USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 433 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 LYS NZ :NH3+ -168:sc=-0.00602 (180deg=-0.15) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 CYS SG : rot -15:sc= -0.0872 USER MOD Single : A 11 THR OG1 : rot 169:sc= 1.59 USER MOD Single : A 15 TYR OH : rot 165:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0.183 K(o=0.18,f=-5.5!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.492 USER MOD Single : A 32 HIS : no HD1:sc= -0.131 X(o=-0.13,f=0.02) USER MOD Single : A 35 SER OG : rot -106:sc= 0.14 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 175:sc= -0.231 (180deg=-0.262) USER MOD Single : A 49 ASN : amide:sc= -0.533 X(o=-0.53,f=-0.055) USER MOD Single : A 51 LYS NZ :NH3+ 168:sc= -0.0292 (180deg=-0.214) USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 62 GLN : amide:sc= 0.264 K(o=0.26,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 6 -12.743 0.983 -3.947 1.00 0.00 N ATOM 55 CA LYS A 6 -11.835 1.939 -4.591 1.00 0.00 C ATOM 56 C LYS A 6 -11.022 2.672 -3.521 1.00 0.00 C ATOM 57 O LYS A 6 -10.928 3.902 -3.511 1.00 0.00 O ATOM 58 CB LYS A 6 -12.602 2.929 -5.480 1.00 0.00 C ATOM 59 CG LYS A 6 -13.470 2.253 -6.534 1.00 0.00 C ATOM 60 CD LYS A 6 -13.076 2.671 -7.945 1.00 0.00 C ATOM 61 CE LYS A 6 -13.376 4.141 -8.208 1.00 0.00 C ATOM 62 NZ LYS A 6 -14.839 4.429 -8.191 1.00 0.00 N ATOM 0 HA LYS A 6 -11.153 1.391 -5.241 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -13.232 3.557 -4.851 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.889 3.588 -5.976 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -13.382 1.171 -6.438 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -14.516 2.505 -6.359 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.012 2.485 -8.095 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -13.612 2.056 -8.668 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.878 4.752 -7.455 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.962 4.427 -9.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -15.010 5.382 -8.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -15.337 3.729 -8.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -15.192 4.377 -7.214 1.00 0.00 H new ATOM 76 N GLU A 7 -10.434 1.881 -2.626 1.00 0.00 N ATOM 77 CA GLU A 7 -9.669 2.399 -1.493 1.00 0.00 C ATOM 78 C GLU A 7 -8.311 2.963 -1.899 1.00 0.00 C ATOM 79 O GLU A 7 -7.572 2.353 -2.674 1.00 0.00 O ATOM 80 CB GLU A 7 -9.476 1.298 -0.446 1.00 0.00 C ATOM 81 CG GLU A 7 -10.782 0.729 0.088 1.00 0.00 C ATOM 82 CD GLU A 7 -10.567 -0.394 1.086 1.00 0.00 C ATOM 83 OE1 GLU A 7 -10.479 -1.564 0.657 1.00 0.00 O ATOM 84 OE2 GLU A 7 -10.486 -0.102 2.298 1.00 0.00 O ATOM 0 H GLU A 7 -10.474 0.863 -2.666 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.246 3.223 -1.074 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.890 0.490 -0.884 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -8.896 1.697 0.386 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.354 1.526 0.562 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.380 0.360 -0.745 1.00 0.00 H new ATOM 91 N TYR A 8 -8.010 4.149 -1.369 1.00 0.00 N ATOM 92 CA TYR A 8 -6.735 4.817 -1.617 1.00 0.00 C ATOM 93 C TYR A 8 -6.066 5.163 -0.287 1.00 0.00 C ATOM 94 O TYR A 8 -6.746 5.284 0.736 1.00 0.00 O ATOM 95 CB TYR A 8 -6.945 6.085 -2.452 1.00 0.00 C ATOM 96 CG TYR A 8 -7.646 5.834 -3.771 1.00 0.00 C ATOM 97 CD1 TYR A 8 -7.112 4.960 -4.709 1.00 0.00 C ATOM 98 CD2 TYR A 8 -8.842 6.474 -4.077 1.00 0.00 C ATOM 99 CE1 TYR A 8 -7.747 4.730 -5.914 1.00 0.00 C ATOM 100 CE2 TYR A 8 -9.484 6.247 -5.280 1.00 0.00 C ATOM 101 CZ TYR A 8 -8.934 5.375 -6.195 1.00 0.00 C ATOM 102 OH TYR A 8 -9.572 5.150 -7.394 1.00 0.00 O ATOM 0 H TYR A 8 -8.640 4.670 -0.759 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.088 4.142 -2.177 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.527 6.800 -1.871 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.977 6.546 -2.647 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.184 4.451 -4.493 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.276 7.159 -3.364 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.316 4.049 -6.633 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.413 6.751 -5.502 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.395 5.681 -7.432 1.00 0.00 H new ATOM 112 N CYS A 9 -4.745 5.327 -0.288 1.00 0.00 N ATOM 113 CA CYS A 9 -4.030 5.657 0.946 1.00 0.00 C ATOM 114 C CYS A 9 -2.873 6.620 0.701 1.00 0.00 C ATOM 115 O CYS A 9 -2.211 6.564 -0.337 1.00 0.00 O ATOM 116 CB CYS A 9 -3.516 4.384 1.625 1.00 0.00 C ATOM 117 SG CYS A 9 -2.658 3.242 0.516 1.00 0.00 S ATOM 0 H CYS A 9 -4.154 5.239 -1.115 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.741 6.156 1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.840 4.665 2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.359 3.864 2.081 1.00 0.00 H new ATOM 0 HG CYS A 9 -2.914 3.561 -0.718 1.00 0.00 H new ATOM 123 N ARG A 10 -2.633 7.501 1.674 1.00 0.00 N ATOM 124 CA ARG A 10 -1.548 8.472 1.591 1.00 0.00 C ATOM 125 C ARG A 10 -0.393 8.016 2.478 1.00 0.00 C ATOM 126 O ARG A 10 -0.600 7.702 3.649 1.00 0.00 O ATOM 127 CB ARG A 10 -2.041 9.855 2.027 1.00 0.00 C ATOM 128 CG ARG A 10 -0.956 10.921 2.057 1.00 0.00 C ATOM 129 CD ARG A 10 -1.500 12.250 2.558 1.00 0.00 C ATOM 130 NE ARG A 10 -2.072 12.138 3.902 1.00 0.00 N ATOM 131 CZ ARG A 10 -3.134 12.830 4.329 1.00 0.00 C ATOM 132 NH1 ARG A 10 -3.745 13.700 3.528 1.00 0.00 N ATOM 133 NH2 ARG A 10 -3.587 12.650 5.565 1.00 0.00 N ATOM 0 H ARG A 10 -3.181 7.559 2.532 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.203 8.541 0.559 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.833 10.177 1.350 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.484 9.775 3.020 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.140 10.594 2.701 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.541 11.049 1.057 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.699 12.990 2.565 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.263 12.612 1.869 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.632 11.490 4.555 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.404 13.845 2.578 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.554 14.222 3.865 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.125 11.985 6.186 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.397 13.176 5.893 1.00 0.00 H new ATOM 147 N THR A 11 0.819 8.002 1.935 1.00 0.00 N ATOM 148 CA THR A 11 1.984 7.552 2.694 1.00 0.00 C ATOM 149 C THR A 11 2.454 8.607 3.693 1.00 0.00 C ATOM 150 O THR A 11 2.752 9.743 3.317 1.00 0.00 O ATOM 151 CB THR A 11 3.149 7.167 1.763 1.00 0.00 C ATOM 152 OG1 THR A 11 3.451 8.247 0.874 1.00 0.00 O ATOM 153 CG2 THR A 11 2.804 5.923 0.959 1.00 0.00 C ATOM 0 H THR A 11 1.022 8.294 0.979 1.00 0.00 H new ATOM 0 HA THR A 11 1.669 6.668 3.248 1.00 0.00 H new ATOM 0 HB THR A 11 4.022 6.956 2.380 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.296 8.064 0.412 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.640 5.667 0.308 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.607 5.094 1.638 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.918 6.115 0.354 1.00 0.00 H new ATOM 161 N LEU A 12 2.514 8.223 4.970 1.00 0.00 N ATOM 162 CA LEU A 12 2.954 9.128 6.030 1.00 0.00 C ATOM 163 C LEU A 12 4.481 9.152 6.145 1.00 0.00 C ATOM 164 O LEU A 12 5.038 10.056 6.766 1.00 0.00 O ATOM 165 CB LEU A 12 2.343 8.714 7.371 1.00 0.00 C ATOM 166 CG LEU A 12 0.813 8.660 7.406 1.00 0.00 C ATOM 167 CD1 LEU A 12 0.327 8.159 8.757 1.00 0.00 C ATOM 168 CD2 LEU A 12 0.224 10.030 7.099 1.00 0.00 C ATOM 0 H LEU A 12 2.262 7.289 5.294 1.00 0.00 H new ATOM 0 HA LEU A 12 2.614 10.131 5.771 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.731 7.731 7.640 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.683 9.411 8.137 1.00 0.00 H new ATOM 0 HG LEU A 12 0.475 7.962 6.640 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.763 8.127 8.763 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.720 7.158 8.937 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.675 8.832 9.541 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.864 9.973 7.128 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.570 10.749 7.841 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.544 10.350 6.107 1.00 0.00 H new ATOM 180 N PHE A 13 5.155 8.156 5.547 1.00 0.00 N ATOM 181 CA PHE A 13 6.615 8.059 5.594 1.00 0.00 C ATOM 182 C PHE A 13 7.126 7.213 4.428 1.00 0.00 C ATOM 183 O PHE A 13 6.391 6.376 3.896 1.00 0.00 O ATOM 184 CB PHE A 13 7.079 7.450 6.922 1.00 0.00 C ATOM 185 CG PHE A 13 6.968 8.391 8.088 1.00 0.00 C ATOM 186 CD1 PHE A 13 7.864 9.438 8.237 1.00 0.00 C ATOM 187 CD2 PHE A 13 5.966 8.232 9.031 1.00 0.00 C ATOM 188 CE1 PHE A 13 7.763 10.309 9.304 1.00 0.00 C ATOM 189 CE2 PHE A 13 5.860 9.098 10.102 1.00 0.00 C ATOM 190 CZ PHE A 13 6.759 10.138 10.239 1.00 0.00 C ATOM 0 H PHE A 13 4.705 7.405 5.024 1.00 0.00 H new ATOM 0 HA PHE A 13 7.025 9.066 5.513 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.488 6.558 7.129 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.116 7.130 6.822 1.00 0.00 H new ATOM 0 HD1 PHE A 13 8.651 9.574 7.510 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.260 7.422 8.928 1.00 0.00 H new ATOM 0 HE1 PHE A 13 8.467 11.122 9.408 1.00 0.00 H new ATOM 0 HE2 PHE A 13 5.075 8.962 10.831 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.678 10.816 11.075 1.00 0.00 H new ATOM 200 N PRO A 14 8.393 7.413 4.010 1.00 0.00 N ATOM 201 CA PRO A 14 8.977 6.663 2.894 1.00 0.00 C ATOM 202 C PRO A 14 9.325 5.220 3.266 1.00 0.00 C ATOM 203 O PRO A 14 9.891 4.953 4.328 1.00 0.00 O ATOM 204 CB PRO A 14 10.244 7.454 2.565 1.00 0.00 C ATOM 205 CG PRO A 14 10.629 8.104 3.850 1.00 0.00 C ATOM 206 CD PRO A 14 9.343 8.386 4.584 1.00 0.00 C ATOM 0 HA PRO A 14 8.282 6.572 2.059 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.035 6.800 2.200 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.058 8.194 1.787 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.276 7.452 4.437 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.183 9.025 3.669 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.457 8.248 5.659 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.009 9.412 4.428 1.00 0.00 H new ATOM 214 N TYR A 15 8.970 4.302 2.370 1.00 0.00 N ATOM 215 CA TYR A 15 9.225 2.875 2.552 1.00 0.00 C ATOM 216 C TYR A 15 10.000 2.326 1.356 1.00 0.00 C ATOM 217 O TYR A 15 9.595 2.514 0.208 1.00 0.00 O ATOM 218 CB TYR A 15 7.900 2.122 2.724 1.00 0.00 C ATOM 219 CG TYR A 15 8.052 0.623 2.874 1.00 0.00 C ATOM 220 CD1 TYR A 15 8.398 0.058 4.095 1.00 0.00 C ATOM 221 CD2 TYR A 15 7.845 -0.228 1.794 1.00 0.00 C ATOM 222 CE1 TYR A 15 8.533 -1.310 4.237 1.00 0.00 C ATOM 223 CE2 TYR A 15 7.979 -1.598 1.928 1.00 0.00 C ATOM 224 CZ TYR A 15 8.322 -2.133 3.151 1.00 0.00 C ATOM 225 OH TYR A 15 8.456 -3.496 3.290 1.00 0.00 O ATOM 0 H TYR A 15 8.496 4.527 1.495 1.00 0.00 H new ATOM 0 HA TYR A 15 9.825 2.732 3.451 1.00 0.00 H new ATOM 0 HB2 TYR A 15 7.384 2.513 3.601 1.00 0.00 H new ATOM 0 HB3 TYR A 15 7.264 2.327 1.863 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.564 0.699 4.948 1.00 0.00 H new ATOM 0 HD2 TYR A 15 7.575 0.188 0.834 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.802 -1.732 5.194 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.816 -2.245 1.079 1.00 0.00 H new ATOM 0 HH TYR A 15 8.049 -3.945 2.520 1.00 0.00 H new ATOM 235 N THR A 16 11.107 1.634 1.632 1.00 0.00 N ATOM 236 CA THR A 16 11.939 1.068 0.574 1.00 0.00 C ATOM 237 C THR A 16 11.797 -0.450 0.526 1.00 0.00 C ATOM 238 O THR A 16 11.862 -1.123 1.557 1.00 0.00 O ATOM 239 CB THR A 16 13.428 1.424 0.771 1.00 0.00 C ATOM 240 OG1 THR A 16 13.586 2.846 0.865 1.00 0.00 O ATOM 241 CG2 THR A 16 14.272 0.894 -0.382 1.00 0.00 C ATOM 0 H THR A 16 11.446 1.454 2.577 1.00 0.00 H new ATOM 0 HA THR A 16 11.594 1.499 -0.366 1.00 0.00 H new ATOM 0 HB THR A 16 13.768 0.957 1.696 1.00 0.00 H new ATOM 0 HG1 THR A 16 14.533 3.062 0.992 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.317 1.158 -0.219 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.176 -0.190 -0.435 1.00 0.00 H new ATOM 0 HG23 THR A 16 13.928 1.335 -1.318 1.00 0.00 H new ATOM 249 N GLY A 17 11.602 -0.982 -0.680 1.00 0.00 N ATOM 250 CA GLY A 17 11.463 -2.416 -0.850 1.00 0.00 C ATOM 251 C GLY A 17 12.802 -3.112 -1.011 1.00 0.00 C ATOM 252 O GLY A 17 13.741 -2.540 -1.570 1.00 0.00 O ATOM 0 H GLY A 17 11.538 -0.442 -1.543 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.941 -2.832 0.012 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.845 -2.617 -1.725 1.00 0.00 H new ATOM 256 N THR A 18 12.891 -4.342 -0.517 1.00 0.00 N ATOM 257 CA THR A 18 14.126 -5.119 -0.605 1.00 0.00 C ATOM 258 C THR A 18 14.061 -6.177 -1.711 1.00 0.00 C ATOM 259 O THR A 18 15.069 -6.802 -2.046 1.00 0.00 O ATOM 260 CB THR A 18 14.458 -5.805 0.736 1.00 0.00 C ATOM 261 OG1 THR A 18 13.384 -6.666 1.130 1.00 0.00 O ATOM 262 CG2 THR A 18 14.713 -4.770 1.821 1.00 0.00 C ATOM 0 H THR A 18 12.123 -4.825 -0.051 1.00 0.00 H new ATOM 0 HA THR A 18 14.916 -4.409 -0.849 1.00 0.00 H new ATOM 0 HB THR A 18 15.362 -6.399 0.601 1.00 0.00 H new ATOM 0 HG1 THR A 18 13.606 -7.097 1.981 1.00 0.00 H new ATOM 0 HG21 THR A 18 14.945 -5.275 2.758 1.00 0.00 H new ATOM 0 HG22 THR A 18 15.553 -4.139 1.531 1.00 0.00 H new ATOM 0 HG23 THR A 18 13.824 -4.153 1.952 1.00 0.00 H new ATOM 270 N ASN A 19 12.862 -6.370 -2.276 1.00 0.00 N ATOM 271 CA ASN A 19 12.647 -7.330 -3.352 1.00 0.00 C ATOM 272 C ASN A 19 11.627 -6.778 -4.345 1.00 0.00 C ATOM 273 O ASN A 19 10.852 -5.884 -3.998 1.00 0.00 O ATOM 274 CB ASN A 19 12.147 -8.659 -2.786 1.00 0.00 C ATOM 275 CG ASN A 19 12.624 -9.857 -3.587 1.00 0.00 C ATOM 276 OD1 ASN A 19 12.799 -9.783 -4.805 1.00 0.00 O ATOM 277 ND2 ASN A 19 12.838 -10.972 -2.901 1.00 0.00 N ATOM 0 H ASN A 19 12.021 -5.865 -1.997 1.00 0.00 H new ATOM 0 HA ASN A 19 13.595 -7.498 -3.864 1.00 0.00 H new ATOM 0 HB2 ASN A 19 12.485 -8.759 -1.755 1.00 0.00 H new ATOM 0 HB3 ASN A 19 11.057 -8.653 -2.765 1.00 0.00 H new ATOM 0 HD21 ASN A 19 13.160 -11.812 -3.381 1.00 0.00 H new ATOM 0 HD22 ASN A 19 12.680 -10.989 -1.893 1.00 0.00 H new ATOM 284 N GLU A 20 11.622 -7.293 -5.572 1.00 0.00 N ATOM 285 CA GLU A 20 10.669 -6.823 -6.576 1.00 0.00 C ATOM 286 C GLU A 20 9.243 -6.906 -6.030 1.00 0.00 C ATOM 287 O GLU A 20 8.552 -5.891 -5.935 1.00 0.00 O ATOM 288 CB GLU A 20 10.800 -7.622 -7.875 1.00 0.00 C ATOM 289 CG GLU A 20 12.010 -7.232 -8.709 1.00 0.00 C ATOM 290 CD GLU A 20 12.013 -7.883 -10.078 1.00 0.00 C ATOM 291 OE1 GLU A 20 11.357 -7.343 -10.994 1.00 0.00 O ATOM 292 OE2 GLU A 20 12.672 -8.932 -10.236 1.00 0.00 O ATOM 0 H GLU A 20 12.256 -8.025 -5.893 1.00 0.00 H new ATOM 0 HA GLU A 20 10.895 -5.781 -6.803 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.862 -8.683 -7.634 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.898 -7.482 -8.471 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.031 -6.149 -8.827 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.919 -7.512 -8.176 1.00 0.00 H new ATOM 299 N ASP A 21 8.807 -8.126 -5.700 1.00 0.00 N ATOM 300 CA ASP A 21 7.473 -8.363 -5.130 1.00 0.00 C ATOM 301 C ASP A 21 7.043 -7.256 -4.162 1.00 0.00 C ATOM 302 O ASP A 21 5.931 -6.738 -4.260 1.00 0.00 O ATOM 303 CB ASP A 21 7.449 -9.713 -4.404 1.00 0.00 C ATOM 304 CG ASP A 21 7.758 -10.878 -5.327 1.00 0.00 C ATOM 305 OD1 ASP A 21 6.811 -11.428 -5.926 1.00 0.00 O ATOM 306 OD2 ASP A 21 8.948 -11.238 -5.451 1.00 0.00 O ATOM 0 H ASP A 21 9.363 -8.973 -5.819 1.00 0.00 H new ATOM 0 HA ASP A 21 6.766 -8.367 -5.960 1.00 0.00 H new ATOM 0 HB2 ASP A 21 8.174 -9.697 -3.590 1.00 0.00 H new ATOM 0 HB3 ASP A 21 6.468 -9.862 -3.953 1.00 0.00 H new ATOM 311 N GLU A 22 7.932 -6.904 -3.230 1.00 0.00 N ATOM 312 CA GLU A 22 7.654 -5.865 -2.241 1.00 0.00 C ATOM 313 C GLU A 22 7.554 -4.493 -2.913 1.00 0.00 C ATOM 314 O GLU A 22 8.338 -4.174 -3.809 1.00 0.00 O ATOM 315 CB GLU A 22 8.756 -5.850 -1.176 1.00 0.00 C ATOM 316 CG GLU A 22 8.333 -5.222 0.144 1.00 0.00 C ATOM 317 CD GLU A 22 7.746 -6.233 1.112 1.00 0.00 C ATOM 318 OE1 GLU A 22 6.631 -6.731 0.849 1.00 0.00 O ATOM 319 OE2 GLU A 22 8.401 -6.528 2.133 1.00 0.00 O ATOM 0 H GLU A 22 8.856 -7.328 -3.141 1.00 0.00 H new ATOM 0 HA GLU A 22 6.699 -6.086 -1.765 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.083 -6.873 -0.991 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.616 -5.306 -1.566 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.195 -4.741 0.606 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.598 -4.441 -0.049 1.00 0.00 H new ATOM 326 N LEU A 23 6.595 -3.681 -2.466 1.00 0.00 N ATOM 327 CA LEU A 23 6.391 -2.346 -3.037 1.00 0.00 C ATOM 328 C LEU A 23 7.345 -1.317 -2.426 1.00 0.00 C ATOM 329 O LEU A 23 7.772 -1.456 -1.278 1.00 0.00 O ATOM 330 CB LEU A 23 4.936 -1.895 -2.860 1.00 0.00 C ATOM 331 CG LEU A 23 4.101 -1.860 -4.144 1.00 0.00 C ATOM 332 CD1 LEU A 23 2.671 -1.438 -3.839 1.00 0.00 C ATOM 333 CD2 LEU A 23 4.727 -0.918 -5.164 1.00 0.00 C ATOM 0 H LEU A 23 5.949 -3.921 -1.714 1.00 0.00 H new ATOM 0 HA LEU A 23 6.611 -2.412 -4.103 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.450 -2.562 -2.148 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.933 -0.899 -2.417 1.00 0.00 H new ATOM 0 HG LEU A 23 4.082 -2.864 -4.568 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.093 -1.419 -4.763 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.222 -2.148 -3.145 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.673 -0.444 -3.391 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.120 -0.906 -6.069 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.777 0.088 -4.748 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.733 -1.261 -5.406 1.00 0.00 H new ATOM 345 N THR A 24 7.672 -0.281 -3.210 1.00 0.00 N ATOM 346 CA THR A 24 8.565 0.786 -2.759 1.00 0.00 C ATOM 347 C THR A 24 7.930 2.149 -3.041 1.00 0.00 C ATOM 348 O THR A 24 7.283 2.327 -4.075 1.00 0.00 O ATOM 349 CB THR A 24 9.937 0.706 -3.461 1.00 0.00 C ATOM 350 OG1 THR A 24 10.531 -0.577 -3.235 1.00 0.00 O ATOM 351 CG2 THR A 24 10.874 1.798 -2.961 1.00 0.00 C ATOM 0 H THR A 24 7.328 -0.162 -4.163 1.00 0.00 H new ATOM 0 HA THR A 24 8.719 0.662 -1.687 1.00 0.00 H new ATOM 0 HB THR A 24 9.777 0.851 -4.529 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.400 -0.619 -3.686 1.00 0.00 H new ATOM 0 HG21 THR A 24 11.833 1.717 -3.473 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.435 2.775 -3.164 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.025 1.684 -1.888 1.00 0.00 H new ATOM 359 N PHE A 25 8.113 3.111 -2.134 1.00 0.00 N ATOM 360 CA PHE A 25 7.535 4.445 -2.316 1.00 0.00 C ATOM 361 C PHE A 25 8.073 5.446 -1.288 1.00 0.00 C ATOM 362 O PHE A 25 8.714 5.063 -0.309 1.00 0.00 O ATOM 363 CB PHE A 25 6.007 4.369 -2.218 1.00 0.00 C ATOM 364 CG PHE A 25 5.522 3.592 -1.023 1.00 0.00 C ATOM 365 CD1 PHE A 25 5.497 4.173 0.235 1.00 0.00 C ATOM 366 CD2 PHE A 25 5.097 2.279 -1.159 1.00 0.00 C ATOM 367 CE1 PHE A 25 5.059 3.460 1.334 1.00 0.00 C ATOM 368 CE2 PHE A 25 4.656 1.561 -0.064 1.00 0.00 C ATOM 369 CZ PHE A 25 4.637 2.152 1.185 1.00 0.00 C ATOM 0 H PHE A 25 8.651 2.994 -1.275 1.00 0.00 H new ATOM 0 HA PHE A 25 7.824 4.798 -3.306 1.00 0.00 H new ATOM 0 HB2 PHE A 25 5.603 5.380 -2.173 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.615 3.909 -3.125 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.824 5.195 0.357 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.111 1.812 -2.133 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.046 3.924 2.309 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.327 0.539 -0.184 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.293 1.593 2.043 1.00 0.00 H new ATOM 379 N ARG A 26 7.804 6.733 -1.528 1.00 0.00 N ATOM 380 CA ARG A 26 8.238 7.801 -0.625 1.00 0.00 C ATOM 381 C ARG A 26 7.019 8.390 0.083 1.00 0.00 C ATOM 382 O ARG A 26 5.884 8.050 -0.259 1.00 0.00 O ATOM 383 CB ARG A 26 8.976 8.900 -1.401 1.00 0.00 C ATOM 384 CG ARG A 26 10.141 8.392 -2.239 1.00 0.00 C ATOM 385 CD ARG A 26 9.672 7.850 -3.582 1.00 0.00 C ATOM 386 NE ARG A 26 10.789 7.415 -4.423 1.00 0.00 N ATOM 387 CZ ARG A 26 10.665 7.053 -5.704 1.00 0.00 C ATOM 388 NH1 ARG A 26 9.476 7.079 -6.302 1.00 0.00 N ATOM 389 NH2 ARG A 26 11.735 6.665 -6.388 1.00 0.00 N ATOM 0 H ARG A 26 7.286 7.060 -2.343 1.00 0.00 H new ATOM 0 HA ARG A 26 8.924 7.384 0.112 1.00 0.00 H new ATOM 0 HB2 ARG A 26 8.266 9.408 -2.054 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.347 9.643 -0.694 1.00 0.00 H new ATOM 0 HG2 ARG A 26 10.853 9.201 -2.401 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.668 7.609 -1.694 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.995 7.012 -3.417 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.104 8.620 -4.104 1.00 0.00 H new ATOM 0 HE ARG A 26 11.719 7.386 -4.006 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.650 7.377 -5.783 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.391 6.801 -7.280 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.649 6.644 -5.936 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.643 6.388 -7.365 1.00 0.00 H new ATOM 403 N GLU A 27 7.234 9.275 1.060 1.00 0.00 N ATOM 404 CA GLU A 27 6.127 9.891 1.792 1.00 0.00 C ATOM 405 C GLU A 27 5.418 10.959 0.956 1.00 0.00 C ATOM 406 O GLU A 27 6.049 11.666 0.167 1.00 0.00 O ATOM 407 CB GLU A 27 6.649 10.510 3.094 1.00 0.00 C ATOM 408 CG GLU A 27 5.603 11.279 3.886 1.00 0.00 C ATOM 409 CD GLU A 27 6.209 12.126 4.992 1.00 0.00 C ATOM 410 OE1 GLU A 27 7.077 11.612 5.732 1.00 0.00 O ATOM 411 OE2 GLU A 27 5.812 13.303 5.120 1.00 0.00 O ATOM 0 H GLU A 27 8.160 9.579 1.360 1.00 0.00 H new ATOM 0 HA GLU A 27 5.400 9.111 2.018 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.053 9.717 3.723 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.475 11.181 2.858 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.041 11.922 3.209 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.893 10.575 4.321 1.00 0.00 H new ATOM 418 N GLY A 28 4.098 11.069 1.140 1.00 0.00 N ATOM 419 CA GLY A 28 3.312 12.048 0.404 1.00 0.00 C ATOM 420 C GLY A 28 2.785 11.519 -0.923 1.00 0.00 C ATOM 421 O GLY A 28 2.187 12.270 -1.695 1.00 0.00 O ATOM 0 H GLY A 28 3.560 10.494 1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.471 12.367 1.020 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.924 12.931 0.219 1.00 0.00 H new ATOM 425 N GLU A 29 3.007 10.230 -1.192 1.00 0.00 N ATOM 426 CA GLU A 29 2.554 9.608 -2.431 1.00 0.00 C ATOM 427 C GLU A 29 1.323 8.734 -2.196 1.00 0.00 C ATOM 428 O GLU A 29 1.313 7.888 -1.298 1.00 0.00 O ATOM 429 CB GLU A 29 3.680 8.755 -3.023 1.00 0.00 C ATOM 430 CG GLU A 29 3.709 8.743 -4.544 1.00 0.00 C ATOM 431 CD GLU A 29 2.480 8.093 -5.152 1.00 0.00 C ATOM 432 OE1 GLU A 29 2.366 6.851 -5.076 1.00 0.00 O ATOM 433 OE2 GLU A 29 1.632 8.826 -5.703 1.00 0.00 O ATOM 0 H GLU A 29 3.501 9.597 -0.563 1.00 0.00 H new ATOM 0 HA GLU A 29 2.283 10.401 -3.128 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.636 9.126 -2.654 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.575 7.731 -2.663 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.791 9.767 -4.909 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.599 8.212 -4.881 1.00 0.00 H new ATOM 440 N ILE A 30 0.290 8.944 -3.009 1.00 0.00 N ATOM 441 CA ILE A 30 -0.951 8.183 -2.893 1.00 0.00 C ATOM 442 C ILE A 30 -0.851 6.856 -3.636 1.00 0.00 C ATOM 443 O ILE A 30 -0.544 6.815 -4.829 1.00 0.00 O ATOM 444 CB ILE A 30 -2.160 8.975 -3.448 1.00 0.00 C ATOM 445 CG1 ILE A 30 -2.299 10.325 -2.734 1.00 0.00 C ATOM 446 CG2 ILE A 30 -3.443 8.161 -3.313 1.00 0.00 C ATOM 447 CD1 ILE A 30 -2.556 10.209 -1.246 1.00 0.00 C ATOM 0 H ILE A 30 0.289 9.637 -3.757 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.105 7.997 -1.830 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.985 9.166 -4.507 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.389 10.904 -2.891 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.115 10.884 -3.191 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.281 8.735 -3.709 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.344 7.231 -3.872 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -3.622 7.935 -2.262 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.642 11.206 -0.813 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.482 9.659 -1.079 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.729 9.679 -0.774 1.00 0.00 H new ATOM 459 N ILE A 31 -1.120 5.775 -2.908 1.00 0.00 N ATOM 460 CA ILE A 31 -1.048 4.427 -3.456 1.00 0.00 C ATOM 461 C ILE A 31 -2.443 3.840 -3.642 1.00 0.00 C ATOM 462 O ILE A 31 -3.348 4.112 -2.850 1.00 0.00 O ATOM 463 CB ILE A 31 -0.223 3.493 -2.537 1.00 0.00 C ATOM 464 CG1 ILE A 31 1.153 4.103 -2.249 1.00 0.00 C ATOM 465 CG2 ILE A 31 -0.075 2.110 -3.163 1.00 0.00 C ATOM 466 CD1 ILE A 31 1.947 3.344 -1.207 1.00 0.00 C ATOM 0 H ILE A 31 -1.393 5.810 -1.926 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.555 4.499 -4.425 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.757 3.384 -1.593 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.726 4.139 -3.175 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.022 5.132 -1.915 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.508 1.471 -2.500 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.061 1.672 -3.314 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.434 2.198 -4.123 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.909 3.833 -1.055 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.395 3.330 -0.267 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.110 2.321 -1.547 1.00 0.00 H new ATOM 478 N HIS A 32 -2.610 3.037 -4.687 1.00 0.00 N ATOM 479 CA HIS A 32 -3.895 2.410 -4.964 1.00 0.00 C ATOM 480 C HIS A 32 -4.029 1.133 -4.143 1.00 0.00 C ATOM 481 O HIS A 32 -3.203 0.226 -4.259 1.00 0.00 O ATOM 482 CB HIS A 32 -4.050 2.112 -6.459 1.00 0.00 C ATOM 483 CG HIS A 32 -4.065 3.339 -7.321 1.00 0.00 C ATOM 484 ND1 HIS A 32 -3.616 3.347 -8.625 1.00 0.00 N ATOM 485 CD2 HIS A 32 -4.485 4.601 -7.063 1.00 0.00 C ATOM 486 CE1 HIS A 32 -3.759 4.560 -9.131 1.00 0.00 C ATOM 487 NE2 HIS A 32 -4.284 5.338 -8.204 1.00 0.00 N ATOM 0 H HIS A 32 -1.874 2.806 -5.354 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.690 3.100 -4.681 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -3.233 1.465 -6.778 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.975 1.558 -6.616 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.900 4.960 -6.133 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -3.492 4.862 -10.133 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.505 6.327 -8.317 1.00 0.00 H new ATOM 496 N LEU A 33 -5.072 1.063 -3.315 1.00 0.00 N ATOM 497 CA LEU A 33 -5.286 -0.102 -2.462 1.00 0.00 C ATOM 498 C LEU A 33 -5.998 -1.201 -3.243 1.00 0.00 C ATOM 499 O LEU A 33 -7.171 -1.072 -3.597 1.00 0.00 O ATOM 500 CB LEU A 33 -6.098 0.281 -1.219 1.00 0.00 C ATOM 501 CG LEU A 33 -5.833 -0.575 0.026 1.00 0.00 C ATOM 502 CD1 LEU A 33 -6.626 -0.046 1.212 1.00 0.00 C ATOM 503 CD2 LEU A 33 -6.177 -2.035 -0.237 1.00 0.00 C ATOM 0 H LEU A 33 -5.776 1.795 -3.218 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.315 -0.476 -2.135 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -5.889 1.322 -0.975 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.158 0.218 -1.464 1.00 0.00 H new ATOM 0 HG LEU A 33 -4.771 -0.514 0.263 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.427 -0.664 2.087 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.329 0.982 1.419 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.691 -0.077 0.981 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -5.981 -2.622 0.660 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.231 -2.118 -0.502 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.566 -2.411 -1.057 1.00 0.00 H new ATOM 515 N ILE A 34 -5.269 -2.284 -3.506 1.00 0.00 N ATOM 516 CA ILE A 34 -5.802 -3.400 -4.277 1.00 0.00 C ATOM 517 C ILE A 34 -6.462 -4.446 -3.378 1.00 0.00 C ATOM 518 O ILE A 34 -7.590 -4.867 -3.643 1.00 0.00 O ATOM 519 CB ILE A 34 -4.698 -4.072 -5.128 1.00 0.00 C ATOM 520 CG1 ILE A 34 -3.882 -3.019 -5.893 1.00 0.00 C ATOM 521 CG2 ILE A 34 -5.305 -5.078 -6.097 1.00 0.00 C ATOM 522 CD1 ILE A 34 -4.715 -2.128 -6.792 1.00 0.00 C ATOM 0 H ILE A 34 -4.306 -2.410 -3.195 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.561 -2.987 -4.942 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.027 -4.603 -4.453 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.348 -2.396 -5.175 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.130 -3.526 -6.497 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.513 -5.540 -6.686 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.836 -5.848 -5.537 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.001 -4.568 -6.762 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.066 -1.412 -7.297 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.229 -2.739 -7.535 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.450 -1.592 -6.192 1.00 0.00 H new ATOM 534 N SER A 35 -5.765 -4.862 -2.316 1.00 0.00 N ATOM 535 CA SER A 35 -6.305 -5.869 -1.405 1.00 0.00 C ATOM 536 C SER A 35 -5.816 -5.674 0.033 1.00 0.00 C ATOM 537 O SER A 35 -4.623 -5.803 0.313 1.00 0.00 O ATOM 538 CB SER A 35 -5.914 -7.267 -1.889 1.00 0.00 C ATOM 539 OG SER A 35 -6.535 -8.273 -1.105 1.00 0.00 O ATOM 0 H SER A 35 -4.836 -4.520 -2.070 1.00 0.00 H new ATOM 0 HA SER A 35 -7.389 -5.757 -1.404 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.202 -7.387 -2.934 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.831 -7.382 -1.841 1.00 0.00 H new ATOM 0 HG SER A 35 -5.869 -8.687 -0.516 1.00 0.00 H new ATOM 545 N LYS A 36 -6.747 -5.366 0.942 1.00 0.00 N ATOM 546 CA LYS A 36 -6.405 -5.189 2.355 1.00 0.00 C ATOM 547 C LYS A 36 -6.198 -6.549 3.034 1.00 0.00 C ATOM 548 O LYS A 36 -5.600 -6.632 4.108 1.00 0.00 O ATOM 549 CB LYS A 36 -7.484 -4.390 3.096 1.00 0.00 C ATOM 550 CG LYS A 36 -7.389 -2.886 2.879 1.00 0.00 C ATOM 551 CD LYS A 36 -7.923 -2.102 4.072 1.00 0.00 C ATOM 552 CE LYS A 36 -9.411 -2.328 4.287 1.00 0.00 C ATOM 553 NZ LYS A 36 -9.977 -1.380 5.289 1.00 0.00 N ATOM 0 H LYS A 36 -7.735 -5.235 0.726 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.474 -4.624 2.400 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.466 -4.734 2.771 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.410 -4.600 4.163 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.350 -2.611 2.700 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.950 -2.613 1.985 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.379 -2.395 4.970 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.737 -1.039 3.919 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.937 -2.212 3.339 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.578 -3.352 4.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.993 -1.566 5.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.493 -1.508 6.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.840 -0.403 4.959 1.00 0.00 H new ATOM 567 N GLU A 37 -6.700 -7.611 2.395 1.00 0.00 N ATOM 568 CA GLU A 37 -6.566 -8.974 2.901 1.00 0.00 C ATOM 569 C GLU A 37 -5.699 -9.781 1.937 1.00 0.00 C ATOM 570 O GLU A 37 -6.197 -10.296 0.934 1.00 0.00 O ATOM 571 CB GLU A 37 -7.942 -9.622 3.079 1.00 0.00 C ATOM 572 CG GLU A 37 -7.955 -10.764 4.083 1.00 0.00 C ATOM 573 CD GLU A 37 -9.357 -11.258 4.388 1.00 0.00 C ATOM 574 OE1 GLU A 37 -10.035 -10.633 5.230 1.00 0.00 O ATOM 575 OE2 GLU A 37 -9.775 -12.268 3.785 1.00 0.00 O ATOM 0 H GLU A 37 -7.209 -7.546 1.514 1.00 0.00 H new ATOM 0 HA GLU A 37 -6.086 -8.953 3.879 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -8.654 -8.861 3.399 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.286 -9.994 2.114 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.359 -11.590 3.695 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -7.481 -10.435 5.008 1.00 0.00 H new ATOM 582 N THR A 38 -4.402 -9.885 2.238 1.00 0.00 N ATOM 583 CA THR A 38 -3.474 -10.611 1.371 1.00 0.00 C ATOM 584 C THR A 38 -3.104 -11.991 1.933 1.00 0.00 C ATOM 585 O THR A 38 -2.305 -12.716 1.335 1.00 0.00 O ATOM 586 CB THR A 38 -2.180 -9.797 1.153 1.00 0.00 C ATOM 587 OG1 THR A 38 -1.390 -9.791 2.351 1.00 0.00 O ATOM 588 CG2 THR A 38 -2.500 -8.364 0.755 1.00 0.00 C ATOM 0 H THR A 38 -3.974 -9.478 3.070 1.00 0.00 H new ATOM 0 HA THR A 38 -3.990 -10.756 0.422 1.00 0.00 H new ATOM 0 HB THR A 38 -1.618 -10.270 0.347 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.571 -9.274 2.200 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.572 -7.812 0.607 1.00 0.00 H new ATOM 0 HG22 THR A 38 -3.074 -8.363 -0.172 1.00 0.00 H new ATOM 0 HG23 THR A 38 -3.083 -7.889 1.544 1.00 0.00 H new ATOM 596 N GLY A 39 -3.688 -12.350 3.079 1.00 0.00 N ATOM 597 CA GLY A 39 -3.390 -13.629 3.703 1.00 0.00 C ATOM 598 C GLY A 39 -2.500 -13.486 4.933 1.00 0.00 C ATOM 599 O GLY A 39 -2.126 -14.482 5.555 1.00 0.00 O ATOM 0 H GLY A 39 -4.362 -11.776 3.585 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.322 -14.116 3.988 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.900 -14.278 2.977 1.00 0.00 H new ATOM 603 N GLU A 40 -2.170 -12.235 5.280 1.00 0.00 N ATOM 604 CA GLU A 40 -1.342 -11.927 6.441 1.00 0.00 C ATOM 605 C GLU A 40 -1.949 -10.734 7.175 1.00 0.00 C ATOM 606 O GLU A 40 -2.317 -9.735 6.551 1.00 0.00 O ATOM 607 CB GLU A 40 0.092 -11.617 6.001 1.00 0.00 C ATOM 608 CG GLU A 40 1.143 -11.989 7.032 1.00 0.00 C ATOM 609 CD GLU A 40 2.531 -12.103 6.429 1.00 0.00 C ATOM 610 OE1 GLU A 40 2.860 -13.185 5.899 1.00 0.00 O ATOM 611 OE2 GLU A 40 3.288 -11.113 6.485 1.00 0.00 O ATOM 0 H GLU A 40 -2.472 -11.411 4.760 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.310 -12.786 7.111 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.301 -12.151 5.074 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.173 -10.552 5.781 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.154 -11.239 7.823 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.873 -12.937 7.496 1.00 0.00 H new ATOM 618 N ALA A 41 -2.048 -10.837 8.501 1.00 0.00 N ATOM 619 CA ALA A 41 -2.626 -9.757 9.301 1.00 0.00 C ATOM 620 C ALA A 41 -1.682 -8.560 9.353 1.00 0.00 C ATOM 621 O ALA A 41 -0.474 -8.718 9.541 1.00 0.00 O ATOM 622 CB ALA A 41 -2.964 -10.239 10.704 1.00 0.00 C ATOM 0 H ALA A 41 -1.739 -11.647 9.038 1.00 0.00 H new ATOM 0 HA ALA A 41 -3.553 -9.441 8.822 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.392 -9.417 11.278 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.685 -11.054 10.645 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.057 -10.591 11.196 1.00 0.00 H new ATOM 628 N GLY A 42 -2.245 -7.362 9.186 1.00 0.00 N ATOM 629 CA GLY A 42 -1.442 -6.149 9.212 1.00 0.00 C ATOM 630 C GLY A 42 -0.761 -5.842 7.883 1.00 0.00 C ATOM 631 O GLY A 42 -0.108 -4.804 7.752 1.00 0.00 O ATOM 0 H GLY A 42 -3.242 -7.211 9.033 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.078 -5.308 9.488 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.682 -6.242 9.988 1.00 0.00 H new ATOM 635 N TRP A 43 -0.906 -6.732 6.894 1.00 0.00 N ATOM 636 CA TRP A 43 -0.287 -6.528 5.588 1.00 0.00 C ATOM 637 C TRP A 43 -1.332 -6.162 4.541 1.00 0.00 C ATOM 638 O TRP A 43 -2.399 -6.776 4.469 1.00 0.00 O ATOM 639 CB TRP A 43 0.485 -7.777 5.156 1.00 0.00 C ATOM 640 CG TRP A 43 1.779 -7.950 5.893 1.00 0.00 C ATOM 641 CD1 TRP A 43 1.936 -8.326 7.196 1.00 0.00 C ATOM 642 CD2 TRP A 43 3.097 -7.747 5.371 1.00 0.00 C ATOM 643 NE1 TRP A 43 3.272 -8.366 7.517 1.00 0.00 N ATOM 644 CE2 TRP A 43 4.005 -8.016 6.412 1.00 0.00 C ATOM 645 CE3 TRP A 43 3.597 -7.363 4.125 1.00 0.00 C ATOM 646 CZ2 TRP A 43 5.384 -7.913 6.243 1.00 0.00 C ATOM 647 CZ3 TRP A 43 4.965 -7.262 3.957 1.00 0.00 C ATOM 648 CH2 TRP A 43 5.845 -7.536 5.010 1.00 0.00 C ATOM 0 H TRP A 43 -1.444 -7.594 6.977 1.00 0.00 H new ATOM 0 HA TRP A 43 0.415 -5.698 5.674 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.139 -8.656 5.317 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.687 -7.721 4.086 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.129 -8.558 7.875 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.656 -8.615 8.429 1.00 0.00 H new ATOM 0 HE3 TRP A 43 2.926 -7.149 3.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 6.065 -8.123 7.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.362 -6.967 2.997 1.00 0.00 H new ATOM 0 HH2 TRP A 43 6.909 -7.448 4.847 1.00 0.00 H new ATOM 659 N TRP A 44 -1.002 -5.163 3.724 1.00 0.00 N ATOM 660 CA TRP A 44 -1.891 -4.694 2.666 1.00 0.00 C ATOM 661 C TRP A 44 -1.215 -4.819 1.308 1.00 0.00 C ATOM 662 O TRP A 44 0.012 -4.835 1.211 1.00 0.00 O ATOM 663 CB TRP A 44 -2.302 -3.233 2.900 1.00 0.00 C ATOM 664 CG TRP A 44 -3.357 -3.047 3.950 1.00 0.00 C ATOM 665 CD1 TRP A 44 -3.948 -4.015 4.707 1.00 0.00 C ATOM 666 CD2 TRP A 44 -3.950 -1.806 4.353 1.00 0.00 C ATOM 667 NE1 TRP A 44 -4.868 -3.455 5.556 1.00 0.00 N ATOM 668 CE2 TRP A 44 -4.887 -2.100 5.360 1.00 0.00 C ATOM 669 CE3 TRP A 44 -3.778 -0.474 3.964 1.00 0.00 C ATOM 670 CZ2 TRP A 44 -5.649 -1.116 5.981 1.00 0.00 C ATOM 671 CZ3 TRP A 44 -4.536 0.504 4.581 1.00 0.00 C ATOM 672 CH2 TRP A 44 -5.460 0.177 5.581 1.00 0.00 C ATOM 0 H TRP A 44 -0.116 -4.660 3.777 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.785 -5.317 2.683 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.419 -2.661 3.184 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.664 -2.815 1.961 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.724 -5.070 4.647 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.445 -3.965 6.225 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.066 -0.214 3.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -6.364 -1.365 6.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -4.414 1.536 4.287 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -6.036 0.964 6.046 1.00 0.00 H new ATOM 683 N LYS A 45 -2.030 -4.903 0.260 1.00 0.00 N ATOM 684 CA LYS A 45 -1.515 -5.017 -1.098 1.00 0.00 C ATOM 685 C LYS A 45 -1.996 -3.842 -1.936 1.00 0.00 C ATOM 686 O LYS A 45 -3.189 -3.538 -1.973 1.00 0.00 O ATOM 687 CB LYS A 45 -1.940 -6.336 -1.750 1.00 0.00 C ATOM 688 CG LYS A 45 -1.278 -6.584 -3.099 1.00 0.00 C ATOM 689 CD LYS A 45 -1.544 -7.993 -3.612 1.00 0.00 C ATOM 690 CE LYS A 45 -2.981 -8.168 -4.082 1.00 0.00 C ATOM 691 NZ LYS A 45 -3.260 -7.405 -5.331 1.00 0.00 N ATOM 0 H LYS A 45 -3.048 -4.894 0.327 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.426 -5.005 -1.047 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.698 -7.159 -1.078 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.022 -6.337 -1.879 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -1.647 -5.858 -3.823 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.203 -6.427 -3.010 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.864 -8.213 -4.435 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -1.331 -8.713 -2.821 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -3.180 -9.226 -4.252 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -3.661 -7.838 -3.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -4.223 -7.620 -5.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.178 -6.386 -5.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -2.574 -7.676 -6.064 1.00 0.00 H new ATOM 705 N GLY A 46 -1.058 -3.185 -2.605 1.00 0.00 N ATOM 706 CA GLY A 46 -1.399 -2.048 -3.434 1.00 0.00 C ATOM 707 C GLY A 46 -0.605 -2.017 -4.719 1.00 0.00 C ATOM 708 O GLY A 46 0.254 -2.873 -4.948 1.00 0.00 O ATOM 0 H GLY A 46 -0.066 -3.420 -2.588 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.463 -2.078 -3.668 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.220 -1.128 -2.877 1.00 0.00 H new ATOM 712 N GLU A 47 -0.899 -1.037 -5.565 1.00 0.00 N ATOM 713 CA GLU A 47 -0.208 -0.893 -6.836 1.00 0.00 C ATOM 714 C GLU A 47 0.417 0.488 -6.971 1.00 0.00 C ATOM 715 O GLU A 47 -0.209 1.507 -6.672 1.00 0.00 O ATOM 716 CB GLU A 47 -1.158 -1.165 -8.002 1.00 0.00 C ATOM 717 CG GLU A 47 -1.150 -2.618 -8.447 1.00 0.00 C ATOM 718 CD GLU A 47 -2.029 -2.865 -9.658 1.00 0.00 C ATOM 719 OE1 GLU A 47 -3.230 -3.152 -9.473 1.00 0.00 O ATOM 720 OE2 GLU A 47 -1.513 -2.775 -10.792 1.00 0.00 O ATOM 0 H GLU A 47 -1.613 -0.330 -5.391 1.00 0.00 H new ATOM 0 HA GLU A 47 0.594 -1.630 -6.862 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.171 -0.885 -7.711 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.881 -0.531 -8.844 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.128 -2.917 -8.678 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.488 -3.248 -7.624 1.00 0.00 H new ATOM 727 N LEU A 48 1.665 0.494 -7.424 1.00 0.00 N ATOM 728 CA LEU A 48 2.422 1.719 -7.637 1.00 0.00 C ATOM 729 C LEU A 48 3.458 1.492 -8.728 1.00 0.00 C ATOM 730 O LEU A 48 4.340 0.639 -8.597 1.00 0.00 O ATOM 731 CB LEU A 48 3.100 2.186 -6.348 1.00 0.00 C ATOM 732 CG LEU A 48 3.942 3.458 -6.487 1.00 0.00 C ATOM 733 CD1 LEU A 48 3.110 4.591 -7.073 1.00 0.00 C ATOM 734 CD2 LEU A 48 4.520 3.862 -5.142 1.00 0.00 C ATOM 0 H LEU A 48 2.181 -0.355 -7.655 1.00 0.00 H new ATOM 0 HA LEU A 48 1.731 2.503 -7.948 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.333 2.356 -5.592 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.739 1.383 -5.979 1.00 0.00 H new ATOM 0 HG LEU A 48 4.767 3.251 -7.169 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.726 5.486 -7.164 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.743 4.301 -8.058 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.264 4.798 -6.417 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.115 4.767 -5.259 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.709 4.050 -4.439 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.152 3.059 -4.761 1.00 0.00 H new ATOM 746 N ASN A 49 3.334 2.257 -9.808 1.00 0.00 N ATOM 747 CA ASN A 49 4.241 2.146 -10.944 1.00 0.00 C ATOM 748 C ASN A 49 4.095 0.780 -11.619 1.00 0.00 C ATOM 749 O ASN A 49 5.083 0.177 -12.049 1.00 0.00 O ATOM 750 CB ASN A 49 5.693 2.388 -10.506 1.00 0.00 C ATOM 751 CG ASN A 49 5.906 3.763 -9.891 1.00 0.00 C ATOM 752 OD1 ASN A 49 6.639 3.906 -8.912 1.00 0.00 O ATOM 753 ND2 ASN A 49 5.280 4.788 -10.466 1.00 0.00 N ATOM 0 H ASN A 49 2.609 2.965 -9.920 1.00 0.00 H new ATOM 0 HA ASN A 49 3.975 2.914 -11.671 1.00 0.00 H new ATOM 0 HB2 ASN A 49 5.981 1.624 -9.784 1.00 0.00 H new ATOM 0 HB3 ASN A 49 6.350 2.276 -11.368 1.00 0.00 H new ATOM 0 HD21 ASN A 49 5.400 5.731 -10.096 1.00 0.00 H new ATOM 0 HD22 ASN A 49 4.681 4.630 -11.276 1.00 0.00 H new ATOM 760 N GLY A 50 2.845 0.295 -11.710 1.00 0.00 N ATOM 761 CA GLY A 50 2.572 -0.982 -12.350 1.00 0.00 C ATOM 762 C GLY A 50 3.011 -2.213 -11.570 1.00 0.00 C ATOM 763 O GLY A 50 2.967 -3.317 -12.118 1.00 0.00 O ATOM 0 H GLY A 50 2.019 0.772 -11.348 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.500 -1.054 -12.535 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.065 -0.994 -13.322 1.00 0.00 H new ATOM 767 N LYS A 51 3.430 -2.066 -10.306 1.00 0.00 N ATOM 768 CA LYS A 51 3.863 -3.216 -9.511 1.00 0.00 C ATOM 769 C LYS A 51 2.922 -3.473 -8.332 1.00 0.00 C ATOM 770 O LYS A 51 2.499 -2.538 -7.649 1.00 0.00 O ATOM 771 CB LYS A 51 5.285 -2.985 -8.985 1.00 0.00 C ATOM 772 CG LYS A 51 6.369 -3.650 -9.820 1.00 0.00 C ATOM 773 CD LYS A 51 6.397 -3.113 -11.245 1.00 0.00 C ATOM 774 CE LYS A 51 7.462 -3.805 -12.084 1.00 0.00 C ATOM 775 NZ LYS A 51 7.204 -5.266 -12.229 1.00 0.00 N ATOM 0 H LYS A 51 3.477 -1.171 -9.819 1.00 0.00 H new ATOM 0 HA LYS A 51 3.844 -4.091 -10.160 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.477 -1.913 -8.946 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.348 -3.358 -7.963 1.00 0.00 H new ATOM 0 HG2 LYS A 51 7.340 -3.487 -9.351 1.00 0.00 H new ATOM 0 HG3 LYS A 51 6.202 -4.727 -9.841 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.420 -3.255 -11.707 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.588 -2.040 -11.226 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.500 -3.345 -13.071 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.439 -3.654 -11.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.827 -5.657 -12.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.393 -5.743 -11.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 6.211 -5.418 -12.500 1.00 0.00 H new ATOM 789 N GLU A 52 2.603 -4.748 -8.103 1.00 0.00 N ATOM 790 CA GLU A 52 1.732 -5.149 -6.997 1.00 0.00 C ATOM 791 C GLU A 52 2.554 -5.837 -5.905 1.00 0.00 C ATOM 792 O GLU A 52 3.492 -6.580 -6.208 1.00 0.00 O ATOM 793 CB GLU A 52 0.635 -6.102 -7.488 1.00 0.00 C ATOM 794 CG GLU A 52 1.162 -7.381 -8.123 1.00 0.00 C ATOM 795 CD GLU A 52 0.240 -8.565 -7.898 1.00 0.00 C ATOM 796 OE1 GLU A 52 0.380 -9.236 -6.854 1.00 0.00 O ATOM 797 OE2 GLU A 52 -0.622 -8.818 -8.766 1.00 0.00 O ATOM 0 H GLU A 52 2.937 -5.525 -8.673 1.00 0.00 H new ATOM 0 HA GLU A 52 1.263 -4.253 -6.590 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -0.007 -6.364 -6.647 1.00 0.00 H new ATOM 0 HB3 GLU A 52 0.012 -5.579 -8.213 1.00 0.00 H new ATOM 0 HG2 GLU A 52 1.292 -7.224 -9.194 1.00 0.00 H new ATOM 0 HG3 GLU A 52 2.146 -7.608 -7.712 1.00 0.00 H new ATOM 804 N GLY A 53 2.214 -5.592 -4.637 1.00 0.00 N ATOM 805 CA GLY A 53 2.952 -6.221 -3.551 1.00 0.00 C ATOM 806 C GLY A 53 2.353 -5.982 -2.179 1.00 0.00 C ATOM 807 O GLY A 53 1.464 -5.145 -2.014 1.00 0.00 O ATOM 0 H GLY A 53 1.452 -4.979 -4.347 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.001 -7.295 -3.733 1.00 0.00 H new ATOM 0 HA3 GLY A 53 3.977 -5.849 -3.559 1.00 0.00 H new ATOM 811 N VAL A 54 2.866 -6.711 -1.191 1.00 0.00 N ATOM 812 CA VAL A 54 2.384 -6.606 0.186 1.00 0.00 C ATOM 813 C VAL A 54 3.232 -5.612 0.972 1.00 0.00 C ATOM 814 O VAL A 54 4.341 -5.274 0.561 1.00 0.00 O ATOM 815 CB VAL A 54 2.399 -7.977 0.897 1.00 0.00 C ATOM 816 CG1 VAL A 54 1.483 -8.950 0.178 1.00 0.00 C ATOM 817 CG2 VAL A 54 3.815 -8.535 0.984 1.00 0.00 C ATOM 0 H VAL A 54 3.620 -7.385 -1.319 1.00 0.00 H new ATOM 0 HA VAL A 54 1.354 -6.252 0.146 1.00 0.00 H new ATOM 0 HB VAL A 54 2.033 -7.838 1.914 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.502 -9.913 0.689 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.465 -8.559 0.178 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.823 -9.078 -0.850 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.795 -9.501 1.489 1.00 0.00 H new ATOM 0 HG22 VAL A 54 4.219 -8.659 -0.021 1.00 0.00 H new ATOM 0 HG23 VAL A 54 4.444 -7.845 1.546 1.00 0.00 H new ATOM 827 N PHE A 55 2.698 -5.150 2.113 1.00 0.00 N ATOM 828 CA PHE A 55 3.409 -4.184 2.951 1.00 0.00 C ATOM 829 C PHE A 55 2.572 -3.689 4.141 1.00 0.00 C ATOM 830 O PHE A 55 1.404 -3.333 3.982 1.00 0.00 O ATOM 831 CB PHE A 55 3.825 -2.963 2.111 1.00 0.00 C ATOM 832 CG PHE A 55 2.659 -2.173 1.568 1.00 0.00 C ATOM 833 CD1 PHE A 55 2.073 -1.162 2.322 1.00 0.00 C ATOM 834 CD2 PHE A 55 2.141 -2.446 0.309 1.00 0.00 C ATOM 835 CE1 PHE A 55 0.999 -0.444 1.830 1.00 0.00 C ATOM 836 CE2 PHE A 55 1.066 -1.728 -0.184 1.00 0.00 C ATOM 837 CZ PHE A 55 0.495 -0.727 0.577 1.00 0.00 C ATOM 0 H PHE A 55 1.784 -5.429 2.471 1.00 0.00 H new ATOM 0 HA PHE A 55 4.281 -4.706 3.346 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.444 -2.306 2.723 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.443 -3.299 1.279 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.462 -0.935 3.304 1.00 0.00 H new ATOM 0 HD2 PHE A 55 2.582 -3.227 -0.292 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.554 0.339 2.427 1.00 0.00 H new ATOM 0 HE2 PHE A 55 0.673 -1.951 -1.165 1.00 0.00 H new ATOM 0 HZ PHE A 55 -0.344 -0.167 0.192 1.00 0.00 H new ATOM 847 N PRO A 56 3.159 -3.694 5.358 1.00 0.00 N ATOM 848 CA PRO A 56 2.518 -3.141 6.549 1.00 0.00 C ATOM 849 C PRO A 56 2.024 -1.734 6.271 1.00 0.00 C ATOM 850 O PRO A 56 2.803 -0.815 5.997 1.00 0.00 O ATOM 851 CB PRO A 56 3.642 -3.111 7.605 1.00 0.00 C ATOM 852 CG PRO A 56 4.901 -3.487 6.891 1.00 0.00 C ATOM 853 CD PRO A 56 4.486 -4.244 5.664 1.00 0.00 C ATOM 0 HA PRO A 56 1.655 -3.724 6.871 1.00 0.00 H new ATOM 0 HB2 PRO A 56 3.729 -2.120 8.051 1.00 0.00 H new ATOM 0 HB3 PRO A 56 3.432 -3.809 8.416 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.475 -2.600 6.624 1.00 0.00 H new ATOM 0 HG3 PRO A 56 5.539 -4.100 7.527 1.00 0.00 H new ATOM 0 HD2 PRO A 56 5.184 -4.090 4.841 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.443 -5.317 5.849 1.00 0.00 H new ATOM 861 N ASP A 57 0.692 -1.604 6.330 1.00 0.00 N ATOM 862 CA ASP A 57 -0.016 -0.349 6.076 1.00 0.00 C ATOM 863 C ASP A 57 0.275 0.778 7.082 1.00 0.00 C ATOM 864 O ASP A 57 -0.469 1.758 7.117 1.00 0.00 O ATOM 865 CB ASP A 57 -1.532 -0.625 6.079 1.00 0.00 C ATOM 866 CG ASP A 57 -2.098 -1.018 7.434 1.00 0.00 C ATOM 867 OD1 ASP A 57 -2.107 -2.229 7.748 1.00 0.00 O ATOM 868 OD2 ASP A 57 -2.552 -0.117 8.172 1.00 0.00 O ATOM 0 H ASP A 57 0.071 -2.380 6.559 1.00 0.00 H new ATOM 0 HA ASP A 57 0.346 0.005 5.111 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.052 0.266 5.727 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -1.745 -1.421 5.366 1.00 0.00 H new ATOM 873 N ASN A 58 1.339 0.674 7.899 1.00 0.00 N ATOM 874 CA ASN A 58 1.627 1.705 8.898 1.00 0.00 C ATOM 875 C ASN A 58 2.340 2.921 8.292 1.00 0.00 C ATOM 876 O ASN A 58 2.464 3.953 8.953 1.00 0.00 O ATOM 877 CB ASN A 58 2.481 1.120 10.032 1.00 0.00 C ATOM 878 CG ASN A 58 1.800 -0.037 10.749 1.00 0.00 C ATOM 879 OD1 ASN A 58 0.574 -0.092 10.840 1.00 0.00 O ATOM 880 ND2 ASN A 58 2.597 -0.968 11.267 1.00 0.00 N ATOM 0 H ASN A 58 2.001 -0.102 7.884 1.00 0.00 H new ATOM 0 HA ASN A 58 0.669 2.045 9.292 1.00 0.00 H new ATOM 0 HB2 ASN A 58 3.433 0.779 9.625 1.00 0.00 H new ATOM 0 HB3 ASN A 58 2.706 1.906 10.753 1.00 0.00 H new ATOM 0 HD21 ASN A 58 2.196 -1.765 11.762 1.00 0.00 H new ATOM 0 HD22 ASN A 58 3.609 -0.885 11.169 1.00 0.00 H new ATOM 887 N PHE A 59 2.806 2.806 7.047 1.00 0.00 N ATOM 888 CA PHE A 59 3.490 3.920 6.389 1.00 0.00 C ATOM 889 C PHE A 59 2.531 4.694 5.481 1.00 0.00 C ATOM 890 O PHE A 59 2.963 5.552 4.712 1.00 0.00 O ATOM 891 CB PHE A 59 4.691 3.426 5.574 1.00 0.00 C ATOM 892 CG PHE A 59 5.830 2.930 6.420 1.00 0.00 C ATOM 893 CD1 PHE A 59 5.850 1.622 6.875 1.00 0.00 C ATOM 894 CD2 PHE A 59 6.875 3.773 6.761 1.00 0.00 C ATOM 895 CE1 PHE A 59 6.891 1.164 7.658 1.00 0.00 C ATOM 896 CE2 PHE A 59 7.919 3.320 7.543 1.00 0.00 C ATOM 897 CZ PHE A 59 7.927 2.013 7.993 1.00 0.00 C ATOM 0 H PHE A 59 2.724 1.962 6.479 1.00 0.00 H new ATOM 0 HA PHE A 59 3.850 4.589 7.171 1.00 0.00 H new ATOM 0 HB2 PHE A 59 4.365 2.624 4.912 1.00 0.00 H new ATOM 0 HB3 PHE A 59 5.047 4.238 4.940 1.00 0.00 H new ATOM 0 HD1 PHE A 59 5.043 0.953 6.615 1.00 0.00 H new ATOM 0 HD2 PHE A 59 6.873 4.795 6.412 1.00 0.00 H new ATOM 0 HE1 PHE A 59 6.895 0.142 8.008 1.00 0.00 H new ATOM 0 HE2 PHE A 59 8.728 3.986 7.803 1.00 0.00 H new ATOM 0 HZ PHE A 59 8.742 1.657 8.605 1.00 0.00 H new ATOM 907 N ALA A 60 1.230 4.384 5.566 1.00 0.00 N ATOM 908 CA ALA A 60 0.219 5.054 4.757 1.00 0.00 C ATOM 909 C ALA A 60 -1.132 5.081 5.473 1.00 0.00 C ATOM 910 O ALA A 60 -1.600 4.048 5.959 1.00 0.00 O ATOM 911 CB ALA A 60 0.081 4.349 3.413 1.00 0.00 C ATOM 0 H ALA A 60 0.858 3.669 6.192 1.00 0.00 H new ATOM 0 HA ALA A 60 0.538 6.084 4.596 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.676 4.854 2.813 1.00 0.00 H new ATOM 0 HB2 ALA A 60 1.036 4.375 2.889 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.216 3.313 3.574 1.00 0.00 H new ATOM 917 N VAL A 61 -1.755 6.256 5.542 1.00 0.00 N ATOM 918 CA VAL A 61 -3.067 6.398 6.170 1.00 0.00 C ATOM 919 C VAL A 61 -4.140 6.461 5.087 1.00 0.00 C ATOM 920 O VAL A 61 -3.933 7.064 4.032 1.00 0.00 O ATOM 921 CB VAL A 61 -3.147 7.653 7.069 1.00 0.00 C ATOM 922 CG1 VAL A 61 -3.024 8.929 6.248 1.00 0.00 C ATOM 923 CG2 VAL A 61 -4.437 7.652 7.878 1.00 0.00 C ATOM 0 H VAL A 61 -1.371 7.125 5.170 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.231 5.531 6.810 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.307 7.623 7.762 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -3.084 9.794 6.909 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.066 8.936 5.727 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.833 8.972 5.519 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -4.474 8.543 8.504 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.291 7.648 7.201 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.470 6.764 8.509 1.00 0.00 H new ATOM 933 N GLN A 62 -5.290 5.844 5.349 1.00 0.00 N ATOM 934 CA GLN A 62 -6.397 5.866 4.400 1.00 0.00 C ATOM 935 C GLN A 62 -7.121 7.210 4.470 1.00 0.00 C ATOM 936 O GLN A 62 -7.475 7.670 5.557 1.00 0.00 O ATOM 937 CB GLN A 62 -7.375 4.723 4.686 1.00 0.00 C ATOM 938 CG GLN A 62 -8.474 4.584 3.641 1.00 0.00 C ATOM 939 CD GLN A 62 -8.746 3.139 3.257 1.00 0.00 C ATOM 940 OE1 GLN A 62 -7.848 2.295 3.283 1.00 0.00 O ATOM 941 NE2 GLN A 62 -9.990 2.846 2.893 1.00 0.00 N ATOM 0 H GLN A 62 -5.478 5.325 6.207 1.00 0.00 H new ATOM 0 HA GLN A 62 -5.995 5.732 3.396 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -6.820 3.787 4.744 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -7.832 4.883 5.663 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -9.391 5.032 4.024 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -8.194 5.145 2.749 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -10.704 3.574 2.885 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -10.231 1.893 2.621 1.00 0.00 H new