USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 438 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 58 ASN : amide:sc= -0.266 K(o=2.1,f=-2.2!) USER MOD Set 1.2: A 60 LYS NZ :NH3+ -172:sc= 2.38 (180deg=2.31) USER MOD Set 2.1: A 18 ASN : amide:sc= 1.16 K(o=-0.68,f=-2.9) USER MOD Set 2.2: A 21 LYS NZ :NH3+ -150:sc= -1.84! (180deg=-1.05!) USER MOD Set 3.1: A 16 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 19 SER OG : rot -31:sc= 1.17 USER MOD Set 3.3: A 51 THR OG1 : rot -80:sc= -0.819! USER MOD Single : A 6 GLN : amide:sc= -2.25! C(o=-2.2!,f=-2.7!) USER MOD Single : A 7 GLN : amide:sc= 0.684 K(o=0.68,f=-0.035) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0347 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot -28:sc= 0.524 USER MOD Single : A 34 TYR OH : rot -106:sc= 0.877 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 169:sc= -0.129 (180deg=-0.388!) USER MOD Single : A 41 ASN : amide:sc= -1.25 X(o=-1.2,f=-1.7) USER MOD Single : A 46 LYS NZ :NH3+ 156:sc= -0.339! (180deg=-2.56!) USER MOD Single : A 48 LYS NZ :NH3+ -156:sc= 1.96 (180deg=0.899) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 3.692 5.969 3.436 1.00 0.00 N ATOM 22 CA CYS A 2 2.774 7.128 3.518 1.00 0.00 C ATOM 23 C CYS A 2 2.832 7.946 4.798 1.00 0.00 C ATOM 24 O CYS A 2 2.623 9.164 4.733 1.00 0.00 O ATOM 25 CB CYS A 2 1.343 6.782 3.165 1.00 0.00 C ATOM 26 SG CYS A 2 0.908 7.267 1.478 1.00 0.00 S ATOM 0 HA CYS A 2 3.174 7.787 2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.193 5.709 3.281 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.670 7.275 3.866 1.00 0.00 H new ATOM 31 N GLU A 3 3.145 7.310 5.934 1.00 0.00 N ATOM 32 CA GLU A 3 3.250 8.025 7.188 1.00 0.00 C ATOM 33 C GLU A 3 4.271 9.170 7.139 1.00 0.00 C ATOM 34 O GLU A 3 3.888 10.331 7.130 1.00 0.00 O ATOM 35 CB GLU A 3 3.414 7.093 8.430 1.00 0.00 C ATOM 36 CG GLU A 3 4.104 5.722 8.216 1.00 0.00 C ATOM 37 CD GLU A 3 5.478 5.783 7.590 1.00 0.00 C ATOM 38 OE1 GLU A 3 6.328 6.520 8.062 1.00 0.00 O ATOM 39 OE2 GLU A 3 5.681 5.136 6.562 1.00 0.00 O ATOM 0 H GLU A 3 3.327 6.308 5.999 1.00 0.00 H new ATOM 0 HA GLU A 3 2.281 8.504 7.331 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.979 7.638 9.186 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.423 6.909 8.844 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.184 5.219 9.180 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.463 5.105 7.587 1.00 0.00 H new ATOM 46 N ARG A 4 5.536 8.866 7.070 1.00 0.00 N ATOM 47 CA ARG A 4 6.531 9.889 7.006 1.00 0.00 C ATOM 48 C ARG A 4 6.530 10.646 5.651 1.00 0.00 C ATOM 49 O ARG A 4 6.900 11.808 5.622 1.00 0.00 O ATOM 50 CB ARG A 4 7.948 9.352 7.274 1.00 0.00 C ATOM 51 CG ARG A 4 8.462 8.505 6.143 1.00 0.00 C ATOM 52 CD ARG A 4 9.972 8.454 6.074 1.00 0.00 C ATOM 53 NE ARG A 4 10.360 8.298 4.673 1.00 0.00 N ATOM 54 CZ ARG A 4 11.485 8.696 4.101 1.00 0.00 C ATOM 55 NH1 ARG A 4 12.571 8.970 4.838 1.00 0.00 N ATOM 56 NH2 ARG A 4 11.524 8.804 2.773 1.00 0.00 N ATOM 0 H ARG A 4 5.900 7.913 7.057 1.00 0.00 H new ATOM 0 HA ARG A 4 6.260 10.588 7.798 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.627 10.189 7.435 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.944 8.764 8.192 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.076 7.492 6.252 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.075 8.894 5.201 1.00 0.00 H new ATOM 0 HD2 ARG A 4 10.403 9.366 6.488 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.352 7.623 6.668 1.00 0.00 H new ATOM 0 HE ARG A 4 9.687 7.829 4.067 1.00 0.00 H new ATOM 0 HH11 ARG A 4 12.537 8.873 5.853 1.00 0.00 H new ATOM 0 HH12 ARG A 4 13.432 9.276 4.384 1.00 0.00 H new ATOM 0 HH21 ARG A 4 10.697 8.582 2.219 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.381 9.109 2.311 1.00 0.00 H new ATOM 70 N GLU A 5 6.112 9.990 4.531 1.00 0.00 N ATOM 71 CA GLU A 5 6.237 10.645 3.230 1.00 0.00 C ATOM 72 C GLU A 5 5.180 11.769 3.069 1.00 0.00 C ATOM 73 O GLU A 5 5.509 12.891 2.723 1.00 0.00 O ATOM 74 CB GLU A 5 6.040 9.691 2.016 1.00 0.00 C ATOM 75 CG GLU A 5 6.671 8.276 1.978 1.00 0.00 C ATOM 76 CD GLU A 5 8.110 8.091 2.398 1.00 0.00 C ATOM 77 OE1 GLU A 5 9.030 8.669 1.799 1.00 0.00 O ATOM 78 OE2 GLU A 5 8.341 7.249 3.322 1.00 0.00 O ATOM 0 H GLU A 5 5.707 9.054 4.515 1.00 0.00 H new ATOM 0 HA GLU A 5 7.257 11.029 3.223 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.965 9.560 1.889 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.403 10.222 1.136 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.061 7.630 2.609 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.578 7.905 0.957 1.00 0.00 H new ATOM 85 N GLN A 6 3.901 11.454 3.362 1.00 0.00 N ATOM 86 CA GLN A 6 2.790 12.354 2.999 1.00 0.00 C ATOM 87 C GLN A 6 1.957 12.672 4.196 1.00 0.00 C ATOM 88 O GLN A 6 0.982 13.414 4.101 1.00 0.00 O ATOM 89 CB GLN A 6 1.871 11.634 2.017 1.00 0.00 C ATOM 90 CG GLN A 6 2.524 11.182 0.746 1.00 0.00 C ATOM 91 CD GLN A 6 2.884 12.337 -0.167 1.00 0.00 C ATOM 92 OE1 GLN A 6 3.959 12.898 -0.096 1.00 0.00 O ATOM 93 NE2 GLN A 6 1.992 12.673 -1.058 1.00 0.00 N ATOM 0 H GLN A 6 3.617 10.599 3.840 1.00 0.00 H new ATOM 0 HA GLN A 6 3.216 13.264 2.576 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.443 10.765 2.516 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.043 12.297 1.766 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.426 10.618 0.986 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.854 10.503 0.219 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.098 12.184 -1.094 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.189 13.425 -1.719 1.00 0.00 H new ATOM 102 N GLN A 7 2.331 12.081 5.306 1.00 0.00 N ATOM 103 CA GLN A 7 1.567 12.118 6.540 1.00 0.00 C ATOM 104 C GLN A 7 0.199 11.421 6.369 1.00 0.00 C ATOM 105 O GLN A 7 -0.746 11.652 7.114 1.00 0.00 O ATOM 106 CB GLN A 7 1.463 13.537 7.106 1.00 0.00 C ATOM 107 CG GLN A 7 2.808 14.105 7.526 1.00 0.00 C ATOM 108 CD GLN A 7 3.294 13.570 8.868 1.00 0.00 C ATOM 109 OE1 GLN A 7 3.026 14.151 9.908 1.00 0.00 O ATOM 110 NE2 GLN A 7 3.980 12.460 8.864 1.00 0.00 N ATOM 0 H GLN A 7 3.196 11.546 5.383 1.00 0.00 H new ATOM 0 HA GLN A 7 2.110 11.546 7.292 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.016 14.190 6.356 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.792 13.532 7.965 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.548 13.873 6.760 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.735 15.191 7.580 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.191 11.994 7.982 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.305 12.058 9.743 1.00 0.00 H new ATOM 119 N LEU A 8 0.162 10.512 5.419 1.00 0.00 N ATOM 120 CA LEU A 8 -0.993 9.725 5.119 1.00 0.00 C ATOM 121 C LEU A 8 -0.964 8.479 5.874 1.00 0.00 C ATOM 122 O LEU A 8 0.091 7.913 6.162 1.00 0.00 O ATOM 123 CB LEU A 8 -1.078 9.397 3.635 1.00 0.00 C ATOM 124 CG LEU A 8 -1.595 10.487 2.743 1.00 0.00 C ATOM 125 CD1 LEU A 8 -1.348 10.129 1.281 1.00 0.00 C ATOM 126 CD2 LEU A 8 -3.085 10.710 2.975 1.00 0.00 C ATOM 0 H LEU A 8 0.962 10.301 4.823 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.867 10.314 5.398 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.084 9.115 3.289 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.718 8.523 3.514 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.063 11.408 2.982 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.727 10.927 0.642 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.278 10.006 1.112 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.862 9.198 1.043 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.441 11.504 2.319 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.629 9.790 2.759 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.253 10.995 4.014 1.00 0.00 H new ATOM 138 N GLU A 9 -2.098 8.056 6.174 1.00 0.00 N ATOM 139 CA GLU A 9 -2.288 6.812 6.836 1.00 0.00 C ATOM 140 C GLU A 9 -2.138 5.775 5.759 1.00 0.00 C ATOM 141 O GLU A 9 -2.447 6.041 4.602 1.00 0.00 O ATOM 142 CB GLU A 9 -3.681 6.749 7.368 1.00 0.00 C ATOM 143 CG GLU A 9 -3.969 5.670 8.391 1.00 0.00 C ATOM 144 CD GLU A 9 -5.429 5.694 8.772 1.00 0.00 C ATOM 145 OE1 GLU A 9 -5.798 6.411 9.723 1.00 0.00 O ATOM 146 OE2 GLU A 9 -6.242 5.080 8.061 1.00 0.00 O ATOM 0 H GLU A 9 -2.962 8.559 5.972 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.589 6.670 7.660 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.919 7.714 7.815 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.361 6.611 6.527 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.707 4.693 7.984 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.351 5.823 9.276 1.00 0.00 H new ATOM 153 N SER A 10 -1.618 4.684 6.085 1.00 0.00 N ATOM 154 CA SER A 10 -1.476 3.637 5.185 1.00 0.00 C ATOM 155 C SER A 10 -2.679 2.729 5.262 1.00 0.00 C ATOM 156 O SER A 10 -3.303 2.617 6.311 1.00 0.00 O ATOM 157 CB SER A 10 -0.258 2.925 5.588 1.00 0.00 C ATOM 158 OG SER A 10 -0.390 2.409 6.910 1.00 0.00 O ATOM 0 H SER A 10 -1.264 4.482 7.020 1.00 0.00 H new ATOM 0 HA SER A 10 -1.403 3.988 4.156 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.060 2.110 4.892 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.597 3.600 5.539 1.00 0.00 H new ATOM 0 HG SER A 10 0.431 1.936 7.160 1.00 0.00 H new ATOM 164 N CYS A 11 -2.976 2.069 4.201 1.00 0.00 N ATOM 165 CA CYS A 11 -4.106 1.184 4.184 1.00 0.00 C ATOM 166 C CYS A 11 -3.815 0.105 3.165 1.00 0.00 C ATOM 167 O CYS A 11 -2.798 0.174 2.470 1.00 0.00 O ATOM 168 CB CYS A 11 -5.418 1.944 3.815 1.00 0.00 C ATOM 169 SG CYS A 11 -5.592 2.335 2.063 1.00 0.00 S ATOM 0 H CYS A 11 -2.456 2.119 3.325 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.259 0.754 5.174 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.271 1.341 4.126 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.458 2.871 4.386 1.00 0.00 H new ATOM 174 N ALA A 12 -4.656 -0.875 3.081 1.00 0.00 N ATOM 175 CA ALA A 12 -4.511 -1.903 2.098 1.00 0.00 C ATOM 176 C ALA A 12 -5.750 -1.887 1.258 1.00 0.00 C ATOM 177 O ALA A 12 -6.857 -1.869 1.803 1.00 0.00 O ATOM 178 CB ALA A 12 -4.323 -3.262 2.762 1.00 0.00 C ATOM 0 H ALA A 12 -5.465 -0.987 3.693 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.629 -1.726 1.483 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.215 -4.030 1.996 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.429 -3.242 3.385 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.191 -3.488 3.381 1.00 0.00 H new ATOM 184 N CYS A 13 -5.586 -1.820 -0.044 1.00 0.00 N ATOM 185 CA CYS A 13 -6.697 -1.807 -0.942 1.00 0.00 C ATOM 186 C CYS A 13 -7.514 -3.086 -0.800 1.00 0.00 C ATOM 187 O CYS A 13 -6.966 -4.167 -0.780 1.00 0.00 O ATOM 188 CB CYS A 13 -6.185 -1.559 -2.364 1.00 0.00 C ATOM 189 SG CYS A 13 -5.388 0.109 -2.570 1.00 0.00 S ATOM 0 H CYS A 13 -4.675 -1.773 -0.501 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.380 -0.993 -0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.465 -2.334 -2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.016 -1.647 -3.064 1.00 0.00 H new ATOM 194 N ASN A 14 -8.837 -2.915 -0.627 1.00 0.00 N ATOM 195 CA ASN A 14 -9.806 -4.030 -0.403 1.00 0.00 C ATOM 196 C ASN A 14 -9.738 -5.069 -1.519 1.00 0.00 C ATOM 197 O ASN A 14 -10.089 -6.227 -1.338 1.00 0.00 O ATOM 198 CB ASN A 14 -11.237 -3.463 -0.297 1.00 0.00 C ATOM 199 CG ASN A 14 -12.305 -4.513 0.046 1.00 0.00 C ATOM 200 OD1 ASN A 14 -12.571 -4.775 1.204 1.00 0.00 O ATOM 201 ND2 ASN A 14 -12.940 -5.085 -0.956 1.00 0.00 N ATOM 0 H ASN A 14 -9.278 -1.995 -0.637 1.00 0.00 H new ATOM 0 HA ASN A 14 -9.537 -4.527 0.529 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.252 -2.683 0.465 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -11.499 -2.989 -1.243 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -13.676 -5.767 -0.771 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -12.696 -4.846 -1.917 1.00 0.00 H new ATOM 208 N GLU A 15 -9.305 -4.635 -2.663 1.00 0.00 N ATOM 209 CA GLU A 15 -9.133 -5.483 -3.772 1.00 0.00 C ATOM 210 C GLU A 15 -7.855 -6.317 -3.517 1.00 0.00 C ATOM 211 O GLU A 15 -6.820 -5.752 -3.170 1.00 0.00 O ATOM 212 CB GLU A 15 -9.057 -4.618 -5.050 1.00 0.00 C ATOM 213 CG GLU A 15 -9.136 -5.363 -6.378 1.00 0.00 C ATOM 214 CD GLU A 15 -7.912 -6.164 -6.640 1.00 0.00 C ATOM 215 OE1 GLU A 15 -6.865 -5.551 -6.847 1.00 0.00 O ATOM 216 OE2 GLU A 15 -7.967 -7.392 -6.570 1.00 0.00 O ATOM 0 H GLU A 15 -9.060 -3.661 -2.842 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.966 -6.173 -3.911 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.867 -3.889 -5.018 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.123 -4.057 -5.028 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.006 -6.020 -6.374 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.281 -4.647 -7.187 1.00 0.00 H new ATOM 223 N THR A 16 -7.948 -7.630 -3.688 1.00 0.00 N ATOM 224 CA THR A 16 -6.865 -8.558 -3.391 1.00 0.00 C ATOM 225 C THR A 16 -5.540 -8.198 -4.056 1.00 0.00 C ATOM 226 O THR A 16 -4.518 -8.066 -3.369 1.00 0.00 O ATOM 227 CB THR A 16 -7.252 -9.997 -3.772 1.00 0.00 C ATOM 228 OG1 THR A 16 -8.410 -10.382 -3.012 1.00 0.00 O ATOM 229 CG2 THR A 16 -6.091 -10.966 -3.491 1.00 0.00 C ATOM 0 H THR A 16 -8.789 -8.086 -4.042 1.00 0.00 H new ATOM 0 HA THR A 16 -6.712 -8.482 -2.315 1.00 0.00 H new ATOM 0 HB THR A 16 -7.475 -10.039 -4.838 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.667 -11.298 -3.248 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.387 -11.978 -3.768 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.220 -10.670 -4.076 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.842 -10.938 -2.430 1.00 0.00 H new ATOM 237 N ASP A 17 -5.550 -7.981 -5.337 1.00 0.00 N ATOM 238 CA ASP A 17 -4.305 -7.762 -6.046 1.00 0.00 C ATOM 239 C ASP A 17 -3.724 -6.407 -5.640 1.00 0.00 C ATOM 240 O ASP A 17 -2.498 -6.203 -5.572 1.00 0.00 O ATOM 241 CB ASP A 17 -4.530 -7.785 -7.550 1.00 0.00 C ATOM 242 CG ASP A 17 -3.243 -7.709 -8.397 1.00 0.00 C ATOM 243 OD1 ASP A 17 -2.777 -6.590 -8.713 1.00 0.00 O ATOM 244 OD2 ASP A 17 -2.696 -8.767 -8.778 1.00 0.00 O ATOM 0 H ASP A 17 -6.390 -7.949 -5.915 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.610 -8.560 -5.786 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -5.066 -8.698 -7.809 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.176 -6.949 -7.820 1.00 0.00 H new ATOM 249 N ASN A 18 -4.602 -5.452 -5.366 1.00 0.00 N ATOM 250 CA ASN A 18 -4.178 -4.151 -4.957 1.00 0.00 C ATOM 251 C ASN A 18 -3.835 -4.069 -3.517 1.00 0.00 C ATOM 252 O ASN A 18 -3.293 -3.072 -3.072 1.00 0.00 O ATOM 253 CB ASN A 18 -5.104 -3.030 -5.398 1.00 0.00 C ATOM 254 CG ASN A 18 -4.932 -2.709 -6.875 1.00 0.00 C ATOM 255 OD1 ASN A 18 -4.117 -1.871 -7.246 1.00 0.00 O ATOM 256 ND2 ASN A 18 -5.607 -3.423 -7.728 1.00 0.00 N ATOM 0 H ASN A 18 -5.613 -5.570 -5.425 1.00 0.00 H new ATOM 0 HA ASN A 18 -3.248 -3.989 -5.501 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.138 -3.315 -5.205 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.903 -2.137 -4.805 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.464 -3.292 -8.729 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.279 -4.114 -7.395 1.00 0.00 H new ATOM 263 N SER A 19 -4.078 -5.126 -2.783 1.00 0.00 N ATOM 264 CA SER A 19 -3.652 -5.127 -1.394 1.00 0.00 C ATOM 265 C SER A 19 -2.160 -5.415 -1.299 1.00 0.00 C ATOM 266 O SER A 19 -1.584 -5.449 -0.230 1.00 0.00 O ATOM 267 CB SER A 19 -4.504 -6.033 -0.482 1.00 0.00 C ATOM 268 OG SER A 19 -4.529 -7.412 -0.869 1.00 0.00 O ATOM 0 H SER A 19 -4.551 -5.972 -3.102 1.00 0.00 H new ATOM 0 HA SER A 19 -3.826 -4.124 -1.003 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.124 -5.962 0.537 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.526 -5.654 -0.468 1.00 0.00 H new ATOM 0 HG SER A 19 -4.441 -7.480 -1.843 1.00 0.00 H new ATOM 274 N CYS A 20 -1.563 -5.606 -2.458 1.00 0.00 N ATOM 275 CA CYS A 20 -0.155 -5.773 -2.592 1.00 0.00 C ATOM 276 C CYS A 20 0.530 -4.518 -3.090 1.00 0.00 C ATOM 277 O CYS A 20 1.633 -4.557 -3.601 1.00 0.00 O ATOM 278 CB CYS A 20 0.160 -6.968 -3.445 1.00 0.00 C ATOM 279 SG CYS A 20 0.130 -8.484 -2.488 1.00 0.00 S ATOM 0 H CYS A 20 -2.066 -5.648 -3.344 1.00 0.00 H new ATOM 0 HA CYS A 20 0.249 -5.959 -1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.562 -7.036 -4.259 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.143 -6.843 -3.900 1.00 0.00 H new ATOM 284 N LYS A 21 -0.117 -3.398 -2.944 1.00 0.00 N ATOM 285 CA LYS A 21 0.506 -2.143 -3.186 1.00 0.00 C ATOM 286 C LYS A 21 0.336 -1.358 -1.995 1.00 0.00 C ATOM 287 O LYS A 21 -0.531 -1.633 -1.163 1.00 0.00 O ATOM 288 CB LYS A 21 -0.052 -1.385 -4.381 1.00 0.00 C ATOM 289 CG LYS A 21 0.086 -2.034 -5.757 1.00 0.00 C ATOM 290 CD LYS A 21 -1.055 -2.983 -6.021 1.00 0.00 C ATOM 291 CE LYS A 21 -1.001 -3.587 -7.408 1.00 0.00 C ATOM 292 NZ LYS A 21 -2.211 -4.378 -7.669 1.00 0.00 N ATOM 0 H LYS A 21 -1.093 -3.336 -2.653 1.00 0.00 H new ATOM 0 HA LYS A 21 1.553 -2.327 -3.428 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.111 -1.204 -4.199 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.436 -0.411 -4.419 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.108 -1.263 -6.527 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.032 -2.571 -5.817 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.037 -3.782 -5.280 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.999 -2.453 -5.896 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.908 -2.796 -8.153 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.118 -4.219 -7.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.984 -5.154 -8.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.568 -4.771 -6.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.939 -3.769 -8.095 1.00 0.00 H new ATOM 306 N VAL A 22 1.164 -0.422 -1.885 1.00 0.00 N ATOM 307 CA VAL A 22 1.141 0.417 -0.804 1.00 0.00 C ATOM 308 C VAL A 22 0.068 1.416 -1.000 1.00 0.00 C ATOM 309 O VAL A 22 0.173 2.296 -1.820 1.00 0.00 O ATOM 310 CB VAL A 22 2.484 1.073 -0.604 1.00 0.00 C ATOM 311 CG1 VAL A 22 2.387 2.036 0.573 1.00 0.00 C ATOM 312 CG2 VAL A 22 3.540 -0.042 -0.407 1.00 0.00 C ATOM 0 H VAL A 22 1.894 -0.218 -2.567 1.00 0.00 H new ATOM 0 HA VAL A 22 0.932 -0.153 0.101 1.00 0.00 H new ATOM 0 HB VAL A 22 2.791 1.662 -1.468 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.352 2.518 0.729 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.633 2.794 0.362 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.107 1.486 1.471 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.522 0.408 -0.260 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.280 -0.639 0.467 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.563 -0.682 -1.289 1.00 0.00 H new ATOM 322 N CYS A 23 -0.979 1.195 -0.339 1.00 0.00 N ATOM 323 CA CYS A 23 -2.088 2.095 -0.385 1.00 0.00 C ATOM 324 C CYS A 23 -2.058 3.016 0.838 1.00 0.00 C ATOM 325 O CYS A 23 -1.384 2.733 1.854 1.00 0.00 O ATOM 326 CB CYS A 23 -3.424 1.353 -0.479 1.00 0.00 C ATOM 327 SG CYS A 23 -3.511 -0.017 -1.732 1.00 0.00 S ATOM 0 H CYS A 23 -1.116 0.383 0.263 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.998 2.698 -1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.655 0.937 0.501 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.204 2.079 -0.709 1.00 0.00 H new ATOM 332 N CYS A 24 -2.772 4.088 0.744 1.00 0.00 N ATOM 333 CA CYS A 24 -2.806 5.115 1.715 1.00 0.00 C ATOM 334 C CYS A 24 -4.233 5.497 1.882 1.00 0.00 C ATOM 335 O CYS A 24 -5.043 5.254 0.980 1.00 0.00 O ATOM 336 CB CYS A 24 -1.961 6.288 1.235 1.00 0.00 C ATOM 337 SG CYS A 24 -0.267 5.774 0.843 1.00 0.00 S ATOM 0 H CYS A 24 -3.377 4.275 -0.056 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.396 4.792 2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.421 6.731 0.352 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.939 7.060 2.004 1.00 0.00 H new ATOM 342 N ARG A 25 -4.557 6.077 2.979 1.00 0.00 N ATOM 343 CA ARG A 25 -5.908 6.293 3.293 1.00 0.00 C ATOM 344 C ARG A 25 -6.154 7.764 3.271 1.00 0.00 C ATOM 345 O ARG A 25 -5.479 8.526 3.966 1.00 0.00 O ATOM 346 CB ARG A 25 -6.180 5.656 4.639 1.00 0.00 C ATOM 347 CG ARG A 25 -7.618 5.307 4.892 1.00 0.00 C ATOM 348 CD ARG A 25 -8.377 6.451 5.536 1.00 0.00 C ATOM 349 NE ARG A 25 -7.824 6.814 6.844 1.00 0.00 N ATOM 350 CZ ARG A 25 -8.017 7.970 7.484 1.00 0.00 C ATOM 351 NH1 ARG A 25 -8.653 8.983 6.876 1.00 0.00 N ATOM 352 NH2 ARG A 25 -7.515 8.137 8.704 1.00 0.00 N ATOM 0 H ARG A 25 -3.892 6.411 3.677 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.590 5.839 2.574 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.581 4.750 4.724 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.843 6.336 5.422 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.097 5.039 3.950 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.670 4.430 5.537 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.349 7.319 4.878 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.424 6.171 5.651 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.238 6.120 7.308 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.992 8.872 5.920 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.798 9.864 7.370 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.986 7.385 9.145 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.659 9.017 9.198 1.00 0.00 H new ATOM 366 N ASP A 26 -7.088 8.166 2.463 1.00 0.00 N ATOM 367 CA ASP A 26 -7.317 9.540 2.232 1.00 0.00 C ATOM 368 C ASP A 26 -8.339 10.081 3.208 1.00 0.00 C ATOM 369 O ASP A 26 -8.804 9.391 4.126 1.00 0.00 O ATOM 370 CB ASP A 26 -7.752 9.804 0.757 1.00 0.00 C ATOM 371 CG ASP A 26 -9.250 9.687 0.515 1.00 0.00 C ATOM 372 OD1 ASP A 26 -9.776 8.593 0.510 1.00 0.00 O ATOM 373 OD2 ASP A 26 -9.924 10.730 0.361 1.00 0.00 O ATOM 0 H ASP A 26 -7.708 7.540 1.949 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.378 10.069 2.394 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.426 10.803 0.468 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.235 9.099 0.106 1.00 0.00 H new ATOM 378 N LEU A 27 -8.665 11.286 2.972 1.00 0.00 N ATOM 379 CA LEU A 27 -9.543 12.119 3.750 1.00 0.00 C ATOM 380 C LEU A 27 -10.888 11.491 3.917 1.00 0.00 C ATOM 381 O LEU A 27 -11.370 11.304 5.026 1.00 0.00 O ATOM 382 CB LEU A 27 -9.760 13.413 3.022 1.00 0.00 C ATOM 383 CG LEU A 27 -8.539 14.098 2.466 1.00 0.00 C ATOM 384 CD1 LEU A 27 -8.995 15.107 1.459 1.00 0.00 C ATOM 385 CD2 LEU A 27 -7.742 14.753 3.576 1.00 0.00 C ATOM 0 H LEU A 27 -8.300 11.779 2.157 1.00 0.00 H new ATOM 0 HA LEU A 27 -9.079 12.265 4.725 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -10.449 13.227 2.198 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.257 14.105 3.702 1.00 0.00 H new ATOM 0 HG LEU A 27 -7.882 13.371 1.988 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.129 15.619 1.039 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.541 14.604 0.661 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.648 15.834 1.942 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.864 15.242 3.154 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.362 15.493 4.081 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.425 13.995 4.293 1.00 0.00 H new ATOM 397 N SER A 28 -11.456 11.128 2.799 1.00 0.00 N ATOM 398 CA SER A 28 -12.777 10.597 2.746 1.00 0.00 C ATOM 399 C SER A 28 -12.742 9.106 3.044 1.00 0.00 C ATOM 400 O SER A 28 -13.749 8.403 2.946 1.00 0.00 O ATOM 401 CB SER A 28 -13.420 10.918 1.391 1.00 0.00 C ATOM 402 OG SER A 28 -14.743 10.415 1.281 1.00 0.00 O ATOM 0 H SER A 28 -11.001 11.197 1.889 1.00 0.00 H new ATOM 0 HA SER A 28 -13.400 11.064 3.509 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.433 11.998 1.246 1.00 0.00 H new ATOM 0 HB3 SER A 28 -12.808 10.497 0.594 1.00 0.00 H new ATOM 0 HG SER A 28 -14.841 9.624 1.851 1.00 0.00 H new ATOM 408 N GLY A 29 -11.570 8.659 3.408 1.00 0.00 N ATOM 409 CA GLY A 29 -11.357 7.338 3.844 1.00 0.00 C ATOM 410 C GLY A 29 -11.420 6.247 2.788 1.00 0.00 C ATOM 411 O GLY A 29 -12.048 5.216 2.997 1.00 0.00 O ATOM 0 H GLY A 29 -10.726 9.232 3.403 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.378 7.292 4.321 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.097 7.111 4.611 1.00 0.00 H new ATOM 415 N ARG A 30 -10.786 6.458 1.672 1.00 0.00 N ATOM 416 CA ARG A 30 -10.663 5.422 0.675 1.00 0.00 C ATOM 417 C ARG A 30 -9.215 5.000 0.609 1.00 0.00 C ATOM 418 O ARG A 30 -8.344 5.636 1.227 1.00 0.00 O ATOM 419 CB ARG A 30 -11.106 5.861 -0.747 1.00 0.00 C ATOM 420 CG ARG A 30 -12.591 6.174 -0.959 1.00 0.00 C ATOM 421 CD ARG A 30 -13.027 7.464 -0.290 1.00 0.00 C ATOM 422 NE ARG A 30 -12.174 8.599 -0.685 1.00 0.00 N ATOM 423 CZ ARG A 30 -12.512 9.596 -1.512 1.00 0.00 C ATOM 424 NH1 ARG A 30 -13.663 9.554 -2.197 1.00 0.00 N ATOM 425 NH2 ARG A 30 -11.701 10.643 -1.632 1.00 0.00 N ATOM 0 H ARG A 30 -10.342 7.342 1.424 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.325 4.611 0.977 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.533 6.747 -1.019 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.825 5.073 -1.445 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -12.794 6.239 -2.028 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -13.189 5.350 -0.571 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -14.063 7.678 -0.553 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.992 7.342 0.793 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.234 8.628 -0.290 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.291 8.757 -2.091 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.911 10.319 -2.825 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.833 10.680 -1.097 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.947 11.409 -2.259 1.00 0.00 H new ATOM 439 N CYS A 31 -8.960 3.955 -0.122 1.00 0.00 N ATOM 440 CA CYS A 31 -7.626 3.495 -0.336 1.00 0.00 C ATOM 441 C CYS A 31 -7.108 3.943 -1.657 1.00 0.00 C ATOM 442 O CYS A 31 -7.648 3.597 -2.706 1.00 0.00 O ATOM 443 CB CYS A 31 -7.503 1.989 -0.185 1.00 0.00 C ATOM 444 SG CYS A 31 -7.353 1.468 1.535 1.00 0.00 S ATOM 0 H CYS A 31 -9.677 3.398 -0.587 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.009 3.944 0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.376 1.512 -0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.632 1.643 -0.742 1.00 0.00 H new ATOM 449 N VAL A 32 -6.097 4.738 -1.594 1.00 0.00 N ATOM 450 CA VAL A 32 -5.437 5.237 -2.718 1.00 0.00 C ATOM 451 C VAL A 32 -4.036 4.712 -2.765 1.00 0.00 C ATOM 452 O VAL A 32 -3.396 4.617 -1.746 1.00 0.00 O ATOM 453 CB VAL A 32 -5.442 6.782 -2.818 1.00 0.00 C ATOM 454 CG1 VAL A 32 -6.738 7.236 -3.444 1.00 0.00 C ATOM 455 CG2 VAL A 32 -5.261 7.429 -1.434 1.00 0.00 C ATOM 0 H VAL A 32 -5.701 5.064 -0.712 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.998 4.884 -3.583 1.00 0.00 H new ATOM 0 HB VAL A 32 -4.605 7.096 -3.441 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.746 8.324 -3.516 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -6.831 6.805 -4.441 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.575 6.907 -2.827 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.269 8.514 -1.536 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.076 7.120 -0.779 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -4.310 7.111 -1.005 1.00 0.00 H new ATOM 465 N PRO A 33 -3.568 4.315 -3.930 1.00 0.00 N ATOM 466 CA PRO A 33 -2.197 3.823 -4.096 1.00 0.00 C ATOM 467 C PRO A 33 -1.183 4.932 -3.793 1.00 0.00 C ATOM 468 O PRO A 33 -1.316 6.049 -4.312 1.00 0.00 O ATOM 469 CB PRO A 33 -2.136 3.430 -5.585 1.00 0.00 C ATOM 470 CG PRO A 33 -3.257 4.180 -6.234 1.00 0.00 C ATOM 471 CD PRO A 33 -4.329 4.308 -5.192 1.00 0.00 C ATOM 0 HA PRO A 33 -1.957 2.999 -3.424 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -1.176 3.699 -6.024 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -2.255 2.354 -5.714 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.925 5.161 -6.574 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.627 3.647 -7.110 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -4.908 5.223 -5.319 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -5.033 3.477 -5.234 1.00 0.00 H new ATOM 479 N TYR A 34 -0.216 4.646 -2.920 1.00 0.00 N ATOM 480 CA TYR A 34 0.808 5.612 -2.569 1.00 0.00 C ATOM 481 C TYR A 34 1.596 6.140 -3.722 1.00 0.00 C ATOM 482 O TYR A 34 1.983 5.417 -4.653 1.00 0.00 O ATOM 483 CB TYR A 34 1.773 5.055 -1.515 1.00 0.00 C ATOM 484 CG TYR A 34 3.171 5.689 -1.469 1.00 0.00 C ATOM 485 CD1 TYR A 34 3.453 6.868 -0.780 1.00 0.00 C ATOM 486 CD2 TYR A 34 4.223 5.070 -2.095 1.00 0.00 C ATOM 487 CE1 TYR A 34 4.682 7.357 -0.730 1.00 0.00 C ATOM 488 CE2 TYR A 34 5.474 5.590 -2.049 1.00 0.00 C ATOM 489 CZ TYR A 34 5.706 6.725 -1.360 1.00 0.00 C ATOM 490 OH TYR A 34 6.969 7.249 -1.314 1.00 0.00 O ATOM 0 H TYR A 34 -0.127 3.748 -2.445 1.00 0.00 H new ATOM 0 HA TYR A 34 0.246 6.453 -2.162 1.00 0.00 H new ATOM 0 HB2 TYR A 34 1.312 5.171 -0.534 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.888 3.985 -1.688 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.653 7.392 -0.278 1.00 0.00 H new ATOM 0 HD2 TYR A 34 4.051 4.151 -2.635 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.873 8.268 -0.182 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.284 5.095 -2.564 1.00 0.00 H new ATOM 0 HH TYR A 34 7.188 7.652 -2.180 1.00 0.00 H new ATOM 500 N VAL A 35 1.800 7.405 -3.639 1.00 0.00 N ATOM 501 CA VAL A 35 2.705 8.108 -4.377 1.00 0.00 C ATOM 502 C VAL A 35 2.961 9.245 -3.484 1.00 0.00 C ATOM 503 O VAL A 35 2.044 9.708 -2.781 1.00 0.00 O ATOM 504 CB VAL A 35 2.191 8.737 -5.657 1.00 0.00 C ATOM 505 CG1 VAL A 35 3.152 8.532 -6.790 1.00 0.00 C ATOM 506 CG2 VAL A 35 0.754 8.382 -5.994 1.00 0.00 C ATOM 0 H VAL A 35 1.279 7.995 -2.990 1.00 0.00 H new ATOM 0 HA VAL A 35 3.518 7.447 -4.677 1.00 0.00 H new ATOM 0 HB VAL A 35 2.146 9.811 -5.475 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.754 8.995 -7.693 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.110 8.987 -6.541 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.291 7.464 -6.961 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.466 8.873 -6.924 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.664 7.302 -6.111 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.099 8.716 -5.190 1.00 0.00 H new ATOM 516 N ASP A 36 4.119 9.650 -3.438 1.00 0.00 N ATOM 517 CA ASP A 36 4.474 10.748 -2.668 1.00 0.00 C ATOM 518 C ASP A 36 4.784 11.834 -3.528 1.00 0.00 C ATOM 519 O ASP A 36 4.496 11.810 -4.723 1.00 0.00 O ATOM 520 CB ASP A 36 5.578 10.371 -1.758 1.00 0.00 C ATOM 521 CG ASP A 36 6.848 10.147 -2.510 1.00 0.00 C ATOM 522 OD1 ASP A 36 6.991 9.115 -3.180 1.00 0.00 O ATOM 523 OD2 ASP A 36 7.699 11.006 -2.495 1.00 0.00 O ATOM 0 H ASP A 36 4.893 9.224 -3.948 1.00 0.00 H new ATOM 0 HA ASP A 36 3.650 11.075 -2.034 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.725 11.156 -1.017 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.310 9.465 -1.214 1.00 0.00 H new ATOM 528 N ALA A 37 5.317 12.791 -2.942 1.00 0.00 N ATOM 529 CA ALA A 37 5.538 13.989 -3.547 1.00 0.00 C ATOM 530 C ALA A 37 6.608 13.891 -4.649 1.00 0.00 C ATOM 531 O ALA A 37 6.641 14.694 -5.581 1.00 0.00 O ATOM 532 CB ALA A 37 5.854 14.943 -2.487 1.00 0.00 C ATOM 0 H ALA A 37 5.627 12.754 -1.971 1.00 0.00 H new ATOM 0 HA ALA A 37 4.654 14.333 -4.084 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.040 15.924 -2.924 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.015 15.008 -1.794 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.743 14.610 -1.951 1.00 0.00 H new ATOM 538 N GLU A 38 7.451 12.879 -4.532 1.00 0.00 N ATOM 539 CA GLU A 38 8.423 12.557 -5.488 1.00 0.00 C ATOM 540 C GLU A 38 7.828 11.678 -6.586 1.00 0.00 C ATOM 541 O GLU A 38 8.529 11.336 -7.537 1.00 0.00 O ATOM 542 CB GLU A 38 9.564 11.816 -4.846 1.00 0.00 C ATOM 543 CG GLU A 38 10.444 12.624 -3.906 1.00 0.00 C ATOM 544 CD GLU A 38 11.599 11.793 -3.383 1.00 0.00 C ATOM 545 OE1 GLU A 38 11.441 11.138 -2.320 1.00 0.00 O ATOM 546 OE2 GLU A 38 12.637 11.741 -4.040 1.00 0.00 O ATOM 0 H GLU A 38 7.453 12.253 -3.727 1.00 0.00 H new ATOM 0 HA GLU A 38 8.784 13.489 -5.922 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.155 10.971 -4.291 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.193 11.405 -5.636 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.830 13.499 -4.428 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.848 12.989 -3.070 1.00 0.00 H new ATOM 553 N GLN A 39 6.525 11.284 -6.430 1.00 0.00 N ATOM 554 CA GLN A 39 5.822 10.490 -7.353 1.00 0.00 C ATOM 555 C GLN A 39 6.377 9.074 -7.395 1.00 0.00 C ATOM 556 O GLN A 39 6.297 8.381 -8.406 1.00 0.00 O ATOM 557 CB GLN A 39 5.811 11.182 -8.671 1.00 0.00 C ATOM 558 CG GLN A 39 4.957 12.434 -8.667 1.00 0.00 C ATOM 559 CD GLN A 39 5.092 13.243 -9.933 1.00 0.00 C ATOM 560 OE1 GLN A 39 4.361 13.053 -10.894 1.00 0.00 O ATOM 561 NE2 GLN A 39 6.030 14.156 -9.944 1.00 0.00 N ATOM 0 H GLN A 39 5.966 11.545 -5.618 1.00 0.00 H new ATOM 0 HA GLN A 39 4.784 10.370 -7.043 1.00 0.00 H new ATOM 0 HB2 GLN A 39 6.832 11.445 -8.947 1.00 0.00 H new ATOM 0 HB3 GLN A 39 5.440 10.497 -9.433 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.912 12.154 -8.531 1.00 0.00 H new ATOM 0 HG3 GLN A 39 5.235 13.054 -7.815 1.00 0.00 H new ATOM 0 HE21 GLN A 39 6.623 14.288 -9.124 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.168 14.735 -10.772 1.00 0.00 H new ATOM 570 N LYS A 40 6.879 8.620 -6.245 1.00 0.00 N ATOM 571 CA LYS A 40 7.347 7.284 -6.128 1.00 0.00 C ATOM 572 C LYS A 40 6.197 6.437 -5.767 1.00 0.00 C ATOM 573 O LYS A 40 5.333 6.851 -5.007 1.00 0.00 O ATOM 574 CB LYS A 40 8.357 7.146 -5.029 1.00 0.00 C ATOM 575 CG LYS A 40 9.486 8.105 -5.133 1.00 0.00 C ATOM 576 CD LYS A 40 10.598 7.830 -4.098 1.00 0.00 C ATOM 577 CE LYS A 40 10.120 7.883 -2.628 1.00 0.00 C ATOM 578 NZ LYS A 40 9.709 9.233 -2.181 1.00 0.00 N ATOM 0 H LYS A 40 6.962 9.177 -5.395 1.00 0.00 H new ATOM 0 HA LYS A 40 7.807 6.995 -7.073 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.859 7.287 -4.070 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.753 6.130 -5.036 1.00 0.00 H new ATOM 0 HG2 LYS A 40 9.909 8.055 -6.136 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.110 9.119 -4.996 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.027 6.847 -4.294 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.396 8.559 -4.236 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.281 7.198 -2.504 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.922 7.525 -1.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.230 9.163 -1.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 10.549 9.839 -2.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.058 9.647 -2.879 1.00 0.00 H new ATOM 592 N ASN A 41 6.189 5.290 -6.278 1.00 0.00 N ATOM 593 CA ASN A 41 5.153 4.363 -6.002 1.00 0.00 C ATOM 594 C ASN A 41 5.797 3.176 -5.320 1.00 0.00 C ATOM 595 O ASN A 41 7.028 3.129 -5.203 1.00 0.00 O ATOM 596 CB ASN A 41 4.503 3.965 -7.308 1.00 0.00 C ATOM 597 CG ASN A 41 3.251 3.087 -7.178 1.00 0.00 C ATOM 598 OD1 ASN A 41 3.326 1.866 -7.234 1.00 0.00 O ATOM 599 ND2 ASN A 41 2.122 3.691 -6.934 1.00 0.00 N ATOM 0 H ASN A 41 6.907 4.944 -6.914 1.00 0.00 H new ATOM 0 HA ASN A 41 4.381 4.781 -5.356 1.00 0.00 H new ATOM 0 HB2 ASN A 41 4.236 4.871 -7.853 1.00 0.00 H new ATOM 0 HB3 ASN A 41 5.238 3.434 -7.913 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.273 3.145 -6.784 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.087 4.710 -6.893 1.00 0.00 H new ATOM 606 N LEU A 42 5.009 2.224 -4.928 1.00 0.00 N ATOM 607 CA LEU A 42 5.471 1.097 -4.157 1.00 0.00 C ATOM 608 C LEU A 42 4.569 -0.090 -4.290 1.00 0.00 C ATOM 609 O LEU A 42 3.360 -0.030 -3.985 1.00 0.00 O ATOM 610 CB LEU A 42 5.537 1.434 -2.694 1.00 0.00 C ATOM 611 CG LEU A 42 6.689 2.258 -2.195 1.00 0.00 C ATOM 612 CD1 LEU A 42 6.331 2.754 -0.831 1.00 0.00 C ATOM 613 CD2 LEU A 42 7.965 1.432 -2.145 1.00 0.00 C ATOM 0 H LEU A 42 4.010 2.202 -5.134 1.00 0.00 H new ATOM 0 HA LEU A 42 6.459 0.858 -4.550 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.618 1.959 -2.434 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.536 0.496 -2.138 1.00 0.00 H new ATOM 0 HG LEU A 42 6.873 3.094 -2.869 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.148 3.358 -0.437 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.427 3.360 -0.890 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.156 1.905 -0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 42 8.785 2.051 -1.781 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.824 0.585 -1.474 1.00 0.00 H new ATOM 0 HD23 LEU A 42 8.202 1.068 -3.145 1.00 0.00 H new ATOM 625 N PHE A 43 5.138 -1.153 -4.719 1.00 0.00 N ATOM 626 CA PHE A 43 4.507 -2.372 -4.766 1.00 0.00 C ATOM 627 C PHE A 43 4.957 -3.103 -3.499 1.00 0.00 C ATOM 628 O PHE A 43 6.172 -3.210 -3.263 1.00 0.00 O ATOM 629 CB PHE A 43 4.989 -3.104 -6.006 1.00 0.00 C ATOM 630 CG PHE A 43 4.014 -4.088 -6.576 1.00 0.00 C ATOM 631 CD1 PHE A 43 3.683 -5.243 -5.899 1.00 0.00 C ATOM 632 CD2 PHE A 43 3.430 -3.849 -7.809 1.00 0.00 C ATOM 633 CE1 PHE A 43 2.791 -6.138 -6.436 1.00 0.00 C ATOM 634 CE2 PHE A 43 2.537 -4.743 -8.353 1.00 0.00 C ATOM 635 CZ PHE A 43 2.215 -5.889 -7.666 1.00 0.00 C ATOM 0 H PHE A 43 6.100 -1.175 -5.057 1.00 0.00 H new ATOM 0 HA PHE A 43 3.420 -2.299 -4.812 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.231 -2.369 -6.773 1.00 0.00 H new ATOM 0 HB3 PHE A 43 5.913 -3.629 -5.764 1.00 0.00 H new ATOM 0 HD1 PHE A 43 4.130 -5.445 -4.937 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.679 -2.949 -8.351 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.539 -7.038 -5.895 1.00 0.00 H new ATOM 0 HE2 PHE A 43 2.091 -4.545 -9.316 1.00 0.00 H new ATOM 0 HZ PHE A 43 1.513 -6.593 -8.087 1.00 0.00 H new ATOM 645 N LEU A 44 4.022 -3.549 -2.670 1.00 0.00 N ATOM 646 CA LEU A 44 4.350 -4.234 -1.455 1.00 0.00 C ATOM 647 C LEU A 44 5.182 -5.503 -1.743 1.00 0.00 C ATOM 648 O LEU A 44 5.149 -6.050 -2.861 1.00 0.00 O ATOM 649 CB LEU A 44 3.105 -4.619 -0.639 1.00 0.00 C ATOM 650 CG LEU A 44 2.462 -3.516 0.206 1.00 0.00 C ATOM 651 CD1 LEU A 44 1.157 -4.008 0.802 1.00 0.00 C ATOM 652 CD2 LEU A 44 3.405 -3.099 1.330 1.00 0.00 C ATOM 0 H LEU A 44 3.021 -3.440 -2.832 1.00 0.00 H new ATOM 0 HA LEU A 44 4.939 -3.534 -0.862 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.352 -5.000 -1.329 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.375 -5.441 0.024 1.00 0.00 H new ATOM 0 HG LEU A 44 2.264 -2.658 -0.437 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.709 -3.215 1.401 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.474 -4.288 0.000 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.350 -4.875 1.434 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.938 -2.314 1.925 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.616 -3.959 1.966 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.336 -2.726 0.904 1.00 0.00 H new ATOM 664 N ARG A 45 5.971 -5.937 -0.790 1.00 0.00 N ATOM 665 CA ARG A 45 6.747 -7.129 -0.943 1.00 0.00 C ATOM 666 C ARG A 45 6.036 -8.333 -0.349 1.00 0.00 C ATOM 667 O ARG A 45 5.071 -8.181 0.386 1.00 0.00 O ATOM 668 CB ARG A 45 8.124 -6.933 -0.359 1.00 0.00 C ATOM 669 CG ARG A 45 9.281 -6.806 -1.394 1.00 0.00 C ATOM 670 CD ARG A 45 9.139 -5.637 -2.406 1.00 0.00 C ATOM 671 NE ARG A 45 7.972 -5.785 -3.299 1.00 0.00 N ATOM 672 CZ ARG A 45 7.984 -6.059 -4.611 1.00 0.00 C ATOM 673 NH1 ARG A 45 9.140 -6.177 -5.279 1.00 0.00 N ATOM 674 NH2 ARG A 45 6.823 -6.209 -5.244 1.00 0.00 N ATOM 0 H ARG A 45 6.088 -5.470 0.109 1.00 0.00 H new ATOM 0 HA ARG A 45 6.864 -7.334 -2.007 1.00 0.00 H new ATOM 0 HB2 ARG A 45 8.113 -6.035 0.259 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.342 -7.772 0.302 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.219 -6.684 -0.853 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.353 -7.740 -1.951 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.054 -4.698 -1.859 1.00 0.00 H new ATOM 0 HD3 ARG A 45 10.045 -5.573 -3.009 1.00 0.00 H new ATOM 0 HE ARG A 45 7.055 -5.665 -2.869 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.027 -6.058 -4.789 1.00 0.00 H new ATOM 0 HH12 ARG A 45 9.133 -6.386 -6.277 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.946 -6.115 -4.731 1.00 0.00 H new ATOM 0 HH22 ARG A 45 6.810 -6.418 -6.242 1.00 0.00 H new ATOM 688 N LYS A 46 6.553 -9.516 -0.620 1.00 0.00 N ATOM 689 CA LYS A 46 5.857 -10.739 -0.246 1.00 0.00 C ATOM 690 C LYS A 46 5.955 -11.084 1.241 1.00 0.00 C ATOM 691 O LYS A 46 6.862 -10.607 1.970 1.00 0.00 O ATOM 692 CB LYS A 46 6.262 -11.941 -1.119 1.00 0.00 C ATOM 693 CG LYS A 46 7.689 -12.435 -0.952 1.00 0.00 C ATOM 694 CD LYS A 46 8.019 -13.643 -1.865 1.00 0.00 C ATOM 695 CE LYS A 46 7.247 -14.954 -1.522 1.00 0.00 C ATOM 696 NZ LYS A 46 5.797 -14.915 -1.837 1.00 0.00 N ATOM 0 H LYS A 46 7.445 -9.659 -1.094 1.00 0.00 H new ATOM 0 HA LYS A 46 4.806 -10.522 -0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.585 -12.767 -0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.112 -11.672 -2.165 1.00 0.00 H new ATOM 0 HG2 LYS A 46 8.379 -11.620 -1.173 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.851 -12.717 0.088 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.801 -13.370 -2.898 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.089 -13.843 -1.807 1.00 0.00 H new ATOM 0 HE2 LYS A 46 7.702 -15.782 -2.066 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.370 -15.165 -0.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 5.445 -15.884 -1.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 5.283 -14.467 -1.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.645 -14.366 -2.707 1.00 0.00 H new ATOM 710 N GLY A 47 4.983 -11.868 1.679 1.00 0.00 N ATOM 711 CA GLY A 47 4.896 -12.361 3.028 1.00 0.00 C ATOM 712 C GLY A 47 4.554 -11.262 3.978 1.00 0.00 C ATOM 713 O GLY A 47 5.152 -11.133 5.056 1.00 0.00 O ATOM 0 H GLY A 47 4.217 -12.182 1.084 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.140 -13.144 3.085 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.845 -12.813 3.316 1.00 0.00 H new ATOM 717 N LYS A 48 3.699 -10.390 3.523 1.00 0.00 N ATOM 718 CA LYS A 48 3.180 -9.314 4.312 1.00 0.00 C ATOM 719 C LYS A 48 1.671 -9.469 4.328 1.00 0.00 C ATOM 720 O LYS A 48 1.159 -10.115 3.463 1.00 0.00 O ATOM 721 CB LYS A 48 3.599 -8.028 3.634 1.00 0.00 C ATOM 722 CG LYS A 48 5.117 -7.849 3.563 1.00 0.00 C ATOM 723 CD LYS A 48 5.755 -7.778 4.946 1.00 0.00 C ATOM 724 CE LYS A 48 7.231 -8.141 4.893 1.00 0.00 C ATOM 725 NZ LYS A 48 7.430 -9.562 4.461 1.00 0.00 N ATOM 0 H LYS A 48 3.336 -10.410 2.570 1.00 0.00 H new ATOM 0 HA LYS A 48 3.549 -9.310 5.338 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.190 -8.008 2.624 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.165 -7.184 4.171 1.00 0.00 H new ATOM 0 HG2 LYS A 48 5.553 -8.678 3.006 1.00 0.00 H new ATOM 0 HG3 LYS A 48 5.348 -6.938 3.011 1.00 0.00 H new ATOM 0 HD2 LYS A 48 5.640 -6.772 5.351 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.236 -8.456 5.624 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.747 -7.474 4.202 1.00 0.00 H new ATOM 0 HE3 LYS A 48 7.679 -7.992 5.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 8.348 -9.905 4.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 6.668 -10.153 4.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.412 -9.615 3.422 1.00 0.00 H new ATOM 739 N PRO A 49 0.947 -8.939 5.305 1.00 0.00 N ATOM 740 CA PRO A 49 -0.518 -9.104 5.360 1.00 0.00 C ATOM 741 C PRO A 49 -1.244 -8.362 4.225 1.00 0.00 C ATOM 742 O PRO A 49 -1.003 -7.178 3.993 1.00 0.00 O ATOM 743 CB PRO A 49 -0.903 -8.498 6.724 1.00 0.00 C ATOM 744 CG PRO A 49 0.383 -8.352 7.470 1.00 0.00 C ATOM 745 CD PRO A 49 1.443 -8.144 6.435 1.00 0.00 C ATOM 0 HA PRO A 49 -0.805 -10.149 5.244 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -1.397 -7.534 6.600 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -1.597 -9.146 7.260 1.00 0.00 H new ATOM 0 HG2 PRO A 49 0.340 -7.508 8.159 1.00 0.00 H new ATOM 0 HG3 PRO A 49 0.590 -9.240 8.067 1.00 0.00 H new ATOM 0 HD2 PRO A 49 1.553 -7.092 6.173 1.00 0.00 H new ATOM 0 HD3 PRO A 49 2.418 -8.491 6.778 1.00 0.00 H new ATOM 753 N CYS A 50 -2.101 -9.068 3.520 1.00 0.00 N ATOM 754 CA CYS A 50 -2.909 -8.486 2.494 1.00 0.00 C ATOM 755 C CYS A 50 -4.368 -8.806 2.829 1.00 0.00 C ATOM 756 O CYS A 50 -4.669 -9.127 3.976 1.00 0.00 O ATOM 757 CB CYS A 50 -2.524 -9.009 1.079 1.00 0.00 C ATOM 758 SG CYS A 50 -3.049 -10.725 0.675 1.00 0.00 S ATOM 0 H CYS A 50 -2.251 -10.068 3.651 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.750 -7.408 2.463 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.953 -8.336 0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.441 -8.949 0.975 1.00 0.00 H new ATOM 763 N THR A 51 -5.246 -8.705 1.858 1.00 0.00 N ATOM 764 CA THR A 51 -6.661 -8.993 2.032 1.00 0.00 C ATOM 765 C THR A 51 -6.928 -10.426 2.474 1.00 0.00 C ATOM 766 O THR A 51 -7.367 -10.693 3.586 1.00 0.00 O ATOM 767 CB THR A 51 -7.373 -8.782 0.693 1.00 0.00 C ATOM 768 OG1 THR A 51 -6.543 -9.308 -0.372 1.00 0.00 O ATOM 769 CG2 THR A 51 -7.626 -7.342 0.451 1.00 0.00 C ATOM 0 H THR A 51 -5.000 -8.417 0.911 1.00 0.00 H new ATOM 0 HA THR A 51 -7.029 -8.324 2.810 1.00 0.00 H new ATOM 0 HB THR A 51 -8.331 -9.302 0.719 1.00 0.00 H new ATOM 0 HG1 THR A 51 -5.846 -8.656 -0.596 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.133 -7.217 -0.506 1.00 0.00 H new ATOM 0 HG22 THR A 51 -8.254 -6.944 1.248 1.00 0.00 H new ATOM 0 HG23 THR A 51 -6.678 -6.804 0.433 1.00 0.00 H new ATOM 777 N VAL A 52 -6.659 -11.316 1.573 1.00 0.00 N ATOM 778 CA VAL A 52 -6.972 -12.723 1.736 1.00 0.00 C ATOM 779 C VAL A 52 -5.933 -13.523 2.531 1.00 0.00 C ATOM 780 O VAL A 52 -6.225 -14.626 2.979 1.00 0.00 O ATOM 781 CB VAL A 52 -7.242 -13.393 0.368 1.00 0.00 C ATOM 782 CG1 VAL A 52 -8.443 -12.735 -0.301 1.00 0.00 C ATOM 783 CG2 VAL A 52 -6.022 -13.299 -0.543 1.00 0.00 C ATOM 0 H VAL A 52 -6.209 -11.095 0.685 1.00 0.00 H new ATOM 0 HA VAL A 52 -7.879 -12.742 2.340 1.00 0.00 H new ATOM 0 HB VAL A 52 -7.454 -14.448 0.541 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -8.629 -13.211 -1.264 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -9.321 -12.848 0.335 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -8.239 -11.675 -0.453 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -6.242 -13.779 -1.497 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.774 -12.251 -0.712 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -5.177 -13.800 -0.072 1.00 0.00 H new ATOM 793 N GLY A 53 -4.764 -12.971 2.719 1.00 0.00 N ATOM 794 CA GLY A 53 -3.738 -13.663 3.426 1.00 0.00 C ATOM 795 C GLY A 53 -2.450 -12.905 3.395 1.00 0.00 C ATOM 796 O GLY A 53 -2.374 -11.772 3.898 1.00 0.00 O ATOM 0 H GLY A 53 -4.505 -12.041 2.389 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -4.047 -13.817 4.460 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -3.592 -14.650 2.986 1.00 0.00 H new ATOM 800 N PHE A 54 -1.447 -13.480 2.805 1.00 0.00 N ATOM 801 CA PHE A 54 -0.176 -12.817 2.680 1.00 0.00 C ATOM 802 C PHE A 54 -0.026 -12.279 1.293 1.00 0.00 C ATOM 803 O PHE A 54 -0.598 -12.771 0.379 1.00 0.00 O ATOM 804 CB PHE A 54 1.020 -13.713 3.057 1.00 0.00 C ATOM 805 CG PHE A 54 1.029 -14.126 4.498 1.00 0.00 C ATOM 806 CD1 PHE A 54 1.563 -13.287 5.462 1.00 0.00 C ATOM 807 CD2 PHE A 54 0.509 -15.349 4.891 1.00 0.00 C ATOM 808 CE1 PHE A 54 1.578 -13.656 6.792 1.00 0.00 C ATOM 809 CE2 PHE A 54 0.519 -15.725 6.221 1.00 0.00 C ATOM 810 CZ PHE A 54 1.056 -14.878 7.172 1.00 0.00 C ATOM 0 H PHE A 54 -1.481 -14.415 2.398 1.00 0.00 H new ATOM 0 HA PHE A 54 -0.168 -11.996 3.397 1.00 0.00 H new ATOM 0 HB2 PHE A 54 1.006 -14.606 2.432 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.946 -13.182 2.834 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.973 -12.332 5.169 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.092 -16.015 4.150 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.996 -12.992 7.534 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.108 -16.679 6.517 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.068 -15.171 8.211 1.00 0.00 H new ATOM 820 N CYS A 55 0.693 -11.259 1.181 1.00 0.00 N ATOM 821 CA CYS A 55 0.920 -10.583 -0.057 1.00 0.00 C ATOM 822 C CYS A 55 2.109 -11.175 -0.744 1.00 0.00 C ATOM 823 O CYS A 55 3.053 -11.562 -0.084 1.00 0.00 O ATOM 824 CB CYS A 55 1.243 -9.140 0.258 1.00 0.00 C ATOM 825 SG CYS A 55 1.630 -8.111 -1.174 1.00 0.00 S ATOM 0 H CYS A 55 1.174 -10.831 1.972 1.00 0.00 H new ATOM 0 HA CYS A 55 0.040 -10.671 -0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.395 -8.700 0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.090 -9.115 0.943 1.00 0.00 H new ATOM 830 N ASP A 56 2.067 -11.262 -2.035 1.00 0.00 N ATOM 831 CA ASP A 56 3.210 -11.634 -2.794 1.00 0.00 C ATOM 832 C ASP A 56 3.644 -10.455 -3.672 1.00 0.00 C ATOM 833 O ASP A 56 2.838 -9.599 -4.032 1.00 0.00 O ATOM 834 CB ASP A 56 2.986 -12.902 -3.643 1.00 0.00 C ATOM 835 CG ASP A 56 4.163 -13.187 -4.557 1.00 0.00 C ATOM 836 OD1 ASP A 56 5.197 -13.700 -4.067 1.00 0.00 O ATOM 837 OD2 ASP A 56 4.105 -12.800 -5.737 1.00 0.00 O ATOM 0 H ASP A 56 1.233 -11.075 -2.592 1.00 0.00 H new ATOM 0 HA ASP A 56 4.005 -11.883 -2.091 1.00 0.00 H new ATOM 0 HB2 ASP A 56 2.823 -13.755 -2.985 1.00 0.00 H new ATOM 0 HB3 ASP A 56 2.082 -12.783 -4.241 1.00 0.00 H new ATOM 842 N MET A 57 4.893 -10.465 -4.052 1.00 0.00 N ATOM 843 CA MET A 57 5.530 -9.404 -4.806 1.00 0.00 C ATOM 844 C MET A 57 4.957 -9.226 -6.215 1.00 0.00 C ATOM 845 O MET A 57 5.192 -8.195 -6.857 1.00 0.00 O ATOM 846 CB MET A 57 7.015 -9.677 -4.890 1.00 0.00 C ATOM 847 CG MET A 57 7.394 -10.982 -5.574 1.00 0.00 C ATOM 848 SD MET A 57 9.175 -11.243 -5.579 1.00 0.00 S ATOM 849 CE MET A 57 9.279 -12.808 -6.449 1.00 0.00 C ATOM 0 H MET A 57 5.524 -11.238 -3.840 1.00 0.00 H new ATOM 0 HA MET A 57 5.333 -8.473 -4.274 1.00 0.00 H new ATOM 0 HB2 MET A 57 7.490 -8.854 -5.424 1.00 0.00 H new ATOM 0 HB3 MET A 57 7.425 -9.682 -3.880 1.00 0.00 H new ATOM 0 HG2 MET A 57 6.906 -11.814 -5.065 1.00 0.00 H new ATOM 0 HG3 MET A 57 7.025 -10.975 -6.600 1.00 0.00 H new ATOM 0 HE1 MET A 57 10.323 -13.108 -6.534 1.00 0.00 H new ATOM 0 HE2 MET A 57 8.727 -13.569 -5.897 1.00 0.00 H new ATOM 0 HE3 MET A 57 8.850 -12.700 -7.445 1.00 0.00 H new ATOM 859 N ASN A 58 4.272 -10.228 -6.699 1.00 0.00 N ATOM 860 CA ASN A 58 3.625 -10.169 -8.015 1.00 0.00 C ATOM 861 C ASN A 58 2.197 -9.584 -7.898 1.00 0.00 C ATOM 862 O ASN A 58 1.503 -9.371 -8.898 1.00 0.00 O ATOM 863 CB ASN A 58 3.592 -11.577 -8.665 1.00 0.00 C ATOM 864 CG ASN A 58 3.112 -11.588 -10.123 1.00 0.00 C ATOM 865 OD1 ASN A 58 1.919 -11.717 -10.409 1.00 0.00 O ATOM 866 ND2 ASN A 58 4.037 -11.478 -11.049 1.00 0.00 N ATOM 0 H ASN A 58 4.138 -11.111 -6.207 1.00 0.00 H new ATOM 0 HA ASN A 58 4.208 -9.508 -8.656 1.00 0.00 H new ATOM 0 HB2 ASN A 58 4.592 -12.008 -8.621 1.00 0.00 H new ATOM 0 HB3 ASN A 58 2.940 -12.222 -8.075 1.00 0.00 H new ATOM 0 HD21 ASN A 58 3.777 -11.498 -12.035 1.00 0.00 H new ATOM 0 HD22 ASN A 58 5.016 -11.372 -10.782 1.00 0.00 H new ATOM 873 N GLY A 59 1.754 -9.329 -6.681 1.00 0.00 N ATOM 874 CA GLY A 59 0.428 -8.758 -6.480 1.00 0.00 C ATOM 875 C GLY A 59 -0.554 -9.789 -6.025 1.00 0.00 C ATOM 876 O GLY A 59 -1.694 -9.498 -5.723 1.00 0.00 O ATOM 0 H GLY A 59 2.281 -9.504 -5.825 1.00 0.00 H new ATOM 0 HA2 GLY A 59 0.484 -7.958 -5.742 1.00 0.00 H new ATOM 0 HA3 GLY A 59 0.080 -8.309 -7.410 1.00 0.00 H new ATOM 880 N LYS A 60 -0.099 -11.003 -6.004 1.00 0.00 N ATOM 881 CA LYS A 60 -0.895 -12.130 -5.589 1.00 0.00 C ATOM 882 C LYS A 60 -0.851 -12.241 -4.139 1.00 0.00 C ATOM 883 O LYS A 60 -0.089 -11.582 -3.489 1.00 0.00 O ATOM 884 CB LYS A 60 -0.423 -13.443 -6.233 1.00 0.00 C ATOM 885 CG LYS A 60 -0.926 -13.772 -7.670 1.00 0.00 C ATOM 886 CD LYS A 60 -0.521 -12.756 -8.754 1.00 0.00 C ATOM 887 CE LYS A 60 -1.429 -11.534 -8.773 1.00 0.00 C ATOM 888 NZ LYS A 60 -0.942 -10.456 -9.664 1.00 0.00 N ATOM 0 H LYS A 60 0.852 -11.249 -6.278 1.00 0.00 H new ATOM 0 HA LYS A 60 -1.919 -11.959 -5.922 1.00 0.00 H new ATOM 0 HB2 LYS A 60 0.667 -13.432 -6.254 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -0.721 -14.262 -5.579 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -0.547 -14.754 -7.955 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -2.013 -13.844 -7.650 1.00 0.00 H new ATOM 0 HD2 LYS A 60 0.508 -12.438 -8.584 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -0.548 -13.240 -9.730 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.427 -11.836 -9.092 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -1.523 -11.144 -7.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -1.525 -9.605 -9.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 0.048 -10.236 -9.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -1.006 -10.768 -10.654 1.00 0.00 H new ATOM 902 N CYS A 61 -1.678 -13.031 -3.651 1.00 0.00 N ATOM 903 CA CYS A 61 -1.762 -13.242 -2.288 1.00 0.00 C ATOM 904 C CYS A 61 -1.654 -14.716 -2.008 1.00 0.00 C ATOM 905 O CYS A 61 -2.079 -15.546 -2.830 1.00 0.00 O ATOM 906 CB CYS A 61 -3.028 -12.621 -1.767 1.00 0.00 C ATOM 907 SG CYS A 61 -2.942 -10.820 -1.372 1.00 0.00 S ATOM 0 H CYS A 61 -2.343 -13.572 -4.203 1.00 0.00 H new ATOM 0 HA CYS A 61 -0.938 -12.761 -1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.815 -12.774 -2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.328 -13.156 -0.866 1.00 0.00 H new ATOM 912 N GLU A 62 -1.054 -15.002 -0.909 1.00 0.00 N ATOM 913 CA GLU A 62 -0.717 -16.297 -0.458 1.00 0.00 C ATOM 914 C GLU A 62 -1.617 -16.608 0.733 1.00 0.00 C ATOM 915 O GLU A 62 -1.451 -15.936 1.788 1.00 0.00 O ATOM 916 CB GLU A 62 0.784 -16.312 -0.044 1.00 0.00 C ATOM 917 CG GLU A 62 1.728 -15.751 -1.125 1.00 0.00 C ATOM 918 CD GLU A 62 3.204 -15.678 -0.720 1.00 0.00 C ATOM 919 OE1 GLU A 62 3.674 -14.614 -0.211 1.00 0.00 O ATOM 920 OE2 GLU A 62 3.969 -16.638 -1.000 1.00 0.00 O ATOM 921 OXT GLU A 62 -2.498 -17.467 0.608 1.00 0.00 O ATOM 0 H GLU A 62 -0.765 -14.277 -0.253 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.861 -17.048 -1.235 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.906 -15.731 0.870 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.078 -17.336 0.188 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.642 -16.370 -2.018 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.391 -14.751 -1.397 1.00 0.00 H new