USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 476 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 31 CYS SG : rot 80:sc= -0.0285 USER MOD Set 1.2: A 34 CYS SG : rot -51:sc= -0.241 USER MOD Set 1.3: A 54 HIS : no HD1:sc= 0.403 K(o=-3.9,f=-7.7) USER MOD Set 1.4: A 58 MET CE :methyl 162:sc= -0.0186 (180deg=-0.614) USER MOD Set 1.5: A 59 HIS :FLIP no HD1:sc= -4.05 F(o=-5.1!,f=-3.9) USER MOD Set 2.1: A 15 HIS : no HE2:sc= -5.97! C(o=-6!,f=-11!) USER MOD Set 2.2: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 28 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 39 SER OG : rot -132:sc= 0.77 USER MOD Set 4.1: A 13 TYR OH : rot -146:sc= 0.371 USER MOD Set 4.2: A 68 HIS :FLIP no HD1:sc= -4.74! C(o=-5.7!,f=-4.4!) USER MOD Single : A 8 SER OG : rot -29:sc= 0.00807 USER MOD Single : A 23 HIS : no HD1:sc= -0.363 X(o=-0.36,f=-0.36) USER MOD Single : A 24 HIS : no HD1:sc= -0.519 X(o=-0.52,f=-0.033) USER MOD Single : A 26 ASN : amide:sc= -2.09! C(o=-2.1!,f=-3.5!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0.055) USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 45 ASN : amide:sc= -0.625 X(o=-0.63,f=-0.3) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 90:sc= 0.959 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= -0.0208 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 SER OG : rot 28:sc= 0.83 USER MOD ----------------------------------------------------------------- ATOM 66 N SER A 8 8.617 -4.175 8.867 1.00 0.00 N ATOM 67 CA SER A 8 7.159 -4.146 8.874 1.00 0.00 C ATOM 68 C SER A 8 6.642 -2.993 9.729 1.00 0.00 C ATOM 69 O SER A 8 5.597 -3.101 10.370 1.00 0.00 O ATOM 70 CB SER A 8 6.604 -5.472 9.399 1.00 0.00 C ATOM 71 OG SER A 8 6.933 -5.658 10.765 1.00 0.00 O ATOM 0 HA SER A 8 6.819 -3.997 7.849 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.521 -5.490 9.277 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.005 -6.296 8.810 1.00 0.00 H new ATOM 0 HG SER A 8 7.774 -5.196 10.965 1.00 0.00 H new ATOM 77 N GLU A 9 7.383 -1.889 9.732 1.00 0.00 N ATOM 78 CA GLU A 9 7.000 -0.715 10.508 1.00 0.00 C ATOM 79 C GLU A 9 6.136 0.229 9.677 1.00 0.00 C ATOM 80 O GLU A 9 5.487 1.127 10.213 1.00 0.00 O ATOM 81 CB GLU A 9 8.245 0.022 11.007 1.00 0.00 C ATOM 82 CG GLU A 9 9.040 0.693 9.900 1.00 0.00 C ATOM 83 CD GLU A 9 9.871 1.857 10.402 1.00 0.00 C ATOM 84 OE1 GLU A 9 9.929 2.058 11.633 1.00 0.00 O ATOM 85 OE2 GLU A 9 10.465 2.567 9.563 1.00 0.00 O ATOM 0 H GLU A 9 8.251 -1.783 9.206 1.00 0.00 H new ATOM 0 HA GLU A 9 6.418 -1.052 11.365 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.943 0.776 11.734 1.00 0.00 H new ATOM 0 HB3 GLU A 9 8.890 -0.685 11.529 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.696 -0.041 9.432 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.355 1.046 9.129 1.00 0.00 H new ATOM 92 N ALA A 10 6.133 0.018 8.365 1.00 0.00 N ATOM 93 CA ALA A 10 5.349 0.848 7.459 1.00 0.00 C ATOM 94 C ALA A 10 3.863 0.769 7.791 1.00 0.00 C ATOM 95 O ALA A 10 3.068 1.582 7.319 1.00 0.00 O ATOM 96 CB ALA A 10 5.592 0.431 6.017 1.00 0.00 C ATOM 0 H ALA A 10 6.665 -0.721 7.906 1.00 0.00 H new ATOM 0 HA ALA A 10 5.669 1.882 7.585 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.000 1.060 5.352 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.649 0.545 5.778 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.301 -0.611 5.886 1.00 0.00 H new ATOM 102 N TRP A 11 3.494 -0.214 8.605 1.00 0.00 N ATOM 103 CA TRP A 11 2.102 -0.399 8.999 1.00 0.00 C ATOM 104 C TRP A 11 1.583 0.822 9.751 1.00 0.00 C ATOM 105 O TRP A 11 0.381 1.086 9.768 1.00 0.00 O ATOM 106 CB TRP A 11 1.959 -1.649 9.869 1.00 0.00 C ATOM 107 CG TRP A 11 1.859 -2.916 9.075 1.00 0.00 C ATOM 108 CD1 TRP A 11 2.768 -3.935 9.041 1.00 0.00 C ATOM 109 CD2 TRP A 11 0.792 -3.298 8.201 1.00 0.00 C ATOM 110 NE1 TRP A 11 2.330 -4.927 8.198 1.00 0.00 N ATOM 111 CE2 TRP A 11 1.120 -4.561 7.670 1.00 0.00 C ATOM 112 CE3 TRP A 11 -0.409 -2.697 7.815 1.00 0.00 C ATOM 113 CZ2 TRP A 11 0.291 -5.231 6.775 1.00 0.00 C ATOM 114 CZ3 TRP A 11 -1.231 -3.363 6.926 1.00 0.00 C ATOM 115 CH2 TRP A 11 -0.879 -4.619 6.415 1.00 0.00 C ATOM 0 H TRP A 11 4.139 -0.895 9.005 1.00 0.00 H new ATOM 0 HA TRP A 11 1.507 -0.525 8.094 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.815 -1.716 10.540 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.071 -1.549 10.494 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.695 -3.957 9.595 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.826 -5.796 7.998 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.690 -1.730 8.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.561 -6.199 6.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.161 -2.907 6.620 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.544 -5.114 5.723 1.00 0.00 H new ATOM 126 N GLU A 12 2.496 1.562 10.372 1.00 0.00 N ATOM 127 CA GLU A 12 2.128 2.755 11.126 1.00 0.00 C ATOM 128 C GLU A 12 1.432 3.773 10.228 1.00 0.00 C ATOM 129 O GLU A 12 0.837 4.738 10.709 1.00 0.00 O ATOM 130 CB GLU A 12 3.368 3.384 11.764 1.00 0.00 C ATOM 131 CG GLU A 12 4.000 2.523 12.844 1.00 0.00 C ATOM 132 CD GLU A 12 3.182 2.493 14.121 1.00 0.00 C ATOM 133 OE1 GLU A 12 2.241 1.677 14.204 1.00 0.00 O ATOM 134 OE2 GLU A 12 3.485 3.286 15.037 1.00 0.00 O ATOM 0 H GLU A 12 3.495 1.357 10.368 1.00 0.00 H new ATOM 0 HA GLU A 12 1.435 2.457 11.913 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.107 3.578 10.987 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.096 4.348 12.193 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.119 1.506 12.469 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.999 2.900 13.066 1.00 0.00 H new ATOM 141 N TYR A 13 1.511 3.552 8.920 1.00 0.00 N ATOM 142 CA TYR A 13 0.892 4.451 7.954 1.00 0.00 C ATOM 143 C TYR A 13 -0.251 3.757 7.219 1.00 0.00 C ATOM 144 O TYR A 13 -0.684 4.205 6.157 1.00 0.00 O ATOM 145 CB TYR A 13 1.932 4.947 6.948 1.00 0.00 C ATOM 146 CG TYR A 13 3.212 5.432 7.591 1.00 0.00 C ATOM 147 CD1 TYR A 13 3.318 6.728 8.080 1.00 0.00 C ATOM 148 CD2 TYR A 13 4.315 4.596 7.707 1.00 0.00 C ATOM 149 CE1 TYR A 13 4.486 7.177 8.667 1.00 0.00 C ATOM 150 CE2 TYR A 13 5.486 5.035 8.294 1.00 0.00 C ATOM 151 CZ TYR A 13 5.566 6.326 8.772 1.00 0.00 C ATOM 152 OH TYR A 13 6.732 6.768 9.356 1.00 0.00 O ATOM 0 H TYR A 13 1.998 2.758 8.505 1.00 0.00 H new ATOM 0 HA TYR A 13 0.486 5.304 8.498 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.167 4.141 6.253 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.500 5.758 6.361 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.473 7.396 8.000 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.256 3.585 7.332 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.552 8.188 9.041 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.334 4.371 8.378 1.00 0.00 H new ATOM 0 HH TYR A 13 7.499 6.347 8.915 1.00 0.00 H new ATOM 162 N PHE A 14 -0.737 2.662 7.794 1.00 0.00 N ATOM 163 CA PHE A 14 -1.830 1.905 7.195 1.00 0.00 C ATOM 164 C PHE A 14 -2.671 1.221 8.270 1.00 0.00 C ATOM 165 O PHE A 14 -2.175 0.898 9.350 1.00 0.00 O ATOM 166 CB PHE A 14 -1.282 0.861 6.220 1.00 0.00 C ATOM 167 CG PHE A 14 -0.560 1.459 5.046 1.00 0.00 C ATOM 168 CD1 PHE A 14 0.740 1.919 5.177 1.00 0.00 C ATOM 169 CD2 PHE A 14 -1.182 1.560 3.812 1.00 0.00 C ATOM 170 CE1 PHE A 14 1.407 2.469 4.098 1.00 0.00 C ATOM 171 CE2 PHE A 14 -0.520 2.109 2.730 1.00 0.00 C ATOM 172 CZ PHE A 14 0.776 2.565 2.874 1.00 0.00 C ATOM 0 H PHE A 14 -0.391 2.279 8.674 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.466 2.603 6.650 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.603 0.197 6.755 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.106 0.248 5.856 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.238 1.847 6.133 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.195 1.206 3.694 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.421 2.823 4.213 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.015 2.181 1.773 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.295 2.996 2.030 1.00 0.00 H new ATOM 182 N HIS A 15 -3.947 1.005 7.966 1.00 0.00 N ATOM 183 CA HIS A 15 -4.857 0.360 8.905 1.00 0.00 C ATOM 184 C HIS A 15 -5.799 -0.596 8.179 1.00 0.00 C ATOM 185 O HIS A 15 -6.438 -0.225 7.193 1.00 0.00 O ATOM 186 CB HIS A 15 -5.666 1.410 9.667 1.00 0.00 C ATOM 187 CG HIS A 15 -6.962 1.764 9.006 1.00 0.00 C ATOM 188 ND1 HIS A 15 -7.987 0.859 8.826 1.00 0.00 N ATOM 189 CD2 HIS A 15 -7.399 2.933 8.483 1.00 0.00 C ATOM 190 CE1 HIS A 15 -8.997 1.455 8.218 1.00 0.00 C ATOM 191 NE2 HIS A 15 -8.666 2.715 7.999 1.00 0.00 N ATOM 0 H HIS A 15 -4.374 1.267 7.077 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.261 -0.214 9.614 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.869 1.041 10.672 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.064 2.312 9.775 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -7.968 -0.118 9.117 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.853 3.864 8.452 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -9.934 0.991 7.946 1.00 0.00 H new ATOM 199 N LEU A 16 -5.880 -1.827 8.672 1.00 0.00 N ATOM 200 CA LEU A 16 -6.744 -2.837 8.069 1.00 0.00 C ATOM 201 C LEU A 16 -8.214 -2.501 8.297 1.00 0.00 C ATOM 202 O LEU A 16 -8.594 -2.020 9.364 1.00 0.00 O ATOM 203 CB LEU A 16 -6.428 -4.217 8.649 1.00 0.00 C ATOM 204 CG LEU A 16 -5.004 -4.728 8.427 1.00 0.00 C ATOM 205 CD1 LEU A 16 -4.731 -5.942 9.302 1.00 0.00 C ATOM 206 CD2 LEU A 16 -4.780 -5.064 6.960 1.00 0.00 C ATOM 0 H LEU A 16 -5.359 -2.150 9.487 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.555 -2.849 6.995 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.620 -4.191 9.722 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.123 -4.938 8.218 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.307 -3.939 8.708 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.713 -6.292 9.131 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.849 -5.669 10.351 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.435 -6.736 9.052 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.761 -5.426 6.821 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.485 -5.836 6.652 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.933 -4.171 6.355 1.00 0.00 H new ATOM 218 N ALA A 17 -9.038 -2.761 7.286 1.00 0.00 N ATOM 219 CA ALA A 17 -10.467 -2.491 7.377 1.00 0.00 C ATOM 220 C ALA A 17 -11.234 -3.733 7.821 1.00 0.00 C ATOM 221 O ALA A 17 -10.923 -4.857 7.428 1.00 0.00 O ATOM 222 CB ALA A 17 -10.996 -1.992 6.041 1.00 0.00 C ATOM 0 H ALA A 17 -8.740 -3.158 6.395 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.617 -1.715 8.128 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -12.065 -1.794 6.124 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.478 -1.074 5.764 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -10.825 -2.750 5.276 1.00 0.00 H new ATOM 228 N PRO A 18 -12.259 -3.527 8.661 1.00 0.00 N ATOM 229 CA PRO A 18 -13.091 -4.619 9.177 1.00 0.00 C ATOM 230 C PRO A 18 -13.972 -5.237 8.097 1.00 0.00 C ATOM 231 O PRO A 18 -14.315 -4.582 7.113 1.00 0.00 O ATOM 232 CB PRO A 18 -13.951 -3.936 10.243 1.00 0.00 C ATOM 233 CG PRO A 18 -14.008 -2.507 9.825 1.00 0.00 C ATOM 234 CD PRO A 18 -12.686 -2.214 9.172 1.00 0.00 C ATOM 0 HA PRO A 18 -12.490 -5.444 9.559 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -14.948 -4.375 10.289 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.510 -4.041 11.234 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -14.832 -2.336 9.132 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -14.172 -1.856 10.683 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -12.788 -1.484 8.369 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.968 -1.807 9.884 1.00 0.00 H new ATOM 242 N ALA A 19 -14.334 -6.501 8.286 1.00 0.00 N ATOM 243 CA ALA A 19 -15.177 -7.206 7.329 1.00 0.00 C ATOM 244 C ALA A 19 -16.524 -6.509 7.166 1.00 0.00 C ATOM 245 O ALA A 19 -17.535 -6.960 7.704 1.00 0.00 O ATOM 246 CB ALA A 19 -15.377 -8.650 7.765 1.00 0.00 C ATOM 0 H ALA A 19 -14.056 -7.058 9.094 1.00 0.00 H new ATOM 0 HA ALA A 19 -14.673 -7.196 6.362 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -16.009 -9.165 7.041 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -14.410 -9.150 7.823 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -15.856 -8.671 8.744 1.00 0.00 H new ATOM 252 N ARG A 20 -16.529 -5.409 6.422 1.00 0.00 N ATOM 253 CA ARG A 20 -17.752 -4.649 6.190 1.00 0.00 C ATOM 254 C ARG A 20 -18.188 -4.753 4.732 1.00 0.00 C ATOM 255 O ARG A 20 -19.379 -4.700 4.425 1.00 0.00 O ATOM 256 CB ARG A 20 -17.545 -3.181 6.568 1.00 0.00 C ATOM 257 CG ARG A 20 -16.496 -2.476 5.723 1.00 0.00 C ATOM 258 CD ARG A 20 -17.113 -1.838 4.488 1.00 0.00 C ATOM 259 NE ARG A 20 -17.835 -0.610 4.810 1.00 0.00 N ATOM 260 CZ ARG A 20 -18.146 0.317 3.911 1.00 0.00 C ATOM 261 NH1 ARG A 20 -17.800 0.155 2.641 1.00 0.00 N ATOM 262 NH2 ARG A 20 -18.804 1.408 4.281 1.00 0.00 N ATOM 0 H ARG A 20 -15.700 -5.023 5.969 1.00 0.00 H new ATOM 0 HA ARG A 20 -18.537 -5.071 6.817 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -18.493 -2.652 6.470 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -17.254 -3.122 7.617 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -16.000 -1.711 6.320 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -15.730 -3.190 5.421 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -16.329 -1.618 3.763 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -17.794 -2.546 4.016 1.00 0.00 H new ATOM 0 HE ARG A 20 -18.116 -0.456 5.778 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -17.294 -0.683 2.353 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -18.040 0.868 1.952 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -19.072 1.536 5.257 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -19.042 2.119 3.590 1.00 0.00 H new ATOM 276 N ALA A 21 -17.216 -4.900 3.838 1.00 0.00 N ATOM 277 CA ALA A 21 -17.500 -5.013 2.412 1.00 0.00 C ATOM 278 C ALA A 21 -18.057 -6.391 2.071 1.00 0.00 C ATOM 279 O ALA A 21 -19.092 -6.508 1.416 1.00 0.00 O ATOM 280 CB ALA A 21 -16.244 -4.733 1.600 1.00 0.00 C ATOM 0 H ALA A 21 -16.225 -4.944 4.076 1.00 0.00 H new ATOM 0 HA ALA A 21 -18.257 -4.271 2.157 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -16.471 -4.821 0.537 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -15.890 -3.724 1.813 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.470 -5.453 1.867 1.00 0.00 H new ATOM 286 N GLY A 22 -17.362 -7.433 2.518 1.00 0.00 N ATOM 287 CA GLY A 22 -17.803 -8.789 2.249 1.00 0.00 C ATOM 288 C GLY A 22 -16.783 -9.826 2.677 1.00 0.00 C ATOM 289 O GLY A 22 -16.719 -10.197 3.850 1.00 0.00 O ATOM 0 H GLY A 22 -16.502 -7.362 3.061 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -18.743 -8.972 2.769 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -18.002 -8.898 1.183 1.00 0.00 H new ATOM 293 N HIS A 23 -15.985 -10.297 1.725 1.00 0.00 N ATOM 294 CA HIS A 23 -14.963 -11.298 2.010 1.00 0.00 C ATOM 295 C HIS A 23 -14.266 -11.002 3.334 1.00 0.00 C ATOM 296 O HIS A 23 -14.154 -9.846 3.744 1.00 0.00 O ATOM 297 CB HIS A 23 -13.936 -11.346 0.878 1.00 0.00 C ATOM 298 CG HIS A 23 -14.548 -11.340 -0.488 1.00 0.00 C ATOM 299 ND1 HIS A 23 -15.372 -12.346 -0.948 1.00 0.00 N ATOM 300 CD2 HIS A 23 -14.455 -10.442 -1.497 1.00 0.00 C ATOM 301 CE1 HIS A 23 -15.757 -12.068 -2.180 1.00 0.00 C ATOM 302 NE2 HIS A 23 -15.215 -10.918 -2.537 1.00 0.00 N ATOM 0 H HIS A 23 -16.026 -10.002 0.749 1.00 0.00 H new ATOM 0 HA HIS A 23 -15.452 -12.269 2.087 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -13.266 -10.491 0.970 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -13.326 -12.243 0.990 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -13.889 -9.523 -1.486 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -16.405 -12.678 -2.792 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -15.340 -10.458 -3.439 1.00 0.00 H new ATOM 310 N HIS A 24 -13.800 -12.054 4.000 1.00 0.00 N ATOM 311 CA HIS A 24 -13.114 -11.907 5.279 1.00 0.00 C ATOM 312 C HIS A 24 -12.200 -10.685 5.267 1.00 0.00 C ATOM 313 O HIS A 24 -11.747 -10.228 4.217 1.00 0.00 O ATOM 314 CB HIS A 24 -12.301 -13.163 5.593 1.00 0.00 C ATOM 315 CG HIS A 24 -10.896 -13.112 5.077 1.00 0.00 C ATOM 316 ND1 HIS A 24 -9.795 -13.372 5.865 1.00 0.00 N ATOM 317 CD2 HIS A 24 -10.416 -12.832 3.843 1.00 0.00 C ATOM 318 CE1 HIS A 24 -8.698 -13.251 5.138 1.00 0.00 C ATOM 319 NE2 HIS A 24 -9.048 -12.925 3.907 1.00 0.00 N ATOM 0 H HIS A 24 -13.885 -13.017 3.675 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.868 -11.768 6.054 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.278 -13.310 6.673 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.805 -14.029 5.164 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.001 -12.582 2.970 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.687 -13.394 5.491 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.406 -12.768 3.130 1.00 0.00 H new ATOM 327 N PRO A 25 -11.923 -10.141 6.462 1.00 0.00 N ATOM 328 CA PRO A 25 -11.061 -8.965 6.615 1.00 0.00 C ATOM 329 C PRO A 25 -9.600 -9.273 6.306 1.00 0.00 C ATOM 330 O PRO A 25 -9.270 -10.364 5.844 1.00 0.00 O ATOM 331 CB PRO A 25 -11.229 -8.593 8.091 1.00 0.00 C ATOM 332 CG PRO A 25 -11.616 -9.866 8.761 1.00 0.00 C ATOM 333 CD PRO A 25 -12.428 -10.633 7.754 1.00 0.00 C ATOM 0 HA PRO A 25 -11.334 -8.166 5.926 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.304 -8.193 8.506 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.995 -7.828 8.222 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.735 -10.431 9.064 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.196 -9.672 9.663 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.285 -11.709 7.858 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -13.495 -10.441 7.868 1.00 0.00 H new ATOM 341 N ASN A 26 -8.728 -8.303 6.565 1.00 0.00 N ATOM 342 CA ASN A 26 -7.302 -8.471 6.314 1.00 0.00 C ATOM 343 C ASN A 26 -7.034 -8.701 4.829 1.00 0.00 C ATOM 344 O ASN A 26 -6.242 -9.567 4.459 1.00 0.00 O ATOM 345 CB ASN A 26 -6.753 -9.643 7.130 1.00 0.00 C ATOM 346 CG ASN A 26 -6.446 -9.255 8.564 1.00 0.00 C ATOM 347 OD1 ASN A 26 -5.346 -8.797 8.872 1.00 0.00 O ATOM 348 ND2 ASN A 26 -7.419 -9.439 9.448 1.00 0.00 N ATOM 0 H ASN A 26 -8.985 -7.393 6.948 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.795 -7.556 6.619 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.477 -10.457 7.124 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.846 -10.019 6.656 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.270 -9.198 10.428 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.315 -9.822 9.147 1.00 0.00 H new ATOM 355 N GLN A 27 -7.699 -7.919 3.985 1.00 0.00 N ATOM 356 CA GLN A 27 -7.533 -8.039 2.542 1.00 0.00 C ATOM 357 C GLN A 27 -6.887 -6.784 1.963 1.00 0.00 C ATOM 358 O GLN A 27 -6.027 -6.865 1.085 1.00 0.00 O ATOM 359 CB GLN A 27 -8.885 -8.287 1.870 1.00 0.00 C ATOM 360 CG GLN A 27 -9.930 -7.232 2.198 1.00 0.00 C ATOM 361 CD GLN A 27 -11.274 -7.525 1.562 1.00 0.00 C ATOM 362 OE1 GLN A 27 -12.195 -8.006 2.223 1.00 0.00 O ATOM 363 NE2 GLN A 27 -11.394 -7.236 0.271 1.00 0.00 N ATOM 0 H GLN A 27 -8.357 -7.196 4.276 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.877 -8.887 2.346 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.743 -8.323 0.790 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.259 -9.264 2.175 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.050 -7.169 3.280 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.576 -6.258 1.859 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.605 -6.838 -0.238 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.276 -7.412 -0.211 1.00 0.00 H new ATOM 372 N TYR A 28 -7.306 -5.626 2.459 1.00 0.00 N ATOM 373 CA TYR A 28 -6.771 -4.354 1.989 1.00 0.00 C ATOM 374 C TYR A 28 -6.299 -3.496 3.159 1.00 0.00 C ATOM 375 O TYR A 28 -6.805 -3.616 4.275 1.00 0.00 O ATOM 376 CB TYR A 28 -7.827 -3.598 1.182 1.00 0.00 C ATOM 377 CG TYR A 28 -7.872 -3.994 -0.277 1.00 0.00 C ATOM 378 CD1 TYR A 28 -8.334 -5.245 -0.664 1.00 0.00 C ATOM 379 CD2 TYR A 28 -7.451 -3.115 -1.268 1.00 0.00 C ATOM 380 CE1 TYR A 28 -8.375 -5.611 -1.996 1.00 0.00 C ATOM 381 CE2 TYR A 28 -7.491 -3.472 -2.602 1.00 0.00 C ATOM 382 CZ TYR A 28 -7.953 -4.721 -2.961 1.00 0.00 C ATOM 383 OH TYR A 28 -7.994 -5.081 -4.289 1.00 0.00 O ATOM 0 H TYR A 28 -8.015 -5.542 3.187 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.916 -4.565 1.347 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.806 -3.772 1.628 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.630 -2.528 1.254 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.667 -5.944 0.089 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -7.087 -2.137 -0.991 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -8.736 -6.589 -2.280 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.162 -2.777 -3.360 1.00 0.00 H new ATOM 0 HH TYR A 28 -7.663 -4.341 -4.839 1.00 0.00 H new ATOM 393 N ALA A 29 -5.327 -2.629 2.895 1.00 0.00 N ATOM 394 CA ALA A 29 -4.788 -1.748 3.924 1.00 0.00 C ATOM 395 C ALA A 29 -5.115 -0.289 3.624 1.00 0.00 C ATOM 396 O ALA A 29 -4.900 0.190 2.510 1.00 0.00 O ATOM 397 CB ALA A 29 -3.284 -1.939 4.047 1.00 0.00 C ATOM 0 H ALA A 29 -4.897 -2.518 1.977 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.255 -2.010 4.873 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.895 -1.275 4.819 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.069 -2.973 4.316 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.809 -1.706 3.094 1.00 0.00 H new ATOM 403 N THR A 30 -5.637 0.414 4.624 1.00 0.00 N ATOM 404 CA THR A 30 -5.995 1.818 4.467 1.00 0.00 C ATOM 405 C THR A 30 -4.859 2.729 4.916 1.00 0.00 C ATOM 406 O THR A 30 -4.569 2.835 6.108 1.00 0.00 O ATOM 407 CB THR A 30 -7.265 2.166 5.267 1.00 0.00 C ATOM 408 OG1 THR A 30 -8.311 1.240 4.953 1.00 0.00 O ATOM 409 CG2 THR A 30 -7.726 3.583 4.959 1.00 0.00 C ATOM 0 H THR A 30 -5.821 0.033 5.552 1.00 0.00 H new ATOM 0 HA THR A 30 -6.187 1.979 3.406 1.00 0.00 H new ATOM 0 HB THR A 30 -7.029 2.100 6.329 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.114 1.467 5.467 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.624 3.807 5.535 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.939 4.288 5.226 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.946 3.671 3.895 1.00 0.00 H new ATOM 417 N CYS A 31 -4.218 3.386 3.955 1.00 0.00 N ATOM 418 CA CYS A 31 -3.113 4.289 4.251 1.00 0.00 C ATOM 419 C CYS A 31 -3.570 5.430 5.156 1.00 0.00 C ATOM 420 O CYS A 31 -4.423 6.233 4.776 1.00 0.00 O ATOM 421 CB CYS A 31 -2.527 4.854 2.956 1.00 0.00 C ATOM 422 SG CYS A 31 -0.844 5.529 3.133 1.00 0.00 S ATOM 0 H CYS A 31 -4.445 3.309 2.964 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.343 3.721 4.773 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.514 4.067 2.202 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.185 5.640 2.585 1.00 0.00 H new ATOM 0 HG CYS A 31 0.017 4.555 3.128 1.00 0.00 H new ATOM 427 N ARG A 32 -2.998 5.495 6.353 1.00 0.00 N ATOM 428 CA ARG A 32 -3.347 6.536 7.312 1.00 0.00 C ATOM 429 C ARG A 32 -2.662 7.853 6.958 1.00 0.00 C ATOM 430 O ARG A 32 -2.806 8.850 7.666 1.00 0.00 O ATOM 431 CB ARG A 32 -2.953 6.109 8.727 1.00 0.00 C ATOM 432 CG ARG A 32 -3.507 4.752 9.130 1.00 0.00 C ATOM 433 CD ARG A 32 -3.357 4.510 10.623 1.00 0.00 C ATOM 434 NE ARG A 32 -4.381 5.206 11.397 1.00 0.00 N ATOM 435 CZ ARG A 32 -4.245 5.522 12.680 1.00 0.00 C ATOM 436 NH1 ARG A 32 -3.133 5.205 13.330 1.00 0.00 N ATOM 437 NH2 ARG A 32 -5.222 6.156 13.316 1.00 0.00 N ATOM 0 H ARG A 32 -2.290 4.839 6.682 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.426 6.685 7.272 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.866 6.085 8.801 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.304 6.860 9.435 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.560 4.691 8.855 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.988 3.968 8.579 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.415 3.440 10.824 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.370 4.842 10.946 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.249 5.464 10.927 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.380 4.717 12.845 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.031 5.449 14.315 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.079 6.401 12.820 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.116 6.398 14.301 1.00 0.00 H new ATOM 451 N LEU A 33 -1.916 7.849 5.859 1.00 0.00 N ATOM 452 CA LEU A 33 -1.207 9.043 5.410 1.00 0.00 C ATOM 453 C LEU A 33 -2.050 9.834 4.415 1.00 0.00 C ATOM 454 O LEU A 33 -2.262 11.035 4.581 1.00 0.00 O ATOM 455 CB LEU A 33 0.129 8.658 4.772 1.00 0.00 C ATOM 456 CG LEU A 33 1.311 8.505 5.731 1.00 0.00 C ATOM 457 CD1 LEU A 33 2.554 8.059 4.977 1.00 0.00 C ATOM 458 CD2 LEU A 33 1.571 9.810 6.469 1.00 0.00 C ATOM 0 H LEU A 33 -1.786 7.032 5.262 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.018 9.672 6.280 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.004 7.717 4.238 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.385 9.413 4.029 1.00 0.00 H new ATOM 0 HG LEU A 33 1.063 7.739 6.466 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.385 7.955 5.675 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.363 7.100 4.495 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.806 8.802 4.220 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.415 9.683 7.147 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.799 10.596 5.749 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.685 10.087 7.041 1.00 0.00 H new ATOM 470 N CYS A 34 -2.529 9.152 3.380 1.00 0.00 N ATOM 471 CA CYS A 34 -3.350 9.789 2.357 1.00 0.00 C ATOM 472 C CYS A 34 -4.757 9.199 2.344 1.00 0.00 C ATOM 473 O CYS A 34 -5.730 9.893 2.051 1.00 0.00 O ATOM 474 CB CYS A 34 -2.704 9.627 0.980 1.00 0.00 C ATOM 475 SG CYS A 34 -2.570 7.899 0.420 1.00 0.00 S ATOM 0 H CYS A 34 -2.363 8.157 3.227 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.422 10.851 2.594 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.285 10.190 0.250 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.708 10.068 1.004 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.020 7.182 1.354 1.00 0.00 H new ATOM 480 N GLY A 35 -4.856 7.912 2.663 1.00 0.00 N ATOM 481 CA GLY A 35 -6.147 7.250 2.682 1.00 0.00 C ATOM 482 C GLY A 35 -6.358 6.356 1.476 1.00 0.00 C ATOM 483 O GLY A 35 -7.494 6.080 1.090 1.00 0.00 O ATOM 0 H GLY A 35 -4.065 7.316 2.909 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.233 6.655 3.591 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.936 8.001 2.716 1.00 0.00 H new ATOM 487 N ARG A 36 -5.261 5.904 0.878 1.00 0.00 N ATOM 488 CA ARG A 36 -5.331 5.038 -0.294 1.00 0.00 C ATOM 489 C ARG A 36 -5.412 3.571 0.118 1.00 0.00 C ATOM 490 O ARG A 36 -4.785 3.155 1.091 1.00 0.00 O ATOM 491 CB ARG A 36 -4.112 5.260 -1.192 1.00 0.00 C ATOM 492 CG ARG A 36 -4.252 6.452 -2.124 1.00 0.00 C ATOM 493 CD ARG A 36 -4.892 6.054 -3.445 1.00 0.00 C ATOM 494 NE ARG A 36 -5.538 7.187 -4.103 1.00 0.00 N ATOM 495 CZ ARG A 36 -6.719 7.673 -3.738 1.00 0.00 C ATOM 496 NH1 ARG A 36 -7.379 7.128 -2.725 1.00 0.00 N ATOM 497 NH2 ARG A 36 -7.242 8.706 -4.386 1.00 0.00 N ATOM 0 H ARG A 36 -4.313 6.123 1.185 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.234 5.292 -0.849 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.231 5.400 -0.566 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.941 4.363 -1.787 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.855 7.222 -1.643 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.270 6.887 -2.311 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.132 5.637 -4.105 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.628 5.269 -3.270 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.056 7.629 -4.886 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.980 6.334 -2.224 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.286 7.503 -2.446 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.737 9.128 -5.165 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.149 9.078 -4.105 1.00 0.00 H new ATOM 511 N GLN A 37 -6.190 2.795 -0.629 1.00 0.00 N ATOM 512 CA GLN A 37 -6.354 1.375 -0.341 1.00 0.00 C ATOM 513 C GLN A 37 -5.265 0.552 -1.020 1.00 0.00 C ATOM 514 O GLN A 37 -5.153 0.542 -2.246 1.00 0.00 O ATOM 515 CB GLN A 37 -7.733 0.896 -0.799 1.00 0.00 C ATOM 516 CG GLN A 37 -8.884 1.670 -0.178 1.00 0.00 C ATOM 517 CD GLN A 37 -10.238 1.190 -0.661 1.00 0.00 C ATOM 518 OE1 GLN A 37 -10.329 0.291 -1.498 1.00 0.00 O ATOM 519 NE2 GLN A 37 -11.300 1.789 -0.135 1.00 0.00 N ATOM 0 H GLN A 37 -6.717 3.125 -1.438 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.269 1.237 0.737 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.795 0.978 -1.884 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.842 -0.160 -0.553 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.836 1.577 0.907 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.773 2.729 -0.413 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -11.178 2.529 0.556 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -12.238 1.509 -0.422 1.00 0.00 H new ATOM 528 N VAL A 38 -4.462 -0.138 -0.216 1.00 0.00 N ATOM 529 CA VAL A 38 -3.382 -0.965 -0.739 1.00 0.00 C ATOM 530 C VAL A 38 -3.522 -2.411 -0.276 1.00 0.00 C ATOM 531 O VAL A 38 -3.488 -2.696 0.921 1.00 0.00 O ATOM 532 CB VAL A 38 -2.004 -0.430 -0.304 1.00 0.00 C ATOM 533 CG1 VAL A 38 -0.892 -1.313 -0.849 1.00 0.00 C ATOM 534 CG2 VAL A 38 -1.825 1.010 -0.761 1.00 0.00 C ATOM 0 H VAL A 38 -4.540 -0.140 0.801 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.453 -0.926 -1.826 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.951 -0.452 0.785 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.074 -0.920 -0.532 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.013 -2.327 -0.469 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.938 -1.326 -1.938 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.847 1.373 -0.446 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -1.897 1.059 -1.848 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.603 1.632 -0.318 1.00 0.00 H new ATOM 544 N SER A 39 -3.681 -3.320 -1.232 1.00 0.00 N ATOM 545 CA SER A 39 -3.830 -4.737 -0.922 1.00 0.00 C ATOM 546 C SER A 39 -2.540 -5.496 -1.217 1.00 0.00 C ATOM 547 O SER A 39 -2.123 -5.610 -2.370 1.00 0.00 O ATOM 548 CB SER A 39 -4.984 -5.338 -1.727 1.00 0.00 C ATOM 549 OG SER A 39 -4.811 -5.109 -3.115 1.00 0.00 O ATOM 0 H SER A 39 -3.710 -3.101 -2.228 1.00 0.00 H new ATOM 0 HA SER A 39 -4.051 -4.830 0.141 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.045 -6.410 -1.537 1.00 0.00 H new ATOM 0 HB3 SER A 39 -5.927 -4.902 -1.398 1.00 0.00 H new ATOM 0 HG SER A 39 -5.646 -4.766 -3.497 1.00 0.00 H new ATOM 555 N ARG A 40 -1.912 -6.014 -0.166 1.00 0.00 N ATOM 556 CA ARG A 40 -0.669 -6.762 -0.311 1.00 0.00 C ATOM 557 C ARG A 40 -0.899 -8.054 -1.089 1.00 0.00 C ATOM 558 O ARG A 40 -0.133 -8.392 -1.991 1.00 0.00 O ATOM 559 CB ARG A 40 -0.078 -7.080 1.064 1.00 0.00 C ATOM 560 CG ARG A 40 -1.041 -7.808 1.987 1.00 0.00 C ATOM 561 CD ARG A 40 -0.606 -7.703 3.440 1.00 0.00 C ATOM 562 NE ARG A 40 0.516 -8.588 3.741 1.00 0.00 N ATOM 563 CZ ARG A 40 0.816 -9.004 4.967 1.00 0.00 C ATOM 564 NH1 ARG A 40 0.080 -8.617 6.000 1.00 0.00 N ATOM 565 NH2 ARG A 40 1.853 -9.809 5.161 1.00 0.00 N ATOM 0 H ARG A 40 -2.244 -5.929 0.795 1.00 0.00 H new ATOM 0 HA ARG A 40 0.035 -6.144 -0.868 1.00 0.00 H new ATOM 0 HB2 ARG A 40 0.817 -7.688 0.934 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.235 -6.150 1.539 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.041 -7.390 1.874 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.100 -8.857 1.699 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.325 -6.673 3.661 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.446 -7.950 4.089 1.00 0.00 H new ATOM 0 HE ARG A 40 1.101 -8.904 2.968 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.718 -7.999 5.854 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.312 -8.938 6.940 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.421 -10.109 4.369 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.082 -10.128 6.102 1.00 0.00 H new ATOM 579 N GLY A 41 -1.959 -8.772 -0.734 1.00 0.00 N ATOM 580 CA GLY A 41 -2.271 -10.019 -1.408 1.00 0.00 C ATOM 581 C GLY A 41 -1.175 -11.054 -1.248 1.00 0.00 C ATOM 582 O GLY A 41 -0.209 -10.858 -0.510 1.00 0.00 O ATOM 0 H GLY A 41 -2.608 -8.513 0.009 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.205 -10.419 -1.012 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.431 -9.825 -2.469 1.00 0.00 H new ATOM 586 N PRO A 42 -1.320 -12.188 -1.949 1.00 0.00 N ATOM 587 CA PRO A 42 -0.345 -13.282 -1.897 1.00 0.00 C ATOM 588 C PRO A 42 0.973 -12.916 -2.572 1.00 0.00 C ATOM 589 O PRO A 42 1.968 -13.626 -2.437 1.00 0.00 O ATOM 590 CB PRO A 42 -1.040 -14.414 -2.658 1.00 0.00 C ATOM 591 CG PRO A 42 -1.991 -13.726 -3.575 1.00 0.00 C ATOM 592 CD PRO A 42 -2.446 -12.490 -2.849 1.00 0.00 C ATOM 0 HA PRO A 42 -0.077 -13.541 -0.873 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -0.322 -15.017 -3.213 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -1.563 -15.086 -1.977 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.507 -13.469 -4.518 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.836 -14.371 -3.816 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -2.641 -11.668 -3.538 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -3.368 -12.666 -2.294 1.00 0.00 H new ATOM 600 N GLY A 43 0.971 -11.804 -3.300 1.00 0.00 N ATOM 601 CA GLY A 43 2.172 -11.364 -3.986 1.00 0.00 C ATOM 602 C GLY A 43 3.081 -10.543 -3.093 1.00 0.00 C ATOM 603 O GLY A 43 3.893 -9.755 -3.578 1.00 0.00 O ATOM 0 H GLY A 43 0.159 -11.200 -3.427 1.00 0.00 H new ATOM 0 HA2 GLY A 43 2.717 -12.234 -4.353 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.893 -10.772 -4.858 1.00 0.00 H new ATOM 607 N VAL A 44 2.945 -10.727 -1.783 1.00 0.00 N ATOM 608 CA VAL A 44 3.761 -9.998 -0.820 1.00 0.00 C ATOM 609 C VAL A 44 4.292 -10.927 0.266 1.00 0.00 C ATOM 610 O VAL A 44 3.530 -11.649 0.906 1.00 0.00 O ATOM 611 CB VAL A 44 2.964 -8.857 -0.160 1.00 0.00 C ATOM 612 CG1 VAL A 44 3.799 -8.173 0.913 1.00 0.00 C ATOM 613 CG2 VAL A 44 2.502 -7.855 -1.207 1.00 0.00 C ATOM 0 H VAL A 44 2.277 -11.375 -1.365 1.00 0.00 H new ATOM 0 HA VAL A 44 4.600 -9.574 -1.372 1.00 0.00 H new ATOM 0 HB VAL A 44 2.081 -9.283 0.317 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.219 -7.370 1.368 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.075 -8.899 1.677 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.701 -7.759 0.463 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.941 -7.056 -0.723 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.369 -7.433 -1.715 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.864 -8.357 -1.935 1.00 0.00 H new ATOM 623 N ASN A 45 5.606 -10.902 0.467 1.00 0.00 N ATOM 624 CA ASN A 45 6.240 -11.743 1.476 1.00 0.00 C ATOM 625 C ASN A 45 7.331 -10.976 2.216 1.00 0.00 C ATOM 626 O ASN A 45 7.753 -9.903 1.784 1.00 0.00 O ATOM 627 CB ASN A 45 6.832 -12.996 0.827 1.00 0.00 C ATOM 628 CG ASN A 45 5.907 -13.602 -0.211 1.00 0.00 C ATOM 629 OD1 ASN A 45 6.233 -13.648 -1.397 1.00 0.00 O ATOM 630 ND2 ASN A 45 4.746 -14.069 0.233 1.00 0.00 N ATOM 0 H ASN A 45 6.252 -10.309 -0.055 1.00 0.00 H new ATOM 0 HA ASN A 45 5.478 -12.041 2.196 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.784 -12.744 0.359 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.042 -13.737 1.599 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.082 -14.487 -0.418 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.518 -14.009 1.225 1.00 0.00 H new ATOM 637 N VAL A 46 7.786 -11.534 3.333 1.00 0.00 N ATOM 638 CA VAL A 46 8.830 -10.904 4.133 1.00 0.00 C ATOM 639 C VAL A 46 9.852 -10.201 3.247 1.00 0.00 C ATOM 640 O VAL A 46 10.444 -10.813 2.359 1.00 0.00 O ATOM 641 CB VAL A 46 9.556 -11.933 5.019 1.00 0.00 C ATOM 642 CG1 VAL A 46 10.725 -11.283 5.745 1.00 0.00 C ATOM 643 CG2 VAL A 46 8.587 -12.562 6.009 1.00 0.00 C ATOM 0 H VAL A 46 7.448 -12.422 3.705 1.00 0.00 H new ATOM 0 HA VAL A 46 8.340 -10.169 4.771 1.00 0.00 H new ATOM 0 HB VAL A 46 9.950 -12.723 4.379 1.00 0.00 H new ATOM 0 HG11 VAL A 46 11.226 -12.026 6.366 1.00 0.00 H new ATOM 0 HG12 VAL A 46 11.430 -10.885 5.016 1.00 0.00 H new ATOM 0 HG13 VAL A 46 10.357 -10.472 6.374 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.117 -13.287 6.627 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.161 -11.786 6.645 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.787 -13.065 5.466 1.00 0.00 H new ATOM 653 N GLY A 47 10.055 -8.911 3.495 1.00 0.00 N ATOM 654 CA GLY A 47 11.007 -8.145 2.711 1.00 0.00 C ATOM 655 C GLY A 47 10.608 -6.689 2.574 1.00 0.00 C ATOM 656 O GLY A 47 11.125 -5.826 3.284 1.00 0.00 O ATOM 0 H GLY A 47 9.577 -8.382 4.225 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.990 -8.207 3.178 1.00 0.00 H new ATOM 0 HA3 GLY A 47 11.097 -8.589 1.719 1.00 0.00 H new ATOM 660 N THR A 48 9.685 -6.414 1.658 1.00 0.00 N ATOM 661 CA THR A 48 9.218 -5.052 1.428 1.00 0.00 C ATOM 662 C THR A 48 7.697 -4.997 1.356 1.00 0.00 C ATOM 663 O THR A 48 7.111 -5.111 0.278 1.00 0.00 O ATOM 664 CB THR A 48 9.804 -4.470 0.128 1.00 0.00 C ATOM 665 OG1 THR A 48 11.235 -4.476 0.190 1.00 0.00 O ATOM 666 CG2 THR A 48 9.308 -3.050 -0.100 1.00 0.00 C ATOM 0 H THR A 48 9.246 -7.116 1.063 1.00 0.00 H new ATOM 0 HA THR A 48 9.560 -4.453 2.272 1.00 0.00 H new ATOM 0 HB THR A 48 9.474 -5.092 -0.704 1.00 0.00 H new ATOM 0 HG1 THR A 48 11.600 -4.106 -0.641 1.00 0.00 H new ATOM 0 HG21 THR A 48 9.735 -2.659 -1.024 1.00 0.00 H new ATOM 0 HG22 THR A 48 8.221 -3.052 -0.175 1.00 0.00 H new ATOM 0 HG23 THR A 48 9.613 -2.420 0.735 1.00 0.00 H new ATOM 674 N THR A 49 7.060 -4.821 2.509 1.00 0.00 N ATOM 675 CA THR A 49 5.606 -4.751 2.577 1.00 0.00 C ATOM 676 C THR A 49 5.045 -3.873 1.464 1.00 0.00 C ATOM 677 O THR A 49 5.427 -2.711 1.326 1.00 0.00 O ATOM 678 CB THR A 49 5.132 -4.203 3.936 1.00 0.00 C ATOM 679 OG1 THR A 49 6.077 -4.541 4.957 1.00 0.00 O ATOM 680 CG2 THR A 49 3.764 -4.763 4.298 1.00 0.00 C ATOM 0 H THR A 49 7.529 -4.724 3.410 1.00 0.00 H new ATOM 0 HA THR A 49 5.235 -5.769 2.455 1.00 0.00 H new ATOM 0 HB THR A 49 5.054 -3.119 3.859 1.00 0.00 H new ATOM 0 HG1 THR A 49 6.750 -3.832 5.027 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.450 -4.362 5.262 1.00 0.00 H new ATOM 0 HG22 THR A 49 3.041 -4.479 3.534 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.820 -5.850 4.358 1.00 0.00 H new ATOM 688 N ALA A 50 4.137 -4.435 0.673 1.00 0.00 N ATOM 689 CA ALA A 50 3.523 -3.701 -0.426 1.00 0.00 C ATOM 690 C ALA A 50 3.281 -2.244 -0.046 1.00 0.00 C ATOM 691 O ALA A 50 3.346 -1.352 -0.893 1.00 0.00 O ATOM 692 CB ALA A 50 2.217 -4.364 -0.839 1.00 0.00 C ATOM 0 H ALA A 50 3.811 -5.396 0.773 1.00 0.00 H new ATOM 0 HA ALA A 50 4.211 -3.719 -1.271 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.769 -3.805 -1.661 1.00 0.00 H new ATOM 0 HB2 ALA A 50 2.414 -5.387 -1.160 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.531 -4.376 0.008 1.00 0.00 H new ATOM 698 N LEU A 51 3.000 -2.010 1.231 1.00 0.00 N ATOM 699 CA LEU A 51 2.747 -0.660 1.724 1.00 0.00 C ATOM 700 C LEU A 51 3.961 0.237 1.502 1.00 0.00 C ATOM 701 O LEU A 51 3.835 1.357 1.008 1.00 0.00 O ATOM 702 CB LEU A 51 2.391 -0.697 3.211 1.00 0.00 C ATOM 703 CG LEU A 51 1.323 -1.712 3.620 1.00 0.00 C ATOM 704 CD1 LEU A 51 1.235 -1.812 5.135 1.00 0.00 C ATOM 705 CD2 LEU A 51 -0.027 -1.333 3.029 1.00 0.00 C ATOM 0 H LEU A 51 2.942 -2.737 1.944 1.00 0.00 H new ATOM 0 HA LEU A 51 1.906 -0.248 1.166 1.00 0.00 H new ATOM 0 HB2 LEU A 51 3.299 -0.907 3.776 1.00 0.00 H new ATOM 0 HB3 LEU A 51 2.053 0.296 3.508 1.00 0.00 H new ATOM 0 HG LEU A 51 1.607 -2.688 3.228 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.470 -2.539 5.408 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.197 -2.131 5.535 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.974 -0.838 5.549 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.775 -2.066 3.330 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -0.319 -0.347 3.391 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.044 -1.314 1.942 1.00 0.00 H new ATOM 717 N TRP A 52 5.135 -0.264 1.868 1.00 0.00 N ATOM 718 CA TRP A 52 6.372 0.491 1.707 1.00 0.00 C ATOM 719 C TRP A 52 6.478 1.069 0.301 1.00 0.00 C ATOM 720 O TRP A 52 6.785 2.248 0.124 1.00 0.00 O ATOM 721 CB TRP A 52 7.580 -0.402 1.997 1.00 0.00 C ATOM 722 CG TRP A 52 7.757 -0.708 3.454 1.00 0.00 C ATOM 723 CD1 TRP A 52 7.437 -1.873 4.091 1.00 0.00 C ATOM 724 CD2 TRP A 52 8.292 0.165 4.454 1.00 0.00 C ATOM 725 NE1 TRP A 52 7.742 -1.777 5.427 1.00 0.00 N ATOM 726 CE2 TRP A 52 8.269 -0.537 5.675 1.00 0.00 C ATOM 727 CE3 TRP A 52 8.791 1.470 4.437 1.00 0.00 C ATOM 728 CZ2 TRP A 52 8.724 0.025 6.865 1.00 0.00 C ATOM 729 CZ3 TRP A 52 9.242 2.026 5.619 1.00 0.00 C ATOM 730 CH2 TRP A 52 9.207 1.304 6.819 1.00 0.00 C ATOM 0 H TRP A 52 5.256 -1.190 2.278 1.00 0.00 H new ATOM 0 HA TRP A 52 6.360 1.316 2.419 1.00 0.00 H new ATOM 0 HB2 TRP A 52 7.472 -1.337 1.447 1.00 0.00 H new ATOM 0 HB3 TRP A 52 8.481 0.085 1.623 1.00 0.00 H new ATOM 0 HD1 TRP A 52 7.007 -2.742 3.615 1.00 0.00 H new ATOM 0 HE1 TRP A 52 7.599 -2.510 6.122 1.00 0.00 H new ATOM 0 HE3 TRP A 52 8.824 2.034 3.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 8.697 -0.529 7.792 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 9.628 3.035 5.618 1.00 0.00 H new ATOM 0 HH2 TRP A 52 9.568 1.766 7.726 1.00 0.00 H new ATOM 741 N LYS A 53 6.221 0.233 -0.699 1.00 0.00 N ATOM 742 CA LYS A 53 6.286 0.661 -2.092 1.00 0.00 C ATOM 743 C LYS A 53 5.439 1.909 -2.317 1.00 0.00 C ATOM 744 O LYS A 53 5.807 2.790 -3.095 1.00 0.00 O ATOM 745 CB LYS A 53 5.811 -0.464 -3.015 1.00 0.00 C ATOM 746 CG LYS A 53 6.731 -1.672 -3.024 1.00 0.00 C ATOM 747 CD LYS A 53 6.451 -2.577 -4.212 1.00 0.00 C ATOM 748 CE LYS A 53 6.968 -3.987 -3.973 1.00 0.00 C ATOM 749 NZ LYS A 53 6.175 -5.003 -4.719 1.00 0.00 N ATOM 0 H LYS A 53 5.965 -0.746 -0.571 1.00 0.00 H new ATOM 0 HA LYS A 53 7.324 0.900 -2.325 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.814 -0.779 -2.707 1.00 0.00 H new ATOM 0 HB3 LYS A 53 5.723 -0.077 -4.030 1.00 0.00 H new ATOM 0 HG2 LYS A 53 7.769 -1.340 -3.055 1.00 0.00 H new ATOM 0 HG3 LYS A 53 6.604 -2.234 -2.099 1.00 0.00 H new ATOM 0 HD2 LYS A 53 5.378 -2.609 -4.401 1.00 0.00 H new ATOM 0 HD3 LYS A 53 6.920 -2.163 -5.105 1.00 0.00 H new ATOM 0 HE2 LYS A 53 8.013 -4.047 -4.277 1.00 0.00 H new ATOM 0 HE3 LYS A 53 6.933 -4.211 -2.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 6.559 -5.951 -4.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 5.183 -4.964 -4.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 6.229 -4.805 -5.739 1.00 0.00 H new ATOM 763 N HIS A 54 4.303 1.980 -1.630 1.00 0.00 N ATOM 764 CA HIS A 54 3.405 3.123 -1.753 1.00 0.00 C ATOM 765 C HIS A 54 3.948 4.326 -0.990 1.00 0.00 C ATOM 766 O HIS A 54 3.788 5.470 -1.417 1.00 0.00 O ATOM 767 CB HIS A 54 2.012 2.762 -1.236 1.00 0.00 C ATOM 768 CG HIS A 54 1.047 3.906 -1.265 1.00 0.00 C ATOM 769 ND1 HIS A 54 0.528 4.424 -2.433 1.00 0.00 N ATOM 770 CD2 HIS A 54 0.505 4.633 -0.260 1.00 0.00 C ATOM 771 CE1 HIS A 54 -0.290 5.421 -2.146 1.00 0.00 C ATOM 772 NE2 HIS A 54 -0.322 5.568 -0.834 1.00 0.00 N ATOM 0 H HIS A 54 3.983 1.260 -0.983 1.00 0.00 H new ATOM 0 HA HIS A 54 3.336 3.387 -2.808 1.00 0.00 H new ATOM 0 HB2 HIS A 54 1.612 1.945 -1.836 1.00 0.00 H new ATOM 0 HB3 HIS A 54 2.097 2.395 -0.213 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.688 4.502 0.796 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -0.839 6.015 -2.862 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -0.872 6.263 -0.329 1.00 0.00 H new ATOM 780 N LEU A 55 4.590 4.061 0.143 1.00 0.00 N ATOM 781 CA LEU A 55 5.157 5.123 0.967 1.00 0.00 C ATOM 782 C LEU A 55 6.323 5.802 0.255 1.00 0.00 C ATOM 783 O LEU A 55 6.375 7.028 0.156 1.00 0.00 O ATOM 784 CB LEU A 55 5.624 4.558 2.310 1.00 0.00 C ATOM 785 CG LEU A 55 4.526 4.032 3.235 1.00 0.00 C ATOM 786 CD1 LEU A 55 5.130 3.252 4.392 1.00 0.00 C ATOM 787 CD2 LEU A 55 3.668 5.178 3.752 1.00 0.00 C ATOM 0 H LEU A 55 4.731 3.120 0.512 1.00 0.00 H new ATOM 0 HA LEU A 55 4.380 5.867 1.142 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.327 3.748 2.116 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.174 5.337 2.838 1.00 0.00 H new ATOM 0 HG LEU A 55 3.889 3.358 2.663 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.333 2.886 5.039 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.699 2.407 4.004 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.791 3.903 4.964 1.00 0.00 H new ATOM 0 HD21 LEU A 55 2.892 4.784 4.409 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.292 5.878 4.307 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.204 5.694 2.911 1.00 0.00 H new ATOM 799 N LYS A 56 7.256 4.996 -0.241 1.00 0.00 N ATOM 800 CA LYS A 56 8.420 5.517 -0.947 1.00 0.00 C ATOM 801 C LYS A 56 8.049 5.953 -2.361 1.00 0.00 C ATOM 802 O LYS A 56 8.850 6.573 -3.060 1.00 0.00 O ATOM 803 CB LYS A 56 9.525 4.460 -1.002 1.00 0.00 C ATOM 804 CG LYS A 56 9.742 3.738 0.317 1.00 0.00 C ATOM 805 CD LYS A 56 10.252 2.323 0.101 1.00 0.00 C ATOM 806 CE LYS A 56 11.772 2.277 0.069 1.00 0.00 C ATOM 807 NZ LYS A 56 12.303 2.461 -1.310 1.00 0.00 N ATOM 0 H LYS A 56 7.228 3.979 -0.167 1.00 0.00 H new ATOM 0 HA LYS A 56 8.785 6.387 -0.401 1.00 0.00 H new ATOM 0 HB2 LYS A 56 9.278 3.728 -1.771 1.00 0.00 H new ATOM 0 HB3 LYS A 56 10.458 4.937 -1.303 1.00 0.00 H new ATOM 0 HG2 LYS A 56 10.456 4.294 0.924 1.00 0.00 H new ATOM 0 HG3 LYS A 56 8.806 3.707 0.874 1.00 0.00 H new ATOM 0 HD2 LYS A 56 9.884 1.677 0.898 1.00 0.00 H new ATOM 0 HD3 LYS A 56 9.855 1.931 -0.836 1.00 0.00 H new ATOM 0 HE2 LYS A 56 12.173 3.055 0.719 1.00 0.00 H new ATOM 0 HE3 LYS A 56 12.115 1.322 0.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 13.342 2.423 -1.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 11.941 1.705 -1.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 11.997 3.384 -1.680 1.00 0.00 H new ATOM 821 N SER A 57 6.829 5.626 -2.775 1.00 0.00 N ATOM 822 CA SER A 57 6.352 5.982 -4.106 1.00 0.00 C ATOM 823 C SER A 57 5.803 7.405 -4.124 1.00 0.00 C ATOM 824 O SER A 57 5.999 8.145 -5.087 1.00 0.00 O ATOM 825 CB SER A 57 5.272 5.000 -4.564 1.00 0.00 C ATOM 826 OG SER A 57 4.535 5.524 -5.655 1.00 0.00 O ATOM 0 H SER A 57 6.153 5.115 -2.208 1.00 0.00 H new ATOM 0 HA SER A 57 7.196 5.928 -4.794 1.00 0.00 H new ATOM 0 HB2 SER A 57 5.734 4.056 -4.853 1.00 0.00 H new ATOM 0 HB3 SER A 57 4.597 4.784 -3.736 1.00 0.00 H new ATOM 0 HG SER A 57 3.852 4.877 -5.930 1.00 0.00 H new ATOM 832 N MET A 58 5.112 7.779 -3.052 1.00 0.00 N ATOM 833 CA MET A 58 4.535 9.114 -2.944 1.00 0.00 C ATOM 834 C MET A 58 4.930 9.772 -1.625 1.00 0.00 C ATOM 835 O MET A 58 5.093 10.990 -1.552 1.00 0.00 O ATOM 836 CB MET A 58 3.011 9.044 -3.056 1.00 0.00 C ATOM 837 CG MET A 58 2.335 8.489 -1.813 1.00 0.00 C ATOM 838 SD MET A 58 0.614 9.008 -1.667 1.00 0.00 S ATOM 839 CE MET A 58 0.073 8.869 -3.369 1.00 0.00 C ATOM 0 H MET A 58 4.938 7.177 -2.247 1.00 0.00 H new ATOM 0 HA MET A 58 4.925 9.719 -3.762 1.00 0.00 H new ATOM 0 HB2 MET A 58 2.623 10.043 -3.255 1.00 0.00 H new ATOM 0 HB3 MET A 58 2.746 8.423 -3.912 1.00 0.00 H new ATOM 0 HG2 MET A 58 2.381 7.400 -1.835 1.00 0.00 H new ATOM 0 HG3 MET A 58 2.885 8.814 -0.930 1.00 0.00 H new ATOM 0 HE1 MET A 58 -1.016 8.841 -3.403 1.00 0.00 H new ATOM 0 HE2 MET A 58 0.432 9.728 -3.936 1.00 0.00 H new ATOM 0 HE3 MET A 58 0.474 7.954 -3.805 1.00 0.00 H new ATOM 849 N HIS A 59 5.081 8.958 -0.585 1.00 0.00 N ATOM 850 CA HIS A 59 5.458 9.461 0.731 1.00 0.00 C ATOM 851 C HIS A 59 6.966 9.369 0.938 1.00 0.00 C ATOM 852 O HIS A 59 7.444 9.294 2.070 1.00 0.00 O ATOM 853 CB HIS A 59 4.732 8.679 1.826 1.00 0.00 C ATOM 854 CG HIS A 59 3.240 8.718 1.703 1.00 0.00 C ATOM 855 ND1 HIS A 59 2.352 7.749 1.380 1.00 0.00 N flip ATOM 856 CD2 HIS A 59 2.497 9.860 1.920 1.00 0.00 C flip ATOM 857 CE1 HIS A 59 1.102 8.316 1.410 1.00 0.00 C flip ATOM 858 NE2 HIS A 59 1.217 9.590 1.738 1.00 0.00 N flip ATOM 0 H HIS A 59 4.948 7.948 -0.628 1.00 0.00 H new ATOM 0 HA HIS A 59 5.166 10.509 0.789 1.00 0.00 H new ATOM 0 HB2 HIS A 59 5.063 7.641 1.800 1.00 0.00 H new ATOM 0 HB3 HIS A 59 5.019 9.080 2.798 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.899 10.824 2.196 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.175 7.803 1.200 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.448 10.253 1.834 1.00 0.00 H new ATOM 866 N ARG A 60 7.711 9.373 -0.163 1.00 0.00 N ATOM 867 CA ARG A 60 9.165 9.287 -0.103 1.00 0.00 C ATOM 868 C ARG A 60 9.743 10.431 0.725 1.00 0.00 C ATOM 869 O ARG A 60 10.783 10.282 1.365 1.00 0.00 O ATOM 870 CB ARG A 60 9.758 9.314 -1.513 1.00 0.00 C ATOM 871 CG ARG A 60 11.277 9.336 -1.534 1.00 0.00 C ATOM 872 CD ARG A 60 11.823 8.860 -2.872 1.00 0.00 C ATOM 873 NE ARG A 60 13.279 8.949 -2.932 1.00 0.00 N ATOM 874 CZ ARG A 60 14.027 8.215 -3.749 1.00 0.00 C ATOM 875 NH1 ARG A 60 13.459 7.344 -4.570 1.00 0.00 N ATOM 876 NH2 ARG A 60 15.347 8.354 -3.745 1.00 0.00 N ATOM 0 H ARG A 60 7.331 9.435 -1.108 1.00 0.00 H new ATOM 0 HA ARG A 60 9.429 8.344 0.376 1.00 0.00 H new ATOM 0 HB2 ARG A 60 9.408 8.440 -2.062 1.00 0.00 H new ATOM 0 HB3 ARG A 60 9.383 10.192 -2.039 1.00 0.00 H new ATOM 0 HG2 ARG A 60 11.630 10.348 -1.335 1.00 0.00 H new ATOM 0 HG3 ARG A 60 11.662 8.701 -0.736 1.00 0.00 H new ATOM 0 HD2 ARG A 60 11.516 7.828 -3.042 1.00 0.00 H new ATOM 0 HD3 ARG A 60 11.390 9.458 -3.674 1.00 0.00 H new ATOM 0 HE ARG A 60 13.748 9.611 -2.313 1.00 0.00 H new ATOM 0 HH11 ARG A 60 12.445 7.235 -4.576 1.00 0.00 H new ATOM 0 HH12 ARG A 60 14.036 6.782 -5.196 1.00 0.00 H new ATOM 0 HH21 ARG A 60 15.787 9.024 -3.115 1.00 0.00 H new ATOM 0 HH22 ARG A 60 15.921 7.791 -4.372 1.00 0.00 H new ATOM 890 N GLU A 61 9.061 11.572 0.706 1.00 0.00 N ATOM 891 CA GLU A 61 9.508 12.741 1.455 1.00 0.00 C ATOM 892 C GLU A 61 9.147 12.612 2.932 1.00 0.00 C ATOM 893 O GLU A 61 9.921 13.001 3.806 1.00 0.00 O ATOM 894 CB GLU A 61 8.886 14.013 0.875 1.00 0.00 C ATOM 895 CG GLU A 61 9.401 14.366 -0.510 1.00 0.00 C ATOM 896 CD GLU A 61 8.803 15.653 -1.045 1.00 0.00 C ATOM 897 OE1 GLU A 61 7.700 15.599 -1.627 1.00 0.00 O ATOM 898 OE2 GLU A 61 9.439 16.715 -0.880 1.00 0.00 O ATOM 0 H GLU A 61 8.198 11.712 0.181 1.00 0.00 H new ATOM 0 HA GLU A 61 10.593 12.804 1.369 1.00 0.00 H new ATOM 0 HB2 GLU A 61 7.804 13.890 0.831 1.00 0.00 H new ATOM 0 HB3 GLU A 61 9.085 14.845 1.550 1.00 0.00 H new ATOM 0 HG2 GLU A 61 10.486 14.461 -0.477 1.00 0.00 H new ATOM 0 HG3 GLU A 61 9.173 13.551 -1.197 1.00 0.00 H new ATOM 905 N GLU A 62 7.966 12.065 3.201 1.00 0.00 N ATOM 906 CA GLU A 62 7.502 11.886 4.572 1.00 0.00 C ATOM 907 C GLU A 62 8.437 10.961 5.346 1.00 0.00 C ATOM 908 O GLU A 62 8.964 11.331 6.397 1.00 0.00 O ATOM 909 CB GLU A 62 6.081 11.319 4.583 1.00 0.00 C ATOM 910 CG GLU A 62 5.626 10.844 5.953 1.00 0.00 C ATOM 911 CD GLU A 62 5.079 11.970 6.808 1.00 0.00 C ATOM 912 OE1 GLU A 62 4.033 12.542 6.436 1.00 0.00 O ATOM 913 OE2 GLU A 62 5.695 12.278 7.850 1.00 0.00 O ATOM 0 H GLU A 62 7.313 11.738 2.488 1.00 0.00 H new ATOM 0 HA GLU A 62 7.500 12.862 5.058 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.391 12.083 4.225 1.00 0.00 H new ATOM 0 HB3 GLU A 62 6.026 10.486 3.882 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.859 10.079 5.832 1.00 0.00 H new ATOM 0 HG3 GLU A 62 6.465 10.376 6.468 1.00 0.00 H new ATOM 920 N LEU A 63 8.637 9.758 4.821 1.00 0.00 N ATOM 921 CA LEU A 63 9.507 8.778 5.463 1.00 0.00 C ATOM 922 C LEU A 63 10.810 9.426 5.921 1.00 0.00 C ATOM 923 O LEU A 63 11.181 9.334 7.091 1.00 0.00 O ATOM 924 CB LEU A 63 9.808 7.627 4.502 1.00 0.00 C ATOM 925 CG LEU A 63 8.592 6.897 3.928 1.00 0.00 C ATOM 926 CD1 LEU A 63 9.030 5.817 2.951 1.00 0.00 C ATOM 927 CD2 LEU A 63 7.753 6.298 5.047 1.00 0.00 C ATOM 0 H LEU A 63 8.209 9.437 3.953 1.00 0.00 H new ATOM 0 HA LEU A 63 8.989 8.386 6.338 1.00 0.00 H new ATOM 0 HB2 LEU A 63 10.398 8.017 3.672 1.00 0.00 H new ATOM 0 HB3 LEU A 63 10.432 6.900 5.022 1.00 0.00 H new ATOM 0 HG LEU A 63 7.980 7.619 3.388 1.00 0.00 H new ATOM 0 HD11 LEU A 63 8.152 5.309 2.553 1.00 0.00 H new ATOM 0 HD12 LEU A 63 9.588 6.271 2.132 1.00 0.00 H new ATOM 0 HD13 LEU A 63 9.664 5.096 3.466 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.892 5.783 4.621 1.00 0.00 H new ATOM 0 HD22 LEU A 63 8.356 5.589 5.614 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.409 7.093 5.709 1.00 0.00 H new ATOM 939 N GLU A 64 11.499 10.081 4.992 1.00 0.00 N ATOM 940 CA GLU A 64 12.760 10.744 5.302 1.00 0.00 C ATOM 941 C GLU A 64 12.631 11.596 6.562 1.00 0.00 C ATOM 942 O GLU A 64 13.469 11.526 7.462 1.00 0.00 O ATOM 943 CB GLU A 64 13.205 11.617 4.127 1.00 0.00 C ATOM 944 CG GLU A 64 13.891 10.840 3.017 1.00 0.00 C ATOM 945 CD GLU A 64 14.802 11.709 2.172 1.00 0.00 C ATOM 946 OE1 GLU A 64 15.288 12.737 2.688 1.00 0.00 O ATOM 947 OE2 GLU A 64 15.028 11.361 0.994 1.00 0.00 O ATOM 0 H GLU A 64 11.205 10.167 4.019 1.00 0.00 H new ATOM 0 HA GLU A 64 13.512 9.975 5.479 1.00 0.00 H new ATOM 0 HB2 GLU A 64 12.335 12.129 3.716 1.00 0.00 H new ATOM 0 HB3 GLU A 64 13.884 12.386 4.494 1.00 0.00 H new ATOM 0 HG2 GLU A 64 14.472 10.028 3.453 1.00 0.00 H new ATOM 0 HG3 GLU A 64 13.135 10.384 2.378 1.00 0.00 H new ATOM 954 N LYS A 65 11.575 12.400 6.620 1.00 0.00 N ATOM 955 CA LYS A 65 11.334 13.266 7.768 1.00 0.00 C ATOM 956 C LYS A 65 11.471 12.488 9.074 1.00 0.00 C ATOM 957 O LYS A 65 12.238 12.871 9.957 1.00 0.00 O ATOM 958 CB LYS A 65 9.939 13.890 7.679 1.00 0.00 C ATOM 959 CG LYS A 65 9.719 14.709 6.419 1.00 0.00 C ATOM 960 CD LYS A 65 10.245 16.126 6.576 1.00 0.00 C ATOM 961 CE LYS A 65 10.309 16.849 5.240 1.00 0.00 C ATOM 962 NZ LYS A 65 9.041 17.570 4.938 1.00 0.00 N ATOM 0 H LYS A 65 10.872 12.470 5.885 1.00 0.00 H new ATOM 0 HA LYS A 65 12.082 14.059 7.756 1.00 0.00 H new ATOM 0 HB2 LYS A 65 9.192 13.097 7.722 1.00 0.00 H new ATOM 0 HB3 LYS A 65 9.779 14.527 8.549 1.00 0.00 H new ATOM 0 HG2 LYS A 65 10.217 14.226 5.578 1.00 0.00 H new ATOM 0 HG3 LYS A 65 8.655 14.739 6.184 1.00 0.00 H new ATOM 0 HD2 LYS A 65 9.602 16.680 7.260 1.00 0.00 H new ATOM 0 HD3 LYS A 65 11.238 16.099 7.024 1.00 0.00 H new ATOM 0 HE2 LYS A 65 11.137 17.558 5.250 1.00 0.00 H new ATOM 0 HE3 LYS A 65 10.515 16.130 4.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 9.125 18.050 4.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 8.255 16.890 4.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 8.857 18.274 5.681 1.00 0.00 H new ATOM 976 N SER A 66 10.724 11.395 9.188 1.00 0.00 N ATOM 977 CA SER A 66 10.762 10.565 10.386 1.00 0.00 C ATOM 978 C SER A 66 12.107 9.856 10.514 1.00 0.00 C ATOM 979 O SER A 66 12.970 9.977 9.647 1.00 0.00 O ATOM 980 CB SER A 66 9.630 9.536 10.355 1.00 0.00 C ATOM 981 OG SER A 66 9.432 8.956 11.633 1.00 0.00 O ATOM 0 H SER A 66 10.085 11.064 8.465 1.00 0.00 H new ATOM 0 HA SER A 66 10.630 11.214 11.252 1.00 0.00 H new ATOM 0 HB2 SER A 66 8.709 10.014 10.023 1.00 0.00 H new ATOM 0 HB3 SER A 66 9.863 8.756 9.630 1.00 0.00 H new ATOM 0 HG SER A 66 8.702 8.303 11.587 1.00 0.00 H new ATOM 987 N GLY A 67 12.276 9.114 11.604 1.00 0.00 N ATOM 988 CA GLY A 67 13.517 8.396 11.828 1.00 0.00 C ATOM 989 C GLY A 67 13.580 7.092 11.056 1.00 0.00 C ATOM 990 O GLY A 67 13.955 6.055 11.604 1.00 0.00 O ATOM 0 H GLY A 67 11.575 8.997 12.336 1.00 0.00 H new ATOM 0 HA2 GLY A 67 14.356 9.028 11.537 1.00 0.00 H new ATOM 0 HA3 GLY A 67 13.627 8.190 12.893 1.00 0.00 H new ATOM 994 N HIS A 68 13.209 7.143 9.780 1.00 0.00 N ATOM 995 CA HIS A 68 13.224 5.957 8.932 1.00 0.00 C ATOM 996 C HIS A 68 14.194 6.133 7.768 1.00 0.00 C ATOM 997 O HIS A 68 13.985 6.975 6.895 1.00 0.00 O ATOM 998 CB HIS A 68 11.820 5.666 8.401 1.00 0.00 C ATOM 999 CG HIS A 68 10.803 5.457 9.481 1.00 0.00 C ATOM 1000 ND1 HIS A 68 9.519 5.874 9.580 1.00 0.00 N flip ATOM 1001 CD2 HIS A 68 11.063 4.744 10.632 1.00 0.00 C flip ATOM 1002 CE1 HIS A 68 9.032 5.409 10.777 1.00 0.00 C flip ATOM 1003 NE2 HIS A 68 9.983 4.730 11.392 1.00 0.00 N flip ATOM 0 H HIS A 68 12.895 7.993 9.311 1.00 0.00 H new ATOM 0 HA HIS A 68 13.558 5.113 9.536 1.00 0.00 H new ATOM 0 HB2 HIS A 68 11.501 6.494 7.768 1.00 0.00 H new ATOM 0 HB3 HIS A 68 11.856 4.778 7.770 1.00 0.00 H new ATOM 0 HD2 HIS A 68 12.003 4.271 10.874 1.00 0.00 H new ATOM 0 HE1 HIS A 68 8.033 5.572 11.154 1.00 0.00 H new ATOM 0 HE2 HIS A 68 9.898 4.272 12.300 1.00 0.00 H new ATOM 1011 N GLY A 69 15.257 5.334 7.763 1.00 0.00 N ATOM 1012 CA GLY A 69 16.244 5.419 6.702 1.00 0.00 C ATOM 1013 C GLY A 69 16.965 4.105 6.474 1.00 0.00 C ATOM 1014 O GLY A 69 17.125 3.668 5.335 1.00 0.00 O ATOM 0 H GLY A 69 15.452 4.630 8.474 1.00 0.00 H new ATOM 0 HA2 GLY A 69 15.754 5.726 5.778 1.00 0.00 H new ATOM 0 HA3 GLY A 69 16.972 6.192 6.949 1.00 0.00 H new ATOM 1018 N GLN A 70 17.401 3.476 7.561 1.00 0.00 N ATOM 1019 CA GLN A 70 18.111 2.205 7.473 1.00 0.00 C ATOM 1020 C GLN A 70 17.136 1.033 7.503 1.00 0.00 C ATOM 1021 O GLN A 70 17.402 0.008 8.130 1.00 0.00 O ATOM 1022 CB GLN A 70 19.115 2.078 8.620 1.00 0.00 C ATOM 1023 CG GLN A 70 20.245 3.094 8.556 1.00 0.00 C ATOM 1024 CD GLN A 70 21.086 3.111 9.816 1.00 0.00 C ATOM 1025 OE1 GLN A 70 21.851 2.183 10.079 1.00 0.00 O ATOM 1026 NE2 GLN A 70 20.949 4.171 10.605 1.00 0.00 N ATOM 0 H GLN A 70 17.275 3.825 8.511 1.00 0.00 H new ATOM 0 HA GLN A 70 18.648 2.182 6.525 1.00 0.00 H new ATOM 0 HB2 GLN A 70 18.588 2.193 9.567 1.00 0.00 H new ATOM 0 HB3 GLN A 70 19.539 1.074 8.611 1.00 0.00 H new ATOM 0 HG2 GLN A 70 20.883 2.869 7.701 1.00 0.00 H new ATOM 0 HG3 GLN A 70 19.827 4.087 8.389 1.00 0.00 H new ATOM 0 HE21 GLN A 70 20.303 4.918 10.348 1.00 0.00 H new ATOM 0 HE22 GLN A 70 21.490 4.238 11.467 1.00 0.00 H new ATOM 1035 N SER A 71 16.006 1.192 6.821 1.00 0.00 N ATOM 1036 CA SER A 71 14.989 0.149 6.773 1.00 0.00 C ATOM 1037 C SER A 71 15.592 -1.177 6.320 1.00 0.00 C ATOM 1038 O SER A 71 15.995 -1.327 5.168 1.00 0.00 O ATOM 1039 CB SER A 71 13.855 0.555 5.830 1.00 0.00 C ATOM 1040 OG SER A 71 14.319 0.673 4.496 1.00 0.00 O ATOM 0 H SER A 71 15.772 2.033 6.294 1.00 0.00 H new ATOM 0 HA SER A 71 14.587 0.021 7.778 1.00 0.00 H new ATOM 0 HB2 SER A 71 13.056 -0.185 5.876 1.00 0.00 H new ATOM 0 HB3 SER A 71 13.429 1.504 6.156 1.00 0.00 H new ATOM 0 HG SER A 71 15.085 0.077 4.362 1.00 0.00 H new