USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 435 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 38 LYS NZ :NH3+ 162:sc= -0.0222 (180deg=-0.382) USER MOD Set 1.2: A 42 MET CE :methyl 136:sc= -0.173 (180deg=-0.666) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 132:sc= -4.64! USER MOD Single : A 17 SER OG : rot 67:sc= 1.3 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0477) USER MOD Single : A 27 HIS : no HD1:sc= -0.189 X(o=-0.19,f=-0.0074) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 158:sc= -0.0855 (180deg=-0.652) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.626 F(o=-4.6!,f=-0.63) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.161 F(o=-0.8,f=-0.16) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -157:sc= 0.00472 (180deg=-0.443) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.335 F(o=-2.1,f=-0.34) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 172:sc= -0.0303 (180deg=-0.0788) USER MOD Single : A 60 LYS NZ :NH3+ 163:sc= -0.0432 (180deg=-0.415) USER MOD Single : A 62 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0947) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 8 0.978 0.749 0.099 1.00 0.00 N ATOM 86 CA PRO A 8 0.994 1.871 1.096 1.00 0.00 C ATOM 87 C PRO A 8 0.542 3.201 0.441 1.00 0.00 C ATOM 88 O PRO A 8 0.088 3.167 -0.685 1.00 0.00 O ATOM 89 CB PRO A 8 2.452 1.864 1.600 1.00 0.00 C ATOM 90 CG PRO A 8 3.237 1.335 0.397 1.00 0.00 C ATOM 91 CD PRO A 8 2.356 0.204 -0.113 1.00 0.00 C ATOM 0 HA PRO A 8 0.294 1.755 1.924 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.783 2.862 1.889 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.573 1.223 2.473 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.384 2.105 -0.360 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.226 0.978 0.685 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.548 -0.019 -1.163 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.518 -0.719 0.443 1.00 0.00 H new ATOM 99 N PRO A 9 0.650 4.321 1.135 1.00 0.00 N ATOM 100 CA PRO A 9 0.577 5.688 0.526 1.00 0.00 C ATOM 101 C PRO A 9 1.031 5.864 -0.941 1.00 0.00 C ATOM 102 O PRO A 9 1.618 4.984 -1.542 1.00 0.00 O ATOM 103 CB PRO A 9 1.363 6.526 1.522 1.00 0.00 C ATOM 104 CG PRO A 9 0.846 5.944 2.863 1.00 0.00 C ATOM 105 CD PRO A 9 0.856 4.417 2.617 1.00 0.00 C ATOM 0 HA PRO A 9 -0.462 5.987 0.390 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.440 6.404 1.406 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.151 7.591 1.424 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.491 6.221 3.697 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.154 6.307 3.100 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.798 3.963 2.925 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.063 3.913 3.170 1.00 0.00 H new ATOM 113 N SER A 10 0.752 7.031 -1.464 1.00 0.00 N ATOM 114 CA SER A 10 1.107 7.364 -2.881 1.00 0.00 C ATOM 115 C SER A 10 2.208 8.422 -3.077 1.00 0.00 C ATOM 116 O SER A 10 3.177 8.193 -3.772 1.00 0.00 O ATOM 117 CB SER A 10 -0.203 7.826 -3.565 1.00 0.00 C ATOM 118 OG SER A 10 0.164 8.193 -4.890 1.00 0.00 O ATOM 0 H SER A 10 0.283 7.783 -0.959 1.00 0.00 H new ATOM 0 HA SER A 10 1.539 6.467 -3.324 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.945 7.027 -3.571 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.646 8.668 -3.034 1.00 0.00 H new ATOM 0 HG SER A 10 -0.630 8.495 -5.378 1.00 0.00 H new ATOM 124 N ALA A 11 1.977 9.530 -2.431 1.00 0.00 N ATOM 125 CA ALA A 11 2.841 10.761 -2.430 1.00 0.00 C ATOM 126 C ALA A 11 1.780 11.806 -2.052 1.00 0.00 C ATOM 127 O ALA A 11 1.939 12.691 -1.234 1.00 0.00 O ATOM 128 CB ALA A 11 3.347 11.085 -3.821 1.00 0.00 C ATOM 0 H ALA A 11 1.147 9.643 -1.849 1.00 0.00 H new ATOM 0 HA ALA A 11 3.723 10.690 -1.793 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.968 11.980 -3.783 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.938 10.250 -4.197 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.500 11.259 -4.485 1.00 0.00 H new ATOM 134 N PHE A 12 0.694 11.585 -2.738 1.00 0.00 N ATOM 135 CA PHE A 12 -0.551 12.355 -2.659 1.00 0.00 C ATOM 136 C PHE A 12 -1.253 11.947 -1.375 1.00 0.00 C ATOM 137 O PHE A 12 -1.890 12.766 -0.751 1.00 0.00 O ATOM 138 CB PHE A 12 -1.404 11.983 -3.858 1.00 0.00 C ATOM 139 CG PHE A 12 -2.843 12.447 -3.627 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.198 13.778 -3.725 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.790 11.517 -3.310 1.00 0.00 C ATOM 142 CE1 PHE A 12 -4.504 14.160 -3.501 1.00 0.00 C ATOM 143 CE2 PHE A 12 -5.087 11.893 -3.087 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.449 13.218 -3.181 1.00 0.00 C ATOM 0 H PHE A 12 0.634 10.821 -3.412 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.370 13.430 -2.660 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.003 12.445 -4.760 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.379 10.905 -4.014 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.454 14.519 -3.977 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.514 10.476 -3.234 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.783 15.201 -3.577 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.828 11.149 -2.837 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.472 13.515 -3.004 1.00 0.00 H new ATOM 154 N PHE A 13 -1.104 10.699 -1.014 1.00 0.00 N ATOM 155 CA PHE A 13 -1.772 10.207 0.220 1.00 0.00 C ATOM 156 C PHE A 13 -1.255 10.950 1.454 1.00 0.00 C ATOM 157 O PHE A 13 -2.001 11.201 2.374 1.00 0.00 O ATOM 158 CB PHE A 13 -1.501 8.706 0.371 1.00 0.00 C ATOM 159 CG PHE A 13 -2.561 8.098 1.304 1.00 0.00 C ATOM 160 CD1 PHE A 13 -3.800 7.753 0.794 1.00 0.00 C ATOM 161 CD2 PHE A 13 -2.306 7.894 2.647 1.00 0.00 C ATOM 162 CE1 PHE A 13 -4.768 7.213 1.610 1.00 0.00 C ATOM 163 CE2 PHE A 13 -3.277 7.353 3.465 1.00 0.00 C ATOM 164 CZ PHE A 13 -4.509 7.012 2.947 1.00 0.00 C ATOM 0 H PHE A 13 -0.552 10.006 -1.519 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.844 10.388 0.137 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.532 8.218 -0.603 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.503 8.543 0.778 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.010 7.909 -0.254 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.343 8.159 3.058 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.731 6.947 1.201 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.072 7.196 4.514 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.268 6.589 3.588 1.00 0.00 H new ATOM 174 N LEU A 14 0.005 11.293 1.428 1.00 0.00 N ATOM 175 CA LEU A 14 0.629 12.011 2.574 1.00 0.00 C ATOM 176 C LEU A 14 -0.036 13.357 2.853 1.00 0.00 C ATOM 177 O LEU A 14 -0.653 13.569 3.885 1.00 0.00 O ATOM 178 CB LEU A 14 2.136 12.256 2.282 1.00 0.00 C ATOM 179 CG LEU A 14 3.052 10.988 2.190 1.00 0.00 C ATOM 180 CD1 LEU A 14 3.080 10.207 3.505 1.00 0.00 C ATOM 181 CD2 LEU A 14 2.626 10.042 1.063 1.00 0.00 C ATOM 0 H LEU A 14 0.636 11.103 0.650 1.00 0.00 H new ATOM 0 HA LEU A 14 0.499 11.379 3.453 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.216 12.802 1.342 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.532 12.906 3.062 1.00 0.00 H new ATOM 0 HG LEU A 14 4.051 11.365 1.974 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.727 9.336 3.397 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.463 10.847 4.300 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.071 9.881 3.756 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.292 9.179 1.041 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.603 9.707 1.236 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.679 10.566 0.109 1.00 0.00 H new ATOM 193 N PHE A 15 0.102 14.230 1.891 1.00 0.00 N ATOM 194 CA PHE A 15 -0.488 15.578 2.047 1.00 0.00 C ATOM 195 C PHE A 15 -2.030 15.456 2.070 1.00 0.00 C ATOM 196 O PHE A 15 -2.670 16.202 2.781 1.00 0.00 O ATOM 197 CB PHE A 15 0.175 16.414 0.883 1.00 0.00 C ATOM 198 CG PHE A 15 -0.722 17.001 -0.188 1.00 0.00 C ATOM 199 CD1 PHE A 15 -1.397 16.159 -1.036 1.00 0.00 C ATOM 200 CD2 PHE A 15 -0.831 18.373 -0.339 1.00 0.00 C ATOM 201 CE1 PHE A 15 -2.170 16.680 -2.026 1.00 0.00 C ATOM 202 CE2 PHE A 15 -1.614 18.892 -1.344 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.286 18.041 -2.191 1.00 0.00 C ATOM 0 H PHE A 15 0.595 14.064 1.013 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.286 16.099 2.983 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.728 17.235 1.339 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.905 15.773 0.389 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.315 15.089 -0.918 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.302 19.035 0.331 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.700 16.016 -2.692 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.701 19.961 -1.467 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.903 18.440 -2.983 1.00 0.00 H new ATOM 213 N CYS A 16 -2.592 14.537 1.316 1.00 0.00 N ATOM 214 CA CYS A 16 -4.082 14.355 1.305 1.00 0.00 C ATOM 215 C CYS A 16 -4.592 13.953 2.699 1.00 0.00 C ATOM 216 O CYS A 16 -5.595 14.473 3.134 1.00 0.00 O ATOM 217 CB CYS A 16 -4.522 13.238 0.328 1.00 0.00 C ATOM 218 SG CYS A 16 -6.276 12.776 0.359 1.00 0.00 S ATOM 0 H CYS A 16 -2.079 13.902 0.704 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.500 15.312 0.991 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.271 13.553 -0.685 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.931 12.347 0.541 1.00 0.00 H new ATOM 0 HG CYS A 16 -6.735 12.735 -0.856 1.00 0.00 H new ATOM 223 N SER A 17 -3.917 13.052 3.374 1.00 0.00 N ATOM 224 CA SER A 17 -4.373 12.627 4.733 1.00 0.00 C ATOM 225 C SER A 17 -4.516 13.828 5.668 1.00 0.00 C ATOM 226 O SER A 17 -5.539 14.019 6.296 1.00 0.00 O ATOM 227 CB SER A 17 -3.361 11.632 5.338 1.00 0.00 C ATOM 228 OG SER A 17 -3.443 10.489 4.501 1.00 0.00 O ATOM 0 H SER A 17 -3.069 12.593 3.040 1.00 0.00 H new ATOM 0 HA SER A 17 -5.347 12.150 4.627 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.353 12.047 5.346 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.613 11.387 6.370 1.00 0.00 H new ATOM 0 HG SER A 17 -3.108 10.713 3.608 1.00 0.00 H new ATOM 234 N GLU A 18 -3.458 14.595 5.709 1.00 0.00 N ATOM 235 CA GLU A 18 -3.411 15.811 6.564 1.00 0.00 C ATOM 236 C GLU A 18 -4.501 16.827 6.157 1.00 0.00 C ATOM 237 O GLU A 18 -4.961 17.617 6.960 1.00 0.00 O ATOM 238 CB GLU A 18 -2.004 16.391 6.415 1.00 0.00 C ATOM 239 CG GLU A 18 -1.845 17.611 7.341 1.00 0.00 C ATOM 240 CD GLU A 18 -0.388 18.116 7.307 1.00 0.00 C ATOM 241 OE1 GLU A 18 0.462 17.363 7.760 1.00 0.00 O ATOM 242 OE2 GLU A 18 -0.205 19.223 6.828 1.00 0.00 O ATOM 0 H GLU A 18 -2.608 14.423 5.173 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.615 15.567 7.607 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -1.260 15.634 6.664 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.828 16.683 5.380 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.521 18.406 7.027 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.121 17.342 8.361 1.00 0.00 H new ATOM 249 N TYR A 19 -4.872 16.754 4.905 1.00 0.00 N ATOM 250 CA TYR A 19 -5.911 17.658 4.324 1.00 0.00 C ATOM 251 C TYR A 19 -7.368 17.233 4.513 1.00 0.00 C ATOM 252 O TYR A 19 -8.183 18.067 4.841 1.00 0.00 O ATOM 253 CB TYR A 19 -5.651 17.795 2.820 1.00 0.00 C ATOM 254 CG TYR A 19 -4.718 18.967 2.520 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.489 19.026 3.146 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.074 19.968 1.642 1.00 0.00 C ATOM 257 CE1 TYR A 19 -2.625 20.065 2.902 1.00 0.00 C ATOM 258 CE2 TYR A 19 -4.210 21.009 1.398 1.00 0.00 C ATOM 259 CZ TYR A 19 -2.980 21.069 2.025 1.00 0.00 C ATOM 260 OH TYR A 19 -2.117 22.113 1.777 1.00 0.00 O ATOM 0 H TYR A 19 -4.485 16.084 4.240 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.808 18.592 4.876 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.213 16.872 2.440 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.597 17.938 2.297 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.204 18.246 3.836 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.032 19.934 1.145 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.666 20.096 3.398 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.496 21.789 0.708 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.526 22.730 1.134 1.00 0.00 H new ATOM 270 N ARG A 20 -7.652 15.976 4.294 1.00 0.00 N ATOM 271 CA ARG A 20 -9.033 15.421 4.431 1.00 0.00 C ATOM 272 C ARG A 20 -9.895 16.208 5.449 1.00 0.00 C ATOM 273 O ARG A 20 -10.835 16.841 5.021 1.00 0.00 O ATOM 274 CB ARG A 20 -8.907 13.905 4.814 1.00 0.00 C ATOM 275 CG ARG A 20 -10.321 13.281 4.846 1.00 0.00 C ATOM 276 CD ARG A 20 -10.314 11.906 5.521 1.00 0.00 C ATOM 277 NE ARG A 20 -9.966 12.119 6.959 1.00 0.00 N ATOM 278 CZ ARG A 20 -10.843 11.890 7.902 1.00 0.00 C ATOM 279 NH1 ARG A 20 -11.570 10.807 7.861 1.00 0.00 N ATOM 280 NH2 ARG A 20 -10.962 12.766 8.861 1.00 0.00 N ATOM 0 H ARG A 20 -6.956 15.285 4.015 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.558 15.523 3.481 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.280 13.384 4.090 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.426 13.800 5.786 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.001 13.946 5.379 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.701 13.186 3.829 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.289 11.427 5.428 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.589 11.247 5.044 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.033 12.447 7.208 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.453 10.143 7.096 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.255 10.625 8.594 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.379 13.603 8.862 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.638 12.614 9.610 1.00 0.00 H new ATOM 294 N PRO A 21 -9.584 16.195 6.729 1.00 0.00 N ATOM 295 CA PRO A 21 -10.418 16.856 7.776 1.00 0.00 C ATOM 296 C PRO A 21 -10.444 18.388 7.606 1.00 0.00 C ATOM 297 O PRO A 21 -11.405 19.048 7.946 1.00 0.00 O ATOM 298 CB PRO A 21 -9.775 16.405 9.077 1.00 0.00 C ATOM 299 CG PRO A 21 -8.285 16.320 8.683 1.00 0.00 C ATOM 300 CD PRO A 21 -8.377 15.570 7.352 1.00 0.00 C ATOM 0 HA PRO A 21 -11.471 16.579 7.727 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.944 17.117 9.885 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -10.164 15.444 9.413 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.831 17.305 8.571 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.693 15.779 9.421 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.484 15.709 6.742 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.501 14.497 7.496 1.00 0.00 H new ATOM 308 N LYS A 22 -9.355 18.878 7.077 1.00 0.00 N ATOM 309 CA LYS A 22 -9.147 20.335 6.821 1.00 0.00 C ATOM 310 C LYS A 22 -9.982 20.861 5.636 1.00 0.00 C ATOM 311 O LYS A 22 -10.418 21.997 5.650 1.00 0.00 O ATOM 312 CB LYS A 22 -7.644 20.570 6.531 1.00 0.00 C ATOM 313 CG LYS A 22 -7.078 21.780 7.306 1.00 0.00 C ATOM 314 CD LYS A 22 -6.834 21.376 8.778 1.00 0.00 C ATOM 315 CE LYS A 22 -6.172 22.545 9.524 1.00 0.00 C ATOM 316 NZ LYS A 22 -5.792 22.112 10.897 1.00 0.00 N ATOM 0 H LYS A 22 -8.563 18.298 6.799 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.474 20.880 7.707 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.081 19.676 6.797 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.503 20.728 5.462 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.146 22.115 6.850 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.776 22.616 7.257 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.778 21.113 9.256 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.196 20.493 8.824 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.289 22.882 8.981 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.857 23.391 9.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.344 22.905 11.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.643 21.811 11.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.123 21.318 10.838 1.00 0.00 H new ATOM 330 N ILE A 23 -10.203 20.024 4.650 1.00 0.00 N ATOM 331 CA ILE A 23 -10.985 20.448 3.454 1.00 0.00 C ATOM 332 C ILE A 23 -12.418 20.216 3.839 1.00 0.00 C ATOM 333 O ILE A 23 -13.259 21.068 3.682 1.00 0.00 O ATOM 334 CB ILE A 23 -10.633 19.575 2.240 1.00 0.00 C ATOM 335 CG1 ILE A 23 -9.113 19.598 1.972 1.00 0.00 C ATOM 336 CG2 ILE A 23 -11.359 20.158 0.999 1.00 0.00 C ATOM 337 CD1 ILE A 23 -8.790 18.543 0.904 1.00 0.00 C ATOM 0 H ILE A 23 -9.871 19.060 4.626 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.779 21.482 3.178 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.941 18.548 2.436 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.803 20.587 1.634 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.563 19.388 2.890 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.124 19.554 0.123 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -12.436 20.147 1.169 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.028 21.183 0.832 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.719 18.546 0.702 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.089 17.558 1.263 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.332 18.775 -0.013 1.00 0.00 H new ATOM 349 N LYS A 24 -12.625 19.039 4.342 1.00 0.00 N ATOM 350 CA LYS A 24 -13.950 18.563 4.807 1.00 0.00 C ATOM 351 C LYS A 24 -14.495 19.571 5.831 1.00 0.00 C ATOM 352 O LYS A 24 -15.681 19.828 5.907 1.00 0.00 O ATOM 353 CB LYS A 24 -13.692 17.194 5.399 1.00 0.00 C ATOM 354 CG LYS A 24 -15.016 16.484 5.768 1.00 0.00 C ATOM 355 CD LYS A 24 -14.748 15.111 6.435 1.00 0.00 C ATOM 356 CE LYS A 24 -13.825 14.214 5.573 1.00 0.00 C ATOM 357 NZ LYS A 24 -14.348 14.043 4.185 1.00 0.00 N ATOM 0 H LYS A 24 -11.884 18.348 4.456 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.700 18.486 4.020 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -13.137 16.585 4.685 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.069 17.291 6.288 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.593 17.114 6.445 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.619 16.344 4.871 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -14.292 15.266 7.413 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -15.696 14.599 6.603 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.828 14.652 5.533 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.725 13.237 6.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.778 13.332 3.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -15.339 13.728 4.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -14.292 14.950 3.679 1.00 0.00 H new ATOM 371 N GLY A 25 -13.564 20.101 6.583 1.00 0.00 N ATOM 372 CA GLY A 25 -13.872 21.100 7.641 1.00 0.00 C ATOM 373 C GLY A 25 -14.458 22.371 7.020 1.00 0.00 C ATOM 374 O GLY A 25 -15.500 22.848 7.426 1.00 0.00 O ATOM 0 H GLY A 25 -12.573 19.872 6.501 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.579 20.677 8.355 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.966 21.343 8.196 1.00 0.00 H new ATOM 378 N GLU A 26 -13.741 22.870 6.047 1.00 0.00 N ATOM 379 CA GLU A 26 -14.142 24.105 5.310 1.00 0.00 C ATOM 380 C GLU A 26 -15.427 23.897 4.490 1.00 0.00 C ATOM 381 O GLU A 26 -16.352 24.687 4.527 1.00 0.00 O ATOM 382 CB GLU A 26 -12.997 24.490 4.364 1.00 0.00 C ATOM 383 CG GLU A 26 -11.706 24.800 5.150 1.00 0.00 C ATOM 384 CD GLU A 26 -11.626 26.303 5.471 1.00 0.00 C ATOM 385 OE1 GLU A 26 -12.476 26.759 6.216 1.00 0.00 O ATOM 386 OE2 GLU A 26 -10.711 26.914 4.946 1.00 0.00 O ATOM 0 H GLU A 26 -12.866 22.458 5.723 1.00 0.00 H new ATOM 0 HA GLU A 26 -14.341 24.893 6.036 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.812 23.677 3.662 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.285 25.360 3.775 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -11.687 24.222 6.074 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -10.836 24.499 4.567 1.00 0.00 H new ATOM 393 N HIS A 27 -15.397 22.806 3.774 1.00 0.00 N ATOM 394 CA HIS A 27 -16.490 22.351 2.875 1.00 0.00 C ATOM 395 C HIS A 27 -16.984 20.944 3.281 1.00 0.00 C ATOM 396 O HIS A 27 -16.629 19.957 2.662 1.00 0.00 O ATOM 397 CB HIS A 27 -15.932 22.341 1.435 1.00 0.00 C ATOM 398 CG HIS A 27 -15.070 23.590 1.210 1.00 0.00 C ATOM 399 ND1 HIS A 27 -15.517 24.799 1.119 1.00 0.00 N ATOM 400 CD2 HIS A 27 -13.696 23.718 1.074 1.00 0.00 C ATOM 401 CE1 HIS A 27 -14.528 25.613 0.939 1.00 0.00 C ATOM 402 NE2 HIS A 27 -13.377 24.986 0.906 1.00 0.00 N ATOM 0 H HIS A 27 -14.599 22.171 3.781 1.00 0.00 H new ATOM 0 HA HIS A 27 -17.345 23.023 2.947 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -15.338 21.442 1.270 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -16.751 22.318 0.717 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.991 22.900 1.102 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -14.637 26.682 0.829 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.448 25.387 0.779 1.00 0.00 H new ATOM 410 N PRO A 28 -17.791 20.880 4.313 1.00 0.00 N ATOM 411 CA PRO A 28 -18.580 19.663 4.662 1.00 0.00 C ATOM 412 C PRO A 28 -19.818 19.623 3.736 1.00 0.00 C ATOM 413 O PRO A 28 -20.942 19.466 4.174 1.00 0.00 O ATOM 414 CB PRO A 28 -18.881 19.878 6.144 1.00 0.00 C ATOM 415 CG PRO A 28 -19.121 21.411 6.198 1.00 0.00 C ATOM 416 CD PRO A 28 -18.021 21.989 5.279 1.00 0.00 C ATOM 0 HA PRO A 28 -18.094 18.698 4.519 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -19.756 19.315 6.470 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -18.050 19.571 6.779 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -20.118 21.673 5.842 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -19.035 21.794 7.215 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -18.348 22.901 4.779 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.117 22.237 5.835 1.00 0.00 H new ATOM 424 N GLY A 29 -19.530 19.771 2.465 1.00 0.00 N ATOM 425 CA GLY A 29 -20.548 19.770 1.382 1.00 0.00 C ATOM 426 C GLY A 29 -20.188 18.766 0.283 1.00 0.00 C ATOM 427 O GLY A 29 -21.062 18.306 -0.429 1.00 0.00 O ATOM 0 H GLY A 29 -18.577 19.899 2.125 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -21.525 19.523 1.798 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.628 20.769 0.953 1.00 0.00 H new ATOM 431 N LEU A 30 -18.917 18.452 0.174 1.00 0.00 N ATOM 432 CA LEU A 30 -18.454 17.488 -0.862 1.00 0.00 C ATOM 433 C LEU A 30 -18.364 16.059 -0.289 1.00 0.00 C ATOM 434 O LEU A 30 -18.686 15.820 0.857 1.00 0.00 O ATOM 435 CB LEU A 30 -17.042 17.891 -1.399 1.00 0.00 C ATOM 436 CG LEU A 30 -16.433 19.213 -0.864 1.00 0.00 C ATOM 437 CD1 LEU A 30 -14.961 19.285 -1.341 1.00 0.00 C ATOM 438 CD2 LEU A 30 -17.167 20.422 -1.467 1.00 0.00 C ATOM 0 H LEU A 30 -18.178 18.829 0.767 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.182 17.512 -1.673 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.349 17.082 -1.169 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -17.101 17.961 -2.485 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.516 19.233 0.223 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -14.506 20.207 -0.979 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -14.410 18.430 -0.950 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -14.930 19.269 -2.430 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -16.729 21.343 -1.082 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.072 20.401 -2.553 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -18.221 20.381 -1.194 1.00 0.00 H new ATOM 450 N SER A 31 -17.919 15.163 -1.135 1.00 0.00 N ATOM 451 CA SER A 31 -17.758 13.722 -0.782 1.00 0.00 C ATOM 452 C SER A 31 -16.280 13.332 -0.787 1.00 0.00 C ATOM 453 O SER A 31 -15.422 14.134 -1.087 1.00 0.00 O ATOM 454 CB SER A 31 -18.504 12.864 -1.806 1.00 0.00 C ATOM 455 OG SER A 31 -19.861 13.260 -1.681 1.00 0.00 O ATOM 0 H SER A 31 -17.651 15.384 -2.094 1.00 0.00 H new ATOM 0 HA SER A 31 -18.166 13.558 0.215 1.00 0.00 H new ATOM 0 HB2 SER A 31 -18.131 13.037 -2.816 1.00 0.00 H new ATOM 0 HB3 SER A 31 -18.380 11.801 -1.599 1.00 0.00 H new ATOM 0 HG SER A 31 -20.410 12.751 -2.313 1.00 0.00 H new ATOM 461 N ILE A 32 -16.015 12.093 -0.463 1.00 0.00 N ATOM 462 CA ILE A 32 -14.606 11.591 -0.434 1.00 0.00 C ATOM 463 C ILE A 32 -14.009 11.513 -1.847 1.00 0.00 C ATOM 464 O ILE A 32 -12.853 11.189 -2.033 1.00 0.00 O ATOM 465 CB ILE A 32 -14.637 10.214 0.244 1.00 0.00 C ATOM 466 CG1 ILE A 32 -13.201 9.674 0.515 1.00 0.00 C ATOM 467 CG2 ILE A 32 -15.414 9.182 -0.628 1.00 0.00 C ATOM 468 CD1 ILE A 32 -12.361 10.643 1.396 1.00 0.00 C ATOM 0 H ILE A 32 -16.721 11.400 -0.215 1.00 0.00 H new ATOM 0 HA ILE A 32 -13.965 12.275 0.122 1.00 0.00 H new ATOM 0 HB ILE A 32 -15.148 10.343 1.198 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -13.267 8.704 1.008 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -12.690 9.515 -0.435 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -15.422 8.214 -0.126 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -16.439 9.525 -0.771 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -14.926 9.084 -1.597 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -11.369 10.221 1.556 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -12.269 11.605 0.893 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -12.856 10.782 2.357 1.00 0.00 H new ATOM 480 N GLY A 33 -14.846 11.823 -2.791 1.00 0.00 N ATOM 481 CA GLY A 33 -14.444 11.809 -4.235 1.00 0.00 C ATOM 482 C GLY A 33 -14.261 13.248 -4.726 1.00 0.00 C ATOM 483 O GLY A 33 -13.755 13.472 -5.806 1.00 0.00 O ATOM 0 H GLY A 33 -15.816 12.093 -2.626 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.517 11.250 -4.360 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.204 11.304 -4.831 1.00 0.00 H new ATOM 487 N ASP A 34 -14.665 14.182 -3.903 1.00 0.00 N ATOM 488 CA ASP A 34 -14.568 15.630 -4.222 1.00 0.00 C ATOM 489 C ASP A 34 -13.418 16.208 -3.422 1.00 0.00 C ATOM 490 O ASP A 34 -12.665 17.016 -3.912 1.00 0.00 O ATOM 491 CB ASP A 34 -15.879 16.291 -3.832 1.00 0.00 C ATOM 492 CG ASP A 34 -17.043 15.833 -4.727 1.00 0.00 C ATOM 493 OD1 ASP A 34 -17.331 14.647 -4.690 1.00 0.00 O ATOM 494 OD2 ASP A 34 -17.583 16.697 -5.396 1.00 0.00 O ATOM 0 H ASP A 34 -15.073 13.987 -2.989 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.388 15.798 -5.284 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.108 16.058 -2.792 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.774 17.374 -3.900 1.00 0.00 H new ATOM 499 N VAL A 35 -13.319 15.767 -2.205 1.00 0.00 N ATOM 500 CA VAL A 35 -12.245 16.220 -1.281 1.00 0.00 C ATOM 501 C VAL A 35 -10.941 15.591 -1.772 1.00 0.00 C ATOM 502 O VAL A 35 -9.875 16.139 -1.581 1.00 0.00 O ATOM 503 CB VAL A 35 -12.606 15.723 0.137 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.446 15.947 1.125 1.00 0.00 C ATOM 505 CG2 VAL A 35 -13.852 16.453 0.682 1.00 0.00 C ATOM 0 H VAL A 35 -13.960 15.087 -1.797 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.138 17.304 -1.255 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.810 14.656 0.050 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.734 15.586 2.112 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.566 15.403 0.782 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.216 17.011 1.181 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -14.083 16.083 1.681 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.655 17.524 0.728 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.700 16.268 0.022 1.00 0.00 H new ATOM 515 N ALA A 36 -11.098 14.463 -2.416 1.00 0.00 N ATOM 516 CA ALA A 36 -9.949 13.698 -2.950 1.00 0.00 C ATOM 517 C ALA A 36 -9.627 14.126 -4.358 1.00 0.00 C ATOM 518 O ALA A 36 -8.468 14.177 -4.713 1.00 0.00 O ATOM 519 CB ALA A 36 -10.300 12.228 -2.928 1.00 0.00 C ATOM 0 H ALA A 36 -12.006 14.034 -2.595 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.071 13.887 -2.332 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.464 11.648 -3.319 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.509 11.919 -1.904 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.181 12.055 -3.546 1.00 0.00 H new ATOM 525 N LYS A 37 -10.641 14.418 -5.127 1.00 0.00 N ATOM 526 CA LYS A 37 -10.370 14.849 -6.514 1.00 0.00 C ATOM 527 C LYS A 37 -9.920 16.314 -6.508 1.00 0.00 C ATOM 528 O LYS A 37 -9.055 16.684 -7.272 1.00 0.00 O ATOM 529 CB LYS A 37 -11.653 14.657 -7.320 1.00 0.00 C ATOM 530 CG LYS A 37 -11.394 15.058 -8.757 1.00 0.00 C ATOM 531 CD LYS A 37 -12.550 14.561 -9.641 1.00 0.00 C ATOM 532 CE LYS A 37 -12.253 14.895 -11.114 1.00 0.00 C ATOM 533 NZ LYS A 37 -10.980 14.248 -11.544 1.00 0.00 N ATOM 0 H LYS A 37 -11.624 14.376 -4.856 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.572 14.261 -6.967 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.977 13.617 -7.271 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.457 15.261 -6.899 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.303 16.142 -8.833 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.450 14.634 -9.100 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.677 13.485 -9.520 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.485 15.029 -9.333 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.074 14.553 -11.744 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.181 15.975 -11.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.970 14.155 -12.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.174 14.832 -11.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.906 13.305 -11.111 1.00 0.00 H new ATOM 547 N LYS A 38 -10.505 17.104 -5.640 1.00 0.00 N ATOM 548 CA LYS A 38 -10.141 18.545 -5.559 1.00 0.00 C ATOM 549 C LYS A 38 -8.686 18.633 -5.137 1.00 0.00 C ATOM 550 O LYS A 38 -7.883 19.228 -5.826 1.00 0.00 O ATOM 551 CB LYS A 38 -11.035 19.256 -4.518 1.00 0.00 C ATOM 552 CG LYS A 38 -10.774 20.779 -4.501 1.00 0.00 C ATOM 553 CD LYS A 38 -11.333 21.409 -5.797 1.00 0.00 C ATOM 554 CE LYS A 38 -11.081 22.921 -5.799 1.00 0.00 C ATOM 555 NZ LYS A 38 -9.616 23.198 -5.804 1.00 0.00 N ATOM 0 H LYS A 38 -11.224 16.805 -4.981 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.287 19.029 -6.525 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.084 19.067 -4.747 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.845 18.841 -3.528 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -11.248 21.231 -3.630 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.705 20.975 -4.420 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -10.859 20.952 -6.666 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.402 21.211 -5.875 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.547 23.374 -6.674 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.542 23.375 -4.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -9.449 24.178 -6.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.234 23.063 -4.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.142 22.546 -6.461 1.00 0.00 H new ATOM 569 N LEU A 39 -8.359 18.024 -4.027 1.00 0.00 N ATOM 570 CA LEU A 39 -6.948 18.088 -3.577 1.00 0.00 C ATOM 571 C LEU A 39 -6.118 17.186 -4.537 1.00 0.00 C ATOM 572 O LEU A 39 -4.952 17.440 -4.741 1.00 0.00 O ATOM 573 CB LEU A 39 -7.046 17.688 -2.056 1.00 0.00 C ATOM 574 CG LEU A 39 -6.444 16.357 -1.697 1.00 0.00 C ATOM 575 CD1 LEU A 39 -4.961 16.554 -1.535 1.00 0.00 C ATOM 576 CD2 LEU A 39 -6.974 15.894 -0.320 1.00 0.00 C ATOM 0 H LEU A 39 -8.995 17.498 -3.428 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.424 19.043 -3.626 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.557 18.460 -1.463 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.097 17.682 -1.767 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.691 15.629 -2.469 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.494 15.604 -1.274 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.538 16.921 -2.470 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.775 17.280 -0.743 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.534 14.930 -0.066 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.703 16.627 0.439 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.059 15.798 -0.361 1.00 0.00 H new ATOM 588 N GLY A 40 -6.739 16.178 -5.110 1.00 0.00 N ATOM 589 CA GLY A 40 -6.053 15.235 -6.067 1.00 0.00 C ATOM 590 C GLY A 40 -5.546 15.973 -7.292 1.00 0.00 C ATOM 591 O GLY A 40 -4.699 15.477 -8.005 1.00 0.00 O ATOM 0 H GLY A 40 -7.723 15.961 -4.951 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.220 14.744 -5.564 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.748 14.452 -6.372 1.00 0.00 H new ATOM 595 N GLU A 41 -6.086 17.143 -7.488 1.00 0.00 N ATOM 596 CA GLU A 41 -5.699 17.995 -8.632 1.00 0.00 C ATOM 597 C GLU A 41 -4.645 18.954 -8.098 1.00 0.00 C ATOM 598 O GLU A 41 -3.602 19.115 -8.698 1.00 0.00 O ATOM 599 CB GLU A 41 -6.912 18.748 -9.101 1.00 0.00 C ATOM 600 CG GLU A 41 -7.894 17.801 -9.829 1.00 0.00 C ATOM 601 CD GLU A 41 -9.263 18.496 -10.006 1.00 0.00 C ATOM 602 OE1 GLU A 41 -9.870 18.778 -8.985 1.00 0.00 O ATOM 603 OE2 GLU A 41 -9.630 18.706 -11.152 1.00 0.00 O ATOM 0 H GLU A 41 -6.799 17.550 -6.882 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.310 17.421 -9.473 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.410 19.212 -8.250 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.610 19.553 -9.771 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -7.490 17.522 -10.802 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -8.015 16.880 -9.258 1.00 0.00 H new ATOM 610 N MET A 42 -4.945 19.567 -6.973 1.00 0.00 N ATOM 611 CA MET A 42 -3.979 20.533 -6.360 1.00 0.00 C ATOM 612 C MET A 42 -2.603 19.891 -6.322 1.00 0.00 C ATOM 613 O MET A 42 -1.611 20.485 -6.680 1.00 0.00 O ATOM 614 CB MET A 42 -4.391 20.853 -4.962 1.00 0.00 C ATOM 615 CG MET A 42 -5.729 21.611 -4.971 1.00 0.00 C ATOM 616 SD MET A 42 -5.827 23.149 -5.926 1.00 0.00 S ATOM 617 CE MET A 42 -6.563 22.496 -7.449 1.00 0.00 C ATOM 0 H MET A 42 -5.815 19.439 -6.456 1.00 0.00 H new ATOM 0 HA MET A 42 -3.963 21.448 -6.952 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.487 19.935 -4.383 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.624 21.457 -4.477 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.495 20.933 -5.349 1.00 0.00 H new ATOM 0 HG3 MET A 42 -5.989 21.842 -3.938 1.00 0.00 H new ATOM 0 HE1 MET A 42 -7.355 23.165 -7.786 1.00 0.00 H new ATOM 0 HE2 MET A 42 -5.797 22.423 -8.221 1.00 0.00 H new ATOM 0 HE3 MET A 42 -6.980 21.507 -7.257 1.00 0.00 H new ATOM 627 N TRP A 43 -2.631 18.673 -5.858 1.00 0.00 N ATOM 628 CA TRP A 43 -1.440 17.814 -5.726 1.00 0.00 C ATOM 629 C TRP A 43 -0.606 17.901 -6.981 1.00 0.00 C ATOM 630 O TRP A 43 0.566 18.216 -6.931 1.00 0.00 O ATOM 631 CB TRP A 43 -1.937 16.414 -5.496 1.00 0.00 C ATOM 632 CG TRP A 43 -0.759 15.458 -5.568 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.628 14.524 -6.537 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.300 15.410 -4.731 1.00 0.00 C ATOM 635 NE1 TRP A 43 0.515 13.959 -6.235 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.154 14.413 -5.172 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.635 16.135 -3.590 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.330 14.137 -4.490 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.812 15.861 -2.899 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.662 14.858 -3.351 1.00 0.00 C ATOM 0 H TRP A 43 -3.491 18.220 -5.549 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.807 18.128 -4.896 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.423 16.341 -4.523 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.683 16.151 -6.246 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.297 14.300 -7.354 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.896 13.199 -6.798 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.023 16.916 -3.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 2.989 13.359 -4.846 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.064 16.426 -2.014 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.576 14.641 -2.819 1.00 0.00 H new ATOM 651 N ASN A 44 -1.281 17.621 -8.066 1.00 0.00 N ATOM 652 CA ASN A 44 -0.585 17.654 -9.386 1.00 0.00 C ATOM 653 C ASN A 44 0.121 18.998 -9.549 1.00 0.00 C ATOM 654 O ASN A 44 1.231 19.067 -10.041 1.00 0.00 O ATOM 655 CB ASN A 44 -1.589 17.459 -10.559 1.00 0.00 C ATOM 656 CG ASN A 44 -2.178 16.040 -10.537 1.00 0.00 C ATOM 657 OD1 ASN A 44 -2.524 15.492 -9.405 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -2.331 15.413 -11.566 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.270 17.374 -8.096 1.00 0.00 H new ATOM 0 HA ASN A 44 0.137 16.838 -9.413 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.391 18.193 -10.484 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -1.085 17.635 -11.509 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -2.066 15.827 -12.460 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -2.725 14.473 -11.536 1.00 0.00 H new ATOM 665 N ASN A 45 -0.573 20.012 -9.110 1.00 0.00 N ATOM 666 CA ASN A 45 -0.043 21.411 -9.186 1.00 0.00 C ATOM 667 C ASN A 45 0.381 21.943 -7.790 1.00 0.00 C ATOM 668 O ASN A 45 0.126 23.091 -7.472 1.00 0.00 O ATOM 669 CB ASN A 45 -1.160 22.307 -9.791 1.00 0.00 C ATOM 670 CG ASN A 45 -2.020 21.486 -10.763 1.00 0.00 C ATOM 671 OD1 ASN A 45 -3.221 21.170 -10.360 1.00 0.00 O flip ATOM 672 ND2 ASN A 45 -1.618 21.133 -11.854 1.00 0.00 N flip ATOM 0 H ASN A 45 -1.501 19.933 -8.694 1.00 0.00 H new ATOM 0 HA ASN A 45 0.849 21.428 -9.812 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.783 22.713 -8.995 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.716 23.155 -10.312 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.678 21.386 -12.157 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.221 20.584 -12.466 1.00 0.00 H new ATOM 679 N THR A 46 1.016 21.109 -6.991 1.00 0.00 N ATOM 680 CA THR A 46 1.457 21.565 -5.627 1.00 0.00 C ATOM 681 C THR A 46 2.763 22.361 -5.797 1.00 0.00 C ATOM 682 O THR A 46 3.045 23.266 -5.038 1.00 0.00 O ATOM 683 CB THR A 46 1.686 20.321 -4.688 1.00 0.00 C ATOM 684 OG1 THR A 46 2.090 20.881 -3.445 1.00 0.00 O ATOM 685 CG2 THR A 46 2.883 19.424 -5.070 1.00 0.00 C ATOM 0 H THR A 46 1.246 20.142 -7.222 1.00 0.00 H new ATOM 0 HA THR A 46 0.693 22.192 -5.168 1.00 0.00 H new ATOM 0 HB THR A 46 0.776 19.721 -4.719 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.252 20.162 -2.799 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.957 18.596 -4.365 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.737 19.031 -6.076 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.801 20.010 -5.039 1.00 0.00 H new ATOM 693 N ALA A 47 3.485 21.960 -6.815 1.00 0.00 N ATOM 694 CA ALA A 47 4.804 22.539 -7.235 1.00 0.00 C ATOM 695 C ALA A 47 5.481 21.467 -8.087 1.00 0.00 C ATOM 696 O ALA A 47 5.955 21.747 -9.170 1.00 0.00 O ATOM 697 CB ALA A 47 5.747 22.830 -6.037 1.00 0.00 C ATOM 0 H ALA A 47 3.186 21.193 -7.418 1.00 0.00 H new ATOM 0 HA ALA A 47 4.624 23.481 -7.752 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.684 23.247 -6.405 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.271 23.544 -5.365 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.948 21.904 -5.499 1.00 0.00 H new ATOM 703 N ALA A 48 5.477 20.287 -7.520 1.00 0.00 N ATOM 704 CA ALA A 48 6.063 19.021 -8.081 1.00 0.00 C ATOM 705 C ALA A 48 7.315 18.842 -7.219 1.00 0.00 C ATOM 706 O ALA A 48 7.655 17.761 -6.775 1.00 0.00 O ATOM 707 CB ALA A 48 6.519 19.121 -9.564 1.00 0.00 C ATOM 0 H ALA A 48 5.051 20.139 -6.605 1.00 0.00 H new ATOM 0 HA ALA A 48 5.328 18.217 -8.063 1.00 0.00 H new ATOM 0 HB1 ALA A 48 6.928 18.163 -9.884 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.665 19.379 -10.191 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.284 19.892 -9.658 1.00 0.00 H new ATOM 713 N ASP A 49 7.952 19.969 -7.004 1.00 0.00 N ATOM 714 CA ASP A 49 9.193 20.023 -6.190 1.00 0.00 C ATOM 715 C ASP A 49 8.774 20.089 -4.698 1.00 0.00 C ATOM 716 O ASP A 49 9.603 20.101 -3.810 1.00 0.00 O ATOM 717 CB ASP A 49 9.970 21.276 -6.664 1.00 0.00 C ATOM 718 CG ASP A 49 11.427 21.264 -6.161 1.00 0.00 C ATOM 719 OD1 ASP A 49 11.617 21.548 -4.988 1.00 0.00 O ATOM 720 OD2 ASP A 49 12.278 20.969 -6.985 1.00 0.00 O ATOM 0 H ASP A 49 7.650 20.872 -7.371 1.00 0.00 H new ATOM 0 HA ASP A 49 9.838 19.152 -6.305 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.961 21.320 -7.753 1.00 0.00 H new ATOM 0 HB3 ASP A 49 9.468 22.174 -6.304 1.00 0.00 H new ATOM 725 N ASP A 50 7.476 20.119 -4.489 1.00 0.00 N ATOM 726 CA ASP A 50 6.864 20.174 -3.122 1.00 0.00 C ATOM 727 C ASP A 50 6.230 18.780 -2.895 1.00 0.00 C ATOM 728 O ASP A 50 5.739 18.481 -1.825 1.00 0.00 O ATOM 729 CB ASP A 50 5.786 21.289 -3.083 1.00 0.00 C ATOM 730 CG ASP A 50 5.138 21.492 -1.691 1.00 0.00 C ATOM 731 OD1 ASP A 50 5.660 20.986 -0.709 1.00 0.00 O ATOM 732 OD2 ASP A 50 4.127 22.173 -1.696 1.00 0.00 O ATOM 0 H ASP A 50 6.790 20.107 -5.244 1.00 0.00 H new ATOM 0 HA ASP A 50 7.594 20.403 -2.346 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.238 22.228 -3.402 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.005 21.050 -3.804 1.00 0.00 H new ATOM 737 N LYS A 51 6.271 17.963 -3.923 1.00 0.00 N ATOM 738 CA LYS A 51 5.708 16.582 -3.846 1.00 0.00 C ATOM 739 C LYS A 51 6.910 15.827 -3.316 1.00 0.00 C ATOM 740 O LYS A 51 6.787 15.100 -2.360 1.00 0.00 O ATOM 741 CB LYS A 51 5.372 15.967 -5.210 1.00 0.00 C ATOM 742 CG LYS A 51 4.197 16.665 -5.871 1.00 0.00 C ATOM 743 CD LYS A 51 3.968 15.993 -7.229 1.00 0.00 C ATOM 744 CE LYS A 51 2.837 16.701 -7.964 1.00 0.00 C ATOM 745 NZ LYS A 51 2.783 16.245 -9.380 1.00 0.00 N ATOM 0 H LYS A 51 6.679 18.203 -4.827 1.00 0.00 H new ATOM 0 HA LYS A 51 4.782 16.557 -3.271 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.244 16.029 -5.861 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.142 14.909 -5.085 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.305 16.587 -5.249 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.404 17.727 -5.999 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.881 16.030 -7.823 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.722 14.941 -7.089 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.887 16.495 -7.471 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.988 17.780 -7.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.310 16.967 -9.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.750 16.096 -9.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.252 15.353 -9.437 1.00 0.00 H new ATOM 759 N GLN A 52 8.017 16.030 -3.992 1.00 0.00 N ATOM 760 CA GLN A 52 9.331 15.405 -3.654 1.00 0.00 C ATOM 761 C GLN A 52 9.433 14.939 -2.182 1.00 0.00 C ATOM 762 O GLN A 52 9.633 13.764 -1.972 1.00 0.00 O ATOM 763 CB GLN A 52 10.447 16.448 -3.999 1.00 0.00 C ATOM 764 CG GLN A 52 11.691 15.745 -4.579 1.00 0.00 C ATOM 765 CD GLN A 52 11.392 15.092 -5.948 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.208 15.199 -6.492 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.252 14.471 -6.539 1.00 0.00 N flip ATOM 0 H GLN A 52 8.059 16.639 -4.809 1.00 0.00 H new ATOM 0 HA GLN A 52 9.449 14.494 -4.241 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.065 17.173 -4.718 1.00 0.00 H new ATOM 0 HB3 GLN A 52 10.722 17.003 -3.102 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.499 16.468 -4.689 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.038 14.983 -3.880 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.183 14.375 -6.132 1.00 0.00 H new ATOM 0 HE22 GLN A 52 12.044 14.045 -7.442 1.00 0.00 H new ATOM 776 N PRO A 53 9.289 15.813 -1.205 1.00 0.00 N ATOM 777 CA PRO A 53 9.283 15.432 0.242 1.00 0.00 C ATOM 778 C PRO A 53 8.357 14.255 0.582 1.00 0.00 C ATOM 779 O PRO A 53 8.759 13.287 1.198 1.00 0.00 O ATOM 780 CB PRO A 53 8.892 16.725 0.968 1.00 0.00 C ATOM 781 CG PRO A 53 8.187 17.551 -0.135 1.00 0.00 C ATOM 782 CD PRO A 53 9.082 17.283 -1.343 1.00 0.00 C ATOM 0 HA PRO A 53 10.257 15.054 0.553 1.00 0.00 H new ATOM 0 HB2 PRO A 53 8.228 16.529 1.810 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.765 17.244 1.364 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.162 17.219 -0.303 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.142 18.611 0.114 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.599 17.547 -2.284 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.018 17.840 -1.298 1.00 0.00 H new ATOM 790 N TYR A 54 7.131 14.388 0.145 1.00 0.00 N ATOM 791 CA TYR A 54 6.092 13.342 0.394 1.00 0.00 C ATOM 792 C TYR A 54 6.389 12.101 -0.434 1.00 0.00 C ATOM 793 O TYR A 54 6.368 10.990 0.053 1.00 0.00 O ATOM 794 CB TYR A 54 4.705 13.877 0.003 1.00 0.00 C ATOM 795 CG TYR A 54 4.292 15.057 0.895 1.00 0.00 C ATOM 796 CD1 TYR A 54 4.172 14.899 2.263 1.00 0.00 C ATOM 797 CD2 TYR A 54 4.037 16.296 0.341 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.804 15.963 3.060 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.670 17.360 1.137 1.00 0.00 C ATOM 800 CZ TYR A 54 3.552 17.202 2.503 1.00 0.00 C ATOM 801 OH TYR A 54 3.189 18.266 3.304 1.00 0.00 O ATOM 0 H TYR A 54 6.799 15.194 -0.385 1.00 0.00 H new ATOM 0 HA TYR A 54 6.105 13.088 1.454 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.715 14.193 -1.040 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.968 13.079 0.087 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.368 13.936 2.711 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.126 16.433 -0.727 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.712 15.827 4.127 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.474 18.323 0.689 1.00 0.00 H new ATOM 0 HH TYR A 54 3.051 19.062 2.749 1.00 0.00 H new ATOM 811 N GLU A 55 6.653 12.341 -1.688 1.00 0.00 N ATOM 812 CA GLU A 55 6.962 11.228 -2.627 1.00 0.00 C ATOM 813 C GLU A 55 8.110 10.341 -2.116 1.00 0.00 C ATOM 814 O GLU A 55 7.952 9.144 -1.993 1.00 0.00 O ATOM 815 CB GLU A 55 7.313 11.846 -3.987 1.00 0.00 C ATOM 816 CG GLU A 55 6.681 10.997 -5.088 1.00 0.00 C ATOM 817 CD GLU A 55 7.170 9.532 -5.023 1.00 0.00 C ATOM 818 OE1 GLU A 55 8.360 9.342 -5.219 1.00 0.00 O ATOM 819 OE2 GLU A 55 6.325 8.686 -4.774 1.00 0.00 O ATOM 0 H GLU A 55 6.668 13.271 -2.106 1.00 0.00 H new ATOM 0 HA GLU A 55 6.092 10.577 -2.714 1.00 0.00 H new ATOM 0 HB2 GLU A 55 6.946 12.871 -4.042 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.395 11.887 -4.115 1.00 0.00 H new ATOM 0 HG2 GLU A 55 5.596 11.024 -4.992 1.00 0.00 H new ATOM 0 HG3 GLU A 55 6.926 11.421 -6.062 1.00 0.00 H new ATOM 826 N LYS A 56 9.231 10.953 -1.840 1.00 0.00 N ATOM 827 CA LYS A 56 10.431 10.222 -1.330 1.00 0.00 C ATOM 828 C LYS A 56 10.042 9.291 -0.169 1.00 0.00 C ATOM 829 O LYS A 56 10.611 8.230 0.003 1.00 0.00 O ATOM 830 CB LYS A 56 11.472 11.264 -0.870 1.00 0.00 C ATOM 831 CG LYS A 56 12.097 11.953 -2.113 1.00 0.00 C ATOM 832 CD LYS A 56 12.965 13.170 -1.700 1.00 0.00 C ATOM 833 CE LYS A 56 14.144 12.741 -0.802 1.00 0.00 C ATOM 834 NZ LYS A 56 14.977 13.927 -0.455 1.00 0.00 N ATOM 0 H LYS A 56 9.369 11.958 -1.950 1.00 0.00 H new ATOM 0 HA LYS A 56 10.854 9.601 -2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 56 10.999 12.007 -0.228 1.00 0.00 H new ATOM 0 HB3 LYS A 56 12.250 10.781 -0.279 1.00 0.00 H new ATOM 0 HG2 LYS A 56 12.708 11.236 -2.661 1.00 0.00 H new ATOM 0 HG3 LYS A 56 11.306 12.279 -2.788 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.347 13.666 -2.592 1.00 0.00 H new ATOM 0 HD3 LYS A 56 12.348 13.896 -1.171 1.00 0.00 H new ATOM 0 HE2 LYS A 56 13.768 12.272 0.107 1.00 0.00 H new ATOM 0 HE3 LYS A 56 14.752 11.997 -1.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 15.769 13.630 0.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 15.349 14.357 -1.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 14.395 14.623 0.053 1.00 0.00 H new ATOM 848 N LYS A 57 9.061 9.716 0.591 1.00 0.00 N ATOM 849 CA LYS A 57 8.607 8.888 1.748 1.00 0.00 C ATOM 850 C LYS A 57 7.771 7.747 1.171 1.00 0.00 C ATOM 851 O LYS A 57 8.045 6.598 1.460 1.00 0.00 O ATOM 852 CB LYS A 57 7.773 9.761 2.703 1.00 0.00 C ATOM 853 CG LYS A 57 7.340 8.905 3.922 1.00 0.00 C ATOM 854 CD LYS A 57 6.907 9.812 5.100 1.00 0.00 C ATOM 855 CE LYS A 57 8.057 9.943 6.133 1.00 0.00 C ATOM 856 NZ LYS A 57 9.301 10.490 5.516 1.00 0.00 N ATOM 0 H LYS A 57 8.559 10.594 0.460 1.00 0.00 H new ATOM 0 HA LYS A 57 9.446 8.488 2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.357 10.620 3.034 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.896 10.152 2.187 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.516 8.250 3.639 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.164 8.264 4.234 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.632 10.798 4.726 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.022 9.395 5.582 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.740 10.593 6.948 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.267 8.966 6.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 9.999 10.689 6.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.693 9.794 4.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.078 11.369 5.006 1.00 0.00 H new ATOM 870 N ALA A 58 6.775 8.091 0.386 1.00 0.00 N ATOM 871 CA ALA A 58 5.887 7.057 -0.256 1.00 0.00 C ATOM 872 C ALA A 58 6.781 5.897 -0.716 1.00 0.00 C ATOM 873 O ALA A 58 6.519 4.748 -0.424 1.00 0.00 O ATOM 874 CB ALA A 58 5.164 7.667 -1.463 1.00 0.00 C ATOM 0 H ALA A 58 6.534 9.056 0.158 1.00 0.00 H new ATOM 0 HA ALA A 58 5.137 6.705 0.452 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.524 6.914 -1.922 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.555 8.510 -1.135 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.898 8.012 -2.191 1.00 0.00 H new ATOM 880 N ALA A 59 7.820 6.269 -1.430 1.00 0.00 N ATOM 881 CA ALA A 59 8.812 5.283 -1.959 1.00 0.00 C ATOM 882 C ALA A 59 9.251 4.359 -0.807 1.00 0.00 C ATOM 883 O ALA A 59 8.994 3.179 -0.863 1.00 0.00 O ATOM 884 CB ALA A 59 10.030 6.039 -2.533 1.00 0.00 C ATOM 0 H ALA A 59 8.024 7.239 -1.672 1.00 0.00 H new ATOM 0 HA ALA A 59 8.365 4.685 -2.753 1.00 0.00 H new ATOM 0 HB1 ALA A 59 10.754 5.322 -2.919 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.704 6.695 -3.340 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.493 6.634 -1.746 1.00 0.00 H new ATOM 890 N LYS A 60 9.895 4.914 0.193 1.00 0.00 N ATOM 891 CA LYS A 60 10.376 4.133 1.385 1.00 0.00 C ATOM 892 C LYS A 60 9.356 3.070 1.848 1.00 0.00 C ATOM 893 O LYS A 60 9.694 1.935 2.114 1.00 0.00 O ATOM 894 CB LYS A 60 10.666 5.132 2.528 1.00 0.00 C ATOM 895 CG LYS A 60 11.393 4.423 3.692 1.00 0.00 C ATOM 896 CD LYS A 60 11.690 5.461 4.796 1.00 0.00 C ATOM 897 CE LYS A 60 12.472 4.802 5.945 1.00 0.00 C ATOM 898 NZ LYS A 60 13.793 4.313 5.456 1.00 0.00 N ATOM 0 H LYS A 60 10.115 5.909 0.235 1.00 0.00 H new ATOM 0 HA LYS A 60 11.278 3.590 1.104 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.278 5.953 2.155 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.732 5.567 2.885 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.776 3.617 4.088 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.320 3.971 3.339 1.00 0.00 H new ATOM 0 HD2 LYS A 60 12.266 6.289 4.382 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.757 5.879 5.174 1.00 0.00 H new ATOM 0 HE2 LYS A 60 12.618 5.519 6.753 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.898 3.971 6.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 14.420 4.138 6.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 13.661 3.430 4.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 14.221 5.030 4.836 1.00 0.00 H new ATOM 912 N LEU A 61 8.118 3.476 1.928 1.00 0.00 N ATOM 913 CA LEU A 61 7.032 2.535 2.367 1.00 0.00 C ATOM 914 C LEU A 61 6.865 1.441 1.315 1.00 0.00 C ATOM 915 O LEU A 61 6.942 0.268 1.621 1.00 0.00 O ATOM 916 CB LEU A 61 5.739 3.337 2.536 1.00 0.00 C ATOM 917 CG LEU A 61 6.029 4.576 3.418 1.00 0.00 C ATOM 918 CD1 LEU A 61 4.718 5.306 3.667 1.00 0.00 C ATOM 919 CD2 LEU A 61 6.717 4.178 4.755 1.00 0.00 C ATOM 0 H LEU A 61 7.805 4.422 1.709 1.00 0.00 H new ATOM 0 HA LEU A 61 7.284 2.062 3.316 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.358 3.648 1.563 1.00 0.00 H new ATOM 0 HB3 LEU A 61 4.969 2.718 2.997 1.00 0.00 H new ATOM 0 HG LEU A 61 6.724 5.236 2.899 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.902 6.183 4.287 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.289 5.619 2.715 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.022 4.640 4.177 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.905 5.073 5.348 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.067 3.504 5.312 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.662 3.678 4.543 1.00 0.00 H new ATOM 931 N LYS A 62 6.628 1.869 0.099 1.00 0.00 N ATOM 932 CA LYS A 62 6.452 0.942 -1.065 1.00 0.00 C ATOM 933 C LYS A 62 7.548 -0.139 -0.925 1.00 0.00 C ATOM 934 O LYS A 62 7.308 -1.323 -0.949 1.00 0.00 O ATOM 935 CB LYS A 62 6.630 1.774 -2.356 1.00 0.00 C ATOM 936 CG LYS A 62 5.594 1.370 -3.424 1.00 0.00 C ATOM 937 CD LYS A 62 5.817 2.192 -4.728 1.00 0.00 C ATOM 938 CE LYS A 62 5.710 3.721 -4.484 1.00 0.00 C ATOM 939 NZ LYS A 62 4.380 4.075 -3.909 1.00 0.00 N ATOM 0 H LYS A 62 6.547 2.857 -0.143 1.00 0.00 H new ATOM 0 HA LYS A 62 5.472 0.466 -1.099 1.00 0.00 H new ATOM 0 HB2 LYS A 62 6.525 2.834 -2.126 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.637 1.631 -2.749 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.678 0.305 -3.638 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.586 1.540 -3.046 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.800 1.959 -5.138 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.081 1.893 -5.474 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.501 4.042 -3.806 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.859 4.255 -5.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.278 5.110 -3.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.627 3.669 -4.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.306 3.693 -2.945 1.00 0.00 H new