N ILE A 32 -2.007 -3.879 3.168 1.00 0.00 N ATOM 454 CA ILE A 32 -2.178 -3.484 1.775 1.00 0.00 C ATOM 455 C ILE A 32 -1.683 -4.573 0.830 1.00 0.00 C ATOM 456 O ILE A 32 -0.604 -5.134 1.020 1.00 0.00 O ATOM 457 CB ILE A 32 -1.430 -2.173 1.466 1.00 0.00 C ATOM 458 CG1 ILE A 32 -2.004 -1.025 2.298 1.00 0.00 C ATOM 459 CG2 ILE A 32 -1.515 -1.853 -0.019 1.00 0.00 C ATOM 460 CD1 ILE A 32 -0.987 0.042 2.638 1.00 0.00 C ATOM 0 H ILE A 32 -1.111 -4.320 3.375 1.00 0.00 H new ATOM 0 HA ILE A 32 -3.246 -3.329 1.620 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.380 -2.299 1.731 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.829 -0.568 1.752 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.418 -1.428 3.222 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.982 -0.924 -0.222 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.064 -2.663 -0.592 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.560 -1.742 -0.308 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.464 0.824 3.229 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.173 -0.401 3.212 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.590 0.473 1.719 1.00 0.00 H new ATOM 472 N THR A 33 -2.480 -4.868 -0.193 1.00 0.00 N ATOM 473 CA THR A 33 -2.124 -5.890 -1.169 1.00 0.00 C ATOM 474 C THR A 33 -1.490 -5.269 -2.409 1.00 0.00 C ATOM 475 O THR A 33 -2.184 -4.712 -3.261 1.00 0.00 O ATOM 476 CB THR A 33 -3.354 -6.714 -1.594 1.00 0.00 C ATOM 477 OG1 THR A 33 -4.059 -7.174 -0.436 1.00 0.00 O ATOM 478 CG2 THR A 33 -2.940 -7.902 -2.449 1.00 0.00 C ATOM 0 H THR A 33 -3.376 -4.413 -0.367 1.00 0.00 H new ATOM 0 HA THR A 33 -1.403 -6.550 -0.687 1.00 0.00 H new ATOM 0 HB THR A 33 -4.008 -6.073 -2.185 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.841 -7.696 -0.715 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.825 -8.469 -2.737 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.430 -7.546 -3.344 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.268 -8.544 -1.879 1.00 0.00 H new ATOM 486 N LEU A 34 -0.169 -5.367 -2.504 1.00 0.00 N ATOM 487 CA LEU A 34 0.560 -4.815 -3.641 1.00 0.00 C ATOM 488 C LEU A 34 0.063 -5.417 -4.951 1.00 0.00 C ATOM 489 O LEU A 34 0.200 -6.619 -5.186 1.00 0.00 O ATOM 490 CB LEU A 34 2.060 -5.073 -3.485 1.00 0.00 C ATOM 491 CG LEU A 34 2.984 -4.177 -4.309 1.00 0.00 C ATOM 492 CD1 LEU A 34 2.984 -2.759 -3.759 1.00 0.00 C ATOM 493 CD2 LEU A 34 4.397 -4.742 -4.329 1.00 0.00 C ATOM 0 H LEU A 34 0.420 -5.824 -1.807 1.00 0.00 H new ATOM 0 HA LEU A 34 0.383 -3.740 -3.666 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.320 -4.959 -2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.260 -6.111 -3.753 1.00 0.00 H new ATOM 0 HG LEU A 34 2.611 -4.148 -5.333 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.648 -2.136 -4.359 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.973 -2.354 -3.798 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.332 -2.769 -2.726 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.041 -4.091 -4.920 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.779 -4.802 -3.310 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.384 -5.738 -4.771 1.00 0.00 H new ATOM 505 N LEU A 35 -0.514 -4.576 -5.802 1.00 0.00 N ATOM 506 CA LEU A 35 -1.030 -5.025 -7.090 1.00 0.00 C ATOM 507 C LEU A 35 -0.021 -4.760 -8.203 1.00 0.00 C ATOM 508 O LEU A 35 0.405 -5.681 -8.898 1.00 0.00 O ATOM 509 CB LEU A 35 -2.351 -4.320 -7.406 1.00 0.00 C ATOM 510 CG LEU A 35 -3.432 -4.406 -6.328 1.00 0.00 C ATOM 511 CD1 LEU A 35 -4.640 -3.567 -6.715 1.00 0.00 C ATOM 512 CD2 LEU A 35 -3.839 -5.853 -6.094 1.00 0.00 C ATOM 0 H LEU A 35 -0.636 -3.579 -5.623 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.203 -6.099 -7.030 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.141 -3.268 -7.599 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -2.752 -4.739 -8.329 1.00 0.00 H new ATOM 0 HG LEU A 35 -3.023 -4.010 -5.399 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -5.399 -3.641 -5.936 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -4.338 -2.526 -6.830 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -5.050 -3.932 -7.657 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -4.609 -5.894 -5.324 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -4.229 -6.276 -7.020 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -2.971 -6.427 -5.770 1.00 0.00 H new ATOM 524 N GLU A 36 0.358 -3.496 -8.363 1.00 0.00 N ATOM 525 CA GLU A 36 1.318 -3.112 -9.391 1.00 0.00 C ATOM 526 C GLU A 36 2.624 -2.633 -8.763 1.00 0.00 C ATOM 527 O GLU A 36 2.619 -1.833 -7.828 1.00 0.00 O ATOM 528 CB GLU A 36 0.734 -2.012 -10.281 1.00 0.00 C ATOM 529 CG GLU A 36 1.292 -2.013 -11.694 1.00 0.00 C ATOM 530 CD GLU A 36 0.710 -0.905 -12.551 1.00 0.00 C ATOM 531 OE1 GLU A 36 1.122 0.260 -12.376 1.00 0.00 O ATOM 532 OE2 GLU A 36 -0.158 -1.206 -13.398 1.00 0.00 O ATOM 0 H GLU A 36 0.015 -2.721 -7.795 1.00 0.00 H new ATOM 0 HA GLU A 36 1.528 -3.990 -10.002 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.349 -2.130 -10.327 1.00 0.00 H new ATOM 0 HB3 GLU A 36 0.930 -1.043 -9.822 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.376 -1.904 -11.653 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.086 -2.976 -12.162 1.00 0.00 H new ATOM 539 N ASP A 37 3.741 -3.129 -9.285 1.00 0.00 N ATOM 540 CA ASP A 37 5.055 -2.753 -8.777 1.00 0.00 C ATOM 541 C ASP A 37 5.968 -2.302 -9.913 1.00 0.00 C ATOM 542 O ASP A 37 7.188 -2.250 -9.758 1.00 0.00 O ATOM 543 CB ASP A 37 5.691 -3.925 -8.029 1.00 0.00 C ATOM 544 CG ASP A 37 5.993 -5.098 -8.941 1.00 0.00 C ATOM 545 OD1 ASP A 37 5.066 -5.561 -9.639 1.00 0.00 O ATOM 546 OD2 ASP A 37 7.156 -5.552 -8.958 1.00 0.00 O ATOM 0 H ASP A 37 3.762 -3.792 -10.060 1.00 0.00 H new ATOM 0 HA ASP A 37 4.925 -1.920 -8.087 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.613 -3.591 -7.553 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.022 -4.250 -7.233 1.00 0.00 H new ATOM 551 N SER A 38 5.368 -1.978 -11.054 1.00 0.00 N ATOM 552 CA SER A 38 6.128 -1.537 -12.218 1.00 0.00 C ATOM 553 C SER A 38 7.072 -0.396 -11.850 1.00 0.00 C ATOM 554 O SER A 38 8.244 -0.402 -12.222 1.00 0.00 O ATOM 555 CB SER A 38 5.180 -1.090 -13.332 1.00 0.00 C ATOM 556 OG SER A 38 5.801 -1.190 -14.602 1.00 0.00 O ATOM 0 H SER A 38 4.359 -2.013 -11.197 1.00 0.00 H new ATOM 0 HA SER A 38 6.724 -2.378 -12.573 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.279 -1.704 -13.315 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.868 -0.061 -13.157 1.00 0.00 H new ATOM 0 HG SER A 38 5.174 -0.900 -15.297 1.00 0.00 H new ATOM 562 N ASN A 39 6.550 0.582 -11.117 1.00 0.00 N ATOM 563 CA ASN A 39 7.345 1.731 -10.698 1.00 0.00 C ATOM 564 C ASN A 39 8.270 1.360 -9.542 1.00 0.00 C ATOM 565 O ASN A 39 8.124 0.301 -8.933 1.00 0.00 O ATOM 566 CB ASN A 39 6.432 2.886 -10.285 1.00 0.00 C ATOM 567 CG ASN A 39 5.876 3.639 -11.478 1.00 0.00 C ATOM 568 OD1 ASN A 39 6.321 3.446 -12.610 1.00 0.00 O ATOM 569 ND2 ASN A 39 4.899 4.504 -11.230 1.00 0.00 N ATOM 0 H ASN A 39 5.580 0.602 -10.801 1.00 0.00 H new ATOM 0 HA ASN A 39 7.957 2.046 -11.543 1.00 0.00 H new ATOM 0 HB2 ASN A 39 5.607 2.498 -9.687 1.00 0.00 H new ATOM 0 HB3 ASN A 39 6.988 3.576 -9.650 1.00 0.00 H new ATOM 0 HD21 ASN A 39 4.487 5.040 -11.993 1.00 0.00 H new ATOM 0 HD22 ASN A 39 4.561 4.632 -10.276 1.00 0.00 H new ATOM 576 N GLU A 40 9.220 2.241 -9.245 1.00 0.00 N ATOM 577 CA GLU A 40 10.168 2.006 -8.163 1.00 0.00 C ATOM 578 C GLU A 40 9.901 2.947 -6.992 1.00 0.00 C ATOM 579 O GLU A 40 10.105 2.587 -5.832 1.00 0.00 O ATOM 580 CB GLU A 40 11.603 2.189 -8.662 1.00 0.00 C ATOM 581 CG GLU A 40 12.631 2.260 -7.546 1.00 0.00 C ATOM 582 CD GLU A 40 14.014 1.836 -8.000 1.00 0.00 C ATOM 583 OE1 GLU A 40 14.772 2.703 -8.483 1.00 0.00 O ATOM 584 OE2 GLU A 40 14.339 0.637 -7.871 1.00 0.00 O ATOM 0 H GLU A 40 9.353 3.124 -9.739 1.00 0.00 H new ATOM 0 HA GLU A 40 10.040 0.980 -7.819 1.00 0.00 H new ATOM 0 HB2 GLU A 40 11.856 1.362 -9.326 1.00 0.00 H new ATOM 0 HB3 GLU A 40 11.659 3.102 -9.255 1.00 0.00 H new ATOM 0 HG2 GLU A 40 12.675 3.279 -7.162 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.312 1.622 -6.722 1.00 0.00 H new ATOM 591 N ASP A 41 9.444 4.155 -7.304 1.00 0.00 N ATOM 592 CA ASP A 41 9.148 5.149 -6.279 1.00 0.00 C ATOM 593 C ASP A 41 7.789 4.882 -5.639 1.00 0.00 C ATOM 594 O ASP A 41 7.705 4.533 -4.461 1.00 0.00 O ATOM 595 CB ASP A 41 9.176 6.556 -6.879 1.00 0.00 C ATOM 596 CG ASP A 41 10.429 6.814 -7.692 1.00 0.00 C ATOM 597 OD1 ASP A 41 11.109 5.833 -8.061 1.00 0.00 O ATOM 598 OD2 ASP A 41 10.731 7.996 -7.958 1.00 0.00 O ATOM 0 H ASP A 41 9.271 4.469 -8.259 1.00 0.00 H new ATOM 0 HA ASP A 41 9.914 5.077 -5.506 1.00 0.00 H new ATOM 0 HB2 ASP A 41 8.300 6.695 -7.513 1.00 0.00 H new ATOM 0 HB3 ASP A 41 9.109 7.291 -6.077 1.00 0.00 H new ATOM 603 N TRP A 42 6.730 5.049 -6.422 1.00 0.00 N ATOM 604 CA TRP A 42 5.374 4.828 -5.931 1.00 0.00 C ATOM 605 C TRP A 42 4.816 3.508 -6.451 1.00 0.00 C ATOM 606 O TRP A 42 5.078 3.119 -7.590 1.00 0.00 O ATOM 607 CB TRP A 42 4.463 5.982 -6.350 1.00 0.00 C ATOM 608 CG TRP A 42 4.834 7.291 -5.722 1.00 0.00 C ATOM 609 CD1 TRP A 42 6.074 7.863 -5.693 1.00 0.00 C ATOM 610 CD2 TRP A 42 3.959 8.189 -5.031 1.00 0.00 C ATOM 611 NE1 TRP A 42 6.022 9.063 -5.025 1.00 0.00 N ATOM 612 CE2 TRP A 42 4.736 9.286 -4.610 1.00 0.00 C ATOM 613 CE3 TRP A 42 2.595 8.174 -4.728 1.00 0.00 C ATOM 614 CZ2 TRP A 42 4.193 10.355 -3.902 1.00 0.00 C ATOM 615 CZ3 TRP A 42 2.057 9.235 -4.025 1.00 0.00 C ATOM 616 CH2 TRP A 42 2.854 10.314 -3.619 1.00 0.00 C ATOM 0 H TRP A 42 6.783 5.337 -7.399 1.00 0.00 H new ATOM 0 HA TRP A 42 5.411 4.782 -4.843 1.00 0.00 H new ATOM 0 HB2 TRP A 42 4.496 6.086 -7.435 1.00 0.00 H new ATOM 0 HB3 TRP A 42 3.434 5.738 -6.084 1.00 0.00 H new ATOM 0 HD1 TRP A 42 6.964 7.435 -6.130 1.00 0.00 H new ATOM 0 HE1 TRP A 42 6.813 9.687 -4.864 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.972 7.348 -5.038 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 4.806 11.187 -3.587 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.004 9.233 -3.784 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.403 11.129 -3.072 1.00 0.00 H new ATOM 627 N TRP A 43 4.046 2.824 -5.613 1.00 0.00 N ATOM 628 CA TRP A 43 3.451 1.547 -5.990 1.00 0.00 C ATOM 629 C TRP A 43 1.936 1.582 -5.821 1.00 0.00 C ATOM 630 O TRP A 43 1.379 2.561 -5.325 1.00 0.00 O ATOM 631 CB TRP A 43 4.044 0.416 -5.148 1.00 0.00 C ATOM 632 CG TRP A 43 5.501 0.180 -5.412 1.00 0.00 C ATOM 633 CD1 TRP A 43 6.168 0.405 -6.582 1.00 0.00 C ATOM 634 CD2 TRP A 43 6.468 -0.328 -4.487 1.00 0.00 C ATOM 635 NE1 TRP A 43 7.493 0.067 -6.440 1.00 0.00 N ATOM 636 CE2 TRP A 43 7.702 -0.384 -5.164 1.00 0.00 C ATOM 637 CE3 TRP A 43 6.412 -0.739 -3.153 1.00 0.00 C ATOM 638 CZ2 TRP A 43 8.867 -0.836 -4.550 1.00 0.00 C ATOM 639 CZ3 TRP A 43 7.570 -1.188 -2.545 1.00 0.00 C ATOM 640 CH2 TRP A 43 8.784 -1.233 -3.243 1.00 0.00 C ATOM 0 H TRP A 43 3.819 3.132 -4.668 1.00 0.00 H new ATOM 0 HA TRP A 43 3.677 1.365 -7.041 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.906 0.648 -4.092 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.493 -0.503 -5.347 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.721 0.792 -7.486 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.205 0.140 -7.167 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.481 -0.707 -2.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 9.804 -0.872 -5.087 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.538 -1.509 -1.514 1.00 0.00 H new ATOM 0 HH2 TRP A 43 9.671 -1.588 -2.740 1.00 0.00 H new ATOM 651 N LYS A 44 1.274 0.507 -6.237 1.00 0.00 N ATOM 652 CA LYS A 44 -0.177 0.414 -6.131 1.00 0.00 C ATOM 653 C LYS A 44 -0.585 -0.809 -5.315 1.00 0.00 C ATOM 654 O LYS A 44 0.092 -1.835 -5.335 1.00 0.00 O ATOM 655 CB LYS A 44 -0.807 0.344 -7.524 1.00 0.00 C ATOM 656 CG LYS A 44 -2.322 0.230 -7.501 1.00 0.00 C ATOM 657 CD LYS A 44 -2.928 0.586 -8.848 1.00 0.00 C ATOM 658 CE LYS A 44 -4.448 0.554 -8.801 1.00 0.00 C ATOM 659 NZ LYS A 44 -5.045 0.547 -10.166 1.00 0.00 N ATOM 0 H LYS A 44 1.720 -0.312 -6.651 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.537 1.307 -5.620 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.526 1.235 -8.086 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.395 -0.512 -8.058 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.607 -0.786 -7.230 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.726 0.890 -6.733 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.593 1.579 -9.148 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.571 -0.113 -9.605 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.776 -0.331 -8.257 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.813 1.421 -8.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.082 0.525 -10.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.753 1.404 -10.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.717 -0.293 -10.684 1.00 0.00 H new ATOM 673 N GLY A 45 -1.699 -0.691 -4.598 1.00 0.00 N ATOM 674 CA GLY A 45 -2.178 -1.795 -3.786 1.00 0.00 C ATOM 675 C GLY A 45 -3.691 -1.835 -3.698 1.00 0.00 C ATOM 676 O GLY A 45 -4.384 -1.193 -4.488 1.00 0.00 O ATOM 0 H GLY A 45 -2.278 0.148 -4.565 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.816 -2.734 -4.205 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.761 -1.712 -2.782 1.00 0.00 H new ATOM 680 N LYS A 46 -4.206 -2.592 -2.735 1.00 0.00 N ATOM 681 CA LYS A 46 -5.646 -2.715 -2.545 1.00 0.00 C ATOM 682 C LYS A 46 -5.984 -2.949 -1.076 1.00 0.00 C ATOM 683 O LYS A 46 -5.504 -3.904 -0.465 1.00 0.00 O ATOM 684 CB LYS A 46 -6.197 -3.862 -3.396 1.00 0.00 C ATOM 685 CG LYS A 46 -7.665 -4.157 -3.141 1.00 0.00 C ATOM 686 CD LYS A 46 -8.312 -4.839 -4.334 1.00 0.00 C ATOM 687 CE LYS A 46 -8.202 -6.353 -4.238 1.00 0.00 C ATOM 688 NZ LYS A 46 -6.890 -6.847 -4.739 1.00 0.00 N ATOM 0 H LYS A 46 -3.646 -3.130 -2.073 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.110 -1.781 -2.861 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.062 -3.619 -4.450 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -5.615 -4.762 -3.199 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -7.762 -4.793 -2.261 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -8.191 -3.228 -2.922 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.362 -4.552 -4.393 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.836 -4.496 -5.253 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.334 -6.662 -3.201 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -9.006 -6.813 -4.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.948 -7.871 -4.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.650 -6.358 -5.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.154 -6.658 -4.029 1.00 0.00 H new ATOM 702 N ILE A 47 -6.812 -2.074 -0.517 1.00 0.00 N ATOM 703 CA ILE A 47 -7.215 -2.188 0.879 1.00 0.00 C ATOM 704 C ILE A 47 -8.674 -2.615 0.997 1.00 0.00 C ATOM 705 O ILE A 47 -9.437 -2.524 0.035 1.00 0.00 O ATOM 706 CB ILE A 47 -7.018 -0.860 1.632 1.00 0.00 C ATOM 707 CG1 ILE A 47 -5.676 -0.228 1.255 1.00 0.00 C ATOM 708 CG2 ILE A 47 -7.099 -1.086 3.135 1.00 0.00 C ATOM 709 CD1 ILE A 47 -5.355 1.024 2.041 1.00 0.00 C ATOM 0 H ILE A 47 -7.217 -1.278 -1.009 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.579 -2.949 1.330 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.815 -0.175 1.343 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -4.883 -0.959 1.412 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.683 0.012 0.192 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.958 -0.138 3.654 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.076 -1.497 3.389 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.321 -1.786 3.440 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.390 1.417 1.721 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.128 1.772 1.865 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.315 0.786 3.104 1.00 0.00 H new ATOM 721 N GLN A 48 -9.055 -3.079 2.183 1.00 0.00 N ATOM 722 CA GLN A 48 -10.424 -3.519 2.426 1.00 0.00 C ATOM 723 C GLN A 48 -11.416 -2.676 1.632 1.00 0.00 C ATOM 724 O GLN A 48 -11.963 -3.126 0.626 1.00 0.00 O ATOM 725 CB GLN A 48 -10.749 -3.440 3.919 1.00 0.00 C ATOM 726 CG GLN A 48 -9.872 -4.333 4.781 1.00 0.00 C ATOM 727 CD GLN A 48 -10.017 -5.803 4.436 1.00 0.00 C ATOM 728 OE1 GLN A 48 -11.125 -6.294 4.220 1.00 0.00 O ATOM 729 NE2 GLN A 48 -8.896 -6.512 4.383 1.00 0.00 N ATOM 0 H GLN A 48 -8.436 -3.160 2.990 1.00 0.00 H new ATOM 0 HA GLN A 48 -10.511 -4.554 2.096 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -10.640 -2.408 4.252 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -11.793 -3.715 4.070 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -8.830 -4.037 4.661 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -10.127 -4.183 5.830 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.999 -6.063 4.569 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.931 -7.506 4.156 1.00 0.00 H new ATOM 738 N ASP A 49 -11.644 -1.450 2.092 1.00 0.00 N ATOM 739 CA ASP A 49 -12.570 -0.543 1.424 1.00 0.00 C ATOM 740 C ASP A 49 -11.830 0.657 0.841 1.00 0.00 C ATOM 741 O ASP A 49 -12.448 1.626 0.401 1.00 0.00 O ATOM 742 CB ASP A 49 -13.646 -0.068 2.402 1.00 0.00 C ATOM 743 CG ASP A 49 -14.552 -1.195 2.857 1.00 0.00 C ATOM 744 OD1 ASP A 49 -15.106 -1.900 1.987 1.00 0.00 O ATOM 745 OD2 ASP A 49 -14.707 -1.372 4.083 1.00 0.00 O ATOM 0 H ASP A 49 -11.200 -1.062 2.924 1.00 0.00 H new ATOM 0 HA ASP A 49 -13.046 -1.086 0.607 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -13.169 0.384 3.271 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -14.247 0.708 1.928 1.00 0.00 H new ATOM 750 N ARG A 50 -10.502 0.585 0.842 1.00 0.00 N ATOM 751 CA ARG A 50 -9.678 1.666 0.315 1.00 0.00 C ATOM 752 C ARG A 50 -8.788 1.167 -0.820 1.00 0.00 C ATOM 753 O ARG A 50 -8.293 0.040 -0.784 1.00 0.00 O ATOM 754 CB ARG A 50 -8.816 2.267 1.427 1.00 0.00 C ATOM 755 CG ARG A 50 -9.497 3.397 2.182 1.00 0.00 C ATOM 756 CD ARG A 50 -10.516 2.866 3.179 1.00 0.00 C ATOM 757 NE ARG A 50 -9.910 1.961 4.151 1.00 0.00 N ATOM 758 CZ ARG A 50 -10.564 1.455 5.191 1.00 0.00 C ATOM 759 NH1 ARG A 50 -11.838 1.763 5.391 1.00 0.00 N ATOM 760 NH2 ARG A 50 -9.944 0.637 6.032 1.00 0.00 N ATOM 0 H ARG A 50 -9.975 -0.210 1.202 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.341 2.437 -0.078 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.547 1.480 2.132 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.887 2.638 0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.747 3.989 2.707 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -9.991 4.063 1.475 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -10.981 3.702 3.702 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -11.309 2.344 2.644 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.931 1.703 4.025 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -12.319 2.390 4.746 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -12.338 1.373 6.190 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -8.965 0.396 5.880 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -10.447 0.249 6.830 1.00 0.00 H new ATOM 774 N ILE A 51 -8.590 2.014 -1.824 1.00 0.00 N ATOM 775 CA ILE A 51 -7.759 1.659 -2.969 1.00 0.00 C ATOM 776 C ILE A 51 -7.102 2.895 -3.575 1.00 0.00 C ATOM 777 O ILE A 51 -7.525 4.022 -3.324 1.00 0.00 O ATOM 778 CB ILE A 51 -8.578 0.941 -4.058 1.00 0.00 C ATOM 779 CG1 ILE A 51 -9.295 -0.275 -3.468 1.00 0.00 C ATOM 780 CG2 ILE A 51 -7.677 0.524 -5.210 1.00 0.00 C ATOM 781 CD1 ILE A 51 -10.164 -1.007 -4.467 1.00 0.00 C ATOM 0 H ILE A 51 -8.993 2.950 -1.869 1.00 0.00 H new ATOM 0 HA ILE A 51 -6.987 0.983 -2.601 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.329 1.631 -4.442 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -8.553 -0.966 -3.069 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -9.912 0.048 -2.630 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.271 0.018 -5.971 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.208 1.407 -5.643 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -6.906 -0.153 -4.842 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -10.641 -1.857 -3.980 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -10.929 -0.331 -4.848 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -9.548 -1.361 -5.294 1.00 0.00 H new ATOM 793 N GLY A 52 -6.064 2.673 -4.376 1.00 0.00 N ATOM 794 CA GLY A 52 -5.366 3.778 -5.007 1.00 0.00 C ATOM 795 C GLY A 52 -3.860 3.606 -4.974 1.00 0.00 C ATOM 796 O GLY A 52 -3.356 2.565 -4.552 1.00 0.00 O ATOM 0 H GLY A 52 -5.694 1.749 -4.599 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.696 3.869 -6.042 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -5.634 4.707 -4.504 1.00 0.00 H new ATOM 800 N PHE A 53 -3.139 4.629 -5.422 1.00 0.00 N ATOM 801 CA PHE A 53 -1.682 4.585 -5.444 1.00 0.00 C ATOM 802 C PHE A 53 -1.101 5.155 -4.153 1.00 0.00 C ATOM 803 O PHE A 53 -1.751 5.937 -3.459 1.00 0.00 O ATOM 804 CB PHE A 53 -1.146 5.366 -6.646 1.00 0.00 C ATOM 805 CG PHE A 53 -2.027 5.279 -7.859 1.00 0.00 C ATOM 806 CD1 PHE A 53 -2.001 4.156 -8.671 1.00 0.00 C ATOM 807 CD2 PHE A 53 -2.882 6.319 -8.187 1.00 0.00 C ATOM 808 CE1 PHE A 53 -2.811 4.074 -9.788 1.00 0.00 C ATOM 809 CE2 PHE A 53 -3.694 6.242 -9.303 1.00 0.00 C ATOM 810 CZ PHE A 53 -3.659 5.117 -10.104 1.00 0.00 C ATOM 0 H PHE A 53 -3.540 5.498 -5.774 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.376 3.542 -5.530 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -1.029 6.413 -6.366 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.154 4.991 -6.900 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.341 3.336 -8.428 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -2.914 7.200 -7.563 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.781 3.194 -10.414 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -4.355 7.060 -9.548 1.00 0.00 H new ATOM 0 HZ PHE A 53 -4.294 5.053 -10.976 1.00 0.00 H new ATOM 820 N PHE A 54 0.127 4.758 -3.838 1.00 0.00 N ATOM 821 CA PHE A 54 0.796 5.227 -2.630 1.00 0.00 C ATOM 822 C PHE A 54 2.308 5.051 -2.743 1.00 0.00 C ATOM 823 O PHE A 54 2.806 4.176 -3.451 1.00 0.00 O ATOM 824 CB PHE A 54 0.274 4.472 -1.406 1.00 0.00 C ATOM 825 CG PHE A 54 0.490 2.988 -1.480 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.708 2.433 -1.123 1.00 0.00 C ATOM 827 CD2 PHE A 54 -0.526 2.147 -1.906 1.00 0.00 C ATOM 828 CE1 PHE A 54 1.910 1.067 -1.191 1.00 0.00 C ATOM 829 CE2 PHE A 54 -0.330 0.780 -1.976 1.00 0.00 C ATOM 830 CZ PHE A 54 0.889 0.240 -1.617 1.00 0.00 C ATOM 0 H PHE A 54 0.679 4.113 -4.402 1.00 0.00 H new ATOM 0 HA PHE A 54 0.578 6.289 -2.513 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.766 4.859 -0.514 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -0.792 4.671 -1.294 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.509 3.075 -0.788 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -1.482 2.564 -2.187 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.865 0.647 -0.911 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -1.129 0.136 -2.311 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.044 -0.828 -1.669 1.00 0.00 H new ATOM 840 N PRO A 55 3.057 5.904 -2.028 1.00 0.00 N ATOM 841 CA PRO A 55 4.522 5.864 -2.030 1.00 0.00 C ATOM 842 C PRO A 55 5.070 4.632 -1.318 1.00 0.00 C ATOM 843 O PRO A 55 4.574 4.243 -0.261 1.00 0.00 O ATOM 844 CB PRO A 55 4.913 7.136 -1.274 1.00 0.00 C ATOM 845 CG PRO A 55 3.743 7.432 -0.400 1.00 0.00 C ATOM 846 CD PRO A 55 2.531 6.972 -1.162 1.00 0.00 C ATOM 0 HA PRO A 55 4.926 5.811 -3.041 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.818 6.985 -0.686 1.00 0.00 H new ATOM 0 HB3 PRO A 55 5.113 7.959 -1.960 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.826 6.910 0.553 1.00 0.00 H new ATOM 0 HG3 PRO A 55 3.682 8.497 -0.176 1.00 0.00 H new ATOM 0 HD2 PRO A 55 1.753 6.601 -0.494 1.00 0.00 H new ATOM 0 HD3 PRO A 55 2.091 7.782 -1.745 1.00 0.00 H new ATOM 854 N ALA A 56 6.096 4.023 -1.903 1.00 0.00 N ATOM 855 CA ALA A 56 6.712 2.836 -1.323 1.00 0.00 C ATOM 856 C ALA A 56 7.456 3.178 -0.036 1.00 0.00 C ATOM 857 O ALA A 56 7.794 2.294 0.750 1.00 0.00 O ATOM 858 CB ALA A 56 7.656 2.188 -2.324 1.00 0.00 C ATOM 0 H ALA A 56 6.518 4.332 -2.778 1.00 0.00 H new ATOM 0 HA ALA A 56 5.920 2.129 -1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 56 8.109 1.303 -1.877 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.099 1.900 -3.216 1.00 0.00 H new ATOM 0 HB3 ALA A 56 8.438 2.896 -2.598 1.00 0.00 H new ATOM 864 N ASN A 57 7.710 4.466 0.171 1.00 0.00 N ATOM 865 CA ASN A 57 8.416 4.924 1.362 1.00 0.00 C ATOM 866 C ASN A 57 7.471 5.004 2.558 1.00 0.00 C ATOM 867 O ASN A 57 7.899 5.250 3.685 1.00 0.00 O ATOM 868 CB ASN A 57 9.052 6.292 1.109 1.00 0.00 C ATOM 869 CG ASN A 57 10.206 6.220 0.128 1.00 0.00 C ATOM 870 OD1 ASN A 57 10.177 6.850 -0.929 1.00 0.00 O ATOM 871 ND2 ASN A 57 11.230 5.449 0.475 1.00 0.00 N ATOM 0 H ASN A 57 7.438 5.211 -0.470 1.00 0.00 H new ATOM 0 HA ASN A 57 9.201 4.202 1.589 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.295 6.976 0.726 1.00 0.00 H new ATOM 0 HB3 ASN A 57 9.407 6.705 2.053 1.00 0.00 H new ATOM 0 HD21 ASN A 57 12.035 5.361 -0.145 1.00 0.00 H new ATOM 0 HD22 ASN A 57 11.211 4.945 1.361 1.00 0.00 H new ATOM 878 N PHE A 58 6.184 4.792 2.303 1.00 0.00 N ATOM 879 CA PHE A 58 5.178 4.840 3.358 1.00 0.00 C ATOM 880 C PHE A 58 4.860 3.439 3.870 1.00 0.00 C ATOM 881 O PHE A 58 4.524 3.254 5.040 1.00 0.00 O ATOM 882 CB PHE A 58 3.902 5.510 2.844 1.00 0.00 C ATOM 883 CG PHE A 58 3.897 7.002 3.014 1.00 0.00 C ATOM 884 CD1 PHE A 58 4.954 7.769 2.551 1.00 0.00 C ATOM 885 CD2 PHE A 58 2.836 7.639 3.637 1.00 0.00 C ATOM 886 CE1 PHE A 58 4.953 9.142 2.707 1.00 0.00 C ATOM 887 CE2 PHE A 58 2.829 9.012 3.796 1.00 0.00 C ATOM 888 CZ PHE A 58 3.889 9.764 3.329 1.00 0.00 C ATOM 0 H PHE A 58 5.813 4.585 1.376 1.00 0.00 H new ATOM 0 HA PHE A 58 5.581 5.426 4.184 1.00 0.00 H new ATOM 0 HB2 PHE A 58 3.777 5.273 1.788 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.044 5.090 3.369 1.00 0.00 H new ATOM 0 HD1 PHE A 58 5.789 7.288 2.062 1.00 0.00 H new ATOM 0 HD2 PHE A 58 2.004 7.055 4.003 1.00 0.00 H new ATOM 0 HE1 PHE A 58 5.784 9.728 2.343 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.996 9.496 4.285 1.00 0.00 H new ATOM 0 HZ PHE A 58 3.886 10.837 3.450 1.00 0.00 H new ATOM 898 N VAL A 59 4.968 2.453 2.985 1.00 0.00 N ATOM 899 CA VAL A 59 4.692 1.068 3.346 1.00 0.00 C ATOM 900 C VAL A 59 5.984 0.277 3.518 1.00 0.00 C ATOM 901 O VAL A 59 7.023 0.641 2.967 1.00 0.00 O ATOM 902 CB VAL A 59 3.816 0.374 2.285 1.00 0.00 C ATOM 903 CG1 VAL A 59 2.564 1.192 2.009 1.00 0.00 C ATOM 904 CG2 VAL A 59 4.608 0.148 1.006 1.00 0.00 C ATOM 0 H VAL A 59 5.245 2.588 2.013 1.00 0.00 H new ATOM 0 HA VAL A 59 4.153 1.090 4.293 1.00 0.00 H new ATOM 0 HB VAL A 59 3.508 -0.598 2.671 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.958 0.687 1.257 1.00 0.00 H new ATOM 0 HG12 VAL A 59 1.988 1.298 2.929 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.847 2.179 1.643 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.974 -0.343 0.268 1.00 0.00 H new ATOM 0 HG22 VAL A 59 4.947 1.107 0.613 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.472 -0.482 1.219 1.00 0.00 H new ATOM 914 N GLN A 60 5.912 -0.806 4.285 1.00 0.00 N ATOM 915 CA GLN A 60 7.077 -1.648 4.530 1.00 0.00 C ATOM 916 C GLN A 60 6.804 -3.089 4.112 1.00 0.00 C ATOM 917 O GLN A 60 5.872 -3.723 4.608 1.00 0.00 O ATOM 918 CB GLN A 60 7.468 -1.597 6.008 1.00 0.00 C ATOM 919 CG GLN A 60 8.853 -2.155 6.290 1.00 0.00 C ATOM 920 CD GLN A 60 9.941 -1.106 6.165 1.00 0.00 C ATOM 921 OE1 GLN A 60 9.811 -0.149 5.402 1.00 0.00 O ATOM 922 NE2 GLN A 60 11.021 -1.282 6.917 1.00 0.00 N ATOM 0 H GLN A 60 5.059 -1.121 4.747 1.00 0.00 H new ATOM 0 HA GLN A 60 7.903 -1.266 3.931 1.00 0.00 H new ATOM 0 HB2 GLN A 60 7.425 -0.563 6.351 1.00 0.00 H new ATOM 0 HB3 GLN A 60 6.735 -2.157 6.589 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.873 -2.576 7.295 1.00 0.00 H new ATOM 0 HG3 GLN A 60 9.059 -2.972 5.598 1.00 0.00 H new ATOM 0 HE21 GLN A 60 11.086 -2.091 7.535 1.00 0.00 H new ATOM 0 HE22 GLN A 60 11.786 -0.609 6.876 1.00 0.00 H new ATOM 931 N ARG A 61 7.622 -3.600 3.198 1.00 0.00 N ATOM 932 CA ARG A 61 7.468 -4.966 2.713 1.00 0.00 C ATOM 933 C ARG A 61 7.345 -5.946 3.877 1.00 0.00 C ATOM 934 O ARG A 61 8.154 -5.929 4.805 1.00 0.00 O ATOM 935 CB ARG A 61 8.655 -5.353 1.830 1.00 0.00 C ATOM 936 CG ARG A 61 8.535 -6.741 1.222 1.00 0.00 C ATOM 937 CD ARG A 61 9.451 -6.904 0.019 1.00 0.00 C ATOM 938 NE ARG A 61 10.782 -7.367 0.403 1.00 0.00 N ATOM 939 CZ ARG A 61 11.749 -6.557 0.821 1.00 0.00 C ATOM 940 NH1 ARG A 61 11.534 -5.252 0.908 1.00 0.00 N ATOM 941 NH2 ARG A 61 12.934 -7.053 1.153 1.00 0.00 N ATOM 0 H ARG A 61 8.398 -3.088 2.778 1.00 0.00 H new ATOM 0 HA ARG A 61 6.553 -5.014 2.122 1.00 0.00 H new ATOM 0 HB2 ARG A 61 8.754 -4.622 1.028 1.00 0.00 H new ATOM 0 HB3 ARG A 61 9.569 -5.303 2.422 1.00 0.00 H new ATOM 0 HG2 ARG A 61 8.782 -7.491 1.973 1.00 0.00 H new ATOM 0 HG3 ARG A 61 7.503 -6.920 0.921 1.00 0.00 H new ATOM 0 HD2 ARG A 61 9.008 -7.613 -0.680 1.00 0.00 H new ATOM 0 HD3 ARG A 61 9.535 -5.951 -0.504 1.00 0.00 H new ATOM 0 HE ARG A 61 10.980 -8.366 0.347 1.00 0.00 H new ATOM 0 HH11 ARG A 61 10.624 -4.867 0.654 1.00 0.00 H new ATOM 0 HH12 ARG A 61 12.278 -4.633 1.229 1.00 0.00 H new ATOM 0 HH21 ARG A 61 13.103 -8.057 1.087 1.00 0.00 H new ATOM 0 HH22 ARG A 61 13.676 -6.431 1.474 1.00 0.00 H new ATOM 955 N LEU A 62 6.327 -6.798 3.821 1.00 0.00 N ATOM 956 CA LEU A 62 6.097 -7.785 4.870 1.00 0.00 C ATOM 957 C LEU A 62 6.681 -9.139 4.481 1.00 0.00 C ATOM 958 O LEU A 62 6.202 -9.789 3.551 1.00 0.00 O ATOM 959 CB LEU A 62 4.600 -7.923 5.148 1.00 0.00 C ATOM 960 CG LEU A 62 3.990 -6.876 6.080 1.00 0.00 C ATOM 961 CD1 LEU A 62 2.477 -6.847 5.934 1.00 0.00 C ATOM 962 CD2 LEU A 62 4.383 -7.153 7.523 1.00 0.00 C ATOM 0 H LEU A 62 5.648 -6.825 3.060 1.00 0.00 H new ATOM 0 HA LEU A 62 6.598 -7.441 5.775 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.069 -7.886 4.197 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.420 -8.909 5.575 1.00 0.00 H new ATOM 0 HG LEU A 62 4.380 -5.897 5.800 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.061 -6.096 6.605 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.215 -6.599 4.905 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.068 -7.825 6.187 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.940 -6.398 8.172 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.023 -8.139 7.815 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.468 -7.121 7.617 1.00 0.00 H new