USER MOD reduce.3.24.130724 H: found=0, std=0, add=499, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 501 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 14 GLN : amide:sc= 0 X(o=-0.076,f=-0.5) USER MOD Set 1.2: A 17 GLN : amide:sc= -0.076 K(o=-0.076,f=-0.75) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -4.62! C(o=-4.6!,f=-9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 165:sc= -1.18 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= -2.77! C(o=-2.8!,f=-2.6!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -4! C(o=-4!,f=-9.8!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 ASN : amide:sc= 0.969 K(o=0.97,f=-0.029) USER MOD Single : A 69 MET CE :methyl 140:sc= -2.51! (180deg=-6.51!) USER MOD Single : A 72 GLN : amide:sc= 0.631 K(o=0.63,f=0) USER MOD Single : A 75 TYR OH : rot 175:sc= -2.15! USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -1.373 -9.288 -10.737 1.00 0.00 N ATOM 60 CA GLY A 7 -1.272 -7.866 -10.455 1.00 0.00 C ATOM 61 C GLY A 7 -0.462 -7.616 -9.182 1.00 0.00 C ATOM 62 O GLY A 7 -0.053 -8.559 -8.506 1.00 0.00 O ATOM 0 HA2 GLY A 7 -0.801 -7.357 -11.296 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.270 -7.442 -10.345 1.00 0.00 H new ATOM 66 N PRO A 8 -0.247 -6.306 -8.885 1.00 0.00 N ATOM 67 CA PRO A 8 0.507 -5.920 -7.704 1.00 0.00 C ATOM 68 C PRO A 8 -0.327 -6.108 -6.435 1.00 0.00 C ATOM 69 O PRO A 8 0.215 -6.396 -5.369 1.00 0.00 O ATOM 70 CB PRO A 8 0.903 -4.473 -7.946 1.00 0.00 C ATOM 71 CG PRO A 8 -0.031 -3.961 -9.031 1.00 0.00 C ATOM 72 CD PRO A 8 -0.716 -5.162 -9.661 1.00 0.00 C ATOM 0 HA PRO A 8 1.390 -6.540 -7.547 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.803 -3.883 -7.035 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.944 -4.400 -8.261 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.769 -3.279 -8.609 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.527 -3.402 -9.782 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.801 -5.069 -9.613 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.451 -5.262 -10.714 1.00 0.00 H new ATOM 80 N ILE A 9 -1.631 -5.936 -6.592 1.00 0.00 N ATOM 81 CA ILE A 9 -2.545 -6.083 -5.472 1.00 0.00 C ATOM 82 C ILE A 9 -2.496 -7.525 -4.964 1.00 0.00 C ATOM 83 O ILE A 9 -2.017 -7.783 -3.861 1.00 0.00 O ATOM 84 CB ILE A 9 -3.949 -5.615 -5.861 1.00 0.00 C ATOM 85 CG1 ILE A 9 -3.894 -4.283 -6.612 1.00 0.00 C ATOM 86 CG2 ILE A 9 -4.862 -5.544 -4.635 1.00 0.00 C ATOM 87 CD1 ILE A 9 -3.003 -3.277 -5.882 1.00 0.00 C ATOM 0 H ILE A 9 -2.077 -5.696 -7.478 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.239 -5.443 -4.644 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.379 -6.351 -6.541 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.514 -4.446 -7.620 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.900 -3.877 -6.713 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.854 -5.209 -4.939 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.936 -6.531 -4.179 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.447 -4.841 -3.913 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.982 -2.339 -6.438 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.400 -3.098 -4.883 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.992 -3.676 -5.805 1.00 0.00 H new ATOM 99 N SER A 10 -2.998 -8.428 -5.794 1.00 0.00 N ATOM 100 CA SER A 10 -3.017 -9.838 -5.444 1.00 0.00 C ATOM 101 C SER A 10 -1.666 -10.250 -4.856 1.00 0.00 C ATOM 102 O SER A 10 -1.604 -10.793 -3.754 1.00 0.00 O ATOM 103 CB SER A 10 -3.353 -10.703 -6.660 1.00 0.00 C ATOM 104 OG SER A 10 -4.563 -11.434 -6.478 1.00 0.00 O ATOM 0 H SER A 10 -3.395 -8.210 -6.708 1.00 0.00 H new ATOM 0 HA SER A 10 -3.794 -9.994 -4.696 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.442 -10.069 -7.542 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.534 -11.398 -6.848 1.00 0.00 H new ATOM 0 HG SER A 10 -4.743 -11.972 -7.277 1.00 0.00 H new ATOM 110 N ARG A 11 -0.617 -9.975 -5.617 1.00 0.00 N ATOM 111 CA ARG A 11 0.729 -10.310 -5.186 1.00 0.00 C ATOM 112 C ARG A 11 0.917 -9.956 -3.709 1.00 0.00 C ATOM 113 O ARG A 11 1.465 -10.747 -2.943 1.00 0.00 O ATOM 114 CB ARG A 11 1.776 -9.566 -6.018 1.00 0.00 C ATOM 115 CG ARG A 11 2.996 -10.450 -6.281 1.00 0.00 C ATOM 116 CD ARG A 11 3.439 -10.353 -7.742 1.00 0.00 C ATOM 117 NE ARG A 11 3.714 -11.705 -8.279 1.00 0.00 N ATOM 118 CZ ARG A 11 4.424 -11.942 -9.390 1.00 0.00 C ATOM 119 NH1 ARG A 11 4.934 -10.920 -10.090 1.00 0.00 N ATOM 120 NH2 ARG A 11 4.623 -13.202 -9.802 1.00 0.00 N ATOM 0 H ARG A 11 -0.672 -9.524 -6.530 1.00 0.00 H new ATOM 0 HA ARG A 11 0.864 -11.382 -5.327 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.338 -9.254 -6.966 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.084 -8.660 -5.496 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.815 -10.149 -5.628 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.758 -11.486 -6.037 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.663 -9.868 -8.334 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.332 -9.733 -7.819 1.00 0.00 H new ATOM 0 HE ARG A 11 3.339 -12.506 -7.771 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.782 -9.961 -9.777 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.475 -11.101 -10.936 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.234 -13.980 -9.270 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.164 -13.383 -10.648 1.00 0.00 H new ATOM 134 N LEU A 12 0.450 -8.768 -3.354 1.00 0.00 N ATOM 135 CA LEU A 12 0.560 -8.300 -1.983 1.00 0.00 C ATOM 136 C LEU A 12 -0.356 -9.137 -1.088 1.00 0.00 C ATOM 137 O LEU A 12 0.063 -9.609 -0.033 1.00 0.00 O ATOM 138 CB LEU A 12 0.287 -6.796 -1.907 1.00 0.00 C ATOM 139 CG LEU A 12 1.144 -6.009 -0.913 1.00 0.00 C ATOM 140 CD1 LEU A 12 0.540 -4.630 -0.641 1.00 0.00 C ATOM 141 CD2 LEU A 12 1.359 -6.805 0.376 1.00 0.00 C ATOM 0 H LEU A 12 -0.005 -8.116 -3.992 1.00 0.00 H new ATOM 0 HA LEU A 12 1.577 -8.435 -1.615 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.433 -6.370 -2.899 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.762 -6.650 -1.648 1.00 0.00 H new ATOM 0 HG LEU A 12 2.125 -5.849 -1.360 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.168 -4.091 0.068 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.481 -4.068 -1.573 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.460 -4.747 -0.224 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.971 -6.223 1.065 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.395 -7.017 0.838 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.865 -7.742 0.145 1.00 0.00 H new ATOM 153 N ALA A 13 -1.591 -9.296 -1.543 1.00 0.00 N ATOM 154 CA ALA A 13 -2.570 -10.068 -0.797 1.00 0.00 C ATOM 155 C ALA A 13 -2.027 -11.479 -0.560 1.00 0.00 C ATOM 156 O ALA A 13 -2.198 -12.040 0.521 1.00 0.00 O ATOM 157 CB ALA A 13 -3.899 -10.074 -1.554 1.00 0.00 C ATOM 0 H ALA A 13 -1.935 -8.903 -2.419 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.753 -9.617 0.178 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.634 -10.653 -0.995 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.256 -9.051 -1.671 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.756 -10.522 -2.537 1.00 0.00 H new ATOM 163 N GLN A 14 -1.384 -12.011 -1.589 1.00 0.00 N ATOM 164 CA GLN A 14 -0.815 -13.346 -1.507 1.00 0.00 C ATOM 165 C GLN A 14 0.306 -13.382 -0.466 1.00 0.00 C ATOM 166 O GLN A 14 0.591 -14.431 0.109 1.00 0.00 O ATOM 167 CB GLN A 14 -0.310 -13.812 -2.874 1.00 0.00 C ATOM 168 CG GLN A 14 -1.452 -14.389 -3.713 1.00 0.00 C ATOM 169 CD GLN A 14 -0.993 -15.627 -4.485 1.00 0.00 C ATOM 170 OE1 GLN A 14 -0.923 -16.727 -3.962 1.00 0.00 O ATOM 171 NE2 GLN A 14 -0.684 -15.388 -5.757 1.00 0.00 N ATOM 0 H GLN A 14 -1.244 -11.542 -2.484 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.599 -14.035 -1.192 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.147 -12.975 -3.402 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.466 -14.566 -2.741 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.289 -14.650 -3.065 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.813 -13.634 -4.411 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.765 -14.443 -6.133 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.366 -16.150 -6.356 1.00 0.00 H new ATOM 180 N ILE A 15 0.912 -12.223 -0.256 1.00 0.00 N ATOM 181 CA ILE A 15 1.996 -12.108 0.705 1.00 0.00 C ATOM 182 C ILE A 15 1.411 -11.948 2.110 1.00 0.00 C ATOM 183 O ILE A 15 1.994 -12.417 3.086 1.00 0.00 O ATOM 184 CB ILE A 15 2.951 -10.982 0.304 1.00 0.00 C ATOM 185 CG1 ILE A 15 3.638 -11.294 -1.027 1.00 0.00 C ATOM 186 CG2 ILE A 15 3.961 -10.697 1.418 1.00 0.00 C ATOM 187 CD1 ILE A 15 4.155 -10.015 -1.690 1.00 0.00 C ATOM 0 H ILE A 15 0.673 -11.355 -0.735 1.00 0.00 H new ATOM 0 HA ILE A 15 2.598 -13.017 0.711 1.00 0.00 H new ATOM 0 HB ILE A 15 2.367 -10.073 0.159 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.467 -11.982 -0.860 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.937 -11.796 -1.694 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.628 -9.893 1.107 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.431 -10.400 2.323 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.545 -11.595 1.618 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.639 -10.265 -2.634 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.320 -9.339 -1.877 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.874 -9.529 -1.031 1.00 0.00 H new ATOM 199 N GLN A 16 0.266 -11.284 2.167 1.00 0.00 N ATOM 200 CA GLN A 16 -0.404 -11.055 3.436 1.00 0.00 C ATOM 201 C GLN A 16 -0.986 -12.365 3.972 1.00 0.00 C ATOM 202 O GLN A 16 -1.131 -12.535 5.181 1.00 0.00 O ATOM 203 CB GLN A 16 -1.491 -9.988 3.298 1.00 0.00 C ATOM 204 CG GLN A 16 -0.897 -8.659 2.825 1.00 0.00 C ATOM 205 CD GLN A 16 0.469 -8.410 3.466 1.00 0.00 C ATOM 206 OE1 GLN A 16 1.456 -8.141 2.801 1.00 0.00 O ATOM 207 NE2 GLN A 16 0.472 -8.513 4.792 1.00 0.00 N ATOM 0 H GLN A 16 -0.215 -10.897 1.355 1.00 0.00 H new ATOM 0 HA GLN A 16 0.331 -10.686 4.152 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.248 -10.325 2.590 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -1.991 -9.847 4.256 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.797 -8.667 1.740 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -1.575 -7.843 3.077 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.390 -8.741 5.288 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.336 -8.364 5.313 1.00 0.00 H new ATOM 216 N GLN A 17 -1.305 -13.256 3.045 1.00 0.00 N ATOM 217 CA GLN A 17 -1.869 -14.545 3.409 1.00 0.00 C ATOM 218 C GLN A 17 -0.753 -15.567 3.637 1.00 0.00 C ATOM 219 O GLN A 17 -0.785 -16.319 4.610 1.00 0.00 O ATOM 220 CB GLN A 17 -2.851 -15.035 2.343 1.00 0.00 C ATOM 221 CG GLN A 17 -2.120 -15.783 1.226 1.00 0.00 C ATOM 222 CD GLN A 17 -3.101 -16.260 0.153 1.00 0.00 C ATOM 223 OE1 GLN A 17 -4.289 -16.412 0.384 1.00 0.00 O ATOM 224 NE2 GLN A 17 -2.539 -16.487 -1.031 1.00 0.00 N ATOM 0 H GLN A 17 -1.184 -13.111 2.043 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.424 -14.427 4.340 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.592 -15.691 2.800 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.392 -14.186 1.924 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.372 -15.131 0.776 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -1.588 -16.638 1.643 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.538 -16.340 -1.157 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.109 -16.808 -1.813 1.00 0.00 H new ATOM 233 N ALA A 18 0.206 -15.562 2.724 1.00 0.00 N ATOM 234 CA ALA A 18 1.330 -16.479 2.814 1.00 0.00 C ATOM 235 C ALA A 18 2.114 -16.194 4.096 1.00 0.00 C ATOM 236 O ALA A 18 2.725 -17.096 4.668 1.00 0.00 O ATOM 237 CB ALA A 18 2.197 -16.348 1.560 1.00 0.00 C ATOM 0 H ALA A 18 0.228 -14.938 1.918 1.00 0.00 H new ATOM 0 HA ALA A 18 0.981 -17.510 2.863 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.040 -17.036 1.627 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.602 -16.589 0.679 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.568 -15.326 1.479 1.00 0.00 H new ATOM 243 N ARG A 19 2.071 -14.937 4.512 1.00 0.00 N ATOM 244 CA ARG A 19 2.770 -14.522 5.716 1.00 0.00 C ATOM 245 C ARG A 19 1.939 -14.862 6.955 1.00 0.00 C ATOM 246 O ARG A 19 2.468 -14.924 8.064 1.00 0.00 O ATOM 247 CB ARG A 19 3.054 -13.019 5.698 1.00 0.00 C ATOM 248 CG ARG A 19 4.294 -12.706 4.857 1.00 0.00 C ATOM 249 CD ARG A 19 4.593 -11.205 4.860 1.00 0.00 C ATOM 250 NE ARG A 19 6.035 -10.977 5.101 1.00 0.00 N ATOM 251 CZ ARG A 19 6.593 -10.916 6.318 1.00 0.00 C ATOM 252 NH1 ARG A 19 5.834 -11.066 7.412 1.00 0.00 N ATOM 253 NH2 ARG A 19 7.911 -10.706 6.441 1.00 0.00 N ATOM 0 H ARG A 19 1.562 -14.192 4.036 1.00 0.00 H new ATOM 0 HA ARG A 19 3.718 -15.059 5.751 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.192 -12.487 5.294 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.201 -12.661 6.717 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.152 -13.252 5.250 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.140 -13.048 3.834 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.301 -10.766 3.906 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.004 -10.710 5.632 1.00 0.00 H new ATOM 0 HE ARG A 19 6.642 -10.859 4.290 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.831 -11.227 7.319 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.259 -11.020 8.338 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.489 -10.593 5.608 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.336 -10.660 7.367 1.00 0.00 H new ATOM 267 N LYS A 20 0.651 -15.074 6.725 1.00 0.00 N ATOM 268 CA LYS A 20 -0.258 -15.406 7.809 1.00 0.00 C ATOM 269 C LYS A 20 -0.377 -14.209 8.754 1.00 0.00 C ATOM 270 O LYS A 20 -0.642 -14.376 9.944 1.00 0.00 O ATOM 271 CB LYS A 20 0.184 -16.696 8.503 1.00 0.00 C ATOM 272 CG LYS A 20 -0.465 -17.919 7.853 1.00 0.00 C ATOM 273 CD LYS A 20 0.242 -19.207 8.278 1.00 0.00 C ATOM 274 CE LYS A 20 -0.624 -20.432 7.980 1.00 0.00 C ATOM 275 NZ LYS A 20 0.213 -21.650 7.891 1.00 0.00 N ATOM 0 H LYS A 20 0.216 -15.022 5.804 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.257 -15.606 7.421 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.269 -16.786 8.453 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.084 -16.655 9.559 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.517 -17.968 8.133 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.428 -17.821 6.768 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.194 -19.294 7.754 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.468 -19.167 9.344 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.373 -20.555 8.763 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.163 -20.285 7.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.391 -22.472 7.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.911 -21.537 7.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.708 -21.798 8.794 1.00 0.00 H new ATOM 289 N GLU A 21 -0.174 -13.027 8.190 1.00 0.00 N ATOM 290 CA GLU A 21 -0.255 -11.802 8.967 1.00 0.00 C ATOM 291 C GLU A 21 -1.666 -11.216 8.888 1.00 0.00 C ATOM 292 O GLU A 21 -2.432 -11.301 9.847 1.00 0.00 O ATOM 293 CB GLU A 21 0.788 -10.786 8.500 1.00 0.00 C ATOM 294 CG GLU A 21 2.206 -11.294 8.766 1.00 0.00 C ATOM 295 CD GLU A 21 2.560 -11.180 10.250 1.00 0.00 C ATOM 296 OE1 GLU A 21 1.983 -11.966 11.033 1.00 0.00 O ATOM 297 OE2 GLU A 21 3.399 -10.310 10.569 1.00 0.00 O ATOM 0 H GLU A 21 0.047 -12.892 7.203 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.040 -12.041 10.009 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.661 -10.593 7.435 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.635 -9.838 9.016 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.290 -12.333 8.447 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.919 -10.720 8.173 1.00 0.00 H new ATOM 304 N LYS A 22 -1.967 -10.634 7.736 1.00 0.00 N ATOM 305 CA LYS A 22 -3.273 -10.034 7.520 1.00 0.00 C ATOM 306 C LYS A 22 -3.252 -9.235 6.215 1.00 0.00 C ATOM 307 O LYS A 22 -2.304 -8.497 5.950 1.00 0.00 O ATOM 308 CB LYS A 22 -3.692 -9.209 8.738 1.00 0.00 C ATOM 309 CG LYS A 22 -4.962 -9.778 9.374 1.00 0.00 C ATOM 310 CD LYS A 22 -5.778 -8.675 10.051 1.00 0.00 C ATOM 311 CE LYS A 22 -5.909 -8.933 11.553 1.00 0.00 C ATOM 312 NZ LYS A 22 -7.298 -8.687 12.002 1.00 0.00 N ATOM 0 H LYS A 22 -1.329 -10.565 6.943 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.034 -10.807 7.410 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.886 -9.201 9.471 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.862 -8.174 8.440 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.568 -10.267 8.611 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.696 -10.540 10.106 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.300 -7.710 9.885 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.769 -8.622 9.600 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.625 -9.961 11.778 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.224 -8.286 12.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.370 -8.867 13.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.557 -7.699 11.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.945 -9.322 11.493 1.00 0.00 H new ATOM 326 N GLU A 23 -4.307 -9.411 5.434 1.00 0.00 N ATOM 327 CA GLU A 23 -4.422 -8.716 4.163 1.00 0.00 C ATOM 328 C GLU A 23 -3.961 -7.264 4.308 1.00 0.00 C ATOM 329 O GLU A 23 -3.919 -6.731 5.415 1.00 0.00 O ATOM 330 CB GLU A 23 -5.853 -8.786 3.627 1.00 0.00 C ATOM 331 CG GLU A 23 -6.083 -10.079 2.842 1.00 0.00 C ATOM 332 CD GLU A 23 -7.169 -10.933 3.497 1.00 0.00 C ATOM 333 OE1 GLU A 23 -7.025 -11.203 4.709 1.00 0.00 O ATOM 334 OE2 GLU A 23 -8.120 -11.297 2.772 1.00 0.00 O ATOM 0 H GLU A 23 -5.090 -10.025 5.657 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.774 -9.212 3.440 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.559 -8.729 4.456 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.047 -7.927 2.984 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.371 -9.840 1.818 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.153 -10.646 2.788 1.00 0.00 H new ATOM 341 N PRO A 24 -3.617 -6.651 3.144 1.00 0.00 N ATOM 342 CA PRO A 24 -3.161 -5.272 3.131 1.00 0.00 C ATOM 343 C PRO A 24 -4.329 -4.306 3.335 1.00 0.00 C ATOM 344 O PRO A 24 -5.448 -4.579 2.904 1.00 0.00 O ATOM 345 CB PRO A 24 -2.474 -5.097 1.786 1.00 0.00 C ATOM 346 CG PRO A 24 -2.975 -6.235 0.912 1.00 0.00 C ATOM 347 CD PRO A 24 -3.654 -7.253 1.814 1.00 0.00 C ATOM 0 HA PRO A 24 -2.473 -5.049 3.947 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.717 -4.130 1.346 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.390 -5.135 1.893 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -3.674 -5.862 0.164 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -2.147 -6.695 0.373 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.678 -7.445 1.494 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -3.130 -8.209 1.797 1.00 0.00 H new ATOM 355 N ASP A 25 -4.030 -3.195 3.993 1.00 0.00 N ATOM 356 CA ASP A 25 -5.041 -2.187 4.260 1.00 0.00 C ATOM 357 C ASP A 25 -4.767 -0.954 3.396 1.00 0.00 C ATOM 358 O ASP A 25 -3.857 -0.179 3.686 1.00 0.00 O ATOM 359 CB ASP A 25 -5.013 -1.752 5.726 1.00 0.00 C ATOM 360 CG ASP A 25 -6.326 -1.951 6.486 1.00 0.00 C ATOM 361 OD1 ASP A 25 -7.314 -1.294 6.093 1.00 0.00 O ATOM 362 OD2 ASP A 25 -6.312 -2.757 7.441 1.00 0.00 O ATOM 0 H ASP A 25 -3.101 -2.971 4.349 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.015 -2.619 4.031 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.227 -2.306 6.239 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.741 -0.697 5.771 1.00 0.00 H new ATOM 367 N TYR A 26 -5.570 -0.812 2.352 1.00 0.00 N ATOM 368 CA TYR A 26 -5.425 0.313 1.444 1.00 0.00 C ATOM 369 C TYR A 26 -6.233 1.518 1.931 1.00 0.00 C ATOM 370 O TYR A 26 -7.385 1.374 2.337 1.00 0.00 O ATOM 371 CB TYR A 26 -5.988 -0.154 0.101 1.00 0.00 C ATOM 372 CG TYR A 26 -5.121 -1.197 -0.608 1.00 0.00 C ATOM 373 CD1 TYR A 26 -4.093 -0.793 -1.435 1.00 0.00 C ATOM 374 CD2 TYR A 26 -5.368 -2.542 -0.420 1.00 0.00 C ATOM 375 CE1 TYR A 26 -3.277 -1.775 -2.101 1.00 0.00 C ATOM 376 CE2 TYR A 26 -4.553 -3.524 -1.087 1.00 0.00 C ATOM 377 CZ TYR A 26 -3.548 -3.092 -1.895 1.00 0.00 C ATOM 378 OH TYR A 26 -2.777 -4.019 -2.524 1.00 0.00 O ATOM 0 H TYR A 26 -6.323 -1.457 2.115 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.381 0.619 1.376 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.982 -0.571 0.261 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.106 0.710 -0.552 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.900 0.259 -1.583 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.173 -2.858 0.227 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.468 -1.473 -2.749 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.736 -4.579 -0.949 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.918 -4.896 -2.111 1.00 0.00 H new ATOM 388 N ILE A 27 -5.597 2.679 1.874 1.00 0.00 N ATOM 389 CA ILE A 27 -6.243 3.908 2.303 1.00 0.00 C ATOM 390 C ILE A 27 -6.076 4.973 1.217 1.00 0.00 C ATOM 391 O ILE A 27 -4.982 5.158 0.687 1.00 0.00 O ATOM 392 CB ILE A 27 -5.716 4.339 3.673 1.00 0.00 C ATOM 393 CG1 ILE A 27 -5.556 3.134 4.603 1.00 0.00 C ATOM 394 CG2 ILE A 27 -6.605 5.422 4.287 1.00 0.00 C ATOM 395 CD1 ILE A 27 -4.102 2.659 4.640 1.00 0.00 C ATOM 0 H ILE A 27 -4.641 2.795 1.537 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.314 3.751 2.433 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.726 4.774 3.536 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.881 3.401 5.609 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -6.199 2.321 4.265 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -6.208 5.710 5.260 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.624 6.292 3.631 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.617 5.036 4.408 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -4.016 1.802 5.308 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.788 2.370 3.637 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.465 3.466 5.001 1.00 0.00 H new ATOM 407 N LEU A 28 -7.178 5.645 0.919 1.00 0.00 N ATOM 408 CA LEU A 28 -7.168 6.687 -0.094 1.00 0.00 C ATOM 409 C LEU A 28 -6.649 7.987 0.523 1.00 0.00 C ATOM 410 O LEU A 28 -7.313 8.586 1.367 1.00 0.00 O ATOM 411 CB LEU A 28 -8.549 6.820 -0.739 1.00 0.00 C ATOM 412 CG LEU A 28 -8.646 7.785 -1.923 1.00 0.00 C ATOM 413 CD1 LEU A 28 -8.423 9.230 -1.473 1.00 0.00 C ATOM 414 CD2 LEU A 28 -7.685 7.378 -3.041 1.00 0.00 C ATOM 0 H LEU A 28 -8.084 5.488 1.361 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.488 6.425 -0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.869 5.833 -1.073 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.256 7.142 0.026 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.656 7.727 -2.329 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.497 9.895 -2.334 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.180 9.503 -0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.433 9.323 -1.027 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.774 8.080 -3.870 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.662 7.389 -2.664 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.933 6.375 -3.387 1.00 0.00 H new ATOM 426 N LEU A 29 -5.467 8.385 0.077 1.00 0.00 N ATOM 427 CA LEU A 29 -4.851 9.604 0.575 1.00 0.00 C ATOM 428 C LEU A 29 -5.663 10.811 0.102 1.00 0.00 C ATOM 429 O LEU A 29 -6.210 11.554 0.916 1.00 0.00 O ATOM 430 CB LEU A 29 -3.375 9.660 0.175 1.00 0.00 C ATOM 431 CG LEU A 29 -2.456 8.646 0.858 1.00 0.00 C ATOM 432 CD1 LEU A 29 -0.985 9.011 0.647 1.00 0.00 C ATOM 433 CD2 LEU A 29 -2.804 8.502 2.340 1.00 0.00 C ATOM 0 H LEU A 29 -4.919 7.886 -0.624 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.863 9.619 1.665 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.306 9.515 -0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.999 10.661 0.387 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.616 7.673 0.394 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.353 8.274 1.143 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.762 9.022 -0.420 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.791 9.998 1.068 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.136 7.775 2.802 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.690 9.466 2.836 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.835 8.162 2.440 1.00 0.00 H new ATOM 445 N SER A 30 -5.717 10.969 -1.213 1.00 0.00 N ATOM 446 CA SER A 30 -6.453 12.073 -1.804 1.00 0.00 C ATOM 447 C SER A 30 -6.539 11.892 -3.321 1.00 0.00 C ATOM 448 O SER A 30 -6.078 10.885 -3.857 1.00 0.00 O ATOM 449 CB SER A 30 -5.800 13.415 -1.466 1.00 0.00 C ATOM 450 OG SER A 30 -6.757 14.382 -1.042 1.00 0.00 O ATOM 0 H SER A 30 -5.263 10.351 -1.885 1.00 0.00 H new ATOM 0 HA SER A 30 -7.460 12.075 -1.387 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.059 13.270 -0.680 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.268 13.790 -2.341 1.00 0.00 H new ATOM 0 HG SER A 30 -6.301 15.224 -0.834 1.00 0.00 H new ATOM 456 N GLU A 31 -7.131 12.883 -3.971 1.00 0.00 N ATOM 457 CA GLU A 31 -7.283 12.846 -5.415 1.00 0.00 C ATOM 458 C GLU A 31 -7.115 14.249 -6.003 1.00 0.00 C ATOM 459 O GLU A 31 -7.825 15.177 -5.617 1.00 0.00 O ATOM 460 CB GLU A 31 -8.634 12.245 -5.809 1.00 0.00 C ATOM 461 CG GLU A 31 -9.788 13.133 -5.340 1.00 0.00 C ATOM 462 CD GLU A 31 -9.786 13.274 -3.816 1.00 0.00 C ATOM 463 OE1 GLU A 31 -9.497 12.256 -3.152 1.00 0.00 O ATOM 464 OE2 GLU A 31 -10.074 14.398 -3.350 1.00 0.00 O ATOM 0 H GLU A 31 -7.511 13.717 -3.524 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.503 12.205 -5.826 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.680 12.124 -6.891 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.735 11.251 -5.373 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.704 14.118 -5.800 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.736 12.707 -5.668 1.00 0.00 H new ATOM 605 N GLU A 39 -4.761 12.607 -11.289 1.00 0.00 N ATOM 606 CA GLU A 39 -3.848 11.833 -10.466 1.00 0.00 C ATOM 607 C GLU A 39 -4.471 11.561 -9.095 1.00 0.00 C ATOM 608 O GLU A 39 -5.100 12.441 -8.509 1.00 0.00 O ATOM 609 CB GLU A 39 -2.501 12.543 -10.325 1.00 0.00 C ATOM 610 CG GLU A 39 -1.557 11.753 -9.415 1.00 0.00 C ATOM 611 CD GLU A 39 -1.463 12.399 -8.031 1.00 0.00 C ATOM 612 OE1 GLU A 39 -2.456 12.281 -7.281 1.00 0.00 O ATOM 613 OE2 GLU A 39 -0.399 12.994 -7.754 1.00 0.00 O ATOM 0 HA GLU A 39 -3.667 10.877 -10.958 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -2.046 12.666 -11.308 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.654 13.542 -9.917 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.913 10.727 -9.318 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -0.566 11.705 -9.866 1.00 0.00 H new ATOM 620 N PHE A 40 -4.274 10.339 -8.623 1.00 0.00 N ATOM 621 CA PHE A 40 -4.809 9.940 -7.331 1.00 0.00 C ATOM 622 C PHE A 40 -3.702 9.403 -6.422 1.00 0.00 C ATOM 623 O PHE A 40 -2.703 8.869 -6.903 1.00 0.00 O ATOM 624 CB PHE A 40 -5.824 8.826 -7.592 1.00 0.00 C ATOM 625 CG PHE A 40 -7.121 9.306 -8.246 1.00 0.00 C ATOM 626 CD1 PHE A 40 -7.147 9.592 -9.576 1.00 0.00 C ATOM 627 CD2 PHE A 40 -8.248 9.447 -7.498 1.00 0.00 C ATOM 628 CE1 PHE A 40 -8.351 10.038 -10.183 1.00 0.00 C ATOM 629 CE2 PHE A 40 -9.452 9.893 -8.105 1.00 0.00 C ATOM 630 CZ PHE A 40 -9.478 10.179 -9.435 1.00 0.00 C ATOM 0 H PHE A 40 -3.752 9.612 -9.111 1.00 0.00 H new ATOM 0 HA PHE A 40 -5.265 10.797 -6.836 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -5.364 8.072 -8.231 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -6.064 8.339 -6.647 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -6.252 9.480 -10.170 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -8.227 9.220 -6.442 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -8.372 10.265 -11.239 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -10.347 10.005 -7.511 1.00 0.00 H new ATOM 0 HZ PHE A 40 -10.394 10.518 -9.897 1.00 0.00 H new ATOM 640 N VAL A 41 -3.916 9.563 -5.124 1.00 0.00 N ATOM 641 CA VAL A 41 -2.949 9.101 -4.144 1.00 0.00 C ATOM 642 C VAL A 41 -3.539 7.921 -3.368 1.00 0.00 C ATOM 643 O VAL A 41 -4.632 8.023 -2.813 1.00 0.00 O ATOM 644 CB VAL A 41 -2.527 10.260 -3.238 1.00 0.00 C ATOM 645 CG1 VAL A 41 -1.388 9.841 -2.306 1.00 0.00 C ATOM 646 CG2 VAL A 41 -2.136 11.487 -4.065 1.00 0.00 C ATOM 0 H VAL A 41 -4.745 10.006 -4.729 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.045 8.746 -4.638 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.383 10.531 -2.620 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.107 10.683 -1.673 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.716 9.011 -1.681 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.528 9.531 -2.899 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.840 12.296 -3.398 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.302 11.234 -4.720 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.987 11.806 -4.667 1.00 0.00 H new ATOM 656 N MET A 42 -2.790 6.828 -3.356 1.00 0.00 N ATOM 657 CA MET A 42 -3.226 5.631 -2.658 1.00 0.00 C ATOM 658 C MET A 42 -2.196 5.200 -1.612 1.00 0.00 C ATOM 659 O MET A 42 -0.994 5.370 -1.812 1.00 0.00 O ATOM 660 CB MET A 42 -3.433 4.499 -3.666 1.00 0.00 C ATOM 661 CG MET A 42 -4.653 3.652 -3.298 1.00 0.00 C ATOM 662 SD MET A 42 -6.122 4.667 -3.296 1.00 0.00 S ATOM 663 CE MET A 42 -7.371 3.403 -3.128 1.00 0.00 C ATOM 0 H MET A 42 -1.884 6.747 -3.818 1.00 0.00 H new ATOM 0 HA MET A 42 -4.164 5.852 -2.148 1.00 0.00 H new ATOM 0 HB2 MET A 42 -3.563 4.916 -4.665 1.00 0.00 H new ATOM 0 HB3 MET A 42 -2.544 3.868 -3.697 1.00 0.00 H new ATOM 0 HG2 MET A 42 -4.767 2.834 -4.010 1.00 0.00 H new ATOM 0 HG3 MET A 42 -4.511 3.202 -2.316 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.357 3.866 -3.110 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.309 2.716 -3.972 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.211 2.854 -2.200 1.00 0.00 H new ATOM 673 N GLN A 43 -2.704 4.652 -0.518 1.00 0.00 N ATOM 674 CA GLN A 43 -1.843 4.196 0.560 1.00 0.00 C ATOM 675 C GLN A 43 -2.107 2.720 0.862 1.00 0.00 C ATOM 676 O GLN A 43 -3.204 2.219 0.618 1.00 0.00 O ATOM 677 CB GLN A 43 -2.031 5.054 1.812 1.00 0.00 C ATOM 678 CG GLN A 43 -0.789 5.003 2.705 1.00 0.00 C ATOM 679 CD GLN A 43 -0.840 6.091 3.778 1.00 0.00 C ATOM 680 OE1 GLN A 43 -0.053 7.024 3.791 1.00 0.00 O ATOM 681 NE2 GLN A 43 -1.806 5.921 4.676 1.00 0.00 N ATOM 0 H GLN A 43 -3.701 4.513 -0.355 1.00 0.00 H new ATOM 0 HA GLN A 43 -0.806 4.301 0.240 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -2.233 6.085 1.523 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.899 4.703 2.370 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -0.717 4.024 3.178 1.00 0.00 H new ATOM 0 HG3 GLN A 43 0.106 5.129 2.096 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.431 5.118 4.607 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -1.922 6.594 5.434 1.00 0.00 H new ATOM 690 N VAL A 44 -1.084 2.064 1.390 1.00 0.00 N ATOM 691 CA VAL A 44 -1.192 0.655 1.729 1.00 0.00 C ATOM 692 C VAL A 44 -0.510 0.405 3.075 1.00 0.00 C ATOM 693 O VAL A 44 0.607 0.867 3.305 1.00 0.00 O ATOM 694 CB VAL A 44 -0.616 -0.200 0.598 1.00 0.00 C ATOM 695 CG1 VAL A 44 0.866 0.110 0.376 1.00 0.00 C ATOM 696 CG2 VAL A 44 -0.829 -1.690 0.875 1.00 0.00 C ATOM 0 H VAL A 44 -0.176 2.482 1.591 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.238 0.366 1.837 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.151 0.051 -0.318 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.250 -0.511 -0.433 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.982 1.161 0.113 1.00 0.00 H new ATOM 0 HG13 VAL A 44 1.422 -0.099 1.290 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.411 -2.276 0.056 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.332 -1.962 1.806 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.896 -1.895 0.960 1.00 0.00 H new ATOM 706 N LYS A 45 -1.209 -0.327 3.930 1.00 0.00 N ATOM 707 CA LYS A 45 -0.685 -0.645 5.247 1.00 0.00 C ATOM 708 C LYS A 45 -0.635 -2.164 5.418 1.00 0.00 C ATOM 709 O LYS A 45 -1.663 -2.836 5.344 1.00 0.00 O ATOM 710 CB LYS A 45 -1.493 0.070 6.332 1.00 0.00 C ATOM 711 CG LYS A 45 -0.595 0.491 7.497 1.00 0.00 C ATOM 712 CD LYS A 45 -1.382 1.297 8.532 1.00 0.00 C ATOM 713 CE LYS A 45 -0.904 2.749 8.575 1.00 0.00 C ATOM 714 NZ LYS A 45 -1.737 3.542 9.508 1.00 0.00 N ATOM 0 H LYS A 45 -2.135 -0.709 3.736 1.00 0.00 H new ATOM 0 HA LYS A 45 0.336 -0.279 5.349 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.980 0.948 5.908 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.282 -0.588 6.696 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -0.167 -0.393 7.969 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.237 1.087 7.123 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.444 1.267 8.290 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -1.266 0.843 9.516 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.139 2.785 8.889 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -0.952 3.183 7.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.399 4.525 9.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.728 3.522 9.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.670 3.136 10.463 1.00 0.00 H new ATOM 728 N VAL A 46 0.572 -2.663 5.644 1.00 0.00 N ATOM 729 CA VAL A 46 0.770 -4.090 5.827 1.00 0.00 C ATOM 730 C VAL A 46 1.610 -4.328 7.084 1.00 0.00 C ATOM 731 O VAL A 46 2.801 -4.022 7.106 1.00 0.00 O ATOM 732 CB VAL A 46 1.393 -4.697 4.568 1.00 0.00 C ATOM 733 CG1 VAL A 46 2.242 -5.923 4.913 1.00 0.00 C ATOM 734 CG2 VAL A 46 0.317 -5.048 3.538 1.00 0.00 C ATOM 0 H VAL A 46 1.423 -2.103 5.704 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.186 -4.592 5.976 1.00 0.00 H new ATOM 0 HB VAL A 46 2.050 -3.948 4.125 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.673 -6.335 4.001 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.042 -5.632 5.593 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.616 -6.676 5.391 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.787 -5.478 2.653 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.376 -5.771 3.968 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -0.227 -4.146 3.258 1.00 0.00 H new ATOM 744 N GLY A 47 0.956 -4.871 8.100 1.00 0.00 N ATOM 745 CA GLY A 47 1.627 -5.154 9.357 1.00 0.00 C ATOM 746 C GLY A 47 2.220 -3.878 9.960 1.00 0.00 C ATOM 747 O GLY A 47 1.486 -3.012 10.434 1.00 0.00 O ATOM 0 H GLY A 47 -0.032 -5.123 8.078 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.921 -5.598 10.059 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.418 -5.886 9.195 1.00 0.00 H new ATOM 751 N ASN A 48 3.542 -3.804 9.923 1.00 0.00 N ATOM 752 CA ASN A 48 4.242 -2.649 10.460 1.00 0.00 C ATOM 753 C ASN A 48 4.909 -1.885 9.316 1.00 0.00 C ATOM 754 O ASN A 48 5.889 -1.172 9.528 1.00 0.00 O ATOM 755 CB ASN A 48 5.333 -3.075 11.444 1.00 0.00 C ATOM 756 CG ASN A 48 4.728 -3.756 12.673 1.00 0.00 C ATOM 757 OD1 ASN A 48 3.589 -3.527 13.044 1.00 0.00 O ATOM 758 ND2 ASN A 48 5.553 -4.603 13.283 1.00 0.00 N ATOM 0 H ASN A 48 4.147 -4.525 9.530 1.00 0.00 H new ATOM 0 HA ASN A 48 3.514 -2.024 10.977 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.026 -3.756 10.951 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.909 -2.203 11.754 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.244 -5.107 14.114 1.00 0.00 H new ATOM 0 HD22 ASN A 48 6.495 -4.748 12.920 1.00 0.00 H new ATOM 765 N GLU A 49 4.352 -2.059 8.126 1.00 0.00 N ATOM 766 CA GLU A 49 4.881 -1.394 6.947 1.00 0.00 C ATOM 767 C GLU A 49 3.770 -0.627 6.227 1.00 0.00 C ATOM 768 O GLU A 49 2.594 -0.965 6.355 1.00 0.00 O ATOM 769 CB GLU A 49 5.553 -2.397 6.008 1.00 0.00 C ATOM 770 CG GLU A 49 7.017 -2.617 6.397 1.00 0.00 C ATOM 771 CD GLU A 49 7.149 -3.756 7.410 1.00 0.00 C ATOM 772 OE1 GLU A 49 7.079 -3.450 8.620 1.00 0.00 O ATOM 773 OE2 GLU A 49 7.318 -4.906 6.951 1.00 0.00 O ATOM 0 H GLU A 49 3.540 -2.651 7.953 1.00 0.00 H new ATOM 0 HA GLU A 49 5.640 -0.680 7.266 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.018 -3.346 6.041 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.496 -2.034 4.982 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.603 -2.847 5.507 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.427 -1.700 6.820 1.00 0.00 H new ATOM 780 N VAL A 50 4.182 0.390 5.485 1.00 0.00 N ATOM 781 CA VAL A 50 3.236 1.207 4.744 1.00 0.00 C ATOM 782 C VAL A 50 3.842 1.579 3.389 1.00 0.00 C ATOM 783 O VAL A 50 5.063 1.628 3.243 1.00 0.00 O ATOM 784 CB VAL A 50 2.836 2.428 5.575 1.00 0.00 C ATOM 785 CG1 VAL A 50 3.592 3.676 5.115 1.00 0.00 C ATOM 786 CG2 VAL A 50 1.324 2.654 5.524 1.00 0.00 C ATOM 0 H VAL A 50 5.158 0.667 5.381 1.00 0.00 H new ATOM 0 HA VAL A 50 2.320 0.649 4.549 1.00 0.00 H new ATOM 0 HB VAL A 50 3.111 2.232 6.611 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.289 4.529 5.722 1.00 0.00 H new ATOM 0 HG12 VAL A 50 4.664 3.514 5.226 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.362 3.875 4.068 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.066 3.528 6.123 1.00 0.00 H new ATOM 0 HG22 VAL A 50 1.015 2.818 4.492 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.812 1.778 5.921 1.00 0.00 H new ATOM 796 N ALA A 51 2.961 1.832 2.432 1.00 0.00 N ATOM 797 CA ALA A 51 3.394 2.198 1.094 1.00 0.00 C ATOM 798 C ALA A 51 2.349 3.117 0.458 1.00 0.00 C ATOM 799 O ALA A 51 1.277 3.327 1.023 1.00 0.00 O ATOM 800 CB ALA A 51 3.635 0.931 0.271 1.00 0.00 C ATOM 0 H ALA A 51 1.949 1.791 2.557 1.00 0.00 H new ATOM 0 HA ALA A 51 4.335 2.746 1.132 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.960 1.205 -0.733 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.406 0.327 0.750 1.00 0.00 H new ATOM 0 HB3 ALA A 51 2.711 0.356 0.209 1.00 0.00 H new ATOM 806 N THR A 52 2.699 3.639 -0.708 1.00 0.00 N ATOM 807 CA THR A 52 1.804 4.531 -1.427 1.00 0.00 C ATOM 808 C THR A 52 1.913 4.294 -2.934 1.00 0.00 C ATOM 809 O THR A 52 2.901 3.735 -3.409 1.00 0.00 O ATOM 810 CB THR A 52 2.134 5.966 -1.012 1.00 0.00 C ATOM 811 OG1 THR A 52 3.556 5.985 -0.926 1.00 0.00 O ATOM 812 CG2 THR A 52 1.670 6.286 0.410 1.00 0.00 C ATOM 0 H THR A 52 3.589 3.462 -1.173 1.00 0.00 H new ATOM 0 HA THR A 52 0.762 4.335 -1.174 1.00 0.00 H new ATOM 0 HB THR A 52 1.668 6.661 -1.710 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.856 6.880 -0.664 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.929 7.316 0.654 1.00 0.00 H new ATOM 0 HG22 THR A 52 0.590 6.157 0.478 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.160 5.613 1.113 1.00 0.00 H new ATOM 820 N GLY A 53 0.884 4.730 -3.645 1.00 0.00 N ATOM 821 CA GLY A 53 0.851 4.572 -5.089 1.00 0.00 C ATOM 822 C GLY A 53 0.077 5.716 -5.748 1.00 0.00 C ATOM 823 O GLY A 53 -0.809 6.306 -5.133 1.00 0.00 O ATOM 0 H GLY A 53 0.066 5.193 -3.248 1.00 0.00 H new ATOM 0 HA2 GLY A 53 1.869 4.545 -5.479 1.00 0.00 H new ATOM 0 HA3 GLY A 53 0.386 3.620 -5.344 1.00 0.00 H new ATOM 827 N THR A 54 0.441 5.994 -6.992 1.00 0.00 N ATOM 828 CA THR A 54 -0.208 7.057 -7.741 1.00 0.00 C ATOM 829 C THR A 54 -0.452 6.617 -9.186 1.00 0.00 C ATOM 830 O THR A 54 0.303 5.814 -9.731 1.00 0.00 O ATOM 831 CB THR A 54 0.658 8.313 -7.626 1.00 0.00 C ATOM 832 OG1 THR A 54 1.949 7.885 -8.051 1.00 0.00 O ATOM 833 CG2 THR A 54 0.869 8.748 -6.175 1.00 0.00 C ATOM 0 H THR A 54 1.176 5.502 -7.499 1.00 0.00 H new ATOM 0 HA THR A 54 -1.192 7.286 -7.333 1.00 0.00 H new ATOM 0 HB THR A 54 0.194 9.126 -8.185 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.574 8.639 -8.009 1.00 0.00 H new ATOM 0 HG21 THR A 54 1.490 9.643 -6.150 1.00 0.00 H new ATOM 0 HG22 THR A 54 -0.096 8.963 -5.716 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.363 7.948 -5.624 1.00 0.00 H new ATOM 841 N GLY A 55 -1.511 7.164 -9.766 1.00 0.00 N ATOM 842 CA GLY A 55 -1.865 6.839 -11.137 1.00 0.00 C ATOM 843 C GLY A 55 -2.964 7.768 -11.655 1.00 0.00 C ATOM 844 O GLY A 55 -3.341 8.726 -10.981 1.00 0.00 O ATOM 0 H GLY A 55 -2.135 7.830 -9.311 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -0.984 6.922 -11.773 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.202 5.804 -11.194 1.00 0.00 H new ATOM 848 N PRO A 56 -3.460 7.445 -12.879 1.00 0.00 N ATOM 849 CA PRO A 56 -4.509 8.240 -13.495 1.00 0.00 C ATOM 850 C PRO A 56 -5.862 7.968 -12.836 1.00 0.00 C ATOM 851 O PRO A 56 -6.770 8.795 -12.909 1.00 0.00 O ATOM 852 CB PRO A 56 -4.478 7.860 -14.967 1.00 0.00 C ATOM 853 CG PRO A 56 -3.735 6.536 -15.039 1.00 0.00 C ATOM 854 CD PRO A 56 -3.038 6.318 -13.706 1.00 0.00 C ATOM 0 HA PRO A 56 -4.352 9.311 -13.371 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -5.487 7.764 -15.367 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -3.973 8.624 -15.557 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -4.428 5.720 -15.245 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -3.009 6.550 -15.852 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.328 5.368 -13.258 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -1.955 6.297 -13.824 1.00 0.00 H new ATOM 862 N ASN A 57 -5.956 6.805 -12.208 1.00 0.00 N ATOM 863 CA ASN A 57 -7.183 6.414 -11.536 1.00 0.00 C ATOM 864 C ASN A 57 -6.838 5.679 -10.240 1.00 0.00 C ATOM 865 O ASN A 57 -5.764 5.090 -10.123 1.00 0.00 O ATOM 866 CB ASN A 57 -8.011 5.469 -12.409 1.00 0.00 C ATOM 867 CG ASN A 57 -7.181 4.932 -13.577 1.00 0.00 C ATOM 868 OD1 ASN A 57 -6.576 5.673 -14.334 1.00 0.00 O ATOM 869 ND2 ASN A 57 -7.187 3.607 -13.681 1.00 0.00 N ATOM 0 H ASN A 57 -5.202 6.121 -12.151 1.00 0.00 H new ATOM 0 HA ASN A 57 -7.759 7.317 -11.334 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.377 4.638 -11.806 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -8.886 5.995 -12.791 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.664 3.152 -14.429 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.715 3.045 -13.013 1.00 0.00 H new ATOM 876 N LYS A 58 -7.768 5.737 -9.298 1.00 0.00 N ATOM 877 CA LYS A 58 -7.576 5.084 -8.015 1.00 0.00 C ATOM 878 C LYS A 58 -6.997 3.686 -8.240 1.00 0.00 C ATOM 879 O LYS A 58 -5.975 3.332 -7.654 1.00 0.00 O ATOM 880 CB LYS A 58 -8.878 5.088 -7.211 1.00 0.00 C ATOM 881 CG LYS A 58 -8.879 6.213 -6.174 1.00 0.00 C ATOM 882 CD LYS A 58 -10.150 7.058 -6.283 1.00 0.00 C ATOM 883 CE LYS A 58 -10.964 6.993 -4.989 1.00 0.00 C ATOM 884 NZ LYS A 58 -12.413 6.977 -5.289 1.00 0.00 N ATOM 0 H LYS A 58 -8.657 6.227 -9.398 1.00 0.00 H new ATOM 0 HA LYS A 58 -6.854 5.635 -7.412 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -9.726 5.210 -7.885 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.004 4.128 -6.711 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -8.804 5.789 -5.172 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -8.004 6.846 -6.318 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -9.885 8.093 -6.499 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -10.756 6.704 -7.117 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -10.693 6.100 -4.426 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -10.726 7.850 -4.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -12.951 6.933 -4.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.670 7.842 -5.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -12.638 6.145 -5.871 1.00 0.00 H new ATOM 898 N LYS A 59 -7.675 2.929 -9.091 1.00 0.00 N ATOM 899 CA LYS A 59 -7.240 1.578 -9.401 1.00 0.00 C ATOM 900 C LYS A 59 -5.717 1.557 -9.545 1.00 0.00 C ATOM 901 O LYS A 59 -5.012 1.103 -8.646 1.00 0.00 O ATOM 902 CB LYS A 59 -7.982 1.046 -10.629 1.00 0.00 C ATOM 903 CG LYS A 59 -9.279 0.343 -10.224 1.00 0.00 C ATOM 904 CD LYS A 59 -10.404 1.356 -9.999 1.00 0.00 C ATOM 905 CE LYS A 59 -10.771 1.447 -8.517 1.00 0.00 C ATOM 906 NZ LYS A 59 -12.080 0.803 -8.267 1.00 0.00 N ATOM 0 H LYS A 59 -8.522 3.226 -9.575 1.00 0.00 H new ATOM 0 HA LYS A 59 -7.492 0.900 -8.586 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -8.207 1.869 -11.307 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -7.342 0.351 -11.172 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -9.571 -0.364 -11.000 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -9.116 -0.233 -9.313 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -10.094 2.336 -10.361 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -11.281 1.065 -10.577 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -10.001 0.965 -7.915 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -10.808 2.492 -8.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -12.314 0.874 -7.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -12.815 1.281 -8.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -12.032 -0.199 -8.542 1.00 0.00 H new ATOM 920 N ILE A 60 -5.256 2.054 -10.683 1.00 0.00 N ATOM 921 CA ILE A 60 -3.829 2.098 -10.956 1.00 0.00 C ATOM 922 C ILE A 60 -3.089 2.577 -9.705 1.00 0.00 C ATOM 923 O ILE A 60 -2.056 2.019 -9.339 1.00 0.00 O ATOM 924 CB ILE A 60 -3.548 2.944 -12.199 1.00 0.00 C ATOM 925 CG1 ILE A 60 -4.223 2.346 -13.435 1.00 0.00 C ATOM 926 CG2 ILE A 60 -2.043 3.135 -12.403 1.00 0.00 C ATOM 927 CD1 ILE A 60 -3.862 3.136 -14.694 1.00 0.00 C ATOM 0 H ILE A 60 -5.845 2.430 -11.427 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.454 1.101 -11.186 1.00 0.00 H new ATOM 0 HB ILE A 60 -3.980 3.932 -12.044 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -3.917 1.307 -13.554 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.304 2.346 -13.299 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -1.870 3.740 -13.293 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -1.619 3.639 -11.534 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.566 2.163 -12.527 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -4.355 2.690 -15.558 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -4.191 4.169 -14.582 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -2.782 3.113 -14.841 1.00 0.00 H new ATOM 939 N ALA A 61 -3.647 3.606 -9.084 1.00 0.00 N ATOM 940 CA ALA A 61 -3.053 4.166 -7.882 1.00 0.00 C ATOM 941 C ALA A 61 -2.763 3.040 -6.889 1.00 0.00 C ATOM 942 O ALA A 61 -1.627 2.874 -6.447 1.00 0.00 O ATOM 943 CB ALA A 61 -3.986 5.231 -7.300 1.00 0.00 C ATOM 0 H ALA A 61 -4.504 4.066 -9.391 1.00 0.00 H new ATOM 0 HA ALA A 61 -2.106 4.653 -8.113 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -3.541 5.651 -6.398 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -4.136 6.023 -8.034 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -4.946 4.778 -7.053 1.00 0.00 H new ATOM 949 N LYS A 62 -3.809 2.293 -6.567 1.00 0.00 N ATOM 950 CA LYS A 62 -3.680 1.187 -5.634 1.00 0.00 C ATOM 951 C LYS A 62 -2.611 0.218 -6.143 1.00 0.00 C ATOM 952 O LYS A 62 -1.737 -0.200 -5.385 1.00 0.00 O ATOM 953 CB LYS A 62 -5.041 0.529 -5.392 1.00 0.00 C ATOM 954 CG LYS A 62 -4.937 -0.572 -4.335 1.00 0.00 C ATOM 955 CD LYS A 62 -5.569 -1.873 -4.835 1.00 0.00 C ATOM 956 CE LYS A 62 -7.096 -1.800 -4.773 1.00 0.00 C ATOM 957 NZ LYS A 62 -7.581 -2.213 -3.437 1.00 0.00 N ATOM 0 H LYS A 62 -4.750 2.432 -6.936 1.00 0.00 H new ATOM 0 HA LYS A 62 -3.347 1.547 -4.660 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -5.760 1.281 -5.069 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -5.417 0.108 -6.325 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -3.890 -0.744 -4.086 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -5.434 -0.250 -3.420 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -5.252 -2.065 -5.860 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -5.216 -2.709 -4.230 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -7.426 -0.784 -4.988 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -7.528 -2.444 -5.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -8.619 -2.158 -3.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -7.282 -3.191 -3.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -7.183 -1.581 -2.713 1.00 0.00 H new ATOM 971 N LYS A 63 -2.715 -0.109 -7.422 1.00 0.00 N ATOM 972 CA LYS A 63 -1.767 -1.020 -8.041 1.00 0.00 C ATOM 973 C LYS A 63 -0.344 -0.523 -7.780 1.00 0.00 C ATOM 974 O LYS A 63 0.544 -1.312 -7.459 1.00 0.00 O ATOM 975 CB LYS A 63 -2.092 -1.205 -9.524 1.00 0.00 C ATOM 976 CG LYS A 63 -3.107 -2.332 -9.727 1.00 0.00 C ATOM 977 CD LYS A 63 -4.056 -2.013 -10.884 1.00 0.00 C ATOM 978 CE LYS A 63 -5.369 -1.421 -10.368 1.00 0.00 C ATOM 979 NZ LYS A 63 -6.501 -2.325 -10.672 1.00 0.00 N ATOM 0 H LYS A 63 -3.441 0.240 -8.047 1.00 0.00 H new ATOM 0 HA LYS A 63 -1.845 -2.012 -7.596 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -2.489 -0.275 -9.932 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -1.179 -1.430 -10.075 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.583 -3.266 -9.929 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.680 -2.479 -8.812 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.579 -1.310 -11.567 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.260 -2.920 -11.452 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.304 -1.260 -9.292 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -5.541 -0.447 -10.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -7.384 -1.908 -10.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -6.572 -2.458 -11.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -6.343 -3.245 -10.214 1.00 0.00 H new ATOM 993 N ASN A 64 -0.171 0.782 -7.928 1.00 0.00 N ATOM 994 CA ASN A 64 1.130 1.393 -7.713 1.00 0.00 C ATOM 995 C ASN A 64 1.471 1.345 -6.222 1.00 0.00 C ATOM 996 O ASN A 64 2.643 1.314 -5.851 1.00 0.00 O ATOM 997 CB ASN A 64 1.128 2.860 -8.150 1.00 0.00 C ATOM 998 CG ASN A 64 1.434 2.987 -9.644 1.00 0.00 C ATOM 999 OD1 ASN A 64 2.485 3.454 -10.051 1.00 0.00 O ATOM 1000 ND2 ASN A 64 0.460 2.547 -10.435 1.00 0.00 N ATOM 0 H ASN A 64 -0.910 1.433 -8.194 1.00 0.00 H new ATOM 0 HA ASN A 64 1.863 0.842 -8.302 1.00 0.00 H new ATOM 0 HB2 ASN A 64 0.157 3.306 -7.935 1.00 0.00 H new ATOM 0 HB3 ASN A 64 1.869 3.416 -7.575 1.00 0.00 H new ATOM 0 HD21 ASN A 64 0.568 2.589 -11.448 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -0.395 2.168 -10.028 1.00 0.00 H new ATOM 1007 N ALA A 65 0.425 1.339 -5.408 1.00 0.00 N ATOM 1008 CA ALA A 65 0.600 1.294 -3.967 1.00 0.00 C ATOM 1009 C ALA A 65 1.211 -0.052 -3.572 1.00 0.00 C ATOM 1010 O ALA A 65 2.240 -0.097 -2.900 1.00 0.00 O ATOM 1011 CB ALA A 65 -0.745 1.547 -3.282 1.00 0.00 C ATOM 0 H ALA A 65 -0.546 1.365 -5.719 1.00 0.00 H new ATOM 0 HA ALA A 65 1.286 2.075 -3.639 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -0.614 1.513 -2.200 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -1.122 2.528 -3.572 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -1.458 0.780 -3.585 1.00 0.00 H new ATOM 1017 N ALA A 66 0.551 -1.115 -4.008 1.00 0.00 N ATOM 1018 CA ALA A 66 1.017 -2.459 -3.708 1.00 0.00 C ATOM 1019 C ALA A 66 2.407 -2.659 -4.316 1.00 0.00 C ATOM 1020 O ALA A 66 3.283 -3.251 -3.688 1.00 0.00 O ATOM 1021 CB ALA A 66 0.001 -3.479 -4.227 1.00 0.00 C ATOM 0 H ALA A 66 -0.302 -1.073 -4.566 1.00 0.00 H new ATOM 0 HA ALA A 66 1.104 -2.604 -2.631 1.00 0.00 H new ATOM 0 HB1 ALA A 66 0.350 -4.487 -4.002 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.962 -3.312 -3.744 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -0.110 -3.366 -5.305 1.00 0.00 H new ATOM 1027 N GLU A 67 2.565 -2.154 -5.531 1.00 0.00 N ATOM 1028 CA GLU A 67 3.833 -2.270 -6.230 1.00 0.00 C ATOM 1029 C GLU A 67 4.974 -1.758 -5.349 1.00 0.00 C ATOM 1030 O GLU A 67 5.978 -2.445 -5.165 1.00 0.00 O ATOM 1031 CB GLU A 67 3.794 -1.523 -7.565 1.00 0.00 C ATOM 1032 CG GLU A 67 4.885 -2.031 -8.510 1.00 0.00 C ATOM 1033 CD GLU A 67 4.738 -1.411 -9.901 1.00 0.00 C ATOM 1034 OE1 GLU A 67 5.035 -0.202 -10.018 1.00 0.00 O ATOM 1035 OE2 GLU A 67 4.331 -2.159 -10.816 1.00 0.00 O ATOM 0 H GLU A 67 1.836 -1.664 -6.049 1.00 0.00 H new ATOM 0 HA GLU A 67 4.011 -3.324 -6.446 1.00 0.00 H new ATOM 0 HB2 GLU A 67 2.816 -1.652 -8.030 1.00 0.00 H new ATOM 0 HB3 GLU A 67 3.926 -0.455 -7.392 1.00 0.00 H new ATOM 0 HG2 GLU A 67 5.866 -1.789 -8.102 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.830 -3.117 -8.584 1.00 0.00 H new ATOM 1042 N ALA A 68 4.783 -0.555 -4.827 1.00 0.00 N ATOM 1043 CA ALA A 68 5.783 0.057 -3.970 1.00 0.00 C ATOM 1044 C ALA A 68 5.985 -0.813 -2.728 1.00 0.00 C ATOM 1045 O ALA A 68 7.117 -1.048 -2.307 1.00 0.00 O ATOM 1046 CB ALA A 68 5.352 1.483 -3.619 1.00 0.00 C ATOM 0 H ALA A 68 3.949 0.012 -4.982 1.00 0.00 H new ATOM 0 HA ALA A 68 6.741 0.124 -4.486 1.00 0.00 H new ATOM 0 HB1 ALA A 68 6.103 1.942 -2.976 1.00 0.00 H new ATOM 0 HB2 ALA A 68 5.251 2.068 -4.533 1.00 0.00 H new ATOM 0 HB3 ALA A 68 4.395 1.456 -3.098 1.00 0.00 H new ATOM 1052 N MET A 69 4.870 -1.268 -2.175 1.00 0.00 N ATOM 1053 CA MET A 69 4.911 -2.107 -0.990 1.00 0.00 C ATOM 1054 C MET A 69 5.725 -3.377 -1.244 1.00 0.00 C ATOM 1055 O MET A 69 6.501 -3.802 -0.390 1.00 0.00 O ATOM 1056 CB MET A 69 3.485 -2.487 -0.584 1.00 0.00 C ATOM 1057 CG MET A 69 3.493 -3.540 0.526 1.00 0.00 C ATOM 1058 SD MET A 69 4.461 -2.961 1.909 1.00 0.00 S ATOM 1059 CE MET A 69 3.174 -2.224 2.902 1.00 0.00 C ATOM 0 H MET A 69 3.933 -1.071 -2.526 1.00 0.00 H new ATOM 0 HA MET A 69 5.390 -1.546 -0.188 1.00 0.00 H new ATOM 0 HB2 MET A 69 2.951 -1.599 -0.244 1.00 0.00 H new ATOM 0 HB3 MET A 69 2.946 -2.871 -1.450 1.00 0.00 H new ATOM 0 HG2 MET A 69 2.473 -3.749 0.848 1.00 0.00 H new ATOM 0 HG3 MET A 69 3.906 -4.475 0.148 1.00 0.00 H new ATOM 0 HE1 MET A 69 3.352 -2.449 3.954 1.00 0.00 H new ATOM 0 HE2 MET A 69 3.176 -1.144 2.757 1.00 0.00 H new ATOM 0 HE3 MET A 69 2.207 -2.629 2.603 1.00 0.00 H new ATOM 1069 N LEU A 70 5.521 -3.946 -2.423 1.00 0.00 N ATOM 1070 CA LEU A 70 6.227 -5.159 -2.800 1.00 0.00 C ATOM 1071 C LEU A 70 7.692 -4.823 -3.086 1.00 0.00 C ATOM 1072 O LEU A 70 8.569 -5.670 -2.923 1.00 0.00 O ATOM 1073 CB LEU A 70 5.517 -5.852 -3.965 1.00 0.00 C ATOM 1074 CG LEU A 70 4.016 -6.092 -3.788 1.00 0.00 C ATOM 1075 CD1 LEU A 70 3.264 -5.855 -5.100 1.00 0.00 C ATOM 1076 CD2 LEU A 70 3.748 -7.487 -3.218 1.00 0.00 C ATOM 0 H LEU A 70 4.877 -3.590 -3.129 1.00 0.00 H new ATOM 0 HA LEU A 70 6.218 -5.876 -1.979 1.00 0.00 H new ATOM 0 HB2 LEU A 70 5.666 -5.253 -4.863 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.001 -6.813 -4.139 1.00 0.00 H new ATOM 0 HG LEU A 70 3.637 -5.370 -3.065 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.200 -6.032 -4.946 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.417 -4.826 -5.426 1.00 0.00 H new ATOM 0 HD13 LEU A 70 3.639 -6.537 -5.863 1.00 0.00 H new ATOM 0 HD21 LEU A 70 2.674 -7.632 -3.102 1.00 0.00 H new ATOM 0 HD22 LEU A 70 4.145 -8.240 -3.898 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.234 -7.583 -2.247 1.00 0.00 H new ATOM 1088 N LEU A 71 7.911 -3.586 -3.505 1.00 0.00 N ATOM 1089 CA LEU A 71 9.255 -3.128 -3.815 1.00 0.00 C ATOM 1090 C LEU A 71 10.037 -2.937 -2.513 1.00 0.00 C ATOM 1091 O LEU A 71 11.216 -3.276 -2.438 1.00 0.00 O ATOM 1092 CB LEU A 71 9.206 -1.875 -4.692 1.00 0.00 C ATOM 1093 CG LEU A 71 9.284 -2.110 -6.201 1.00 0.00 C ATOM 1094 CD1 LEU A 71 8.252 -1.257 -6.943 1.00 0.00 C ATOM 1095 CD2 LEU A 71 10.703 -1.873 -6.721 1.00 0.00 C ATOM 0 H LEU A 71 7.181 -2.886 -3.637 1.00 0.00 H new ATOM 0 HA LEU A 71 9.787 -3.878 -4.400 1.00 0.00 H new ATOM 0 HB2 LEU A 71 8.282 -1.340 -4.475 1.00 0.00 H new ATOM 0 HB3 LEU A 71 10.029 -1.221 -4.403 1.00 0.00 H new ATOM 0 HG LEU A 71 9.040 -3.154 -6.397 1.00 0.00 H new ATOM 0 HD11 LEU A 71 8.329 -1.443 -8.014 1.00 0.00 H new ATOM 0 HD12 LEU A 71 7.251 -1.517 -6.600 1.00 0.00 H new ATOM 0 HD13 LEU A 71 8.441 -0.202 -6.744 1.00 0.00 H new ATOM 0 HD21 LEU A 71 10.730 -2.047 -7.797 1.00 0.00 H new ATOM 0 HD22 LEU A 71 11.000 -0.845 -6.512 1.00 0.00 H new ATOM 0 HD23 LEU A 71 11.391 -2.558 -6.225 1.00 0.00 H new ATOM 1107 N GLN A 72 9.347 -2.394 -1.520 1.00 0.00 N ATOM 1108 CA GLN A 72 9.961 -2.154 -0.226 1.00 0.00 C ATOM 1109 C GLN A 72 10.161 -3.475 0.520 1.00 0.00 C ATOM 1110 O GLN A 72 11.199 -3.689 1.144 1.00 0.00 O ATOM 1111 CB GLN A 72 9.127 -1.177 0.604 1.00 0.00 C ATOM 1112 CG GLN A 72 8.519 -1.873 1.823 1.00 0.00 C ATOM 1113 CD GLN A 72 7.779 -0.873 2.714 1.00 0.00 C ATOM 1114 OE1 GLN A 72 8.230 -0.506 3.787 1.00 0.00 O ATOM 1115 NE2 GLN A 72 6.622 -0.453 2.211 1.00 0.00 N ATOM 0 H GLN A 72 8.369 -2.114 -1.586 1.00 0.00 H new ATOM 0 HA GLN A 72 10.938 -1.699 -0.388 1.00 0.00 H new ATOM 0 HB2 GLN A 72 9.752 -0.346 0.930 1.00 0.00 H new ATOM 0 HB3 GLN A 72 8.333 -0.756 -0.013 1.00 0.00 H new ATOM 0 HG2 GLN A 72 7.831 -2.652 1.495 1.00 0.00 H new ATOM 0 HG3 GLN A 72 9.306 -2.363 2.396 1.00 0.00 H new ATOM 0 HE21 GLN A 72 6.303 -0.800 1.307 1.00 0.00 H new ATOM 0 HE22 GLN A 72 6.054 0.217 2.729 1.00 0.00 H new ATOM 1124 N LEU A 73 9.150 -4.327 0.431 1.00 0.00 N ATOM 1125 CA LEU A 73 9.202 -5.621 1.089 1.00 0.00 C ATOM 1126 C LEU A 73 10.424 -6.395 0.590 1.00 0.00 C ATOM 1127 O LEU A 73 11.180 -6.950 1.386 1.00 0.00 O ATOM 1128 CB LEU A 73 7.881 -6.371 0.902 1.00 0.00 C ATOM 1129 CG LEU A 73 6.984 -6.468 2.138 1.00 0.00 C ATOM 1130 CD1 LEU A 73 7.121 -5.221 3.014 1.00 0.00 C ATOM 1131 CD2 LEU A 73 5.531 -6.733 1.741 1.00 0.00 C ATOM 0 H LEU A 73 8.290 -4.146 -0.087 1.00 0.00 H new ATOM 0 HA LEU A 73 9.322 -5.496 2.165 1.00 0.00 H new ATOM 0 HB2 LEU A 73 7.318 -5.883 0.107 1.00 0.00 H new ATOM 0 HB3 LEU A 73 8.105 -7.381 0.560 1.00 0.00 H new ATOM 0 HG LEU A 73 7.315 -7.318 2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 73 6.473 -5.316 3.885 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.156 -5.118 3.341 1.00 0.00 H new ATOM 0 HD13 LEU A 73 6.832 -4.340 2.441 1.00 0.00 H new ATOM 0 HD21 LEU A 73 4.915 -6.798 2.638 1.00 0.00 H new ATOM 0 HD22 LEU A 73 5.172 -5.919 1.112 1.00 0.00 H new ATOM 0 HD23 LEU A 73 5.470 -7.672 1.190 1.00 0.00 H new ATOM 1143 N GLY A 74 10.580 -6.406 -0.726 1.00 0.00 N ATOM 1144 CA GLY A 74 11.697 -7.102 -1.341 1.00 0.00 C ATOM 1145 C GLY A 74 11.206 -8.187 -2.301 1.00 0.00 C ATOM 1146 O GLY A 74 11.830 -9.240 -2.425 1.00 0.00 O ATOM 0 H GLY A 74 9.951 -5.944 -1.383 1.00 0.00 H new ATOM 0 HA2 GLY A 74 12.321 -6.390 -1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 74 12.321 -7.551 -0.568 1.00 0.00 H new ATOM 1150 N TYR A 75 10.092 -7.894 -2.955 1.00 0.00 N ATOM 1151 CA TYR A 75 9.509 -8.832 -3.899 1.00 0.00 C ATOM 1152 C TYR A 75 9.729 -8.367 -5.340 1.00 0.00 C ATOM 1153 O TYR A 75 9.766 -9.182 -6.260 1.00 0.00 O ATOM 1154 CB TYR A 75 8.008 -8.849 -3.605 1.00 0.00 C ATOM 1155 CG TYR A 75 7.641 -9.517 -2.278 1.00 0.00 C ATOM 1156 CD1 TYR A 75 7.630 -10.893 -2.178 1.00 0.00 C ATOM 1157 CD2 TYR A 75 7.322 -8.743 -1.181 1.00 0.00 C ATOM 1158 CE1 TYR A 75 7.285 -11.522 -0.929 1.00 0.00 C ATOM 1159 CE2 TYR A 75 6.977 -9.371 0.068 1.00 0.00 C ATOM 1160 CZ TYR A 75 6.976 -10.730 0.132 1.00 0.00 C ATOM 1161 OH TYR A 75 6.650 -11.323 1.312 1.00 0.00 O ATOM 0 H TYR A 75 9.577 -7.020 -2.850 1.00 0.00 H new ATOM 0 HA TYR A 75 9.966 -9.816 -3.794 1.00 0.00 H new ATOM 0 HB2 TYR A 75 7.638 -7.824 -3.598 1.00 0.00 H new ATOM 0 HB3 TYR A 75 7.495 -9.368 -4.415 1.00 0.00 H new ATOM 0 HD1 TYR A 75 7.880 -11.499 -3.036 1.00 0.00 H new ATOM 0 HD2 TYR A 75 7.331 -7.666 -1.259 1.00 0.00 H new ATOM 0 HE1 TYR A 75 7.272 -12.598 -0.837 1.00 0.00 H new ATOM 0 HE2 TYR A 75 6.725 -8.777 0.934 1.00 0.00 H new ATOM 0 HH TYR A 75 6.531 -10.637 2.001 1.00 0.00 H new