USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 452 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 17 CYS SG : rot 180:sc= -0.225 USER MOD Set 1.2: A 31 LYS NZ :NH3+ -162:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0.549 K(o=0.55,f=-1.3!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0.11 X(o=0.11,f=-0.31) USER MOD Single : A 18 SER OG : rot 180:sc= 0.173 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0572 USER MOD Single : A 22 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0647) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.179 K(o=-0.18,f=-3.4!) USER MOD Single : A 26 HIS : no HD1:sc= -0.613 X(o=-0.61,f=-0.32) USER MOD Single : A 28 ASN : amide:sc=-0.00721 X(o=-0.0072,f=-0.19) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc=-0.00272 X(o=-0.0027,f=-0.5) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0.936 K(o=0.94,f=0) USER MOD Single : A 41 GLN : amide:sc= -0.0447 K(o=-0.045,f=-1.1) USER MOD Single : A 43 ASN : amide:sc= -0.669 K(o=-0.67,f=-3.9!) USER MOD Single : A 50 HIS :FLIP no HD1:sc= -0.195 F(o=-0.82,f=-0.2) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0.0587 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N ASN A 10 -0.253 1.336 6.522 1.00 0.00 N ATOM 98 CA ASN A 10 0.770 0.516 5.889 1.00 0.00 C ATOM 99 C ASN A 10 0.856 0.769 4.377 1.00 0.00 C ATOM 100 O ASN A 10 0.314 1.752 3.867 1.00 0.00 O ATOM 101 CB ASN A 10 0.467 -0.961 6.189 1.00 0.00 C ATOM 102 CG ASN A 10 1.720 -1.745 6.512 1.00 0.00 C ATOM 103 OD1 ASN A 10 2.677 -1.244 7.077 1.00 0.00 O ATOM 104 ND2 ASN A 10 1.721 -3.020 6.186 1.00 0.00 N ATOM 0 HA ASN A 10 1.744 0.785 6.298 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.226 -1.025 7.027 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.030 -1.411 5.329 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.529 -3.602 6.406 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.913 -3.426 5.713 1.00 0.00 H new ATOM 111 N LEU A 11 1.503 -0.126 3.625 1.00 0.00 N ATOM 112 CA LEU A 11 1.484 -0.140 2.170 1.00 0.00 C ATOM 113 C LEU A 11 0.072 -0.486 1.681 1.00 0.00 C ATOM 114 O LEU A 11 -0.605 -1.310 2.295 1.00 0.00 O ATOM 115 CB LEU A 11 2.592 -1.094 1.695 1.00 0.00 C ATOM 116 CG LEU A 11 2.524 -1.458 0.218 1.00 0.00 C ATOM 117 CD1 LEU A 11 2.694 -0.243 -0.690 1.00 0.00 C ATOM 118 CD2 LEU A 11 3.610 -2.503 -0.064 1.00 0.00 C ATOM 0 H LEU A 11 2.066 -0.876 4.026 1.00 0.00 H new ATOM 0 HA LEU A 11 1.702 0.836 1.736 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.560 -0.636 1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.542 -2.010 2.284 1.00 0.00 H new ATOM 0 HG LEU A 11 1.536 -1.862 -0.001 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.638 -0.557 -1.732 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.903 0.478 -0.485 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.663 0.219 -0.502 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.582 -2.781 -1.118 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.588 -2.085 0.176 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.433 -3.386 0.549 1.00 0.00 H new ATOM 130 N LYS A 12 -0.386 0.097 0.568 1.00 0.00 N ATOM 131 CA LYS A 12 -1.489 -0.435 -0.226 1.00 0.00 C ATOM 132 C LYS A 12 -0.962 -0.724 -1.620 1.00 0.00 C ATOM 133 O LYS A 12 -0.055 -0.044 -2.103 1.00 0.00 O ATOM 134 CB LYS A 12 -2.669 0.542 -0.251 1.00 0.00 C ATOM 135 CG LYS A 12 -3.450 0.496 1.074 1.00 0.00 C ATOM 136 CD LYS A 12 -4.939 0.263 0.828 1.00 0.00 C ATOM 137 CE LYS A 12 -5.762 0.211 2.126 1.00 0.00 C ATOM 138 NZ LYS A 12 -6.323 1.524 2.492 1.00 0.00 N ATOM 0 H LYS A 12 0.006 0.961 0.193 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.867 -1.356 0.217 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.304 1.554 -0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.334 0.294 -1.078 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.054 -0.299 1.705 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.310 1.432 1.615 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.325 1.059 0.191 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.070 -0.672 0.284 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.573 -0.507 2.009 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.131 -0.150 2.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.868 1.435 3.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.550 2.205 2.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.947 1.859 1.731 1.00 0.00 H new ATOM 152 N ALA A 13 -1.516 -1.741 -2.269 1.00 0.00 N ATOM 153 CA ALA A 13 -1.199 -2.098 -3.637 1.00 0.00 C ATOM 154 C ALA A 13 -2.513 -2.377 -4.348 1.00 0.00 C ATOM 155 O ALA A 13 -3.384 -3.058 -3.805 1.00 0.00 O ATOM 156 CB ALA A 13 -0.236 -3.286 -3.688 1.00 0.00 C ATOM 0 H ALA A 13 -2.214 -2.352 -1.844 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.681 -1.283 -4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.016 -3.532 -4.727 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.689 -3.027 -3.173 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.694 -4.147 -3.201 1.00 0.00 H new ATOM 162 N GLN A 14 -2.673 -1.820 -5.545 1.00 0.00 N ATOM 163 CA GLN A 14 -3.837 -2.051 -6.371 1.00 0.00 C ATOM 164 C GLN A 14 -3.629 -3.336 -7.177 1.00 0.00 C ATOM 165 O GLN A 14 -2.591 -3.498 -7.827 1.00 0.00 O ATOM 166 CB GLN A 14 -4.033 -0.833 -7.271 1.00 0.00 C ATOM 167 CG GLN A 14 -5.387 -0.892 -7.986 1.00 0.00 C ATOM 168 CD GLN A 14 -5.533 0.217 -9.014 1.00 0.00 C ATOM 169 OE1 GLN A 14 -4.611 0.494 -9.783 1.00 0.00 O ATOM 170 NE2 GLN A 14 -6.667 0.883 -9.044 1.00 0.00 N ATOM 0 H GLN A 14 -1.988 -1.192 -5.966 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.736 -2.182 -5.769 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.971 0.078 -6.675 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.230 -0.787 -8.007 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.497 -1.859 -8.477 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.189 -0.815 -7.252 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.419 0.639 -8.399 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -6.794 1.643 -9.712 1.00 0.00 H new ATOM 179 N ALA A 15 -4.606 -4.239 -7.133 1.00 0.00 N ATOM 180 CA ALA A 15 -4.668 -5.423 -7.976 1.00 0.00 C ATOM 181 C ALA A 15 -4.870 -5.033 -9.439 1.00 0.00 C ATOM 182 O ALA A 15 -5.637 -4.122 -9.751 1.00 0.00 O ATOM 183 CB ALA A 15 -5.805 -6.312 -7.473 1.00 0.00 C ATOM 0 H ALA A 15 -5.396 -4.162 -6.492 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.728 -5.973 -7.921 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.869 -7.207 -8.092 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.612 -6.599 -6.439 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.746 -5.765 -7.528 1.00 0.00 H new ATOM 189 N LEU A 16 -4.202 -5.731 -10.358 1.00 0.00 N ATOM 190 CA LEU A 16 -4.253 -5.420 -11.786 1.00 0.00 C ATOM 191 C LEU A 16 -5.214 -6.338 -12.545 1.00 0.00 C ATOM 192 O LEU A 16 -5.435 -6.126 -13.738 1.00 0.00 O ATOM 193 CB LEU A 16 -2.855 -5.467 -12.423 1.00 0.00 C ATOM 194 CG LEU A 16 -1.817 -4.568 -11.729 1.00 0.00 C ATOM 195 CD1 LEU A 16 -0.435 -4.849 -12.313 1.00 0.00 C ATOM 196 CD2 LEU A 16 -2.155 -3.078 -11.848 1.00 0.00 C ATOM 0 H LEU A 16 -3.609 -6.530 -10.132 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.635 -4.402 -11.866 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.496 -6.496 -12.409 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.934 -5.171 -13.469 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.829 -4.806 -10.665 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.303 -4.214 -11.823 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.177 -5.896 -12.151 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.442 -4.639 -13.383 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.390 -2.490 -11.341 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.191 -2.796 -12.900 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.124 -2.887 -11.387 1.00 0.00 H new ATOM 208 N CYS A 17 -5.782 -7.356 -11.900 1.00 0.00 N ATOM 209 CA CYS A 17 -6.802 -8.231 -12.458 1.00 0.00 C ATOM 210 C CYS A 17 -7.606 -8.868 -11.328 1.00 0.00 C ATOM 211 O CYS A 17 -7.169 -8.886 -10.176 1.00 0.00 O ATOM 212 CB CYS A 17 -6.170 -9.307 -13.356 1.00 0.00 C ATOM 213 SG CYS A 17 -6.940 -9.204 -14.997 1.00 0.00 S ATOM 0 H CYS A 17 -5.533 -7.599 -10.941 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.474 -7.638 -13.078 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.093 -9.154 -13.431 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.322 -10.297 -12.927 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.420 -10.104 -15.778 1.00 0.00 H new ATOM 219 N SER A 18 -8.773 -9.389 -11.667 1.00 0.00 N ATOM 220 CA SER A 18 -9.653 -10.110 -10.769 1.00 0.00 C ATOM 221 C SER A 18 -9.116 -11.534 -10.584 1.00 0.00 C ATOM 222 O SER A 18 -8.701 -12.152 -11.567 1.00 0.00 O ATOM 223 CB SER A 18 -11.059 -10.108 -11.398 1.00 0.00 C ATOM 224 OG SER A 18 -11.038 -9.949 -12.816 1.00 0.00 O ATOM 0 H SER A 18 -9.146 -9.317 -12.614 1.00 0.00 H new ATOM 0 HA SER A 18 -9.701 -9.644 -9.785 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.562 -11.043 -11.151 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.647 -9.303 -10.957 1.00 0.00 H new ATOM 0 HG SER A 18 -11.956 -9.957 -13.160 1.00 0.00 H new ATOM 230 N TRP A 19 -9.149 -12.102 -9.375 1.00 0.00 N ATOM 231 CA TRP A 19 -8.666 -13.454 -9.104 1.00 0.00 C ATOM 232 C TRP A 19 -9.247 -13.986 -7.784 1.00 0.00 C ATOM 233 O TRP A 19 -9.361 -13.233 -6.813 1.00 0.00 O ATOM 234 CB TRP A 19 -7.136 -13.420 -9.047 1.00 0.00 C ATOM 235 CG TRP A 19 -6.479 -14.735 -8.814 1.00 0.00 C ATOM 236 CD1 TRP A 19 -6.871 -15.916 -9.337 1.00 0.00 C ATOM 237 CD2 TRP A 19 -5.364 -15.034 -7.931 1.00 0.00 C ATOM 238 NE1 TRP A 19 -6.132 -16.927 -8.772 1.00 0.00 N ATOM 239 CE2 TRP A 19 -5.226 -16.446 -7.858 1.00 0.00 C ATOM 240 CE3 TRP A 19 -4.505 -14.263 -7.126 1.00 0.00 C ATOM 241 CZ2 TRP A 19 -4.357 -17.063 -6.957 1.00 0.00 C ATOM 242 CZ3 TRP A 19 -3.564 -14.874 -6.279 1.00 0.00 C ATOM 243 CH2 TRP A 19 -3.493 -16.274 -6.181 1.00 0.00 C ATOM 0 H TRP A 19 -9.516 -11.629 -8.550 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.991 -14.126 -9.898 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.763 -13.007 -9.984 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.833 -12.736 -8.254 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.643 -16.046 -10.081 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -6.242 -17.914 -9.003 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.570 -13.185 -7.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -4.349 -18.138 -6.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -2.890 -14.262 -5.698 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -2.781 -16.739 -5.515 1.00 0.00 H new ATOM 254 N THR A 20 -9.592 -15.278 -7.750 1.00 0.00 N ATOM 255 CA THR A 20 -10.209 -15.970 -6.624 1.00 0.00 C ATOM 256 C THR A 20 -9.170 -16.609 -5.690 1.00 0.00 C ATOM 257 O THR A 20 -7.991 -16.748 -6.033 1.00 0.00 O ATOM 258 CB THR A 20 -11.223 -16.998 -7.167 1.00 0.00 C ATOM 259 OG1 THR A 20 -10.751 -17.658 -8.334 1.00 0.00 O ATOM 260 CG2 THR A 20 -12.521 -16.279 -7.535 1.00 0.00 C ATOM 0 H THR A 20 -9.439 -15.895 -8.548 1.00 0.00 H new ATOM 0 HA THR A 20 -10.737 -15.243 -6.007 1.00 0.00 H new ATOM 0 HB THR A 20 -11.378 -17.740 -6.384 1.00 0.00 H new ATOM 0 HG1 THR A 20 -11.424 -18.300 -8.641 1.00 0.00 H new ATOM 0 HG21 THR A 20 -13.241 -17.002 -7.919 1.00 0.00 H new ATOM 0 HG22 THR A 20 -12.932 -15.794 -6.650 1.00 0.00 H new ATOM 0 HG23 THR A 20 -12.317 -15.528 -8.299 1.00 0.00 H new ATOM 268 N ALA A 21 -9.604 -17.016 -4.492 1.00 0.00 N ATOM 269 CA ALA A 21 -8.775 -17.791 -3.582 1.00 0.00 C ATOM 270 C ALA A 21 -8.732 -19.249 -4.035 1.00 0.00 C ATOM 271 O ALA A 21 -9.459 -19.652 -4.948 1.00 0.00 O ATOM 272 CB ALA A 21 -9.274 -17.653 -2.140 1.00 0.00 C ATOM 0 H ALA A 21 -10.537 -16.815 -4.133 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.757 -17.402 -3.604 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.639 -18.241 -1.477 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.238 -16.605 -1.841 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -10.300 -18.014 -2.074 1.00 0.00 H new ATOM 278 N LYS A 22 -7.842 -20.038 -3.428 1.00 0.00 N ATOM 279 CA LYS A 22 -7.531 -21.401 -3.850 1.00 0.00 C ATOM 280 C LYS A 22 -7.245 -22.245 -2.620 1.00 0.00 C ATOM 281 O LYS A 22 -8.103 -23.021 -2.185 1.00 0.00 O ATOM 282 CB LYS A 22 -6.373 -21.405 -4.878 1.00 0.00 C ATOM 283 CG LYS A 22 -6.895 -21.373 -6.323 1.00 0.00 C ATOM 284 CD LYS A 22 -6.946 -19.994 -6.983 1.00 0.00 C ATOM 285 CE LYS A 22 -7.981 -20.001 -8.111 1.00 0.00 C ATOM 286 NZ LYS A 22 -7.647 -20.979 -9.170 1.00 0.00 N ATOM 0 H LYS A 22 -7.308 -19.738 -2.612 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.385 -21.844 -4.363 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.729 -20.543 -4.704 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.760 -22.294 -4.732 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.265 -22.023 -6.931 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.898 -21.798 -6.336 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.204 -19.236 -6.244 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.964 -19.733 -7.378 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.963 -20.235 -7.699 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.047 -19.004 -8.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.296 -20.856 -9.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.669 -20.826 -9.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.742 -21.944 -8.794 1.00 0.00 H new ATOM 300 N LYS A 23 -6.061 -22.043 -2.037 1.00 0.00 N ATOM 301 CA LYS A 23 -5.761 -22.470 -0.677 1.00 0.00 C ATOM 302 C LYS A 23 -6.593 -21.637 0.294 1.00 0.00 C ATOM 303 O LYS A 23 -7.232 -20.661 -0.099 1.00 0.00 O ATOM 304 CB LYS A 23 -4.253 -22.286 -0.415 1.00 0.00 C ATOM 305 CG LYS A 23 -3.371 -23.415 -0.965 1.00 0.00 C ATOM 306 CD LYS A 23 -3.535 -24.703 -0.140 1.00 0.00 C ATOM 307 CE LYS A 23 -4.372 -25.728 -0.905 1.00 0.00 C ATOM 308 NZ LYS A 23 -4.858 -26.815 -0.035 1.00 0.00 N ATOM 0 H LYS A 23 -5.282 -21.576 -2.501 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.010 -23.522 -0.537 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.932 -21.343 -0.857 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.091 -22.206 0.660 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.633 -23.611 -2.005 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.327 -23.103 -0.953 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.555 -25.123 0.088 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.013 -24.473 0.812 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.223 -25.227 -1.367 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.775 -26.151 -1.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.420 -27.485 -0.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.047 -27.312 0.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.450 -26.416 0.721 1.00 0.00 H new ATOM 322 N ASP A 24 -6.513 -21.994 1.570 1.00 0.00 N ATOM 323 CA ASP A 24 -7.093 -21.273 2.688 1.00 0.00 C ATOM 324 C ASP A 24 -6.541 -19.857 2.700 1.00 0.00 C ATOM 325 O ASP A 24 -7.261 -18.909 2.400 1.00 0.00 O ATOM 326 CB ASP A 24 -6.742 -21.963 4.011 1.00 0.00 C ATOM 327 CG ASP A 24 -7.507 -23.257 4.216 1.00 0.00 C ATOM 328 OD1 ASP A 24 -7.153 -24.256 3.554 1.00 0.00 O ATOM 329 OD2 ASP A 24 -8.413 -23.290 5.078 1.00 0.00 O ATOM 0 H ASP A 24 -6.017 -22.836 1.864 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.177 -21.256 2.578 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.672 -22.170 4.036 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.955 -21.285 4.838 1.00 0.00 H new ATOM 334 N ASN A 25 -5.259 -19.701 3.046 1.00 0.00 N ATOM 335 CA ASN A 25 -4.683 -18.401 3.381 1.00 0.00 C ATOM 336 C ASN A 25 -4.267 -17.617 2.134 1.00 0.00 C ATOM 337 O ASN A 25 -3.123 -17.181 2.009 1.00 0.00 O ATOM 338 CB ASN A 25 -3.516 -18.580 4.366 1.00 0.00 C ATOM 339 CG ASN A 25 -3.194 -17.271 5.078 1.00 0.00 C ATOM 340 OD1 ASN A 25 -4.032 -16.388 5.183 1.00 0.00 O ATOM 341 ND2 ASN A 25 -2.003 -17.118 5.625 1.00 0.00 N ATOM 0 H ASN A 25 -4.595 -20.473 3.101 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.453 -17.803 3.869 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.770 -19.344 5.100 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.635 -18.933 3.830 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.782 -16.263 6.135 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.303 -17.855 5.538 1.00 0.00 H new ATOM 348 N HIS A 26 -5.176 -17.476 1.175 1.00 0.00 N ATOM 349 CA HIS A 26 -4.967 -16.883 -0.138 1.00 0.00 C ATOM 350 C HIS A 26 -5.979 -15.748 -0.319 1.00 0.00 C ATOM 351 O HIS A 26 -7.180 -15.960 -0.161 1.00 0.00 O ATOM 352 CB HIS A 26 -5.174 -17.966 -1.205 1.00 0.00 C ATOM 353 CG HIS A 26 -3.934 -18.674 -1.702 1.00 0.00 C ATOM 354 ND1 HIS A 26 -3.789 -19.162 -2.980 1.00 0.00 N ATOM 355 CD2 HIS A 26 -2.792 -18.987 -1.008 1.00 0.00 C ATOM 356 CE1 HIS A 26 -2.603 -19.783 -3.054 1.00 0.00 C ATOM 357 NE2 HIS A 26 -1.965 -19.720 -1.872 1.00 0.00 N ATOM 0 H HIS A 26 -6.137 -17.793 1.303 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.957 -16.483 -0.233 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.855 -18.715 -0.802 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.672 -17.510 -2.061 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.571 -18.719 0.014 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.215 -20.266 -3.939 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.057 -20.126 -1.647 1.00 0.00 H new ATOM 365 N LEU A 27 -5.501 -14.538 -0.621 1.00 0.00 N ATOM 366 CA LEU A 27 -6.323 -13.348 -0.842 1.00 0.00 C ATOM 367 C LEU A 27 -7.078 -13.495 -2.166 1.00 0.00 C ATOM 368 O LEU A 27 -6.521 -14.066 -3.108 1.00 0.00 O ATOM 369 CB LEU A 27 -5.377 -12.123 -0.887 1.00 0.00 C ATOM 370 CG LEU A 27 -5.963 -10.732 -0.602 1.00 0.00 C ATOM 371 CD1 LEU A 27 -6.829 -10.241 -1.744 1.00 0.00 C ATOM 372 CD2 LEU A 27 -6.678 -10.673 0.750 1.00 0.00 C ATOM 0 H LEU A 27 -4.503 -14.355 -0.721 1.00 0.00 H new ATOM 0 HA LEU A 27 -7.054 -13.221 -0.043 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.575 -12.298 -0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -4.920 -12.094 -1.876 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.124 -10.039 -0.531 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.224 -9.254 -1.503 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.232 -10.180 -2.654 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.655 -10.935 -1.898 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.076 -9.671 0.908 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.496 -11.394 0.761 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.972 -10.913 1.545 1.00 0.00 H new ATOM 384 N ASN A 28 -8.279 -12.917 -2.274 1.00 0.00 N ATOM 385 CA ASN A 28 -9.014 -12.766 -3.532 1.00 0.00 C ATOM 386 C ASN A 28 -9.429 -11.301 -3.723 1.00 0.00 C ATOM 387 O ASN A 28 -9.817 -10.646 -2.749 1.00 0.00 O ATOM 388 CB ASN A 28 -10.238 -13.689 -3.538 1.00 0.00 C ATOM 389 CG ASN A 28 -11.404 -13.141 -2.736 1.00 0.00 C ATOM 390 OD1 ASN A 28 -12.232 -12.410 -3.270 1.00 0.00 O ATOM 391 ND2 ASN A 28 -11.525 -13.494 -1.468 1.00 0.00 N ATOM 0 H ASN A 28 -8.777 -12.533 -1.471 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.369 -13.050 -4.363 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.558 -13.851 -4.567 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.954 -14.661 -3.136 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.316 -13.158 -0.918 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.828 -14.103 -1.039 1.00 0.00 H new ATOM 398 N PHE A 29 -9.367 -10.791 -4.953 1.00 0.00 N ATOM 399 CA PHE A 29 -9.652 -9.398 -5.310 1.00 0.00 C ATOM 400 C PHE A 29 -10.284 -9.314 -6.695 1.00 0.00 C ATOM 401 O PHE A 29 -10.179 -10.255 -7.483 1.00 0.00 O ATOM 402 CB PHE A 29 -8.368 -8.542 -5.276 1.00 0.00 C ATOM 403 CG PHE A 29 -7.064 -9.203 -5.742 1.00 0.00 C ATOM 404 CD1 PHE A 29 -6.955 -9.796 -7.016 1.00 0.00 C ATOM 405 CD2 PHE A 29 -5.939 -9.247 -4.888 1.00 0.00 C ATOM 406 CE1 PHE A 29 -5.765 -10.436 -7.409 1.00 0.00 C ATOM 407 CE2 PHE A 29 -4.742 -9.861 -5.292 1.00 0.00 C ATOM 408 CZ PHE A 29 -4.649 -10.458 -6.558 1.00 0.00 C ATOM 0 H PHE A 29 -9.107 -11.357 -5.760 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.354 -9.007 -4.573 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.536 -7.659 -5.892 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -8.222 -8.194 -4.253 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.793 -9.759 -7.697 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -6.001 -8.800 -3.907 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.710 -10.915 -8.375 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.891 -9.873 -4.627 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.730 -10.929 -6.874 1.00 0.00 H new ATOM 418 N SER A 30 -10.838 -8.149 -7.032 1.00 0.00 N ATOM 419 CA SER A 30 -11.251 -7.809 -8.380 1.00 0.00 C ATOM 420 C SER A 30 -10.234 -6.895 -9.097 1.00 0.00 C ATOM 421 O SER A 30 -9.231 -6.453 -8.532 1.00 0.00 O ATOM 422 CB SER A 30 -12.653 -7.216 -8.319 1.00 0.00 C ATOM 423 OG SER A 30 -13.590 -8.196 -8.737 1.00 0.00 O ATOM 0 H SER A 30 -11.013 -7.405 -6.357 1.00 0.00 H new ATOM 0 HA SER A 30 -11.279 -8.712 -8.990 1.00 0.00 H new ATOM 0 HB2 SER A 30 -12.879 -6.888 -7.304 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.718 -6.337 -8.960 1.00 0.00 H new ATOM 0 HG SER A 30 -14.495 -7.821 -8.698 1.00 0.00 H new ATOM 429 N LYS A 31 -10.451 -6.642 -10.396 1.00 0.00 N ATOM 430 CA LYS A 31 -9.555 -5.829 -11.216 1.00 0.00 C ATOM 431 C LYS A 31 -9.636 -4.372 -10.783 1.00 0.00 C ATOM 432 O LYS A 31 -10.691 -3.747 -10.897 1.00 0.00 O ATOM 433 CB LYS A 31 -9.881 -6.010 -12.711 1.00 0.00 C ATOM 434 CG LYS A 31 -8.906 -5.209 -13.593 1.00 0.00 C ATOM 435 CD LYS A 31 -8.720 -5.785 -15.006 1.00 0.00 C ATOM 436 CE LYS A 31 -7.566 -5.048 -15.702 1.00 0.00 C ATOM 437 NZ LYS A 31 -6.944 -5.843 -16.783 1.00 0.00 N ATOM 0 H LYS A 31 -11.259 -7.000 -10.906 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.527 -6.161 -11.070 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.828 -7.067 -12.972 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -10.903 -5.685 -12.905 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -9.266 -4.183 -13.675 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.936 -5.168 -13.098 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.506 -6.852 -14.952 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.639 -5.673 -15.582 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.937 -4.110 -16.115 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.807 -4.792 -14.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.008 -5.450 -17.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.840 -6.830 -16.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.547 -5.809 -17.630 1.00 0.00 H new ATOM 451 N HIS A 32 -8.487 -3.835 -10.373 1.00 0.00 N ATOM 452 CA HIS A 32 -8.253 -2.468 -9.942 1.00 0.00 C ATOM 453 C HIS A 32 -8.743 -2.226 -8.509 1.00 0.00 C ATOM 454 O HIS A 32 -8.803 -1.064 -8.092 1.00 0.00 O ATOM 455 CB HIS A 32 -8.750 -1.422 -10.956 1.00 0.00 C ATOM 456 CG HIS A 32 -8.345 -1.626 -12.398 1.00 0.00 C ATOM 457 ND1 HIS A 32 -9.080 -1.214 -13.486 1.00 0.00 N ATOM 458 CD2 HIS A 32 -7.197 -2.207 -12.869 1.00 0.00 C ATOM 459 CE1 HIS A 32 -8.405 -1.555 -14.594 1.00 0.00 C ATOM 460 NE2 HIS A 32 -7.246 -2.159 -14.269 1.00 0.00 N ATOM 0 H HIS A 32 -7.634 -4.392 -10.333 1.00 0.00 H new ATOM 0 HA HIS A 32 -7.172 -2.328 -9.914 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -9.839 -1.394 -10.909 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.392 -0.443 -10.638 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.401 -2.625 -12.271 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.743 -1.371 -15.603 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.541 -2.513 -14.916 1.00 0.00 H new ATOM 468 N ASP A 33 -9.071 -3.285 -7.761 1.00 0.00 N ATOM 469 CA ASP A 33 -9.354 -3.224 -6.326 1.00 0.00 C ATOM 470 C ASP A 33 -8.076 -2.825 -5.587 1.00 0.00 C ATOM 471 O ASP A 33 -6.964 -3.030 -6.083 1.00 0.00 O ATOM 472 CB ASP A 33 -9.833 -4.591 -5.798 1.00 0.00 C ATOM 473 CG ASP A 33 -11.300 -4.907 -6.116 1.00 0.00 C ATOM 474 OD1 ASP A 33 -11.872 -4.325 -7.070 1.00 0.00 O ATOM 475 OD2 ASP A 33 -11.852 -5.801 -5.444 1.00 0.00 O ATOM 0 H ASP A 33 -9.148 -4.227 -8.146 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.143 -2.491 -6.156 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.204 -5.373 -6.223 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.692 -4.621 -4.718 1.00 0.00 H new ATOM 480 N ILE A 34 -8.216 -2.282 -4.380 1.00 0.00 N ATOM 481 CA ILE A 34 -7.121 -1.781 -3.558 1.00 0.00 C ATOM 482 C ILE A 34 -7.017 -2.669 -2.330 1.00 0.00 C ATOM 483 O ILE A 34 -8.013 -2.839 -1.626 1.00 0.00 O ATOM 484 CB ILE A 34 -7.418 -0.319 -3.175 1.00 0.00 C ATOM 485 CG1 ILE A 34 -7.325 0.623 -4.394 1.00 0.00 C ATOM 486 CG2 ILE A 34 -6.528 0.160 -2.018 1.00 0.00 C ATOM 487 CD1 ILE A 34 -5.903 1.050 -4.713 1.00 0.00 C ATOM 0 H ILE A 34 -9.127 -2.176 -3.933 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.172 -1.804 -4.093 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.449 -0.286 -2.822 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.751 0.124 -5.264 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.930 1.510 -4.207 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.769 1.196 -1.778 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.702 -0.465 -1.142 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.481 0.090 -2.311 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.907 1.711 -5.580 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.481 1.577 -3.857 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.299 0.169 -4.931 1.00 0.00 H new ATOM 499 N ILE A 35 -5.824 -3.194 -2.044 1.00 0.00 N ATOM 500 CA ILE A 35 -5.614 -4.148 -0.965 1.00 0.00 C ATOM 501 C ILE A 35 -4.584 -3.545 -0.010 1.00 0.00 C ATOM 502 O ILE A 35 -3.594 -2.944 -0.436 1.00 0.00 O ATOM 503 CB ILE A 35 -5.207 -5.515 -1.569 1.00 0.00 C ATOM 504 CG1 ILE A 35 -6.199 -5.979 -2.663 1.00 0.00 C ATOM 505 CG2 ILE A 35 -4.979 -6.616 -0.514 1.00 0.00 C ATOM 506 CD1 ILE A 35 -5.661 -5.805 -4.080 1.00 0.00 C ATOM 0 H ILE A 35 -4.975 -2.965 -2.560 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.518 -4.339 -0.387 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.238 -5.347 -2.040 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.442 -7.029 -2.501 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.128 -5.417 -2.563 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.697 -7.544 -1.012 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.182 -6.311 0.164 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.897 -6.773 0.053 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.406 -6.150 -4.797 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.444 -4.752 -4.260 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.748 -6.389 -4.197 1.00 0.00 H new ATOM 518 N THR A 36 -4.848 -3.702 1.288 1.00 0.00 N ATOM 519 CA THR A 36 -3.965 -3.355 2.388 1.00 0.00 C ATOM 520 C THR A 36 -2.837 -4.374 2.338 1.00 0.00 C ATOM 521 O THR A 36 -3.091 -5.561 2.491 1.00 0.00 O ATOM 522 CB THR A 36 -4.768 -3.460 3.703 1.00 0.00 C ATOM 523 OG1 THR A 36 -5.876 -2.579 3.599 1.00 0.00 O ATOM 524 CG2 THR A 36 -3.966 -3.080 4.940 1.00 0.00 C ATOM 0 H THR A 36 -5.732 -4.096 1.611 1.00 0.00 H new ATOM 0 HA THR A 36 -3.565 -2.343 2.324 1.00 0.00 H new ATOM 0 HB THR A 36 -5.063 -4.502 3.828 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.408 -2.624 4.421 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.594 -3.178 5.825 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.104 -3.741 5.032 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.624 -2.049 4.850 1.00 0.00 H new ATOM 532 N VAL A 37 -1.614 -3.946 2.050 1.00 0.00 N ATOM 533 CA VAL A 37 -0.458 -4.827 2.073 1.00 0.00 C ATOM 534 C VAL A 37 0.005 -4.915 3.518 1.00 0.00 C ATOM 535 O VAL A 37 -0.069 -3.928 4.256 1.00 0.00 O ATOM 536 CB VAL A 37 0.648 -4.273 1.165 1.00 0.00 C ATOM 537 CG1 VAL A 37 1.857 -5.227 1.139 1.00 0.00 C ATOM 538 CG2 VAL A 37 0.122 -4.165 -0.280 1.00 0.00 C ATOM 0 H VAL A 37 -1.398 -2.982 1.795 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.709 -5.819 1.698 1.00 0.00 H new ATOM 0 HB VAL A 37 0.945 -3.299 1.553 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.630 -4.817 0.490 1.00 0.00 H new ATOM 0 HG12 VAL A 37 2.253 -5.340 2.148 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.544 -6.200 0.761 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.908 -3.771 -0.925 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.177 -5.152 -0.633 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.737 -3.495 -0.305 1.00 0.00 H new ATOM 548 N LEU A 38 0.499 -6.086 3.920 1.00 0.00 N ATOM 549 CA LEU A 38 0.820 -6.372 5.308 1.00 0.00 C ATOM 550 C LEU A 38 2.211 -6.974 5.454 1.00 0.00 C ATOM 551 O LEU A 38 2.993 -6.512 6.281 1.00 0.00 O ATOM 552 CB LEU A 38 -0.233 -7.318 5.915 1.00 0.00 C ATOM 553 CG LEU A 38 -1.680 -6.792 5.883 1.00 0.00 C ATOM 554 CD1 LEU A 38 -2.661 -7.904 6.271 1.00 0.00 C ATOM 555 CD2 LEU A 38 -1.868 -5.584 6.792 1.00 0.00 C ATOM 0 H LEU A 38 0.687 -6.862 3.285 1.00 0.00 H new ATOM 0 HA LEU A 38 0.810 -5.426 5.849 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.196 -8.268 5.381 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.040 -7.523 6.950 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.887 -6.471 4.862 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.679 -7.517 6.244 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.569 -8.732 5.568 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.433 -8.255 7.277 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.903 -5.246 6.739 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.629 -5.861 7.819 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.207 -4.780 6.470 1.00 0.00 H new ATOM 567 N GLU A 39 2.547 -7.982 4.656 1.00 0.00 N ATOM 568 CA GLU A 39 3.765 -8.771 4.816 1.00 0.00 C ATOM 569 C GLU A 39 4.281 -9.112 3.422 1.00 0.00 C ATOM 570 O GLU A 39 3.477 -9.188 2.497 1.00 0.00 O ATOM 571 CB GLU A 39 3.407 -10.042 5.612 1.00 0.00 C ATOM 572 CG GLU A 39 4.528 -10.585 6.497 1.00 0.00 C ATOM 573 CD GLU A 39 4.118 -10.573 7.972 1.00 0.00 C ATOM 574 OE1 GLU A 39 3.497 -11.570 8.409 1.00 0.00 O ATOM 575 OE2 GLU A 39 4.392 -9.575 8.669 1.00 0.00 O ATOM 0 H GLU A 39 1.972 -8.279 3.867 1.00 0.00 H new ATOM 0 HA GLU A 39 4.541 -8.230 5.357 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.541 -9.829 6.238 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.109 -10.821 4.910 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.776 -11.602 6.193 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.427 -9.984 6.361 1.00 0.00 H new ATOM 582 N GLN A 40 5.583 -9.332 3.236 1.00 0.00 N ATOM 583 CA GLN A 40 6.176 -9.564 1.921 1.00 0.00 C ATOM 584 C GLN A 40 7.209 -10.690 2.032 1.00 0.00 C ATOM 585 O GLN A 40 8.241 -10.511 2.675 1.00 0.00 O ATOM 586 CB GLN A 40 6.781 -8.256 1.362 1.00 0.00 C ATOM 587 CG GLN A 40 5.779 -7.084 1.249 1.00 0.00 C ATOM 588 CD GLN A 40 6.410 -5.832 0.638 1.00 0.00 C ATOM 589 OE1 GLN A 40 7.291 -5.223 1.235 1.00 0.00 O ATOM 590 NE2 GLN A 40 5.974 -5.401 -0.536 1.00 0.00 N ATOM 0 H GLN A 40 6.259 -9.354 3.999 1.00 0.00 H new ATOM 0 HA GLN A 40 5.410 -9.878 1.212 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.608 -7.950 2.003 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.199 -8.456 0.376 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.930 -7.393 0.640 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.391 -6.845 2.239 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.241 -5.913 -1.027 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.371 -4.557 -0.949 1.00 0.00 H new ATOM 599 N GLN A 41 6.925 -11.859 1.450 1.00 0.00 N ATOM 600 CA GLN A 41 7.850 -12.982 1.283 1.00 0.00 C ATOM 601 C GLN A 41 8.698 -12.762 0.011 1.00 0.00 C ATOM 602 O GLN A 41 8.774 -11.655 -0.534 1.00 0.00 O ATOM 603 CB GLN A 41 7.046 -14.305 1.202 1.00 0.00 C ATOM 604 CG GLN A 41 6.253 -14.662 2.470 1.00 0.00 C ATOM 605 CD GLN A 41 6.569 -16.005 3.125 1.00 0.00 C ATOM 606 OE1 GLN A 41 7.097 -16.920 2.500 1.00 0.00 O ATOM 607 NE2 GLN A 41 6.171 -16.183 4.373 1.00 0.00 N ATOM 0 H GLN A 41 6.001 -12.056 1.065 1.00 0.00 H new ATOM 0 HA GLN A 41 8.524 -13.045 2.137 1.00 0.00 H new ATOM 0 HB2 GLN A 41 6.352 -14.240 0.364 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.736 -15.119 0.982 1.00 0.00 H new ATOM 0 HG2 GLN A 41 6.420 -13.877 3.207 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.192 -14.646 2.222 1.00 0.00 H new ATOM 0 HE21 GLN A 41 5.733 -15.416 4.883 1.00 0.00 H new ATOM 0 HE22 GLN A 41 6.302 -17.088 4.826 1.00 0.00 H new ATOM 616 N GLU A 42 9.307 -13.842 -0.483 1.00 0.00 N ATOM 617 CA GLU A 42 10.010 -14.030 -1.750 1.00 0.00 C ATOM 618 C GLU A 42 9.356 -13.304 -2.936 1.00 0.00 C ATOM 619 O GLU A 42 10.051 -12.783 -3.803 1.00 0.00 O ATOM 620 CB GLU A 42 10.097 -15.553 -2.013 1.00 0.00 C ATOM 621 CG GLU A 42 8.756 -16.163 -2.477 1.00 0.00 C ATOM 622 CD GLU A 42 8.658 -17.675 -2.283 1.00 0.00 C ATOM 623 OE1 GLU A 42 9.042 -18.432 -3.207 1.00 0.00 O ATOM 624 OE2 GLU A 42 8.094 -18.117 -1.254 1.00 0.00 O ATOM 0 H GLU A 42 9.319 -14.705 0.061 1.00 0.00 H new ATOM 0 HA GLU A 42 11.001 -13.584 -1.663 1.00 0.00 H new ATOM 0 HB2 GLU A 42 10.857 -15.742 -2.771 1.00 0.00 H new ATOM 0 HB3 GLU A 42 10.422 -16.055 -1.102 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.943 -15.684 -1.931 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.610 -15.933 -3.532 1.00 0.00 H new ATOM 631 N ASN A 43 8.020 -13.281 -2.987 1.00 0.00 N ATOM 632 CA ASN A 43 7.221 -12.724 -4.078 1.00 0.00 C ATOM 633 C ASN A 43 5.747 -12.648 -3.717 1.00 0.00 C ATOM 634 O ASN A 43 5.011 -11.858 -4.302 1.00 0.00 O ATOM 635 CB ASN A 43 7.317 -13.609 -5.340 1.00 0.00 C ATOM 636 CG ASN A 43 8.157 -12.990 -6.447 1.00 0.00 C ATOM 637 OD1 ASN A 43 8.394 -11.787 -6.504 1.00 0.00 O ATOM 638 ND2 ASN A 43 8.614 -13.814 -7.370 1.00 0.00 N ATOM 0 H ASN A 43 7.445 -13.666 -2.238 1.00 0.00 H new ATOM 0 HA ASN A 43 7.620 -11.726 -4.262 1.00 0.00 H new ATOM 0 HB2 ASN A 43 7.743 -14.574 -5.067 1.00 0.00 H new ATOM 0 HB3 ASN A 43 6.313 -13.800 -5.719 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.172 -13.454 -8.144 1.00 0.00 H new ATOM 0 HD22 ASN A 43 8.409 -14.811 -7.310 1.00 0.00 H new ATOM 645 N TRP A 44 5.293 -13.512 -2.813 1.00 0.00 N ATOM 646 CA TRP A 44 3.947 -13.481 -2.286 1.00 0.00 C ATOM 647 C TRP A 44 3.913 -12.397 -1.228 1.00 0.00 C ATOM 648 O TRP A 44 4.850 -12.335 -0.433 1.00 0.00 O ATOM 649 CB TRP A 44 3.634 -14.853 -1.692 1.00 0.00 C ATOM 650 CG TRP A 44 3.435 -15.914 -2.732 1.00 0.00 C ATOM 651 CD1 TRP A 44 4.409 -16.546 -3.426 1.00 0.00 C ATOM 652 CD2 TRP A 44 2.183 -16.452 -3.242 1.00 0.00 C ATOM 653 NE1 TRP A 44 3.844 -17.445 -4.306 1.00 0.00 N ATOM 654 CE2 TRP A 44 2.466 -17.416 -4.250 1.00 0.00 C ATOM 655 CE3 TRP A 44 0.829 -16.228 -2.931 1.00 0.00 C ATOM 656 CZ2 TRP A 44 1.447 -18.088 -4.942 1.00 0.00 C ATOM 657 CZ3 TRP A 44 -0.204 -16.910 -3.596 1.00 0.00 C ATOM 658 CH2 TRP A 44 0.104 -17.808 -4.632 1.00 0.00 C ATOM 0 H TRP A 44 5.865 -14.262 -2.425 1.00 0.00 H new ATOM 0 HA TRP A 44 3.202 -13.265 -3.051 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.448 -15.150 -1.030 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.735 -14.780 -1.079 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.469 -16.373 -3.309 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.379 -18.056 -4.923 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.577 -15.513 -2.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 1.691 -18.813 -5.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.233 -16.744 -3.311 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.690 -18.283 -5.190 1.00 0.00 H new ATOM 669 N TRP A 45 2.870 -11.564 -1.190 1.00 0.00 N ATOM 670 CA TRP A 45 2.634 -10.607 -0.112 1.00 0.00 C ATOM 671 C TRP A 45 1.343 -11.015 0.565 1.00 0.00 C ATOM 672 O TRP A 45 0.433 -11.521 -0.093 1.00 0.00 O ATOM 673 CB TRP A 45 2.570 -9.143 -0.580 1.00 0.00 C ATOM 674 CG TRP A 45 3.734 -8.654 -1.396 1.00 0.00 C ATOM 675 CD1 TRP A 45 4.924 -9.281 -1.521 1.00 0.00 C ATOM 676 CD2 TRP A 45 3.857 -7.436 -2.189 1.00 0.00 C ATOM 677 NE1 TRP A 45 5.753 -8.569 -2.356 1.00 0.00 N ATOM 678 CE2 TRP A 45 5.147 -7.420 -2.803 1.00 0.00 C ATOM 679 CE3 TRP A 45 3.004 -6.348 -2.461 1.00 0.00 C ATOM 680 CZ2 TRP A 45 5.556 -6.402 -3.677 1.00 0.00 C ATOM 681 CZ3 TRP A 45 3.412 -5.303 -3.310 1.00 0.00 C ATOM 682 CH2 TRP A 45 4.681 -5.334 -3.915 1.00 0.00 C ATOM 0 H TRP A 45 2.157 -11.537 -1.919 1.00 0.00 H new ATOM 0 HA TRP A 45 3.480 -10.638 0.575 1.00 0.00 H new ATOM 0 HB2 TRP A 45 1.661 -9.011 -1.167 1.00 0.00 H new ATOM 0 HB3 TRP A 45 2.477 -8.506 0.300 1.00 0.00 H new ATOM 0 HD1 TRP A 45 5.187 -10.209 -1.035 1.00 0.00 H new ATOM 0 HE1 TRP A 45 6.698 -8.857 -2.611 1.00 0.00 H new ATOM 0 HE3 TRP A 45 2.023 -6.316 -2.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.523 -6.441 -4.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.747 -4.473 -3.498 1.00 0.00 H new ATOM 0 HH2 TRP A 45 4.983 -4.529 -4.568 1.00 0.00 H new ATOM 693 N PHE A 46 1.293 -10.829 1.873 1.00 0.00 N ATOM 694 CA PHE A 46 0.093 -10.965 2.658 1.00 0.00 C ATOM 695 C PHE A 46 -0.583 -9.613 2.572 1.00 0.00 C ATOM 696 O PHE A 46 0.088 -8.574 2.607 1.00 0.00 O ATOM 697 CB PHE A 46 0.477 -11.299 4.101 1.00 0.00 C ATOM 698 CG PHE A 46 -0.635 -11.731 5.032 1.00 0.00 C ATOM 699 CD1 PHE A 46 -1.404 -12.867 4.722 1.00 0.00 C ATOM 700 CD2 PHE A 46 -0.830 -11.072 6.262 1.00 0.00 C ATOM 701 CE1 PHE A 46 -2.372 -13.330 5.628 1.00 0.00 C ATOM 702 CE2 PHE A 46 -1.786 -11.547 7.175 1.00 0.00 C ATOM 703 CZ PHE A 46 -2.553 -12.683 6.861 1.00 0.00 C ATOM 0 H PHE A 46 2.111 -10.573 2.426 1.00 0.00 H new ATOM 0 HA PHE A 46 -0.565 -11.759 2.306 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.224 -12.092 4.076 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.958 -10.422 4.534 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -1.250 -13.384 3.786 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -0.242 -10.199 6.504 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.979 -14.187 5.376 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.932 -11.040 8.117 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.280 -13.057 7.567 1.00 0.00 H new ATOM 713 N GLY A 47 -1.900 -9.607 2.484 1.00 0.00 N ATOM 714 CA GLY A 47 -2.669 -8.388 2.497 1.00 0.00 C ATOM 715 C GLY A 47 -4.101 -8.688 2.867 1.00 0.00 C ATOM 716 O GLY A 47 -4.436 -9.845 3.107 1.00 0.00 O ATOM 0 H GLY A 47 -2.464 -10.453 2.401 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.240 -7.685 3.210 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.629 -7.912 1.517 1.00 0.00 H new ATOM 720 N GLU A 48 -4.928 -7.652 2.934 1.00 0.00 N ATOM 721 CA GLU A 48 -6.305 -7.708 3.382 1.00 0.00 C ATOM 722 C GLU A 48 -7.146 -6.755 2.542 1.00 0.00 C ATOM 723 O GLU A 48 -6.797 -5.589 2.368 1.00 0.00 O ATOM 724 CB GLU A 48 -6.354 -7.387 4.883 1.00 0.00 C ATOM 725 CG GLU A 48 -7.788 -7.352 5.432 1.00 0.00 C ATOM 726 CD GLU A 48 -7.892 -7.664 6.934 1.00 0.00 C ATOM 727 OE1 GLU A 48 -6.920 -7.452 7.694 1.00 0.00 O ATOM 728 OE2 GLU A 48 -8.909 -8.269 7.349 1.00 0.00 O ATOM 0 H GLU A 48 -4.640 -6.711 2.665 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.723 -8.706 3.248 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.778 -8.133 5.430 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.877 -6.423 5.061 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.213 -6.366 5.246 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.395 -8.070 4.880 1.00 0.00 H new ATOM 735 N VAL A 49 -8.244 -7.255 1.987 1.00 0.00 N ATOM 736 CA VAL A 49 -9.278 -6.480 1.317 1.00 0.00 C ATOM 737 C VAL A 49 -10.589 -7.231 1.556 1.00 0.00 C ATOM 738 O VAL A 49 -10.560 -8.462 1.682 1.00 0.00 O ATOM 739 CB VAL A 49 -8.873 -6.298 -0.162 1.00 0.00 C ATOM 740 CG1 VAL A 49 -8.719 -7.613 -0.927 1.00 0.00 C ATOM 741 CG2 VAL A 49 -9.766 -5.342 -0.943 1.00 0.00 C ATOM 0 H VAL A 49 -8.445 -8.255 1.993 1.00 0.00 H new ATOM 0 HA VAL A 49 -9.407 -5.467 1.699 1.00 0.00 H new ATOM 0 HB VAL A 49 -7.888 -5.836 -0.089 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.433 -7.403 -1.958 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -7.948 -8.221 -0.454 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -9.665 -8.154 -0.916 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -9.412 -5.272 -1.971 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.791 -5.714 -0.937 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.735 -4.355 -0.480 1.00 0.00 H new ATOM 751 N HIS A 50 -11.706 -6.505 1.657 1.00 0.00 N ATOM 752 CA HIS A 50 -13.024 -7.029 2.030 1.00 0.00 C ATOM 753 C HIS A 50 -12.954 -7.945 3.267 1.00 0.00 C ATOM 754 O HIS A 50 -13.601 -8.986 3.328 1.00 0.00 O ATOM 755 CB HIS A 50 -13.705 -7.645 0.794 1.00 0.00 C ATOM 756 CG HIS A 50 -13.880 -6.634 -0.315 1.00 0.00 C ATOM 757 ND1 HIS A 50 -13.165 -6.555 -1.480 1.00 0.00 N flip ATOM 758 CD2 HIS A 50 -14.767 -5.582 -0.297 1.00 0.00 C flip ATOM 759 CE1 HIS A 50 -13.607 -5.423 -2.169 1.00 0.00 C flip ATOM 760 NE2 HIS A 50 -14.599 -4.894 -1.438 1.00 0.00 N flip ATOM 0 H HIS A 50 -11.718 -5.501 1.475 1.00 0.00 H new ATOM 0 HA HIS A 50 -13.668 -6.212 2.356 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -13.109 -8.483 0.431 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -14.678 -8.045 1.077 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -15.469 -5.352 0.490 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -13.225 -5.047 -3.107 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -15.150 -4.081 -1.711 1.00 0.00 H new ATOM 768 N GLY A 51 -12.121 -7.575 4.249 1.00 0.00 N ATOM 769 CA GLY A 51 -11.943 -8.287 5.511 1.00 0.00 C ATOM 770 C GLY A 51 -11.339 -9.689 5.370 1.00 0.00 C ATOM 771 O GLY A 51 -11.366 -10.462 6.333 1.00 0.00 O ATOM 0 H GLY A 51 -11.535 -6.743 4.179 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.302 -7.693 6.162 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -12.910 -8.370 6.006 1.00 0.00 H new ATOM 775 N GLY A 52 -10.831 -10.048 4.189 1.00 0.00 N ATOM 776 CA GLY A 52 -10.369 -11.385 3.855 1.00 0.00 C ATOM 777 C GLY A 52 -9.181 -11.829 4.699 1.00 0.00 C ATOM 778 O GLY A 52 -9.270 -12.768 5.497 1.00 0.00 O ATOM 0 H GLY A 52 -10.729 -9.389 3.417 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.188 -12.091 3.990 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.092 -11.416 2.801 1.00 0.00 H new ATOM 782 N ARG A 53 -8.071 -11.122 4.494 1.00 0.00 N ATOM 783 CA ARG A 53 -6.682 -11.566 4.601 1.00 0.00 C ATOM 784 C ARG A 53 -6.339 -12.726 3.671 1.00 0.00 C ATOM 785 O ARG A 53 -7.193 -13.524 3.292 1.00 0.00 O ATOM 786 CB ARG A 53 -6.218 -11.834 6.043 1.00 0.00 C ATOM 787 CG ARG A 53 -5.900 -10.536 6.756 1.00 0.00 C ATOM 788 CD ARG A 53 -5.420 -10.726 8.189 1.00 0.00 C ATOM 789 NE ARG A 53 -5.246 -9.403 8.789 1.00 0.00 N ATOM 790 CZ ARG A 53 -4.374 -9.035 9.721 1.00 0.00 C ATOM 791 NH1 ARG A 53 -3.592 -9.922 10.332 1.00 0.00 N ATOM 792 NH2 ARG A 53 -4.301 -7.751 10.031 1.00 0.00 N ATOM 0 H ARG A 53 -8.125 -10.139 4.226 1.00 0.00 H new ATOM 0 HA ARG A 53 -6.106 -10.708 4.255 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -6.996 -12.371 6.586 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -5.336 -12.474 6.033 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -5.135 -10.001 6.194 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.790 -9.907 6.761 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -6.143 -11.310 8.758 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -4.480 -11.278 8.206 1.00 0.00 H new ATOM 0 HE ARG A 53 -5.872 -8.673 8.450 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -3.654 -10.910 10.088 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.931 -9.613 11.044 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -4.904 -7.077 9.559 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -3.642 -7.435 10.742 1.00 0.00 H new ATOM 806 N GLY A 54 -5.061 -12.813 3.314 1.00 0.00 N ATOM 807 CA GLY A 54 -4.477 -13.943 2.622 1.00 0.00 C ATOM 808 C GLY A 54 -3.226 -13.518 1.867 1.00 0.00 C ATOM 809 O GLY A 54 -2.920 -12.329 1.757 1.00 0.00 O ATOM 0 H GLY A 54 -4.387 -12.072 3.507 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.228 -14.726 3.338 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.202 -14.366 1.927 1.00 0.00 H new ATOM 813 N TRP A 55 -2.491 -14.495 1.341 1.00 0.00 N ATOM 814 CA TRP A 55 -1.305 -14.295 0.521 1.00 0.00 C ATOM 815 C TRP A 55 -1.678 -14.142 -0.952 1.00 0.00 C ATOM 816 O TRP A 55 -2.703 -14.677 -1.389 1.00 0.00 O ATOM 817 CB TRP A 55 -0.363 -15.485 0.739 1.00 0.00 C ATOM 818 CG TRP A 55 0.334 -15.448 2.057 1.00 0.00 C ATOM 819 CD1 TRP A 55 -0.030 -16.092 3.187 1.00 0.00 C ATOM 820 CD2 TRP A 55 1.504 -14.662 2.408 1.00 0.00 C ATOM 821 NE1 TRP A 55 0.823 -15.733 4.218 1.00 0.00 N ATOM 822 CE2 TRP A 55 1.795 -14.855 3.791 1.00 0.00 C ATOM 823 CE3 TRP A 55 2.342 -13.788 1.696 1.00 0.00 C ATOM 824 CZ2 TRP A 55 2.857 -14.196 4.435 1.00 0.00 C ATOM 825 CZ3 TRP A 55 3.344 -13.077 2.342 1.00 0.00 C ATOM 826 CH2 TRP A 55 3.625 -13.272 3.706 1.00 0.00 C ATOM 0 H TRP A 55 -2.715 -15.480 1.480 1.00 0.00 H new ATOM 0 HA TRP A 55 -0.801 -13.374 0.814 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -0.934 -16.411 0.663 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.381 -15.502 -0.058 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -0.858 -16.780 3.273 1.00 0.00 H new ATOM 0 HE1 TRP A 55 0.741 -16.076 5.175 1.00 0.00 H new ATOM 0 HE3 TRP A 55 2.205 -13.668 0.632 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.079 -14.397 5.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 3.922 -12.356 1.783 1.00 0.00 H new ATOM 0 HH2 TRP A 55 4.419 -12.720 4.186 1.00 0.00 H new ATOM 837 N PHE A 56 -0.835 -13.465 -1.740 1.00 0.00 N ATOM 838 CA PHE A 56 -1.024 -13.376 -3.201 1.00 0.00 C ATOM 839 C PHE A 56 0.304 -13.034 -3.892 1.00 0.00 C ATOM 840 O PHE A 56 1.086 -12.300 -3.285 1.00 0.00 O ATOM 841 CB PHE A 56 -2.109 -12.333 -3.532 1.00 0.00 C ATOM 842 CG PHE A 56 -1.879 -10.947 -2.965 1.00 0.00 C ATOM 843 CD1 PHE A 56 -2.236 -10.667 -1.635 1.00 0.00 C ATOM 844 CD2 PHE A 56 -1.310 -9.935 -3.758 1.00 0.00 C ATOM 845 CE1 PHE A 56 -2.018 -9.393 -1.097 1.00 0.00 C ATOM 846 CE2 PHE A 56 -1.080 -8.662 -3.205 1.00 0.00 C ATOM 847 CZ PHE A 56 -1.429 -8.386 -1.874 1.00 0.00 C ATOM 0 H PHE A 56 -0.013 -12.969 -1.395 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.357 -14.344 -3.576 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.193 -12.253 -4.616 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -3.067 -12.702 -3.165 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -2.681 -11.439 -1.025 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -1.051 -10.134 -4.787 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.305 -9.185 -0.077 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.630 -7.889 -3.811 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.246 -7.408 -1.453 1.00 0.00 H new ATOM 857 N PRO A 57 0.611 -13.524 -5.113 1.00 0.00 N ATOM 858 CA PRO A 57 1.834 -13.154 -5.824 1.00 0.00 C ATOM 859 C PRO A 57 1.790 -11.681 -6.227 1.00 0.00 C ATOM 860 O PRO A 57 0.830 -11.234 -6.855 1.00 0.00 O ATOM 861 CB PRO A 57 1.926 -14.046 -7.069 1.00 0.00 C ATOM 862 CG PRO A 57 0.814 -15.076 -6.907 1.00 0.00 C ATOM 863 CD PRO A 57 -0.172 -14.430 -5.939 1.00 0.00 C ATOM 0 HA PRO A 57 2.706 -13.295 -5.186 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.793 -13.464 -7.981 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.902 -14.527 -7.137 1.00 0.00 H new ATOM 0 HG2 PRO A 57 0.341 -15.302 -7.863 1.00 0.00 H new ATOM 0 HG3 PRO A 57 1.199 -16.016 -6.512 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -0.951 -13.891 -6.478 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -0.669 -15.183 -5.328 1.00 0.00 H new ATOM 871 N LYS A 58 2.840 -10.920 -5.927 1.00 0.00 N ATOM 872 CA LYS A 58 2.831 -9.471 -6.126 1.00 0.00 C ATOM 873 C LYS A 58 2.811 -9.054 -7.577 1.00 0.00 C ATOM 874 O LYS A 58 2.573 -7.884 -7.883 1.00 0.00 O ATOM 875 CB LYS A 58 4.051 -8.873 -5.425 1.00 0.00 C ATOM 876 CG LYS A 58 5.266 -8.844 -6.357 1.00 0.00 C ATOM 877 CD LYS A 58 6.614 -8.988 -5.679 1.00 0.00 C ATOM 878 CE LYS A 58 7.655 -8.817 -6.765 1.00 0.00 C ATOM 879 NZ LYS A 58 9.007 -8.511 -6.261 1.00 0.00 N ATOM 0 H LYS A 58 3.712 -11.284 -5.543 1.00 0.00 H new ATOM 0 HA LYS A 58 1.904 -9.092 -5.696 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.822 -7.861 -5.090 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.286 -9.458 -4.535 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.160 -9.645 -7.089 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.256 -7.904 -6.909 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.739 -8.237 -4.899 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.707 -9.963 -5.201 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.698 -9.730 -7.359 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.339 -8.017 -7.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.661 -8.409 -7.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.983 -7.624 -5.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 9.331 -9.284 -5.646 1.00 0.00 H new ATOM 893 N SER A 59 3.168 -9.961 -8.473 1.00 0.00 N ATOM 894 CA SER A 59 3.298 -9.646 -9.871 1.00 0.00 C ATOM 895 C SER A 59 1.915 -9.270 -10.424 1.00 0.00 C ATOM 896 O SER A 59 1.820 -8.485 -11.372 1.00 0.00 O ATOM 897 CB SER A 59 3.989 -10.838 -10.532 1.00 0.00 C ATOM 898 OG SER A 59 3.422 -12.062 -10.075 1.00 0.00 O ATOM 0 H SER A 59 3.374 -10.933 -8.243 1.00 0.00 H new ATOM 0 HA SER A 59 3.920 -8.775 -10.078 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.891 -10.767 -11.615 1.00 0.00 H new ATOM 0 HB3 SER A 59 5.055 -10.818 -10.307 1.00 0.00 H new ATOM 0 HG SER A 59 3.875 -12.815 -10.509 1.00 0.00 H new ATOM 904 N TYR A 60 0.853 -9.739 -9.757 1.00 0.00 N ATOM 905 CA TYR A 60 -0.542 -9.436 -10.018 1.00 0.00 C ATOM 906 C TYR A 60 -0.902 -7.978 -9.716 1.00 0.00 C ATOM 907 O TYR A 60 -1.945 -7.521 -10.176 1.00 0.00 O ATOM 908 CB TYR A 60 -1.418 -10.351 -9.140 1.00 0.00 C ATOM 909 CG TYR A 60 -1.507 -11.792 -9.604 1.00 0.00 C ATOM 910 CD1 TYR A 60 -0.354 -12.590 -9.723 1.00 0.00 C ATOM 911 CD2 TYR A 60 -2.752 -12.318 -9.988 1.00 0.00 C ATOM 912 CE1 TYR A 60 -0.425 -13.877 -10.270 1.00 0.00 C ATOM 913 CE2 TYR A 60 -2.841 -13.599 -10.553 1.00 0.00 C ATOM 914 CZ TYR A 60 -1.673 -14.387 -10.702 1.00 0.00 C ATOM 915 OH TYR A 60 -1.739 -15.613 -11.289 1.00 0.00 O ATOM 0 H TYR A 60 0.963 -10.381 -8.972 1.00 0.00 H new ATOM 0 HA TYR A 60 -0.719 -9.604 -11.080 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.026 -10.336 -8.123 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.425 -9.935 -9.100 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.598 -12.205 -9.388 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -3.648 -11.731 -9.847 1.00 0.00 H new ATOM 0 HE1 TYR A 60 0.468 -14.478 -10.362 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -3.798 -13.984 -10.874 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.669 -15.813 -11.525 1.00 0.00 H new ATOM 925 N VAL A 61 -0.113 -7.246 -8.932 1.00 0.00 N ATOM 926 CA VAL A 61 -0.536 -5.975 -8.350 1.00 0.00 C ATOM 927 C VAL A 61 0.480 -4.885 -8.712 1.00 0.00 C ATOM 928 O VAL A 61 1.514 -5.167 -9.340 1.00 0.00 O ATOM 929 CB VAL A 61 -0.784 -6.151 -6.826 1.00 0.00 C ATOM 930 CG1 VAL A 61 -1.601 -7.417 -6.509 1.00 0.00 C ATOM 931 CG2 VAL A 61 0.503 -6.162 -5.971 1.00 0.00 C ATOM 0 H VAL A 61 0.838 -7.518 -8.683 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.489 -5.647 -8.766 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.356 -5.264 -6.552 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.748 -7.495 -5.432 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.570 -7.358 -7.004 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.064 -8.296 -6.867 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.241 -6.289 -4.921 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.143 -6.986 -6.287 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.034 -5.219 -6.101 1.00 0.00 H new ATOM 941 N LYS A 62 0.247 -3.643 -8.282 1.00 0.00 N ATOM 942 CA LYS A 62 1.292 -2.626 -8.204 1.00 0.00 C ATOM 943 C LYS A 62 1.162 -1.862 -6.898 1.00 0.00 C ATOM 944 O LYS A 62 0.051 -1.588 -6.447 1.00 0.00 O ATOM 945 CB LYS A 62 1.269 -1.705 -9.432 1.00 0.00 C ATOM 946 CG LYS A 62 0.084 -0.719 -9.492 1.00 0.00 C ATOM 947 CD LYS A 62 0.101 0.011 -10.844 1.00 0.00 C ATOM 948 CE LYS A 62 0.127 1.538 -10.733 1.00 0.00 C ATOM 949 NZ LYS A 62 -1.221 2.142 -10.684 1.00 0.00 N ATOM 0 H LYS A 62 -0.671 -3.317 -7.979 1.00 0.00 H new ATOM 0 HA LYS A 62 2.268 -3.112 -8.212 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.197 -1.134 -9.455 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.252 -2.323 -10.330 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -0.857 -1.255 -9.366 1.00 0.00 H new ATOM 0 HG3 LYS A 62 0.153 0.000 -8.676 1.00 0.00 H new ATOM 0 HD2 LYS A 62 0.974 -0.316 -11.410 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -0.779 -0.286 -11.415 1.00 0.00 H new ATOM 0 HE2 LYS A 62 0.678 1.821 -9.836 1.00 0.00 H new ATOM 0 HE3 LYS A 62 0.671 1.948 -11.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -1.136 3.176 -10.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -1.742 1.899 -11.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -1.735 1.776 -9.857 1.00 0.00 H new ATOM 963 N ILE A 63 2.298 -1.516 -6.300 1.00 0.00 N ATOM 964 CA ILE A 63 2.370 -0.578 -5.186 1.00 0.00 C ATOM 965 C ILE A 63 1.896 0.781 -5.679 1.00 0.00 C ATOM 966 O ILE A 63 2.042 1.094 -6.866 1.00 0.00 O ATOM 967 CB ILE A 63 3.817 -0.558 -4.651 1.00 0.00 C ATOM 968 CG1 ILE A 63 4.004 -1.803 -3.769 1.00 0.00 C ATOM 969 CG2 ILE A 63 4.260 0.761 -3.991 1.00 0.00 C ATOM 970 CD1 ILE A 63 5.211 -1.780 -2.829 1.00 0.00 C ATOM 0 H ILE A 63 3.207 -1.885 -6.580 1.00 0.00 H new ATOM 0 HA ILE A 63 1.725 -0.872 -4.358 1.00 0.00 H new ATOM 0 HB ILE A 63 4.501 -0.601 -5.499 1.00 0.00 H new ATOM 0 HG12 ILE A 63 3.104 -1.939 -3.170 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.090 -2.675 -4.418 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.291 0.669 -3.650 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.189 1.572 -4.715 1.00 0.00 H new ATOM 0 HG23 ILE A 63 3.614 0.977 -3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.244 -2.707 -2.256 1.00 0.00 H new ATOM 0 HD12 ILE A 63 6.126 -1.682 -3.414 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.124 -0.935 -2.146 1.00 0.00 H new ATOM 982 N ILE A 64 1.372 1.592 -4.765 1.00 0.00 N ATOM 983 CA ILE A 64 0.775 2.874 -5.076 1.00 0.00 C ATOM 984 C ILE A 64 1.383 3.942 -4.159 1.00 0.00 C ATOM 985 O ILE A 64 1.546 3.687 -2.962 1.00 0.00 O ATOM 986 CB ILE A 64 -0.750 2.846 -4.896 1.00 0.00 C ATOM 987 CG1 ILE A 64 -1.389 1.454 -4.964 1.00 0.00 C ATOM 988 CG2 ILE A 64 -1.410 3.736 -5.955 1.00 0.00 C ATOM 989 CD1 ILE A 64 -2.825 1.542 -4.492 1.00 0.00 C ATOM 0 H ILE A 64 1.353 1.367 -3.770 1.00 0.00 H new ATOM 0 HA ILE A 64 0.982 3.107 -6.121 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.923 3.213 -3.884 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -1.352 1.073 -5.985 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -0.831 0.754 -4.342 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.492 3.715 -5.825 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -1.052 4.759 -5.845 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -1.156 3.368 -6.949 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -3.284 0.555 -4.538 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -2.849 1.905 -3.465 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -3.377 2.229 -5.133 1.00 0.00 H new ATOM 1001 N PRO A 65 1.696 5.130 -4.693 1.00 0.00 N ATOM 1002 CA PRO A 65 2.389 6.170 -3.955 1.00 0.00 C ATOM 1003 C PRO A 65 1.479 6.971 -3.022 1.00 0.00 C ATOM 1004 O PRO A 65 1.968 7.503 -2.023 1.00 0.00 O ATOM 1005 CB PRO A 65 3.034 7.070 -5.014 1.00 0.00 C ATOM 1006 CG PRO A 65 2.209 6.837 -6.282 1.00 0.00 C ATOM 1007 CD PRO A 65 1.600 5.452 -6.101 1.00 0.00 C ATOM 0 HA PRO A 65 3.126 5.724 -3.288 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.008 8.117 -4.712 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.081 6.809 -5.170 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.436 7.597 -6.396 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.834 6.881 -7.174 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.561 5.441 -6.429 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.132 4.715 -6.703 1.00 0.00 H new