USER MOD reduce.3.24.130724 H: found=0, std=0, add=740, rem=0, adj=27 USER MOD reduce.3.24.130724 removed 743 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 53 SER OG : rot -80:sc= 0.11 USER MOD Set 1.2: A 64 LYS NZ :NH3+ 162:sc= 0.0452 (180deg=0) USER MOD Set 1.3: A 103 THR OG1 : rot -172:sc= 0.0674 USER MOD Set 2.1: A 65 HIS :FLIP no HD1:sc= 0.0224 F(o=-0.47,f=0.053) USER MOD Set 2.2: A 67 HIS : no HD1:sc= 0.031 K(o=0.053,f=-1.1) USER MOD Set 3.1: A 41 SER OG : rot 8:sc= 0.00802 USER MOD Set 3.2: A 48 THR OG1 : rot 180:sc= 0.00334 USER MOD Set 4.1: A 22 GLN :FLIP amide:sc= -0.98 F(o=-2!,f=-0.98) USER MOD Set 4.2: A 25 GLN : amide:sc= 0 X(o=-0.98,f=-0.99) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.879 K(o=-0.88,f=-4.1!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.51 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -142:sc= -0.518 (180deg=-2.32!) USER MOD Single : A 37 MET CE :methyl 175:sc= -0.218 (180deg=-0.298) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -134:sc= -0.193 (180deg=-0.95) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 HIS : no HD1:sc= -0.0382 X(o=-0.038,f=-0.21) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 ASN : amide:sc= -0.536 K(o=-0.54,f=-4.5!) USER MOD Single : A 74 ASN : amide:sc= 0.177 X(o=0.18,f=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 CYS SG : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= -0.0876 USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 94 HIS :FLIP no HE2:sc= -0.976 F(o=-2.3!,f=-0.98) USER MOD Single : A 95 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 96 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 97 ASN : amide:sc= -0.109 X(o=-0.11,f=-0.55) USER MOD Single : A 98 SER OG : rot 180:sc= 0 USER MOD Single : A 101 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 107 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 110 SER OG : rot -12:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 3.609 -11.494 -7.307 1.00 0.00 N ATOM 67 CA LEU A 8 2.940 -10.201 -7.400 1.00 0.00 C ATOM 68 C LEU A 8 3.917 -9.112 -7.832 1.00 0.00 C ATOM 69 O LEU A 8 3.913 -8.009 -7.285 1.00 0.00 O ATOM 70 CB LEU A 8 2.309 -9.833 -6.056 1.00 0.00 C ATOM 71 CG LEU A 8 1.451 -10.914 -5.398 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.382 -10.699 -3.895 1.00 0.00 C ATOM 73 CD2 LEU A 8 0.054 -10.924 -6.002 1.00 0.00 C ATOM 0 HA LEU A 8 2.156 -10.279 -8.153 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.107 -9.561 -5.365 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.693 -8.945 -6.198 1.00 0.00 H new ATOM 0 HG LEU A 8 1.914 -11.883 -5.584 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.767 -11.478 -3.444 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.387 -10.741 -3.475 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.942 -9.724 -3.687 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.544 -11.699 -5.523 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.417 -9.954 -5.846 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.121 -11.127 -7.071 1.00 0.00 H new ATOM 85 N ASP A 9 4.751 -9.429 -8.817 1.00 0.00 N ATOM 86 CA ASP A 9 5.731 -8.478 -9.325 1.00 0.00 C ATOM 87 C ASP A 9 5.182 -7.724 -10.532 1.00 0.00 C ATOM 88 O ASP A 9 5.367 -6.513 -10.658 1.00 0.00 O ATOM 89 CB ASP A 9 7.026 -9.199 -9.703 1.00 0.00 C ATOM 90 CG ASP A 9 7.996 -8.298 -10.441 1.00 0.00 C ATOM 91 OD1 ASP A 9 8.742 -7.554 -9.771 1.00 0.00 O ATOM 92 OD2 ASP A 9 8.010 -8.337 -11.690 1.00 0.00 O ATOM 0 H ASP A 9 4.767 -10.338 -9.279 1.00 0.00 H new ATOM 0 HA ASP A 9 5.944 -7.757 -8.536 1.00 0.00 H new ATOM 0 HB2 ASP A 9 7.503 -9.580 -8.800 1.00 0.00 H new ATOM 0 HB3 ASP A 9 6.790 -10.061 -10.326 1.00 0.00 H new ATOM 97 N ASP A 10 4.509 -8.448 -11.419 1.00 0.00 N ATOM 98 CA ASP A 10 3.933 -7.850 -12.618 1.00 0.00 C ATOM 99 C ASP A 10 3.411 -6.446 -12.326 1.00 0.00 C ATOM 100 O ASP A 10 3.617 -5.520 -13.111 1.00 0.00 O ATOM 101 CB ASP A 10 2.803 -8.726 -13.159 1.00 0.00 C ATOM 102 CG ASP A 10 1.855 -7.957 -14.059 1.00 0.00 C ATOM 103 OD1 ASP A 10 2.191 -7.764 -15.247 1.00 0.00 O ATOM 104 OD2 ASP A 10 0.777 -7.551 -13.577 1.00 0.00 O ATOM 0 H ASP A 10 4.349 -9.451 -11.330 1.00 0.00 H new ATOM 0 HA ASP A 10 4.717 -7.778 -13.372 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.229 -9.562 -13.714 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.244 -9.150 -12.325 1.00 0.00 H new ATOM 109 N TYR A 11 2.733 -6.297 -11.193 1.00 0.00 N ATOM 110 CA TYR A 11 2.177 -5.007 -10.799 1.00 0.00 C ATOM 111 C TYR A 11 3.277 -3.959 -10.662 1.00 0.00 C ATOM 112 O TYR A 11 4.453 -4.243 -10.894 1.00 0.00 O ATOM 113 CB TYR A 11 1.414 -5.137 -9.481 1.00 0.00 C ATOM 114 CG TYR A 11 0.358 -6.219 -9.498 1.00 0.00 C ATOM 115 CD1 TYR A 11 -0.918 -5.965 -9.985 1.00 0.00 C ATOM 116 CD2 TYR A 11 0.636 -7.497 -9.026 1.00 0.00 C ATOM 117 CE1 TYR A 11 -1.886 -6.950 -10.001 1.00 0.00 C ATOM 118 CE2 TYR A 11 -0.326 -8.488 -9.039 1.00 0.00 C ATOM 119 CZ TYR A 11 -1.586 -8.210 -9.528 1.00 0.00 C ATOM 120 OH TYR A 11 -2.546 -9.194 -9.543 1.00 0.00 O ATOM 0 H TYR A 11 2.555 -7.053 -10.532 1.00 0.00 H new ATOM 0 HA TYR A 11 1.487 -4.684 -11.579 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.123 -5.345 -8.679 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.941 -4.183 -9.249 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.157 -4.980 -10.358 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.621 -7.719 -8.643 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.873 -6.734 -10.382 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.093 -9.475 -8.668 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.171 -10.022 -9.176 1.00 0.00 H new ATOM 130 N ASP A 12 2.888 -2.748 -10.281 1.00 0.00 N ATOM 131 CA ASP A 12 3.840 -1.657 -10.110 1.00 0.00 C ATOM 132 C ASP A 12 3.798 -1.118 -8.683 1.00 0.00 C ATOM 133 O ASP A 12 4.650 -0.326 -8.283 1.00 0.00 O ATOM 134 CB ASP A 12 3.543 -0.531 -11.102 1.00 0.00 C ATOM 135 CG ASP A 12 4.020 -0.855 -12.504 1.00 0.00 C ATOM 136 OD1 ASP A 12 5.223 -0.668 -12.780 1.00 0.00 O ATOM 137 OD2 ASP A 12 3.189 -1.297 -13.325 1.00 0.00 O ATOM 0 H ASP A 12 1.919 -2.497 -10.084 1.00 0.00 H new ATOM 0 HA ASP A 12 4.839 -2.047 -10.304 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.470 -0.341 -11.121 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.023 0.386 -10.761 1.00 0.00 H new ATOM 142 N TRP A 13 2.800 -1.552 -7.922 1.00 0.00 N ATOM 143 CA TRP A 13 2.646 -1.112 -6.539 1.00 0.00 C ATOM 144 C TRP A 13 3.197 -2.154 -5.572 1.00 0.00 C ATOM 145 O TRP A 13 3.118 -1.988 -4.355 1.00 0.00 O ATOM 146 CB TRP A 13 1.173 -0.839 -6.231 1.00 0.00 C ATOM 147 CG TRP A 13 0.239 -1.814 -6.882 1.00 0.00 C ATOM 148 CD1 TRP A 13 -0.597 -1.569 -7.934 1.00 0.00 C ATOM 149 CD2 TRP A 13 0.044 -3.185 -6.521 1.00 0.00 C ATOM 150 NE1 TRP A 13 -1.299 -2.707 -8.250 1.00 0.00 N ATOM 151 CE2 TRP A 13 -0.924 -3.712 -7.399 1.00 0.00 C ATOM 152 CE3 TRP A 13 0.594 -4.019 -5.545 1.00 0.00 C ATOM 153 CZ2 TRP A 13 -1.351 -5.036 -7.325 1.00 0.00 C ATOM 154 CZ3 TRP A 13 0.168 -5.332 -5.473 1.00 0.00 C ATOM 155 CH2 TRP A 13 -0.796 -5.830 -6.359 1.00 0.00 C ATOM 0 H TRP A 13 2.085 -2.208 -8.238 1.00 0.00 H new ATOM 0 HA TRP A 13 3.213 -0.190 -6.411 1.00 0.00 H new ATOM 0 HB2 TRP A 13 1.023 -0.869 -5.152 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.921 0.169 -6.560 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -0.692 -0.621 -8.442 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.988 -2.790 -8.998 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.339 -3.645 -4.859 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -2.094 -5.422 -8.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.585 -5.985 -4.721 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.107 -6.861 -6.278 1.00 0.00 H new ATOM 166 N PHE A 14 3.754 -3.228 -6.121 1.00 0.00 N ATOM 167 CA PHE A 14 4.317 -4.298 -5.305 1.00 0.00 C ATOM 168 C PHE A 14 5.842 -4.266 -5.343 1.00 0.00 C ATOM 169 O PHE A 14 6.460 -4.738 -6.297 1.00 0.00 O ATOM 170 CB PHE A 14 3.812 -5.658 -5.791 1.00 0.00 C ATOM 171 CG PHE A 14 4.344 -6.815 -4.993 1.00 0.00 C ATOM 172 CD1 PHE A 14 3.666 -7.271 -3.875 1.00 0.00 C ATOM 173 CD2 PHE A 14 5.521 -7.444 -5.362 1.00 0.00 C ATOM 174 CE1 PHE A 14 4.151 -8.335 -3.138 1.00 0.00 C ATOM 175 CE2 PHE A 14 6.012 -8.510 -4.629 1.00 0.00 C ATOM 176 CZ PHE A 14 5.326 -8.955 -3.516 1.00 0.00 C ATOM 0 H PHE A 14 3.828 -3.381 -7.127 1.00 0.00 H new ATOM 0 HA PHE A 14 3.993 -4.145 -4.275 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.723 -5.668 -5.749 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.092 -5.788 -6.836 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.747 -6.789 -3.575 1.00 0.00 H new ATOM 0 HD2 PHE A 14 6.062 -7.099 -6.231 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.612 -8.681 -2.268 1.00 0.00 H new ATOM 0 HE2 PHE A 14 6.931 -8.993 -4.927 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.708 -9.786 -2.942 1.00 0.00 H new ATOM 186 N ALA A 15 6.442 -3.705 -4.298 1.00 0.00 N ATOM 187 CA ALA A 15 7.895 -3.612 -4.211 1.00 0.00 C ATOM 188 C ALA A 15 8.509 -4.954 -3.831 1.00 0.00 C ATOM 189 O ALA A 15 9.476 -5.402 -4.444 1.00 0.00 O ATOM 190 CB ALA A 15 8.295 -2.541 -3.206 1.00 0.00 C ATOM 0 H ALA A 15 5.945 -3.308 -3.500 1.00 0.00 H new ATOM 0 HA ALA A 15 8.277 -3.334 -5.193 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.382 -2.482 -3.151 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.895 -1.578 -3.522 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.895 -2.796 -2.224 1.00 0.00 H new ATOM 196 N GLY A 16 7.941 -5.592 -2.811 1.00 0.00 N ATOM 197 CA GLY A 16 8.447 -6.876 -2.365 1.00 0.00 C ATOM 198 C GLY A 16 9.282 -6.765 -1.105 1.00 0.00 C ATOM 199 O GLY A 16 9.116 -5.830 -0.323 1.00 0.00 O ATOM 0 H GLY A 16 7.140 -5.242 -2.286 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.610 -7.550 -2.184 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.049 -7.321 -3.158 1.00 0.00 H new ATOM 203 N ASN A 17 10.182 -7.723 -0.907 1.00 0.00 N ATOM 204 CA ASN A 17 11.045 -7.730 0.269 1.00 0.00 C ATOM 205 C ASN A 17 11.931 -6.487 0.300 1.00 0.00 C ATOM 206 O ASN A 17 12.846 -6.345 -0.511 1.00 0.00 O ATOM 207 CB ASN A 17 11.914 -8.989 0.282 1.00 0.00 C ATOM 208 CG ASN A 17 12.920 -9.010 -0.852 1.00 0.00 C ATOM 209 OD1 ASN A 17 12.630 -8.564 -1.962 1.00 0.00 O ATOM 210 ND2 ASN A 17 14.110 -9.530 -0.577 1.00 0.00 N ATOM 0 H ASN A 17 10.333 -8.504 -1.545 1.00 0.00 H new ATOM 0 HA ASN A 17 10.410 -7.725 1.155 1.00 0.00 H new ATOM 0 HB2 ASN A 17 12.442 -9.053 1.233 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.275 -9.869 0.213 1.00 0.00 H new ATOM 0 HD21 ASN A 17 14.828 -9.571 -1.300 1.00 0.00 H new ATOM 0 HD22 ASN A 17 14.306 -9.888 0.358 1.00 0.00 H new ATOM 217 N ILE A 18 11.652 -5.593 1.243 1.00 0.00 N ATOM 218 CA ILE A 18 12.423 -4.364 1.381 1.00 0.00 C ATOM 219 C ILE A 18 12.760 -4.089 2.843 1.00 0.00 C ATOM 220 O ILE A 18 12.221 -4.727 3.745 1.00 0.00 O ATOM 221 CB ILE A 18 11.665 -3.155 0.803 1.00 0.00 C ATOM 222 CG1 ILE A 18 10.249 -3.089 1.381 1.00 0.00 C ATOM 223 CG2 ILE A 18 11.620 -3.234 -0.716 1.00 0.00 C ATOM 224 CD1 ILE A 18 9.479 -1.860 0.954 1.00 0.00 C ATOM 0 H ILE A 18 10.898 -5.697 1.922 1.00 0.00 H new ATOM 0 HA ILE A 18 13.346 -4.505 0.818 1.00 0.00 H new ATOM 0 HB ILE A 18 12.195 -2.245 1.084 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.698 -3.978 1.074 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.308 -3.111 2.469 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.081 -2.372 -1.109 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.636 -3.237 -1.110 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.111 -4.149 -1.018 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.485 -1.880 1.401 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.008 -0.966 1.285 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.388 -1.847 -0.132 1.00 0.00 H new ATOM 236 N SER A 19 13.655 -3.131 3.067 1.00 0.00 N ATOM 237 CA SER A 19 14.065 -2.771 4.420 1.00 0.00 C ATOM 238 C SER A 19 13.334 -1.518 4.893 1.00 0.00 C ATOM 239 O SER A 19 12.616 -0.878 4.126 1.00 0.00 O ATOM 240 CB SER A 19 15.577 -2.543 4.473 1.00 0.00 C ATOM 241 OG SER A 19 16.281 -3.766 4.337 1.00 0.00 O ATOM 0 H SER A 19 14.109 -2.591 2.330 1.00 0.00 H new ATOM 0 HA SER A 19 13.805 -3.595 5.084 1.00 0.00 H new ATOM 0 HB2 SER A 19 15.873 -1.859 3.678 1.00 0.00 H new ATOM 0 HB3 SER A 19 15.844 -2.069 5.418 1.00 0.00 H new ATOM 0 HG SER A 19 17.245 -3.594 4.372 1.00 0.00 H new ATOM 247 N ARG A 20 13.522 -1.176 6.164 1.00 0.00 N ATOM 248 CA ARG A 20 12.880 -0.002 6.742 1.00 0.00 C ATOM 249 C ARG A 20 13.407 1.277 6.099 1.00 0.00 C ATOM 250 O ARG A 20 12.678 2.259 5.959 1.00 0.00 O ATOM 251 CB ARG A 20 13.114 0.041 8.254 1.00 0.00 C ATOM 252 CG ARG A 20 12.682 1.347 8.900 1.00 0.00 C ATOM 253 CD ARG A 20 13.442 1.608 10.191 1.00 0.00 C ATOM 254 NE ARG A 20 13.438 3.023 10.553 1.00 0.00 N ATOM 255 CZ ARG A 20 14.200 3.539 11.510 1.00 0.00 C ATOM 256 NH1 ARG A 20 15.024 2.761 12.198 1.00 0.00 N ATOM 257 NH2 ARG A 20 14.138 4.836 11.782 1.00 0.00 N ATOM 0 H ARG A 20 14.114 -1.695 6.812 1.00 0.00 H new ATOM 0 HA ARG A 20 11.810 -0.072 6.548 1.00 0.00 H new ATOM 0 HB2 ARG A 20 12.572 -0.782 8.721 1.00 0.00 H new ATOM 0 HB3 ARG A 20 14.173 -0.121 8.454 1.00 0.00 H new ATOM 0 HG2 ARG A 20 12.849 2.170 8.205 1.00 0.00 H new ATOM 0 HG3 ARG A 20 11.612 1.316 9.106 1.00 0.00 H new ATOM 0 HD2 ARG A 20 12.996 1.026 10.998 1.00 0.00 H new ATOM 0 HD3 ARG A 20 14.471 1.265 10.082 1.00 0.00 H new ATOM 0 HE ARG A 20 12.815 3.649 10.042 1.00 0.00 H new ATOM 0 HH11 ARG A 20 15.074 1.763 11.993 1.00 0.00 H new ATOM 0 HH12 ARG A 20 15.608 3.160 12.933 1.00 0.00 H new ATOM 0 HH21 ARG A 20 13.504 5.438 11.256 1.00 0.00 H new ATOM 0 HH22 ARG A 20 14.724 5.231 12.517 1.00 0.00 H new ATOM 271 N SER A 21 14.678 1.258 5.710 1.00 0.00 N ATOM 272 CA SER A 21 15.304 2.418 5.086 1.00 0.00 C ATOM 273 C SER A 21 14.983 2.472 3.595 1.00 0.00 C ATOM 274 O SER A 21 14.688 3.535 3.051 1.00 0.00 O ATOM 275 CB SER A 21 16.820 2.379 5.292 1.00 0.00 C ATOM 276 OG SER A 21 17.159 2.669 6.637 1.00 0.00 O ATOM 0 H SER A 21 15.294 0.452 5.816 1.00 0.00 H new ATOM 0 HA SER A 21 14.903 3.315 5.559 1.00 0.00 H new ATOM 0 HB2 SER A 21 17.202 1.395 5.022 1.00 0.00 H new ATOM 0 HB3 SER A 21 17.299 3.100 4.629 1.00 0.00 H new ATOM 0 HG SER A 21 18.133 2.636 6.743 1.00 0.00 H new ATOM 282 N GLN A 22 15.044 1.315 2.942 1.00 0.00 N ATOM 283 CA GLN A 22 14.761 1.230 1.514 1.00 0.00 C ATOM 284 C GLN A 22 13.331 1.671 1.214 1.00 0.00 C ATOM 285 O GLN A 22 13.109 2.637 0.486 1.00 0.00 O ATOM 286 CB GLN A 22 14.983 -0.198 1.013 1.00 0.00 C ATOM 287 CG GLN A 22 16.403 -0.464 0.542 1.00 0.00 C ATOM 288 CD GLN A 22 17.419 -0.351 1.661 1.00 0.00 C ATOM 289 OE1 GLN A 22 17.651 -1.453 2.365 1.00 0.00 O flip ATOM 290 NE2 GLN A 22 17.990 0.716 1.893 1.00 0.00 N flip ATOM 0 H GLN A 22 15.286 0.426 3.378 1.00 0.00 H new ATOM 0 HA GLN A 22 15.445 1.901 0.993 1.00 0.00 H new ATOM 0 HB2 GLN A 22 14.738 -0.897 1.813 1.00 0.00 H new ATOM 0 HB3 GLN A 22 14.294 -0.397 0.193 1.00 0.00 H new ATOM 0 HG2 GLN A 22 16.457 -1.462 0.107 1.00 0.00 H new ATOM 0 HG3 GLN A 22 16.658 0.242 -0.248 1.00 0.00 H new ATOM 0 HE21 GLN A 22 17.782 1.539 1.328 1.00 0.00 H new ATOM 0 HE22 GLN A 22 18.670 0.776 2.650 1.00 0.00 H new ATOM 299 N SER A 23 12.366 0.955 1.782 1.00 0.00 N ATOM 300 CA SER A 23 10.958 1.269 1.572 1.00 0.00 C ATOM 301 C SER A 23 10.745 2.777 1.482 1.00 0.00 C ATOM 302 O SER A 23 10.286 3.289 0.461 1.00 0.00 O ATOM 303 CB SER A 23 10.110 0.691 2.708 1.00 0.00 C ATOM 304 OG SER A 23 10.172 1.513 3.860 1.00 0.00 O ATOM 0 H SER A 23 12.534 0.154 2.391 1.00 0.00 H new ATOM 0 HA SER A 23 10.648 0.818 0.629 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.075 0.596 2.381 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.460 -0.312 2.954 1.00 0.00 H new ATOM 0 HG SER A 23 9.621 1.123 4.570 1.00 0.00 H new ATOM 310 N GLU A 24 11.083 3.482 2.556 1.00 0.00 N ATOM 311 CA GLU A 24 10.929 4.932 2.599 1.00 0.00 C ATOM 312 C GLU A 24 11.840 5.605 1.576 1.00 0.00 C ATOM 313 O GLU A 24 11.389 6.415 0.767 1.00 0.00 O ATOM 314 CB GLU A 24 11.239 5.460 4.000 1.00 0.00 C ATOM 315 CG GLU A 24 10.551 4.682 5.110 1.00 0.00 C ATOM 316 CD GLU A 24 10.814 5.268 6.483 1.00 0.00 C ATOM 317 OE1 GLU A 24 11.990 5.289 6.904 1.00 0.00 O ATOM 318 OE2 GLU A 24 9.845 5.706 7.137 1.00 0.00 O ATOM 0 H GLU A 24 11.465 3.073 3.409 1.00 0.00 H new ATOM 0 HA GLU A 24 9.894 5.169 2.351 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.317 5.429 4.160 1.00 0.00 H new ATOM 0 HB3 GLU A 24 10.937 6.506 4.060 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.477 4.666 4.926 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.893 3.647 5.089 1.00 0.00 H new ATOM 325 N GLN A 25 13.124 5.265 1.621 1.00 0.00 N ATOM 326 CA GLN A 25 14.098 5.837 0.700 1.00 0.00 C ATOM 327 C GLN A 25 13.582 5.794 -0.735 1.00 0.00 C ATOM 328 O GLN A 25 14.033 6.556 -1.591 1.00 0.00 O ATOM 329 CB GLN A 25 15.428 5.088 0.799 1.00 0.00 C ATOM 330 CG GLN A 25 16.507 5.638 -0.118 1.00 0.00 C ATOM 331 CD GLN A 25 17.904 5.243 0.321 1.00 0.00 C ATOM 332 OE1 GLN A 25 18.161 4.082 0.641 1.00 0.00 O ATOM 333 NE2 GLN A 25 18.814 6.209 0.337 1.00 0.00 N ATOM 0 H GLN A 25 13.514 4.596 2.285 1.00 0.00 H new ATOM 0 HA GLN A 25 14.255 6.879 0.979 1.00 0.00 H new ATOM 0 HB2 GLN A 25 15.783 5.130 1.829 1.00 0.00 H new ATOM 0 HB3 GLN A 25 15.262 4.037 0.561 1.00 0.00 H new ATOM 0 HG2 GLN A 25 16.334 5.279 -1.132 1.00 0.00 H new ATOM 0 HG3 GLN A 25 16.434 6.725 -0.148 1.00 0.00 H new ATOM 0 HE21 GLN A 25 18.556 7.157 0.064 1.00 0.00 H new ATOM 0 HE22 GLN A 25 19.771 6.003 0.623 1.00 0.00 H new ATOM 342 N LEU A 26 12.636 4.897 -0.991 1.00 0.00 N ATOM 343 CA LEU A 26 12.059 4.753 -2.323 1.00 0.00 C ATOM 344 C LEU A 26 10.883 5.707 -2.512 1.00 0.00 C ATOM 345 O LEU A 26 10.912 6.579 -3.381 1.00 0.00 O ATOM 346 CB LEU A 26 11.602 3.311 -2.550 1.00 0.00 C ATOM 347 CG LEU A 26 12.713 2.271 -2.698 1.00 0.00 C ATOM 348 CD1 LEU A 26 12.201 0.887 -2.332 1.00 0.00 C ATOM 349 CD2 LEU A 26 13.265 2.279 -4.116 1.00 0.00 C ATOM 0 H LEU A 26 12.252 4.259 -0.294 1.00 0.00 H new ATOM 0 HA LEU A 26 12.828 5.003 -3.054 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.965 3.017 -1.716 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.984 3.284 -3.448 1.00 0.00 H new ATOM 0 HG LEU A 26 13.520 2.530 -2.013 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.006 0.160 -2.443 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.854 0.889 -1.299 1.00 0.00 H new ATOM 0 HD13 LEU A 26 11.376 0.618 -2.991 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.055 1.533 -4.203 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.465 2.045 -4.819 1.00 0.00 H new ATOM 0 HD23 LEU A 26 13.671 3.265 -4.343 1.00 0.00 H new ATOM 361 N LEU A 27 9.852 5.536 -1.692 1.00 0.00 N ATOM 362 CA LEU A 27 8.666 6.383 -1.768 1.00 0.00 C ATOM 363 C LEU A 27 9.053 7.843 -1.979 1.00 0.00 C ATOM 364 O LEU A 27 8.439 8.549 -2.779 1.00 0.00 O ATOM 365 CB LEU A 27 7.833 6.243 -0.493 1.00 0.00 C ATOM 366 CG LEU A 27 6.852 5.070 -0.456 1.00 0.00 C ATOM 367 CD1 LEU A 27 6.361 4.830 0.962 1.00 0.00 C ATOM 368 CD2 LEU A 27 5.681 5.328 -1.392 1.00 0.00 C ATOM 0 H LEU A 27 9.813 4.819 -0.967 1.00 0.00 H new ATOM 0 HA LEU A 27 8.071 6.057 -2.621 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.514 6.148 0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.271 7.165 -0.347 1.00 0.00 H new ATOM 0 HG LEU A 27 7.372 4.174 -0.794 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.664 3.992 0.969 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.209 4.602 1.607 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.857 5.724 1.329 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.992 4.484 -1.354 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.161 6.235 -1.083 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.049 5.450 -2.411 1.00 0.00 H new ATOM 380 N ARG A 28 10.076 8.289 -1.257 1.00 0.00 N ATOM 381 CA ARG A 28 10.545 9.666 -1.366 1.00 0.00 C ATOM 382 C ARG A 28 11.312 9.877 -2.668 1.00 0.00 C ATOM 383 O ARG A 28 10.987 10.766 -3.453 1.00 0.00 O ATOM 384 CB ARG A 28 11.436 10.019 -0.174 1.00 0.00 C ATOM 385 CG ARG A 28 10.798 9.718 1.173 1.00 0.00 C ATOM 386 CD ARG A 28 11.710 10.117 2.323 1.00 0.00 C ATOM 387 NE ARG A 28 11.599 11.539 2.641 1.00 0.00 N ATOM 388 CZ ARG A 28 12.239 12.117 3.652 1.00 0.00 C ATOM 389 NH1 ARG A 28 13.031 11.400 4.436 1.00 0.00 N ATOM 390 NH2 ARG A 28 12.087 13.416 3.878 1.00 0.00 N ATOM 0 H ARG A 28 10.596 7.718 -0.591 1.00 0.00 H new ATOM 0 HA ARG A 28 9.674 10.322 -1.367 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.372 9.467 -0.255 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.686 11.079 -0.219 1.00 0.00 H new ATOM 0 HG2 ARG A 28 9.851 10.252 1.256 1.00 0.00 H new ATOM 0 HG3 ARG A 28 10.571 8.654 1.240 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.460 9.528 3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 28 12.743 9.883 2.065 1.00 0.00 H new ATOM 0 HE ARG A 28 10.998 12.119 2.056 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.151 10.402 4.264 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.521 11.846 5.211 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.479 13.971 3.276 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.578 13.860 4.654 1.00 0.00 H new ATOM 404 N GLN A 29 12.332 9.053 -2.888 1.00 0.00 N ATOM 405 CA GLN A 29 13.145 9.151 -4.094 1.00 0.00 C ATOM 406 C GLN A 29 12.267 9.235 -5.339 1.00 0.00 C ATOM 407 O GLN A 29 12.617 9.899 -6.315 1.00 0.00 O ATOM 408 CB GLN A 29 14.086 7.950 -4.199 1.00 0.00 C ATOM 409 CG GLN A 29 15.329 8.072 -3.331 1.00 0.00 C ATOM 410 CD GLN A 29 16.388 8.962 -3.951 1.00 0.00 C ATOM 411 OE1 GLN A 29 16.963 8.632 -4.989 1.00 0.00 O ATOM 412 NE2 GLN A 29 16.651 10.098 -3.316 1.00 0.00 N ATOM 0 H GLN A 29 12.614 8.311 -2.247 1.00 0.00 H new ATOM 0 HA GLN A 29 13.738 10.064 -4.028 1.00 0.00 H new ATOM 0 HB2 GLN A 29 13.543 7.048 -3.917 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.390 7.827 -5.239 1.00 0.00 H new ATOM 0 HG2 GLN A 29 15.049 8.472 -2.356 1.00 0.00 H new ATOM 0 HG3 GLN A 29 15.748 7.080 -3.161 1.00 0.00 H new ATOM 0 HE21 GLN A 29 16.150 10.331 -2.459 1.00 0.00 H new ATOM 0 HE22 GLN A 29 17.354 10.738 -3.686 1.00 0.00 H new ATOM 421 N LYS A 30 11.125 8.557 -5.297 1.00 0.00 N ATOM 422 CA LYS A 30 10.196 8.554 -6.419 1.00 0.00 C ATOM 423 C LYS A 30 10.038 9.956 -6.999 1.00 0.00 C ATOM 424 O LYS A 30 10.362 10.199 -8.162 1.00 0.00 O ATOM 425 CB LYS A 30 8.833 8.016 -5.979 1.00 0.00 C ATOM 426 CG LYS A 30 8.057 7.335 -7.093 1.00 0.00 C ATOM 427 CD LYS A 30 8.584 5.934 -7.362 1.00 0.00 C ATOM 428 CE LYS A 30 7.810 5.254 -8.481 1.00 0.00 C ATOM 429 NZ LYS A 30 8.379 5.568 -9.820 1.00 0.00 N ATOM 0 H LYS A 30 10.821 8.002 -4.497 1.00 0.00 H new ATOM 0 HA LYS A 30 10.603 7.904 -7.193 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.978 7.307 -5.163 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.238 8.839 -5.584 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.002 7.283 -6.824 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.125 7.932 -8.003 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.640 5.986 -7.628 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.513 5.336 -6.453 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.820 4.175 -8.326 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.768 5.571 -8.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.823 5.086 -10.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.346 6.595 -9.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.366 5.243 -9.863 1.00 0.00 H new ATOM 443 N GLY A 31 9.539 10.877 -6.180 1.00 0.00 N ATOM 444 CA GLY A 31 9.349 12.244 -6.629 1.00 0.00 C ATOM 445 C GLY A 31 7.911 12.534 -7.010 1.00 0.00 C ATOM 446 O GLY A 31 7.630 13.502 -7.718 1.00 0.00 O ATOM 0 H GLY A 31 9.263 10.701 -5.214 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.658 12.929 -5.839 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.994 12.435 -7.486 1.00 0.00 H new ATOM 450 N LYS A 32 6.995 11.693 -6.542 1.00 0.00 N ATOM 451 CA LYS A 32 5.577 11.863 -6.838 1.00 0.00 C ATOM 452 C LYS A 32 4.747 11.833 -5.559 1.00 0.00 C ATOM 453 O LYS A 32 5.139 11.215 -4.569 1.00 0.00 O ATOM 454 CB LYS A 32 5.100 10.767 -7.793 1.00 0.00 C ATOM 455 CG LYS A 32 5.724 9.409 -7.521 1.00 0.00 C ATOM 456 CD LYS A 32 4.817 8.278 -7.977 1.00 0.00 C ATOM 457 CE LYS A 32 4.923 8.048 -9.476 1.00 0.00 C ATOM 458 NZ LYS A 32 4.296 9.153 -10.253 1.00 0.00 N ATOM 0 H LYS A 32 7.209 10.886 -5.956 1.00 0.00 H new ATOM 0 HA LYS A 32 5.445 12.835 -7.314 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.016 10.680 -7.721 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.328 11.064 -8.817 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.682 9.338 -8.035 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.926 9.307 -6.455 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.081 7.362 -7.448 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.785 8.510 -7.716 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.972 7.957 -9.756 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.442 7.105 -9.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.811 8.761 -11.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.607 9.651 -9.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.031 9.820 -10.563 1.00 0.00 H new ATOM 472 N GLU A 33 3.600 12.504 -5.588 1.00 0.00 N ATOM 473 CA GLU A 33 2.716 12.552 -4.429 1.00 0.00 C ATOM 474 C GLU A 33 1.715 11.400 -4.458 1.00 0.00 C ATOM 475 O GLU A 33 1.442 10.828 -5.513 1.00 0.00 O ATOM 476 CB GLU A 33 1.969 13.888 -4.385 1.00 0.00 C ATOM 477 CG GLU A 33 2.850 15.065 -3.999 1.00 0.00 C ATOM 478 CD GLU A 33 2.932 15.263 -2.498 1.00 0.00 C ATOM 479 OE1 GLU A 33 3.360 14.321 -1.798 1.00 0.00 O ATOM 480 OE2 GLU A 33 2.569 16.360 -2.023 1.00 0.00 O ATOM 0 H GLU A 33 3.261 13.021 -6.400 1.00 0.00 H new ATOM 0 HA GLU A 33 3.329 12.455 -3.533 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.528 14.080 -5.363 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.147 13.812 -3.674 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.853 14.910 -4.397 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.461 15.972 -4.461 1.00 0.00 H new ATOM 487 N GLY A 34 1.174 11.064 -3.292 1.00 0.00 N ATOM 488 CA GLY A 34 0.211 9.981 -3.205 1.00 0.00 C ATOM 489 C GLY A 34 0.780 8.661 -3.685 1.00 0.00 C ATOM 490 O GLY A 34 0.039 7.783 -4.127 1.00 0.00 O ATOM 0 H GLY A 34 1.385 11.522 -2.405 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.121 9.876 -2.172 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.668 10.232 -3.799 1.00 0.00 H new ATOM 494 N ALA A 35 2.098 8.519 -3.599 1.00 0.00 N ATOM 495 CA ALA A 35 2.765 7.296 -4.027 1.00 0.00 C ATOM 496 C ALA A 35 2.584 6.184 -3.001 1.00 0.00 C ATOM 497 O ALA A 35 2.862 6.368 -1.815 1.00 0.00 O ATOM 498 CB ALA A 35 4.244 7.559 -4.269 1.00 0.00 C ATOM 0 H ALA A 35 2.726 9.237 -3.236 1.00 0.00 H new ATOM 0 HA ALA A 35 2.308 6.970 -4.961 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.730 6.637 -4.588 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.357 8.316 -5.045 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.706 7.913 -3.347 1.00 0.00 H new ATOM 504 N PHE A 36 2.117 5.029 -3.463 1.00 0.00 N ATOM 505 CA PHE A 36 1.897 3.886 -2.583 1.00 0.00 C ATOM 506 C PHE A 36 2.635 2.653 -3.099 1.00 0.00 C ATOM 507 O PHE A 36 3.027 2.595 -4.263 1.00 0.00 O ATOM 508 CB PHE A 36 0.401 3.587 -2.465 1.00 0.00 C ATOM 509 CG PHE A 36 -0.131 2.741 -3.586 1.00 0.00 C ATOM 510 CD1 PHE A 36 -0.307 3.275 -4.852 1.00 0.00 C ATOM 511 CD2 PHE A 36 -0.456 1.411 -3.373 1.00 0.00 C ATOM 512 CE1 PHE A 36 -0.797 2.498 -5.885 1.00 0.00 C ATOM 513 CE2 PHE A 36 -0.947 0.629 -4.402 1.00 0.00 C ATOM 514 CZ PHE A 36 -1.117 1.173 -5.660 1.00 0.00 C ATOM 0 H PHE A 36 1.883 4.859 -4.441 1.00 0.00 H new ATOM 0 HA PHE A 36 2.289 4.137 -1.597 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.213 3.081 -1.518 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.149 4.528 -2.438 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.059 4.310 -5.034 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -0.324 0.980 -2.391 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -0.930 2.927 -6.867 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.197 -0.406 -4.222 1.00 0.00 H new ATOM 0 HZ PHE A 36 -1.499 0.564 -6.466 1.00 0.00 H new ATOM 524 N MET A 37 2.818 1.672 -2.222 1.00 0.00 N ATOM 525 CA MET A 37 3.507 0.440 -2.588 1.00 0.00 C ATOM 526 C MET A 37 3.009 -0.732 -1.748 1.00 0.00 C ATOM 527 O MET A 37 2.101 -0.581 -0.931 1.00 0.00 O ATOM 528 CB MET A 37 5.018 0.604 -2.411 1.00 0.00 C ATOM 529 CG MET A 37 5.426 0.999 -1.001 1.00 0.00 C ATOM 530 SD MET A 37 7.074 0.414 -0.563 1.00 0.00 S ATOM 531 CE MET A 37 8.029 1.026 -1.950 1.00 0.00 C ATOM 0 H MET A 37 2.499 1.706 -1.254 1.00 0.00 H new ATOM 0 HA MET A 37 3.292 0.230 -3.636 1.00 0.00 H new ATOM 0 HB2 MET A 37 5.510 -0.333 -2.674 1.00 0.00 H new ATOM 0 HB3 MET A 37 5.377 1.360 -3.109 1.00 0.00 H new ATOM 0 HG2 MET A 37 5.394 2.085 -0.909 1.00 0.00 H new ATOM 0 HG3 MET A 37 4.702 0.597 -0.292 1.00 0.00 H new ATOM 0 HE1 MET A 37 9.086 0.821 -1.782 1.00 0.00 H new ATOM 0 HE2 MET A 37 7.704 0.528 -2.864 1.00 0.00 H new ATOM 0 HE3 MET A 37 7.879 2.101 -2.049 1.00 0.00 H new ATOM 541 N VAL A 38 3.610 -1.900 -1.954 1.00 0.00 N ATOM 542 CA VAL A 38 3.227 -3.097 -1.215 1.00 0.00 C ATOM 543 C VAL A 38 4.412 -4.044 -1.054 1.00 0.00 C ATOM 544 O VAL A 38 4.929 -4.581 -2.034 1.00 0.00 O ATOM 545 CB VAL A 38 2.078 -3.845 -1.916 1.00 0.00 C ATOM 546 CG1 VAL A 38 1.853 -5.203 -1.269 1.00 0.00 C ATOM 547 CG2 VAL A 38 0.805 -3.013 -1.885 1.00 0.00 C ATOM 0 H VAL A 38 4.364 -2.042 -2.626 1.00 0.00 H new ATOM 0 HA VAL A 38 2.890 -2.769 -0.232 1.00 0.00 H new ATOM 0 HB VAL A 38 2.354 -4.007 -2.958 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.037 -5.717 -1.777 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.763 -5.799 -1.347 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.598 -5.067 -0.218 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.003 -3.556 -2.385 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.522 -2.819 -0.850 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.976 -2.067 -2.398 1.00 0.00 H new ATOM 557 N ARG A 39 4.835 -4.245 0.189 1.00 0.00 N ATOM 558 CA ARG A 39 5.959 -5.128 0.480 1.00 0.00 C ATOM 559 C ARG A 39 5.495 -6.368 1.239 1.00 0.00 C ATOM 560 O ARG A 39 4.356 -6.434 1.701 1.00 0.00 O ATOM 561 CB ARG A 39 7.020 -4.385 1.295 1.00 0.00 C ATOM 562 CG ARG A 39 6.546 -3.973 2.679 1.00 0.00 C ATOM 563 CD ARG A 39 7.710 -3.556 3.564 1.00 0.00 C ATOM 564 NE ARG A 39 7.411 -3.732 4.983 1.00 0.00 N ATOM 565 CZ ARG A 39 8.121 -3.180 5.959 1.00 0.00 C ATOM 566 NH1 ARG A 39 9.167 -2.417 5.672 1.00 0.00 N ATOM 567 NH2 ARG A 39 7.785 -3.387 7.225 1.00 0.00 N ATOM 0 H ARG A 39 4.417 -3.809 1.011 1.00 0.00 H new ATOM 0 HA ARG A 39 6.394 -5.446 -0.468 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.900 -5.021 1.396 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.330 -3.496 0.747 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.839 -3.148 2.592 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.012 -4.802 3.144 1.00 0.00 H new ATOM 0 HD2 ARG A 39 8.591 -4.143 3.304 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.955 -2.511 3.372 1.00 0.00 H new ATOM 0 HE ARG A 39 6.612 -4.312 5.238 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.427 -2.253 4.699 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.711 -1.994 6.424 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.980 -3.971 7.450 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.332 -2.962 7.974 1.00 0.00 H new ATOM 581 N ASN A 40 6.384 -7.347 1.363 1.00 0.00 N ATOM 582 CA ASN A 40 6.065 -8.585 2.065 1.00 0.00 C ATOM 583 C ASN A 40 6.539 -8.527 3.513 1.00 0.00 C ATOM 584 O ASN A 40 7.643 -8.063 3.798 1.00 0.00 O ATOM 585 CB ASN A 40 6.708 -9.778 1.354 1.00 0.00 C ATOM 586 CG ASN A 40 6.240 -11.107 1.917 1.00 0.00 C ATOM 587 OD1 ASN A 40 5.044 -11.330 2.100 1.00 0.00 O ATOM 588 ND2 ASN A 40 7.187 -11.996 2.196 1.00 0.00 N ATOM 0 H ASN A 40 7.331 -7.308 0.987 1.00 0.00 H new ATOM 0 HA ASN A 40 4.982 -8.707 2.061 1.00 0.00 H new ATOM 0 HB2 ASN A 40 6.473 -9.734 0.291 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.792 -9.710 1.444 1.00 0.00 H new ATOM 0 HD21 ASN A 40 6.934 -12.907 2.578 1.00 0.00 H new ATOM 0 HD22 ASN A 40 8.167 -11.767 2.028 1.00 0.00 H new ATOM 595 N SER A 41 5.697 -9.002 4.426 1.00 0.00 N ATOM 596 CA SER A 41 6.028 -9.001 5.845 1.00 0.00 C ATOM 597 C SER A 41 7.367 -9.691 6.092 1.00 0.00 C ATOM 598 O SER A 41 8.039 -10.120 5.154 1.00 0.00 O ATOM 599 CB SER A 41 4.928 -9.699 6.648 1.00 0.00 C ATOM 600 OG SER A 41 3.895 -8.792 6.991 1.00 0.00 O ATOM 0 H SER A 41 4.780 -9.392 4.207 1.00 0.00 H new ATOM 0 HA SER A 41 6.106 -7.964 6.173 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.515 -10.523 6.066 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.353 -10.131 7.554 1.00 0.00 H new ATOM 0 HG SER A 41 4.048 -7.936 6.539 1.00 0.00 H new ATOM 657 N MET A 46 2.422 -13.100 5.840 1.00 0.00 N ATOM 658 CA MET A 46 1.609 -11.891 5.854 1.00 0.00 C ATOM 659 C MET A 46 2.111 -10.885 4.823 1.00 0.00 C ATOM 660 O MET A 46 3.090 -11.138 4.120 1.00 0.00 O ATOM 661 CB MET A 46 1.621 -11.258 7.248 1.00 0.00 C ATOM 662 CG MET A 46 0.826 -12.043 8.278 1.00 0.00 C ATOM 663 SD MET A 46 0.165 -10.997 9.590 1.00 0.00 S ATOM 664 CE MET A 46 -1.553 -11.504 9.594 1.00 0.00 C ATOM 0 HA MET A 46 0.587 -12.169 5.597 1.00 0.00 H new ATOM 0 HB2 MET A 46 2.653 -11.168 7.589 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.218 -10.247 7.183 1.00 0.00 H new ATOM 0 HG2 MET A 46 0.004 -12.559 7.781 1.00 0.00 H new ATOM 0 HG3 MET A 46 1.465 -12.810 8.717 1.00 0.00 H new ATOM 0 HE1 MET A 46 -2.096 -10.944 10.356 1.00 0.00 H new ATOM 0 HE2 MET A 46 -1.993 -11.307 8.616 1.00 0.00 H new ATOM 0 HE3 MET A 46 -1.617 -12.570 9.813 1.00 0.00 H new ATOM 674 N TYR A 47 1.435 -9.745 4.737 1.00 0.00 N ATOM 675 CA TYR A 47 1.811 -8.703 3.789 1.00 0.00 C ATOM 676 C TYR A 47 1.755 -7.325 4.443 1.00 0.00 C ATOM 677 O TYR A 47 1.254 -7.173 5.558 1.00 0.00 O ATOM 678 CB TYR A 47 0.891 -8.738 2.568 1.00 0.00 C ATOM 679 CG TYR A 47 1.261 -9.803 1.561 1.00 0.00 C ATOM 680 CD1 TYR A 47 2.366 -9.649 0.733 1.00 0.00 C ATOM 681 CD2 TYR A 47 0.504 -10.962 1.436 1.00 0.00 C ATOM 682 CE1 TYR A 47 2.707 -10.620 -0.190 1.00 0.00 C ATOM 683 CE2 TYR A 47 0.839 -11.938 0.519 1.00 0.00 C ATOM 684 CZ TYR A 47 1.941 -11.763 -0.292 1.00 0.00 C ATOM 685 OH TYR A 47 2.277 -12.732 -1.210 1.00 0.00 O ATOM 0 H TYR A 47 0.624 -9.519 5.312 1.00 0.00 H new ATOM 0 HA TYR A 47 2.836 -8.892 3.469 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.134 -8.905 2.900 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.913 -7.764 2.079 1.00 0.00 H new ATOM 0 HD1 TYR A 47 2.968 -8.756 0.812 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -0.361 -11.101 2.067 1.00 0.00 H new ATOM 0 HE1 TYR A 47 3.568 -10.485 -0.828 1.00 0.00 H new ATOM 0 HE2 TYR A 47 0.241 -12.834 0.437 1.00 0.00 H new ATOM 0 HH TYR A 47 1.637 -13.472 -1.153 1.00 0.00 H new ATOM 695 N THR A 48 2.274 -6.322 3.741 1.00 0.00 N ATOM 696 CA THR A 48 2.285 -4.958 4.251 1.00 0.00 C ATOM 697 C THR A 48 2.120 -3.947 3.122 1.00 0.00 C ATOM 698 O THR A 48 2.768 -4.055 2.080 1.00 0.00 O ATOM 699 CB THR A 48 3.590 -4.652 5.012 1.00 0.00 C ATOM 700 OG1 THR A 48 3.824 -5.657 6.006 1.00 0.00 O ATOM 701 CG2 THR A 48 3.523 -3.284 5.674 1.00 0.00 C ATOM 0 H THR A 48 2.692 -6.430 2.817 1.00 0.00 H new ATOM 0 HA THR A 48 1.444 -4.872 4.938 1.00 0.00 H new ATOM 0 HB THR A 48 4.411 -4.651 4.295 1.00 0.00 H new ATOM 0 HG1 THR A 48 4.656 -5.457 6.484 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.455 -3.091 6.205 1.00 0.00 H new ATOM 0 HG22 THR A 48 3.373 -2.518 4.913 1.00 0.00 H new ATOM 0 HG23 THR A 48 2.692 -3.261 6.379 1.00 0.00 H new ATOM 709 N VAL A 49 1.251 -2.965 3.335 1.00 0.00 N ATOM 710 CA VAL A 49 1.003 -1.934 2.335 1.00 0.00 C ATOM 711 C VAL A 49 1.421 -0.560 2.846 1.00 0.00 C ATOM 712 O VAL A 49 0.677 0.096 3.576 1.00 0.00 O ATOM 713 CB VAL A 49 -0.483 -1.888 1.932 1.00 0.00 C ATOM 714 CG1 VAL A 49 -0.734 -0.759 0.945 1.00 0.00 C ATOM 715 CG2 VAL A 49 -0.918 -3.224 1.350 1.00 0.00 C ATOM 0 H VAL A 49 0.707 -2.862 4.191 1.00 0.00 H new ATOM 0 HA VAL A 49 1.602 -2.192 1.461 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.078 -1.696 2.825 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.789 -0.742 0.672 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.463 0.192 1.403 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.130 -0.916 0.051 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -1.970 -3.174 1.071 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.319 -3.449 0.468 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.777 -4.008 2.094 1.00 0.00 H new ATOM 725 N SER A 50 2.619 -0.129 2.460 1.00 0.00 N ATOM 726 CA SER A 50 3.138 1.165 2.882 1.00 0.00 C ATOM 727 C SER A 50 2.992 2.199 1.770 1.00 0.00 C ATOM 728 O SER A 50 3.166 1.888 0.590 1.00 0.00 O ATOM 729 CB SER A 50 4.608 1.041 3.288 1.00 0.00 C ATOM 730 OG SER A 50 4.790 0.001 4.233 1.00 0.00 O ATOM 0 H SER A 50 3.247 -0.658 1.856 1.00 0.00 H new ATOM 0 HA SER A 50 2.557 1.498 3.742 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.217 0.845 2.405 1.00 0.00 H new ATOM 0 HB3 SER A 50 4.953 1.985 3.710 1.00 0.00 H new ATOM 0 HG SER A 50 5.738 -0.059 4.475 1.00 0.00 H new ATOM 736 N LEU A 51 2.671 3.430 2.152 1.00 0.00 N ATOM 737 CA LEU A 51 2.500 4.511 1.188 1.00 0.00 C ATOM 738 C LEU A 51 2.977 5.839 1.769 1.00 0.00 C ATOM 739 O LEU A 51 3.036 6.011 2.987 1.00 0.00 O ATOM 740 CB LEU A 51 1.033 4.622 0.770 1.00 0.00 C ATOM 741 CG LEU A 51 0.073 5.170 1.827 1.00 0.00 C ATOM 742 CD1 LEU A 51 0.006 6.687 1.750 1.00 0.00 C ATOM 743 CD2 LEU A 51 -1.311 4.563 1.657 1.00 0.00 C ATOM 0 H LEU A 51 2.524 3.705 3.123 1.00 0.00 H new ATOM 0 HA LEU A 51 3.104 4.281 0.311 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.975 5.261 -0.111 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.686 3.633 0.470 1.00 0.00 H new ATOM 0 HG LEU A 51 0.450 4.893 2.812 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.682 7.060 2.509 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.998 7.104 1.923 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.347 6.986 0.763 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.980 4.965 2.418 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.697 4.809 0.668 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.249 3.480 1.764 1.00 0.00 H new ATOM 755 N PHE A 52 3.315 6.775 0.888 1.00 0.00 N ATOM 756 CA PHE A 52 3.786 8.089 1.314 1.00 0.00 C ATOM 757 C PHE A 52 2.717 9.152 1.080 1.00 0.00 C ATOM 758 O PHE A 52 2.327 9.415 -0.058 1.00 0.00 O ATOM 759 CB PHE A 52 5.066 8.463 0.563 1.00 0.00 C ATOM 760 CG PHE A 52 5.402 9.924 0.643 1.00 0.00 C ATOM 761 CD1 PHE A 52 6.051 10.440 1.753 1.00 0.00 C ATOM 762 CD2 PHE A 52 5.068 10.783 -0.391 1.00 0.00 C ATOM 763 CE1 PHE A 52 6.363 11.784 1.830 1.00 0.00 C ATOM 764 CE2 PHE A 52 5.377 12.128 -0.321 1.00 0.00 C ATOM 765 CZ PHE A 52 6.024 12.630 0.791 1.00 0.00 C ATOM 0 H PHE A 52 3.272 6.649 -0.123 1.00 0.00 H new ATOM 0 HA PHE A 52 3.999 8.042 2.382 1.00 0.00 H new ATOM 0 HB2 PHE A 52 5.897 7.885 0.967 1.00 0.00 H new ATOM 0 HB3 PHE A 52 4.959 8.180 -0.484 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.316 9.783 2.568 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.560 10.397 -1.262 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.871 12.173 2.700 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.113 12.786 -1.135 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.265 13.681 0.849 1.00 0.00 H new ATOM 775 N SER A 53 2.246 9.758 2.165 1.00 0.00 N ATOM 776 CA SER A 53 1.218 10.789 2.079 1.00 0.00 C ATOM 777 C SER A 53 1.412 11.841 3.167 1.00 0.00 C ATOM 778 O SER A 53 2.073 11.593 4.176 1.00 0.00 O ATOM 779 CB SER A 53 -0.173 10.164 2.199 1.00 0.00 C ATOM 780 OG SER A 53 -0.420 9.722 3.522 1.00 0.00 O ATOM 0 H SER A 53 2.560 9.553 3.114 1.00 0.00 H new ATOM 0 HA SER A 53 1.306 11.276 1.108 1.00 0.00 H new ATOM 0 HB2 SER A 53 -0.929 10.893 1.909 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.259 9.324 1.510 1.00 0.00 H new ATOM 0 HG SER A 53 0.015 8.856 3.664 1.00 0.00 H new ATOM 786 N LYS A 54 0.830 13.016 2.956 1.00 0.00 N ATOM 787 CA LYS A 54 0.935 14.107 3.917 1.00 0.00 C ATOM 788 C LYS A 54 -0.445 14.550 4.391 1.00 0.00 C ATOM 789 O LYS A 54 -1.344 14.783 3.583 1.00 0.00 O ATOM 790 CB LYS A 54 1.677 15.293 3.295 1.00 0.00 C ATOM 791 CG LYS A 54 1.078 15.765 1.982 1.00 0.00 C ATOM 792 CD LYS A 54 2.111 16.469 1.119 1.00 0.00 C ATOM 793 CE LYS A 54 2.219 17.944 1.471 1.00 0.00 C ATOM 794 NZ LYS A 54 0.917 18.649 1.310 1.00 0.00 N ATOM 0 H LYS A 54 0.280 13.237 2.126 1.00 0.00 H new ATOM 0 HA LYS A 54 1.497 13.746 4.778 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.678 16.122 4.003 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.718 15.014 3.130 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.670 14.912 1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.248 16.442 2.182 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.082 15.991 1.249 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.842 16.363 0.068 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.563 18.048 2.500 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.968 18.415 0.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 1.067 19.544 0.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 0.262 18.049 0.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.511 18.847 2.247 1.00 0.00 H new ATOM 904 N GLY A 61 4.811 14.984 4.851 1.00 0.00 N ATOM 905 CA GLY A 61 4.874 13.693 4.191 1.00 0.00 C ATOM 906 C GLY A 61 5.461 12.615 5.079 1.00 0.00 C ATOM 907 O GLY A 61 6.680 12.509 5.217 1.00 0.00 O ATOM 0 HA2 GLY A 61 3.872 13.398 3.881 1.00 0.00 H new ATOM 0 HA3 GLY A 61 5.475 13.780 3.286 1.00 0.00 H new ATOM 911 N THR A 62 4.594 11.811 5.686 1.00 0.00 N ATOM 912 CA THR A 62 5.033 10.737 6.568 1.00 0.00 C ATOM 913 C THR A 62 4.687 9.372 5.986 1.00 0.00 C ATOM 914 O THR A 62 3.587 9.165 5.472 1.00 0.00 O ATOM 915 CB THR A 62 4.399 10.864 7.966 1.00 0.00 C ATOM 916 OG1 THR A 62 4.660 12.162 8.508 1.00 0.00 O ATOM 917 CG2 THR A 62 4.943 9.798 8.904 1.00 0.00 C ATOM 0 H THR A 62 3.582 11.884 5.583 1.00 0.00 H new ATOM 0 HA THR A 62 6.116 10.825 6.660 1.00 0.00 H new ATOM 0 HB THR A 62 3.323 10.724 7.866 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.252 12.234 9.396 1.00 0.00 H new ATOM 0 HG21 THR A 62 4.481 9.907 9.885 1.00 0.00 H new ATOM 0 HG22 THR A 62 4.715 8.810 8.503 1.00 0.00 H new ATOM 0 HG23 THR A 62 6.023 9.912 8.997 1.00 0.00 H new ATOM 925 N VAL A 63 5.633 8.441 6.070 1.00 0.00 N ATOM 926 CA VAL A 63 5.427 7.093 5.554 1.00 0.00 C ATOM 927 C VAL A 63 4.548 6.274 6.491 1.00 0.00 C ATOM 928 O VAL A 63 4.933 5.977 7.622 1.00 0.00 O ATOM 929 CB VAL A 63 6.766 6.359 5.351 1.00 0.00 C ATOM 930 CG1 VAL A 63 6.529 4.945 4.845 1.00 0.00 C ATOM 931 CG2 VAL A 63 7.658 7.134 4.393 1.00 0.00 C ATOM 0 H VAL A 63 6.549 8.596 6.491 1.00 0.00 H new ATOM 0 HA VAL A 63 4.928 7.196 4.590 1.00 0.00 H new ATOM 0 HB VAL A 63 7.274 6.294 6.313 1.00 0.00 H new ATOM 0 HG11 VAL A 63 7.486 4.442 4.708 1.00 0.00 H new ATOM 0 HG12 VAL A 63 5.931 4.394 5.571 1.00 0.00 H new ATOM 0 HG13 VAL A 63 5.999 4.983 3.893 1.00 0.00 H new ATOM 0 HG21 VAL A 63 8.600 6.601 4.261 1.00 0.00 H new ATOM 0 HG22 VAL A 63 7.158 7.232 3.429 1.00 0.00 H new ATOM 0 HG23 VAL A 63 7.856 8.125 4.801 1.00 0.00 H new ATOM 941 N LYS A 64 3.362 5.909 6.013 1.00 0.00 N ATOM 942 CA LYS A 64 2.426 5.121 6.808 1.00 0.00 C ATOM 943 C LYS A 64 2.424 3.663 6.358 1.00 0.00 C ATOM 944 O LYS A 64 2.357 3.373 5.163 1.00 0.00 O ATOM 945 CB LYS A 64 1.015 5.703 6.696 1.00 0.00 C ATOM 946 CG LYS A 64 0.872 7.077 7.327 1.00 0.00 C ATOM 947 CD LYS A 64 -0.325 7.826 6.766 1.00 0.00 C ATOM 948 CE LYS A 64 -0.192 9.327 6.975 1.00 0.00 C ATOM 949 NZ LYS A 64 -1.421 10.056 6.560 1.00 0.00 N ATOM 0 H LYS A 64 3.027 6.146 5.079 1.00 0.00 H new ATOM 0 HA LYS A 64 2.747 5.161 7.849 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.739 5.765 5.643 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.310 5.020 7.170 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.764 6.973 8.407 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.779 7.655 7.152 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -0.422 7.613 5.701 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.236 7.470 7.247 1.00 0.00 H new ATOM 0 HE2 LYS A 64 0.013 9.530 8.026 1.00 0.00 H new ATOM 0 HE3 LYS A 64 0.660 9.699 6.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -1.422 11.005 6.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -1.441 10.141 5.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -2.260 9.532 6.880 1.00 0.00 H new ATOM 963 N HIS A 65 2.496 2.751 7.322 1.00 0.00 N ATOM 964 CA HIS A 65 2.500 1.324 7.024 1.00 0.00 C ATOM 965 C HIS A 65 1.220 0.660 7.526 1.00 0.00 C ATOM 966 O HIS A 65 0.712 0.999 8.596 1.00 0.00 O ATOM 967 CB HIS A 65 3.718 0.652 7.658 1.00 0.00 C ATOM 968 CG HIS A 65 3.730 0.722 9.154 1.00 0.00 C ATOM 969 ND1 HIS A 65 3.907 1.772 9.990 1.00 0.00 N flip ATOM 970 CD2 HIS A 65 3.545 -0.381 9.960 1.00 0.00 C flip ATOM 971 CE1 HIS A 65 3.827 1.289 11.273 1.00 0.00 C flip ATOM 972 NE2 HIS A 65 3.607 -0.014 11.227 1.00 0.00 N flip ATOM 0 H HIS A 65 2.552 2.975 8.316 1.00 0.00 H new ATOM 0 HA HIS A 65 2.551 1.205 5.942 1.00 0.00 H new ATOM 0 HB2 HIS A 65 3.746 -0.394 7.351 1.00 0.00 H new ATOM 0 HB3 HIS A 65 4.623 1.122 7.273 1.00 0.00 H new ATOM 0 HD2 HIS A 65 3.376 -1.388 9.610 1.00 0.00 H new ATOM 0 HE1 HIS A 65 3.927 1.878 12.173 1.00 0.00 H new ATOM 0 HE2 HIS A 65 3.503 -0.631 12.033 1.00 0.00 H new ATOM 981 N TYR A 66 0.704 -0.284 6.748 1.00 0.00 N ATOM 982 CA TYR A 66 -0.517 -0.992 7.112 1.00 0.00 C ATOM 983 C TYR A 66 -0.355 -2.496 6.915 1.00 0.00 C ATOM 984 O TYR A 66 0.055 -2.954 5.847 1.00 0.00 O ATOM 985 CB TYR A 66 -1.695 -0.481 6.281 1.00 0.00 C ATOM 986 CG TYR A 66 -1.944 1.003 6.429 1.00 0.00 C ATOM 987 CD1 TYR A 66 -2.725 1.494 7.468 1.00 0.00 C ATOM 988 CD2 TYR A 66 -1.399 1.912 5.533 1.00 0.00 C ATOM 989 CE1 TYR A 66 -2.956 2.849 7.608 1.00 0.00 C ATOM 990 CE2 TYR A 66 -1.622 3.269 5.666 1.00 0.00 C ATOM 991 CZ TYR A 66 -2.402 3.732 6.705 1.00 0.00 C ATOM 992 OH TYR A 66 -2.629 5.083 6.841 1.00 0.00 O ATOM 0 H TYR A 66 1.113 -0.577 5.860 1.00 0.00 H new ATOM 0 HA TYR A 66 -0.716 -0.802 8.167 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -1.512 -0.707 5.230 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -2.595 -1.022 6.572 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -3.159 0.805 8.178 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -0.790 1.552 4.717 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -3.567 3.215 8.420 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -1.188 3.963 4.961 1.00 0.00 H new ATOM 0 HH TYR A 66 -2.167 5.566 6.124 1.00 0.00 H new ATOM 1002 N HIS A 67 -0.678 -3.261 7.952 1.00 0.00 N ATOM 1003 CA HIS A 67 -0.571 -4.715 7.894 1.00 0.00 C ATOM 1004 C HIS A 67 -1.885 -5.339 7.436 1.00 0.00 C ATOM 1005 O HIS A 67 -2.941 -5.079 8.012 1.00 0.00 O ATOM 1006 CB HIS A 67 -0.176 -5.273 9.262 1.00 0.00 C ATOM 1007 CG HIS A 67 0.701 -4.353 10.054 1.00 0.00 C ATOM 1008 ND1 HIS A 67 0.206 -3.388 10.904 1.00 0.00 N ATOM 1009 CD2 HIS A 67 2.050 -4.257 10.122 1.00 0.00 C ATOM 1010 CE1 HIS A 67 1.212 -2.736 11.461 1.00 0.00 C ATOM 1011 NE2 HIS A 67 2.342 -3.244 11.003 1.00 0.00 N ATOM 0 H HIS A 67 -1.016 -2.899 8.843 1.00 0.00 H new ATOM 0 HA HIS A 67 0.202 -4.969 7.169 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -1.080 -5.482 9.834 1.00 0.00 H new ATOM 0 HB3 HIS A 67 0.340 -6.223 9.122 1.00 0.00 H new ATOM 0 HD2 HIS A 67 2.763 -4.864 9.584 1.00 0.00 H new ATOM 0 HE1 HIS A 67 1.125 -1.926 12.170 1.00 0.00 H new ATOM 0 HE2 HIS A 67 3.279 -2.935 11.261 1.00 0.00 H new ATOM 1020 N VAL A 68 -1.812 -6.164 6.397 1.00 0.00 N ATOM 1021 CA VAL A 68 -2.996 -6.826 5.862 1.00 0.00 C ATOM 1022 C VAL A 68 -3.531 -7.868 6.837 1.00 0.00 C ATOM 1023 O VAL A 68 -3.018 -8.985 6.912 1.00 0.00 O ATOM 1024 CB VAL A 68 -2.697 -7.508 4.513 1.00 0.00 C ATOM 1025 CG1 VAL A 68 -3.948 -8.177 3.963 1.00 0.00 C ATOM 1026 CG2 VAL A 68 -2.142 -6.498 3.519 1.00 0.00 C ATOM 0 H VAL A 68 -0.945 -6.390 5.909 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.749 -6.053 5.711 1.00 0.00 H new ATOM 0 HB VAL A 68 -1.943 -8.279 4.674 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -3.717 -8.653 3.010 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -4.298 -8.930 4.669 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -4.726 -7.428 3.815 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -1.936 -6.996 2.571 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -2.872 -5.704 3.361 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -1.220 -6.070 3.912 1.00 0.00 H new ATOM 1036 N HIS A 69 -4.566 -7.497 7.583 1.00 0.00 N ATOM 1037 CA HIS A 69 -5.172 -8.399 8.555 1.00 0.00 C ATOM 1038 C HIS A 69 -5.974 -9.492 7.854 1.00 0.00 C ATOM 1039 O HIS A 69 -6.103 -9.495 6.629 1.00 0.00 O ATOM 1040 CB HIS A 69 -6.076 -7.622 9.512 1.00 0.00 C ATOM 1041 CG HIS A 69 -5.338 -6.988 10.650 1.00 0.00 C ATOM 1042 ND1 HIS A 69 -4.497 -7.690 11.488 1.00 0.00 N ATOM 1043 CD2 HIS A 69 -5.317 -5.706 11.087 1.00 0.00 C ATOM 1044 CE1 HIS A 69 -3.993 -6.870 12.390 1.00 0.00 C ATOM 1045 NE2 HIS A 69 -4.474 -5.660 12.170 1.00 0.00 N ATOM 0 H HIS A 69 -5.003 -6.577 7.533 1.00 0.00 H new ATOM 0 HA HIS A 69 -4.371 -8.868 9.126 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -6.602 -6.847 8.954 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -6.833 -8.296 9.912 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -5.862 -4.875 10.663 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -3.304 -7.142 13.176 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -4.255 -4.827 12.716 1.00 0.00 H new ATOM 1054 N THR A 70 -6.512 -10.421 8.639 1.00 0.00 N ATOM 1055 CA THR A 70 -7.298 -11.520 8.094 1.00 0.00 C ATOM 1056 C THR A 70 -8.533 -11.788 8.947 1.00 0.00 C ATOM 1057 O THR A 70 -8.512 -11.597 10.162 1.00 0.00 O ATOM 1058 CB THR A 70 -6.466 -12.812 7.995 1.00 0.00 C ATOM 1059 OG1 THR A 70 -5.122 -12.502 7.612 1.00 0.00 O ATOM 1060 CG2 THR A 70 -7.078 -13.774 6.987 1.00 0.00 C ATOM 0 H THR A 70 -6.417 -10.433 9.655 1.00 0.00 H new ATOM 0 HA THR A 70 -7.609 -11.220 7.093 1.00 0.00 H new ATOM 0 HB THR A 70 -6.462 -13.291 8.974 1.00 0.00 H new ATOM 0 HG1 THR A 70 -4.600 -13.329 7.553 1.00 0.00 H new ATOM 0 HG21 THR A 70 -6.473 -14.679 6.934 1.00 0.00 H new ATOM 0 HG22 THR A 70 -8.090 -14.032 7.298 1.00 0.00 H new ATOM 0 HG23 THR A 70 -7.110 -13.301 6.005 1.00 0.00 H new ATOM 1068 N ASN A 71 -9.608 -12.232 8.302 1.00 0.00 N ATOM 1069 CA ASN A 71 -10.852 -12.527 9.003 1.00 0.00 C ATOM 1070 C ASN A 71 -11.073 -14.032 9.109 1.00 0.00 C ATOM 1071 O ASN A 71 -10.309 -14.823 8.556 1.00 0.00 O ATOM 1072 CB ASN A 71 -12.034 -11.877 8.281 1.00 0.00 C ATOM 1073 CG ASN A 71 -13.286 -11.843 9.136 1.00 0.00 C ATOM 1074 OD1 ASN A 71 -13.214 -11.897 10.364 1.00 0.00 O ATOM 1075 ND2 ASN A 71 -14.442 -11.753 8.490 1.00 0.00 N ATOM 0 H ASN A 71 -9.642 -12.395 7.296 1.00 0.00 H new ATOM 0 HA ASN A 71 -10.779 -12.117 10.010 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -11.766 -10.860 7.993 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -12.240 -12.425 7.361 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -15.318 -11.726 9.013 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -14.455 -11.711 7.471 1.00 0.00 H new ATOM 1082 N ALA A 72 -12.123 -14.421 9.826 1.00 0.00 N ATOM 1083 CA ALA A 72 -12.447 -15.832 10.003 1.00 0.00 C ATOM 1084 C ALA A 72 -12.566 -16.542 8.659 1.00 0.00 C ATOM 1085 O ALA A 72 -12.191 -17.706 8.528 1.00 0.00 O ATOM 1086 CB ALA A 72 -13.735 -15.982 10.799 1.00 0.00 C ATOM 0 H ALA A 72 -12.763 -13.779 10.293 1.00 0.00 H new ATOM 0 HA ALA A 72 -11.634 -16.299 10.558 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -13.965 -17.040 10.923 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -13.613 -15.519 11.778 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -14.551 -15.494 10.266 1.00 0.00 H new ATOM 1092 N GLU A 73 -13.089 -15.830 7.665 1.00 0.00 N ATOM 1093 CA GLU A 73 -13.259 -16.395 6.331 1.00 0.00 C ATOM 1094 C GLU A 73 -12.065 -16.059 5.442 1.00 0.00 C ATOM 1095 O GLU A 73 -12.223 -15.755 4.261 1.00 0.00 O ATOM 1096 CB GLU A 73 -14.547 -15.872 5.692 1.00 0.00 C ATOM 1097 CG GLU A 73 -15.785 -16.661 6.082 1.00 0.00 C ATOM 1098 CD GLU A 73 -15.782 -18.068 5.514 1.00 0.00 C ATOM 1099 OE1 GLU A 73 -16.106 -18.224 4.319 1.00 0.00 O ATOM 1100 OE2 GLU A 73 -15.457 -19.011 6.265 1.00 0.00 O ATOM 0 H GLU A 73 -13.401 -14.863 7.758 1.00 0.00 H new ATOM 0 HA GLU A 73 -13.324 -17.479 6.429 1.00 0.00 H new ATOM 0 HB2 GLU A 73 -14.686 -14.829 5.977 1.00 0.00 H new ATOM 0 HB3 GLU A 73 -14.439 -15.894 4.608 1.00 0.00 H new ATOM 0 HG2 GLU A 73 -15.852 -16.712 7.169 1.00 0.00 H new ATOM 0 HG3 GLU A 73 -16.673 -16.134 5.732 1.00 0.00 H new ATOM 1107 N ASN A 74 -10.869 -16.116 6.021 1.00 0.00 N ATOM 1108 CA ASN A 74 -9.649 -15.817 5.283 1.00 0.00 C ATOM 1109 C ASN A 74 -9.850 -14.619 4.360 1.00 0.00 C ATOM 1110 O ASN A 74 -9.455 -14.648 3.194 1.00 0.00 O ATOM 1111 CB ASN A 74 -9.209 -17.035 4.468 1.00 0.00 C ATOM 1112 CG ASN A 74 -7.706 -17.085 4.267 1.00 0.00 C ATOM 1113 OD1 ASN A 74 -6.983 -17.694 5.057 1.00 0.00 O ATOM 1114 ND2 ASN A 74 -7.229 -16.444 3.208 1.00 0.00 N ATOM 0 H ASN A 74 -10.720 -16.366 6.999 1.00 0.00 H new ATOM 0 HA ASN A 74 -8.870 -15.570 6.004 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -9.536 -17.944 4.973 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -9.702 -17.016 3.496 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -6.226 -16.443 3.022 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -7.865 -15.953 2.580 1.00 0.00 H new ATOM 1121 N LYS A 75 -10.467 -13.569 4.889 1.00 0.00 N ATOM 1122 CA LYS A 75 -10.720 -12.359 4.114 1.00 0.00 C ATOM 1123 C LYS A 75 -9.692 -11.280 4.440 1.00 0.00 C ATOM 1124 O LYS A 75 -9.525 -10.897 5.598 1.00 0.00 O ATOM 1125 CB LYS A 75 -12.130 -11.836 4.393 1.00 0.00 C ATOM 1126 CG LYS A 75 -13.220 -12.608 3.669 1.00 0.00 C ATOM 1127 CD LYS A 75 -13.495 -12.025 2.292 1.00 0.00 C ATOM 1128 CE LYS A 75 -14.530 -12.844 1.536 1.00 0.00 C ATOM 1129 NZ LYS A 75 -15.913 -12.564 2.011 1.00 0.00 N ATOM 0 H LYS A 75 -10.802 -13.531 5.852 1.00 0.00 H new ATOM 0 HA LYS A 75 -10.635 -12.610 3.057 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -12.318 -11.878 5.466 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -12.184 -10.787 4.101 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -12.924 -13.652 3.571 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -14.135 -12.591 4.262 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -13.846 -10.998 2.394 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -12.568 -11.990 1.719 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -14.460 -12.624 0.471 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -14.312 -13.905 1.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -16.589 -13.141 1.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -15.987 -12.798 3.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -16.130 -11.556 1.872 1.00 0.00 H new ATOM 1143 N LEU A 76 -9.008 -10.792 3.411 1.00 0.00 N ATOM 1144 CA LEU A 76 -7.997 -9.755 3.586 1.00 0.00 C ATOM 1145 C LEU A 76 -8.611 -8.366 3.441 1.00 0.00 C ATOM 1146 O LEU A 76 -9.499 -8.152 2.615 1.00 0.00 O ATOM 1147 CB LEU A 76 -6.871 -9.936 2.568 1.00 0.00 C ATOM 1148 CG LEU A 76 -6.423 -11.375 2.310 1.00 0.00 C ATOM 1149 CD1 LEU A 76 -5.755 -11.490 0.948 1.00 0.00 C ATOM 1150 CD2 LEU A 76 -5.483 -11.848 3.409 1.00 0.00 C ATOM 0 H LEU A 76 -9.135 -11.098 2.446 1.00 0.00 H new ATOM 0 HA LEU A 76 -7.587 -9.848 4.592 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -7.191 -9.501 1.621 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -6.007 -9.363 2.906 1.00 0.00 H new ATOM 0 HG LEU A 76 -7.305 -12.015 2.315 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -5.443 -12.521 0.782 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -6.460 -11.195 0.171 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -4.883 -10.837 0.914 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -5.175 -12.874 3.208 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -4.604 -11.204 3.438 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -5.996 -11.805 4.370 1.00 0.00 H new ATOM 1162 N TYR A 77 -8.132 -7.427 4.248 1.00 0.00 N ATOM 1163 CA TYR A 77 -8.634 -6.058 4.210 1.00 0.00 C ATOM 1164 C TYR A 77 -7.654 -5.100 4.881 1.00 0.00 C ATOM 1165 O TYR A 77 -7.165 -5.362 5.981 1.00 0.00 O ATOM 1166 CB TYR A 77 -9.999 -5.974 4.897 1.00 0.00 C ATOM 1167 CG TYR A 77 -9.968 -6.371 6.356 1.00 0.00 C ATOM 1168 CD1 TYR A 77 -9.619 -5.454 7.339 1.00 0.00 C ATOM 1169 CD2 TYR A 77 -10.287 -7.664 6.750 1.00 0.00 C ATOM 1170 CE1 TYR A 77 -9.589 -5.812 8.672 1.00 0.00 C ATOM 1171 CE2 TYR A 77 -10.262 -8.032 8.082 1.00 0.00 C ATOM 1172 CZ TYR A 77 -9.912 -7.102 9.039 1.00 0.00 C ATOM 1173 OH TYR A 77 -9.884 -7.463 10.366 1.00 0.00 O ATOM 0 H TYR A 77 -7.397 -7.588 4.937 1.00 0.00 H new ATOM 0 HA TYR A 77 -8.742 -5.766 3.165 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -10.376 -4.955 4.814 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -10.702 -6.618 4.369 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -9.367 -4.443 7.056 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -10.559 -8.395 6.003 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -9.314 -5.086 9.423 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -10.515 -9.041 8.372 1.00 0.00 H new ATOM 0 HH TYR A 77 -10.138 -8.405 10.454 1.00 0.00 H new ATOM 1183 N LEU A 78 -7.373 -3.987 4.212 1.00 0.00 N ATOM 1184 CA LEU A 78 -6.453 -2.987 4.741 1.00 0.00 C ATOM 1185 C LEU A 78 -7.183 -2.000 5.646 1.00 0.00 C ATOM 1186 O LEU A 78 -6.592 -1.425 6.559 1.00 0.00 O ATOM 1187 CB LEU A 78 -5.768 -2.238 3.597 1.00 0.00 C ATOM 1188 CG LEU A 78 -4.477 -2.860 3.065 1.00 0.00 C ATOM 1189 CD1 LEU A 78 -3.963 -2.078 1.867 1.00 0.00 C ATOM 1190 CD2 LEU A 78 -3.421 -2.916 4.160 1.00 0.00 C ATOM 0 H LEU A 78 -7.770 -3.755 3.301 1.00 0.00 H new ATOM 0 HA LEU A 78 -5.697 -3.503 5.333 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -6.474 -2.153 2.771 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -5.548 -1.225 3.933 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.693 -3.879 2.743 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -3.043 -2.535 1.502 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -4.713 -2.089 1.076 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -3.763 -1.048 2.163 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -2.509 -3.362 3.763 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.208 -1.907 4.512 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -3.789 -3.520 4.990 1.00 0.00 H new ATOM 1202 N ALA A 79 -8.472 -1.809 5.386 1.00 0.00 N ATOM 1203 CA ALA A 79 -9.285 -0.895 6.179 1.00 0.00 C ATOM 1204 C ALA A 79 -10.242 -1.658 7.088 1.00 0.00 C ATOM 1205 O ALA A 79 -10.765 -2.706 6.713 1.00 0.00 O ATOM 1206 CB ALA A 79 -10.058 0.049 5.270 1.00 0.00 C ATOM 0 H ALA A 79 -8.976 -2.275 4.632 1.00 0.00 H new ATOM 0 HA ALA A 79 -8.616 -0.309 6.809 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -10.661 0.726 5.876 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -9.358 0.628 4.667 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -10.710 -0.529 4.615 1.00 0.00 H new ATOM 1212 N GLU A 80 -10.464 -1.126 8.286 1.00 0.00 N ATOM 1213 CA GLU A 80 -11.357 -1.759 9.250 1.00 0.00 C ATOM 1214 C GLU A 80 -12.800 -1.732 8.753 1.00 0.00 C ATOM 1215 O GLU A 80 -13.202 -0.820 8.032 1.00 0.00 O ATOM 1216 CB GLU A 80 -11.260 -1.060 10.606 1.00 0.00 C ATOM 1217 CG GLU A 80 -10.011 -1.426 11.391 1.00 0.00 C ATOM 1218 CD GLU A 80 -8.778 -1.525 10.514 1.00 0.00 C ATOM 1219 OE1 GLU A 80 -8.643 -2.535 9.792 1.00 0.00 O ATOM 1220 OE2 GLU A 80 -7.947 -0.593 10.550 1.00 0.00 O ATOM 0 H GLU A 80 -10.038 -0.259 8.612 1.00 0.00 H new ATOM 0 HA GLU A 80 -11.049 -2.798 9.364 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -11.279 0.019 10.451 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -12.139 -1.312 11.199 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -9.842 -0.679 12.166 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -10.170 -2.379 11.896 1.00 0.00 H new ATOM 1227 N ASN A 81 -13.573 -2.739 9.145 1.00 0.00 N ATOM 1228 CA ASN A 81 -14.971 -2.831 8.741 1.00 0.00 C ATOM 1229 C ASN A 81 -15.091 -2.961 7.224 1.00 0.00 C ATOM 1230 O ASN A 81 -15.949 -2.335 6.603 1.00 0.00 O ATOM 1231 CB ASN A 81 -15.746 -1.602 9.220 1.00 0.00 C ATOM 1232 CG ASN A 81 -16.163 -1.714 10.674 1.00 0.00 C ATOM 1233 OD1 ASN A 81 -15.486 -1.203 11.566 1.00 0.00 O ATOM 1234 ND2 ASN A 81 -17.283 -2.384 10.919 1.00 0.00 N ATOM 0 H ASN A 81 -13.255 -3.503 9.742 1.00 0.00 H new ATOM 0 HA ASN A 81 -15.397 -3.723 9.201 1.00 0.00 H new ATOM 0 HB2 ASN A 81 -15.129 -0.713 9.089 1.00 0.00 H new ATOM 0 HB3 ASN A 81 -16.632 -1.470 8.599 1.00 0.00 H new ATOM 0 HD21 ASN A 81 -17.614 -2.491 11.878 1.00 0.00 H new ATOM 0 HD22 ASN A 81 -17.813 -2.791 10.148 1.00 0.00 H new ATOM 1241 N TYR A 82 -14.225 -3.779 6.636 1.00 0.00 N ATOM 1242 CA TYR A 82 -14.232 -3.990 5.194 1.00 0.00 C ATOM 1243 C TYR A 82 -13.823 -5.420 4.850 1.00 0.00 C ATOM 1244 O TYR A 82 -13.474 -6.206 5.732 1.00 0.00 O ATOM 1245 CB TYR A 82 -13.291 -2.999 4.507 1.00 0.00 C ATOM 1246 CG TYR A 82 -13.962 -1.707 4.102 1.00 0.00 C ATOM 1247 CD1 TYR A 82 -14.391 -0.795 5.057 1.00 0.00 C ATOM 1248 CD2 TYR A 82 -14.167 -1.399 2.763 1.00 0.00 C ATOM 1249 CE1 TYR A 82 -15.007 0.388 4.690 1.00 0.00 C ATOM 1250 CE2 TYR A 82 -14.780 -0.220 2.386 1.00 0.00 C ATOM 1251 CZ TYR A 82 -15.198 0.671 3.354 1.00 0.00 C ATOM 1252 OH TYR A 82 -15.810 1.847 2.985 1.00 0.00 O ATOM 0 H TYR A 82 -13.509 -4.307 7.136 1.00 0.00 H new ATOM 0 HA TYR A 82 -15.247 -3.825 4.834 1.00 0.00 H new ATOM 0 HB2 TYR A 82 -12.462 -2.773 5.178 1.00 0.00 H new ATOM 0 HB3 TYR A 82 -12.865 -3.470 3.621 1.00 0.00 H new ATOM 0 HD1 TYR A 82 -14.241 -1.013 6.104 1.00 0.00 H new ATOM 0 HD2 TYR A 82 -13.841 -2.094 2.003 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -15.336 1.086 5.445 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -14.931 0.003 1.340 1.00 0.00 H new ATOM 0 HH TYR A 82 -15.867 1.894 2.008 1.00 0.00 H new ATOM 1262 N CYS A 83 -13.867 -5.747 3.564 1.00 0.00 N ATOM 1263 CA CYS A 83 -13.501 -7.082 3.103 1.00 0.00 C ATOM 1264 C CYS A 83 -13.270 -7.091 1.594 1.00 0.00 C ATOM 1265 O CYS A 83 -13.857 -6.294 0.861 1.00 0.00 O ATOM 1266 CB CYS A 83 -14.593 -8.088 3.469 1.00 0.00 C ATOM 1267 SG CYS A 83 -16.274 -7.441 3.318 1.00 0.00 S ATOM 0 H CYS A 83 -14.152 -5.107 2.822 1.00 0.00 H new ATOM 0 HA CYS A 83 -12.573 -7.369 3.597 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -14.494 -8.965 2.829 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -14.435 -8.423 4.494 1.00 0.00 H new ATOM 0 HG CYS A 83 -17.126 -8.366 3.647 1.00 0.00 H new ATOM 1273 N PHE A 84 -12.411 -7.995 1.138 1.00 0.00 N ATOM 1274 CA PHE A 84 -12.099 -8.107 -0.281 1.00 0.00 C ATOM 1275 C PHE A 84 -11.904 -9.566 -0.684 1.00 0.00 C ATOM 1276 O PHE A 84 -12.092 -10.474 0.127 1.00 0.00 O ATOM 1277 CB PHE A 84 -10.842 -7.302 -0.614 1.00 0.00 C ATOM 1278 CG PHE A 84 -11.059 -5.815 -0.600 1.00 0.00 C ATOM 1279 CD1 PHE A 84 -10.930 -5.095 0.577 1.00 0.00 C ATOM 1280 CD2 PHE A 84 -11.392 -5.139 -1.762 1.00 0.00 C ATOM 1281 CE1 PHE A 84 -11.131 -3.727 0.593 1.00 0.00 C ATOM 1282 CE2 PHE A 84 -11.593 -3.771 -1.751 1.00 0.00 C ATOM 1283 CZ PHE A 84 -11.461 -3.066 -0.573 1.00 0.00 C ATOM 0 H PHE A 84 -11.918 -8.662 1.732 1.00 0.00 H new ATOM 0 HA PHE A 84 -12.941 -7.703 -0.844 1.00 0.00 H new ATOM 0 HB2 PHE A 84 -10.059 -7.553 0.102 1.00 0.00 H new ATOM 0 HB3 PHE A 84 -10.481 -7.599 -1.599 1.00 0.00 H new ATOM 0 HD1 PHE A 84 -10.670 -5.608 1.491 1.00 0.00 H new ATOM 0 HD2 PHE A 84 -11.496 -5.686 -2.687 1.00 0.00 H new ATOM 0 HE1 PHE A 84 -11.030 -3.176 1.517 1.00 0.00 H new ATOM 0 HE2 PHE A 84 -11.853 -3.255 -2.664 1.00 0.00 H new ATOM 0 HZ PHE A 84 -11.616 -1.997 -0.563 1.00 0.00 H new ATOM 1293 N ASP A 85 -11.528 -9.782 -1.939 1.00 0.00 N ATOM 1294 CA ASP A 85 -11.306 -11.130 -2.449 1.00 0.00 C ATOM 1295 C ASP A 85 -9.821 -11.476 -2.447 1.00 0.00 C ATOM 1296 O ASP A 85 -9.439 -12.618 -2.195 1.00 0.00 O ATOM 1297 CB ASP A 85 -11.872 -11.261 -3.864 1.00 0.00 C ATOM 1298 CG ASP A 85 -13.366 -11.009 -3.917 1.00 0.00 C ATOM 1299 OD1 ASP A 85 -13.897 -10.394 -2.969 1.00 0.00 O ATOM 1300 OD2 ASP A 85 -14.003 -11.426 -4.907 1.00 0.00 O ATOM 0 H ASP A 85 -11.370 -9.041 -2.622 1.00 0.00 H new ATOM 0 HA ASP A 85 -11.823 -11.830 -1.792 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -11.364 -10.556 -4.522 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -11.662 -12.260 -4.245 1.00 0.00 H new ATOM 1305 N SER A 86 -8.987 -10.479 -2.733 1.00 0.00 N ATOM 1306 CA SER A 86 -7.544 -10.678 -2.768 1.00 0.00 C ATOM 1307 C SER A 86 -6.808 -9.365 -2.522 1.00 0.00 C ATOM 1308 O SER A 86 -7.429 -8.316 -2.345 1.00 0.00 O ATOM 1309 CB SER A 86 -7.122 -11.268 -4.116 1.00 0.00 C ATOM 1310 OG SER A 86 -5.870 -11.923 -4.016 1.00 0.00 O ATOM 0 H SER A 86 -9.287 -9.527 -2.943 1.00 0.00 H new ATOM 0 HA SER A 86 -7.279 -11.377 -1.974 1.00 0.00 H new ATOM 0 HB2 SER A 86 -7.878 -11.973 -4.461 1.00 0.00 H new ATOM 0 HB3 SER A 86 -7.063 -10.475 -4.861 1.00 0.00 H new ATOM 0 HG SER A 86 -5.624 -12.293 -4.889 1.00 0.00 H new ATOM 1316 N ILE A 87 -5.480 -9.430 -2.512 1.00 0.00 N ATOM 1317 CA ILE A 87 -4.660 -8.246 -2.289 1.00 0.00 C ATOM 1318 C ILE A 87 -4.793 -7.259 -3.443 1.00 0.00 C ATOM 1319 O ILE A 87 -5.177 -6.103 -3.262 1.00 0.00 O ATOM 1320 CB ILE A 87 -3.175 -8.616 -2.113 1.00 0.00 C ATOM 1321 CG1 ILE A 87 -2.858 -8.861 -0.637 1.00 0.00 C ATOM 1322 CG2 ILE A 87 -2.286 -7.518 -2.676 1.00 0.00 C ATOM 1323 CD1 ILE A 87 -1.615 -9.695 -0.416 1.00 0.00 C ATOM 0 H ILE A 87 -4.950 -10.290 -2.656 1.00 0.00 H new ATOM 0 HA ILE A 87 -5.022 -7.780 -1.373 1.00 0.00 H new ATOM 0 HB ILE A 87 -2.978 -9.535 -2.664 1.00 0.00 H new ATOM 0 HG12 ILE A 87 -2.735 -7.901 -0.136 1.00 0.00 H new ATOM 0 HG13 ILE A 87 -3.707 -9.359 -0.169 1.00 0.00 H new ATOM 0 HG21 ILE A 87 -1.240 -7.794 -2.544 1.00 0.00 H new ATOM 0 HG22 ILE A 87 -2.496 -7.388 -3.738 1.00 0.00 H new ATOM 0 HG23 ILE A 87 -2.484 -6.584 -2.150 1.00 0.00 H new ATOM 0 HD11 ILE A 87 -1.452 -9.828 0.653 1.00 0.00 H new ATOM 0 HD12 ILE A 87 -1.742 -10.669 -0.888 1.00 0.00 H new ATOM 0 HD13 ILE A 87 -0.755 -9.189 -0.854 1.00 0.00 H new ATOM 1335 N PRO A 88 -4.472 -7.724 -4.659 1.00 0.00 N ATOM 1336 CA PRO A 88 -4.551 -6.898 -5.868 1.00 0.00 C ATOM 1337 C PRO A 88 -5.990 -6.583 -6.261 1.00 0.00 C ATOM 1338 O PRO A 88 -6.236 -5.869 -7.235 1.00 0.00 O ATOM 1339 CB PRO A 88 -3.884 -7.769 -6.936 1.00 0.00 C ATOM 1340 CG PRO A 88 -4.058 -9.166 -6.450 1.00 0.00 C ATOM 1341 CD PRO A 88 -4.007 -9.091 -4.948 1.00 0.00 C ATOM 0 HA PRO A 88 -4.075 -5.927 -5.731 1.00 0.00 H new ATOM 0 HB2 PRO A 88 -4.352 -7.628 -7.910 1.00 0.00 H new ATOM 0 HB3 PRO A 88 -2.829 -7.518 -7.049 1.00 0.00 H new ATOM 0 HG2 PRO A 88 -5.007 -9.581 -6.788 1.00 0.00 H new ATOM 0 HG3 PRO A 88 -3.271 -9.814 -6.835 1.00 0.00 H new ATOM 0 HD2 PRO A 88 -4.650 -9.840 -4.486 1.00 0.00 H new ATOM 0 HD3 PRO A 88 -2.998 -9.261 -4.571 1.00 0.00 H new ATOM 1349 N LYS A 89 -6.938 -7.116 -5.499 1.00 0.00 N ATOM 1350 CA LYS A 89 -8.353 -6.889 -5.766 1.00 0.00 C ATOM 1351 C LYS A 89 -8.864 -5.674 -4.998 1.00 0.00 C ATOM 1352 O LYS A 89 -9.846 -5.044 -5.394 1.00 0.00 O ATOM 1353 CB LYS A 89 -9.170 -8.127 -5.386 1.00 0.00 C ATOM 1354 CG LYS A 89 -10.656 -7.984 -5.663 1.00 0.00 C ATOM 1355 CD LYS A 89 -11.008 -8.449 -7.066 1.00 0.00 C ATOM 1356 CE LYS A 89 -12.304 -7.818 -7.553 1.00 0.00 C ATOM 1357 NZ LYS A 89 -13.489 -8.364 -6.837 1.00 0.00 N ATOM 0 H LYS A 89 -6.752 -7.709 -4.690 1.00 0.00 H new ATOM 0 HA LYS A 89 -8.470 -6.698 -6.833 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -8.788 -8.987 -5.936 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -9.025 -8.336 -4.326 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -11.221 -8.565 -4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -10.952 -6.942 -5.539 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -10.198 -8.193 -7.749 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -11.104 -9.535 -7.077 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -12.259 -6.738 -7.410 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -12.414 -7.993 -8.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -14.352 -7.909 -7.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -13.547 -9.390 -6.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -13.397 -8.174 -5.819 1.00 0.00 H new ATOM 1371 N LEU A 90 -8.194 -5.352 -3.897 1.00 0.00 N ATOM 1372 CA LEU A 90 -8.579 -4.210 -3.074 1.00 0.00 C ATOM 1373 C LEU A 90 -7.997 -2.916 -3.630 1.00 0.00 C ATOM 1374 O LEU A 90 -8.637 -1.865 -3.584 1.00 0.00 O ATOM 1375 CB LEU A 90 -8.111 -4.416 -1.632 1.00 0.00 C ATOM 1376 CG LEU A 90 -7.847 -3.144 -0.825 1.00 0.00 C ATOM 1377 CD1 LEU A 90 -8.038 -3.405 0.661 1.00 0.00 C ATOM 1378 CD2 LEU A 90 -6.445 -2.620 -1.100 1.00 0.00 C ATOM 0 H LEU A 90 -7.382 -5.865 -3.553 1.00 0.00 H new ATOM 0 HA LEU A 90 -9.666 -4.132 -3.090 1.00 0.00 H new ATOM 0 HB2 LEU A 90 -8.863 -5.006 -1.108 1.00 0.00 H new ATOM 0 HB3 LEU A 90 -7.196 -5.008 -1.649 1.00 0.00 H new ATOM 0 HG LEU A 90 -8.565 -2.385 -1.135 1.00 0.00 H new ATOM 0 HD11 LEU A 90 -7.846 -2.489 1.219 1.00 0.00 H new ATOM 0 HD12 LEU A 90 -9.061 -3.734 0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 90 -7.344 -4.180 0.986 1.00 0.00 H new ATOM 0 HD21 LEU A 90 -6.274 -1.715 -0.518 1.00 0.00 H new ATOM 0 HD22 LEU A 90 -5.712 -3.376 -0.818 1.00 0.00 H new ATOM 0 HD23 LEU A 90 -6.343 -2.393 -2.161 1.00 0.00 H new ATOM 1390 N ILE A 91 -6.779 -2.999 -4.157 1.00 0.00 N ATOM 1391 CA ILE A 91 -6.112 -1.835 -4.726 1.00 0.00 C ATOM 1392 C ILE A 91 -6.901 -1.268 -5.902 1.00 0.00 C ATOM 1393 O ILE A 91 -7.009 -0.052 -6.063 1.00 0.00 O ATOM 1394 CB ILE A 91 -4.687 -2.177 -5.196 1.00 0.00 C ATOM 1395 CG1 ILE A 91 -3.904 -2.856 -4.071 1.00 0.00 C ATOM 1396 CG2 ILE A 91 -3.967 -0.920 -5.666 1.00 0.00 C ATOM 1397 CD1 ILE A 91 -3.628 -1.947 -2.892 1.00 0.00 C ATOM 0 H ILE A 91 -6.235 -3.861 -4.201 1.00 0.00 H new ATOM 0 HA ILE A 91 -6.056 -1.087 -3.936 1.00 0.00 H new ATOM 0 HB ILE A 91 -4.754 -2.869 -6.035 1.00 0.00 H new ATOM 0 HG12 ILE A 91 -4.461 -3.727 -3.725 1.00 0.00 H new ATOM 0 HG13 ILE A 91 -2.957 -3.221 -4.468 1.00 0.00 H new ATOM 0 HG21 ILE A 91 -2.961 -1.179 -5.995 1.00 0.00 H new ATOM 0 HG22 ILE A 91 -4.517 -0.474 -6.495 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -3.908 -0.206 -4.845 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -3.070 -2.495 -2.133 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -3.044 -1.089 -3.223 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -4.572 -1.602 -2.470 1.00 0.00 H new ATOM 1409 N HIS A 92 -7.452 -2.158 -6.721 1.00 0.00 N ATOM 1410 CA HIS A 92 -8.234 -1.748 -7.882 1.00 0.00 C ATOM 1411 C HIS A 92 -9.222 -0.646 -7.508 1.00 0.00 C ATOM 1412 O HIS A 92 -9.325 0.368 -8.199 1.00 0.00 O ATOM 1413 CB HIS A 92 -8.984 -2.944 -8.467 1.00 0.00 C ATOM 1414 CG HIS A 92 -9.576 -2.678 -9.817 1.00 0.00 C ATOM 1415 ND1 HIS A 92 -8.854 -2.774 -10.988 1.00 0.00 N ATOM 1416 CD2 HIS A 92 -10.829 -2.319 -10.179 1.00 0.00 C ATOM 1417 CE1 HIS A 92 -9.638 -2.483 -12.011 1.00 0.00 C ATOM 1418 NE2 HIS A 92 -10.842 -2.204 -11.547 1.00 0.00 N ATOM 0 H HIS A 92 -7.371 -3.168 -6.602 1.00 0.00 H new ATOM 0 HA HIS A 92 -7.547 -1.358 -8.633 1.00 0.00 H new ATOM 0 HB2 HIS A 92 -8.301 -3.791 -8.539 1.00 0.00 H new ATOM 0 HB3 HIS A 92 -9.780 -3.234 -7.781 1.00 0.00 H new ATOM 0 HD2 HIS A 92 -11.664 -2.154 -9.515 1.00 0.00 H new ATOM 0 HE1 HIS A 92 -9.344 -2.475 -13.050 1.00 0.00 H new ATOM 0 HE2 HIS A 92 -11.650 -1.945 -12.113 1.00 0.00 H new ATOM 1427 N TYR A 93 -9.947 -0.853 -6.415 1.00 0.00 N ATOM 1428 CA TYR A 93 -10.929 0.121 -5.953 1.00 0.00 C ATOM 1429 C TYR A 93 -10.254 1.434 -5.569 1.00 0.00 C ATOM 1430 O TYR A 93 -10.619 2.500 -6.064 1.00 0.00 O ATOM 1431 CB TYR A 93 -11.706 -0.435 -4.758 1.00 0.00 C ATOM 1432 CG TYR A 93 -12.951 -1.199 -5.148 1.00 0.00 C ATOM 1433 CD1 TYR A 93 -12.879 -2.297 -5.996 1.00 0.00 C ATOM 1434 CD2 TYR A 93 -14.199 -0.821 -4.669 1.00 0.00 C ATOM 1435 CE1 TYR A 93 -14.015 -2.998 -6.355 1.00 0.00 C ATOM 1436 CE2 TYR A 93 -15.340 -1.516 -5.022 1.00 0.00 C ATOM 1437 CZ TYR A 93 -15.242 -2.603 -5.866 1.00 0.00 C ATOM 1438 OH TYR A 93 -16.376 -3.298 -6.221 1.00 0.00 O ATOM 0 H TYR A 93 -9.873 -1.687 -5.832 1.00 0.00 H new ATOM 0 HA TYR A 93 -11.623 0.316 -6.770 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -11.052 -1.091 -4.184 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -11.986 0.389 -4.102 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -11.919 -2.608 -6.381 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -14.279 0.031 -4.010 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -13.942 -3.850 -7.015 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -16.303 -1.210 -4.640 1.00 0.00 H new ATOM 0 HH TYR A 93 -17.157 -2.892 -5.790 1.00 0.00 H new ATOM 1448 N HIS A 94 -9.265 1.348 -4.684 1.00 0.00 N ATOM 1449 CA HIS A 94 -8.538 2.529 -4.233 1.00 0.00 C ATOM 1450 C HIS A 94 -8.083 3.373 -5.420 1.00 0.00 C ATOM 1451 O HIS A 94 -8.322 4.579 -5.464 1.00 0.00 O ATOM 1452 CB HIS A 94 -7.331 2.119 -3.391 1.00 0.00 C ATOM 1453 CG HIS A 94 -7.690 1.656 -2.012 1.00 0.00 C ATOM 1454 ND1 HIS A 94 -7.018 0.871 -1.138 1.00 0.00 N flip ATOM 1455 CD2 HIS A 94 -8.870 2.000 -1.388 1.00 0.00 C flip ATOM 1456 CE1 HIS A 94 -7.796 0.757 -0.012 1.00 0.00 C flip ATOM 1457 NE2 HIS A 94 -8.908 1.448 -0.188 1.00 0.00 N flip ATOM 0 H HIS A 94 -8.949 0.473 -4.266 1.00 0.00 H new ATOM 0 HA HIS A 94 -9.212 3.129 -3.621 1.00 0.00 H new ATOM 0 HB2 HIS A 94 -6.795 1.321 -3.905 1.00 0.00 H new ATOM 0 HB3 HIS A 94 -6.648 2.965 -3.315 1.00 0.00 H new ATOM 0 HD1 HIS A 94 -6.104 0.444 -1.288 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -9.643 2.623 -1.813 1.00 0.00 H new ATOM 0 HE1 HIS A 94 -7.540 0.194 0.873 1.00 0.00 H new ATOM 1466 N GLN A 95 -7.425 2.728 -6.380 1.00 0.00 N ATOM 1467 CA GLN A 95 -6.935 3.421 -7.566 1.00 0.00 C ATOM 1468 C GLN A 95 -8.009 4.337 -8.144 1.00 0.00 C ATOM 1469 O GLN A 95 -7.732 5.480 -8.513 1.00 0.00 O ATOM 1470 CB GLN A 95 -6.488 2.410 -8.624 1.00 0.00 C ATOM 1471 CG GLN A 95 -5.267 1.602 -8.216 1.00 0.00 C ATOM 1472 CD GLN A 95 -4.718 0.760 -9.351 1.00 0.00 C ATOM 1473 OE1 GLN A 95 -5.112 -0.393 -9.530 1.00 0.00 O ATOM 1474 NE2 GLN A 95 -3.803 1.333 -10.124 1.00 0.00 N ATOM 0 H GLN A 95 -7.220 1.729 -6.359 1.00 0.00 H new ATOM 0 HA GLN A 95 -6.081 4.032 -7.273 1.00 0.00 H new ATOM 0 HB2 GLN A 95 -7.312 1.727 -8.833 1.00 0.00 H new ATOM 0 HB3 GLN A 95 -6.270 2.940 -9.551 1.00 0.00 H new ATOM 0 HG2 GLN A 95 -4.490 2.279 -7.862 1.00 0.00 H new ATOM 0 HG3 GLN A 95 -5.528 0.953 -7.381 1.00 0.00 H new ATOM 0 HE21 GLN A 95 -3.506 2.291 -9.939 1.00 0.00 H new ATOM 0 HE22 GLN A 95 -3.397 0.815 -10.903 1.00 0.00 H new ATOM 1483 N HIS A 96 -9.235 3.830 -8.219 1.00 0.00 N ATOM 1484 CA HIS A 96 -10.350 4.604 -8.752 1.00 0.00 C ATOM 1485 C HIS A 96 -10.908 5.552 -7.695 1.00 0.00 C ATOM 1486 O HIS A 96 -10.809 6.772 -7.827 1.00 0.00 O ATOM 1487 CB HIS A 96 -11.455 3.671 -9.250 1.00 0.00 C ATOM 1488 CG HIS A 96 -11.208 3.131 -10.625 1.00 0.00 C ATOM 1489 ND1 HIS A 96 -11.977 3.472 -11.717 1.00 0.00 N ATOM 1490 CD2 HIS A 96 -10.269 2.271 -11.083 1.00 0.00 C ATOM 1491 CE1 HIS A 96 -11.524 2.843 -12.786 1.00 0.00 C ATOM 1492 NE2 HIS A 96 -10.487 2.107 -12.428 1.00 0.00 N ATOM 0 H HIS A 96 -9.482 2.887 -7.918 1.00 0.00 H new ATOM 0 HA HIS A 96 -9.981 5.197 -9.589 1.00 0.00 H new ATOM 0 HB2 HIS A 96 -11.557 2.838 -8.554 1.00 0.00 H new ATOM 0 HB3 HIS A 96 -12.403 4.209 -9.245 1.00 0.00 H new ATOM 0 HD2 HIS A 96 -9.492 1.801 -10.498 1.00 0.00 H new ATOM 0 HE1 HIS A 96 -11.932 2.918 -13.783 1.00 0.00 H new ATOM 0 HE2 HIS A 96 -9.938 1.514 -13.050 1.00 0.00 H new ATOM 1501 N ASN A 97 -11.494 4.984 -6.646 1.00 0.00 N ATOM 1502 CA ASN A 97 -12.068 5.778 -5.567 1.00 0.00 C ATOM 1503 C ASN A 97 -11.613 5.259 -4.207 1.00 0.00 C ATOM 1504 O ASN A 97 -11.778 4.080 -3.895 1.00 0.00 O ATOM 1505 CB ASN A 97 -13.596 5.759 -5.648 1.00 0.00 C ATOM 1506 CG ASN A 97 -14.152 4.351 -5.742 1.00 0.00 C ATOM 1507 OD1 ASN A 97 -14.332 3.674 -4.730 1.00 0.00 O ATOM 1508 ND2 ASN A 97 -14.426 3.904 -6.962 1.00 0.00 N ATOM 0 H ASN A 97 -11.584 3.976 -6.521 1.00 0.00 H new ATOM 0 HA ASN A 97 -11.718 6.804 -5.680 1.00 0.00 H new ATOM 0 HB2 ASN A 97 -14.010 6.252 -4.769 1.00 0.00 H new ATOM 0 HB3 ASN A 97 -13.918 6.333 -6.517 1.00 0.00 H new ATOM 0 HD21 ASN A 97 -14.802 2.964 -7.088 1.00 0.00 H new ATOM 0 HD22 ASN A 97 -14.261 4.500 -7.773 1.00 0.00 H new ATOM 1515 N SER A 98 -11.040 6.147 -3.401 1.00 0.00 N ATOM 1516 CA SER A 98 -10.559 5.777 -2.075 1.00 0.00 C ATOM 1517 C SER A 98 -11.653 5.080 -1.274 1.00 0.00 C ATOM 1518 O SER A 98 -12.829 5.128 -1.635 1.00 0.00 O ATOM 1519 CB SER A 98 -10.072 7.018 -1.322 1.00 0.00 C ATOM 1520 OG SER A 98 -11.156 7.862 -0.976 1.00 0.00 O ATOM 0 H SER A 98 -10.898 7.128 -3.643 1.00 0.00 H new ATOM 0 HA SER A 98 -9.727 5.084 -2.198 1.00 0.00 H new ATOM 0 HB2 SER A 98 -9.541 6.715 -0.420 1.00 0.00 H new ATOM 0 HB3 SER A 98 -9.362 7.567 -1.940 1.00 0.00 H new ATOM 0 HG SER A 98 -10.819 8.646 -0.495 1.00 0.00 H new ATOM 1526 N ALA A 99 -11.258 4.431 -0.184 1.00 0.00 N ATOM 1527 CA ALA A 99 -12.205 3.725 0.670 1.00 0.00 C ATOM 1528 C ALA A 99 -11.801 3.827 2.138 1.00 0.00 C ATOM 1529 O ALA A 99 -10.852 3.179 2.577 1.00 0.00 O ATOM 1530 CB ALA A 99 -12.309 2.266 0.250 1.00 0.00 C ATOM 0 H ALA A 99 -10.288 4.379 0.129 1.00 0.00 H new ATOM 0 HA ALA A 99 -13.181 4.195 0.554 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -13.020 1.751 0.896 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -12.651 2.208 -0.783 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -11.331 1.792 0.336 1.00 0.00 H new ATOM 1536 N GLY A 100 -12.529 4.646 2.891 1.00 0.00 N ATOM 1537 CA GLY A 100 -12.231 4.818 4.301 1.00 0.00 C ATOM 1538 C GLY A 100 -11.103 5.801 4.540 1.00 0.00 C ATOM 1539 O GLY A 100 -10.779 6.607 3.668 1.00 0.00 O ATOM 0 H GLY A 100 -13.319 5.193 2.550 1.00 0.00 H new ATOM 0 HA2 GLY A 100 -13.126 5.164 4.819 1.00 0.00 H new ATOM 0 HA3 GLY A 100 -11.966 3.853 4.733 1.00 0.00 H new ATOM 1543 N MET A 101 -10.506 5.738 5.724 1.00 0.00 N ATOM 1544 CA MET A 101 -9.407 6.632 6.074 1.00 0.00 C ATOM 1545 C MET A 101 -8.223 6.432 5.135 1.00 0.00 C ATOM 1546 O MET A 101 -7.524 7.387 4.791 1.00 0.00 O ATOM 1547 CB MET A 101 -8.970 6.395 7.522 1.00 0.00 C ATOM 1548 CG MET A 101 -9.904 7.014 8.548 1.00 0.00 C ATOM 1549 SD MET A 101 -10.149 8.781 8.287 1.00 0.00 S ATOM 1550 CE MET A 101 -8.804 9.457 9.259 1.00 0.00 C ATOM 0 H MET A 101 -10.763 5.078 6.458 1.00 0.00 H new ATOM 0 HA MET A 101 -9.760 7.658 5.971 1.00 0.00 H new ATOM 0 HB2 MET A 101 -8.906 5.322 7.702 1.00 0.00 H new ATOM 0 HB3 MET A 101 -7.969 6.802 7.662 1.00 0.00 H new ATOM 0 HG2 MET A 101 -10.868 6.508 8.508 1.00 0.00 H new ATOM 0 HG3 MET A 101 -9.500 6.851 9.547 1.00 0.00 H new ATOM 0 HE1 MET A 101 -8.822 10.545 9.197 1.00 0.00 H new ATOM 0 HE2 MET A 101 -8.917 9.150 10.299 1.00 0.00 H new ATOM 0 HE3 MET A 101 -7.854 9.087 8.873 1.00 0.00 H new ATOM 1560 N ILE A 102 -8.003 5.189 4.722 1.00 0.00 N ATOM 1561 CA ILE A 102 -6.904 4.866 3.820 1.00 0.00 C ATOM 1562 C ILE A 102 -6.706 5.964 2.780 1.00 0.00 C ATOM 1563 O ILE A 102 -7.624 6.299 2.031 1.00 0.00 O ATOM 1564 CB ILE A 102 -7.143 3.527 3.098 1.00 0.00 C ATOM 1565 CG1 ILE A 102 -7.209 2.381 4.110 1.00 0.00 C ATOM 1566 CG2 ILE A 102 -6.047 3.275 2.074 1.00 0.00 C ATOM 1567 CD1 ILE A 102 -5.942 2.216 4.918 1.00 0.00 C ATOM 0 H ILE A 102 -8.571 4.388 4.998 1.00 0.00 H new ATOM 0 HA ILE A 102 -6.006 4.783 4.433 1.00 0.00 H new ATOM 0 HB ILE A 102 -8.098 3.579 2.574 1.00 0.00 H new ATOM 0 HG12 ILE A 102 -8.044 2.554 4.789 1.00 0.00 H new ATOM 0 HG13 ILE A 102 -7.417 1.451 3.581 1.00 0.00 H new ATOM 0 HG21 ILE A 102 -6.230 2.325 1.572 1.00 0.00 H new ATOM 0 HG22 ILE A 102 -6.044 4.079 1.339 1.00 0.00 H new ATOM 0 HG23 ILE A 102 -5.080 3.240 2.577 1.00 0.00 H new ATOM 0 HD11 ILE A 102 -6.060 1.386 5.615 1.00 0.00 H new ATOM 0 HD12 ILE A 102 -5.107 2.011 4.248 1.00 0.00 H new ATOM 0 HD13 ILE A 102 -5.744 3.132 5.475 1.00 0.00 H new ATOM 1579 N THR A 103 -5.499 6.521 2.738 1.00 0.00 N ATOM 1580 CA THR A 103 -5.179 7.579 1.790 1.00 0.00 C ATOM 1581 C THR A 103 -5.529 7.167 0.366 1.00 0.00 C ATOM 1582 O THR A 103 -5.627 5.978 0.060 1.00 0.00 O ATOM 1583 CB THR A 103 -3.686 7.955 1.851 1.00 0.00 C ATOM 1584 OG1 THR A 103 -3.352 8.429 3.160 1.00 0.00 O ATOM 1585 CG2 THR A 103 -3.354 9.023 0.820 1.00 0.00 C ATOM 0 H THR A 103 -4.728 6.256 3.350 1.00 0.00 H new ATOM 0 HA THR A 103 -5.777 8.446 2.071 1.00 0.00 H new ATOM 0 HB THR A 103 -3.101 7.063 1.628 1.00 0.00 H new ATOM 0 HG1 THR A 103 -2.438 8.782 3.157 1.00 0.00 H new ATOM 0 HG21 THR A 103 -2.295 9.272 0.882 1.00 0.00 H new ATOM 0 HG22 THR A 103 -3.581 8.648 -0.178 1.00 0.00 H new ATOM 0 HG23 THR A 103 -3.949 9.915 1.016 1.00 0.00 H new ATOM 1593 N ARG A 104 -5.719 8.156 -0.502 1.00 0.00 N ATOM 1594 CA ARG A 104 -6.060 7.895 -1.895 1.00 0.00 C ATOM 1595 C ARG A 104 -4.816 7.543 -2.703 1.00 0.00 C ATOM 1596 O ARG A 104 -4.013 8.415 -3.039 1.00 0.00 O ATOM 1597 CB ARG A 104 -6.753 9.113 -2.510 1.00 0.00 C ATOM 1598 CG ARG A 104 -7.190 8.902 -3.950 1.00 0.00 C ATOM 1599 CD ARG A 104 -7.837 10.153 -4.524 1.00 0.00 C ATOM 1600 NE ARG A 104 -7.827 10.154 -5.985 1.00 0.00 N ATOM 1601 CZ ARG A 104 -8.261 11.170 -6.723 1.00 0.00 C ATOM 1602 NH1 ARG A 104 -8.734 12.263 -6.139 1.00 0.00 N ATOM 1603 NH2 ARG A 104 -8.219 11.095 -8.047 1.00 0.00 N ATOM 0 H ARG A 104 -5.642 9.145 -0.265 1.00 0.00 H new ATOM 0 HA ARG A 104 -6.742 7.045 -1.922 1.00 0.00 H new ATOM 0 HB2 ARG A 104 -7.625 9.367 -1.908 1.00 0.00 H new ATOM 0 HB3 ARG A 104 -6.076 9.966 -2.466 1.00 0.00 H new ATOM 0 HG2 ARG A 104 -6.327 8.626 -4.557 1.00 0.00 H new ATOM 0 HG3 ARG A 104 -7.894 8.071 -4.000 1.00 0.00 H new ATOM 0 HD2 ARG A 104 -8.865 10.225 -4.169 1.00 0.00 H new ATOM 0 HD3 ARG A 104 -7.310 11.034 -4.157 1.00 0.00 H new ATOM 0 HE ARG A 104 -7.467 9.329 -6.465 1.00 0.00 H new ATOM 0 HH11 ARG A 104 -8.765 12.325 -5.121 1.00 0.00 H new ATOM 0 HH12 ARG A 104 -9.067 13.042 -6.708 1.00 0.00 H new ATOM 0 HH21 ARG A 104 -7.853 10.257 -8.499 1.00 0.00 H new ATOM 0 HH22 ARG A 104 -8.552 11.875 -8.613 1.00 0.00 H new ATOM 1617 N LEU A 105 -4.660 6.260 -3.012 1.00 0.00 N ATOM 1618 CA LEU A 105 -3.511 5.793 -3.781 1.00 0.00 C ATOM 1619 C LEU A 105 -3.430 6.505 -5.126 1.00 0.00 C ATOM 1620 O LEU A 105 -4.144 6.160 -6.068 1.00 0.00 O ATOM 1621 CB LEU A 105 -3.599 4.281 -3.996 1.00 0.00 C ATOM 1622 CG LEU A 105 -3.930 3.444 -2.760 1.00 0.00 C ATOM 1623 CD1 LEU A 105 -3.872 1.960 -3.087 1.00 0.00 C ATOM 1624 CD2 LEU A 105 -2.979 3.778 -1.619 1.00 0.00 C ATOM 0 H LEU A 105 -5.314 5.525 -2.742 1.00 0.00 H new ATOM 0 HA LEU A 105 -2.608 6.022 -3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 105 -4.356 4.086 -4.755 1.00 0.00 H new ATOM 0 HB3 LEU A 105 -2.647 3.936 -4.399 1.00 0.00 H new ATOM 0 HG LEU A 105 -4.945 3.685 -2.444 1.00 0.00 H new ATOM 0 HD11 LEU A 105 -4.110 1.381 -2.195 1.00 0.00 H new ATOM 0 HD12 LEU A 105 -4.594 1.732 -3.871 1.00 0.00 H new ATOM 0 HD13 LEU A 105 -2.870 1.702 -3.430 1.00 0.00 H new ATOM 0 HD21 LEU A 105 -3.229 3.173 -0.748 1.00 0.00 H new ATOM 0 HD22 LEU A 105 -1.955 3.566 -1.925 1.00 0.00 H new ATOM 0 HD23 LEU A 105 -3.071 4.834 -1.366 1.00 0.00 H new ATOM 1636 N ARG A 106 -2.553 7.501 -5.210 1.00 0.00 N ATOM 1637 CA ARG A 106 -2.377 8.261 -6.441 1.00 0.00 C ATOM 1638 C ARG A 106 -1.674 7.422 -7.504 1.00 0.00 C ATOM 1639 O ARG A 106 -2.265 7.073 -8.527 1.00 0.00 O ATOM 1640 CB ARG A 106 -1.574 9.535 -6.169 1.00 0.00 C ATOM 1641 CG ARG A 106 -1.596 10.528 -7.320 1.00 0.00 C ATOM 1642 CD ARG A 106 -1.466 11.959 -6.823 1.00 0.00 C ATOM 1643 NE ARG A 106 -2.615 12.366 -6.018 1.00 0.00 N ATOM 1644 CZ ARG A 106 -3.769 12.769 -6.536 1.00 0.00 C ATOM 1645 NH1 ARG A 106 -3.927 12.819 -7.852 1.00 0.00 N ATOM 1646 NH2 ARG A 106 -4.769 13.124 -5.739 1.00 0.00 N ATOM 0 H ARG A 106 -1.954 7.800 -4.440 1.00 0.00 H new ATOM 0 HA ARG A 106 -3.365 8.534 -6.813 1.00 0.00 H new ATOM 0 HB2 ARG A 106 -1.969 10.019 -5.276 1.00 0.00 H new ATOM 0 HB3 ARG A 106 -0.540 9.264 -5.954 1.00 0.00 H new ATOM 0 HG2 ARG A 106 -0.782 10.306 -8.009 1.00 0.00 H new ATOM 0 HG3 ARG A 106 -2.526 10.419 -7.879 1.00 0.00 H new ATOM 0 HD2 ARG A 106 -0.556 12.056 -6.231 1.00 0.00 H new ATOM 0 HD3 ARG A 106 -1.364 12.631 -7.675 1.00 0.00 H new ATOM 0 HE ARG A 106 -2.526 12.339 -5.002 1.00 0.00 H new ATOM 0 HH11 ARG A 106 -3.161 12.547 -8.468 1.00 0.00 H new ATOM 0 HH12 ARG A 106 -4.815 13.129 -8.248 1.00 0.00 H new ATOM 0 HH21 ARG A 106 -4.652 13.088 -4.726 1.00 0.00 H new ATOM 0 HH22 ARG A 106 -5.655 13.433 -6.139 1.00 0.00 H new ATOM 1660 N HIS A 107 -0.408 7.101 -7.255 1.00 0.00 N ATOM 1661 CA HIS A 107 0.376 6.301 -8.191 1.00 0.00 C ATOM 1662 C HIS A 107 1.128 5.194 -7.461 1.00 0.00 C ATOM 1663 O HIS A 107 1.547 5.346 -6.313 1.00 0.00 O ATOM 1664 CB HIS A 107 1.362 7.189 -8.950 1.00 0.00 C ATOM 1665 CG HIS A 107 0.765 7.858 -10.150 1.00 0.00 C ATOM 1666 ND1 HIS A 107 0.331 7.167 -11.260 1.00 0.00 N ATOM 1667 CD2 HIS A 107 0.529 9.167 -10.407 1.00 0.00 C ATOM 1668 CE1 HIS A 107 -0.144 8.019 -12.150 1.00 0.00 C ATOM 1669 NE2 HIS A 107 -0.036 9.240 -11.657 1.00 0.00 N ATOM 0 H HIS A 107 0.097 7.382 -6.414 1.00 0.00 H new ATOM 0 HA HIS A 107 -0.310 5.841 -8.903 1.00 0.00 H new ATOM 0 HB2 HIS A 107 1.747 7.952 -8.273 1.00 0.00 H new ATOM 0 HB3 HIS A 107 2.213 6.585 -9.266 1.00 0.00 H new ATOM 0 HD2 HIS A 107 0.745 9.998 -9.752 1.00 0.00 H new ATOM 0 HE1 HIS A 107 -0.551 7.762 -13.116 1.00 0.00 H new ATOM 0 HE2 HIS A 107 -0.325 10.097 -12.128 1.00 0.00 H new ATOM 1678 N PRO A 108 1.304 4.051 -8.139 1.00 0.00 N ATOM 1679 CA PRO A 108 2.007 2.894 -7.576 1.00 0.00 C ATOM 1680 C PRO A 108 3.502 3.145 -7.417 1.00 0.00 C ATOM 1681 O PRO A 108 4.062 4.043 -8.046 1.00 0.00 O ATOM 1682 CB PRO A 108 1.756 1.789 -8.605 1.00 0.00 C ATOM 1683 CG PRO A 108 1.515 2.512 -9.885 1.00 0.00 C ATOM 1684 CD PRO A 108 0.832 3.799 -9.512 1.00 0.00 C ATOM 0 HA PRO A 108 1.652 2.650 -6.575 1.00 0.00 H new ATOM 0 HB2 PRO A 108 2.612 1.119 -8.684 1.00 0.00 H new ATOM 0 HB3 PRO A 108 0.897 1.177 -8.328 1.00 0.00 H new ATOM 0 HG2 PRO A 108 2.452 2.705 -10.407 1.00 0.00 H new ATOM 0 HG3 PRO A 108 0.893 1.920 -10.556 1.00 0.00 H new ATOM 0 HD2 PRO A 108 1.107 4.610 -10.187 1.00 0.00 H new ATOM 0 HD3 PRO A 108 -0.253 3.704 -9.553 1.00 0.00 H new ATOM 1692 N VAL A 109 4.145 2.345 -6.571 1.00 0.00 N ATOM 1693 CA VAL A 109 5.577 2.480 -6.331 1.00 0.00 C ATOM 1694 C VAL A 109 6.219 1.123 -6.064 1.00 0.00 C ATOM 1695 O VAL A 109 5.717 0.334 -5.265 1.00 0.00 O ATOM 1696 CB VAL A 109 5.861 3.414 -5.140 1.00 0.00 C ATOM 1697 CG1 VAL A 109 7.337 3.377 -4.772 1.00 0.00 C ATOM 1698 CG2 VAL A 109 5.418 4.834 -5.459 1.00 0.00 C ATOM 0 H VAL A 109 3.697 1.597 -6.041 1.00 0.00 H new ATOM 0 HA VAL A 109 6.010 2.913 -7.233 1.00 0.00 H new ATOM 0 HB VAL A 109 5.288 3.063 -4.281 1.00 0.00 H new ATOM 0 HG11 VAL A 109 7.518 4.043 -3.929 1.00 0.00 H new ATOM 0 HG12 VAL A 109 7.618 2.360 -4.498 1.00 0.00 H new ATOM 0 HG13 VAL A 109 7.933 3.701 -5.625 1.00 0.00 H new ATOM 0 HG21 VAL A 109 5.626 5.480 -4.606 1.00 0.00 H new ATOM 0 HG22 VAL A 109 5.962 5.197 -6.331 1.00 0.00 H new ATOM 0 HG23 VAL A 109 4.348 4.843 -5.668 1.00 0.00 H new ATOM 1708 N SER A 110 7.334 0.859 -6.738 1.00 0.00 N ATOM 1709 CA SER A 110 8.044 -0.404 -6.577 1.00 0.00 C ATOM 1710 C SER A 110 9.380 -0.190 -5.873 1.00 0.00 C ATOM 1711 O SER A 110 10.077 0.792 -6.126 1.00 0.00 O ATOM 1712 CB SER A 110 8.273 -1.063 -7.938 1.00 0.00 C ATOM 1713 OG SER A 110 7.064 -1.150 -8.672 1.00 0.00 O ATOM 0 H SER A 110 7.765 1.503 -7.401 1.00 0.00 H new ATOM 0 HA SER A 110 7.429 -1.061 -5.962 1.00 0.00 H new ATOM 0 HB2 SER A 110 9.006 -0.489 -8.505 1.00 0.00 H new ATOM 0 HB3 SER A 110 8.689 -2.060 -7.797 1.00 0.00 H new ATOM 0 HG SER A 110 6.307 -0.955 -8.080 1.00 0.00 H new