USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 407 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 50 LYS NZ :NH3+ -125:sc= 0.153 (180deg=-0.567) USER MOD Set 1.2: A 53 SER OG : rot 180:sc= 0.941 USER MOD Set 2.1: A 41 CYS SG : rot 60:sc= -2.28! USER MOD Set 2.2: A 44 CYS SG : rot -47:sc= 1.45 USER MOD Set 2.3: A 57 HIS : no HD1:sc= -3.19 K(o=-8.9,f=-7.7) USER MOD Set 2.4: A 61 SER OG : rot 150:sc= 0 USER MOD Set 2.5: A 62 HIS : no HD1:sc= -4.86! C(o=-8.9!,f=-9.9!) USER MOD Set 3.1: A 24 ASN : amide:sc=-0.00548 K(o=-1.1,f=-1.7) USER MOD Set 3.2: A 27 GLN : amide:sc= -1.04 K(o=-1.1,f=-2.6!) USER MOD Set 4.1: A 10 CYS SG : rot 130:sc= -1.77 USER MOD Set 4.2: A 13 CYS SG : rot -35:sc= -0.155 USER MOD Set 4.3: A 26 HIS : no HD1:sc= -1.01 K(o=-11,f=-14!) USER MOD Set 4.4: A 30 HIS : no HD1:sc= -8.11! C(o=-11!,f=-14!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.0093) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 140:sc= -0.619 USER MOD Single : A 19 GLN : amide:sc= -0.016 K(o=-0.016,f=-0.98) USER MOD Single : A 20 LYS NZ :NH3+ -156:sc= -0.0627 (180deg=-0.327) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 168:sc= -1.37! (180deg=-1.53!) USER MOD Single : A 46 LYS NZ :NH3+ -109:sc= 0.277 (180deg=0) USER MOD Single : A 59 SER OG : rot -26:sc= 0.316 USER MOD Single : A 60 LYS NZ :NH3+ -101:sc= -1.53 (180deg=-3.05!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -6.729 -11.268 8.821 1.00 0.00 N ATOM 60 CA GLY A 7 -7.574 -10.095 8.699 1.00 0.00 C ATOM 61 C GLY A 7 -7.164 -9.202 7.545 1.00 0.00 C ATOM 62 O GLY A 7 -6.017 -9.239 7.098 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.609 -10.409 8.561 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.535 -9.525 9.627 1.00 0.00 H new ATOM 66 N LEU A 8 -8.103 -8.398 7.058 1.00 0.00 N ATOM 67 CA LEU A 8 -7.834 -7.492 5.947 1.00 0.00 C ATOM 68 C LEU A 8 -6.925 -6.349 6.384 1.00 0.00 C ATOM 69 O LEU A 8 -6.998 -5.886 7.522 1.00 0.00 O ATOM 70 CB LEU A 8 -9.145 -6.933 5.391 1.00 0.00 C ATOM 71 CG LEU A 8 -10.223 -7.962 5.049 1.00 0.00 C ATOM 72 CD1 LEU A 8 -11.608 -7.346 5.175 1.00 0.00 C ATOM 73 CD2 LEU A 8 -10.009 -8.514 3.648 1.00 0.00 C ATOM 0 H LEU A 8 -9.057 -8.355 7.415 1.00 0.00 H new ATOM 0 HA LEU A 8 -7.326 -8.056 5.165 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -9.556 -6.234 6.119 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.920 -6.360 4.491 1.00 0.00 H new ATOM 0 HG LEU A 8 -10.148 -8.787 5.758 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -12.362 -8.093 4.928 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -11.761 -7.000 6.197 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -11.695 -6.502 4.490 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.786 -9.245 3.422 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.056 -7.700 2.925 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.032 -8.994 3.591 1.00 0.00 H new ATOM 85 N GLN A 9 -6.071 -5.897 5.471 1.00 0.00 N ATOM 86 CA GLN A 9 -5.148 -4.806 5.763 1.00 0.00 C ATOM 87 C GLN A 9 -5.164 -3.766 4.648 1.00 0.00 C ATOM 88 O GLN A 9 -5.056 -4.103 3.468 1.00 0.00 O ATOM 89 CB GLN A 9 -3.730 -5.346 5.952 1.00 0.00 C ATOM 90 CG GLN A 9 -2.683 -4.258 6.130 1.00 0.00 C ATOM 91 CD GLN A 9 -1.528 -4.698 7.008 1.00 0.00 C ATOM 92 OE1 GLN A 9 -1.005 -5.802 6.859 1.00 0.00 O ATOM 93 NE2 GLN A 9 -1.123 -3.833 7.931 1.00 0.00 N ATOM 0 H GLN A 9 -5.999 -6.269 4.524 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.473 -4.327 6.687 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.713 -6.001 6.823 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.465 -5.956 5.089 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.300 -3.964 5.153 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.151 -3.376 6.567 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.585 -2.928 8.020 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.350 -4.074 8.551 1.00 0.00 H new ATOM 102 N CYS A 10 -5.301 -2.500 5.028 1.00 0.00 N ATOM 103 CA CYS A 10 -5.332 -1.410 4.060 1.00 0.00 C ATOM 104 C CYS A 10 -3.925 -1.072 3.576 1.00 0.00 C ATOM 105 O CYS A 10 -2.946 -1.279 4.291 1.00 0.00 O ATOM 106 CB CYS A 10 -5.982 -0.170 4.678 1.00 0.00 C ATOM 107 SG CYS A 10 -5.550 1.390 3.843 1.00 0.00 S ATOM 0 H CYS A 10 -5.392 -2.204 6.000 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.924 -1.734 3.204 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.065 -0.293 4.658 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.688 -0.103 5.725 1.00 0.00 H new ATOM 0 HG CYS A 10 -6.635 2.057 3.580 1.00 0.00 H new ATOM 112 N GLU A 11 -3.834 -0.550 2.356 1.00 0.00 N ATOM 113 CA GLU A 11 -2.548 -0.184 1.776 1.00 0.00 C ATOM 114 C GLU A 11 -2.312 1.320 1.879 1.00 0.00 C ATOM 115 O GLU A 11 -1.182 1.771 2.067 1.00 0.00 O ATOM 116 CB GLU A 11 -2.480 -0.623 0.312 1.00 0.00 C ATOM 117 CG GLU A 11 -3.554 0.003 -0.561 1.00 0.00 C ATOM 118 CD GLU A 11 -3.848 -0.818 -1.802 1.00 0.00 C ATOM 119 OE1 GLU A 11 -3.696 -2.056 -1.744 1.00 0.00 O ATOM 120 OE2 GLU A 11 -4.231 -0.222 -2.831 1.00 0.00 O ATOM 0 H GLU A 11 -4.636 -0.372 1.751 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.767 -0.696 2.338 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.500 -0.365 -0.091 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.570 -1.708 0.262 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.469 0.117 0.020 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.239 1.003 -0.858 1.00 0.00 H new ATOM 127 N ILE A 12 -3.387 2.091 1.754 1.00 0.00 N ATOM 128 CA ILE A 12 -3.299 3.544 1.834 1.00 0.00 C ATOM 129 C ILE A 12 -2.483 3.979 3.046 1.00 0.00 C ATOM 130 O ILE A 12 -1.443 4.624 2.910 1.00 0.00 O ATOM 131 CB ILE A 12 -4.695 4.190 1.910 1.00 0.00 C ATOM 132 CG1 ILE A 12 -5.450 3.980 0.596 1.00 0.00 C ATOM 133 CG2 ILE A 12 -4.575 5.673 2.228 1.00 0.00 C ATOM 134 CD1 ILE A 12 -6.373 2.782 0.613 1.00 0.00 C ATOM 0 H ILE A 12 -4.329 1.734 1.597 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.802 3.880 0.924 1.00 0.00 H new ATOM 0 HB ILE A 12 -5.258 3.711 2.711 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -6.033 4.874 0.375 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -4.729 3.861 -0.213 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -5.570 6.116 2.278 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.072 5.800 3.187 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.997 6.167 1.447 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.875 2.695 -0.351 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.793 1.879 0.803 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -7.117 2.907 1.399 1.00 0.00 H new ATOM 146 N CYS A 13 -2.960 3.621 4.234 1.00 0.00 N ATOM 147 CA CYS A 13 -2.275 3.972 5.472 1.00 0.00 C ATOM 148 C CYS A 13 -1.615 2.746 6.095 1.00 0.00 C ATOM 149 O CYS A 13 -0.511 2.828 6.632 1.00 0.00 O ATOM 150 CB CYS A 13 -3.259 4.595 6.464 1.00 0.00 C ATOM 151 SG CYS A 13 -4.629 3.494 6.944 1.00 0.00 S ATOM 0 H CYS A 13 -3.819 3.087 4.365 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.498 4.699 5.235 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.715 4.892 7.361 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.673 5.503 6.026 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.976 2.763 5.926 1.00 0.00 H new ATOM 156 N GLY A 14 -2.299 1.609 6.019 1.00 0.00 N ATOM 157 CA GLY A 14 -1.764 0.382 6.579 1.00 0.00 C ATOM 158 C GLY A 14 -2.551 -0.097 7.783 1.00 0.00 C ATOM 159 O GLY A 14 -1.975 -0.588 8.755 1.00 0.00 O ATOM 0 H GLY A 14 -3.215 1.516 5.579 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.767 -0.395 5.814 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.725 0.541 6.868 1.00 0.00 H new ATOM 163 N PHE A 15 -3.870 0.046 7.721 1.00 0.00 N ATOM 164 CA PHE A 15 -4.737 -0.374 8.816 1.00 0.00 C ATOM 165 C PHE A 15 -5.169 -1.827 8.641 1.00 0.00 C ATOM 166 O PHE A 15 -4.828 -2.474 7.650 1.00 0.00 O ATOM 167 CB PHE A 15 -5.969 0.530 8.894 1.00 0.00 C ATOM 168 CG PHE A 15 -6.735 0.390 10.178 1.00 0.00 C ATOM 169 CD1 PHE A 15 -6.113 0.601 11.398 1.00 0.00 C ATOM 170 CD2 PHE A 15 -8.078 0.045 10.166 1.00 0.00 C ATOM 171 CE1 PHE A 15 -6.816 0.472 12.582 1.00 0.00 C ATOM 172 CE2 PHE A 15 -8.785 -0.084 11.346 1.00 0.00 C ATOM 173 CZ PHE A 15 -8.153 0.129 12.556 1.00 0.00 C ATOM 0 H PHE A 15 -4.363 0.450 6.924 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.174 -0.290 9.745 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.656 1.568 8.778 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -6.631 0.301 8.059 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.067 0.869 11.425 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.577 -0.125 9.223 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.319 0.639 13.526 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -9.831 -0.351 11.323 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.704 0.027 13.479 1.00 0.00 H new ATOM 183 N THR A 16 -5.921 -2.335 9.613 1.00 0.00 N ATOM 184 CA THR A 16 -6.399 -3.711 9.569 1.00 0.00 C ATOM 185 C THR A 16 -7.787 -3.832 10.188 1.00 0.00 C ATOM 186 O THR A 16 -8.038 -3.313 11.276 1.00 0.00 O ATOM 187 CB THR A 16 -5.437 -4.663 10.304 1.00 0.00 C ATOM 188 OG1 THR A 16 -4.831 -3.988 11.412 1.00 0.00 O ATOM 189 CG2 THR A 16 -4.356 -5.174 9.362 1.00 0.00 C ATOM 0 H THR A 16 -6.212 -1.814 10.440 1.00 0.00 H new ATOM 0 HA THR A 16 -6.448 -3.995 8.518 1.00 0.00 H new ATOM 0 HB THR A 16 -6.012 -5.515 10.668 1.00 0.00 H new ATOM 0 HG1 THR A 16 -4.222 -4.601 11.875 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.689 -5.844 9.904 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.819 -5.713 8.535 1.00 0.00 H new ATOM 0 HG23 THR A 16 -3.785 -4.331 8.972 1.00 0.00 H new ATOM 197 N CYS A 17 -8.683 -4.520 9.490 1.00 0.00 N ATOM 198 CA CYS A 17 -10.047 -4.709 9.972 1.00 0.00 C ATOM 199 C CYS A 17 -10.528 -6.130 9.700 1.00 0.00 C ATOM 200 O CYS A 17 -10.169 -6.734 8.689 1.00 0.00 O ATOM 201 CB CYS A 17 -10.988 -3.703 9.308 1.00 0.00 C ATOM 202 SG CYS A 17 -12.382 -3.201 10.345 1.00 0.00 S ATOM 0 H CYS A 17 -8.490 -4.956 8.588 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.052 -4.544 11.049 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -10.418 -2.817 9.030 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -11.373 -4.136 8.385 1.00 0.00 H new ATOM 0 HG CYS A 17 -12.595 -1.927 10.199 1.00 0.00 H new ATOM 208 N ARG A 18 -11.340 -6.659 10.609 1.00 0.00 N ATOM 209 CA ARG A 18 -11.868 -8.011 10.469 1.00 0.00 C ATOM 210 C ARG A 18 -12.975 -8.056 9.420 1.00 0.00 C ATOM 211 O ARG A 18 -12.882 -8.791 8.438 1.00 0.00 O ATOM 212 CB ARG A 18 -12.401 -8.515 11.811 1.00 0.00 C ATOM 213 CG ARG A 18 -11.338 -9.158 12.687 1.00 0.00 C ATOM 214 CD ARG A 18 -11.229 -10.651 12.424 1.00 0.00 C ATOM 215 NE ARG A 18 -12.165 -11.421 13.239 1.00 0.00 N ATOM 216 CZ ARG A 18 -13.168 -12.131 12.734 1.00 0.00 C ATOM 217 NH1 ARG A 18 -13.362 -12.170 11.423 1.00 0.00 N ATOM 218 NH2 ARG A 18 -13.978 -12.804 13.541 1.00 0.00 N ATOM 0 H ARG A 18 -11.647 -6.172 11.451 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.055 -8.660 10.143 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.848 -7.680 12.351 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.195 -9.239 11.628 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.375 -8.683 12.500 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.579 -8.989 13.737 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.420 -10.848 11.369 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.211 -10.982 12.631 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.042 -11.413 14.252 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.741 -11.654 10.800 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -14.133 -12.716 11.038 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.831 -12.777 14.550 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -14.748 -13.349 13.152 1.00 0.00 H new ATOM 232 N GLN A 19 -14.021 -7.265 9.637 1.00 0.00 N ATOM 233 CA GLN A 19 -15.146 -7.216 8.711 1.00 0.00 C ATOM 234 C GLN A 19 -14.772 -6.462 7.439 1.00 0.00 C ATOM 235 O GLN A 19 -14.175 -5.386 7.495 1.00 0.00 O ATOM 236 CB GLN A 19 -16.353 -6.552 9.376 1.00 0.00 C ATOM 237 CG GLN A 19 -17.051 -7.438 10.394 1.00 0.00 C ATOM 238 CD GLN A 19 -18.107 -8.327 9.767 1.00 0.00 C ATOM 239 OE1 GLN A 19 -18.188 -8.447 8.544 1.00 0.00 O ATOM 240 NE2 GLN A 19 -18.925 -8.956 10.603 1.00 0.00 N ATOM 0 H GLN A 19 -14.113 -6.650 10.445 1.00 0.00 H new ATOM 0 HA GLN A 19 -15.407 -8.239 8.441 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -16.028 -5.635 9.867 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -17.069 -6.264 8.606 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -16.310 -8.060 10.897 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -17.514 -6.813 11.157 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -18.822 -8.828 11.610 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -19.656 -9.567 10.238 1.00 0.00 H new ATOM 249 N LYS A 20 -15.126 -7.032 6.293 1.00 0.00 N ATOM 250 CA LYS A 20 -14.829 -6.414 5.006 1.00 0.00 C ATOM 251 C LYS A 20 -15.515 -5.057 4.883 1.00 0.00 C ATOM 252 O LYS A 20 -14.867 -4.046 4.615 1.00 0.00 O ATOM 253 CB LYS A 20 -15.276 -7.328 3.863 1.00 0.00 C ATOM 254 CG LYS A 20 -14.878 -6.821 2.487 1.00 0.00 C ATOM 255 CD LYS A 20 -14.561 -7.967 1.541 1.00 0.00 C ATOM 256 CE LYS A 20 -14.945 -7.629 0.109 1.00 0.00 C ATOM 257 NZ LYS A 20 -16.422 -7.542 -0.063 1.00 0.00 N ATOM 0 H LYS A 20 -15.620 -7.922 6.229 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.751 -6.264 4.943 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -14.848 -8.319 4.013 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -16.360 -7.439 3.901 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -15.686 -6.219 2.072 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -14.008 -6.170 2.576 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.496 -8.196 1.589 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -15.095 -8.862 1.860 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.490 -6.680 -0.175 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.545 -8.388 -0.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -16.666 -7.717 -1.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -16.884 -8.255 0.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -16.748 -6.594 0.212 1.00 0.00 H new ATOM 271 N ALA A 21 -16.829 -5.043 5.081 1.00 0.00 N ATOM 272 CA ALA A 21 -17.601 -3.809 4.996 1.00 0.00 C ATOM 273 C ALA A 21 -16.901 -2.672 5.731 1.00 0.00 C ATOM 274 O ALA A 21 -16.686 -1.597 5.171 1.00 0.00 O ATOM 275 CB ALA A 21 -18.999 -4.022 5.557 1.00 0.00 C ATOM 0 H ALA A 21 -17.381 -5.872 5.301 1.00 0.00 H new ATOM 0 HA ALA A 21 -17.682 -3.531 3.945 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -19.564 -3.093 5.487 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -19.506 -4.799 4.985 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -18.929 -4.327 6.601 1.00 0.00 H new ATOM 281 N SER A 22 -16.549 -2.915 6.990 1.00 0.00 N ATOM 282 CA SER A 22 -15.877 -1.909 7.804 1.00 0.00 C ATOM 283 C SER A 22 -14.684 -1.316 7.060 1.00 0.00 C ATOM 284 O SER A 22 -14.479 -0.102 7.057 1.00 0.00 O ATOM 285 CB SER A 22 -15.415 -2.519 9.128 1.00 0.00 C ATOM 286 OG SER A 22 -16.521 -2.857 9.947 1.00 0.00 O ATOM 0 H SER A 22 -16.718 -3.800 7.468 1.00 0.00 H new ATOM 0 HA SER A 22 -16.589 -1.109 8.010 1.00 0.00 H new ATOM 0 HB2 SER A 22 -14.817 -3.409 8.933 1.00 0.00 H new ATOM 0 HB3 SER A 22 -14.772 -1.812 9.653 1.00 0.00 H new ATOM 0 HG SER A 22 -16.199 -3.247 10.787 1.00 0.00 H new ATOM 292 N LEU A 23 -13.898 -2.183 6.430 1.00 0.00 N ATOM 293 CA LEU A 23 -12.724 -1.748 5.682 1.00 0.00 C ATOM 294 C LEU A 23 -13.112 -0.761 4.586 1.00 0.00 C ATOM 295 O LEU A 23 -12.475 0.279 4.419 1.00 0.00 O ATOM 296 CB LEU A 23 -12.009 -2.953 5.069 1.00 0.00 C ATOM 297 CG LEU A 23 -10.682 -2.662 4.367 1.00 0.00 C ATOM 298 CD1 LEU A 23 -9.607 -2.309 5.384 1.00 0.00 C ATOM 299 CD2 LEU A 23 -10.251 -3.853 3.525 1.00 0.00 C ATOM 0 H LEU A 23 -14.053 -3.191 6.423 1.00 0.00 H new ATOM 0 HA LEU A 23 -12.048 -1.247 6.375 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -11.827 -3.682 5.859 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -12.681 -3.422 4.351 1.00 0.00 H new ATOM 0 HG LEU A 23 -10.823 -1.807 3.705 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.670 -2.105 4.867 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.912 -1.425 5.944 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.468 -3.144 6.071 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -9.305 -3.627 3.033 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -10.128 -4.726 4.166 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -11.011 -4.060 2.772 1.00 0.00 H new ATOM 311 N ASN A 24 -14.162 -1.093 3.842 1.00 0.00 N ATOM 312 CA ASN A 24 -14.636 -0.235 2.762 1.00 0.00 C ATOM 313 C ASN A 24 -14.910 1.178 3.270 1.00 0.00 C ATOM 314 O ASN A 24 -14.390 2.154 2.730 1.00 0.00 O ATOM 315 CB ASN A 24 -15.906 -0.819 2.139 1.00 0.00 C ATOM 316 CG ASN A 24 -15.627 -2.065 1.320 1.00 0.00 C ATOM 317 OD1 ASN A 24 -14.553 -2.211 0.737 1.00 0.00 O ATOM 318 ND2 ASN A 24 -16.596 -2.972 1.275 1.00 0.00 N ATOM 0 H ASN A 24 -14.701 -1.950 3.967 1.00 0.00 H new ATOM 0 HA ASN A 24 -13.856 -0.185 2.002 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -16.618 -1.058 2.929 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -16.375 -0.067 1.504 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -16.466 -3.832 0.742 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -17.471 -2.809 1.774 1.00 0.00 H new ATOM 325 N TRP A 25 -15.728 1.278 4.312 1.00 0.00 N ATOM 326 CA TRP A 25 -16.070 2.571 4.893 1.00 0.00 C ATOM 327 C TRP A 25 -14.813 3.359 5.245 1.00 0.00 C ATOM 328 O TRP A 25 -14.821 4.590 5.251 1.00 0.00 O ATOM 329 CB TRP A 25 -16.933 2.379 6.141 1.00 0.00 C ATOM 330 CG TRP A 25 -17.300 3.668 6.813 1.00 0.00 C ATOM 331 CD1 TRP A 25 -16.444 4.579 7.362 1.00 0.00 C ATOM 332 CD2 TRP A 25 -18.620 4.187 7.007 1.00 0.00 C ATOM 333 NE1 TRP A 25 -17.152 5.633 7.886 1.00 0.00 N ATOM 334 CE2 TRP A 25 -18.489 5.417 7.681 1.00 0.00 C ATOM 335 CE3 TRP A 25 -19.900 3.734 6.676 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -19.589 6.196 8.029 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -20.991 4.508 7.022 1.00 0.00 C ATOM 338 CH2 TRP A 25 -20.831 5.728 7.692 1.00 0.00 C ATOM 0 H TRP A 25 -16.166 0.480 4.771 1.00 0.00 H new ATOM 0 HA TRP A 25 -16.635 3.137 4.152 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -17.845 1.849 5.866 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -16.398 1.747 6.850 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -15.368 4.485 7.381 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -16.748 6.445 8.352 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -20.034 2.795 6.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -19.467 7.136 8.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -21.985 4.167 6.772 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -21.704 6.310 7.948 1.00 0.00 H new ATOM 349 N HIS A 26 -13.733 2.641 5.540 1.00 0.00 N ATOM 350 CA HIS A 26 -12.467 3.275 5.893 1.00 0.00 C ATOM 351 C HIS A 26 -11.666 3.622 4.641 1.00 0.00 C ATOM 352 O HIS A 26 -10.717 4.403 4.699 1.00 0.00 O ATOM 353 CB HIS A 26 -11.648 2.356 6.799 1.00 0.00 C ATOM 354 CG HIS A 26 -10.168 2.554 6.672 1.00 0.00 C ATOM 355 ND1 HIS A 26 -9.482 3.546 7.340 1.00 0.00 N ATOM 356 CD2 HIS A 26 -9.243 1.879 5.951 1.00 0.00 C ATOM 357 CE1 HIS A 26 -8.199 3.474 7.033 1.00 0.00 C ATOM 358 NE2 HIS A 26 -8.028 2.470 6.193 1.00 0.00 N ATOM 0 H HIS A 26 -13.709 1.621 5.542 1.00 0.00 H new ATOM 0 HA HIS A 26 -12.687 4.198 6.429 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -11.941 2.525 7.835 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -11.889 1.319 6.565 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -9.427 1.033 5.305 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.422 4.125 7.406 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -7.137 2.180 5.789 1.00 0.00 H new ATOM 366 N GLN A 27 -12.055 3.036 3.514 1.00 0.00 N ATOM 367 CA GLN A 27 -11.372 3.283 2.250 1.00 0.00 C ATOM 368 C GLN A 27 -12.025 4.435 1.494 1.00 0.00 C ATOM 369 O GLN A 27 -11.340 5.264 0.894 1.00 0.00 O ATOM 370 CB GLN A 27 -11.380 2.020 1.386 1.00 0.00 C ATOM 371 CG GLN A 27 -10.590 0.868 1.985 1.00 0.00 C ATOM 372 CD GLN A 27 -10.872 -0.453 1.298 1.00 0.00 C ATOM 373 OE1 GLN A 27 -11.884 -0.605 0.611 1.00 0.00 O ATOM 374 NE2 GLN A 27 -9.978 -1.418 1.478 1.00 0.00 N ATOM 0 H GLN A 27 -12.839 2.387 3.450 1.00 0.00 H new ATOM 0 HA GLN A 27 -10.340 3.557 2.471 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -12.411 1.701 1.232 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.971 2.259 0.404 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.525 1.089 1.916 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.830 0.780 3.045 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.154 -1.249 2.055 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.115 -2.329 1.039 1.00 0.00 H new ATOM 383 N ARG A 28 -13.353 4.480 1.526 1.00 0.00 N ATOM 384 CA ARG A 28 -14.098 5.530 0.842 1.00 0.00 C ATOM 385 C ARG A 28 -13.558 6.909 1.211 1.00 0.00 C ATOM 386 O ARG A 28 -13.532 7.819 0.382 1.00 0.00 O ATOM 387 CB ARG A 28 -15.584 5.442 1.195 1.00 0.00 C ATOM 388 CG ARG A 28 -15.913 5.969 2.582 1.00 0.00 C ATOM 389 CD ARG A 28 -17.394 6.282 2.723 1.00 0.00 C ATOM 390 NE ARG A 28 -17.662 7.169 3.852 1.00 0.00 N ATOM 391 CZ ARG A 28 -17.336 8.456 3.868 1.00 0.00 C ATOM 392 NH1 ARG A 28 -16.734 9.005 2.822 1.00 0.00 N ATOM 393 NH2 ARG A 28 -17.613 9.198 4.933 1.00 0.00 N ATOM 0 H ARG A 28 -13.935 3.802 2.018 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.977 5.387 -0.232 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -16.158 6.003 0.457 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -15.904 4.402 1.125 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -15.623 5.232 3.331 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -15.330 6.869 2.778 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.755 6.745 1.805 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -17.950 5.353 2.852 1.00 0.00 H new ATOM 0 HE ARG A 28 -18.125 6.779 4.673 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.520 8.438 2.001 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -16.485 9.994 2.838 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -18.076 8.780 5.740 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -17.362 10.187 4.945 1.00 0.00 H new ATOM 407 N LYS A 29 -13.128 7.056 2.459 1.00 0.00 N ATOM 408 CA LYS A 29 -12.587 8.322 2.938 1.00 0.00 C ATOM 409 C LYS A 29 -11.201 8.578 2.354 1.00 0.00 C ATOM 410 O LYS A 29 -10.848 9.717 2.045 1.00 0.00 O ATOM 411 CB LYS A 29 -12.516 8.324 4.467 1.00 0.00 C ATOM 412 CG LYS A 29 -11.738 7.153 5.041 1.00 0.00 C ATOM 413 CD LYS A 29 -11.315 7.414 6.477 1.00 0.00 C ATOM 414 CE LYS A 29 -11.300 6.133 7.296 1.00 0.00 C ATOM 415 NZ LYS A 29 -12.609 5.884 7.961 1.00 0.00 N ATOM 0 H LYS A 29 -13.144 6.313 3.158 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.253 9.120 2.610 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.055 9.254 4.800 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.529 8.309 4.869 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.351 6.253 4.999 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.855 6.967 4.429 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.323 7.866 6.489 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.997 8.131 6.934 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.056 5.291 6.648 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.515 6.193 8.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.628 4.915 8.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.737 6.561 8.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.377 6.002 7.270 1.00 0.00 H new ATOM 429 N HIS A 30 -10.421 7.513 2.205 1.00 0.00 N ATOM 430 CA HIS A 30 -9.074 7.622 1.655 1.00 0.00 C ATOM 431 C HIS A 30 -9.101 8.279 0.278 1.00 0.00 C ATOM 432 O HIS A 30 -8.261 9.122 -0.035 1.00 0.00 O ATOM 433 CB HIS A 30 -8.425 6.241 1.562 1.00 0.00 C ATOM 434 CG HIS A 30 -7.685 5.843 2.802 1.00 0.00 C ATOM 435 ND1 HIS A 30 -6.974 6.737 3.575 1.00 0.00 N ATOM 436 CD2 HIS A 30 -7.550 4.638 3.403 1.00 0.00 C ATOM 437 CE1 HIS A 30 -6.432 6.099 4.597 1.00 0.00 C ATOM 438 NE2 HIS A 30 -6.767 4.823 4.516 1.00 0.00 N ATOM 0 H HIS A 30 -10.698 6.564 2.457 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.484 8.248 2.325 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -9.196 5.499 1.355 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.736 6.228 0.718 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -7.978 3.704 3.069 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.820 6.544 5.367 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -6.489 4.094 5.173 1.00 0.00 H new ATOM 521 N LEU A 37 -1.149 13.248 -1.202 1.00 0.00 N ATOM 522 CA LEU A 37 -0.232 12.590 -2.126 1.00 0.00 C ATOM 523 C LEU A 37 -0.333 13.201 -3.520 1.00 0.00 C ATOM 524 O LEU A 37 -1.429 13.382 -4.052 1.00 0.00 O ATOM 525 CB LEU A 37 -0.530 11.092 -2.191 1.00 0.00 C ATOM 526 CG LEU A 37 -0.711 10.385 -0.847 1.00 0.00 C ATOM 527 CD1 LEU A 37 0.141 11.047 0.224 1.00 0.00 C ATOM 528 CD2 LEU A 37 -2.177 10.383 -0.439 1.00 0.00 C ATOM 0 HA LEU A 37 0.783 12.736 -1.758 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.436 10.947 -2.780 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.282 10.603 -2.730 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.383 9.351 -0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.001 10.530 1.173 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.191 10.996 -0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.155 12.090 0.331 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.287 9.876 0.520 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.531 11.410 -0.349 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.764 9.862 -1.195 1.00 0.00 H new ATOM 540 N ARG A 38 0.817 13.515 -4.108 1.00 0.00 N ATOM 541 CA ARG A 38 0.858 14.105 -5.441 1.00 0.00 C ATOM 542 C ARG A 38 1.577 13.182 -6.421 1.00 0.00 C ATOM 543 O ARG A 38 1.259 13.154 -7.610 1.00 0.00 O ATOM 544 CB ARG A 38 1.556 15.465 -5.399 1.00 0.00 C ATOM 545 CG ARG A 38 1.179 16.306 -4.190 1.00 0.00 C ATOM 546 CD ARG A 38 2.162 16.112 -3.047 1.00 0.00 C ATOM 547 NE ARG A 38 1.677 16.701 -1.802 1.00 0.00 N ATOM 548 CZ ARG A 38 1.669 18.008 -1.562 1.00 0.00 C ATOM 549 NH1 ARG A 38 2.115 18.856 -2.477 1.00 0.00 N ATOM 550 NH2 ARG A 38 1.212 18.468 -0.404 1.00 0.00 N ATOM 0 H ARG A 38 1.733 13.371 -3.682 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.168 14.242 -5.783 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.635 15.310 -5.401 1.00 0.00 H new ATOM 0 HB3 ARG A 38 1.311 16.018 -6.306 1.00 0.00 H new ATOM 0 HG2 ARG A 38 1.151 17.358 -4.472 1.00 0.00 H new ATOM 0 HG3 ARG A 38 0.176 16.038 -3.858 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.340 15.047 -2.899 1.00 0.00 H new ATOM 0 HD3 ARG A 38 3.119 16.561 -3.312 1.00 0.00 H new ATOM 0 HE ARG A 38 1.325 16.075 -1.077 1.00 0.00 H new ATOM 0 HH11 ARG A 38 2.466 18.506 -3.369 1.00 0.00 H new ATOM 0 HH12 ARG A 38 2.108 19.859 -2.290 1.00 0.00 H new ATOM 0 HH21 ARG A 38 0.867 17.818 0.302 1.00 0.00 H new ATOM 0 HH22 ARG A 38 1.206 19.471 -0.220 1.00 0.00 H new ATOM 564 N PHE A 39 2.548 12.430 -5.914 1.00 0.00 N ATOM 565 CA PHE A 39 3.313 11.507 -6.745 1.00 0.00 C ATOM 566 C PHE A 39 2.771 10.086 -6.620 1.00 0.00 C ATOM 567 O PHE A 39 3.029 9.380 -5.645 1.00 0.00 O ATOM 568 CB PHE A 39 4.791 11.539 -6.351 1.00 0.00 C ATOM 569 CG PHE A 39 5.343 12.928 -6.207 1.00 0.00 C ATOM 570 CD1 PHE A 39 5.039 13.697 -5.095 1.00 0.00 C ATOM 571 CD2 PHE A 39 6.167 13.465 -7.183 1.00 0.00 C ATOM 572 CE1 PHE A 39 5.546 14.976 -4.960 1.00 0.00 C ATOM 573 CE2 PHE A 39 6.677 14.743 -7.053 1.00 0.00 C ATOM 574 CZ PHE A 39 6.367 15.499 -5.940 1.00 0.00 C ATOM 0 H PHE A 39 2.824 12.441 -4.932 1.00 0.00 H new ATOM 0 HA PHE A 39 3.214 11.824 -7.783 1.00 0.00 H new ATOM 0 HB2 PHE A 39 4.919 11.006 -5.409 1.00 0.00 H new ATOM 0 HB3 PHE A 39 5.371 11.002 -7.102 1.00 0.00 H new ATOM 0 HD1 PHE A 39 4.399 13.293 -4.325 1.00 0.00 H new ATOM 0 HD2 PHE A 39 6.414 12.878 -8.055 1.00 0.00 H new ATOM 0 HE1 PHE A 39 5.300 15.566 -4.089 1.00 0.00 H new ATOM 0 HE2 PHE A 39 7.318 15.150 -7.821 1.00 0.00 H new ATOM 0 HZ PHE A 39 6.766 16.497 -5.836 1.00 0.00 H new ATOM 584 N PRO A 40 2.002 9.656 -7.631 1.00 0.00 N ATOM 585 CA PRO A 40 1.408 8.316 -7.659 1.00 0.00 C ATOM 586 C PRO A 40 2.452 7.223 -7.858 1.00 0.00 C ATOM 587 O PRO A 40 3.624 7.507 -8.110 1.00 0.00 O ATOM 588 CB PRO A 40 0.459 8.373 -8.858 1.00 0.00 C ATOM 589 CG PRO A 40 1.029 9.428 -9.742 1.00 0.00 C ATOM 590 CD PRO A 40 1.654 10.443 -8.826 1.00 0.00 C ATOM 0 HA PRO A 40 0.914 8.070 -6.719 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.409 7.412 -9.370 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.556 8.622 -8.548 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.770 9.008 -10.423 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.253 9.883 -10.357 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.535 10.901 -9.276 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.961 11.250 -8.588 1.00 0.00 H new ATOM 598 N CYS A 41 2.021 5.971 -7.745 1.00 0.00 N ATOM 599 CA CYS A 41 2.918 4.834 -7.913 1.00 0.00 C ATOM 600 C CYS A 41 2.678 4.145 -9.253 1.00 0.00 C ATOM 601 O CYS A 41 1.670 3.463 -9.439 1.00 0.00 O ATOM 602 CB CYS A 41 2.727 3.834 -6.771 1.00 0.00 C ATOM 603 SG CYS A 41 3.966 2.499 -6.736 1.00 0.00 S ATOM 0 H CYS A 41 1.055 5.718 -7.538 1.00 0.00 H new ATOM 0 HA CYS A 41 3.943 5.205 -7.894 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.760 4.371 -5.823 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.734 3.392 -6.852 1.00 0.00 H new ATOM 0 HG CYS A 41 5.153 3.012 -6.602 1.00 0.00 H new ATOM 608 N GLU A 42 3.611 4.328 -10.182 1.00 0.00 N ATOM 609 CA GLU A 42 3.500 3.724 -11.504 1.00 0.00 C ATOM 610 C GLU A 42 3.638 2.206 -11.423 1.00 0.00 C ATOM 611 O GLU A 42 3.573 1.510 -12.436 1.00 0.00 O ATOM 612 CB GLU A 42 4.567 4.294 -12.441 1.00 0.00 C ATOM 613 CG GLU A 42 5.984 3.891 -12.067 1.00 0.00 C ATOM 614 CD GLU A 42 6.945 3.985 -13.237 1.00 0.00 C ATOM 615 OE1 GLU A 42 7.223 5.116 -13.687 1.00 0.00 O ATOM 616 OE2 GLU A 42 7.419 2.928 -13.701 1.00 0.00 O ATOM 0 H GLU A 42 4.451 4.889 -10.043 1.00 0.00 H new ATOM 0 HA GLU A 42 2.513 3.961 -11.901 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.360 3.962 -13.458 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.495 5.382 -12.440 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.338 4.530 -11.258 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.979 2.869 -11.687 1.00 0.00 H new ATOM 623 N PHE A 43 3.829 1.700 -10.209 1.00 0.00 N ATOM 624 CA PHE A 43 3.978 0.265 -9.994 1.00 0.00 C ATOM 625 C PHE A 43 2.633 -0.379 -9.670 1.00 0.00 C ATOM 626 O PHE A 43 2.228 -1.352 -10.307 1.00 0.00 O ATOM 627 CB PHE A 43 4.971 -0.002 -8.861 1.00 0.00 C ATOM 628 CG PHE A 43 6.372 -0.253 -9.338 1.00 0.00 C ATOM 629 CD1 PHE A 43 6.755 -1.511 -9.774 1.00 0.00 C ATOM 630 CD2 PHE A 43 7.307 0.769 -9.350 1.00 0.00 C ATOM 631 CE1 PHE A 43 8.044 -1.745 -10.214 1.00 0.00 C ATOM 632 CE2 PHE A 43 8.598 0.541 -9.790 1.00 0.00 C ATOM 633 CZ PHE A 43 8.967 -0.718 -10.221 1.00 0.00 C ATOM 0 H PHE A 43 3.884 2.262 -9.360 1.00 0.00 H new ATOM 0 HA PHE A 43 4.360 -0.177 -10.914 1.00 0.00 H new ATOM 0 HB2 PHE A 43 4.974 0.851 -8.183 1.00 0.00 H new ATOM 0 HB3 PHE A 43 4.631 -0.864 -8.287 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.038 -2.318 -9.770 1.00 0.00 H new ATOM 0 HD2 PHE A 43 7.025 1.755 -9.012 1.00 0.00 H new ATOM 0 HE1 PHE A 43 8.329 -2.730 -10.552 1.00 0.00 H new ATOM 0 HE2 PHE A 43 9.317 1.347 -9.797 1.00 0.00 H new ATOM 0 HZ PHE A 43 9.975 -0.899 -10.563 1.00 0.00 H new ATOM 643 N CYS A 44 1.945 0.171 -8.675 1.00 0.00 N ATOM 644 CA CYS A 44 0.647 -0.348 -8.264 1.00 0.00 C ATOM 645 C CYS A 44 -0.444 0.701 -8.455 1.00 0.00 C ATOM 646 O CYS A 44 -1.569 0.380 -8.837 1.00 0.00 O ATOM 647 CB CYS A 44 0.692 -0.792 -6.800 1.00 0.00 C ATOM 648 SG CYS A 44 1.103 0.543 -5.631 1.00 0.00 S ATOM 0 H CYS A 44 2.266 0.977 -8.138 1.00 0.00 H new ATOM 0 HA CYS A 44 0.413 -1.208 -8.891 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.276 -1.212 -6.529 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.427 -1.591 -6.696 1.00 0.00 H new ATOM 0 HG CYS A 44 2.130 1.206 -6.073 1.00 0.00 H new ATOM 653 N GLY A 45 -0.103 1.958 -8.187 1.00 0.00 N ATOM 654 CA GLY A 45 -1.063 3.035 -8.336 1.00 0.00 C ATOM 655 C GLY A 45 -1.152 3.908 -7.100 1.00 0.00 C ATOM 656 O GLY A 45 -1.794 4.958 -7.116 1.00 0.00 O ATOM 0 H GLY A 45 0.821 2.249 -7.869 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.785 3.650 -9.192 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -2.045 2.615 -8.552 1.00 0.00 H new ATOM 660 N LYS A 46 -0.507 3.472 -6.023 1.00 0.00 N ATOM 661 CA LYS A 46 -0.516 4.220 -4.771 1.00 0.00 C ATOM 662 C LYS A 46 -0.101 5.670 -5.000 1.00 0.00 C ATOM 663 O LYS A 46 0.131 6.087 -6.135 1.00 0.00 O ATOM 664 CB LYS A 46 0.423 3.565 -3.755 1.00 0.00 C ATOM 665 CG LYS A 46 -0.243 2.485 -2.920 1.00 0.00 C ATOM 666 CD LYS A 46 0.712 1.912 -1.886 1.00 0.00 C ATOM 667 CE LYS A 46 0.790 2.795 -0.650 1.00 0.00 C ATOM 668 NZ LYS A 46 1.456 2.101 0.487 1.00 0.00 N ATOM 0 H LYS A 46 0.029 2.604 -5.992 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.533 4.209 -4.378 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.272 3.132 -4.284 1.00 0.00 H new ATOM 0 HB3 LYS A 46 0.819 4.333 -3.091 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.118 2.899 -2.419 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.597 1.686 -3.572 1.00 0.00 H new ATOM 0 HD2 LYS A 46 0.384 0.913 -1.600 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.705 1.809 -2.324 1.00 0.00 H new ATOM 0 HE2 LYS A 46 1.337 3.707 -0.889 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.215 3.095 -0.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.750 1.875 1.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 1.897 1.222 0.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 2.186 2.721 0.892 1.00 0.00 H new ATOM 682 N ARG A 47 -0.009 6.433 -3.916 1.00 0.00 N ATOM 683 CA ARG A 47 0.378 7.836 -4.000 1.00 0.00 C ATOM 684 C ARG A 47 1.126 8.269 -2.743 1.00 0.00 C ATOM 685 O ARG A 47 0.881 7.753 -1.652 1.00 0.00 O ATOM 686 CB ARG A 47 -0.857 8.717 -4.200 1.00 0.00 C ATOM 687 CG ARG A 47 -1.627 8.405 -5.473 1.00 0.00 C ATOM 688 CD ARG A 47 -3.028 8.995 -5.435 1.00 0.00 C ATOM 689 NE ARG A 47 -3.012 10.451 -5.539 1.00 0.00 N ATOM 690 CZ ARG A 47 -2.799 11.104 -6.676 1.00 0.00 C ATOM 691 NH1 ARG A 47 -2.585 10.433 -7.800 1.00 0.00 N ATOM 692 NH2 ARG A 47 -2.799 12.431 -6.691 1.00 0.00 N ATOM 0 H ARG A 47 -0.197 6.103 -2.969 1.00 0.00 H new ATOM 0 HA ARG A 47 1.042 7.953 -4.856 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.522 8.596 -3.344 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.548 9.762 -4.219 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -1.087 8.802 -6.333 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.689 7.325 -5.606 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.618 8.580 -6.252 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.519 8.703 -4.507 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.173 10.997 -4.692 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.584 9.413 -7.793 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.422 10.937 -8.672 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.963 12.951 -5.829 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.635 12.931 -7.565 1.00 0.00 H new ATOM 706 N PHE A 48 2.040 9.221 -2.903 1.00 0.00 N ATOM 707 CA PHE A 48 2.826 9.723 -1.782 1.00 0.00 C ATOM 708 C PHE A 48 2.966 11.240 -1.852 1.00 0.00 C ATOM 709 O PHE A 48 2.914 11.829 -2.932 1.00 0.00 O ATOM 710 CB PHE A 48 4.211 9.072 -1.770 1.00 0.00 C ATOM 711 CG PHE A 48 4.168 7.574 -1.669 1.00 0.00 C ATOM 712 CD1 PHE A 48 3.565 6.816 -2.660 1.00 0.00 C ATOM 713 CD2 PHE A 48 4.732 6.923 -0.583 1.00 0.00 C ATOM 714 CE1 PHE A 48 3.524 5.438 -2.569 1.00 0.00 C ATOM 715 CE2 PHE A 48 4.694 5.545 -0.487 1.00 0.00 C ATOM 716 CZ PHE A 48 4.090 4.801 -1.482 1.00 0.00 C ATOM 0 H PHE A 48 2.254 9.660 -3.798 1.00 0.00 H new ATOM 0 HA PHE A 48 2.303 9.466 -0.861 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.743 9.352 -2.679 1.00 0.00 H new ATOM 0 HB3 PHE A 48 4.783 9.469 -0.931 1.00 0.00 H new ATOM 0 HD1 PHE A 48 3.122 7.308 -3.513 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.207 7.499 0.197 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.050 4.859 -3.348 1.00 0.00 H new ATOM 0 HE2 PHE A 48 5.136 5.050 0.365 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.060 3.724 -1.410 1.00 0.00 H new ATOM 726 N GLU A 49 3.143 11.867 -0.693 1.00 0.00 N ATOM 727 CA GLU A 49 3.288 13.316 -0.623 1.00 0.00 C ATOM 728 C GLU A 49 4.508 13.779 -1.415 1.00 0.00 C ATOM 729 O GLU A 49 4.565 14.918 -1.880 1.00 0.00 O ATOM 730 CB GLU A 49 3.411 13.769 0.833 1.00 0.00 C ATOM 731 CG GLU A 49 4.329 12.893 1.668 1.00 0.00 C ATOM 732 CD GLU A 49 4.990 13.653 2.801 1.00 0.00 C ATOM 733 OE1 GLU A 49 4.261 14.250 3.621 1.00 0.00 O ATOM 734 OE2 GLU A 49 6.237 13.651 2.868 1.00 0.00 O ATOM 0 H GLU A 49 3.189 11.394 0.210 1.00 0.00 H new ATOM 0 HA GLU A 49 2.398 13.766 -1.062 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.781 14.794 0.856 1.00 0.00 H new ATOM 0 HB3 GLU A 49 2.420 13.778 1.287 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.756 12.061 2.079 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.098 12.464 1.026 1.00 0.00 H new ATOM 741 N LYS A 50 5.482 12.888 -1.564 1.00 0.00 N ATOM 742 CA LYS A 50 6.701 13.203 -2.300 1.00 0.00 C ATOM 743 C LYS A 50 7.233 11.970 -3.023 1.00 0.00 C ATOM 744 O LYS A 50 6.852 10.837 -2.731 1.00 0.00 O ATOM 745 CB LYS A 50 7.768 13.750 -1.349 1.00 0.00 C ATOM 746 CG LYS A 50 7.597 13.288 0.088 1.00 0.00 C ATOM 747 CD LYS A 50 8.742 13.764 0.966 1.00 0.00 C ATOM 748 CE LYS A 50 9.013 12.791 2.104 1.00 0.00 C ATOM 749 NZ LYS A 50 9.746 11.582 1.638 1.00 0.00 N ATOM 0 H LYS A 50 5.451 11.942 -1.185 1.00 0.00 H new ATOM 0 HA LYS A 50 6.461 13.963 -3.043 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.752 13.444 -1.705 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.743 14.839 -1.377 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.653 13.665 0.483 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.543 12.200 0.117 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.642 13.879 0.362 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.505 14.746 1.374 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.594 13.291 2.879 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.068 12.491 2.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.215 10.729 1.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.849 11.615 0.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.688 11.556 2.079 1.00 0.00 H new ATOM 763 N PRO A 51 8.137 12.194 -3.989 1.00 0.00 N ATOM 764 CA PRO A 51 8.743 11.113 -4.772 1.00 0.00 C ATOM 765 C PRO A 51 9.696 10.259 -3.943 1.00 0.00 C ATOM 766 O PRO A 51 9.683 9.032 -4.033 1.00 0.00 O ATOM 767 CB PRO A 51 9.508 11.856 -5.870 1.00 0.00 C ATOM 768 CG PRO A 51 9.800 13.196 -5.288 1.00 0.00 C ATOM 769 CD PRO A 51 8.638 13.519 -4.390 1.00 0.00 C ATOM 0 HA PRO A 51 7.995 10.416 -5.151 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.426 11.332 -6.137 1.00 0.00 H new ATOM 0 HB3 PRO A 51 8.913 11.940 -6.779 1.00 0.00 H new ATOM 0 HG2 PRO A 51 10.735 13.183 -4.727 1.00 0.00 H new ATOM 0 HG3 PRO A 51 9.909 13.946 -6.071 1.00 0.00 H new ATOM 0 HD2 PRO A 51 8.949 14.109 -3.528 1.00 0.00 H new ATOM 0 HD3 PRO A 51 7.875 14.096 -4.912 1.00 0.00 H new ATOM 777 N ASP A 52 10.520 10.917 -3.134 1.00 0.00 N ATOM 778 CA ASP A 52 11.479 10.218 -2.287 1.00 0.00 C ATOM 779 C ASP A 52 10.834 9.005 -1.623 1.00 0.00 C ATOM 780 O ASP A 52 11.470 7.964 -1.460 1.00 0.00 O ATOM 781 CB ASP A 52 12.034 11.164 -1.221 1.00 0.00 C ATOM 782 CG ASP A 52 13.177 10.547 -0.438 1.00 0.00 C ATOM 783 OD1 ASP A 52 13.820 9.614 -0.963 1.00 0.00 O ATOM 784 OD2 ASP A 52 13.429 10.999 0.698 1.00 0.00 O ATOM 0 H ASP A 52 10.543 11.933 -3.047 1.00 0.00 H new ATOM 0 HA ASP A 52 12.299 9.872 -2.917 1.00 0.00 H new ATOM 0 HB2 ASP A 52 12.378 12.082 -1.698 1.00 0.00 H new ATOM 0 HB3 ASP A 52 11.235 11.441 -0.534 1.00 0.00 H new ATOM 789 N SER A 53 9.569 9.148 -1.241 1.00 0.00 N ATOM 790 CA SER A 53 8.840 8.066 -0.590 1.00 0.00 C ATOM 791 C SER A 53 8.304 7.076 -1.620 1.00 0.00 C ATOM 792 O SER A 53 8.148 5.889 -1.334 1.00 0.00 O ATOM 793 CB SER A 53 7.686 8.629 0.242 1.00 0.00 C ATOM 794 OG SER A 53 8.170 9.363 1.353 1.00 0.00 O ATOM 0 H SER A 53 9.028 10.003 -1.371 1.00 0.00 H new ATOM 0 HA SER A 53 9.531 7.540 0.069 1.00 0.00 H new ATOM 0 HB2 SER A 53 7.065 9.273 -0.381 1.00 0.00 H new ATOM 0 HB3 SER A 53 7.052 7.813 0.589 1.00 0.00 H new ATOM 0 HG SER A 53 7.414 9.714 1.868 1.00 0.00 H new ATOM 800 N VAL A 54 8.023 7.574 -2.820 1.00 0.00 N ATOM 801 CA VAL A 54 7.505 6.734 -3.894 1.00 0.00 C ATOM 802 C VAL A 54 8.579 5.786 -4.416 1.00 0.00 C ATOM 803 O VAL A 54 8.290 4.647 -4.783 1.00 0.00 O ATOM 804 CB VAL A 54 6.973 7.584 -5.063 1.00 0.00 C ATOM 805 CG1 VAL A 54 7.236 6.889 -6.391 1.00 0.00 C ATOM 806 CG2 VAL A 54 5.489 7.866 -4.884 1.00 0.00 C ATOM 0 H VAL A 54 8.145 8.555 -3.073 1.00 0.00 H new ATOM 0 HA VAL A 54 6.684 6.152 -3.474 1.00 0.00 H new ATOM 0 HB VAL A 54 7.502 8.537 -5.068 1.00 0.00 H new ATOM 0 HG11 VAL A 54 6.853 7.504 -7.206 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.309 6.743 -6.519 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.735 5.921 -6.401 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.130 8.468 -5.719 1.00 0.00 H new ATOM 0 HG22 VAL A 54 4.941 6.924 -4.853 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.332 8.408 -3.952 1.00 0.00 H new ATOM 816 N ALA A 55 9.819 6.263 -4.446 1.00 0.00 N ATOM 817 CA ALA A 55 10.936 5.457 -4.921 1.00 0.00 C ATOM 818 C ALA A 55 11.283 4.357 -3.923 1.00 0.00 C ATOM 819 O ALA A 55 11.618 3.238 -4.310 1.00 0.00 O ATOM 820 CB ALA A 55 12.149 6.338 -5.181 1.00 0.00 C ATOM 0 H ALA A 55 10.075 7.204 -4.147 1.00 0.00 H new ATOM 0 HA ALA A 55 10.638 4.982 -5.856 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.976 5.723 -5.535 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.902 7.084 -5.936 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.439 6.839 -4.258 1.00 0.00 H new ATOM 826 N ALA A 56 11.200 4.684 -2.637 1.00 0.00 N ATOM 827 CA ALA A 56 11.504 3.723 -1.584 1.00 0.00 C ATOM 828 C ALA A 56 10.414 2.661 -1.479 1.00 0.00 C ATOM 829 O ALA A 56 10.699 1.486 -1.244 1.00 0.00 O ATOM 830 CB ALA A 56 11.678 4.437 -0.252 1.00 0.00 C ATOM 0 H ALA A 56 10.925 5.607 -2.300 1.00 0.00 H new ATOM 0 HA ALA A 56 12.438 3.223 -1.840 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.905 3.707 0.525 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.496 5.153 -0.327 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.758 4.963 0.002 1.00 0.00 H new ATOM 836 N HIS A 57 9.165 3.082 -1.653 1.00 0.00 N ATOM 837 CA HIS A 57 8.032 2.166 -1.577 1.00 0.00 C ATOM 838 C HIS A 57 8.174 1.041 -2.597 1.00 0.00 C ATOM 839 O HIS A 57 7.771 -0.094 -2.343 1.00 0.00 O ATOM 840 CB HIS A 57 6.723 2.921 -1.811 1.00 0.00 C ATOM 841 CG HIS A 57 5.627 2.062 -2.363 1.00 0.00 C ATOM 842 ND1 HIS A 57 4.959 1.119 -1.610 1.00 0.00 N ATOM 843 CD2 HIS A 57 5.082 2.008 -3.601 1.00 0.00 C ATOM 844 CE1 HIS A 57 4.052 0.521 -2.362 1.00 0.00 C ATOM 845 NE2 HIS A 57 4.106 1.043 -3.574 1.00 0.00 N ATOM 0 H HIS A 57 8.912 4.051 -1.847 1.00 0.00 H new ATOM 0 HA HIS A 57 8.016 1.728 -0.579 1.00 0.00 H new ATOM 0 HB2 HIS A 57 6.392 3.358 -0.869 1.00 0.00 H new ATOM 0 HB3 HIS A 57 6.907 3.747 -2.498 1.00 0.00 H new ATOM 0 HD2 HIS A 57 5.363 2.612 -4.451 1.00 0.00 H new ATOM 0 HE1 HIS A 57 3.381 -0.261 -2.040 1.00 0.00 H new ATOM 0 HE2 HIS A 57 3.518 0.773 -4.362 1.00 0.00 H new ATOM 853 N ARG A 58 8.749 1.364 -3.751 1.00 0.00 N ATOM 854 CA ARG A 58 8.942 0.380 -4.810 1.00 0.00 C ATOM 855 C ARG A 58 10.099 -0.557 -4.477 1.00 0.00 C ATOM 856 O ARG A 58 10.214 -1.644 -5.044 1.00 0.00 O ATOM 857 CB ARG A 58 9.206 1.081 -6.144 1.00 0.00 C ATOM 858 CG ARG A 58 8.125 2.074 -6.535 1.00 0.00 C ATOM 859 CD ARG A 58 8.673 3.169 -7.437 1.00 0.00 C ATOM 860 NE ARG A 58 7.645 4.137 -7.810 1.00 0.00 N ATOM 861 CZ ARG A 58 7.719 4.907 -8.890 1.00 0.00 C ATOM 862 NH1 ARG A 58 8.767 4.823 -9.698 1.00 0.00 N ATOM 863 NH2 ARG A 58 6.743 5.764 -9.163 1.00 0.00 N ATOM 0 H ARG A 58 9.089 2.299 -3.976 1.00 0.00 H new ATOM 0 HA ARG A 58 8.031 -0.212 -4.893 1.00 0.00 H new ATOM 0 HB2 ARG A 58 10.162 1.601 -6.088 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.297 0.329 -6.928 1.00 0.00 H new ATOM 0 HG2 ARG A 58 7.317 1.551 -7.046 1.00 0.00 H new ATOM 0 HG3 ARG A 58 7.698 2.521 -5.637 1.00 0.00 H new ATOM 0 HD2 ARG A 58 9.488 3.684 -6.928 1.00 0.00 H new ATOM 0 HD3 ARG A 58 9.092 2.721 -8.338 1.00 0.00 H new ATOM 0 HE ARG A 58 6.826 4.227 -7.209 1.00 0.00 H new ATOM 0 HH11 ARG A 58 9.519 4.166 -9.491 1.00 0.00 H new ATOM 0 HH12 ARG A 58 8.821 5.416 -10.527 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.936 5.832 -8.543 1.00 0.00 H new ATOM 0 HH22 ARG A 58 6.800 6.355 -9.992 1.00 0.00 H new ATOM 877 N SER A 59 10.955 -0.128 -3.555 1.00 0.00 N ATOM 878 CA SER A 59 12.106 -0.926 -3.150 1.00 0.00 C ATOM 879 C SER A 59 11.771 -1.785 -1.934 1.00 0.00 C ATOM 880 O SER A 59 12.527 -2.683 -1.565 1.00 0.00 O ATOM 881 CB SER A 59 13.297 -0.020 -2.835 1.00 0.00 C ATOM 882 OG SER A 59 14.445 -0.782 -2.505 1.00 0.00 O ATOM 0 H SER A 59 10.873 0.768 -3.074 1.00 0.00 H new ATOM 0 HA SER A 59 12.369 -1.585 -3.978 1.00 0.00 H new ATOM 0 HB2 SER A 59 13.513 0.614 -3.695 1.00 0.00 H new ATOM 0 HB3 SER A 59 13.045 0.642 -2.006 1.00 0.00 H new ATOM 0 HG SER A 59 14.169 -1.650 -2.142 1.00 0.00 H new ATOM 888 N LYS A 60 10.631 -1.500 -1.313 1.00 0.00 N ATOM 889 CA LYS A 60 10.192 -2.245 -0.139 1.00 0.00 C ATOM 890 C LYS A 60 8.870 -2.958 -0.409 1.00 0.00 C ATOM 891 O LYS A 60 8.543 -3.947 0.246 1.00 0.00 O ATOM 892 CB LYS A 60 10.041 -1.305 1.059 1.00 0.00 C ATOM 893 CG LYS A 60 11.362 -0.768 1.581 1.00 0.00 C ATOM 894 CD LYS A 60 11.153 0.216 2.720 1.00 0.00 C ATOM 895 CE LYS A 60 10.635 1.554 2.212 1.00 0.00 C ATOM 896 NZ LYS A 60 9.154 1.554 2.062 1.00 0.00 N ATOM 0 H LYS A 60 9.994 -0.758 -1.604 1.00 0.00 H new ATOM 0 HA LYS A 60 10.949 -2.995 0.088 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.405 -0.467 0.775 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.530 -1.834 1.863 1.00 0.00 H new ATOM 0 HG2 LYS A 60 11.982 -1.596 1.924 1.00 0.00 H new ATOM 0 HG3 LYS A 60 11.903 -0.279 0.771 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.446 -0.201 3.437 1.00 0.00 H new ATOM 0 HD3 LYS A 60 12.094 0.366 3.250 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.930 2.344 2.903 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.097 1.782 1.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 8.907 1.422 1.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 8.748 0.779 2.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 8.771 2.461 2.397 1.00 0.00 H new ATOM 910 N SER A 61 8.117 -2.450 -1.379 1.00 0.00 N ATOM 911 CA SER A 61 6.830 -3.037 -1.734 1.00 0.00 C ATOM 912 C SER A 61 6.882 -3.659 -3.126 1.00 0.00 C ATOM 913 O SER A 61 6.179 -4.629 -3.412 1.00 0.00 O ATOM 914 CB SER A 61 5.729 -1.976 -1.679 1.00 0.00 C ATOM 915 OG SER A 61 4.476 -2.558 -1.363 1.00 0.00 O ATOM 0 H SER A 61 8.376 -1.634 -1.933 1.00 0.00 H new ATOM 0 HA SER A 61 6.605 -3.822 -1.012 1.00 0.00 H new ATOM 0 HB2 SER A 61 5.982 -1.223 -0.933 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.664 -1.464 -2.639 1.00 0.00 H new ATOM 0 HG SER A 61 3.927 -1.908 -0.877 1.00 0.00 H new ATOM 921 N HIS A 62 7.721 -3.095 -3.988 1.00 0.00 N ATOM 922 CA HIS A 62 7.867 -3.594 -5.351 1.00 0.00 C ATOM 923 C HIS A 62 9.291 -4.081 -5.602 1.00 0.00 C ATOM 924 O HIS A 62 9.796 -4.047 -6.724 1.00 0.00 O ATOM 925 CB HIS A 62 7.504 -2.503 -6.358 1.00 0.00 C ATOM 926 CG HIS A 62 6.053 -2.134 -6.345 1.00 0.00 C ATOM 927 ND1 HIS A 62 5.064 -2.951 -6.853 1.00 0.00 N ATOM 928 CD2 HIS A 62 5.424 -1.030 -5.880 1.00 0.00 C ATOM 929 CE1 HIS A 62 3.891 -2.364 -6.702 1.00 0.00 C ATOM 930 NE2 HIS A 62 4.081 -1.197 -6.114 1.00 0.00 N ATOM 0 H HIS A 62 8.310 -2.292 -3.767 1.00 0.00 H new ATOM 0 HA HIS A 62 7.186 -4.436 -5.478 1.00 0.00 H new ATOM 0 HB2 HIS A 62 8.098 -1.614 -6.148 1.00 0.00 H new ATOM 0 HB3 HIS A 62 7.776 -2.839 -7.359 1.00 0.00 H new ATOM 0 HD2 HIS A 62 5.891 -0.176 -5.412 1.00 0.00 H new ATOM 0 HE1 HIS A 62 2.938 -2.770 -7.008 1.00 0.00 H new ATOM 0 HE2 HIS A 62 3.349 -0.528 -5.873 1.00 0.00 H new ATOM 938 N PRO A 63 9.956 -4.544 -4.533 1.00 0.00 N ATOM 939 CA PRO A 63 11.331 -5.046 -4.612 1.00 0.00 C ATOM 940 C PRO A 63 11.423 -6.369 -5.364 1.00 0.00 C ATOM 941 O PRO A 63 12.516 -6.856 -5.652 1.00 0.00 O ATOM 942 CB PRO A 63 11.724 -5.237 -3.144 1.00 0.00 C ATOM 943 CG PRO A 63 10.433 -5.444 -2.431 1.00 0.00 C ATOM 944 CD PRO A 63 9.416 -4.614 -3.164 1.00 0.00 C ATOM 0 HA PRO A 63 11.983 -4.363 -5.157 1.00 0.00 H new ATOM 0 HB2 PRO A 63 12.387 -6.093 -3.020 1.00 0.00 H new ATOM 0 HB3 PRO A 63 12.254 -4.365 -2.759 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.151 -6.497 -2.432 1.00 0.00 H new ATOM 0 HG3 PRO A 63 10.510 -5.136 -1.388 1.00 0.00 H new ATOM 0 HD2 PRO A 63 8.430 -5.077 -3.144 1.00 0.00 H new ATOM 0 HD3 PRO A 63 9.312 -3.623 -2.722 1.00 0.00 H new ATOM 952 N ALA A 64 10.268 -6.946 -5.680 1.00 0.00 N ATOM 953 CA ALA A 64 10.218 -8.212 -6.402 1.00 0.00 C ATOM 954 C ALA A 64 10.076 -7.983 -7.903 1.00 0.00 C ATOM 955 O ALA A 64 10.275 -8.898 -8.703 1.00 0.00 O ATOM 956 CB ALA A 64 9.072 -9.069 -5.886 1.00 0.00 C ATOM 0 H ALA A 64 9.354 -6.557 -5.447 1.00 0.00 H new ATOM 0 HA ALA A 64 11.157 -8.738 -6.229 1.00 0.00 H new ATOM 0 HB1 ALA A 64 9.047 -10.011 -6.434 1.00 0.00 H new ATOM 0 HB2 ALA A 64 9.218 -9.270 -4.825 1.00 0.00 H new ATOM 0 HB3 ALA A 64 8.129 -8.541 -6.029 1.00 0.00 H new