USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 473 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 30:sc= -0.865 USER MOD Single : A 36 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0451) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HE2:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=-0.0073) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.0999 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 6.824 -9.609 -8.158 1.00 0.00 N ATOM 60 CA GLY A 7 5.799 -8.759 -7.582 1.00 0.00 C ATOM 61 C GLY A 7 4.406 -9.133 -8.047 1.00 0.00 C ATOM 62 O GLY A 7 4.243 -9.783 -9.080 1.00 0.00 O ATOM 0 HA2 GLY A 7 5.846 -8.825 -6.495 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.001 -7.721 -7.847 1.00 0.00 H new ATOM 66 N ARG A 8 3.399 -8.723 -7.283 1.00 0.00 N ATOM 67 CA ARG A 8 2.013 -9.022 -7.622 1.00 0.00 C ATOM 68 C ARG A 8 1.217 -7.738 -7.836 1.00 0.00 C ATOM 69 O ARG A 8 1.393 -6.744 -7.131 1.00 0.00 O ATOM 70 CB ARG A 8 1.364 -9.858 -6.517 1.00 0.00 C ATOM 71 CG ARG A 8 2.079 -11.172 -6.249 1.00 0.00 C ATOM 72 CD ARG A 8 1.471 -11.906 -5.065 1.00 0.00 C ATOM 73 NE ARG A 8 2.211 -13.121 -4.734 1.00 0.00 N ATOM 74 CZ ARG A 8 2.087 -13.765 -3.579 1.00 0.00 C ATOM 75 NH1 ARG A 8 1.256 -13.314 -2.650 1.00 0.00 N ATOM 76 NH2 ARG A 8 2.796 -14.864 -3.352 1.00 0.00 N ATOM 0 H ARG A 8 3.517 -8.183 -6.426 1.00 0.00 H new ATOM 0 HA ARG A 8 2.007 -9.592 -8.551 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.339 -9.273 -5.597 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.330 -10.066 -6.790 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.026 -11.803 -7.136 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.135 -10.980 -6.056 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.454 -11.245 -4.199 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.436 -12.162 -5.290 1.00 0.00 H new ATOM 0 HE ARG A 8 2.858 -13.495 -5.428 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.709 -12.470 -2.821 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.163 -13.811 -1.764 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.436 -15.214 -4.065 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.701 -15.358 -2.465 1.00 0.00 H new ATOM 90 N PRO A 9 0.320 -7.757 -8.834 1.00 0.00 N ATOM 91 CA PRO A 9 -0.521 -6.602 -9.164 1.00 0.00 C ATOM 92 C PRO A 9 -1.571 -6.324 -8.094 1.00 0.00 C ATOM 93 O PRO A 9 -2.250 -7.238 -7.625 1.00 0.00 O ATOM 94 CB PRO A 9 -1.192 -7.016 -10.476 1.00 0.00 C ATOM 95 CG PRO A 9 -1.193 -8.505 -10.448 1.00 0.00 C ATOM 96 CD PRO A 9 0.057 -8.907 -9.715 1.00 0.00 C ATOM 0 HA PRO A 9 0.060 -5.683 -9.237 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.206 -6.621 -10.544 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.643 -6.637 -11.338 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.081 -8.885 -9.943 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.202 -8.914 -11.458 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.089 -9.825 -9.145 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.885 -9.086 -10.401 1.00 0.00 H new ATOM 104 N ALA A 10 -1.699 -5.058 -7.711 1.00 0.00 N ATOM 105 CA ALA A 10 -2.668 -4.660 -6.698 1.00 0.00 C ATOM 106 C ALA A 10 -3.193 -3.253 -6.962 1.00 0.00 C ATOM 107 O ALA A 10 -2.419 -2.328 -7.208 1.00 0.00 O ATOM 108 CB ALA A 10 -2.046 -4.741 -5.312 1.00 0.00 C ATOM 0 H ALA A 10 -1.143 -4.290 -8.087 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.511 -5.349 -6.747 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.781 -4.441 -4.565 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.726 -5.764 -5.116 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.184 -4.076 -5.261 1.00 0.00 H new ATOM 114 N ARG A 11 -4.512 -3.100 -6.912 1.00 0.00 N ATOM 115 CA ARG A 11 -5.140 -1.805 -7.148 1.00 0.00 C ATOM 116 C ARG A 11 -5.606 -1.180 -5.837 1.00 0.00 C ATOM 117 O ARG A 11 -6.246 -1.837 -5.016 1.00 0.00 O ATOM 118 CB ARG A 11 -6.326 -1.957 -8.103 1.00 0.00 C ATOM 119 CG ARG A 11 -7.028 -0.645 -8.415 1.00 0.00 C ATOM 120 CD ARG A 11 -8.409 -0.880 -9.007 1.00 0.00 C ATOM 121 NE ARG A 11 -8.891 0.283 -9.748 1.00 0.00 N ATOM 122 CZ ARG A 11 -9.879 0.231 -10.634 1.00 0.00 C ATOM 123 NH1 ARG A 11 -10.487 -0.919 -10.889 1.00 0.00 N ATOM 124 NH2 ARG A 11 -10.261 1.332 -11.268 1.00 0.00 N ATOM 0 H ARG A 11 -5.166 -3.856 -6.710 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.399 -1.146 -7.601 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.977 -2.403 -9.034 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.046 -2.650 -7.668 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.117 -0.053 -7.504 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.425 -0.065 -9.114 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.377 -1.745 -9.670 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.111 -1.117 -8.207 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.445 1.184 -9.576 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.196 -1.768 -10.404 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.245 -0.955 -11.570 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.796 2.219 -11.075 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.020 1.291 -11.948 1.00 0.00 H new ATOM 138 N ALA A 12 -5.280 0.095 -5.647 1.00 0.00 N ATOM 139 CA ALA A 12 -5.666 0.810 -4.436 1.00 0.00 C ATOM 140 C ALA A 12 -7.169 1.066 -4.406 1.00 0.00 C ATOM 141 O ALA A 12 -7.724 1.679 -5.319 1.00 0.00 O ATOM 142 CB ALA A 12 -4.903 2.122 -4.332 1.00 0.00 C ATOM 0 H ALA A 12 -4.750 0.654 -6.316 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.413 0.186 -3.579 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.201 2.645 -3.423 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.833 1.919 -4.299 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.128 2.743 -5.199 1.00 0.00 H new ATOM 148 N LYS A 13 -7.824 0.592 -3.352 1.00 0.00 N ATOM 149 CA LYS A 13 -9.264 0.770 -3.201 1.00 0.00 C ATOM 150 C LYS A 13 -9.581 2.116 -2.556 1.00 0.00 C ATOM 151 O LYS A 13 -10.541 2.786 -2.937 1.00 0.00 O ATOM 152 CB LYS A 13 -9.853 -0.363 -2.358 1.00 0.00 C ATOM 153 CG LYS A 13 -10.020 -1.665 -3.122 1.00 0.00 C ATOM 154 CD LYS A 13 -11.384 -1.752 -3.786 1.00 0.00 C ATOM 155 CE LYS A 13 -12.449 -2.228 -2.811 1.00 0.00 C ATOM 156 NZ LYS A 13 -13.795 -2.286 -3.446 1.00 0.00 N ATOM 0 H LYS A 13 -7.380 0.081 -2.589 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.714 0.748 -4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.208 -0.537 -1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.823 -0.051 -1.972 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.240 -1.746 -3.879 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.892 -2.506 -2.441 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.661 -0.774 -4.180 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.334 -2.435 -4.634 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.182 -3.216 -2.435 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.481 -1.558 -1.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.494 -2.615 -2.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.061 -1.339 -3.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.771 -2.945 -4.250 1.00 0.00 H new ATOM 170 N PHE A 14 -8.769 2.505 -1.580 1.00 0.00 N ATOM 171 CA PHE A 14 -8.963 3.771 -0.883 1.00 0.00 C ATOM 172 C PHE A 14 -7.674 4.588 -0.870 1.00 0.00 C ATOM 173 O PHE A 14 -6.578 4.041 -0.994 1.00 0.00 O ATOM 174 CB PHE A 14 -9.436 3.521 0.551 1.00 0.00 C ATOM 175 CG PHE A 14 -10.632 2.617 0.638 1.00 0.00 C ATOM 176 CD1 PHE A 14 -11.915 3.138 0.601 1.00 0.00 C ATOM 177 CD2 PHE A 14 -10.473 1.245 0.757 1.00 0.00 C ATOM 178 CE1 PHE A 14 -13.017 2.308 0.682 1.00 0.00 C ATOM 179 CE2 PHE A 14 -11.571 0.410 0.838 1.00 0.00 C ATOM 180 CZ PHE A 14 -12.845 0.942 0.799 1.00 0.00 C ATOM 0 H PHE A 14 -7.970 1.962 -1.253 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.726 4.337 -1.417 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.618 3.084 1.124 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.678 4.476 1.017 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -12.056 4.205 0.508 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -9.479 0.824 0.787 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -14.012 2.727 0.654 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -11.433 -0.657 0.932 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.705 0.292 0.860 1.00 0.00 H new ATOM 190 N ASP A 15 -7.815 5.901 -0.719 1.00 0.00 N ATOM 191 CA ASP A 15 -6.663 6.794 -0.689 1.00 0.00 C ATOM 192 C ASP A 15 -5.843 6.582 0.580 1.00 0.00 C ATOM 193 O ASP A 15 -6.394 6.453 1.673 1.00 0.00 O ATOM 194 CB ASP A 15 -7.119 8.252 -0.779 1.00 0.00 C ATOM 195 CG ASP A 15 -6.069 9.149 -1.405 1.00 0.00 C ATOM 196 OD1 ASP A 15 -5.620 8.843 -2.529 1.00 0.00 O ATOM 197 OD2 ASP A 15 -5.696 10.158 -0.769 1.00 0.00 O ATOM 0 H ASP A 15 -8.715 6.370 -0.616 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.034 6.564 -1.549 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.036 8.307 -1.365 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.357 8.618 0.220 1.00 0.00 H new ATOM 202 N PHE A 16 -4.524 6.547 0.427 1.00 0.00 N ATOM 203 CA PHE A 16 -3.628 6.348 1.560 1.00 0.00 C ATOM 204 C PHE A 16 -2.672 7.529 1.711 1.00 0.00 C ATOM 205 O PHE A 16 -2.544 8.358 0.811 1.00 0.00 O ATOM 206 CB PHE A 16 -2.832 5.053 1.388 1.00 0.00 C ATOM 207 CG PHE A 16 -1.974 4.714 2.573 1.00 0.00 C ATOM 208 CD1 PHE A 16 -2.547 4.277 3.757 1.00 0.00 C ATOM 209 CD2 PHE A 16 -0.596 4.832 2.504 1.00 0.00 C ATOM 210 CE1 PHE A 16 -1.760 3.964 4.849 1.00 0.00 C ATOM 211 CE2 PHE A 16 0.196 4.520 3.593 1.00 0.00 C ATOM 212 CZ PHE A 16 -0.387 4.087 4.767 1.00 0.00 C ATOM 0 H PHE A 16 -4.051 6.654 -0.471 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.235 6.276 2.462 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.525 4.232 1.205 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.199 5.140 0.505 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -3.620 4.180 3.827 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.135 5.172 1.589 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.218 3.623 5.766 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.270 4.615 3.525 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.230 3.845 5.620 1.00 0.00 H new ATOM 222 N LYS A 17 -2.004 7.598 2.857 1.00 0.00 N ATOM 223 CA LYS A 17 -1.059 8.674 3.129 1.00 0.00 C ATOM 224 C LYS A 17 0.139 8.160 3.921 1.00 0.00 C ATOM 225 O LYS A 17 0.031 7.874 5.113 1.00 0.00 O ATOM 226 CB LYS A 17 -1.748 9.802 3.901 1.00 0.00 C ATOM 227 CG LYS A 17 -0.930 11.080 3.969 1.00 0.00 C ATOM 228 CD LYS A 17 -1.606 12.129 4.838 1.00 0.00 C ATOM 229 CE LYS A 17 -2.651 12.910 4.057 1.00 0.00 C ATOM 230 NZ LYS A 17 -2.056 14.073 3.343 1.00 0.00 N ATOM 0 H LYS A 17 -2.100 6.920 3.613 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.702 9.060 2.174 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.707 10.019 3.431 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.959 9.461 4.915 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.060 10.859 4.368 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.787 11.476 2.963 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.076 11.646 5.694 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.856 12.815 5.231 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.134 12.250 3.336 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.427 13.260 4.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.801 14.579 2.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.617 14.716 4.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.334 13.737 2.674 1.00 0.00 H new ATOM 244 N ALA A 18 1.281 8.047 3.251 1.00 0.00 N ATOM 245 CA ALA A 18 2.500 7.571 3.893 1.00 0.00 C ATOM 246 C ALA A 18 3.060 8.617 4.851 1.00 0.00 C ATOM 247 O ALA A 18 3.816 9.500 4.447 1.00 0.00 O ATOM 248 CB ALA A 18 3.539 7.203 2.845 1.00 0.00 C ATOM 0 H ALA A 18 1.387 8.279 2.263 1.00 0.00 H new ATOM 0 HA ALA A 18 2.253 6.681 4.472 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.444 6.849 3.339 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.145 6.416 2.202 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.774 8.080 2.242 1.00 0.00 H new ATOM 254 N GLN A 19 2.683 8.512 6.121 1.00 0.00 N ATOM 255 CA GLN A 19 3.147 9.450 7.136 1.00 0.00 C ATOM 256 C GLN A 19 4.666 9.587 7.097 1.00 0.00 C ATOM 257 O GLN A 19 5.207 10.680 7.273 1.00 0.00 O ATOM 258 CB GLN A 19 2.700 8.994 8.526 1.00 0.00 C ATOM 259 CG GLN A 19 1.190 8.961 8.699 1.00 0.00 C ATOM 260 CD GLN A 19 0.759 8.150 9.905 1.00 0.00 C ATOM 261 OE1 GLN A 19 0.981 8.550 11.048 1.00 0.00 O ATOM 262 NE2 GLN A 19 0.137 7.003 9.656 1.00 0.00 N ATOM 0 H GLN A 19 2.057 7.787 6.472 1.00 0.00 H new ATOM 0 HA GLN A 19 2.707 10.424 6.922 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.101 7.999 8.719 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.129 9.662 9.274 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.817 9.980 8.799 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.734 8.542 7.802 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.026 6.710 8.693 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.177 6.415 10.428 1.00 0.00 H new ATOM 271 N THR A 20 5.350 8.471 6.865 1.00 0.00 N ATOM 272 CA THR A 20 6.806 8.466 6.804 1.00 0.00 C ATOM 273 C THR A 20 7.304 7.628 5.632 1.00 0.00 C ATOM 274 O THR A 20 6.512 7.105 4.848 1.00 0.00 O ATOM 275 CB THR A 20 7.421 7.922 8.107 1.00 0.00 C ATOM 276 OG1 THR A 20 6.695 6.769 8.548 1.00 0.00 O ATOM 277 CG2 THR A 20 7.406 8.983 9.197 1.00 0.00 C ATOM 0 H THR A 20 4.919 7.559 6.716 1.00 0.00 H new ATOM 0 HA THR A 20 7.120 9.501 6.667 1.00 0.00 H new ATOM 0 HB THR A 20 8.456 7.645 7.905 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.094 6.428 9.376 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.845 8.575 10.108 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.984 9.848 8.871 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.378 9.287 9.395 1.00 0.00 H new ATOM 285 N LEU A 21 8.622 7.504 5.518 1.00 0.00 N ATOM 286 CA LEU A 21 9.227 6.728 4.441 1.00 0.00 C ATOM 287 C LEU A 21 8.817 5.261 4.530 1.00 0.00 C ATOM 288 O LEU A 21 8.412 4.657 3.537 1.00 0.00 O ATOM 289 CB LEU A 21 10.751 6.848 4.493 1.00 0.00 C ATOM 290 CG LEU A 21 11.529 5.943 3.536 1.00 0.00 C ATOM 291 CD1 LEU A 21 11.640 6.589 2.164 1.00 0.00 C ATOM 292 CD2 LEU A 21 12.910 5.636 4.097 1.00 0.00 C ATOM 0 H LEU A 21 9.292 7.931 6.158 1.00 0.00 H new ATOM 0 HA LEU A 21 8.870 7.129 3.492 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.021 7.883 4.283 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.078 6.633 5.510 1.00 0.00 H new ATOM 0 HG LEU A 21 10.985 5.004 3.430 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.196 5.931 1.496 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.642 6.757 1.759 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.161 7.542 2.252 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.449 4.991 3.403 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.463 6.566 4.233 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.808 5.131 5.058 1.00 0.00 H new ATOM 304 N LYS A 22 8.924 4.694 5.727 1.00 0.00 N ATOM 305 CA LYS A 22 8.562 3.299 5.948 1.00 0.00 C ATOM 306 C LYS A 22 7.298 2.936 5.176 1.00 0.00 C ATOM 307 O LYS A 22 7.192 1.843 4.620 1.00 0.00 O ATOM 308 CB LYS A 22 8.353 3.036 7.442 1.00 0.00 C ATOM 309 CG LYS A 22 9.618 2.612 8.167 1.00 0.00 C ATOM 310 CD LYS A 22 9.308 1.701 9.343 1.00 0.00 C ATOM 311 CE LYS A 22 9.292 0.238 8.925 1.00 0.00 C ATOM 312 NZ LYS A 22 9.082 -0.669 10.087 1.00 0.00 N ATOM 0 H LYS A 22 9.259 5.179 6.559 1.00 0.00 H new ATOM 0 HA LYS A 22 9.379 2.676 5.586 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.961 3.939 7.910 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.597 2.260 7.564 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.282 2.097 7.472 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.150 3.496 8.520 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.052 1.849 10.125 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.341 1.970 9.768 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.501 0.078 8.192 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.234 -0.010 8.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.077 -1.656 9.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.850 -0.535 10.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.171 -0.450 10.538 1.00 0.00 H new ATOM 326 N GLU A 23 6.343 3.860 5.144 1.00 0.00 N ATOM 327 CA GLU A 23 5.087 3.636 4.438 1.00 0.00 C ATOM 328 C GLU A 23 5.148 4.206 3.024 1.00 0.00 C ATOM 329 O GLU A 23 6.071 4.945 2.679 1.00 0.00 O ATOM 330 CB GLU A 23 3.924 4.270 5.206 1.00 0.00 C ATOM 331 CG GLU A 23 3.369 3.385 6.309 1.00 0.00 C ATOM 332 CD GLU A 23 2.762 4.183 7.447 1.00 0.00 C ATOM 333 OE1 GLU A 23 3.517 4.893 8.144 1.00 0.00 O ATOM 334 OE2 GLU A 23 1.531 4.098 7.639 1.00 0.00 O ATOM 0 H GLU A 23 6.415 4.770 5.599 1.00 0.00 H new ATOM 0 HA GLU A 23 4.925 2.560 4.371 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.258 5.212 5.641 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.124 4.508 4.505 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.612 2.722 5.891 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.167 2.753 6.699 1.00 0.00 H new ATOM 341 N LEU A 24 4.159 3.858 2.209 1.00 0.00 N ATOM 342 CA LEU A 24 4.099 4.333 0.831 1.00 0.00 C ATOM 343 C LEU A 24 2.713 4.881 0.504 1.00 0.00 C ATOM 344 O LEU A 24 1.690 4.253 0.776 1.00 0.00 O ATOM 345 CB LEU A 24 4.454 3.202 -0.136 1.00 0.00 C ATOM 346 CG LEU A 24 4.300 3.518 -1.624 1.00 0.00 C ATOM 347 CD1 LEU A 24 5.603 4.060 -2.192 1.00 0.00 C ATOM 348 CD2 LEU A 24 3.857 2.280 -2.389 1.00 0.00 C ATOM 0 H LEU A 24 3.387 3.248 2.478 1.00 0.00 H new ATOM 0 HA LEU A 24 4.824 5.139 0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.487 2.905 0.047 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.829 2.341 0.099 1.00 0.00 H new ATOM 0 HG LEU A 24 3.532 4.284 -1.736 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.475 4.279 -3.252 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.879 4.973 -1.663 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.391 3.317 -2.068 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.753 2.524 -3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.602 1.493 -2.270 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.899 1.935 -2.000 1.00 0.00 H new ATOM 360 N PRO A 25 2.678 6.080 -0.097 1.00 0.00 N ATOM 361 CA PRO A 25 1.424 6.738 -0.477 1.00 0.00 C ATOM 362 C PRO A 25 0.725 6.029 -1.632 1.00 0.00 C ATOM 363 O PRO A 25 1.374 5.524 -2.549 1.00 0.00 O ATOM 364 CB PRO A 25 1.873 8.138 -0.903 1.00 0.00 C ATOM 365 CG PRO A 25 3.291 7.969 -1.327 1.00 0.00 C ATOM 366 CD PRO A 25 3.858 6.885 -0.452 1.00 0.00 C ATOM 0 HA PRO A 25 0.700 6.737 0.338 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.259 8.519 -1.719 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.788 8.848 -0.081 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.353 7.693 -2.380 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.848 8.898 -1.207 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.605 6.292 -0.980 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.345 7.296 0.432 1.00 0.00 H new ATOM 374 N LEU A 26 -0.603 5.995 -1.583 1.00 0.00 N ATOM 375 CA LEU A 26 -1.391 5.348 -2.626 1.00 0.00 C ATOM 376 C LEU A 26 -2.584 6.213 -3.022 1.00 0.00 C ATOM 377 O LEU A 26 -3.018 7.074 -2.258 1.00 0.00 O ATOM 378 CB LEU A 26 -1.875 3.978 -2.150 1.00 0.00 C ATOM 379 CG LEU A 26 -0.790 2.929 -1.909 1.00 0.00 C ATOM 380 CD1 LEU A 26 -1.384 1.682 -1.271 1.00 0.00 C ATOM 381 CD2 LEU A 26 -0.086 2.579 -3.212 1.00 0.00 C ATOM 0 H LEU A 26 -1.156 6.408 -0.832 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.754 5.217 -3.501 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.433 4.114 -1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.574 3.585 -2.888 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.054 3.348 -1.223 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.596 0.947 -1.107 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.840 1.944 -0.316 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.142 1.261 -1.932 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.683 1.831 -3.020 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.811 2.181 -3.922 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.375 3.475 -3.628 1.00 0.00 H new ATOM 393 N GLN A 27 -3.109 5.974 -4.219 1.00 0.00 N ATOM 394 CA GLN A 27 -4.253 6.731 -4.715 1.00 0.00 C ATOM 395 C GLN A 27 -5.403 5.799 -5.082 1.00 0.00 C ATOM 396 O GLN A 27 -5.188 4.701 -5.595 1.00 0.00 O ATOM 397 CB GLN A 27 -3.850 7.566 -5.932 1.00 0.00 C ATOM 398 CG GLN A 27 -3.326 8.948 -5.574 1.00 0.00 C ATOM 399 CD GLN A 27 -2.781 9.694 -6.776 1.00 0.00 C ATOM 400 OE1 GLN A 27 -1.647 9.468 -7.199 1.00 0.00 O ATOM 401 NE2 GLN A 27 -3.588 10.589 -7.333 1.00 0.00 N ATOM 0 H GLN A 27 -2.761 5.263 -4.863 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.588 7.398 -3.921 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.084 7.030 -6.493 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.712 7.672 -6.591 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.129 9.531 -5.122 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.541 8.852 -4.824 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.520 10.744 -6.949 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.276 11.122 -8.145 1.00 0.00 H new ATOM 410 N LYS A 28 -6.626 6.244 -4.815 1.00 0.00 N ATOM 411 CA LYS A 28 -7.813 5.452 -5.117 1.00 0.00 C ATOM 412 C LYS A 28 -7.799 4.985 -6.569 1.00 0.00 C ATOM 413 O LYS A 28 -8.200 5.718 -7.472 1.00 0.00 O ATOM 414 CB LYS A 28 -9.079 6.267 -4.845 1.00 0.00 C ATOM 415 CG LYS A 28 -10.345 5.430 -4.807 1.00 0.00 C ATOM 416 CD LYS A 28 -11.527 6.229 -4.286 1.00 0.00 C ATOM 417 CE LYS A 28 -11.457 6.410 -2.778 1.00 0.00 C ATOM 418 NZ LYS A 28 -12.121 7.668 -2.338 1.00 0.00 N ATOM 0 H LYS A 28 -6.822 7.150 -4.389 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.808 4.575 -4.470 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.969 6.787 -3.893 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.182 7.031 -5.616 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.568 5.060 -5.808 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.187 4.558 -4.173 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.549 7.205 -4.770 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.455 5.722 -4.550 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.930 5.559 -2.288 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.414 6.420 -2.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.051 7.754 -1.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.653 8.482 -2.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.123 7.648 -2.617 1.00 0.00 H new ATOM 432 N GLY A 29 -7.336 3.757 -6.787 1.00 0.00 N ATOM 433 CA GLY A 29 -7.281 3.213 -8.131 1.00 0.00 C ATOM 434 C GLY A 29 -5.879 3.235 -8.708 1.00 0.00 C ATOM 435 O GLY A 29 -5.688 3.564 -9.879 1.00 0.00 O ATOM 0 H GLY A 29 -6.998 3.130 -6.057 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.650 2.187 -8.120 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.946 3.784 -8.779 1.00 0.00 H new ATOM 439 N ASP A 30 -4.897 2.884 -7.885 1.00 0.00 N ATOM 440 CA ASP A 30 -3.505 2.866 -8.320 1.00 0.00 C ATOM 441 C ASP A 30 -2.970 1.438 -8.369 1.00 0.00 C ATOM 442 O ASP A 30 -3.173 0.657 -7.439 1.00 0.00 O ATOM 443 CB ASP A 30 -2.644 3.715 -7.384 1.00 0.00 C ATOM 444 CG ASP A 30 -2.082 2.912 -6.227 1.00 0.00 C ATOM 445 OD1 ASP A 30 -1.334 1.946 -6.483 1.00 0.00 O ATOM 446 OD2 ASP A 30 -2.391 3.251 -5.065 1.00 0.00 O ATOM 0 H ASP A 30 -5.039 2.608 -6.913 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.458 3.287 -9.324 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.823 4.155 -7.950 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -3.241 4.540 -6.994 1.00 0.00 H new ATOM 451 N ILE A 31 -2.287 1.104 -9.458 1.00 0.00 N ATOM 452 CA ILE A 31 -1.723 -0.230 -9.627 1.00 0.00 C ATOM 453 C ILE A 31 -0.304 -0.301 -9.073 1.00 0.00 C ATOM 454 O ILE A 31 0.574 0.457 -9.486 1.00 0.00 O ATOM 455 CB ILE A 31 -1.705 -0.650 -11.109 1.00 0.00 C ATOM 456 CG1 ILE A 31 -3.078 -0.419 -11.744 1.00 0.00 C ATOM 457 CG2 ILE A 31 -1.293 -2.108 -11.241 1.00 0.00 C ATOM 458 CD1 ILE A 31 -4.156 -1.328 -11.199 1.00 0.00 C ATOM 0 H ILE A 31 -2.110 1.738 -10.237 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.362 -0.916 -9.071 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.974 -0.037 -11.636 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.373 0.618 -11.584 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.000 -0.566 -12.821 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.285 -2.390 -12.294 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.296 -2.244 -10.821 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.002 -2.737 -10.702 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.102 -1.108 -11.694 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.883 -2.367 -11.383 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.262 -1.165 -10.126 1.00 0.00 H new ATOM 470 N VAL A 32 -0.087 -1.218 -8.135 1.00 0.00 N ATOM 471 CA VAL A 32 1.227 -1.391 -7.526 1.00 0.00 C ATOM 472 C VAL A 32 1.695 -2.838 -7.631 1.00 0.00 C ATOM 473 O VAL A 32 0.922 -3.727 -7.987 1.00 0.00 O ATOM 474 CB VAL A 32 1.217 -0.972 -6.043 1.00 0.00 C ATOM 475 CG1 VAL A 32 0.786 0.479 -5.901 1.00 0.00 C ATOM 476 CG2 VAL A 32 0.308 -1.888 -5.238 1.00 0.00 C ATOM 0 H VAL A 32 -0.803 -1.852 -7.781 1.00 0.00 H new ATOM 0 HA VAL A 32 1.917 -0.749 -8.073 1.00 0.00 H new ATOM 0 HB VAL A 32 2.229 -1.065 -5.650 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.785 0.757 -4.847 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.480 1.120 -6.444 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.217 0.602 -6.310 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.312 -1.578 -4.193 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.707 -1.829 -5.630 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.667 -2.915 -5.314 1.00 0.00 H new ATOM 486 N TYR A 33 2.965 -3.067 -7.318 1.00 0.00 N ATOM 487 CA TYR A 33 3.538 -4.406 -7.379 1.00 0.00 C ATOM 488 C TYR A 33 4.108 -4.817 -6.025 1.00 0.00 C ATOM 489 O TYR A 33 5.151 -4.318 -5.600 1.00 0.00 O ATOM 490 CB TYR A 33 4.633 -4.467 -8.445 1.00 0.00 C ATOM 491 CG TYR A 33 4.106 -4.712 -9.841 1.00 0.00 C ATOM 492 CD1 TYR A 33 3.614 -5.958 -10.211 1.00 0.00 C ATOM 493 CD2 TYR A 33 4.098 -3.697 -10.790 1.00 0.00 C ATOM 494 CE1 TYR A 33 3.132 -6.186 -11.485 1.00 0.00 C ATOM 495 CE2 TYR A 33 3.617 -3.916 -12.066 1.00 0.00 C ATOM 496 CZ TYR A 33 3.135 -5.162 -12.409 1.00 0.00 C ATOM 497 OH TYR A 33 2.655 -5.385 -13.679 1.00 0.00 O ATOM 0 H TYR A 33 3.618 -2.342 -7.019 1.00 0.00 H new ATOM 0 HA TYR A 33 2.742 -5.102 -7.645 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.190 -3.530 -8.435 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.336 -5.259 -8.187 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.608 -6.762 -9.490 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.474 -2.720 -10.525 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.755 -7.161 -11.756 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.618 -3.116 -12.791 1.00 0.00 H new ATOM 0 HH TYR A 33 2.727 -4.561 -14.205 1.00 0.00 H new ATOM 507 N ILE A 34 3.417 -5.731 -5.352 1.00 0.00 N ATOM 508 CA ILE A 34 3.854 -6.211 -4.047 1.00 0.00 C ATOM 509 C ILE A 34 4.992 -7.216 -4.184 1.00 0.00 C ATOM 510 O ILE A 34 4.789 -8.341 -4.641 1.00 0.00 O ATOM 511 CB ILE A 34 2.696 -6.866 -3.271 1.00 0.00 C ATOM 512 CG1 ILE A 34 1.603 -5.836 -2.976 1.00 0.00 C ATOM 513 CG2 ILE A 34 3.208 -7.487 -1.980 1.00 0.00 C ATOM 514 CD1 ILE A 34 0.326 -6.446 -2.444 1.00 0.00 C ATOM 0 H ILE A 34 2.552 -6.154 -5.689 1.00 0.00 H new ATOM 0 HA ILE A 34 4.206 -5.341 -3.492 1.00 0.00 H new ATOM 0 HB ILE A 34 2.267 -7.657 -3.887 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.981 -5.115 -2.251 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.380 -5.284 -3.889 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.378 -7.946 -1.443 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.954 -8.247 -2.213 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.659 -6.714 -1.358 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.404 -5.658 -2.257 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.076 -7.146 -3.177 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.535 -6.974 -1.514 1.00 0.00 H new ATOM 526 N TYR A 35 6.190 -6.804 -3.783 1.00 0.00 N ATOM 527 CA TYR A 35 7.361 -7.668 -3.862 1.00 0.00 C ATOM 528 C TYR A 35 7.350 -8.705 -2.743 1.00 0.00 C ATOM 529 O TYR A 35 7.541 -9.898 -2.983 1.00 0.00 O ATOM 530 CB TYR A 35 8.642 -6.835 -3.787 1.00 0.00 C ATOM 531 CG TYR A 35 8.690 -5.707 -4.793 1.00 0.00 C ATOM 532 CD1 TYR A 35 8.803 -5.967 -6.153 1.00 0.00 C ATOM 533 CD2 TYR A 35 8.622 -4.381 -4.383 1.00 0.00 C ATOM 534 CE1 TYR A 35 8.849 -4.940 -7.075 1.00 0.00 C ATOM 535 CE2 TYR A 35 8.666 -3.348 -5.299 1.00 0.00 C ATOM 536 CZ TYR A 35 8.779 -3.632 -6.643 1.00 0.00 C ATOM 537 OH TYR A 35 8.823 -2.606 -7.559 1.00 0.00 O ATOM 0 H TYR A 35 6.375 -5.877 -3.400 1.00 0.00 H new ATOM 0 HA TYR A 35 7.331 -8.191 -4.818 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.738 -6.420 -2.784 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.500 -7.488 -3.945 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.856 -6.990 -6.495 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.533 -4.154 -3.331 1.00 0.00 H new ATOM 0 HE1 TYR A 35 8.939 -5.160 -8.129 1.00 0.00 H new ATOM 0 HE2 TYR A 35 8.612 -2.323 -4.964 1.00 0.00 H new ATOM 0 HH TYR A 35 8.436 -2.908 -8.407 1.00 0.00 H new ATOM 547 N LYS A 36 7.122 -8.242 -1.519 1.00 0.00 N ATOM 548 CA LYS A 36 7.082 -9.127 -0.360 1.00 0.00 C ATOM 549 C LYS A 36 5.863 -8.833 0.507 1.00 0.00 C ATOM 550 O LYS A 36 5.102 -7.906 0.230 1.00 0.00 O ATOM 551 CB LYS A 36 8.360 -8.973 0.468 1.00 0.00 C ATOM 552 CG LYS A 36 8.528 -7.592 1.077 1.00 0.00 C ATOM 553 CD LYS A 36 9.449 -7.623 2.285 1.00 0.00 C ATOM 554 CE LYS A 36 8.805 -8.344 3.459 1.00 0.00 C ATOM 555 NZ LYS A 36 9.479 -8.020 4.746 1.00 0.00 N ATOM 0 H LYS A 36 6.962 -7.258 -1.303 1.00 0.00 H new ATOM 0 HA LYS A 36 7.010 -10.154 -0.719 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.357 -9.715 1.266 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.221 -9.189 -0.165 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.931 -6.910 0.328 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.554 -7.202 1.371 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.382 -8.119 2.019 1.00 0.00 H new ATOM 0 HD3 LYS A 36 9.702 -6.604 2.577 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.752 -8.069 3.521 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.844 -9.420 3.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.960 -8.463 5.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.454 -8.382 4.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.495 -6.989 4.880 1.00 0.00 H new ATOM 569 N GLN A 37 5.684 -9.628 1.558 1.00 0.00 N ATOM 570 CA GLN A 37 4.557 -9.451 2.466 1.00 0.00 C ATOM 571 C GLN A 37 5.039 -9.128 3.876 1.00 0.00 C ATOM 572 O GLN A 37 5.700 -9.944 4.518 1.00 0.00 O ATOM 573 CB GLN A 37 3.690 -10.711 2.487 1.00 0.00 C ATOM 574 CG GLN A 37 2.439 -10.575 3.340 1.00 0.00 C ATOM 575 CD GLN A 37 1.656 -11.869 3.438 1.00 0.00 C ATOM 576 OE1 GLN A 37 1.688 -12.698 2.529 1.00 0.00 O ATOM 577 NE2 GLN A 37 0.946 -12.049 4.546 1.00 0.00 N ATOM 0 H GLN A 37 6.305 -10.400 1.801 1.00 0.00 H new ATOM 0 HA GLN A 37 3.960 -8.613 2.105 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.398 -10.958 1.466 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.285 -11.545 2.860 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.720 -10.248 4.341 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.800 -9.799 2.919 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.948 -11.335 5.275 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.399 -12.901 4.668 1.00 0.00 H new ATOM 586 N ILE A 38 4.705 -7.933 4.351 1.00 0.00 N ATOM 587 CA ILE A 38 5.103 -7.502 5.685 1.00 0.00 C ATOM 588 C ILE A 38 4.307 -8.235 6.760 1.00 0.00 C ATOM 589 O ILE A 38 4.869 -8.983 7.561 1.00 0.00 O ATOM 590 CB ILE A 38 4.914 -5.985 5.867 1.00 0.00 C ATOM 591 CG1 ILE A 38 5.606 -5.223 4.736 1.00 0.00 C ATOM 592 CG2 ILE A 38 5.453 -5.542 7.219 1.00 0.00 C ATOM 593 CD1 ILE A 38 7.093 -5.042 4.950 1.00 0.00 C ATOM 0 H ILE A 38 4.159 -7.246 3.831 1.00 0.00 H new ATOM 0 HA ILE A 38 6.161 -7.743 5.791 1.00 0.00 H new ATOM 0 HB ILE A 38 3.848 -5.760 5.832 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.444 -5.755 3.798 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.140 -4.243 4.631 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.312 -4.467 7.332 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.918 -6.064 8.013 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.515 -5.777 7.282 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.518 -4.494 4.109 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.263 -4.483 5.870 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.571 -6.019 5.025 1.00 0.00 H new ATOM 605 N ASP A 39 2.997 -8.018 6.769 1.00 0.00 N ATOM 606 CA ASP A 39 2.122 -8.660 7.744 1.00 0.00 C ATOM 607 C ASP A 39 0.848 -9.169 7.077 1.00 0.00 C ATOM 608 O ASP A 39 0.641 -8.971 5.880 1.00 0.00 O ATOM 609 CB ASP A 39 1.770 -7.683 8.867 1.00 0.00 C ATOM 610 CG ASP A 39 1.302 -8.390 10.123 1.00 0.00 C ATOM 611 OD1 ASP A 39 1.886 -9.439 10.466 1.00 0.00 O ATOM 612 OD2 ASP A 39 0.350 -7.895 10.763 1.00 0.00 O ATOM 0 H ASP A 39 2.517 -7.403 6.112 1.00 0.00 H new ATOM 0 HA ASP A 39 2.654 -9.511 8.168 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.642 -7.073 9.101 1.00 0.00 H new ATOM 0 HB3 ASP A 39 0.989 -7.005 8.523 1.00 0.00 H new ATOM 617 N GLN A 40 -0.002 -9.825 7.861 1.00 0.00 N ATOM 618 CA GLN A 40 -1.255 -10.364 7.345 1.00 0.00 C ATOM 619 C GLN A 40 -2.168 -9.245 6.855 1.00 0.00 C ATOM 620 O GLN A 40 -3.108 -9.484 6.099 1.00 0.00 O ATOM 621 CB GLN A 40 -1.966 -11.181 8.425 1.00 0.00 C ATOM 622 CG GLN A 40 -3.317 -11.723 7.988 1.00 0.00 C ATOM 623 CD GLN A 40 -3.827 -12.822 8.899 1.00 0.00 C ATOM 624 OE1 GLN A 40 -3.794 -12.696 10.123 1.00 0.00 O ATOM 625 NE2 GLN A 40 -4.304 -13.910 8.304 1.00 0.00 N ATOM 0 H GLN A 40 0.154 -9.996 8.854 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.022 -11.014 6.502 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.327 -12.014 8.718 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.103 -10.558 9.309 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.041 -10.909 7.967 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.239 -12.107 6.971 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.312 -13.972 7.286 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.662 -14.683 8.865 1.00 0.00 H new ATOM 634 N ASN A 41 -1.884 -8.022 7.291 1.00 0.00 N ATOM 635 CA ASN A 41 -2.680 -6.866 6.897 1.00 0.00 C ATOM 636 C ASN A 41 -1.791 -5.755 6.345 1.00 0.00 C ATOM 637 O ASN A 41 -2.186 -4.590 6.309 1.00 0.00 O ATOM 638 CB ASN A 41 -3.485 -6.344 8.089 1.00 0.00 C ATOM 639 CG ASN A 41 -4.842 -7.012 8.207 1.00 0.00 C ATOM 640 OD1 ASN A 41 -5.870 -6.415 7.887 1.00 0.00 O ATOM 641 ND2 ASN A 41 -4.850 -8.257 8.669 1.00 0.00 N ATOM 0 H ASN A 41 -1.108 -7.806 7.917 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.368 -7.181 6.112 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.920 -6.510 9.006 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.621 -5.267 7.989 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.733 -8.758 8.771 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.973 -8.713 8.922 1.00 0.00 H new ATOM 648 N TRP A 42 -0.590 -6.126 5.916 1.00 0.00 N ATOM 649 CA TRP A 42 0.355 -5.161 5.365 1.00 0.00 C ATOM 650 C TRP A 42 1.104 -5.751 4.175 1.00 0.00 C ATOM 651 O TRP A 42 1.172 -6.970 4.015 1.00 0.00 O ATOM 652 CB TRP A 42 1.349 -4.719 6.440 1.00 0.00 C ATOM 653 CG TRP A 42 0.762 -3.764 7.435 1.00 0.00 C ATOM 654 CD1 TRP A 42 0.239 -4.074 8.658 1.00 0.00 C ATOM 655 CD2 TRP A 42 0.637 -2.345 7.291 1.00 0.00 C ATOM 656 NE1 TRP A 42 -0.204 -2.933 9.283 1.00 0.00 N ATOM 657 CE2 TRP A 42 0.030 -1.859 8.465 1.00 0.00 C ATOM 658 CE3 TRP A 42 0.981 -1.438 6.285 1.00 0.00 C ATOM 659 CZ2 TRP A 42 -0.241 -0.507 8.658 1.00 0.00 C ATOM 660 CZ3 TRP A 42 0.711 -0.096 6.478 1.00 0.00 C ATOM 661 CH2 TRP A 42 0.106 0.359 7.656 1.00 0.00 C ATOM 0 H TRP A 42 -0.248 -7.087 5.939 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.209 -4.293 5.022 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.719 -5.599 6.966 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.208 -4.250 5.960 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.182 -5.069 9.073 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.637 -2.892 10.206 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.449 -1.779 5.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.708 -0.154 9.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.971 0.614 5.707 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.091 1.414 7.777 1.00 0.00 H new ATOM 672 N TYR A 43 1.664 -4.880 3.343 1.00 0.00 N ATOM 673 CA TYR A 43 2.405 -5.316 2.166 1.00 0.00 C ATOM 674 C TYR A 43 3.516 -4.327 1.825 1.00 0.00 C ATOM 675 O TYR A 43 3.665 -3.296 2.479 1.00 0.00 O ATOM 676 CB TYR A 43 1.462 -5.473 0.972 1.00 0.00 C ATOM 677 CG TYR A 43 0.680 -6.767 0.984 1.00 0.00 C ATOM 678 CD1 TYR A 43 1.330 -7.995 0.961 1.00 0.00 C ATOM 679 CD2 TYR A 43 -0.709 -6.762 1.020 1.00 0.00 C ATOM 680 CE1 TYR A 43 0.619 -9.179 0.971 1.00 0.00 C ATOM 681 CE2 TYR A 43 -1.428 -7.941 1.032 1.00 0.00 C ATOM 682 CZ TYR A 43 -0.760 -9.147 1.007 1.00 0.00 C ATOM 683 OH TYR A 43 -1.471 -10.325 1.019 1.00 0.00 O ATOM 0 H TYR A 43 1.619 -3.868 3.462 1.00 0.00 H new ATOM 0 HA TYR A 43 2.859 -6.281 2.391 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.764 -4.636 0.959 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.043 -5.418 0.051 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.409 -8.024 0.935 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.236 -5.819 1.039 1.00 0.00 H new ATOM 0 HE1 TYR A 43 1.140 -10.125 0.951 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.507 -7.919 1.061 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.431 -10.128 1.046 1.00 0.00 H new ATOM 693 N GLU A 44 4.292 -4.651 0.795 1.00 0.00 N ATOM 694 CA GLU A 44 5.389 -3.791 0.366 1.00 0.00 C ATOM 695 C GLU A 44 5.599 -3.888 -1.143 1.00 0.00 C ATOM 696 O GLU A 44 5.731 -4.981 -1.693 1.00 0.00 O ATOM 697 CB GLU A 44 6.678 -4.170 1.097 1.00 0.00 C ATOM 698 CG GLU A 44 7.934 -3.622 0.440 1.00 0.00 C ATOM 699 CD GLU A 44 9.084 -3.468 1.416 1.00 0.00 C ATOM 700 OE1 GLU A 44 8.995 -2.596 2.305 1.00 0.00 O ATOM 701 OE2 GLU A 44 10.072 -4.221 1.291 1.00 0.00 O ATOM 0 H GLU A 44 4.181 -5.502 0.243 1.00 0.00 H new ATOM 0 HA GLU A 44 5.128 -2.762 0.613 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.625 -3.804 2.122 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.750 -5.256 1.150 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.236 -4.287 -0.369 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.712 -2.654 -0.009 1.00 0.00 H new ATOM 708 N GLY A 45 5.627 -2.736 -1.806 1.00 0.00 N ATOM 709 CA GLY A 45 5.821 -2.713 -3.244 1.00 0.00 C ATOM 710 C GLY A 45 6.418 -1.407 -3.728 1.00 0.00 C ATOM 711 O GLY A 45 7.140 -0.737 -2.990 1.00 0.00 O ATOM 0 H GLY A 45 5.519 -1.819 -1.373 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.474 -3.536 -3.532 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.864 -2.877 -3.739 1.00 0.00 H new ATOM 715 N GLU A 46 6.119 -1.045 -4.971 1.00 0.00 N ATOM 716 CA GLU A 46 6.635 0.189 -5.552 1.00 0.00 C ATOM 717 C GLU A 46 5.501 1.041 -6.116 1.00 0.00 C ATOM 718 O GLU A 46 4.488 0.517 -6.580 1.00 0.00 O ATOM 719 CB GLU A 46 7.648 -0.125 -6.655 1.00 0.00 C ATOM 720 CG GLU A 46 8.226 1.112 -7.321 1.00 0.00 C ATOM 721 CD GLU A 46 8.855 0.810 -8.667 1.00 0.00 C ATOM 722 OE1 GLU A 46 8.117 0.776 -9.673 1.00 0.00 O ATOM 723 OE2 GLU A 46 10.087 0.608 -8.714 1.00 0.00 O ATOM 0 H GLU A 46 5.522 -1.588 -5.595 1.00 0.00 H new ATOM 0 HA GLU A 46 7.131 0.752 -4.762 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.462 -0.713 -6.232 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.167 -0.744 -7.413 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.437 1.852 -7.451 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.975 1.556 -6.666 1.00 0.00 H new ATOM 730 N HIS A 47 5.679 2.357 -6.070 1.00 0.00 N ATOM 731 CA HIS A 47 4.671 3.283 -6.576 1.00 0.00 C ATOM 732 C HIS A 47 5.269 4.669 -6.797 1.00 0.00 C ATOM 733 O HIS A 47 5.844 5.261 -5.883 1.00 0.00 O ATOM 734 CB HIS A 47 3.495 3.371 -5.603 1.00 0.00 C ATOM 735 CG HIS A 47 2.379 4.243 -6.090 1.00 0.00 C ATOM 736 ND1 HIS A 47 2.035 5.433 -5.484 1.00 0.00 N ATOM 737 CD2 HIS A 47 1.529 4.093 -7.132 1.00 0.00 C ATOM 738 CE1 HIS A 47 1.020 5.976 -6.131 1.00 0.00 C ATOM 739 NE2 HIS A 47 0.694 5.184 -7.136 1.00 0.00 N ATOM 0 H HIS A 47 6.511 2.807 -5.688 1.00 0.00 H new ATOM 0 HA HIS A 47 4.313 2.904 -7.533 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.109 2.368 -5.421 1.00 0.00 H new ATOM 0 HB3 HIS A 47 3.853 3.753 -4.647 1.00 0.00 H new ATOM 0 HD1 HIS A 47 2.493 5.831 -4.664 1.00 0.00 H new ATOM 0 HD2 HIS A 47 1.510 3.269 -7.830 1.00 0.00 H new ATOM 0 HE1 HIS A 47 0.538 6.910 -5.881 1.00 0.00 H new ATOM 748 N HIS A 48 5.130 5.181 -8.016 1.00 0.00 N ATOM 749 CA HIS A 48 5.656 6.498 -8.357 1.00 0.00 C ATOM 750 C HIS A 48 7.112 6.631 -7.920 1.00 0.00 C ATOM 751 O HIS A 48 7.472 7.561 -7.199 1.00 0.00 O ATOM 752 CB HIS A 48 4.813 7.593 -7.703 1.00 0.00 C ATOM 753 CG HIS A 48 4.940 8.926 -8.372 1.00 0.00 C ATOM 754 ND1 HIS A 48 5.612 9.990 -7.809 1.00 0.00 N ATOM 755 CD2 HIS A 48 4.476 9.365 -9.566 1.00 0.00 C ATOM 756 CE1 HIS A 48 5.555 11.027 -8.627 1.00 0.00 C ATOM 757 NE2 HIS A 48 4.872 10.673 -9.700 1.00 0.00 N ATOM 0 H HIS A 48 4.658 4.704 -8.784 1.00 0.00 H new ATOM 0 HA HIS A 48 5.608 6.612 -9.440 1.00 0.00 H new ATOM 0 HB2 HIS A 48 3.766 7.289 -7.713 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.107 7.691 -6.658 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.902 8.793 -10.280 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.992 11.998 -8.448 1.00 0.00 H new ATOM 0 HE2 HIS A 48 4.671 11.274 -10.499 1.00 0.00 H new ATOM 766 N GLY A 49 7.946 5.693 -8.360 1.00 0.00 N ATOM 767 CA GLY A 49 9.352 5.723 -8.003 1.00 0.00 C ATOM 768 C GLY A 49 9.568 5.777 -6.504 1.00 0.00 C ATOM 769 O GLY A 49 10.608 6.241 -6.036 1.00 0.00 O ATOM 0 H GLY A 49 7.672 4.913 -8.957 1.00 0.00 H new ATOM 0 HA2 GLY A 49 9.845 4.839 -8.406 1.00 0.00 H new ATOM 0 HA3 GLY A 49 9.823 6.590 -8.466 1.00 0.00 H new ATOM 773 N ARG A 50 8.584 5.302 -5.748 1.00 0.00 N ATOM 774 CA ARG A 50 8.670 5.301 -4.293 1.00 0.00 C ATOM 775 C ARG A 50 8.373 3.913 -3.732 1.00 0.00 C ATOM 776 O ARG A 50 7.430 3.248 -4.160 1.00 0.00 O ATOM 777 CB ARG A 50 7.696 6.321 -3.702 1.00 0.00 C ATOM 778 CG ARG A 50 7.803 6.462 -2.192 1.00 0.00 C ATOM 779 CD ARG A 50 8.826 7.517 -1.802 1.00 0.00 C ATOM 780 NE ARG A 50 10.185 6.983 -1.787 1.00 0.00 N ATOM 781 CZ ARG A 50 11.271 7.739 -1.670 1.00 0.00 C ATOM 782 NH1 ARG A 50 11.157 9.055 -1.558 1.00 0.00 N ATOM 783 NH2 ARG A 50 12.474 7.179 -1.664 1.00 0.00 N ATOM 0 H ARG A 50 7.717 4.913 -6.119 1.00 0.00 H new ATOM 0 HA ARG A 50 9.687 5.577 -4.014 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.876 7.292 -4.163 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.678 6.030 -3.960 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.829 6.728 -1.780 1.00 0.00 H new ATOM 0 HG3 ARG A 50 8.083 5.503 -1.755 1.00 0.00 H new ATOM 0 HD2 ARG A 50 8.772 8.351 -2.502 1.00 0.00 H new ATOM 0 HD3 ARG A 50 8.581 7.912 -0.816 1.00 0.00 H new ATOM 0 HE ARG A 50 10.307 5.974 -1.871 1.00 0.00 H new ATOM 0 HH11 ARG A 50 10.234 9.489 -1.562 1.00 0.00 H new ATOM 0 HH12 ARG A 50 11.992 9.633 -1.468 1.00 0.00 H new ATOM 0 HH21 ARG A 50 12.566 6.167 -1.749 1.00 0.00 H new ATOM 0 HH22 ARG A 50 13.307 7.761 -1.574 1.00 0.00 H new ATOM 797 N VAL A 51 9.186 3.482 -2.772 1.00 0.00 N ATOM 798 CA VAL A 51 9.010 2.174 -2.152 1.00 0.00 C ATOM 799 C VAL A 51 8.601 2.309 -0.690 1.00 0.00 C ATOM 800 O VAL A 51 9.000 3.252 -0.008 1.00 0.00 O ATOM 801 CB VAL A 51 10.299 1.334 -2.238 1.00 0.00 C ATOM 802 CG1 VAL A 51 10.119 0.006 -1.520 1.00 0.00 C ATOM 803 CG2 VAL A 51 10.696 1.116 -3.690 1.00 0.00 C ATOM 0 H VAL A 51 9.972 4.019 -2.407 1.00 0.00 H new ATOM 0 HA VAL A 51 8.217 1.667 -2.702 1.00 0.00 H new ATOM 0 HB VAL A 51 11.103 1.880 -1.744 1.00 0.00 H new ATOM 0 HG11 VAL A 51 11.039 -0.574 -1.591 1.00 0.00 H new ATOM 0 HG12 VAL A 51 9.885 0.188 -0.471 1.00 0.00 H new ATOM 0 HG13 VAL A 51 9.303 -0.550 -1.982 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.608 0.521 -3.732 1.00 0.00 H new ATOM 0 HG22 VAL A 51 9.896 0.591 -4.211 1.00 0.00 H new ATOM 0 HG23 VAL A 51 10.869 2.080 -4.169 1.00 0.00 H new ATOM 813 N GLY A 52 7.802 1.359 -0.214 1.00 0.00 N ATOM 814 CA GLY A 52 7.353 1.390 1.166 1.00 0.00 C ATOM 815 C GLY A 52 6.369 0.280 1.480 1.00 0.00 C ATOM 816 O GLY A 52 6.359 -0.756 0.815 1.00 0.00 O ATOM 0 H GLY A 52 7.458 0.569 -0.759 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.215 1.305 1.827 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.887 2.354 1.372 1.00 0.00 H new ATOM 820 N ILE A 53 5.542 0.496 2.497 1.00 0.00 N ATOM 821 CA ILE A 53 4.551 -0.495 2.898 1.00 0.00 C ATOM 822 C ILE A 53 3.152 0.111 2.936 1.00 0.00 C ATOM 823 O ILE A 53 2.993 1.329 3.011 1.00 0.00 O ATOM 824 CB ILE A 53 4.878 -1.090 4.280 1.00 0.00 C ATOM 825 CG1 ILE A 53 4.669 -0.041 5.374 1.00 0.00 C ATOM 826 CG2 ILE A 53 6.306 -1.614 4.307 1.00 0.00 C ATOM 827 CD1 ILE A 53 4.594 -0.626 6.767 1.00 0.00 C ATOM 0 H ILE A 53 5.538 1.348 3.058 1.00 0.00 H new ATOM 0 HA ILE A 53 4.580 -1.290 2.153 1.00 0.00 H new ATOM 0 HB ILE A 53 4.202 -1.924 4.469 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.486 0.680 5.335 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.750 0.507 5.169 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.522 -2.031 5.291 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.423 -2.389 3.550 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.997 -0.797 4.100 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.445 0.175 7.491 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.760 -1.326 6.823 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.523 -1.150 6.992 1.00 0.00 H new ATOM 839 N PHE A 54 2.139 -0.749 2.884 1.00 0.00 N ATOM 840 CA PHE A 54 0.753 -0.299 2.913 1.00 0.00 C ATOM 841 C PHE A 54 -0.179 -1.435 3.324 1.00 0.00 C ATOM 842 O PHE A 54 0.082 -2.610 3.065 1.00 0.00 O ATOM 843 CB PHE A 54 0.341 0.243 1.543 1.00 0.00 C ATOM 844 CG PHE A 54 0.785 -0.622 0.398 1.00 0.00 C ATOM 845 CD1 PHE A 54 2.069 -0.514 -0.112 1.00 0.00 C ATOM 846 CD2 PHE A 54 -0.081 -1.543 -0.168 1.00 0.00 C ATOM 847 CE1 PHE A 54 2.480 -1.308 -1.166 1.00 0.00 C ATOM 848 CE2 PHE A 54 0.324 -2.340 -1.222 1.00 0.00 C ATOM 849 CZ PHE A 54 1.606 -2.223 -1.720 1.00 0.00 C ATOM 0 H PHE A 54 2.253 -1.761 2.822 1.00 0.00 H new ATOM 0 HA PHE A 54 0.672 0.499 3.651 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.744 0.344 1.512 1.00 0.00 H new ATOM 0 HB3 PHE A 54 0.758 1.242 1.416 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.756 0.199 0.319 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -1.085 -1.639 0.219 1.00 0.00 H new ATOM 0 HE1 PHE A 54 3.483 -1.213 -1.556 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.362 -3.053 -1.655 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.925 -2.846 -2.542 1.00 0.00 H new ATOM 859 N PRO A 55 -1.293 -1.078 3.981 1.00 0.00 N ATOM 860 CA PRO A 55 -2.287 -2.053 4.442 1.00 0.00 C ATOM 861 C PRO A 55 -3.054 -2.689 3.287 1.00 0.00 C ATOM 862 O PRO A 55 -3.421 -2.012 2.326 1.00 0.00 O ATOM 863 CB PRO A 55 -3.227 -1.215 5.312 1.00 0.00 C ATOM 864 CG PRO A 55 -3.092 0.173 4.788 1.00 0.00 C ATOM 865 CD PRO A 55 -1.668 0.304 4.324 1.00 0.00 C ATOM 0 HA PRO A 55 -1.826 -2.888 4.970 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.256 -1.568 5.237 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -2.947 -1.270 6.364 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.788 0.350 3.968 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -3.319 0.906 5.562 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -1.585 0.968 3.464 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -1.027 0.712 5.105 1.00 0.00 H new ATOM 873 N ARG A 56 -3.293 -3.992 3.389 1.00 0.00 N ATOM 874 CA ARG A 56 -4.016 -4.719 2.352 1.00 0.00 C ATOM 875 C ARG A 56 -5.456 -4.224 2.245 1.00 0.00 C ATOM 876 O ARG A 56 -5.969 -4.004 1.147 1.00 0.00 O ATOM 877 CB ARG A 56 -4.002 -6.220 2.648 1.00 0.00 C ATOM 878 CG ARG A 56 -4.877 -7.034 1.709 1.00 0.00 C ATOM 879 CD ARG A 56 -5.226 -8.388 2.306 1.00 0.00 C ATOM 880 NE ARG A 56 -6.244 -8.281 3.347 1.00 0.00 N ATOM 881 CZ ARG A 56 -6.645 -9.306 4.091 1.00 0.00 C ATOM 882 NH1 ARG A 56 -6.115 -10.508 3.910 1.00 0.00 N ATOM 883 NH2 ARG A 56 -7.576 -9.130 5.020 1.00 0.00 N ATOM 0 H ARG A 56 -2.997 -4.566 4.179 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.516 -4.539 1.400 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -2.977 -6.585 2.584 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.334 -6.383 3.673 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.793 -6.483 1.494 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.360 -7.176 0.760 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -5.582 -9.051 1.517 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.327 -8.843 2.723 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.671 -7.369 3.512 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -5.398 -10.647 3.198 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -6.425 -11.293 4.483 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.985 -8.207 5.164 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -7.883 -9.918 5.590 1.00 0.00 H new ATOM 897 N THR A 57 -6.104 -4.052 3.393 1.00 0.00 N ATOM 898 CA THR A 57 -7.485 -3.586 3.429 1.00 0.00 C ATOM 899 C THR A 57 -7.667 -2.340 2.569 1.00 0.00 C ATOM 900 O THR A 57 -8.786 -1.989 2.197 1.00 0.00 O ATOM 901 CB THR A 57 -7.935 -3.273 4.868 1.00 0.00 C ATOM 902 OG1 THR A 57 -7.245 -4.121 5.793 1.00 0.00 O ATOM 903 CG2 THR A 57 -9.436 -3.464 5.020 1.00 0.00 C ATOM 0 H THR A 57 -5.694 -4.228 4.310 1.00 0.00 H new ATOM 0 HA THR A 57 -8.101 -4.392 3.031 1.00 0.00 H new ATOM 0 HB THR A 57 -7.694 -2.232 5.081 1.00 0.00 H new ATOM 0 HG1 THR A 57 -7.536 -3.914 6.706 1.00 0.00 H new ATOM 0 HG21 THR A 57 -9.730 -3.237 6.045 1.00 0.00 H new ATOM 0 HG22 THR A 57 -9.959 -2.796 4.336 1.00 0.00 H new ATOM 0 HG23 THR A 57 -9.697 -4.497 4.788 1.00 0.00 H new ATOM 911 N TYR A 58 -6.559 -1.676 2.257 1.00 0.00 N ATOM 912 CA TYR A 58 -6.597 -0.468 1.442 1.00 0.00 C ATOM 913 C TYR A 58 -6.488 -0.807 -0.042 1.00 0.00 C ATOM 914 O TYR A 58 -7.071 -0.130 -0.889 1.00 0.00 O ATOM 915 CB TYR A 58 -5.466 0.480 1.844 1.00 0.00 C ATOM 916 CG TYR A 58 -5.816 1.383 3.004 1.00 0.00 C ATOM 917 CD1 TYR A 58 -6.086 0.858 4.262 1.00 0.00 C ATOM 918 CD2 TYR A 58 -5.878 2.762 2.843 1.00 0.00 C ATOM 919 CE1 TYR A 58 -6.407 1.680 5.325 1.00 0.00 C ATOM 920 CE2 TYR A 58 -6.197 3.591 3.901 1.00 0.00 C ATOM 921 CZ TYR A 58 -6.461 3.046 5.140 1.00 0.00 C ATOM 922 OH TYR A 58 -6.780 3.868 6.196 1.00 0.00 O ATOM 0 H TYR A 58 -5.624 -1.954 2.556 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.554 0.025 1.614 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -4.586 -0.108 2.105 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.196 1.094 0.985 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -6.044 -0.211 4.411 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.673 3.193 1.874 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.615 1.255 6.296 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.239 4.661 3.759 1.00 0.00 H new ATOM 0 HH TYR A 58 -6.774 4.801 5.898 1.00 0.00 H new ATOM 932 N ILE A 59 -5.739 -1.861 -0.347 1.00 0.00 N ATOM 933 CA ILE A 59 -5.555 -2.293 -1.727 1.00 0.00 C ATOM 934 C ILE A 59 -6.298 -3.596 -1.999 1.00 0.00 C ATOM 935 O ILE A 59 -6.840 -4.215 -1.084 1.00 0.00 O ATOM 936 CB ILE A 59 -4.064 -2.485 -2.062 1.00 0.00 C ATOM 937 CG1 ILE A 59 -3.511 -3.716 -1.341 1.00 0.00 C ATOM 938 CG2 ILE A 59 -3.272 -1.242 -1.684 1.00 0.00 C ATOM 939 CD1 ILE A 59 -3.643 -4.994 -2.140 1.00 0.00 C ATOM 0 H ILE A 59 -5.250 -2.432 0.343 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.963 -1.506 -2.361 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.965 -2.642 -3.136 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.459 -3.549 -1.109 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.032 -3.835 -0.391 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.220 -1.393 -1.927 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -3.653 -0.385 -2.239 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.375 -1.056 -0.615 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.231 -5.825 -1.568 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.695 -5.185 -2.350 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.098 -4.894 -3.079 1.00 0.00 H new ATOM 951 N GLU A 60 -6.316 -4.008 -3.263 1.00 0.00 N ATOM 952 CA GLU A 60 -6.991 -5.239 -3.655 1.00 0.00 C ATOM 953 C GLU A 60 -6.125 -6.054 -4.611 1.00 0.00 C ATOM 954 O GLU A 60 -5.905 -5.660 -5.757 1.00 0.00 O ATOM 955 CB GLU A 60 -8.337 -4.923 -4.312 1.00 0.00 C ATOM 956 CG GLU A 60 -8.977 -6.119 -4.995 1.00 0.00 C ATOM 957 CD GLU A 60 -9.474 -7.157 -4.008 1.00 0.00 C ATOM 958 OE1 GLU A 60 -10.393 -6.840 -3.225 1.00 0.00 O ATOM 959 OE2 GLU A 60 -8.944 -8.288 -4.020 1.00 0.00 O ATOM 0 H GLU A 60 -5.871 -3.507 -4.032 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.164 -5.830 -2.756 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -9.020 -4.540 -3.554 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -8.196 -4.129 -5.045 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.811 -5.779 -5.609 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.253 -6.579 -5.667 1.00 0.00 H new ATOM 966 N LEU A 61 -5.636 -7.193 -4.132 1.00 0.00 N ATOM 967 CA LEU A 61 -4.793 -8.064 -4.944 1.00 0.00 C ATOM 968 C LEU A 61 -5.532 -8.525 -6.196 1.00 0.00 C ATOM 969 O LEU A 61 -6.509 -9.271 -6.115 1.00 0.00 O ATOM 970 CB LEU A 61 -4.346 -9.278 -4.127 1.00 0.00 C ATOM 971 CG LEU A 61 -3.082 -9.093 -3.287 1.00 0.00 C ATOM 972 CD1 LEU A 61 -2.881 -10.279 -2.356 1.00 0.00 C ATOM 973 CD2 LEU A 61 -1.868 -8.905 -4.185 1.00 0.00 C ATOM 0 H LEU A 61 -5.809 -7.535 -3.187 1.00 0.00 H new ATOM 0 HA LEU A 61 -3.915 -7.496 -5.251 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -5.161 -9.564 -3.462 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -4.185 -10.112 -4.811 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.201 -8.197 -2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -1.977 -10.129 -1.766 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.739 -10.367 -1.689 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.784 -11.191 -2.945 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -0.977 -8.775 -3.570 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.746 -9.783 -4.820 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.010 -8.023 -4.809 1.00 0.00 H new ATOM 985 N LEU A 62 -5.059 -8.076 -7.354 1.00 0.00 N ATOM 986 CA LEU A 62 -5.673 -8.444 -8.625 1.00 0.00 C ATOM 987 C LEU A 62 -5.250 -9.846 -9.049 1.00 0.00 C ATOM 988 O LEU A 62 -4.062 -10.168 -9.068 1.00 0.00 O ATOM 989 CB LEU A 62 -5.292 -7.434 -9.709 1.00 0.00 C ATOM 990 CG LEU A 62 -5.571 -5.965 -9.386 1.00 0.00 C ATOM 991 CD1 LEU A 62 -4.674 -5.057 -10.214 1.00 0.00 C ATOM 992 CD2 LEU A 62 -7.037 -5.636 -9.629 1.00 0.00 C ATOM 0 H LEU A 62 -4.253 -7.457 -7.439 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.755 -8.436 -8.493 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.228 -7.543 -9.921 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.827 -7.692 -10.623 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.351 -5.795 -8.332 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.886 -4.016 -9.971 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.630 -5.276 -9.991 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.862 -5.228 -11.274 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.218 -4.587 -9.394 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.283 -5.822 -10.674 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.661 -6.263 -8.992 1.00 0.00 H new