USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 454 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -114:sc= -1.03 (180deg=-5.34!) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -1.67 K(o=-1.7,f=-0.98!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -1.6 X(o=-1.6,f=-1.3) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -128:sc= -0.118 (180deg=-1.14) USER MOD Single : A 46 ASN : amide:sc= -8.09! C(o=-8.1!,f=-23!) USER MOD Single : A 51 SER OG : rot 180:sc= 0.00538 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 139:sc= 0.52 USER MOD Single : A 57 ASN : amide:sc= -0.0277 X(o=-0.028,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 5.896 5.009 4.595 1.00 0.00 N ATOM 67 CA LEU A 8 4.602 5.072 3.924 1.00 0.00 C ATOM 68 C LEU A 8 3.605 4.116 4.572 1.00 0.00 C ATOM 69 O LEU A 8 3.978 3.047 5.056 1.00 0.00 O ATOM 70 CB LEU A 8 4.757 4.736 2.440 1.00 0.00 C ATOM 71 CG LEU A 8 3.546 5.030 1.555 1.00 0.00 C ATOM 72 CD1 LEU A 8 3.980 5.253 0.114 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.534 3.897 1.640 1.00 0.00 C ATOM 0 HA LEU A 8 4.220 6.088 4.022 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.610 5.291 2.050 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.998 3.677 2.351 1.00 0.00 H new ATOM 0 HG LEU A 8 3.070 5.942 1.915 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.105 5.461 -0.502 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.666 6.099 0.067 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.481 4.359 -0.258 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.679 4.124 1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.998 2.969 1.307 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.199 3.785 2.671 1.00 0.00 H new ATOM 85 N LYS A 9 2.335 4.507 4.577 1.00 0.00 N ATOM 86 CA LYS A 9 1.283 3.684 5.162 1.00 0.00 C ATOM 87 C LYS A 9 0.105 3.544 4.203 1.00 0.00 C ATOM 88 O LYS A 9 -0.374 4.532 3.647 1.00 0.00 O ATOM 89 CB LYS A 9 0.809 4.291 6.484 1.00 0.00 C ATOM 90 CG LYS A 9 1.600 3.815 7.690 1.00 0.00 C ATOM 91 CD LYS A 9 0.988 2.567 8.302 1.00 0.00 C ATOM 92 CE LYS A 9 2.045 1.690 8.956 1.00 0.00 C ATOM 93 NZ LYS A 9 1.495 0.923 10.108 1.00 0.00 N ATOM 0 H LYS A 9 2.009 5.389 4.182 1.00 0.00 H new ATOM 0 HA LYS A 9 1.694 2.692 5.351 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.877 5.377 6.421 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.243 4.046 6.630 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.628 3.609 7.393 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.637 4.607 8.438 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.242 2.853 9.043 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.469 1.999 7.530 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.449 0.997 8.218 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.873 2.312 9.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.246 0.338 10.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.132 1.584 10.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.722 0.310 9.780 1.00 0.00 H new ATOM 107 N MET A 10 -0.356 2.312 4.015 1.00 0.00 N ATOM 108 CA MET A 10 -1.480 2.045 3.125 1.00 0.00 C ATOM 109 C MET A 10 -2.535 1.192 3.823 1.00 0.00 C ATOM 110 O MET A 10 -2.266 0.578 4.855 1.00 0.00 O ATOM 111 CB MET A 10 -0.997 1.341 1.856 1.00 0.00 C ATOM 112 CG MET A 10 -0.364 2.282 0.844 1.00 0.00 C ATOM 113 SD MET A 10 -0.349 1.599 -0.825 1.00 0.00 S ATOM 114 CE MET A 10 -1.526 2.675 -1.642 1.00 0.00 C ATOM 0 H MET A 10 0.031 1.483 4.467 1.00 0.00 H new ATOM 0 HA MET A 10 -1.931 2.999 2.853 1.00 0.00 H new ATOM 0 HB2 MET A 10 -0.273 0.573 2.129 1.00 0.00 H new ATOM 0 HB3 MET A 10 -1.840 0.832 1.389 1.00 0.00 H new ATOM 0 HG2 MET A 10 -0.909 3.226 0.841 1.00 0.00 H new ATOM 0 HG3 MET A 10 0.658 2.505 1.150 1.00 0.00 H new ATOM 0 HE1 MET A 10 -2.405 2.099 -1.932 1.00 0.00 H new ATOM 0 HE2 MET A 10 -1.823 3.473 -0.961 1.00 0.00 H new ATOM 0 HE3 MET A 10 -1.067 3.108 -2.531 1.00 0.00 H new ATOM 124 N GLN A 11 -3.736 1.160 3.253 1.00 0.00 N ATOM 125 CA GLN A 11 -4.830 0.383 3.822 1.00 0.00 C ATOM 126 C GLN A 11 -5.260 -0.729 2.871 1.00 0.00 C ATOM 127 O GLN A 11 -5.456 -0.498 1.677 1.00 0.00 O ATOM 128 CB GLN A 11 -6.020 1.292 4.134 1.00 0.00 C ATOM 129 CG GLN A 11 -6.596 1.983 2.909 1.00 0.00 C ATOM 130 CD GLN A 11 -7.475 3.166 3.265 1.00 0.00 C ATOM 131 OE1 GLN A 11 -7.958 3.278 4.392 1.00 0.00 O ATOM 132 NE2 GLN A 11 -7.687 4.057 2.304 1.00 0.00 N ATOM 0 H GLN A 11 -3.975 1.663 2.398 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.477 -0.072 4.747 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.803 0.701 4.609 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.710 2.048 4.855 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.780 2.321 2.270 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.177 1.264 2.331 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.267 3.925 1.384 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.270 4.874 2.486 1.00 0.00 H new ATOM 141 N VAL A 12 -5.406 -1.937 3.407 1.00 0.00 N ATOM 142 CA VAL A 12 -5.814 -3.085 2.606 1.00 0.00 C ATOM 143 C VAL A 12 -7.309 -3.046 2.312 1.00 0.00 C ATOM 144 O VAL A 12 -8.099 -2.556 3.119 1.00 0.00 O ATOM 145 CB VAL A 12 -5.475 -4.411 3.313 1.00 0.00 C ATOM 146 CG1 VAL A 12 -5.815 -5.594 2.420 1.00 0.00 C ATOM 147 CG2 VAL A 12 -4.008 -4.440 3.715 1.00 0.00 C ATOM 0 H VAL A 12 -5.248 -2.146 4.393 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.261 -3.030 1.668 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.078 -4.485 4.218 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.569 -6.522 2.936 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.880 -5.580 2.187 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.241 -5.529 1.496 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.786 -5.384 4.213 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.385 -4.344 2.826 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.801 -3.613 4.395 1.00 0.00 H new ATOM 157 N LEU A 13 -7.691 -3.567 1.151 1.00 0.00 N ATOM 158 CA LEU A 13 -9.093 -3.593 0.748 1.00 0.00 C ATOM 159 C LEU A 13 -9.527 -5.007 0.377 1.00 0.00 C ATOM 160 O LEU A 13 -10.702 -5.356 0.488 1.00 0.00 O ATOM 161 CB LEU A 13 -9.322 -2.650 -0.434 1.00 0.00 C ATOM 162 CG LEU A 13 -9.714 -1.214 -0.082 1.00 0.00 C ATOM 163 CD1 LEU A 13 -8.489 -0.414 0.335 1.00 0.00 C ATOM 164 CD2 LEU A 13 -10.413 -0.548 -1.258 1.00 0.00 C ATOM 0 H LEU A 13 -7.050 -3.977 0.472 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.694 -3.259 1.593 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.411 -2.620 -1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.103 -3.074 -1.065 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.408 -1.243 0.758 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.787 0.605 0.582 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.030 -0.879 1.207 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.771 -0.394 -0.485 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.685 0.473 -0.989 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.743 -0.531 -2.117 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -11.313 -1.108 -1.511 1.00 0.00 H new ATOM 176 N TYR A 14 -8.570 -5.818 -0.061 1.00 0.00 N ATOM 177 CA TYR A 14 -8.853 -7.195 -0.449 1.00 0.00 C ATOM 178 C TYR A 14 -7.921 -8.165 0.270 1.00 0.00 C ATOM 179 O TYR A 14 -6.701 -8.090 0.130 1.00 0.00 O ATOM 180 CB TYR A 14 -8.711 -7.360 -1.963 1.00 0.00 C ATOM 181 CG TYR A 14 -9.637 -6.469 -2.759 1.00 0.00 C ATOM 182 CD1 TYR A 14 -9.315 -5.139 -3.002 1.00 0.00 C ATOM 183 CD2 TYR A 14 -10.835 -6.956 -3.267 1.00 0.00 C ATOM 184 CE1 TYR A 14 -10.158 -4.321 -3.728 1.00 0.00 C ATOM 185 CE2 TYR A 14 -11.684 -6.145 -3.996 1.00 0.00 C ATOM 186 CZ TYR A 14 -11.341 -4.829 -4.223 1.00 0.00 C ATOM 187 OH TYR A 14 -12.185 -4.018 -4.948 1.00 0.00 O ATOM 0 H TYR A 14 -7.592 -5.546 -0.156 1.00 0.00 H new ATOM 0 HA TYR A 14 -9.879 -7.424 -0.161 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.681 -7.146 -2.248 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.906 -8.400 -2.226 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.389 -4.738 -2.616 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -11.107 -7.986 -3.089 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.893 -3.290 -3.907 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -12.611 -6.540 -4.386 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.974 -4.530 -5.224 1.00 0.00 H new ATOM 197 N GLU A 15 -8.507 -9.077 1.040 1.00 0.00 N ATOM 198 CA GLU A 15 -7.729 -10.063 1.781 1.00 0.00 C ATOM 199 C GLU A 15 -6.966 -10.981 0.830 1.00 0.00 C ATOM 200 O GLU A 15 -7.536 -11.527 -0.114 1.00 0.00 O ATOM 201 CB GLU A 15 -8.645 -10.894 2.684 1.00 0.00 C ATOM 202 CG GLU A 15 -7.927 -12.020 3.408 1.00 0.00 C ATOM 203 CD GLU A 15 -8.852 -12.823 4.301 1.00 0.00 C ATOM 204 OE1 GLU A 15 -10.079 -12.785 4.070 1.00 0.00 O ATOM 205 OE2 GLU A 15 -8.351 -13.487 5.232 1.00 0.00 O ATOM 0 H GLU A 15 -9.516 -9.153 1.167 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.008 -9.529 2.399 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.108 -10.237 3.420 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.450 -11.316 2.082 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.469 -12.684 2.675 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.119 -11.603 4.009 1.00 0.00 H new ATOM 212 N PHE A 16 -5.673 -11.145 1.087 1.00 0.00 N ATOM 213 CA PHE A 16 -4.830 -11.995 0.254 1.00 0.00 C ATOM 214 C PHE A 16 -4.152 -13.076 1.091 1.00 0.00 C ATOM 215 O PHE A 16 -3.506 -12.783 2.096 1.00 0.00 O ATOM 216 CB PHE A 16 -3.774 -11.154 -0.465 1.00 0.00 C ATOM 217 CG PHE A 16 -2.757 -11.974 -1.206 1.00 0.00 C ATOM 218 CD1 PHE A 16 -3.091 -12.613 -2.389 1.00 0.00 C ATOM 219 CD2 PHE A 16 -1.466 -12.105 -0.720 1.00 0.00 C ATOM 220 CE1 PHE A 16 -2.157 -13.369 -3.072 1.00 0.00 C ATOM 221 CE2 PHE A 16 -0.527 -12.859 -1.399 1.00 0.00 C ATOM 222 CZ PHE A 16 -0.873 -13.491 -2.577 1.00 0.00 C ATOM 0 H PHE A 16 -5.186 -10.701 1.865 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.465 -12.479 -0.487 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -4.271 -10.485 -1.167 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -3.262 -10.527 0.265 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -4.093 -12.519 -2.782 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -1.190 -11.612 0.200 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.431 -13.864 -3.992 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.476 -12.954 -1.009 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.141 -14.080 -3.110 1.00 0.00 H new ATOM 232 N GLU A 17 -4.306 -14.327 0.667 1.00 0.00 N ATOM 233 CA GLU A 17 -3.710 -15.452 1.378 1.00 0.00 C ATOM 234 C GLU A 17 -2.317 -15.761 0.837 1.00 0.00 C ATOM 235 O GLU A 17 -2.166 -16.196 -0.305 1.00 0.00 O ATOM 236 CB GLU A 17 -4.602 -16.689 1.260 1.00 0.00 C ATOM 237 CG GLU A 17 -5.691 -16.758 2.316 1.00 0.00 C ATOM 238 CD GLU A 17 -6.906 -17.537 1.852 1.00 0.00 C ATOM 239 OE1 GLU A 17 -7.595 -17.065 0.924 1.00 0.00 O ATOM 240 OE2 GLU A 17 -7.168 -18.620 2.417 1.00 0.00 O ATOM 0 H GLU A 17 -4.838 -14.586 -0.164 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.620 -15.178 2.429 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.064 -16.700 0.273 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.981 -17.582 1.332 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.289 -17.222 3.217 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.994 -15.747 2.586 1.00 0.00 H new ATOM 247 N ALA A 18 -1.302 -15.534 1.664 1.00 0.00 N ATOM 248 CA ALA A 18 0.077 -15.789 1.270 1.00 0.00 C ATOM 249 C ALA A 18 0.351 -17.286 1.166 1.00 0.00 C ATOM 250 O ALA A 18 0.143 -18.032 2.123 1.00 0.00 O ATOM 251 CB ALA A 18 1.037 -15.143 2.258 1.00 0.00 C ATOM 0 H ALA A 18 -1.410 -15.174 2.612 1.00 0.00 H new ATOM 0 HA ALA A 18 0.234 -15.348 0.286 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.064 -15.342 1.951 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.867 -14.067 2.280 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.869 -15.557 3.252 1.00 0.00 H new ATOM 257 N ARG A 19 0.816 -17.718 -0.001 1.00 0.00 N ATOM 258 CA ARG A 19 1.116 -19.126 -0.230 1.00 0.00 C ATOM 259 C ARG A 19 2.619 -19.348 -0.363 1.00 0.00 C ATOM 260 O ARG A 19 3.063 -20.390 -0.843 1.00 0.00 O ATOM 261 CB ARG A 19 0.403 -19.623 -1.489 1.00 0.00 C ATOM 262 CG ARG A 19 -1.095 -19.366 -1.483 1.00 0.00 C ATOM 263 CD ARG A 19 -1.687 -19.486 -2.878 1.00 0.00 C ATOM 264 NE ARG A 19 -2.008 -20.870 -3.219 1.00 0.00 N ATOM 265 CZ ARG A 19 -2.421 -21.254 -4.422 1.00 0.00 C ATOM 266 NH1 ARG A 19 -2.562 -20.363 -5.393 1.00 0.00 N ATOM 267 NH2 ARG A 19 -2.693 -22.531 -4.654 1.00 0.00 N ATOM 0 H ARG A 19 0.993 -17.113 -0.803 1.00 0.00 H new ATOM 0 HA ARG A 19 0.758 -19.692 0.630 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.843 -19.138 -2.361 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.579 -20.693 -1.597 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.584 -20.076 -0.817 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.293 -18.370 -1.087 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.589 -18.878 -2.942 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.981 -19.087 -3.607 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.910 -21.580 -2.494 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.353 -19.380 -5.218 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.879 -20.660 -6.316 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.585 -23.219 -3.909 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.010 -22.825 -5.578 1.00 0.00 H new ATOM 281 N ASN A 20 3.398 -18.359 0.065 1.00 0.00 N ATOM 282 CA ASN A 20 4.852 -18.446 -0.007 1.00 0.00 C ATOM 283 C ASN A 20 5.492 -17.934 1.280 1.00 0.00 C ATOM 284 O ASN A 20 4.930 -17.102 1.994 1.00 0.00 O ATOM 285 CB ASN A 20 5.372 -17.645 -1.202 1.00 0.00 C ATOM 286 CG ASN A 20 4.486 -17.789 -2.424 1.00 0.00 C ATOM 287 OD1 ASN A 20 3.495 -17.074 -2.574 1.00 0.00 O ATOM 288 ND2 ASN A 20 4.840 -18.717 -3.306 1.00 0.00 N ATOM 0 H ASN A 20 3.047 -17.489 0.465 1.00 0.00 H new ATOM 0 HA ASN A 20 5.123 -19.494 -0.134 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.440 -16.592 -0.928 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.381 -17.977 -1.447 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.282 -18.859 -4.148 1.00 0.00 H new ATOM 0 HD22 ASN A 20 5.670 -19.287 -3.141 1.00 0.00 H new ATOM 295 N PRO A 21 6.696 -18.440 1.584 1.00 0.00 N ATOM 296 CA PRO A 21 7.439 -18.048 2.785 1.00 0.00 C ATOM 297 C PRO A 21 7.954 -16.614 2.706 1.00 0.00 C ATOM 298 O PRO A 21 8.227 -15.986 3.729 1.00 0.00 O ATOM 299 CB PRO A 21 8.609 -19.034 2.816 1.00 0.00 C ATOM 300 CG PRO A 21 8.796 -19.446 1.397 1.00 0.00 C ATOM 301 CD PRO A 21 7.425 -19.435 0.779 1.00 0.00 C ATOM 0 HA PRO A 21 6.815 -18.078 3.678 1.00 0.00 H new ATOM 0 HB2 PRO A 21 9.510 -18.567 3.214 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.387 -19.892 3.451 1.00 0.00 H new ATOM 0 HG2 PRO A 21 9.464 -18.760 0.876 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.245 -20.437 1.334 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.461 -19.152 -0.273 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.953 -20.416 0.830 1.00 0.00 H new ATOM 309 N ARG A 22 8.083 -16.103 1.486 1.00 0.00 N ATOM 310 CA ARG A 22 8.565 -14.744 1.274 1.00 0.00 C ATOM 311 C ARG A 22 7.409 -13.749 1.287 1.00 0.00 C ATOM 312 O ARG A 22 7.620 -12.539 1.365 1.00 0.00 O ATOM 313 CB ARG A 22 9.320 -14.649 -0.053 1.00 0.00 C ATOM 314 CG ARG A 22 8.425 -14.796 -1.274 1.00 0.00 C ATOM 315 CD ARG A 22 9.136 -14.349 -2.542 1.00 0.00 C ATOM 316 NE ARG A 22 8.263 -14.418 -3.711 1.00 0.00 N ATOM 317 CZ ARG A 22 8.470 -13.723 -4.824 1.00 0.00 C ATOM 318 NH1 ARG A 22 9.514 -12.912 -4.919 1.00 0.00 N ATOM 319 NH2 ARG A 22 7.631 -13.840 -5.846 1.00 0.00 N ATOM 0 H ARG A 22 7.860 -16.610 0.629 1.00 0.00 H new ATOM 0 HA ARG A 22 9.245 -14.495 2.089 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.832 -13.688 -0.102 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.088 -15.422 -0.081 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.115 -15.836 -1.376 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.519 -14.206 -1.136 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.494 -13.327 -2.416 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.013 -14.976 -2.706 1.00 0.00 H new ATOM 0 HE ARG A 22 7.450 -15.033 -3.671 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.161 -12.820 -4.136 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.670 -12.380 -5.775 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.827 -14.464 -5.777 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.790 -13.306 -6.700 1.00 0.00 H new ATOM 333 N GLU A 23 6.187 -14.267 1.210 1.00 0.00 N ATOM 334 CA GLU A 23 4.998 -13.423 1.211 1.00 0.00 C ATOM 335 C GLU A 23 4.451 -13.256 2.626 1.00 0.00 C ATOM 336 O GLU A 23 4.906 -13.916 3.562 1.00 0.00 O ATOM 337 CB GLU A 23 3.921 -14.020 0.303 1.00 0.00 C ATOM 338 CG GLU A 23 4.068 -13.625 -1.157 1.00 0.00 C ATOM 339 CD GLU A 23 2.944 -14.163 -2.022 1.00 0.00 C ATOM 340 OE1 GLU A 23 2.337 -15.184 -1.638 1.00 0.00 O ATOM 341 OE2 GLU A 23 2.673 -13.563 -3.083 1.00 0.00 O ATOM 0 H GLU A 23 5.995 -15.267 1.146 1.00 0.00 H new ATOM 0 HA GLU A 23 5.280 -12.441 0.831 1.00 0.00 H new ATOM 0 HB2 GLU A 23 3.953 -15.107 0.382 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.941 -13.703 0.659 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.093 -12.538 -1.235 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.021 -13.994 -1.535 1.00 0.00 H new ATOM 348 N LEU A 24 3.473 -12.370 2.775 1.00 0.00 N ATOM 349 CA LEU A 24 2.863 -12.114 4.075 1.00 0.00 C ATOM 350 C LEU A 24 1.347 -12.000 3.952 1.00 0.00 C ATOM 351 O LEU A 24 0.835 -11.270 3.103 1.00 0.00 O ATOM 352 CB LEU A 24 3.435 -10.834 4.686 1.00 0.00 C ATOM 353 CG LEU A 24 2.951 -10.488 6.094 1.00 0.00 C ATOM 354 CD1 LEU A 24 3.745 -11.260 7.137 1.00 0.00 C ATOM 355 CD2 LEU A 24 3.057 -8.990 6.342 1.00 0.00 C ATOM 0 H LEU A 24 3.085 -11.816 2.011 1.00 0.00 H new ATOM 0 HA LEU A 24 3.093 -12.955 4.729 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.521 -10.920 4.708 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.194 -10.001 4.026 1.00 0.00 H new ATOM 0 HG LEU A 24 1.903 -10.777 6.178 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.386 -11.000 8.133 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.618 -12.330 6.973 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.801 -11.003 7.054 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.708 -8.762 7.349 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.096 -8.677 6.238 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.443 -8.457 5.616 1.00 0.00 H new ATOM 367 N THR A 25 0.633 -12.724 4.808 1.00 0.00 N ATOM 368 CA THR A 25 -0.824 -12.703 4.797 1.00 0.00 C ATOM 369 C THR A 25 -1.359 -11.381 5.334 1.00 0.00 C ATOM 370 O THR A 25 -0.790 -10.798 6.258 1.00 0.00 O ATOM 371 CB THR A 25 -1.409 -13.858 5.632 1.00 0.00 C ATOM 372 OG1 THR A 25 -0.645 -15.050 5.422 1.00 0.00 O ATOM 373 CG2 THR A 25 -2.864 -14.110 5.263 1.00 0.00 C ATOM 0 H THR A 25 1.041 -13.332 5.518 1.00 0.00 H new ATOM 0 HA THR A 25 -1.134 -12.822 3.759 1.00 0.00 H new ATOM 0 HB THR A 25 -1.361 -13.577 6.684 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.022 -15.779 5.958 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.255 -14.930 5.865 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.448 -13.210 5.452 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.932 -14.371 4.207 1.00 0.00 H new ATOM 381 N VAL A 26 -2.457 -10.911 4.750 1.00 0.00 N ATOM 382 CA VAL A 26 -3.071 -9.657 5.172 1.00 0.00 C ATOM 383 C VAL A 26 -4.587 -9.709 5.022 1.00 0.00 C ATOM 384 O VAL A 26 -5.117 -10.494 4.236 1.00 0.00 O ATOM 385 CB VAL A 26 -2.526 -8.466 4.362 1.00 0.00 C ATOM 386 CG1 VAL A 26 -1.013 -8.379 4.491 1.00 0.00 C ATOM 387 CG2 VAL A 26 -2.940 -8.581 2.903 1.00 0.00 C ATOM 0 H VAL A 26 -2.940 -11.380 3.983 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.818 -9.518 6.223 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.953 -7.548 4.766 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.647 -7.531 3.912 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.744 -8.246 5.539 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.562 -9.297 4.115 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.547 -7.731 2.345 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.543 -9.506 2.484 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.028 -8.589 2.833 1.00 0.00 H new ATOM 397 N VAL A 27 -5.281 -8.867 5.782 1.00 0.00 N ATOM 398 CA VAL A 27 -6.737 -8.816 5.733 1.00 0.00 C ATOM 399 C VAL A 27 -7.228 -7.396 5.474 1.00 0.00 C ATOM 400 O VAL A 27 -6.534 -6.425 5.774 1.00 0.00 O ATOM 401 CB VAL A 27 -7.361 -9.332 7.043 1.00 0.00 C ATOM 402 CG1 VAL A 27 -6.890 -10.748 7.338 1.00 0.00 C ATOM 403 CG2 VAL A 27 -7.025 -8.399 8.197 1.00 0.00 C ATOM 0 H VAL A 27 -4.858 -8.211 6.439 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.049 -9.461 4.912 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.444 -9.352 6.925 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.341 -11.095 8.267 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.186 -11.407 6.522 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.804 -10.757 7.436 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.474 -8.779 9.115 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.943 -8.345 8.318 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.417 -7.404 7.986 1.00 0.00 H new ATOM 413 N GLN A 28 -8.429 -7.284 4.915 1.00 0.00 N ATOM 414 CA GLN A 28 -9.013 -5.982 4.615 1.00 0.00 C ATOM 415 C GLN A 28 -9.040 -5.098 5.858 1.00 0.00 C ATOM 416 O GLN A 28 -9.290 -5.573 6.965 1.00 0.00 O ATOM 417 CB GLN A 28 -10.430 -6.150 4.064 1.00 0.00 C ATOM 418 CG GLN A 28 -11.172 -4.836 3.883 1.00 0.00 C ATOM 419 CD GLN A 28 -12.654 -5.032 3.629 1.00 0.00 C ATOM 420 OE1 GLN A 28 -13.134 -6.162 3.531 1.00 0.00 O ATOM 421 NE2 GLN A 28 -13.387 -3.931 3.522 1.00 0.00 N ATOM 0 H GLN A 28 -9.016 -8.079 4.661 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.392 -5.499 3.861 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.379 -6.664 3.104 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -11.000 -6.789 4.738 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.038 -4.222 4.774 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.734 -4.288 3.049 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.947 -3.015 3.610 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.390 -4.001 3.352 1.00 0.00 H new ATOM 430 N GLY A 29 -8.779 -3.808 5.666 1.00 0.00 N ATOM 431 CA GLY A 29 -8.778 -2.879 6.781 1.00 0.00 C ATOM 432 C GLY A 29 -7.421 -2.777 7.449 1.00 0.00 C ATOM 433 O GLY A 29 -7.026 -1.704 7.905 1.00 0.00 O ATOM 0 H GLY A 29 -8.569 -3.391 4.759 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.081 -1.893 6.429 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.518 -3.197 7.515 1.00 0.00 H new ATOM 437 N GLU A 30 -6.707 -3.896 7.509 1.00 0.00 N ATOM 438 CA GLU A 30 -5.388 -3.928 8.129 1.00 0.00 C ATOM 439 C GLU A 30 -4.513 -2.793 7.605 1.00 0.00 C ATOM 440 O GLU A 30 -4.655 -2.362 6.460 1.00 0.00 O ATOM 441 CB GLU A 30 -4.709 -5.274 7.868 1.00 0.00 C ATOM 442 CG GLU A 30 -3.430 -5.475 8.664 1.00 0.00 C ATOM 443 CD GLU A 30 -3.680 -6.121 10.013 1.00 0.00 C ATOM 444 OE1 GLU A 30 -4.430 -5.535 10.822 1.00 0.00 O ATOM 445 OE2 GLU A 30 -3.124 -7.212 10.260 1.00 0.00 O ATOM 0 H GLU A 30 -7.020 -4.792 7.136 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.517 -3.798 9.204 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.407 -6.076 8.109 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.482 -5.357 6.805 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.742 -6.096 8.090 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.942 -4.511 8.811 1.00 0.00 H new ATOM 452 N LYS A 31 -3.607 -2.313 8.450 1.00 0.00 N ATOM 453 CA LYS A 31 -2.707 -1.229 8.074 1.00 0.00 C ATOM 454 C LYS A 31 -1.271 -1.730 7.958 1.00 0.00 C ATOM 455 O LYS A 31 -0.715 -2.280 8.910 1.00 0.00 O ATOM 456 CB LYS A 31 -2.782 -0.097 9.101 1.00 0.00 C ATOM 457 CG LYS A 31 -4.127 0.002 9.801 1.00 0.00 C ATOM 458 CD LYS A 31 -4.249 1.291 10.595 1.00 0.00 C ATOM 459 CE LYS A 31 -5.700 1.726 10.732 1.00 0.00 C ATOM 460 NZ LYS A 31 -5.891 2.672 11.867 1.00 0.00 N ATOM 0 H LYS A 31 -3.476 -2.658 9.401 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.021 -0.850 7.101 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.003 -0.244 9.849 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.571 0.849 8.602 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -4.927 -0.048 9.062 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.255 -0.851 10.468 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.815 1.152 11.585 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.677 2.078 10.103 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.026 2.199 9.806 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.330 0.849 10.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.893 2.945 11.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.604 2.212 12.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.310 3.521 11.713 1.00 0.00 H new ATOM 474 N LEU A 32 -0.675 -1.535 6.787 1.00 0.00 N ATOM 475 CA LEU A 32 0.698 -1.966 6.547 1.00 0.00 C ATOM 476 C LEU A 32 1.583 -0.781 6.174 1.00 0.00 C ATOM 477 O LEU A 32 1.096 0.333 5.983 1.00 0.00 O ATOM 478 CB LEU A 32 0.737 -3.016 5.435 1.00 0.00 C ATOM 479 CG LEU A 32 -0.146 -4.247 5.643 1.00 0.00 C ATOM 480 CD1 LEU A 32 -0.235 -5.063 4.363 1.00 0.00 C ATOM 481 CD2 LEU A 32 0.387 -5.099 6.785 1.00 0.00 C ATOM 0 H LEU A 32 -1.120 -1.082 5.989 1.00 0.00 H new ATOM 0 HA LEU A 32 1.081 -2.406 7.468 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.444 -2.537 4.500 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.768 -3.349 5.313 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.149 -3.910 5.905 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.867 -5.935 4.531 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.664 -4.450 3.570 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.763 -5.390 4.070 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.254 -5.971 6.919 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.400 -5.426 6.553 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.397 -4.512 7.703 1.00 0.00 H new ATOM 493 N GLU A 33 2.885 -1.030 6.069 1.00 0.00 N ATOM 494 CA GLU A 33 3.837 0.016 5.717 1.00 0.00 C ATOM 495 C GLU A 33 4.598 -0.345 4.445 1.00 0.00 C ATOM 496 O GLU A 33 5.367 -1.306 4.420 1.00 0.00 O ATOM 497 CB GLU A 33 4.822 0.248 6.865 1.00 0.00 C ATOM 498 CG GLU A 33 6.077 0.995 6.449 1.00 0.00 C ATOM 499 CD GLU A 33 6.677 1.806 7.581 1.00 0.00 C ATOM 500 OE1 GLU A 33 5.901 2.360 8.388 1.00 0.00 O ATOM 501 OE2 GLU A 33 7.920 1.886 7.661 1.00 0.00 O ATOM 0 H GLU A 33 3.304 -1.947 6.223 1.00 0.00 H new ATOM 0 HA GLU A 33 3.278 0.934 5.536 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.321 0.808 7.655 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.106 -0.715 7.289 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.817 0.281 6.087 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.841 1.659 5.617 1.00 0.00 H new ATOM 508 N VAL A 34 4.376 0.431 3.389 1.00 0.00 N ATOM 509 CA VAL A 34 5.040 0.194 2.113 1.00 0.00 C ATOM 510 C VAL A 34 6.529 0.508 2.202 1.00 0.00 C ATOM 511 O VAL A 34 6.923 1.574 2.677 1.00 0.00 O ATOM 512 CB VAL A 34 4.414 1.041 0.989 1.00 0.00 C ATOM 513 CG1 VAL A 34 5.165 0.832 -0.318 1.00 0.00 C ATOM 514 CG2 VAL A 34 2.940 0.703 0.826 1.00 0.00 C ATOM 0 H VAL A 34 3.741 1.229 3.392 1.00 0.00 H new ATOM 0 HA VAL A 34 4.908 -0.862 1.878 1.00 0.00 H new ATOM 0 HB VAL A 34 4.494 2.093 1.262 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.709 1.438 -1.101 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.206 1.128 -0.191 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.118 -0.220 -0.600 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.514 1.311 0.028 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.834 -0.352 0.575 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.414 0.908 1.759 1.00 0.00 H new ATOM 524 N LEU A 35 7.354 -0.426 1.741 1.00 0.00 N ATOM 525 CA LEU A 35 8.802 -0.250 1.768 1.00 0.00 C ATOM 526 C LEU A 35 9.348 -0.023 0.362 1.00 0.00 C ATOM 527 O LEU A 35 9.961 1.008 0.082 1.00 0.00 O ATOM 528 CB LEU A 35 9.473 -1.472 2.397 1.00 0.00 C ATOM 529 CG LEU A 35 9.137 -1.741 3.864 1.00 0.00 C ATOM 530 CD1 LEU A 35 9.303 -3.217 4.188 1.00 0.00 C ATOM 531 CD2 LEU A 35 10.011 -0.891 4.776 1.00 0.00 C ATOM 0 H LEU A 35 7.045 -1.313 1.344 1.00 0.00 H new ATOM 0 HA LEU A 35 9.025 0.630 2.372 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.199 -2.352 1.815 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.553 -1.355 2.308 1.00 0.00 H new ATOM 0 HG LEU A 35 8.096 -1.468 4.034 1.00 0.00 H new ATOM 0 HD11 LEU A 35 9.059 -3.389 5.236 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.635 -3.805 3.559 1.00 0.00 H new ATOM 0 HD13 LEU A 35 10.334 -3.517 4.001 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.758 -1.095 5.816 1.00 0.00 H new ATOM 0 HD22 LEU A 35 11.060 -1.132 4.603 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.842 0.164 4.562 1.00 0.00 H new ATOM 543 N ASP A 36 9.121 -0.990 -0.519 1.00 0.00 N ATOM 544 CA ASP A 36 9.587 -0.895 -1.897 1.00 0.00 C ATOM 545 C ASP A 36 8.424 -1.022 -2.875 1.00 0.00 C ATOM 546 O ASP A 36 8.006 -2.129 -3.219 1.00 0.00 O ATOM 547 CB ASP A 36 10.630 -1.978 -2.182 1.00 0.00 C ATOM 548 CG ASP A 36 11.638 -1.550 -3.230 1.00 0.00 C ATOM 549 OD1 ASP A 36 11.342 -1.700 -4.434 1.00 0.00 O ATOM 550 OD2 ASP A 36 12.722 -1.065 -2.846 1.00 0.00 O ATOM 0 H ASP A 36 8.616 -1.850 -0.303 1.00 0.00 H new ATOM 0 HA ASP A 36 10.046 0.085 -2.032 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.153 -2.226 -1.259 1.00 0.00 H new ATOM 0 HB3 ASP A 36 10.126 -2.885 -2.516 1.00 0.00 H new ATOM 555 N HIS A 37 7.903 0.117 -3.319 1.00 0.00 N ATOM 556 CA HIS A 37 6.786 0.133 -4.258 1.00 0.00 C ATOM 557 C HIS A 37 7.260 0.502 -5.660 1.00 0.00 C ATOM 558 O HIS A 37 6.956 1.584 -6.164 1.00 0.00 O ATOM 559 CB HIS A 37 5.715 1.120 -3.792 1.00 0.00 C ATOM 560 CG HIS A 37 6.182 2.543 -3.769 1.00 0.00 C ATOM 561 ND1 HIS A 37 5.696 3.508 -4.626 1.00 0.00 N ATOM 562 CD2 HIS A 37 7.094 3.163 -2.985 1.00 0.00 C ATOM 563 CE1 HIS A 37 6.291 4.660 -4.371 1.00 0.00 C ATOM 564 NE2 HIS A 37 7.144 4.477 -3.378 1.00 0.00 N ATOM 0 H HIS A 37 8.236 1.041 -3.044 1.00 0.00 H new ATOM 0 HA HIS A 37 6.357 -0.868 -4.291 1.00 0.00 H new ATOM 0 HB2 HIS A 37 4.849 1.041 -4.449 1.00 0.00 H new ATOM 0 HB3 HIS A 37 5.383 0.839 -2.792 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.675 2.708 -2.196 1.00 0.00 H new ATOM 0 HE1 HIS A 37 6.111 5.592 -4.886 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.742 5.196 -2.970 1.00 0.00 H new ATOM 573 N SER A 38 8.007 -0.403 -6.285 1.00 0.00 N ATOM 574 CA SER A 38 8.527 -0.170 -7.627 1.00 0.00 C ATOM 575 C SER A 38 8.077 -1.271 -8.582 1.00 0.00 C ATOM 576 O SER A 38 7.384 -1.011 -9.566 1.00 0.00 O ATOM 577 CB SER A 38 10.055 -0.095 -7.599 1.00 0.00 C ATOM 578 OG SER A 38 10.496 1.099 -6.978 1.00 0.00 O ATOM 0 H SER A 38 8.265 -1.304 -5.883 1.00 0.00 H new ATOM 0 HA SER A 38 8.131 0.781 -7.984 1.00 0.00 H new ATOM 0 HB2 SER A 38 10.455 -0.956 -7.063 1.00 0.00 H new ATOM 0 HB3 SER A 38 10.443 -0.144 -8.616 1.00 0.00 H new ATOM 0 HG SER A 38 11.476 1.122 -6.971 1.00 0.00 H new ATOM 584 N LYS A 39 8.477 -2.503 -8.285 1.00 0.00 N ATOM 585 CA LYS A 39 8.116 -3.646 -9.115 1.00 0.00 C ATOM 586 C LYS A 39 6.617 -3.919 -9.043 1.00 0.00 C ATOM 587 O LYS A 39 5.908 -3.330 -8.226 1.00 0.00 O ATOM 588 CB LYS A 39 8.893 -4.888 -8.674 1.00 0.00 C ATOM 589 CG LYS A 39 10.286 -4.978 -9.271 1.00 0.00 C ATOM 590 CD LYS A 39 11.066 -6.148 -8.694 1.00 0.00 C ATOM 591 CE LYS A 39 12.567 -5.917 -8.786 1.00 0.00 C ATOM 592 NZ LYS A 39 13.338 -7.042 -8.189 1.00 0.00 N ATOM 0 H LYS A 39 9.052 -2.735 -7.475 1.00 0.00 H new ATOM 0 HA LYS A 39 8.375 -3.410 -10.147 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.972 -4.890 -7.587 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.329 -5.778 -8.954 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.213 -5.087 -10.353 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.825 -4.050 -9.080 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.783 -6.297 -7.652 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.804 -7.061 -9.229 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.852 -5.795 -9.831 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.824 -4.989 -8.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.356 -6.847 -8.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.085 -7.142 -7.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.112 -7.923 -8.693 1.00 0.00 H new ATOM 606 N ARG A 40 6.141 -4.815 -9.901 1.00 0.00 N ATOM 607 CA ARG A 40 4.726 -5.166 -9.933 1.00 0.00 C ATOM 608 C ARG A 40 4.178 -5.345 -8.521 1.00 0.00 C ATOM 609 O ARG A 40 3.205 -4.698 -8.135 1.00 0.00 O ATOM 610 CB ARG A 40 4.515 -6.448 -10.741 1.00 0.00 C ATOM 611 CG ARG A 40 4.732 -6.270 -12.234 1.00 0.00 C ATOM 612 CD ARG A 40 3.710 -5.317 -12.836 1.00 0.00 C ATOM 613 NE ARG A 40 3.497 -5.570 -14.258 1.00 0.00 N ATOM 614 CZ ARG A 40 2.682 -4.848 -15.019 1.00 0.00 C ATOM 615 NH1 ARG A 40 2.008 -3.833 -14.497 1.00 0.00 N ATOM 616 NH2 ARG A 40 2.541 -5.140 -16.306 1.00 0.00 N ATOM 0 H ARG A 40 6.714 -5.311 -10.583 1.00 0.00 H new ATOM 0 HA ARG A 40 4.186 -4.350 -10.412 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.196 -7.216 -10.373 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.502 -6.812 -10.571 1.00 0.00 H new ATOM 0 HG2 ARG A 40 5.737 -5.888 -12.414 1.00 0.00 H new ATOM 0 HG3 ARG A 40 4.665 -7.238 -12.730 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.764 -5.417 -12.304 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.047 -4.290 -12.697 1.00 0.00 H new ATOM 0 HE ARG A 40 4.002 -6.344 -14.691 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.114 -3.605 -13.509 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.383 -3.280 -15.084 1.00 0.00 H new ATOM 0 HH21 ARG A 40 3.059 -5.920 -16.712 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.915 -4.585 -16.889 1.00 0.00 H new ATOM 630 N TRP A 41 4.808 -6.229 -7.755 1.00 0.00 N ATOM 631 CA TRP A 41 4.383 -6.494 -6.385 1.00 0.00 C ATOM 632 C TRP A 41 5.087 -5.561 -5.406 1.00 0.00 C ATOM 633 O TRP A 41 6.279 -5.285 -5.546 1.00 0.00 O ATOM 634 CB TRP A 41 4.667 -7.950 -6.014 1.00 0.00 C ATOM 635 CG TRP A 41 3.603 -8.899 -6.478 1.00 0.00 C ATOM 636 CD1 TRP A 41 3.171 -9.082 -7.761 1.00 0.00 C ATOM 637 CD2 TRP A 41 2.838 -9.793 -5.663 1.00 0.00 C ATOM 638 NE1 TRP A 41 2.182 -10.036 -7.792 1.00 0.00 N ATOM 639 CE2 TRP A 41 1.960 -10.488 -6.519 1.00 0.00 C ATOM 640 CE3 TRP A 41 2.809 -10.076 -4.295 1.00 0.00 C ATOM 641 CZ2 TRP A 41 1.065 -11.445 -6.048 1.00 0.00 C ATOM 642 CZ3 TRP A 41 1.920 -11.026 -3.830 1.00 0.00 C ATOM 643 CH2 TRP A 41 1.059 -11.702 -4.704 1.00 0.00 C ATOM 0 H TRP A 41 5.615 -6.774 -8.059 1.00 0.00 H new ATOM 0 HA TRP A 41 3.310 -6.313 -6.323 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.623 -8.248 -6.445 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.767 -8.029 -4.932 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.551 -8.555 -8.624 1.00 0.00 H new ATOM 0 HE1 TRP A 41 1.693 -10.355 -8.628 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.470 -9.561 -3.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 0.399 -11.966 -6.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.888 -11.251 -2.774 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.377 -12.441 -4.309 1.00 0.00 H new ATOM 654 N TRP A 42 4.344 -5.079 -4.417 1.00 0.00 N ATOM 655 CA TRP A 42 4.899 -4.176 -3.415 1.00 0.00 C ATOM 656 C TRP A 42 5.308 -4.941 -2.161 1.00 0.00 C ATOM 657 O TRP A 42 4.748 -5.994 -1.853 1.00 0.00 O ATOM 658 CB TRP A 42 3.882 -3.091 -3.056 1.00 0.00 C ATOM 659 CG TRP A 42 3.547 -2.188 -4.205 1.00 0.00 C ATOM 660 CD1 TRP A 42 3.709 -2.458 -5.534 1.00 0.00 C ATOM 661 CD2 TRP A 42 2.996 -0.869 -4.125 1.00 0.00 C ATOM 662 NE1 TRP A 42 3.291 -1.386 -6.285 1.00 0.00 N ATOM 663 CE2 TRP A 42 2.849 -0.399 -5.445 1.00 0.00 C ATOM 664 CE3 TRP A 42 2.611 -0.040 -3.068 1.00 0.00 C ATOM 665 CZ2 TRP A 42 2.334 0.862 -5.732 1.00 0.00 C ATOM 666 CZ3 TRP A 42 2.101 1.211 -3.355 1.00 0.00 C ATOM 667 CH2 TRP A 42 1.965 1.653 -4.678 1.00 0.00 C ATOM 0 H TRP A 42 3.356 -5.298 -4.287 1.00 0.00 H new ATOM 0 HA TRP A 42 5.787 -3.706 -3.838 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.968 -3.564 -2.696 1.00 0.00 H new ATOM 0 HB3 TRP A 42 4.275 -2.492 -2.235 1.00 0.00 H new ATOM 0 HD1 TRP A 42 4.107 -3.378 -5.935 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.307 -1.334 -7.304 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.710 -0.372 -2.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.229 1.204 -6.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.802 1.860 -2.545 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.561 2.636 -4.869 1.00 0.00 H new ATOM 678 N LEU A 43 6.288 -4.406 -1.440 1.00 0.00 N ATOM 679 CA LEU A 43 6.772 -5.038 -0.218 1.00 0.00 C ATOM 680 C LEU A 43 6.358 -4.236 1.012 1.00 0.00 C ATOM 681 O LEU A 43 6.800 -3.104 1.205 1.00 0.00 O ATOM 682 CB LEU A 43 8.295 -5.178 -0.261 1.00 0.00 C ATOM 683 CG LEU A 43 8.976 -5.510 1.067 1.00 0.00 C ATOM 684 CD1 LEU A 43 9.018 -7.015 1.284 1.00 0.00 C ATOM 685 CD2 LEU A 43 10.380 -4.924 1.107 1.00 0.00 C ATOM 0 H LEU A 43 6.763 -3.536 -1.681 1.00 0.00 H new ATOM 0 HA LEU A 43 6.324 -6.029 -0.150 1.00 0.00 H new ATOM 0 HB2 LEU A 43 8.548 -5.956 -0.981 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.715 -4.246 -0.639 1.00 0.00 H new ATOM 0 HG LEU A 43 8.394 -5.064 1.873 1.00 0.00 H new ATOM 0 HD11 LEU A 43 9.506 -7.232 2.234 1.00 0.00 H new ATOM 0 HD12 LEU A 43 8.002 -7.409 1.300 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.576 -7.484 0.474 1.00 0.00 H new ATOM 0 HD21 LEU A 43 10.850 -5.170 2.059 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.972 -5.341 0.292 1.00 0.00 H new ATOM 0 HD23 LEU A 43 10.325 -3.841 0.998 1.00 0.00 H new ATOM 697 N VAL A 44 5.507 -4.832 1.842 1.00 0.00 N ATOM 698 CA VAL A 44 5.036 -4.174 3.055 1.00 0.00 C ATOM 699 C VAL A 44 5.413 -4.975 4.296 1.00 0.00 C ATOM 700 O VAL A 44 5.850 -6.122 4.200 1.00 0.00 O ATOM 701 CB VAL A 44 3.508 -3.978 3.029 1.00 0.00 C ATOM 702 CG1 VAL A 44 3.082 -3.271 1.751 1.00 0.00 C ATOM 703 CG2 VAL A 44 2.797 -5.315 3.171 1.00 0.00 C ATOM 0 H VAL A 44 5.130 -5.769 1.696 1.00 0.00 H new ATOM 0 HA VAL A 44 5.520 -3.198 3.095 1.00 0.00 H new ATOM 0 HB VAL A 44 3.225 -3.351 3.874 1.00 0.00 H new ATOM 0 HG11 VAL A 44 2.000 -3.141 1.750 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.564 -2.295 1.697 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.376 -3.869 0.889 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.719 -5.158 3.151 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.084 -5.969 2.347 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.078 -5.778 4.117 1.00 0.00 H new ATOM 713 N LYS A 45 5.241 -4.363 5.463 1.00 0.00 N ATOM 714 CA LYS A 45 5.561 -5.018 6.725 1.00 0.00 C ATOM 715 C LYS A 45 4.436 -4.829 7.737 1.00 0.00 C ATOM 716 O LYS A 45 3.876 -3.741 7.861 1.00 0.00 O ATOM 717 CB LYS A 45 6.870 -4.464 7.293 1.00 0.00 C ATOM 718 CG LYS A 45 7.642 -5.468 8.132 1.00 0.00 C ATOM 719 CD LYS A 45 9.110 -5.090 8.244 1.00 0.00 C ATOM 720 CE LYS A 45 9.302 -3.856 9.112 1.00 0.00 C ATOM 721 NZ LYS A 45 9.168 -2.598 8.327 1.00 0.00 N ATOM 0 H LYS A 45 4.881 -3.413 5.560 1.00 0.00 H new ATOM 0 HA LYS A 45 5.677 -6.085 6.533 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.501 -4.130 6.469 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.650 -3.587 7.902 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.203 -5.525 9.128 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.554 -6.459 7.688 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.671 -5.924 8.666 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.516 -4.904 7.250 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.568 -3.861 9.918 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.287 -3.890 9.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.999 -1.995 8.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 9.103 -2.826 7.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.308 -2.093 8.624 1.00 0.00 H new ATOM 735 N ASN A 46 4.111 -5.896 8.460 1.00 0.00 N ATOM 736 CA ASN A 46 3.053 -5.847 9.462 1.00 0.00 C ATOM 737 C ASN A 46 3.603 -5.400 10.813 1.00 0.00 C ATOM 738 O ASN A 46 4.811 -5.234 10.977 1.00 0.00 O ATOM 739 CB ASN A 46 2.387 -7.218 9.599 1.00 0.00 C ATOM 740 CG ASN A 46 3.291 -8.236 10.266 1.00 0.00 C ATOM 741 OD1 ASN A 46 4.063 -7.903 11.165 1.00 0.00 O ATOM 742 ND2 ASN A 46 3.199 -9.487 9.828 1.00 0.00 N ATOM 0 H ASN A 46 4.565 -6.805 8.370 1.00 0.00 H new ATOM 0 HA ASN A 46 2.310 -5.120 9.133 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.469 -7.117 10.178 1.00 0.00 H new ATOM 0 HB3 ASN A 46 2.102 -7.581 8.611 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.782 -10.216 10.240 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.545 -9.719 9.080 1.00 0.00 H new ATOM 749 N GLU A 47 2.708 -5.209 11.777 1.00 0.00 N ATOM 750 CA GLU A 47 3.104 -4.781 13.113 1.00 0.00 C ATOM 751 C GLU A 47 4.047 -5.797 13.752 1.00 0.00 C ATOM 752 O GLU A 47 4.991 -5.430 14.450 1.00 0.00 O ATOM 753 CB GLU A 47 1.871 -4.586 13.998 1.00 0.00 C ATOM 754 CG GLU A 47 1.281 -3.188 13.919 1.00 0.00 C ATOM 755 CD GLU A 47 0.466 -2.829 15.147 1.00 0.00 C ATOM 756 OE1 GLU A 47 0.886 -3.197 16.264 1.00 0.00 O ATOM 757 OE2 GLU A 47 -0.589 -2.181 14.991 1.00 0.00 O ATOM 0 H GLU A 47 1.704 -5.344 11.658 1.00 0.00 H new ATOM 0 HA GLU A 47 3.629 -3.830 13.021 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.109 -5.310 13.710 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.139 -4.800 15.033 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.087 -2.464 13.798 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.649 -3.114 13.034 1.00 0.00 H new ATOM 764 N ALA A 48 3.781 -7.076 13.509 1.00 0.00 N ATOM 765 CA ALA A 48 4.605 -8.145 14.058 1.00 0.00 C ATOM 766 C ALA A 48 6.082 -7.910 13.760 1.00 0.00 C ATOM 767 O ALA A 48 6.940 -8.121 14.615 1.00 0.00 O ATOM 768 CB ALA A 48 4.161 -9.491 13.505 1.00 0.00 C ATOM 0 H ALA A 48 3.001 -7.397 12.935 1.00 0.00 H new ATOM 0 HA ALA A 48 4.476 -8.149 15.140 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.785 -10.280 13.924 1.00 0.00 H new ATOM 0 HB2 ALA A 48 3.120 -9.670 13.775 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.259 -9.489 12.419 1.00 0.00 H new ATOM 774 N GLY A 49 6.371 -7.470 12.538 1.00 0.00 N ATOM 775 CA GLY A 49 7.745 -7.213 12.148 1.00 0.00 C ATOM 776 C GLY A 49 8.175 -8.046 10.956 1.00 0.00 C ATOM 777 O GLY A 49 9.365 -8.146 10.657 1.00 0.00 O ATOM 0 H GLY A 49 5.678 -7.287 11.812 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.860 -6.156 11.909 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.404 -7.423 12.991 1.00 0.00 H new ATOM 781 N ARG A 50 7.204 -8.645 10.275 1.00 0.00 N ATOM 782 CA ARG A 50 7.488 -9.476 9.111 1.00 0.00 C ATOM 783 C ARG A 50 7.100 -8.757 7.822 1.00 0.00 C ATOM 784 O ARG A 50 6.009 -8.198 7.716 1.00 0.00 O ATOM 785 CB ARG A 50 6.738 -10.806 9.211 1.00 0.00 C ATOM 786 CG ARG A 50 7.283 -11.733 10.285 1.00 0.00 C ATOM 787 CD ARG A 50 6.940 -13.185 9.994 1.00 0.00 C ATOM 788 NE ARG A 50 7.014 -14.016 11.193 1.00 0.00 N ATOM 789 CZ ARG A 50 6.704 -15.308 11.212 1.00 0.00 C ATOM 790 NH1 ARG A 50 6.303 -15.913 10.102 1.00 0.00 N ATOM 791 NH2 ARG A 50 6.796 -15.997 12.342 1.00 0.00 N ATOM 0 H ARG A 50 6.214 -8.571 10.509 1.00 0.00 H new ATOM 0 HA ARG A 50 8.560 -9.672 9.089 1.00 0.00 H new ATOM 0 HB2 ARG A 50 5.686 -10.606 9.415 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.785 -11.313 8.247 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.365 -11.620 10.350 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.874 -11.449 11.254 1.00 0.00 H new ATOM 0 HD2 ARG A 50 5.936 -13.243 9.574 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.624 -13.575 9.240 1.00 0.00 H new ATOM 0 HE ARG A 50 7.320 -13.581 12.063 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.232 -15.386 9.231 1.00 0.00 H new ATOM 0 HH12 ARG A 50 6.066 -16.905 10.119 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.105 -15.535 13.197 1.00 0.00 H new ATOM 0 HH22 ARG A 50 6.558 -16.989 12.355 1.00 0.00 H new ATOM 805 N SER A 51 8.002 -8.775 6.846 1.00 0.00 N ATOM 806 CA SER A 51 7.756 -8.121 5.566 1.00 0.00 C ATOM 807 C SER A 51 7.507 -9.152 4.468 1.00 0.00 C ATOM 808 O SER A 51 8.240 -10.132 4.344 1.00 0.00 O ATOM 809 CB SER A 51 8.942 -7.232 5.187 1.00 0.00 C ATOM 810 OG SER A 51 10.169 -7.826 5.575 1.00 0.00 O ATOM 0 H SER A 51 8.910 -9.235 6.917 1.00 0.00 H new ATOM 0 HA SER A 51 6.865 -7.502 5.668 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.942 -7.060 4.111 1.00 0.00 H new ATOM 0 HB3 SER A 51 8.838 -6.258 5.666 1.00 0.00 H new ATOM 0 HG SER A 51 10.911 -7.239 5.320 1.00 0.00 H new ATOM 816 N GLY A 52 6.467 -8.921 3.673 1.00 0.00 N ATOM 817 CA GLY A 52 6.139 -9.837 2.597 1.00 0.00 C ATOM 818 C GLY A 52 5.703 -9.117 1.336 1.00 0.00 C ATOM 819 O GLY A 52 5.380 -7.930 1.371 1.00 0.00 O ATOM 0 H GLY A 52 5.846 -8.116 3.755 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.007 -10.458 2.375 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.343 -10.506 2.923 1.00 0.00 H new ATOM 823 N TYR A 53 5.695 -9.836 0.219 1.00 0.00 N ATOM 824 CA TYR A 53 5.300 -9.257 -1.060 1.00 0.00 C ATOM 825 C TYR A 53 3.794 -9.379 -1.270 1.00 0.00 C ATOM 826 O TYR A 53 3.224 -10.464 -1.150 1.00 0.00 O ATOM 827 CB TYR A 53 6.043 -9.945 -2.206 1.00 0.00 C ATOM 828 CG TYR A 53 7.538 -9.717 -2.182 1.00 0.00 C ATOM 829 CD1 TYR A 53 8.076 -8.476 -2.499 1.00 0.00 C ATOM 830 CD2 TYR A 53 8.412 -10.742 -1.842 1.00 0.00 C ATOM 831 CE1 TYR A 53 9.441 -8.263 -2.479 1.00 0.00 C ATOM 832 CE2 TYR A 53 9.778 -10.538 -1.818 1.00 0.00 C ATOM 833 CZ TYR A 53 10.287 -9.296 -2.137 1.00 0.00 C ATOM 834 OH TYR A 53 11.648 -9.089 -2.115 1.00 0.00 O ATOM 0 H TYR A 53 5.957 -10.821 0.173 1.00 0.00 H new ATOM 0 HA TYR A 53 5.563 -8.199 -1.048 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.847 -11.016 -2.164 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.644 -9.585 -3.154 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.416 -7.664 -2.766 1.00 0.00 H new ATOM 0 HD2 TYR A 53 8.016 -11.715 -1.592 1.00 0.00 H new ATOM 0 HE1 TYR A 53 9.843 -7.292 -2.730 1.00 0.00 H new ATOM 0 HE2 TYR A 53 10.443 -11.346 -1.551 1.00 0.00 H new ATOM 0 HH TYR A 53 12.101 -9.918 -1.853 1.00 0.00 H new ATOM 844 N ILE A 54 3.155 -8.257 -1.586 1.00 0.00 N ATOM 845 CA ILE A 54 1.716 -8.237 -1.816 1.00 0.00 C ATOM 846 C ILE A 54 1.364 -7.377 -3.024 1.00 0.00 C ATOM 847 O ILE A 54 2.052 -6.410 -3.351 1.00 0.00 O ATOM 848 CB ILE A 54 0.957 -7.708 -0.584 1.00 0.00 C ATOM 849 CG1 ILE A 54 1.282 -6.231 -0.353 1.00 0.00 C ATOM 850 CG2 ILE A 54 1.305 -8.532 0.646 1.00 0.00 C ATOM 851 CD1 ILE A 54 0.155 -5.459 0.296 1.00 0.00 C ATOM 0 H ILE A 54 3.611 -7.351 -1.688 1.00 0.00 H new ATOM 0 HA ILE A 54 1.412 -9.266 -2.006 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.113 -7.800 -0.768 1.00 0.00 H new ATOM 0 HG12 ILE A 54 2.171 -6.157 0.274 1.00 0.00 H new ATOM 0 HG13 ILE A 54 1.526 -5.767 -1.309 1.00 0.00 H new ATOM 0 HG21 ILE A 54 0.761 -8.146 1.508 1.00 0.00 H new ATOM 0 HG22 ILE A 54 1.027 -9.572 0.478 1.00 0.00 H new ATOM 0 HG23 ILE A 54 2.377 -8.469 0.835 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.455 -4.420 0.429 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -0.729 -5.502 -0.340 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.075 -5.898 1.267 1.00 0.00 H new ATOM 863 N PRO A 55 0.264 -7.733 -3.704 1.00 0.00 N ATOM 864 CA PRO A 55 -0.207 -7.005 -4.886 1.00 0.00 C ATOM 865 C PRO A 55 -0.751 -5.624 -4.538 1.00 0.00 C ATOM 866 O PRO A 55 -1.627 -5.489 -3.684 1.00 0.00 O ATOM 867 CB PRO A 55 -1.324 -7.898 -5.432 1.00 0.00 C ATOM 868 CG PRO A 55 -1.808 -8.664 -4.249 1.00 0.00 C ATOM 869 CD PRO A 55 -0.605 -8.874 -3.371 1.00 0.00 C ATOM 0 HA PRO A 55 0.597 -6.822 -5.599 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -2.124 -7.305 -5.874 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -0.953 -8.564 -6.211 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.586 -8.114 -3.720 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.241 -9.617 -4.552 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.874 -8.879 -2.315 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.116 -9.826 -3.580 1.00 0.00 H new ATOM 877 N SER A 56 -0.227 -4.601 -5.205 1.00 0.00 N ATOM 878 CA SER A 56 -0.658 -3.229 -4.963 1.00 0.00 C ATOM 879 C SER A 56 -2.150 -3.072 -5.240 1.00 0.00 C ATOM 880 O SER A 56 -2.751 -2.053 -4.903 1.00 0.00 O ATOM 881 CB SER A 56 0.140 -2.259 -5.837 1.00 0.00 C ATOM 882 OG SER A 56 -0.446 -0.969 -5.832 1.00 0.00 O ATOM 0 H SER A 56 0.497 -4.696 -5.917 1.00 0.00 H new ATOM 0 HA SER A 56 -0.474 -2.996 -3.914 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.166 -2.197 -5.474 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.185 -2.637 -6.858 1.00 0.00 H new ATOM 0 HG SER A 56 0.259 -0.290 -5.786 1.00 0.00 H new ATOM 888 N ASN A 57 -2.741 -4.090 -5.858 1.00 0.00 N ATOM 889 CA ASN A 57 -4.163 -4.065 -6.182 1.00 0.00 C ATOM 890 C ASN A 57 -5.010 -4.055 -4.913 1.00 0.00 C ATOM 891 O ASN A 57 -6.065 -3.421 -4.864 1.00 0.00 O ATOM 892 CB ASN A 57 -4.531 -5.274 -7.044 1.00 0.00 C ATOM 893 CG ASN A 57 -3.635 -5.412 -8.259 1.00 0.00 C ATOM 894 OD1 ASN A 57 -3.125 -4.422 -8.785 1.00 0.00 O ATOM 895 ND2 ASN A 57 -3.438 -6.645 -8.712 1.00 0.00 N ATOM 0 H ASN A 57 -2.258 -4.941 -6.144 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.367 -3.152 -6.741 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.464 -6.180 -6.442 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.568 -5.183 -7.369 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.844 -6.800 -9.527 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -3.881 -7.437 -8.245 1.00 0.00 H new ATOM 902 N ILE A 58 -4.541 -4.760 -3.889 1.00 0.00 N ATOM 903 CA ILE A 58 -5.254 -4.830 -2.620 1.00 0.00 C ATOM 904 C ILE A 58 -4.859 -3.678 -1.702 1.00 0.00 C ATOM 905 O ILE A 58 -5.090 -3.725 -0.493 1.00 0.00 O ATOM 906 CB ILE A 58 -4.986 -6.163 -1.896 1.00 0.00 C ATOM 907 CG1 ILE A 58 -3.516 -6.257 -1.483 1.00 0.00 C ATOM 908 CG2 ILE A 58 -5.367 -7.336 -2.788 1.00 0.00 C ATOM 909 CD1 ILE A 58 -3.286 -7.117 -0.259 1.00 0.00 C ATOM 0 H ILE A 58 -3.670 -5.291 -3.914 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.317 -4.759 -2.852 1.00 0.00 H new ATOM 0 HB ILE A 58 -5.600 -6.201 -0.996 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.938 -6.661 -2.315 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.137 -5.254 -1.289 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -5.172 -8.271 -2.263 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -6.426 -7.274 -3.038 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -4.776 -7.304 -3.703 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -2.222 -7.138 -0.024 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -3.836 -6.702 0.586 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -3.634 -8.131 -0.456 1.00 0.00 H new ATOM 921 N LEU A 59 -4.263 -2.643 -2.285 1.00 0.00 N ATOM 922 CA LEU A 59 -3.836 -1.477 -1.520 1.00 0.00 C ATOM 923 C LEU A 59 -4.523 -0.213 -2.027 1.00 0.00 C ATOM 924 O LEU A 59 -4.976 -0.157 -3.170 1.00 0.00 O ATOM 925 CB LEU A 59 -2.317 -1.314 -1.605 1.00 0.00 C ATOM 926 CG LEU A 59 -1.498 -2.140 -0.612 1.00 0.00 C ATOM 927 CD1 LEU A 59 -0.016 -2.056 -0.944 1.00 0.00 C ATOM 928 CD2 LEU A 59 -1.755 -1.670 0.812 1.00 0.00 C ATOM 0 H LEU A 59 -4.065 -2.588 -3.284 1.00 0.00 H new ATOM 0 HA LEU A 59 -4.121 -1.632 -0.479 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -1.999 -1.576 -2.614 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -2.076 -0.261 -1.458 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.809 -3.182 -0.691 1.00 0.00 H new ATOM 0 HD11 LEU A 59 0.552 -2.650 -0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 59 0.154 -2.441 -1.949 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.310 -1.017 -0.893 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -1.164 -2.269 1.505 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.472 -0.622 0.906 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -2.813 -1.782 1.047 1.00 0.00 H new ATOM 940 N GLU A 60 -4.595 0.801 -1.169 1.00 0.00 N ATOM 941 CA GLU A 60 -5.225 2.064 -1.532 1.00 0.00 C ATOM 942 C GLU A 60 -4.584 3.228 -0.781 1.00 0.00 C ATOM 943 O GLU A 60 -3.919 3.049 0.240 1.00 0.00 O ATOM 944 CB GLU A 60 -6.725 2.016 -1.233 1.00 0.00 C ATOM 945 CG GLU A 60 -7.560 1.493 -2.390 1.00 0.00 C ATOM 946 CD GLU A 60 -7.798 2.543 -3.458 1.00 0.00 C ATOM 947 OE1 GLU A 60 -8.589 3.477 -3.207 1.00 0.00 O ATOM 948 OE2 GLU A 60 -7.193 2.431 -4.545 1.00 0.00 O ATOM 0 H GLU A 60 -4.225 0.771 -0.219 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.079 2.219 -2.601 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -6.893 1.385 -0.360 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.067 3.018 -0.973 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -7.059 0.634 -2.836 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.520 1.141 -2.011 1.00 0.00 H new ATOM 955 N PRO A 61 -4.786 4.449 -1.299 1.00 0.00 N ATOM 956 CA PRO A 61 -4.236 5.665 -0.694 1.00 0.00 C ATOM 957 C PRO A 61 -4.907 6.009 0.632 1.00 0.00 C ATOM 958 O PRO A 61 -5.953 6.659 0.660 1.00 0.00 O ATOM 959 CB PRO A 61 -4.531 6.745 -1.738 1.00 0.00 C ATOM 960 CG PRO A 61 -5.710 6.232 -2.490 1.00 0.00 C ATOM 961 CD PRO A 61 -5.568 4.735 -2.513 1.00 0.00 C ATOM 0 HA PRO A 61 -3.177 5.559 -0.457 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.749 7.703 -1.266 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.678 6.901 -2.398 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -6.641 6.528 -2.006 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.734 6.637 -3.502 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.538 4.239 -2.492 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -5.054 4.394 -3.412 1.00 0.00 H new