USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=15 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 44 ASN :FLIP amide:sc= -0.349 F(o=-2.5,f=-1.1) USER MOD Set 1.2: A 45 ASN :FLIP amide:sc= -0.767 F(o=-2.6,f=-1.1) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 136:sc= -4.49! USER MOD Single : A 17 SER OG : rot 81:sc= 0.285 USER MOD Single : A 19 TYR OH : rot 2:sc= 1.29 USER MOD Single : A 22 LYS NZ :NH3+ 157:sc= -0.0685 (180deg=-0.5) USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= -0.0204 (180deg=-0.311) USER MOD Single : A 27 HIS : no HD1:sc= -0.164 X(o=-0.16,f=-0.21) USER MOD Single : A 31 SER OG : rot 92:sc= 0.088 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -168:sc= -0.0151 (180deg=-0.25) USER MOD Single : A 42 MET CE :methyl -151:sc= -0.0837 (180deg=-0.314) USER MOD Single : A 46 THR OG1 : rot -153:sc= 0.775 USER MOD Single : A 51 LYS NZ :NH3+ -133:sc= -2.3! (180deg=-5.4!) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.422 F(o=-2.3,f=-0.42) USER MOD Single : A 54 TYR OH : rot -47:sc= 1 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 8 1.135 0.202 -0.793 1.00 0.00 N ATOM 86 CA PRO A 8 1.026 1.372 0.135 1.00 0.00 C ATOM 87 C PRO A 8 0.455 2.648 -0.528 1.00 0.00 C ATOM 88 O PRO A 8 0.108 2.610 -1.693 1.00 0.00 O ATOM 89 CB PRO A 8 2.463 1.543 0.666 1.00 0.00 C ATOM 90 CG PRO A 8 3.324 1.010 -0.487 1.00 0.00 C ATOM 91 CD PRO A 8 2.558 -0.243 -0.916 1.00 0.00 C ATOM 0 HA PRO A 8 0.305 1.197 0.933 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.689 2.586 0.890 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.624 0.978 1.584 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.408 1.732 -1.299 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.338 0.775 -0.162 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.805 -0.543 -1.935 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.776 -1.095 -0.271 1.00 0.00 H new ATOM 99 N PRO A 9 0.362 3.733 0.222 1.00 0.00 N ATOM 100 CA PRO A 9 0.118 5.122 -0.289 1.00 0.00 C ATOM 101 C PRO A 9 0.648 5.515 -1.686 1.00 0.00 C ATOM 102 O PRO A 9 1.327 4.760 -2.356 1.00 0.00 O ATOM 103 CB PRO A 9 0.680 6.023 0.848 1.00 0.00 C ATOM 104 CG PRO A 9 1.357 5.040 1.840 1.00 0.00 C ATOM 105 CD PRO A 9 0.503 3.785 1.704 1.00 0.00 C ATOM 0 HA PRO A 9 -0.946 5.236 -0.494 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.396 6.748 0.460 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.115 6.589 1.333 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.398 4.852 1.577 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.351 5.425 2.860 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.994 2.900 2.108 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.457 3.876 2.212 1.00 0.00 H new ATOM 113 N SER A 10 0.313 6.725 -2.068 1.00 0.00 N ATOM 114 CA SER A 10 0.730 7.279 -3.397 1.00 0.00 C ATOM 115 C SER A 10 1.794 8.386 -3.309 1.00 0.00 C ATOM 116 O SER A 10 2.737 8.379 -4.077 1.00 0.00 O ATOM 117 CB SER A 10 -0.517 7.841 -4.106 1.00 0.00 C ATOM 118 OG SER A 10 -1.396 6.729 -4.200 1.00 0.00 O ATOM 0 H SER A 10 -0.244 7.365 -1.502 1.00 0.00 H new ATOM 0 HA SER A 10 1.184 6.458 -3.952 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.965 8.656 -3.537 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.270 8.238 -5.091 1.00 0.00 H new ATOM 0 HG SER A 10 -2.226 7.004 -4.643 1.00 0.00 H new ATOM 124 N ALA A 11 1.586 9.275 -2.370 1.00 0.00 N ATOM 125 CA ALA A 11 2.452 10.474 -2.064 1.00 0.00 C ATOM 126 C ALA A 11 1.389 11.496 -1.643 1.00 0.00 C ATOM 127 O ALA A 11 1.476 12.207 -0.658 1.00 0.00 O ATOM 128 CB ALA A 11 3.176 11.010 -3.307 1.00 0.00 C ATOM 0 H ALA A 11 0.780 9.214 -1.748 1.00 0.00 H new ATOM 0 HA ALA A 11 3.235 10.256 -1.338 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.784 11.871 -3.031 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.817 10.231 -3.719 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.442 11.309 -4.055 1.00 0.00 H new ATOM 134 N PHE A 12 0.389 11.486 -2.485 1.00 0.00 N ATOM 135 CA PHE A 12 -0.821 12.322 -2.396 1.00 0.00 C ATOM 136 C PHE A 12 -1.554 11.947 -1.104 1.00 0.00 C ATOM 137 O PHE A 12 -2.374 12.696 -0.615 1.00 0.00 O ATOM 138 CB PHE A 12 -1.642 12.010 -3.656 1.00 0.00 C ATOM 139 CG PHE A 12 -3.101 12.414 -3.472 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.441 13.729 -3.218 1.00 0.00 C ATOM 141 CD2 PHE A 12 -4.087 11.468 -3.566 1.00 0.00 C ATOM 142 CE1 PHE A 12 -4.763 14.084 -3.060 1.00 0.00 C ATOM 143 CE2 PHE A 12 -5.396 11.817 -3.410 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.745 13.128 -3.157 1.00 0.00 C ATOM 0 H PHE A 12 0.378 10.871 -3.298 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.619 13.392 -2.357 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.219 12.539 -4.510 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.581 10.945 -3.879 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.669 14.480 -3.143 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.826 10.439 -3.765 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.027 15.112 -2.860 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.165 11.062 -3.485 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.783 13.401 -3.036 1.00 0.00 H new ATOM 154 N PHE A 13 -1.226 10.789 -0.590 1.00 0.00 N ATOM 155 CA PHE A 13 -1.874 10.310 0.659 1.00 0.00 C ATOM 156 C PHE A 13 -1.339 11.113 1.854 1.00 0.00 C ATOM 157 O PHE A 13 -2.127 11.670 2.590 1.00 0.00 O ATOM 158 CB PHE A 13 -1.560 8.816 0.818 1.00 0.00 C ATOM 159 CG PHE A 13 -2.607 8.187 1.750 1.00 0.00 C ATOM 160 CD1 PHE A 13 -3.858 7.859 1.255 1.00 0.00 C ATOM 161 CD2 PHE A 13 -2.330 7.949 3.083 1.00 0.00 C ATOM 162 CE1 PHE A 13 -4.816 7.304 2.076 1.00 0.00 C ATOM 163 CE2 PHE A 13 -3.289 7.393 3.906 1.00 0.00 C ATOM 164 CZ PHE A 13 -4.532 7.070 3.403 1.00 0.00 C ATOM 0 H PHE A 13 -0.533 10.154 -0.987 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.954 10.450 0.614 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.574 8.322 -0.153 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.559 8.682 1.229 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.085 8.040 0.215 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.358 8.199 3.483 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.788 7.053 1.679 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.065 7.210 4.947 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.281 6.635 4.048 1.00 0.00 H new ATOM 174 N LEU A 14 -0.036 11.165 2.016 1.00 0.00 N ATOM 175 CA LEU A 14 0.583 11.923 3.154 1.00 0.00 C ATOM 176 C LEU A 14 -0.052 13.320 3.231 1.00 0.00 C ATOM 177 O LEU A 14 -0.599 13.753 4.226 1.00 0.00 O ATOM 178 CB LEU A 14 2.130 12.081 2.942 1.00 0.00 C ATOM 179 CG LEU A 14 3.003 10.769 2.796 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.647 9.644 3.793 1.00 0.00 C ATOM 181 CD2 LEU A 14 3.066 10.223 1.353 1.00 0.00 C ATOM 0 H LEU A 14 0.635 10.707 1.399 1.00 0.00 H new ATOM 0 HA LEU A 14 0.408 11.370 4.077 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.283 12.684 2.047 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.525 12.652 3.783 1.00 0.00 H new ATOM 0 HG LEU A 14 4.004 11.110 3.062 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.295 8.785 3.619 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.787 10.004 4.812 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.607 9.348 3.652 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.681 9.324 1.331 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.059 9.983 1.011 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.502 10.977 0.697 1.00 0.00 H new ATOM 193 N PHE A 15 0.056 13.969 2.111 1.00 0.00 N ATOM 194 CA PHE A 15 -0.473 15.339 1.921 1.00 0.00 C ATOM 195 C PHE A 15 -2.010 15.400 2.151 1.00 0.00 C ATOM 196 O PHE A 15 -2.486 16.247 2.889 1.00 0.00 O ATOM 197 CB PHE A 15 0.050 15.678 0.511 1.00 0.00 C ATOM 198 CG PHE A 15 -0.773 16.623 -0.350 1.00 0.00 C ATOM 199 CD1 PHE A 15 -1.859 16.121 -1.032 1.00 0.00 C ATOM 200 CD2 PHE A 15 -0.409 17.950 -0.504 1.00 0.00 C ATOM 201 CE1 PHE A 15 -2.568 16.934 -1.862 1.00 0.00 C ATOM 202 CE2 PHE A 15 -1.133 18.762 -1.346 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.214 18.250 -2.026 1.00 0.00 C ATOM 0 H PHE A 15 0.511 13.585 1.283 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.144 16.089 2.640 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.046 16.107 0.619 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.164 14.742 -0.036 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.147 15.087 -0.909 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.439 18.346 0.034 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.419 16.539 -2.398 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.854 19.798 -1.473 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.784 18.884 -2.689 1.00 0.00 H new ATOM 213 N CYS A 16 -2.759 14.517 1.533 1.00 0.00 N ATOM 214 CA CYS A 16 -4.249 14.526 1.727 1.00 0.00 C ATOM 215 C CYS A 16 -4.587 14.442 3.207 1.00 0.00 C ATOM 216 O CYS A 16 -5.428 15.179 3.687 1.00 0.00 O ATOM 217 CB CYS A 16 -4.917 13.326 1.019 1.00 0.00 C ATOM 218 SG CYS A 16 -6.626 12.984 1.516 1.00 0.00 S ATOM 0 H CYS A 16 -2.408 13.794 0.906 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.623 15.456 1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.898 13.503 -0.056 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.317 12.435 1.206 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.345 12.744 0.460 1.00 0.00 H new ATOM 223 N SER A 17 -3.919 13.545 3.885 1.00 0.00 N ATOM 224 CA SER A 17 -4.166 13.378 5.336 1.00 0.00 C ATOM 225 C SER A 17 -3.947 14.699 6.064 1.00 0.00 C ATOM 226 O SER A 17 -4.840 15.177 6.738 1.00 0.00 O ATOM 227 CB SER A 17 -3.213 12.324 5.891 1.00 0.00 C ATOM 228 OG SER A 17 -3.584 11.128 5.220 1.00 0.00 O ATOM 0 H SER A 17 -3.213 12.923 3.490 1.00 0.00 H new ATOM 0 HA SER A 17 -5.197 13.060 5.488 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.173 12.585 5.694 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.317 12.223 6.971 1.00 0.00 H new ATOM 0 HG SER A 17 -3.181 11.116 4.327 1.00 0.00 H new ATOM 234 N GLU A 18 -2.760 15.227 5.883 1.00 0.00 N ATOM 235 CA GLU A 18 -2.334 16.512 6.503 1.00 0.00 C ATOM 236 C GLU A 18 -3.485 17.508 6.621 1.00 0.00 C ATOM 237 O GLU A 18 -3.664 18.089 7.673 1.00 0.00 O ATOM 238 CB GLU A 18 -1.187 17.094 5.652 1.00 0.00 C ATOM 239 CG GLU A 18 -0.669 18.403 6.286 1.00 0.00 C ATOM 240 CD GLU A 18 0.619 18.837 5.567 1.00 0.00 C ATOM 241 OE1 GLU A 18 1.607 18.157 5.792 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.543 19.809 4.834 1.00 0.00 O ATOM 0 H GLU A 18 -2.041 14.795 5.303 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.995 16.321 7.521 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.375 16.370 5.578 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.537 17.285 4.638 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.425 19.184 6.206 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.475 18.255 7.348 1.00 0.00 H new ATOM 249 N TYR A 19 -4.224 17.675 5.545 1.00 0.00 N ATOM 250 CA TYR A 19 -5.364 18.641 5.612 1.00 0.00 C ATOM 251 C TYR A 19 -6.698 18.096 5.084 1.00 0.00 C ATOM 252 O TYR A 19 -7.475 18.819 4.493 1.00 0.00 O ATOM 253 CB TYR A 19 -4.894 19.905 4.851 1.00 0.00 C ATOM 254 CG TYR A 19 -4.786 19.731 3.332 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.699 19.127 2.721 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.808 20.220 2.549 1.00 0.00 C ATOM 257 CE1 TYR A 19 -3.652 19.026 1.344 1.00 0.00 C ATOM 258 CE2 TYR A 19 -5.759 20.121 1.181 1.00 0.00 C ATOM 259 CZ TYR A 19 -4.685 19.527 0.568 1.00 0.00 C ATOM 260 OH TYR A 19 -4.668 19.455 -0.807 1.00 0.00 O ATOM 0 H TYR A 19 -4.092 17.200 4.652 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.597 18.860 6.654 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.587 20.719 5.062 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.921 20.206 5.239 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.890 18.736 3.320 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.661 20.688 3.018 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.805 18.554 0.869 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.570 20.513 0.584 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.859 18.986 -1.100 1.00 0.00 H new ATOM 270 N ARG A 20 -6.948 16.832 5.327 1.00 0.00 N ATOM 271 CA ARG A 20 -8.231 16.223 4.852 1.00 0.00 C ATOM 272 C ARG A 20 -9.396 16.923 5.591 1.00 0.00 C ATOM 273 O ARG A 20 -10.324 17.372 4.943 1.00 0.00 O ATOM 274 CB ARG A 20 -8.209 14.667 5.134 1.00 0.00 C ATOM 275 CG ARG A 20 -9.657 14.103 5.134 1.00 0.00 C ATOM 276 CD ARG A 20 -9.677 12.568 5.264 1.00 0.00 C ATOM 277 NE ARG A 20 -8.968 12.151 6.513 1.00 0.00 N ATOM 278 CZ ARG A 20 -8.014 11.260 6.452 1.00 0.00 C ATOM 279 NH1 ARG A 20 -6.939 11.534 5.768 1.00 0.00 N ATOM 280 NH2 ARG A 20 -8.171 10.126 7.074 1.00 0.00 N ATOM 0 H ARG A 20 -6.325 16.200 5.830 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.361 16.361 3.779 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.613 14.160 4.375 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.734 14.471 6.095 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.218 14.544 5.958 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.160 14.396 4.213 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.706 12.210 5.284 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.198 12.115 4.396 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.228 12.561 7.410 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.853 12.432 5.292 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.184 10.851 5.709 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.028 9.946 7.597 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.437 9.419 7.038 1.00 0.00 H new ATOM 294 N PRO A 21 -9.339 17.025 6.905 1.00 0.00 N ATOM 295 CA PRO A 21 -10.453 17.589 7.720 1.00 0.00 C ATOM 296 C PRO A 21 -10.682 19.053 7.321 1.00 0.00 C ATOM 297 O PRO A 21 -11.799 19.520 7.236 1.00 0.00 O ATOM 298 CB PRO A 21 -9.993 17.416 9.178 1.00 0.00 C ATOM 299 CG PRO A 21 -8.957 16.269 9.083 1.00 0.00 C ATOM 300 CD PRO A 21 -8.214 16.615 7.798 1.00 0.00 C ATOM 0 HA PRO A 21 -11.412 17.094 7.569 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.548 18.330 9.572 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -10.823 17.157 9.835 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.291 16.249 9.946 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -9.435 15.291 9.026 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.493 17.419 7.945 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.664 15.762 7.400 1.00 0.00 H new ATOM 308 N LYS A 22 -9.593 19.738 7.086 1.00 0.00 N ATOM 309 CA LYS A 22 -9.666 21.174 6.691 1.00 0.00 C ATOM 310 C LYS A 22 -10.536 21.406 5.437 1.00 0.00 C ATOM 311 O LYS A 22 -11.204 22.418 5.349 1.00 0.00 O ATOM 312 CB LYS A 22 -8.242 21.701 6.414 1.00 0.00 C ATOM 313 CG LYS A 22 -8.245 23.238 6.605 1.00 0.00 C ATOM 314 CD LYS A 22 -6.929 23.849 6.084 1.00 0.00 C ATOM 315 CE LYS A 22 -6.865 25.337 6.487 1.00 0.00 C ATOM 316 NZ LYS A 22 -6.719 25.456 7.966 1.00 0.00 N ATOM 0 H LYS A 22 -8.648 19.359 7.152 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.130 21.710 7.518 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.527 21.236 7.092 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.933 21.445 5.400 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.091 23.675 6.074 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.372 23.479 7.660 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.076 23.311 6.497 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.873 23.751 5.000 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.025 25.822 5.990 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.769 25.851 6.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.296 26.377 8.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.654 25.381 8.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.105 24.694 8.317 1.00 0.00 H new ATOM 330 N ILE A 23 -10.544 20.476 4.504 1.00 0.00 N ATOM 331 CA ILE A 23 -11.371 20.692 3.276 1.00 0.00 C ATOM 332 C ILE A 23 -12.792 20.355 3.673 1.00 0.00 C ATOM 333 O ILE A 23 -13.718 21.103 3.460 1.00 0.00 O ATOM 334 CB ILE A 23 -10.958 19.740 2.127 1.00 0.00 C ATOM 335 CG1 ILE A 23 -9.426 19.772 1.908 1.00 0.00 C ATOM 336 CG2 ILE A 23 -11.691 20.220 0.839 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.036 18.671 0.911 1.00 0.00 C ATOM 0 H ILE A 23 -10.026 19.598 4.540 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.247 21.715 2.921 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.232 18.714 2.373 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.121 20.747 1.529 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.908 19.622 2.855 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.424 19.571 0.005 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -12.769 20.181 0.998 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.394 21.244 0.612 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.958 18.689 0.753 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.328 17.699 1.309 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.545 18.842 -0.038 1.00 0.00 H new ATOM 349 N LYS A 24 -12.870 19.199 4.254 1.00 0.00 N ATOM 350 CA LYS A 24 -14.122 18.592 4.758 1.00 0.00 C ATOM 351 C LYS A 24 -14.963 19.598 5.550 1.00 0.00 C ATOM 352 O LYS A 24 -16.178 19.575 5.509 1.00 0.00 O ATOM 353 CB LYS A 24 -13.651 17.412 5.583 1.00 0.00 C ATOM 354 CG LYS A 24 -14.829 16.572 6.127 1.00 0.00 C ATOM 355 CD LYS A 24 -14.283 15.443 7.037 1.00 0.00 C ATOM 356 CE LYS A 24 -13.467 14.417 6.222 1.00 0.00 C ATOM 357 NZ LYS A 24 -14.347 13.724 5.239 1.00 0.00 N ATOM 0 H LYS A 24 -12.052 18.610 4.409 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.794 18.274 3.961 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -13.007 16.779 4.973 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.048 17.771 6.417 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.513 17.207 6.689 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.397 16.145 5.301 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -13.656 15.873 7.818 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -15.112 14.940 7.535 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.653 14.921 5.701 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.013 13.687 6.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.872 12.866 4.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -15.242 13.462 5.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -14.541 14.359 4.439 1.00 0.00 H new ATOM 371 N GLY A 25 -14.252 20.447 6.240 1.00 0.00 N ATOM 372 CA GLY A 25 -14.875 21.497 7.079 1.00 0.00 C ATOM 373 C GLY A 25 -15.401 22.679 6.262 1.00 0.00 C ATOM 374 O GLY A 25 -16.501 23.144 6.487 1.00 0.00 O ATOM 0 H GLY A 25 -13.232 20.452 6.254 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -15.696 21.061 7.647 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -14.144 21.858 7.802 1.00 0.00 H new ATOM 378 N GLU A 26 -14.587 23.124 5.341 1.00 0.00 N ATOM 379 CA GLU A 26 -14.956 24.270 4.458 1.00 0.00 C ATOM 380 C GLU A 26 -16.059 23.896 3.457 1.00 0.00 C ATOM 381 O GLU A 26 -16.925 24.691 3.150 1.00 0.00 O ATOM 382 CB GLU A 26 -13.700 24.710 3.695 1.00 0.00 C ATOM 383 CG GLU A 26 -12.568 25.106 4.669 1.00 0.00 C ATOM 384 CD GLU A 26 -12.823 26.495 5.283 1.00 0.00 C ATOM 385 OE1 GLU A 26 -13.707 26.584 6.121 1.00 0.00 O ATOM 386 OE2 GLU A 26 -12.113 27.397 4.875 1.00 0.00 O ATOM 0 H GLU A 26 -13.663 22.733 5.160 1.00 0.00 H new ATOM 0 HA GLU A 26 -15.343 25.077 5.080 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.361 23.900 3.049 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.940 25.554 3.049 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -12.491 24.363 5.463 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -11.614 25.108 4.141 1.00 0.00 H new ATOM 393 N HIS A 27 -15.970 22.680 2.986 1.00 0.00 N ATOM 394 CA HIS A 27 -16.919 22.105 2.000 1.00 0.00 C ATOM 395 C HIS A 27 -17.413 20.733 2.512 1.00 0.00 C ATOM 396 O HIS A 27 -16.992 19.701 2.021 1.00 0.00 O ATOM 397 CB HIS A 27 -16.161 21.987 0.660 1.00 0.00 C ATOM 398 CG HIS A 27 -15.465 23.325 0.389 1.00 0.00 C ATOM 399 ND1 HIS A 27 -16.071 24.446 0.185 1.00 0.00 N ATOM 400 CD2 HIS A 27 -14.119 23.640 0.315 1.00 0.00 C ATOM 401 CE1 HIS A 27 -15.198 25.384 -0.001 1.00 0.00 C ATOM 402 NE2 HIS A 27 -13.973 24.928 0.070 1.00 0.00 N ATOM 0 H HIS A 27 -15.234 22.031 3.265 1.00 0.00 H new ATOM 0 HA HIS A 27 -17.800 22.732 1.861 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -15.430 21.180 0.706 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -16.852 21.746 -0.148 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -13.309 22.936 0.439 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -15.450 26.417 -0.192 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.103 25.450 -0.039 1.00 0.00 H new ATOM 410 N PRO A 28 -18.300 20.747 3.485 1.00 0.00 N ATOM 411 CA PRO A 28 -19.144 19.565 3.847 1.00 0.00 C ATOM 412 C PRO A 28 -20.258 19.343 2.803 1.00 0.00 C ATOM 413 O PRO A 28 -21.379 18.993 3.114 1.00 0.00 O ATOM 414 CB PRO A 28 -19.698 19.893 5.246 1.00 0.00 C ATOM 415 CG PRO A 28 -18.967 21.196 5.671 1.00 0.00 C ATOM 416 CD PRO A 28 -18.566 21.897 4.373 1.00 0.00 C ATOM 0 HA PRO A 28 -18.581 18.632 3.858 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -20.778 20.037 5.219 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -19.502 19.083 5.948 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -19.618 21.831 6.272 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -18.091 20.971 6.280 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -19.362 22.536 3.989 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.686 22.527 4.502 1.00 0.00 H new ATOM 424 N GLY A 29 -19.864 19.568 1.581 1.00 0.00 N ATOM 425 CA GLY A 29 -20.732 19.428 0.382 1.00 0.00 C ATOM 426 C GLY A 29 -20.076 18.448 -0.602 1.00 0.00 C ATOM 427 O GLY A 29 -20.703 18.011 -1.547 1.00 0.00 O ATOM 0 H GLY A 29 -18.914 19.862 1.356 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -21.718 19.066 0.672 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.876 20.398 -0.093 1.00 0.00 H new ATOM 431 N LEU A 30 -18.829 18.135 -0.341 1.00 0.00 N ATOM 432 CA LEU A 30 -18.053 17.200 -1.198 1.00 0.00 C ATOM 433 C LEU A 30 -18.256 15.758 -0.704 1.00 0.00 C ATOM 434 O LEU A 30 -18.768 15.513 0.372 1.00 0.00 O ATOM 435 CB LEU A 30 -16.551 17.552 -1.108 1.00 0.00 C ATOM 436 CG LEU A 30 -16.242 19.030 -1.406 1.00 0.00 C ATOM 437 CD1 LEU A 30 -14.711 19.253 -1.331 1.00 0.00 C ATOM 438 CD2 LEU A 30 -16.760 19.483 -2.785 1.00 0.00 C ATOM 0 H LEU A 30 -18.308 18.503 0.455 1.00 0.00 H new ATOM 0 HA LEU A 30 -18.396 17.288 -2.229 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.189 17.309 -0.109 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.998 16.926 -1.808 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.760 19.629 -0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -14.485 20.298 -1.541 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -14.355 18.998 -0.333 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -14.215 18.620 -2.066 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -16.513 20.533 -2.939 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -16.292 18.882 -3.565 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -17.842 19.355 -2.828 1.00 0.00 H new ATOM 450 N SER A 31 -17.829 14.862 -1.547 1.00 0.00 N ATOM 451 CA SER A 31 -17.896 13.395 -1.313 1.00 0.00 C ATOM 452 C SER A 31 -16.449 12.917 -1.191 1.00 0.00 C ATOM 453 O SER A 31 -15.535 13.695 -1.360 1.00 0.00 O ATOM 454 CB SER A 31 -18.554 12.697 -2.506 1.00 0.00 C ATOM 455 OG SER A 31 -19.833 13.306 -2.609 1.00 0.00 O ATOM 0 H SER A 31 -17.410 15.107 -2.444 1.00 0.00 H new ATOM 0 HA SER A 31 -18.481 13.168 -0.421 1.00 0.00 H new ATOM 0 HB2 SER A 31 -17.973 12.836 -3.418 1.00 0.00 H new ATOM 0 HB3 SER A 31 -18.637 11.623 -2.342 1.00 0.00 H new ATOM 0 HG SER A 31 -19.785 14.064 -3.228 1.00 0.00 H new ATOM 461 N ILE A 32 -16.269 11.654 -0.921 1.00 0.00 N ATOM 462 CA ILE A 32 -14.888 11.086 -0.783 1.00 0.00 C ATOM 463 C ILE A 32 -14.223 10.971 -2.179 1.00 0.00 C ATOM 464 O ILE A 32 -13.108 10.514 -2.331 1.00 0.00 O ATOM 465 CB ILE A 32 -15.072 9.722 -0.088 1.00 0.00 C ATOM 466 CG1 ILE A 32 -13.892 9.349 0.839 1.00 0.00 C ATOM 467 CG2 ILE A 32 -15.371 8.582 -1.101 1.00 0.00 C ATOM 468 CD1 ILE A 32 -12.518 9.267 0.144 1.00 0.00 C ATOM 0 H ILE A 32 -17.024 10.981 -0.788 1.00 0.00 H new ATOM 0 HA ILE A 32 -14.223 11.717 -0.194 1.00 0.00 H new ATOM 0 HB ILE A 32 -15.948 9.836 0.551 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -13.833 10.085 1.641 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -14.105 8.387 1.304 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -15.493 7.641 -0.564 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -16.287 8.810 -1.646 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -14.543 8.494 -1.805 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -11.756 9.000 0.876 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -12.551 8.509 -0.639 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -12.275 10.234 -0.297 1.00 0.00 H new ATOM 480 N GLY A 33 -14.968 11.403 -3.151 1.00 0.00 N ATOM 481 CA GLY A 33 -14.523 11.388 -4.578 1.00 0.00 C ATOM 482 C GLY A 33 -14.347 12.819 -5.090 1.00 0.00 C ATOM 483 O GLY A 33 -13.825 13.028 -6.167 1.00 0.00 O ATOM 0 H GLY A 33 -15.905 11.782 -3.014 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.583 10.843 -4.668 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.256 10.862 -5.190 1.00 0.00 H new ATOM 487 N ASP A 34 -14.779 13.755 -4.282 1.00 0.00 N ATOM 488 CA ASP A 34 -14.701 15.205 -4.605 1.00 0.00 C ATOM 489 C ASP A 34 -13.536 15.744 -3.813 1.00 0.00 C ATOM 490 O ASP A 34 -12.659 16.377 -4.354 1.00 0.00 O ATOM 491 CB ASP A 34 -15.980 15.903 -4.176 1.00 0.00 C ATOM 492 CG ASP A 34 -17.205 15.492 -5.017 1.00 0.00 C ATOM 493 OD1 ASP A 34 -17.112 15.603 -6.226 1.00 0.00 O ATOM 494 OD2 ASP A 34 -18.179 15.091 -4.401 1.00 0.00 O ATOM 0 H ASP A 34 -15.200 13.559 -3.374 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.574 15.370 -5.675 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.175 15.679 -3.127 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.841 16.981 -4.251 1.00 0.00 H new ATOM 499 N VAL A 35 -13.565 15.468 -2.540 1.00 0.00 N ATOM 500 CA VAL A 35 -12.484 15.920 -1.620 1.00 0.00 C ATOM 501 C VAL A 35 -11.182 15.367 -2.204 1.00 0.00 C ATOM 502 O VAL A 35 -10.145 15.993 -2.183 1.00 0.00 O ATOM 503 CB VAL A 35 -12.750 15.332 -0.215 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.565 15.626 0.732 1.00 0.00 C ATOM 505 CG2 VAL A 35 -14.009 15.969 0.394 1.00 0.00 C ATOM 0 H VAL A 35 -14.309 14.936 -2.088 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.435 17.005 -1.526 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.881 14.255 -0.325 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.772 15.204 1.715 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.657 15.178 0.329 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.429 16.704 0.821 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -14.188 15.548 1.383 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.867 17.046 0.478 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.867 15.765 -0.247 1.00 0.00 H new ATOM 515 N ALA A 36 -11.332 14.183 -2.729 1.00 0.00 N ATOM 516 CA ALA A 36 -10.225 13.426 -3.345 1.00 0.00 C ATOM 517 C ALA A 36 -9.774 13.977 -4.685 1.00 0.00 C ATOM 518 O ALA A 36 -8.586 14.159 -4.870 1.00 0.00 O ATOM 519 CB ALA A 36 -10.707 11.994 -3.476 1.00 0.00 C ATOM 0 H ALA A 36 -12.226 13.693 -2.753 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.341 13.504 -2.712 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.923 11.386 -3.928 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.948 11.599 -2.489 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.597 11.966 -4.105 1.00 0.00 H new ATOM 525 N LYS A 37 -10.682 14.237 -5.592 1.00 0.00 N ATOM 526 CA LYS A 37 -10.219 14.776 -6.910 1.00 0.00 C ATOM 527 C LYS A 37 -9.913 16.279 -6.829 1.00 0.00 C ATOM 528 O LYS A 37 -9.255 16.818 -7.696 1.00 0.00 O ATOM 529 CB LYS A 37 -11.300 14.523 -7.983 1.00 0.00 C ATOM 530 CG LYS A 37 -12.560 15.359 -7.743 1.00 0.00 C ATOM 531 CD LYS A 37 -13.544 15.060 -8.888 1.00 0.00 C ATOM 532 CE LYS A 37 -14.956 15.474 -8.477 1.00 0.00 C ATOM 533 NZ LYS A 37 -15.891 15.290 -9.623 1.00 0.00 N ATOM 0 H LYS A 37 -11.688 14.106 -5.487 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.298 14.259 -7.181 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.894 14.756 -8.967 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.563 13.465 -7.989 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.006 15.110 -6.780 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.315 16.421 -7.716 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.244 15.598 -9.787 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.523 13.998 -9.130 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -15.287 14.877 -7.627 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -14.960 16.516 -8.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -16.850 15.573 -9.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -15.580 15.878 -10.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -15.896 14.290 -9.910 1.00 0.00 H new ATOM 547 N LYS A 38 -10.396 16.905 -5.785 1.00 0.00 N ATOM 548 CA LYS A 38 -10.172 18.359 -5.600 1.00 0.00 C ATOM 549 C LYS A 38 -8.787 18.503 -4.984 1.00 0.00 C ATOM 550 O LYS A 38 -7.953 19.203 -5.522 1.00 0.00 O ATOM 551 CB LYS A 38 -11.233 18.945 -4.643 1.00 0.00 C ATOM 552 CG LYS A 38 -11.130 20.482 -4.617 1.00 0.00 C ATOM 553 CD LYS A 38 -11.691 21.054 -5.943 1.00 0.00 C ATOM 554 CE LYS A 38 -11.433 22.565 -6.023 1.00 0.00 C ATOM 555 NZ LYS A 38 -12.067 23.263 -4.869 1.00 0.00 N ATOM 0 H LYS A 38 -10.942 16.459 -5.048 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.247 18.893 -6.547 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.230 18.645 -4.965 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.089 18.546 -3.639 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -11.688 20.881 -3.770 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.092 20.786 -4.486 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.223 20.553 -6.790 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.761 20.857 -6.008 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.360 22.757 -6.027 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.831 22.959 -6.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.062 24.289 -5.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.048 22.935 -4.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -11.534 23.053 -4.001 1.00 0.00 H new ATOM 569 N LEU A 39 -8.552 17.831 -3.884 1.00 0.00 N ATOM 570 CA LEU A 39 -7.221 17.935 -3.244 1.00 0.00 C ATOM 571 C LEU A 39 -6.260 17.063 -4.096 1.00 0.00 C ATOM 572 O LEU A 39 -5.060 17.221 -4.025 1.00 0.00 O ATOM 573 CB LEU A 39 -7.457 17.490 -1.750 1.00 0.00 C ATOM 574 CG LEU A 39 -6.778 16.183 -1.396 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.401 16.530 -0.853 1.00 0.00 C ATOM 576 CD2 LEU A 39 -7.503 15.453 -0.272 1.00 0.00 C ATOM 0 H LEU A 39 -9.221 17.223 -3.412 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.758 18.921 -3.208 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -7.092 18.272 -1.084 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.528 17.394 -1.572 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.759 15.552 -2.284 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.875 15.614 -0.584 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.834 17.065 -1.615 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.506 17.160 0.030 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.984 14.521 -0.049 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.519 16.081 0.619 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.525 15.234 -0.580 1.00 0.00 H new ATOM 588 N GLY A 40 -6.810 16.180 -4.902 1.00 0.00 N ATOM 589 CA GLY A 40 -5.962 15.293 -5.771 1.00 0.00 C ATOM 590 C GLY A 40 -5.389 16.173 -6.866 1.00 0.00 C ATOM 591 O GLY A 40 -4.315 15.936 -7.383 1.00 0.00 O ATOM 0 H GLY A 40 -7.815 16.035 -4.996 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.165 14.830 -5.190 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.557 14.485 -6.196 1.00 0.00 H new ATOM 595 N GLU A 41 -6.145 17.190 -7.179 1.00 0.00 N ATOM 596 CA GLU A 41 -5.722 18.140 -8.222 1.00 0.00 C ATOM 597 C GLU A 41 -4.652 18.986 -7.547 1.00 0.00 C ATOM 598 O GLU A 41 -3.561 19.100 -8.067 1.00 0.00 O ATOM 599 CB GLU A 41 -6.916 18.965 -8.618 1.00 0.00 C ATOM 600 CG GLU A 41 -6.520 19.955 -9.698 1.00 0.00 C ATOM 601 CD GLU A 41 -7.689 20.907 -10.001 1.00 0.00 C ATOM 602 OE1 GLU A 41 -8.039 21.645 -9.093 1.00 0.00 O ATOM 603 OE2 GLU A 41 -8.167 20.846 -11.121 1.00 0.00 O ATOM 0 H GLU A 41 -7.045 17.397 -6.747 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.337 17.672 -9.128 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.714 18.317 -8.981 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.307 19.496 -7.750 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.650 20.527 -9.376 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.233 19.421 -10.604 1.00 0.00 H new ATOM 610 N MET A 42 -5.002 19.555 -6.414 1.00 0.00 N ATOM 611 CA MET A 42 -4.039 20.406 -5.642 1.00 0.00 C ATOM 612 C MET A 42 -2.669 19.738 -5.682 1.00 0.00 C ATOM 613 O MET A 42 -1.672 20.345 -6.002 1.00 0.00 O ATOM 614 CB MET A 42 -4.527 20.518 -4.220 1.00 0.00 C ATOM 615 CG MET A 42 -5.827 21.351 -4.190 1.00 0.00 C ATOM 616 SD MET A 42 -5.720 23.085 -4.707 1.00 0.00 S ATOM 617 CE MET A 42 -6.375 22.914 -6.389 1.00 0.00 C ATOM 0 H MET A 42 -5.924 19.464 -5.988 1.00 0.00 H new ATOM 0 HA MET A 42 -3.967 21.405 -6.073 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.708 19.526 -3.806 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.766 20.989 -3.598 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.560 20.855 -4.826 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.219 21.326 -3.173 1.00 0.00 H new ATOM 0 HE1 MET A 42 -5.942 23.683 -7.028 1.00 0.00 H new ATOM 0 HE2 MET A 42 -6.119 21.930 -6.781 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.459 23.026 -6.370 1.00 0.00 H new ATOM 627 N TRP A 43 -2.700 18.480 -5.336 1.00 0.00 N ATOM 628 CA TRP A 43 -1.501 17.605 -5.310 1.00 0.00 C ATOM 629 C TRP A 43 -0.777 17.677 -6.641 1.00 0.00 C ATOM 630 O TRP A 43 0.399 17.984 -6.693 1.00 0.00 O ATOM 631 CB TRP A 43 -1.963 16.191 -5.048 1.00 0.00 C ATOM 632 CG TRP A 43 -0.774 15.254 -5.164 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.603 14.374 -6.171 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.265 15.178 -4.318 1.00 0.00 C ATOM 635 NE1 TRP A 43 0.543 13.811 -5.875 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.151 14.222 -4.776 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.541 15.871 -3.149 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.315 13.961 -4.070 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.701 15.613 -2.432 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.595 14.654 -2.894 1.00 0.00 C ATOM 0 H TRP A 43 -3.557 18.003 -5.056 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.813 17.929 -4.529 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.405 16.117 -4.054 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.736 15.909 -5.763 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.250 14.181 -7.014 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.948 13.087 -6.468 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.153 16.618 -2.793 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.008 13.217 -4.433 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.908 16.154 -1.521 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.501 14.447 -2.345 1.00 0.00 H new ATOM 651 N ASN A 44 -1.542 17.386 -7.667 1.00 0.00 N ATOM 652 CA ASN A 44 -0.980 17.402 -9.046 1.00 0.00 C ATOM 653 C ASN A 44 -0.202 18.721 -9.257 1.00 0.00 C ATOM 654 O ASN A 44 0.819 18.726 -9.915 1.00 0.00 O ATOM 655 CB ASN A 44 -2.184 17.194 -10.048 1.00 0.00 C ATOM 656 CG ASN A 44 -2.487 18.374 -10.982 1.00 0.00 C ATOM 657 OD1 ASN A 44 -3.622 19.000 -10.845 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -1.702 18.729 -11.841 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.530 17.139 -7.604 1.00 0.00 H new ATOM 0 HA ASN A 44 -0.263 16.600 -9.221 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -1.976 16.316 -10.659 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.081 16.974 -9.468 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -0.813 18.242 -11.952 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.933 19.514 -12.450 1.00 0.00 H new ATOM 665 N ASN A 45 -0.725 19.780 -8.681 1.00 0.00 N ATOM 666 CA ASN A 45 -0.091 21.135 -8.782 1.00 0.00 C ATOM 667 C ASN A 45 0.293 21.751 -7.397 1.00 0.00 C ATOM 668 O ASN A 45 0.121 22.943 -7.204 1.00 0.00 O ATOM 669 CB ASN A 45 -1.101 22.042 -9.526 1.00 0.00 C ATOM 670 CG ASN A 45 -2.406 22.134 -8.705 1.00 0.00 C ATOM 671 OD1 ASN A 45 -3.491 21.554 -9.135 1.00 0.00 O flip ATOM 672 ND2 ASN A 45 -2.455 22.740 -7.653 1.00 0.00 N flip ATOM 0 H ASN A 45 -1.585 19.760 -8.133 1.00 0.00 H new ATOM 0 HA ASN A 45 0.853 21.048 -9.320 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -0.677 23.036 -9.670 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.309 21.638 -10.517 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.621 23.204 -7.292 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.330 22.785 -7.131 1.00 0.00 H new ATOM 679 N THR A 46 0.810 20.967 -6.473 1.00 0.00 N ATOM 680 CA THR A 46 1.172 21.555 -5.133 1.00 0.00 C ATOM 681 C THR A 46 2.346 22.529 -5.302 1.00 0.00 C ATOM 682 O THR A 46 2.287 23.666 -4.879 1.00 0.00 O ATOM 683 CB THR A 46 1.533 20.389 -4.115 1.00 0.00 C ATOM 684 OG1 THR A 46 1.943 21.064 -2.934 1.00 0.00 O ATOM 685 CG2 THR A 46 2.747 19.492 -4.469 1.00 0.00 C ATOM 0 H THR A 46 0.994 19.970 -6.582 1.00 0.00 H new ATOM 0 HA THR A 46 0.324 22.107 -4.728 1.00 0.00 H new ATOM 0 HB THR A 46 0.660 19.738 -4.076 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.568 20.498 -2.434 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.882 18.739 -3.692 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.569 18.999 -5.425 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.645 20.106 -4.539 1.00 0.00 H new ATOM 693 N ALA A 47 3.371 22.020 -5.923 1.00 0.00 N ATOM 694 CA ALA A 47 4.619 22.780 -6.203 1.00 0.00 C ATOM 695 C ALA A 47 5.430 21.892 -7.138 1.00 0.00 C ATOM 696 O ALA A 47 5.885 22.315 -8.182 1.00 0.00 O ATOM 697 CB ALA A 47 5.426 23.027 -4.910 1.00 0.00 C ATOM 0 H ALA A 47 3.393 21.059 -6.264 1.00 0.00 H new ATOM 0 HA ALA A 47 4.393 23.756 -6.633 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.332 23.584 -5.148 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.821 23.600 -4.207 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.695 22.071 -4.461 1.00 0.00 H new ATOM 703 N ALA A 48 5.547 20.678 -6.656 1.00 0.00 N ATOM 704 CA ALA A 48 6.273 19.523 -7.271 1.00 0.00 C ATOM 705 C ALA A 48 7.507 19.407 -6.389 1.00 0.00 C ATOM 706 O ALA A 48 7.971 18.329 -6.069 1.00 0.00 O ATOM 707 CB ALA A 48 6.727 19.778 -8.734 1.00 0.00 C ATOM 0 H ALA A 48 5.120 20.423 -5.766 1.00 0.00 H new ATOM 0 HA ALA A 48 5.637 18.639 -7.321 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.246 18.897 -9.113 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.855 19.981 -9.356 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.399 20.635 -8.762 1.00 0.00 H new ATOM 713 N ASP A 49 7.973 20.572 -6.015 1.00 0.00 N ATOM 714 CA ASP A 49 9.168 20.700 -5.148 1.00 0.00 C ATOM 715 C ASP A 49 8.681 20.679 -3.681 1.00 0.00 C ATOM 716 O ASP A 49 9.392 21.053 -2.767 1.00 0.00 O ATOM 717 CB ASP A 49 9.852 22.030 -5.503 1.00 0.00 C ATOM 718 CG ASP A 49 10.005 22.128 -7.036 1.00 0.00 C ATOM 719 OD1 ASP A 49 10.779 21.347 -7.562 1.00 0.00 O ATOM 720 OD2 ASP A 49 9.328 22.979 -7.594 1.00 0.00 O ATOM 0 H ASP A 49 7.556 21.462 -6.287 1.00 0.00 H new ATOM 0 HA ASP A 49 9.884 19.890 -5.289 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.262 22.867 -5.130 1.00 0.00 H new ATOM 0 HB3 ASP A 49 10.829 22.090 -5.023 1.00 0.00 H new ATOM 725 N ASP A 50 7.457 20.229 -3.535 1.00 0.00 N ATOM 726 CA ASP A 50 6.758 20.100 -2.222 1.00 0.00 C ATOM 727 C ASP A 50 6.296 18.644 -2.114 1.00 0.00 C ATOM 728 O ASP A 50 6.008 18.165 -1.034 1.00 0.00 O ATOM 729 CB ASP A 50 5.533 21.022 -2.170 1.00 0.00 C ATOM 730 CG ASP A 50 4.779 20.792 -0.844 1.00 0.00 C ATOM 731 OD1 ASP A 50 5.323 21.197 0.170 1.00 0.00 O ATOM 732 OD2 ASP A 50 3.704 20.217 -0.921 1.00 0.00 O ATOM 0 H ASP A 50 6.885 19.929 -4.324 1.00 0.00 H new ATOM 0 HA ASP A 50 7.424 20.378 -1.405 1.00 0.00 H new ATOM 0 HB2 ASP A 50 5.844 22.064 -2.249 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.875 20.820 -3.016 1.00 0.00 H new ATOM 737 N LYS A 51 6.234 17.977 -3.242 1.00 0.00 N ATOM 738 CA LYS A 51 5.802 16.556 -3.248 1.00 0.00 C ATOM 739 C LYS A 51 7.025 15.784 -2.827 1.00 0.00 C ATOM 740 O LYS A 51 6.937 15.006 -1.907 1.00 0.00 O ATOM 741 CB LYS A 51 5.407 16.042 -4.641 1.00 0.00 C ATOM 742 CG LYS A 51 4.189 16.774 -5.193 1.00 0.00 C ATOM 743 CD LYS A 51 3.532 15.905 -6.295 1.00 0.00 C ATOM 744 CE LYS A 51 3.313 16.642 -7.603 1.00 0.00 C ATOM 745 NZ LYS A 51 4.605 16.919 -8.287 1.00 0.00 N ATOM 0 H LYS A 51 6.466 18.362 -4.158 1.00 0.00 H new ATOM 0 HA LYS A 51 4.929 16.443 -2.605 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.246 16.167 -5.325 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.195 14.974 -4.587 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.475 16.971 -4.394 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.484 17.740 -5.602 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.159 15.033 -6.480 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.573 15.536 -5.931 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.673 16.048 -8.255 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.791 17.580 -7.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.626 17.910 -8.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 5.391 16.748 -7.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.702 16.293 -9.112 1.00 0.00 H new ATOM 759 N GLN A 52 8.113 16.018 -3.521 1.00 0.00 N ATOM 760 CA GLN A 52 9.422 15.351 -3.250 1.00 0.00 C ATOM 761 C GLN A 52 9.568 14.763 -1.825 1.00 0.00 C ATOM 762 O GLN A 52 9.815 13.580 -1.724 1.00 0.00 O ATOM 763 CB GLN A 52 10.550 16.391 -3.542 1.00 0.00 C ATOM 764 CG GLN A 52 11.751 15.706 -4.232 1.00 0.00 C ATOM 765 CD GLN A 52 11.385 15.170 -5.638 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.172 15.302 -6.109 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.220 14.621 -6.328 1.00 0.00 N flip ATOM 0 H GLN A 52 8.144 16.676 -4.300 1.00 0.00 H new ATOM 0 HA GLN A 52 9.493 14.482 -3.904 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.163 17.187 -4.178 1.00 0.00 H new ATOM 0 HB3 GLN A 52 10.874 16.856 -2.611 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.573 16.416 -4.318 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.104 14.883 -3.611 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.173 14.507 -5.982 1.00 0.00 H new ATOM 0 HE22 GLN A 52 11.969 14.274 -7.254 1.00 0.00 H new ATOM 776 N PRO A 53 9.416 15.536 -0.768 1.00 0.00 N ATOM 777 CA PRO A 53 9.376 15.000 0.627 1.00 0.00 C ATOM 778 C PRO A 53 8.372 13.849 0.836 1.00 0.00 C ATOM 779 O PRO A 53 8.742 12.765 1.239 1.00 0.00 O ATOM 780 CB PRO A 53 9.061 16.233 1.490 1.00 0.00 C ATOM 781 CG PRO A 53 8.371 17.185 0.490 1.00 0.00 C ATOM 782 CD PRO A 53 9.238 17.013 -0.759 1.00 0.00 C ATOM 0 HA PRO A 53 10.321 14.528 0.896 1.00 0.00 H new ATOM 0 HB2 PRO A 53 8.409 15.984 2.327 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.965 16.674 1.910 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.333 16.905 0.309 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.365 18.216 0.845 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.743 17.376 -1.660 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.187 17.544 -0.681 1.00 0.00 H new ATOM 790 N TYR A 54 7.127 14.123 0.534 1.00 0.00 N ATOM 791 CA TYR A 54 6.042 13.096 0.697 1.00 0.00 C ATOM 792 C TYR A 54 6.343 11.907 -0.211 1.00 0.00 C ATOM 793 O TYR A 54 6.292 10.758 0.183 1.00 0.00 O ATOM 794 CB TYR A 54 4.684 13.719 0.315 1.00 0.00 C ATOM 795 CG TYR A 54 4.351 14.883 1.261 1.00 0.00 C ATOM 796 CD1 TYR A 54 4.219 14.686 2.625 1.00 0.00 C ATOM 797 CD2 TYR A 54 4.183 16.156 0.754 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.926 15.744 3.459 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.893 17.213 1.588 1.00 0.00 C ATOM 800 CZ TYR A 54 3.762 17.015 2.945 1.00 0.00 C ATOM 801 OH TYR A 54 3.475 18.080 3.772 1.00 0.00 O ATOM 0 H TYR A 54 6.809 15.024 0.177 1.00 0.00 H new ATOM 0 HA TYR A 54 6.000 12.760 1.733 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.715 14.075 -0.715 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.901 12.963 0.367 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.346 13.697 3.039 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.280 16.325 -0.308 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.824 15.578 4.521 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.768 18.203 1.176 1.00 0.00 H new ATOM 0 HH TYR A 54 2.755 17.831 4.388 1.00 0.00 H new ATOM 811 N GLU A 55 6.647 12.250 -1.428 1.00 0.00 N ATOM 812 CA GLU A 55 6.980 11.232 -2.460 1.00 0.00 C ATOM 813 C GLU A 55 8.087 10.276 -1.987 1.00 0.00 C ATOM 814 O GLU A 55 7.908 9.073 -1.990 1.00 0.00 O ATOM 815 CB GLU A 55 7.380 12.016 -3.728 1.00 0.00 C ATOM 816 CG GLU A 55 6.386 11.695 -4.860 1.00 0.00 C ATOM 817 CD GLU A 55 6.792 12.426 -6.156 1.00 0.00 C ATOM 818 OE1 GLU A 55 6.811 13.647 -6.119 1.00 0.00 O ATOM 819 OE2 GLU A 55 7.062 11.718 -7.114 1.00 0.00 O ATOM 0 H GLU A 55 6.680 13.214 -1.759 1.00 0.00 H new ATOM 0 HA GLU A 55 6.125 10.587 -2.664 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.381 13.086 -3.522 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.392 11.748 -4.031 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.359 10.619 -5.035 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.380 11.995 -4.565 1.00 0.00 H new ATOM 826 N LYS A 56 9.206 10.834 -1.601 1.00 0.00 N ATOM 827 CA LYS A 56 10.371 10.038 -1.108 1.00 0.00 C ATOM 828 C LYS A 56 9.894 8.977 -0.097 1.00 0.00 C ATOM 829 O LYS A 56 10.369 7.857 -0.085 1.00 0.00 O ATOM 830 CB LYS A 56 11.380 11.000 -0.437 1.00 0.00 C ATOM 831 CG LYS A 56 12.708 10.255 -0.145 1.00 0.00 C ATOM 832 CD LYS A 56 13.653 11.100 0.747 1.00 0.00 C ATOM 833 CE LYS A 56 14.015 12.444 0.080 1.00 0.00 C ATOM 834 NZ LYS A 56 14.976 13.189 0.943 1.00 0.00 N ATOM 0 H LYS A 56 9.365 11.842 -1.608 1.00 0.00 H new ATOM 0 HA LYS A 56 10.851 9.526 -1.942 1.00 0.00 H new ATOM 0 HB2 LYS A 56 11.568 11.855 -1.087 1.00 0.00 H new ATOM 0 HB3 LYS A 56 10.961 11.391 0.490 1.00 0.00 H new ATOM 0 HG2 LYS A 56 12.493 9.307 0.348 1.00 0.00 H new ATOM 0 HG3 LYS A 56 13.208 10.020 -1.085 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.175 11.288 1.708 1.00 0.00 H new ATOM 0 HD3 LYS A 56 14.564 10.536 0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 56 14.454 12.267 -0.902 1.00 0.00 H new ATOM 0 HE3 LYS A 56 13.115 13.038 -0.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 15.218 14.094 0.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 14.541 13.370 1.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 15.839 12.623 1.070 1.00 0.00 H new ATOM 848 N LYS A 57 8.946 9.372 0.721 1.00 0.00 N ATOM 849 CA LYS A 57 8.407 8.431 1.753 1.00 0.00 C ATOM 850 C LYS A 57 7.684 7.305 1.028 1.00 0.00 C ATOM 851 O LYS A 57 8.030 6.153 1.198 1.00 0.00 O ATOM 852 CB LYS A 57 7.411 9.160 2.684 1.00 0.00 C ATOM 853 CG LYS A 57 8.133 10.292 3.451 1.00 0.00 C ATOM 854 CD LYS A 57 7.134 11.092 4.323 1.00 0.00 C ATOM 855 CE LYS A 57 6.468 10.170 5.368 1.00 0.00 C ATOM 856 NZ LYS A 57 5.616 10.969 6.292 1.00 0.00 N ATOM 0 H LYS A 57 8.525 10.301 0.718 1.00 0.00 H new ATOM 0 HA LYS A 57 9.225 8.043 2.360 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.589 9.573 2.099 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.976 8.452 3.389 1.00 0.00 H new ATOM 0 HG2 LYS A 57 8.915 9.869 4.082 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.622 10.962 2.744 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.654 11.907 4.827 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.371 11.544 3.690 1.00 0.00 H new ATOM 0 HE2 LYS A 57 5.863 9.416 4.865 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.233 9.639 5.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 5.174 10.337 6.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.203 11.672 6.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 4.876 11.456 5.748 1.00 0.00 H new ATOM 870 N ALA A 58 6.698 7.677 0.247 1.00 0.00 N ATOM 871 CA ALA A 58 5.903 6.670 -0.535 1.00 0.00 C ATOM 872 C ALA A 58 6.842 5.587 -1.089 1.00 0.00 C ATOM 873 O ALA A 58 6.627 4.406 -0.898 1.00 0.00 O ATOM 874 CB ALA A 58 5.181 7.380 -1.695 1.00 0.00 C ATOM 0 H ALA A 58 6.405 8.645 0.115 1.00 0.00 H new ATOM 0 HA ALA A 58 5.166 6.201 0.117 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.603 6.652 -2.264 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.512 8.142 -1.295 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.916 7.850 -2.348 1.00 0.00 H new ATOM 880 N ALA A 59 7.866 6.060 -1.761 1.00 0.00 N ATOM 881 CA ALA A 59 8.887 5.153 -2.368 1.00 0.00 C ATOM 882 C ALA A 59 9.438 4.194 -1.298 1.00 0.00 C ATOM 883 O ALA A 59 9.294 2.997 -1.417 1.00 0.00 O ATOM 884 CB ALA A 59 10.029 6.006 -2.961 1.00 0.00 C ATOM 0 H ALA A 59 8.038 7.053 -1.916 1.00 0.00 H new ATOM 0 HA ALA A 59 8.429 4.561 -3.160 1.00 0.00 H new ATOM 0 HB1 ALA A 59 10.779 5.352 -3.406 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.627 6.671 -3.726 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.489 6.599 -2.170 1.00 0.00 H new ATOM 890 N LYS A 60 10.048 4.751 -0.282 1.00 0.00 N ATOM 891 CA LYS A 60 10.635 3.955 0.839 1.00 0.00 C ATOM 892 C LYS A 60 9.699 2.831 1.310 1.00 0.00 C ATOM 893 O LYS A 60 10.116 1.705 1.501 1.00 0.00 O ATOM 894 CB LYS A 60 10.957 4.939 1.984 1.00 0.00 C ATOM 895 CG LYS A 60 11.721 4.207 3.115 1.00 0.00 C ATOM 896 CD LYS A 60 12.219 5.214 4.183 1.00 0.00 C ATOM 897 CE LYS A 60 13.307 6.142 3.593 1.00 0.00 C ATOM 898 NZ LYS A 60 13.841 7.038 4.656 1.00 0.00 N ATOM 0 H LYS A 60 10.167 5.759 -0.181 1.00 0.00 H new ATOM 0 HA LYS A 60 11.541 3.454 0.498 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.557 5.766 1.605 1.00 0.00 H new ATOM 0 HB3 LYS A 60 10.035 5.368 2.376 1.00 0.00 H new ATOM 0 HG2 LYS A 60 11.069 3.468 3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.569 3.665 2.696 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.382 5.811 4.546 1.00 0.00 H new ATOM 0 HD3 LYS A 60 12.620 4.674 5.040 1.00 0.00 H new ATOM 0 HE2 LYS A 60 14.115 5.546 3.169 1.00 0.00 H new ATOM 0 HE3 LYS A 60 12.889 6.736 2.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 14.571 7.659 4.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 13.069 7.618 5.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 14.256 6.464 5.417 1.00 0.00 H new ATOM 912 N LEU A 61 8.443 3.158 1.485 1.00 0.00 N ATOM 913 CA LEU A 61 7.474 2.110 1.941 1.00 0.00 C ATOM 914 C LEU A 61 7.288 1.063 0.845 1.00 0.00 C ATOM 915 O LEU A 61 7.509 -0.104 1.102 1.00 0.00 O ATOM 916 CB LEU A 61 6.160 2.815 2.294 1.00 0.00 C ATOM 917 CG LEU A 61 6.488 3.964 3.292 1.00 0.00 C ATOM 918 CD1 LEU A 61 5.183 4.579 3.776 1.00 0.00 C ATOM 919 CD2 LEU A 61 7.356 3.471 4.490 1.00 0.00 C ATOM 0 H LEU A 61 8.050 4.087 1.336 1.00 0.00 H new ATOM 0 HA LEU A 61 7.844 1.583 2.821 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.687 3.213 1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.457 2.111 2.740 1.00 0.00 H new ATOM 0 HG LEU A 61 7.082 4.718 2.775 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.399 5.386 4.476 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.630 4.976 2.925 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.584 3.817 4.274 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.560 4.306 5.160 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.819 2.693 5.033 1.00 0.00 H new ATOM 0 HD23 LEU A 61 8.297 3.068 4.116 1.00 0.00 H new ATOM 931 N LYS A 62 6.890 1.477 -0.334 1.00 0.00 N ATOM 932 CA LYS A 62 6.698 0.509 -1.468 1.00 0.00 C ATOM 933 C LYS A 62 7.908 -0.452 -1.498 1.00 0.00 C ATOM 934 O LYS A 62 7.768 -1.647 -1.650 1.00 0.00 O ATOM 935 CB LYS A 62 6.579 1.337 -2.756 1.00 0.00 C ATOM 936 CG LYS A 62 6.329 0.417 -3.979 1.00 0.00 C ATOM 937 CD LYS A 62 5.599 1.222 -5.083 1.00 0.00 C ATOM 938 CE LYS A 62 6.421 2.451 -5.537 1.00 0.00 C ATOM 939 NZ LYS A 62 5.562 3.329 -6.382 1.00 0.00 N ATOM 0 H LYS A 62 6.688 2.450 -0.564 1.00 0.00 H new ATOM 0 HA LYS A 62 5.799 -0.097 -1.356 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.762 2.052 -2.660 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.491 1.914 -2.909 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.275 0.032 -4.359 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.730 -0.445 -3.684 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.410 0.575 -5.939 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.629 1.551 -4.711 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.783 3.002 -4.669 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.298 2.130 -6.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.110 4.158 -6.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.237 2.799 -7.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.739 3.644 -5.830 1.00 0.00 H new