USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 505 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 25 SER OG : rot -175:sc= 0.664 USER MOD Set 1.2: A 42 LYS NZ :NH3+ -134:sc= 0.755 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 26 TYR OH : rot 150:sc= -1.98 USER MOD Single : A 30 THR OG1 : rot -63:sc= 1.19 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00487 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot 26:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 163:sc= -0.013 (180deg=-0.247) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 89:sc= 0.997 USER MOD Single : A 62 MET CE :methyl -116:sc= -2.34 (180deg=-4.99!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= -1.74 K(o=-1.7,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -9.658 -3.268 -14.396 1.00 1.73 N ATOM 114 CA CYS A 10 -8.865 -4.433 -14.011 1.00 1.73 C ATOM 115 C CYS A 10 -9.720 -5.432 -13.236 1.00 1.76 C ATOM 116 O CYS A 10 -10.671 -5.056 -12.550 1.00 2.04 O ATOM 117 CB CYS A 10 -7.680 -4.011 -13.137 1.00 1.70 C ATOM 118 SG CYS A 10 -6.241 -3.666 -14.183 1.00 2.06 S ATOM 0 HA CYS A 10 -8.496 -4.902 -14.923 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -7.941 -3.126 -12.557 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.442 -4.800 -12.424 1.00 1.70 H new ATOM 123 N PHE A 11 -9.368 -6.708 -13.355 1.00 1.84 N ATOM 124 CA PHE A 11 -10.106 -7.761 -12.663 1.00 1.87 C ATOM 125 C PHE A 11 -9.140 -8.725 -11.984 1.00 1.89 C ATOM 126 O PHE A 11 -9.299 -9.066 -10.811 1.00 2.03 O ATOM 127 CB PHE A 11 -10.980 -8.540 -13.646 1.00 2.02 C ATOM 128 CG PHE A 11 -12.170 -7.696 -14.036 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.202 -7.475 -13.115 1.00 2.39 C ATOM 130 CD2 PHE A 11 -12.241 -7.133 -15.316 1.00 2.35 C ATOM 131 CE1 PHE A 11 -14.305 -6.691 -13.476 1.00 2.43 C ATOM 132 CE2 PHE A 11 -13.343 -6.349 -15.675 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.376 -6.129 -14.756 1.00 2.16 C ATOM 0 H PHE A 11 -8.584 -7.037 -13.918 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.741 -7.290 -11.912 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -10.403 -8.806 -14.532 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.315 -9.473 -13.192 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -13.147 -7.909 -12.127 1.00 2.39 H new ATOM 0 HD2 PHE A 11 -11.445 -7.304 -16.026 1.00 2.35 H new ATOM 0 HE1 PHE A 11 -15.101 -6.520 -12.766 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -13.397 -5.913 -16.662 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.227 -5.526 -15.035 1.00 2.16 H new ATOM 143 N ASN A 12 -8.136 -9.158 -12.736 1.00 1.97 N ATOM 144 CA ASN A 12 -7.138 -10.083 -12.205 1.00 2.02 C ATOM 145 C ASN A 12 -5.986 -9.311 -11.571 1.00 1.88 C ATOM 146 O ASN A 12 -5.035 -8.920 -12.248 1.00 1.90 O ATOM 147 CB ASN A 12 -6.589 -10.976 -13.319 1.00 2.19 C ATOM 148 CG ASN A 12 -6.166 -12.319 -12.734 1.00 2.61 C ATOM 149 OD1 ASN A 12 -5.417 -12.371 -11.759 1.00 3.12 O ATOM 150 ND2 ASN A 12 -6.608 -13.421 -13.277 1.00 3.11 N ATOM 0 H ASN A 12 -7.990 -8.887 -13.708 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.620 -10.704 -11.450 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -7.348 -11.125 -14.087 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.739 -10.493 -13.800 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -6.332 -14.325 -12.893 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -7.229 -13.378 -14.085 1.00 3.11 H new ATOM 157 N LEU A 13 -6.084 -9.096 -10.262 1.00 1.77 N ATOM 158 CA LEU A 13 -5.046 -8.366 -9.538 1.00 1.64 C ATOM 159 C LEU A 13 -3.710 -9.093 -9.639 1.00 1.72 C ATOM 160 O LEU A 13 -3.658 -10.311 -9.804 1.00 1.94 O ATOM 161 CB LEU A 13 -5.426 -8.221 -8.066 1.00 1.56 C ATOM 162 CG LEU A 13 -6.755 -7.473 -7.957 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.316 -7.632 -6.545 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.525 -5.988 -8.251 1.00 1.39 C ATOM 0 H LEU A 13 -6.863 -9.413 -9.685 1.00 1.77 H new ATOM 0 HA LEU A 13 -4.953 -7.378 -9.989 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.510 -9.204 -7.602 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.646 -7.680 -7.529 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.464 -7.883 -8.676 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.263 -7.099 -6.468 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.477 -8.689 -6.334 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -6.609 -7.222 -5.824 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.471 -5.451 -8.174 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -5.816 -5.580 -7.530 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.124 -5.874 -9.258 1.00 1.39 H new ATOM 176 N ALA A 14 -2.626 -8.327 -9.540 1.00 1.59 N ATOM 177 CA ALA A 14 -1.287 -8.902 -9.622 1.00 1.66 C ATOM 178 C ALA A 14 -0.877 -9.496 -8.279 1.00 1.65 C ATOM 179 O ALA A 14 -1.132 -8.916 -7.223 1.00 1.57 O ATOM 180 CB ALA A 14 -0.271 -7.833 -10.024 1.00 1.59 C ATOM 0 H ALA A 14 -2.648 -7.316 -9.404 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.305 -9.689 -10.376 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.722 -8.278 -10.081 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.541 -7.422 -10.997 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.269 -7.035 -9.281 1.00 1.59 H new ATOM 186 N ASN A 15 -0.236 -10.660 -8.331 1.00 1.79 N ATOM 187 CA ASN A 15 0.211 -11.327 -7.113 1.00 1.82 C ATOM 188 C ASN A 15 1.707 -11.110 -6.910 1.00 1.80 C ATOM 189 O ASN A 15 2.180 -10.953 -5.784 1.00 1.76 O ATOM 190 CB ASN A 15 -0.070 -12.829 -7.189 1.00 2.04 C ATOM 191 CG ASN A 15 -0.265 -13.382 -5.781 1.00 2.36 C ATOM 192 OD1 ASN A 15 0.654 -13.961 -5.201 1.00 2.95 O ATOM 193 ND2 ASN A 15 -1.420 -13.236 -5.191 1.00 2.78 N ATOM 0 H ASN A 15 -0.016 -11.157 -9.194 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.337 -10.900 -6.273 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -0.960 -13.013 -7.790 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.758 -13.340 -7.681 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -1.561 -13.602 -4.249 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -2.181 -12.756 -5.672 1.00 2.78 H new ATOM 200 N ARG A 16 2.444 -11.099 -8.016 1.00 1.88 N ATOM 201 CA ARG A 16 3.888 -10.894 -7.955 1.00 1.89 C ATOM 202 C ARG A 16 4.205 -9.414 -7.777 1.00 1.70 C ATOM 203 O ARG A 16 3.857 -8.585 -8.617 1.00 1.66 O ATOM 204 CB ARG A 16 4.557 -11.398 -9.236 1.00 2.03 C ATOM 205 CG ARG A 16 4.611 -12.926 -9.219 1.00 2.27 C ATOM 206 CD ARG A 16 5.934 -13.384 -8.606 1.00 2.52 C ATOM 207 NE ARG A 16 6.992 -13.414 -9.619 1.00 3.05 N ATOM 208 CZ ARG A 16 6.974 -14.280 -10.643 1.00 3.51 C ATOM 209 NH1 ARG A 16 5.999 -15.144 -10.786 1.00 3.65 N ATOM 210 NH2 ARG A 16 7.946 -14.260 -11.515 1.00 4.27 N ATOM 0 H ARG A 16 2.071 -11.228 -8.956 1.00 1.88 H new ATOM 0 HA ARG A 16 4.273 -11.455 -7.103 1.00 1.89 H new ATOM 0 HB2 ARG A 16 4.002 -11.053 -10.108 1.00 2.03 H new ATOM 0 HB3 ARG A 16 5.564 -10.989 -9.317 1.00 2.03 H new ATOM 0 HG2 ARG A 16 3.775 -13.323 -8.644 1.00 2.27 H new ATOM 0 HG3 ARG A 16 4.514 -13.315 -10.233 1.00 2.27 H new ATOM 0 HD2 ARG A 16 6.218 -12.711 -7.797 1.00 2.52 H new ATOM 0 HD3 ARG A 16 5.814 -14.375 -8.169 1.00 2.52 H new ATOM 0 HE ARG A 16 7.767 -12.755 -9.543 1.00 3.05 H new ATOM 0 HH11 ARG A 16 5.234 -15.167 -10.111 1.00 3.65 H new ATOM 0 HH12 ARG A 16 6.005 -15.794 -11.572 1.00 3.65 H new ATOM 0 HH21 ARG A 16 8.709 -13.590 -11.413 1.00 4.27 H new ATOM 0 HH22 ARG A 16 7.943 -14.914 -12.298 1.00 4.27 H new ATOM 224 N LYS A 17 4.867 -9.090 -6.668 1.00 1.67 N ATOM 225 CA LYS A 17 5.226 -7.703 -6.382 1.00 1.53 C ATOM 226 C LYS A 17 6.104 -7.130 -7.493 1.00 1.51 C ATOM 227 O LYS A 17 7.092 -7.739 -7.900 1.00 1.61 O ATOM 228 CB LYS A 17 5.973 -7.602 -5.048 1.00 1.59 C ATOM 229 CG LYS A 17 7.225 -8.483 -5.084 1.00 1.98 C ATOM 230 CD LYS A 17 7.630 -8.851 -3.655 1.00 2.07 C ATOM 231 CE LYS A 17 8.300 -10.227 -3.652 1.00 2.71 C ATOM 232 NZ LYS A 17 9.659 -10.119 -4.251 1.00 3.18 N ATOM 0 H LYS A 17 5.163 -9.761 -5.959 1.00 1.67 H new ATOM 0 HA LYS A 17 4.302 -7.128 -6.323 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.252 -6.566 -4.855 1.00 1.59 H new ATOM 0 HB3 LYS A 17 5.321 -7.914 -4.232 1.00 1.59 H new ATOM 0 HG2 LYS A 17 7.031 -9.386 -5.663 1.00 1.98 H new ATOM 0 HG3 LYS A 17 8.040 -7.956 -5.580 1.00 1.98 H new ATOM 0 HD2 LYS A 17 8.313 -8.102 -3.255 1.00 2.07 H new ATOM 0 HD3 LYS A 17 6.753 -8.861 -3.008 1.00 2.07 H new ATOM 0 HE2 LYS A 17 8.369 -10.607 -2.633 1.00 2.71 H new ATOM 0 HE3 LYS A 17 7.697 -10.938 -4.217 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 10.115 -11.054 -4.249 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 9.581 -9.774 -5.229 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 10.232 -9.454 -3.694 1.00 3.18 H new ATOM 246 N ILE A 18 5.729 -5.948 -7.974 1.00 1.40 N ATOM 247 CA ILE A 18 6.484 -5.292 -9.037 1.00 1.41 C ATOM 248 C ILE A 18 7.575 -4.398 -8.429 1.00 1.34 C ATOM 249 O ILE A 18 7.334 -3.727 -7.426 1.00 1.25 O ATOM 250 CB ILE A 18 5.547 -4.438 -9.897 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.394 -5.308 -10.405 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.315 -3.865 -11.090 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.371 -4.432 -11.132 1.00 1.39 C ATOM 0 H ILE A 18 4.914 -5.429 -7.648 1.00 1.40 H new ATOM 0 HA ILE A 18 6.948 -6.056 -9.660 1.00 1.41 H new ATOM 0 HB ILE A 18 5.153 -3.618 -9.296 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.774 -6.076 -11.079 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.919 -5.823 -9.570 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.643 -3.259 -11.698 1.00 1.42 H new ATOM 0 HG22 ILE A 18 7.137 -3.246 -10.730 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.712 -4.681 -11.693 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.551 -5.053 -11.493 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.982 -3.681 -10.445 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.850 -3.937 -11.977 1.00 1.39 H new ATOM 265 N PRO A 19 8.787 -4.372 -9.014 1.00 1.42 N ATOM 266 CA PRO A 19 9.882 -3.541 -8.481 1.00 1.41 C ATOM 267 C PRO A 19 9.758 -2.073 -8.881 1.00 1.34 C ATOM 268 O PRO A 19 9.046 -1.727 -9.823 1.00 1.33 O ATOM 269 CB PRO A 19 11.117 -4.176 -9.107 1.00 1.55 C ATOM 270 CG PRO A 19 10.656 -4.905 -10.363 1.00 1.63 C ATOM 271 CD PRO A 19 9.150 -5.150 -10.224 1.00 1.56 C ATOM 0 HA PRO A 19 9.896 -3.521 -7.391 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.859 -3.416 -9.353 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.589 -4.869 -8.411 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.868 -4.310 -11.252 1.00 1.63 H new ATOM 0 HG3 PRO A 19 11.189 -5.849 -10.477 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.604 -4.806 -11.102 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.924 -6.210 -10.103 1.00 1.56 H new ATOM 279 N LEU A 20 10.453 -1.216 -8.139 1.00 1.32 N ATOM 280 CA LEU A 20 10.413 0.219 -8.406 1.00 1.31 C ATOM 281 C LEU A 20 11.342 0.589 -9.557 1.00 1.40 C ATOM 282 O LEU A 20 11.005 1.417 -10.404 1.00 1.43 O ATOM 283 CB LEU A 20 10.826 1.007 -7.159 1.00 1.31 C ATOM 284 CG LEU A 20 10.005 0.537 -5.955 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.607 1.108 -4.670 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.559 1.022 -6.101 1.00 1.19 C ATOM 0 H LEU A 20 11.046 -1.486 -7.354 1.00 1.32 H new ATOM 0 HA LEU A 20 9.389 0.474 -8.679 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.889 0.866 -6.964 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.671 2.073 -7.323 1.00 1.31 H new ATOM 0 HG LEU A 20 10.020 -0.552 -5.910 1.00 1.26 H new ATOM 0 HD11 LEU A 20 10.022 0.773 -3.814 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.635 0.762 -4.565 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.594 2.197 -4.715 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.975 0.687 -5.244 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.543 2.111 -6.148 1.00 1.19 H new ATOM 0 HD23 LEU A 20 8.129 0.613 -7.015 1.00 1.19 H new ATOM 298 N GLN A 21 12.519 -0.026 -9.576 1.00 1.48 N ATOM 299 CA GLN A 21 13.499 0.251 -10.626 1.00 1.59 C ATOM 300 C GLN A 21 12.924 -0.063 -12.004 1.00 1.61 C ATOM 301 O GLN A 21 13.282 0.567 -12.999 1.00 1.69 O ATOM 302 CB GLN A 21 14.766 -0.579 -10.413 1.00 1.68 C ATOM 303 CG GLN A 21 15.909 0.011 -11.242 1.00 1.78 C ATOM 304 CD GLN A 21 17.230 -0.203 -10.514 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.443 0.338 -9.428 1.00 2.31 O ATOM 306 NE2 GLN A 21 18.142 -0.967 -11.051 1.00 2.28 N ATOM 0 H GLN A 21 12.818 -0.714 -8.885 1.00 1.48 H new ATOM 0 HA GLN A 21 13.746 1.311 -10.574 1.00 1.59 H new ATOM 0 HB2 GLN A 21 15.035 -0.587 -9.357 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.588 -1.614 -10.704 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.942 -0.462 -12.223 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.741 1.075 -11.407 1.00 1.78 H new ATOM 0 HE21 GLN A 21 17.967 -1.416 -11.950 1.00 2.28 H new ATOM 0 HE22 GLN A 21 19.030 -1.116 -10.571 1.00 2.28 H new ATOM 315 N ARG A 22 12.027 -1.041 -12.051 1.00 1.58 N ATOM 316 CA ARG A 22 11.404 -1.430 -13.311 1.00 1.64 C ATOM 317 C ARG A 22 10.105 -0.655 -13.553 1.00 1.57 C ATOM 318 O ARG A 22 9.560 -0.674 -14.655 1.00 1.65 O ATOM 319 CB ARG A 22 11.093 -2.925 -13.304 1.00 1.67 C ATOM 320 CG ARG A 22 11.078 -3.450 -14.740 1.00 1.81 C ATOM 321 CD ARG A 22 12.514 -3.618 -15.237 1.00 2.19 C ATOM 322 NE ARG A 22 13.057 -4.913 -14.821 1.00 2.69 N ATOM 323 CZ ARG A 22 14.323 -5.272 -15.077 1.00 3.31 C ATOM 324 NH1 ARG A 22 15.141 -4.469 -15.717 1.00 3.61 N ATOM 325 NH2 ARG A 22 14.752 -6.439 -14.681 1.00 4.07 N ATOM 0 H ARG A 22 11.717 -1.575 -11.239 1.00 1.58 H new ATOM 0 HA ARG A 22 12.107 -1.198 -14.111 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.840 -3.460 -12.718 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.128 -3.104 -12.830 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.553 -4.404 -14.784 1.00 1.81 H new ATOM 0 HG3 ARG A 22 10.537 -2.758 -15.386 1.00 1.81 H new ATOM 0 HD2 ARG A 22 12.540 -3.539 -16.324 1.00 2.19 H new ATOM 0 HD3 ARG A 22 13.136 -2.814 -14.845 1.00 2.19 H new ATOM 0 HE ARG A 22 12.452 -5.563 -14.320 1.00 2.69 H new ATOM 0 HH11 ARG A 22 14.817 -3.554 -16.029 1.00 3.61 H new ATOM 0 HH12 ARG A 22 16.101 -4.760 -15.902 1.00 3.61 H new ATOM 0 HH21 ARG A 22 14.126 -7.070 -14.181 1.00 4.07 H new ATOM 0 HH22 ARG A 22 15.714 -6.720 -14.872 1.00 4.07 H new ATOM 339 N LEU A 23 9.605 0.020 -12.516 1.00 1.46 N ATOM 340 CA LEU A 23 8.365 0.781 -12.648 1.00 1.41 C ATOM 341 C LEU A 23 8.576 2.020 -13.514 1.00 1.51 C ATOM 342 O LEU A 23 9.623 2.665 -13.463 1.00 1.58 O ATOM 343 CB LEU A 23 7.850 1.215 -11.268 1.00 1.30 C ATOM 344 CG LEU A 23 6.725 0.281 -10.818 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.381 0.557 -9.348 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.488 0.525 -11.690 1.00 1.22 C ATOM 0 H LEU A 23 10.033 0.055 -11.591 1.00 1.46 H new ATOM 0 HA LEU A 23 7.629 0.133 -13.124 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.664 1.195 -10.543 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.487 2.242 -11.311 1.00 1.30 H new ATOM 0 HG LEU A 23 7.048 -0.755 -10.921 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.579 -0.110 -9.031 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.262 0.385 -8.730 1.00 1.12 H new ATOM 0 HD13 LEU A 23 6.057 1.592 -9.238 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.683 -0.138 -11.373 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.167 1.561 -11.584 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.733 0.326 -12.733 1.00 1.22 H new ATOM 358 N GLU A 24 7.556 2.344 -14.302 1.00 1.55 N ATOM 359 CA GLU A 24 7.613 3.511 -15.177 1.00 1.66 C ATOM 360 C GLU A 24 6.516 4.504 -14.800 1.00 1.63 C ATOM 361 O GLU A 24 6.735 5.715 -14.774 1.00 1.71 O ATOM 362 CB GLU A 24 7.432 3.098 -16.639 1.00 1.79 C ATOM 363 CG GLU A 24 8.083 4.142 -17.549 1.00 2.10 C ATOM 364 CD GLU A 24 7.324 4.209 -18.870 1.00 2.48 C ATOM 365 OE1 GLU A 24 7.333 3.222 -19.587 1.00 2.89 O ATOM 366 OE2 GLU A 24 6.744 5.247 -19.146 1.00 3.03 O ATOM 0 H GLU A 24 6.684 1.818 -14.353 1.00 1.55 H new ATOM 0 HA GLU A 24 8.590 3.979 -15.055 1.00 1.66 H new ATOM 0 HB2 GLU A 24 7.882 2.120 -16.810 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.371 3.006 -16.873 1.00 1.79 H new ATOM 0 HG2 GLU A 24 8.076 5.118 -17.064 1.00 2.10 H new ATOM 0 HG3 GLU A 24 9.126 3.883 -17.729 1.00 2.10 H new ATOM 373 N SER A 25 5.330 3.973 -14.506 1.00 1.54 N ATOM 374 CA SER A 25 4.199 4.811 -14.127 1.00 1.52 C ATOM 375 C SER A 25 3.063 3.942 -13.598 1.00 1.41 C ATOM 376 O SER A 25 3.181 2.718 -13.533 1.00 1.40 O ATOM 377 CB SER A 25 3.696 5.614 -15.326 1.00 1.67 C ATOM 378 OG SER A 25 3.463 4.731 -16.417 1.00 2.07 O ATOM 0 H SER A 25 5.130 2.973 -14.523 1.00 1.54 H new ATOM 0 HA SER A 25 4.531 5.500 -13.351 1.00 1.52 H new ATOM 0 HB2 SER A 25 2.778 6.141 -15.067 1.00 1.67 H new ATOM 0 HB3 SER A 25 4.429 6.371 -15.605 1.00 1.67 H new ATOM 0 HG SER A 25 3.215 5.250 -17.211 1.00 2.07 H new ATOM 384 N TYR A 26 1.960 4.581 -13.222 1.00 1.39 N ATOM 385 CA TYR A 26 0.813 3.843 -12.704 1.00 1.30 C ATOM 386 C TYR A 26 -0.487 4.594 -12.999 1.00 1.36 C ATOM 387 O TYR A 26 -0.493 5.816 -13.154 1.00 1.44 O ATOM 388 CB TYR A 26 0.969 3.589 -11.189 1.00 1.15 C ATOM 389 CG TYR A 26 0.724 4.852 -10.383 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.486 6.003 -10.626 1.00 1.74 C ATOM 391 CD2 TYR A 26 -0.266 4.866 -9.393 1.00 1.57 C ATOM 392 CE1 TYR A 26 1.256 7.164 -9.879 1.00 1.73 C ATOM 393 CE2 TYR A 26 -0.495 6.029 -8.647 1.00 1.62 C ATOM 394 CZ TYR A 26 0.267 7.178 -8.891 1.00 1.19 C ATOM 395 OH TYR A 26 0.040 8.323 -8.156 1.00 1.28 O ATOM 0 H TYR A 26 1.836 5.593 -13.265 1.00 1.39 H new ATOM 0 HA TYR A 26 0.769 2.877 -13.207 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.269 2.815 -10.875 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.972 3.214 -10.984 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.250 5.994 -11.389 1.00 1.74 H new ATOM 0 HD2 TYR A 26 -0.853 3.980 -9.205 1.00 1.57 H new ATOM 0 HE1 TYR A 26 1.844 8.051 -10.066 1.00 1.73 H new ATOM 0 HE2 TYR A 26 -1.259 6.040 -7.884 1.00 1.62 H new ATOM 0 HH TYR A 26 -0.902 8.358 -7.888 1.00 1.28 H new ATOM 405 N ARG A 27 -1.581 3.847 -13.078 1.00 1.34 N ATOM 406 CA ARG A 27 -2.881 4.452 -13.360 1.00 1.42 C ATOM 407 C ARG A 27 -3.970 3.812 -12.505 1.00 1.32 C ATOM 408 O ARG A 27 -4.113 2.590 -12.468 1.00 1.29 O ATOM 409 CB ARG A 27 -3.242 4.278 -14.836 1.00 1.57 C ATOM 410 CG ARG A 27 -4.192 5.399 -15.263 1.00 1.91 C ATOM 411 CD ARG A 27 -4.680 5.139 -16.690 1.00 2.15 C ATOM 412 NE ARG A 27 -3.793 5.780 -17.664 1.00 2.51 N ATOM 413 CZ ARG A 27 -3.980 5.658 -18.986 1.00 2.96 C ATOM 414 NH1 ARG A 27 -4.974 4.953 -19.472 1.00 3.26 N ATOM 415 NH2 ARG A 27 -3.157 6.252 -19.807 1.00 3.60 N ATOM 0 H ARG A 27 -1.598 2.835 -12.953 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.813 5.514 -13.123 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.340 4.299 -15.447 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.712 3.308 -14.995 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -5.041 5.450 -14.581 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -3.683 6.361 -15.211 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -4.719 4.066 -16.877 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -5.694 5.520 -16.808 1.00 2.15 H new ATOM 0 HE ARG A 27 -3.008 6.337 -17.326 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -5.623 4.484 -18.840 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -5.097 4.874 -20.481 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -2.380 6.803 -19.441 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -3.291 6.165 -20.814 1.00 3.60 H new ATOM 429 N ARG A 28 -4.739 4.655 -11.822 1.00 1.31 N ATOM 430 CA ARG A 28 -5.821 4.167 -10.972 1.00 1.25 C ATOM 431 C ARG A 28 -7.170 4.474 -11.610 1.00 1.35 C ATOM 432 O ARG A 28 -7.331 5.476 -12.307 1.00 1.48 O ATOM 433 CB ARG A 28 -5.759 4.821 -9.590 1.00 1.26 C ATOM 434 CG ARG A 28 -6.778 4.155 -8.660 1.00 1.25 C ATOM 435 CD ARG A 28 -6.302 4.255 -7.206 1.00 1.52 C ATOM 436 NE ARG A 28 -7.138 5.193 -6.452 1.00 1.69 N ATOM 437 CZ ARG A 28 -7.165 5.207 -5.112 1.00 2.01 C ATOM 438 NH1 ARG A 28 -6.432 4.376 -4.409 1.00 2.51 N ATOM 439 NH2 ARG A 28 -7.932 6.063 -4.495 1.00 2.49 N ATOM 0 H ARG A 28 -4.635 5.670 -11.839 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.705 3.089 -10.862 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.756 4.724 -9.175 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.969 5.888 -9.672 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.750 4.636 -8.767 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.908 3.109 -8.938 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -6.337 3.271 -6.738 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -5.263 4.584 -7.180 1.00 1.52 H new ATOM 0 HE ARG A 28 -7.719 5.857 -6.964 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -5.828 3.704 -4.882 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -6.466 4.402 -3.390 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -8.505 6.714 -5.032 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -7.959 6.081 -3.476 1.00 2.49 H new ATOM 453 N ILE A 29 -8.137 3.597 -11.366 1.00 1.33 N ATOM 454 CA ILE A 29 -9.471 3.775 -11.923 1.00 1.45 C ATOM 455 C ILE A 29 -10.524 3.707 -10.820 1.00 1.43 C ATOM 456 O ILE A 29 -10.432 2.892 -9.902 1.00 1.36 O ATOM 457 CB ILE A 29 -9.761 2.690 -12.962 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.634 2.656 -13.998 1.00 1.57 C ATOM 459 CG2 ILE A 29 -11.082 2.998 -13.664 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.782 1.412 -14.875 1.00 1.70 C ATOM 0 H ILE A 29 -8.023 2.762 -10.791 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.512 4.755 -12.399 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.827 1.723 -12.464 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.666 3.554 -14.615 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.666 2.647 -13.497 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -11.289 2.225 -14.404 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.887 3.022 -12.930 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -11.014 3.966 -14.160 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.979 1.389 -15.612 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.728 0.519 -14.252 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.744 1.440 -15.387 1.00 1.70 H new ATOM 472 N THR A 30 -11.527 4.573 -10.926 1.00 1.59 N ATOM 473 CA THR A 30 -12.601 4.609 -9.938 1.00 1.64 C ATOM 474 C THR A 30 -13.791 5.400 -10.477 1.00 1.87 C ATOM 475 O THR A 30 -14.508 6.061 -9.727 1.00 2.31 O ATOM 476 CB THR A 30 -12.112 5.255 -8.639 1.00 1.74 C ATOM 477 OG1 THR A 30 -13.199 5.369 -7.730 1.00 2.30 O ATOM 478 CG2 THR A 30 -11.545 6.644 -8.937 1.00 2.22 C ATOM 0 H THR A 30 -11.619 5.254 -11.679 1.00 1.59 H new ATOM 0 HA THR A 30 -12.910 3.584 -9.735 1.00 1.64 H new ATOM 0 HB THR A 30 -11.332 4.635 -8.197 1.00 1.74 H new ATOM 0 HG1 THR A 30 -13.883 5.959 -8.110 1.00 2.30 H new ATOM 0 HG21 THR A 30 -11.198 7.102 -8.011 1.00 2.22 H new ATOM 0 HG22 THR A 30 -10.711 6.555 -9.633 1.00 2.22 H new ATOM 0 HG23 THR A 30 -12.322 7.267 -9.380 1.00 2.22 H new ATOM 486 N SER A 31 -13.987 5.325 -11.791 1.00 2.05 N ATOM 487 CA SER A 31 -15.086 6.037 -12.430 1.00 2.29 C ATOM 488 C SER A 31 -16.417 5.354 -12.127 1.00 2.24 C ATOM 489 O SER A 31 -16.488 4.436 -11.309 1.00 2.70 O ATOM 490 CB SER A 31 -14.883 6.085 -13.945 1.00 3.07 C ATOM 491 OG SER A 31 -15.410 7.304 -14.452 1.00 3.47 O ATOM 0 H SER A 31 -13.404 4.783 -12.428 1.00 2.05 H new ATOM 0 HA SER A 31 -15.103 7.052 -12.033 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.822 6.007 -14.184 1.00 3.07 H new ATOM 0 HB3 SER A 31 -15.379 5.237 -14.417 1.00 3.07 H new ATOM 0 HG SER A 31 -15.280 7.338 -15.423 1.00 3.47 H new ATOM 497 N GLY A 32 -17.470 5.814 -12.796 1.00 2.23 N ATOM 498 CA GLY A 32 -18.800 5.244 -12.596 1.00 2.54 C ATOM 499 C GLY A 32 -19.151 4.219 -13.680 1.00 2.44 C ATOM 500 O GLY A 32 -20.156 3.516 -13.574 1.00 2.68 O ATOM 0 H GLY A 32 -17.430 6.573 -13.476 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.847 4.768 -11.617 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -19.542 6.043 -12.598 1.00 2.54 H new ATOM 504 N LYS A 33 -18.322 4.136 -14.725 1.00 2.37 N ATOM 505 CA LYS A 33 -18.579 3.189 -15.807 1.00 2.49 C ATOM 506 C LYS A 33 -17.740 1.925 -15.631 1.00 2.30 C ATOM 507 O LYS A 33 -17.370 1.269 -16.604 1.00 2.48 O ATOM 508 CB LYS A 33 -18.245 3.820 -17.160 1.00 2.87 C ATOM 509 CG LYS A 33 -19.357 4.794 -17.558 1.00 3.62 C ATOM 510 CD LYS A 33 -20.397 4.061 -18.408 1.00 4.07 C ATOM 511 CE LYS A 33 -21.309 5.081 -19.092 1.00 4.74 C ATOM 512 NZ LYS A 33 -21.748 4.549 -20.413 1.00 5.35 N ATOM 0 H LYS A 33 -17.482 4.703 -14.842 1.00 2.37 H new ATOM 0 HA LYS A 33 -19.637 2.928 -15.775 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -17.291 4.344 -17.103 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -18.138 3.044 -17.918 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -19.827 5.209 -16.667 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -18.939 5.631 -18.117 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -19.900 3.443 -19.156 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -20.987 3.392 -17.782 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -22.176 5.287 -18.465 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -20.781 6.025 -19.226 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -22.368 5.243 -20.878 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -20.915 4.374 -21.011 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -22.268 3.659 -20.274 1.00 5.35 H new ATOM 526 N CYS A 34 -17.447 1.589 -14.377 1.00 2.10 N ATOM 527 CA CYS A 34 -16.653 0.397 -14.086 1.00 1.97 C ATOM 528 C CYS A 34 -17.325 -0.432 -12.985 1.00 2.00 C ATOM 529 O CYS A 34 -18.001 0.120 -12.116 1.00 2.06 O ATOM 530 CB CYS A 34 -15.241 0.790 -13.627 1.00 1.79 C ATOM 531 SG CYS A 34 -14.084 0.672 -15.017 1.00 1.82 S ATOM 0 H CYS A 34 -17.742 2.117 -13.556 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.584 -0.195 -14.998 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -15.247 1.806 -13.233 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.918 0.136 -12.817 1.00 1.79 H new ATOM 0 HG CYS A 34 -14.731 0.825 -16.134 1.00 1.82 H new ATOM 536 N PRO A 35 -17.153 -1.765 -13.001 1.00 2.03 N ATOM 537 CA PRO A 35 -17.761 -2.641 -11.984 1.00 2.12 C ATOM 538 C PRO A 35 -16.934 -2.709 -10.702 1.00 1.98 C ATOM 539 O PRO A 35 -17.465 -2.932 -9.614 1.00 2.08 O ATOM 540 CB PRO A 35 -17.777 -3.992 -12.687 1.00 2.27 C ATOM 541 CG PRO A 35 -16.687 -3.956 -13.753 1.00 2.22 C ATOM 542 CD PRO A 35 -16.352 -2.486 -14.020 1.00 2.06 C ATOM 0 HA PRO A 35 -18.741 -2.291 -11.660 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.594 -4.798 -11.976 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.751 -4.180 -13.138 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -15.802 -4.495 -13.415 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.028 -4.443 -14.666 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.286 -2.289 -13.907 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.626 -2.188 -15.032 1.00 2.06 H new ATOM 550 N GLN A 36 -15.627 -2.515 -10.846 1.00 1.80 N ATOM 551 CA GLN A 36 -14.729 -2.557 -9.696 1.00 1.69 C ATOM 552 C GLN A 36 -13.717 -1.417 -9.769 1.00 1.54 C ATOM 553 O GLN A 36 -13.617 -0.720 -10.779 1.00 1.55 O ATOM 554 CB GLN A 36 -13.975 -3.888 -9.649 1.00 1.77 C ATOM 555 CG GLN A 36 -14.973 -5.046 -9.730 1.00 1.97 C ATOM 556 CD GLN A 36 -14.471 -6.213 -8.886 1.00 2.66 C ATOM 557 OE1 GLN A 36 -13.331 -6.652 -9.035 1.00 3.13 O ATOM 558 NE2 GLN A 36 -15.265 -6.748 -7.998 1.00 3.28 N ATOM 0 H GLN A 36 -15.169 -2.329 -11.738 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.334 -2.452 -8.795 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.267 -3.946 -10.476 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -13.396 -3.957 -8.728 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -15.951 -4.722 -9.375 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -15.098 -5.360 -10.766 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -16.210 -6.385 -7.874 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -14.940 -7.529 -7.428 1.00 3.28 H new ATOM 567 N LYS A 37 -12.969 -1.235 -8.685 1.00 1.47 N ATOM 568 CA LYS A 37 -11.963 -0.177 -8.632 1.00 1.36 C ATOM 569 C LYS A 37 -10.618 -0.746 -8.192 1.00 1.24 C ATOM 570 O LYS A 37 -10.540 -1.543 -7.258 1.00 1.26 O ATOM 571 CB LYS A 37 -12.388 0.916 -7.649 1.00 1.41 C ATOM 572 CG LYS A 37 -12.706 0.287 -6.291 1.00 2.00 C ATOM 573 CD LYS A 37 -13.031 1.390 -5.282 1.00 2.27 C ATOM 574 CE LYS A 37 -11.750 1.823 -4.568 1.00 2.94 C ATOM 575 NZ LYS A 37 -12.102 2.568 -3.326 1.00 3.31 N ATOM 0 H LYS A 37 -13.038 -1.800 -7.838 1.00 1.47 H new ATOM 0 HA LYS A 37 -11.869 0.250 -9.630 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -11.592 1.653 -7.543 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -13.262 1.443 -8.031 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -13.550 -0.396 -6.383 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -11.857 -0.301 -5.943 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -13.482 2.242 -5.791 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -13.760 1.030 -4.556 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -11.145 0.950 -4.322 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -11.150 2.452 -5.225 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -11.231 2.863 -2.840 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -12.663 3.409 -3.572 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -12.658 1.953 -2.698 1.00 3.31 H new ATOM 589 N ALA A 38 -9.559 -0.325 -8.878 1.00 1.19 N ATOM 590 CA ALA A 38 -8.217 -0.799 -8.552 1.00 1.12 C ATOM 591 C ALA A 38 -7.162 0.085 -9.211 1.00 1.08 C ATOM 592 O ALA A 38 -7.475 1.128 -9.784 1.00 1.13 O ATOM 593 CB ALA A 38 -8.029 -2.241 -9.028 1.00 1.22 C ATOM 0 H ALA A 38 -9.602 0.336 -9.654 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.099 -0.756 -7.469 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.023 -2.579 -8.777 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -8.760 -2.884 -8.539 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.169 -2.289 -10.108 1.00 1.22 H new ATOM 599 N VAL A 39 -5.908 -0.348 -9.122 1.00 1.06 N ATOM 600 CA VAL A 39 -4.804 0.407 -9.711 1.00 1.05 C ATOM 601 C VAL A 39 -4.087 -0.440 -10.759 1.00 1.10 C ATOM 602 O VAL A 39 -4.165 -1.668 -10.752 1.00 1.14 O ATOM 603 CB VAL A 39 -3.800 0.823 -8.622 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.646 1.624 -9.238 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.510 1.691 -7.580 1.00 0.98 C ATOM 0 H VAL A 39 -5.631 -1.210 -8.652 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.213 1.300 -10.184 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.401 -0.075 -8.152 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -1.944 1.911 -8.455 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.133 1.011 -9.979 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.040 2.520 -9.718 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -3.800 1.986 -6.808 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -4.913 2.582 -8.062 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.323 1.124 -7.127 1.00 0.98 H new ATOM 615 N ILE A 40 -3.375 0.239 -11.652 1.00 1.16 N ATOM 616 CA ILE A 40 -2.625 -0.444 -12.701 1.00 1.25 C ATOM 617 C ILE A 40 -1.202 0.095 -12.743 1.00 1.21 C ATOM 618 O ILE A 40 -0.982 1.305 -12.764 1.00 1.20 O ATOM 619 CB ILE A 40 -3.282 -0.236 -14.068 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.763 -0.616 -13.985 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.587 -1.120 -15.105 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.597 0.633 -13.696 1.00 1.73 C ATOM 0 H ILE A 40 -3.301 1.256 -11.671 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.616 -1.511 -12.476 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.191 0.810 -14.361 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -5.085 -1.072 -14.921 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -4.915 -1.357 -13.200 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.053 -0.973 -16.079 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.532 -0.852 -15.164 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.680 -2.166 -14.812 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.651 0.361 -13.637 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.282 1.070 -12.749 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -5.454 1.359 -14.496 1.00 1.73 H new ATOM 634 N PHE A 41 -0.234 -0.813 -12.743 1.00 1.24 N ATOM 635 CA PHE A 41 1.167 -0.407 -12.768 1.00 1.23 C ATOM 636 C PHE A 41 1.787 -0.676 -14.133 1.00 1.38 C ATOM 637 O PHE A 41 1.388 -1.598 -14.846 1.00 1.49 O ATOM 638 CB PHE A 41 1.962 -1.171 -11.709 1.00 1.17 C ATOM 639 CG PHE A 41 1.596 -0.666 -10.335 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.853 0.664 -9.989 1.00 1.01 C ATOM 641 CD2 PHE A 41 1.002 -1.529 -9.407 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.519 1.134 -8.715 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.666 -1.060 -8.131 1.00 0.87 C ATOM 644 CZ PHE A 41 0.924 0.272 -7.785 1.00 0.85 C ATOM 0 H PHE A 41 -0.388 -1.821 -12.726 1.00 1.24 H new ATOM 0 HA PHE A 41 1.204 0.662 -12.559 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.752 -2.238 -11.783 1.00 1.17 H new ATOM 0 HB3 PHE A 41 3.031 -1.044 -11.881 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.310 1.329 -10.707 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.803 -2.556 -9.675 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.720 2.161 -8.448 1.00 0.93 H new ATOM 0 HE2 PHE A 41 0.208 -1.725 -7.414 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.664 0.635 -6.801 1.00 0.85 H new ATOM 654 N LYS A 42 2.779 0.137 -14.480 1.00 1.40 N ATOM 655 CA LYS A 42 3.470 -0.017 -15.757 1.00 1.55 C ATOM 656 C LYS A 42 4.974 -0.080 -15.522 1.00 1.55 C ATOM 657 O LYS A 42 5.554 0.791 -14.875 1.00 1.50 O ATOM 658 CB LYS A 42 3.168 1.152 -16.697 1.00 1.64 C ATOM 659 CG LYS A 42 1.660 1.420 -16.732 1.00 2.00 C ATOM 660 CD LYS A 42 1.342 2.405 -17.859 1.00 2.06 C ATOM 661 CE LYS A 42 0.117 3.239 -17.479 1.00 2.75 C ATOM 662 NZ LYS A 42 0.560 4.518 -16.858 1.00 2.95 N ATOM 0 H LYS A 42 3.121 0.904 -13.901 1.00 1.40 H new ATOM 0 HA LYS A 42 3.117 -0.939 -16.219 1.00 1.55 H new ATOM 0 HB2 LYS A 42 3.697 2.045 -16.362 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.529 0.925 -17.700 1.00 1.64 H new ATOM 0 HG2 LYS A 42 1.118 0.487 -16.886 1.00 2.00 H new ATOM 0 HG3 LYS A 42 1.330 1.826 -15.776 1.00 2.00 H new ATOM 0 HD2 LYS A 42 2.197 3.057 -18.039 1.00 2.06 H new ATOM 0 HD3 LYS A 42 1.153 1.864 -18.786 1.00 2.06 H new ATOM 0 HE2 LYS A 42 -0.487 3.442 -18.364 1.00 2.75 H new ATOM 0 HE3 LYS A 42 -0.513 2.684 -16.784 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 0.003 4.698 -15.999 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 1.568 4.453 -16.610 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 0.419 5.298 -17.531 1.00 2.95 H new ATOM 676 N THR A 43 5.595 -1.122 -16.054 1.00 1.64 N ATOM 677 CA THR A 43 7.036 -1.300 -15.899 1.00 1.67 C ATOM 678 C THR A 43 7.775 -0.614 -17.048 1.00 1.80 C ATOM 679 O THR A 43 7.189 0.168 -17.796 1.00 1.84 O ATOM 680 CB THR A 43 7.392 -2.793 -15.884 1.00 1.74 C ATOM 681 OG1 THR A 43 7.179 -3.341 -17.177 1.00 1.89 O ATOM 682 CG2 THR A 43 6.512 -3.524 -14.867 1.00 1.67 C ATOM 0 H THR A 43 5.131 -1.853 -16.593 1.00 1.64 H new ATOM 0 HA THR A 43 7.339 -0.851 -14.953 1.00 1.67 H new ATOM 0 HB THR A 43 8.439 -2.913 -15.604 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.407 -4.294 -17.170 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.768 -4.584 -14.860 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.677 -3.104 -13.875 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.464 -3.406 -15.141 1.00 1.67 H new ATOM 690 N LYS A 44 9.064 -0.915 -17.184 1.00 1.88 N ATOM 691 CA LYS A 44 9.866 -0.318 -18.250 1.00 2.01 C ATOM 692 C LYS A 44 9.978 -1.272 -19.438 1.00 2.17 C ATOM 693 O LYS A 44 10.964 -1.249 -20.175 1.00 2.32 O ATOM 694 CB LYS A 44 11.270 0.013 -17.741 1.00 2.03 C ATOM 695 CG LYS A 44 11.852 1.166 -18.561 1.00 2.23 C ATOM 696 CD LYS A 44 13.071 1.744 -17.838 1.00 2.47 C ATOM 697 CE LYS A 44 13.520 3.026 -18.540 1.00 2.77 C ATOM 698 NZ LYS A 44 12.564 4.126 -18.226 1.00 3.19 N ATOM 0 H LYS A 44 9.571 -1.560 -16.578 1.00 1.88 H new ATOM 0 HA LYS A 44 9.370 0.598 -18.569 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.231 0.286 -16.687 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.913 -0.864 -17.820 1.00 2.03 H new ATOM 0 HG2 LYS A 44 12.137 0.813 -19.552 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.099 1.941 -18.703 1.00 2.23 H new ATOM 0 HD2 LYS A 44 12.824 1.954 -16.797 1.00 2.47 H new ATOM 0 HD3 LYS A 44 13.883 1.016 -17.832 1.00 2.47 H new ATOM 0 HE2 LYS A 44 14.524 3.299 -18.215 1.00 2.77 H new ATOM 0 HE3 LYS A 44 13.566 2.866 -19.617 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 13.003 5.042 -18.450 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 11.700 4.008 -18.793 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 12.321 4.097 -17.215 1.00 3.19 H new ATOM 712 N LEU A 45 8.958 -2.108 -19.618 1.00 2.17 N ATOM 713 CA LEU A 45 8.953 -3.064 -20.721 1.00 2.34 C ATOM 714 C LEU A 45 7.729 -2.856 -21.620 1.00 2.39 C ATOM 715 O LEU A 45 7.335 -3.754 -22.363 1.00 2.52 O ATOM 716 CB LEU A 45 8.931 -4.491 -20.174 1.00 2.37 C ATOM 717 CG LEU A 45 10.360 -5.028 -20.075 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.421 -6.133 -19.019 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.784 -5.599 -21.431 1.00 2.68 C ATOM 0 H LEU A 45 8.132 -2.143 -19.020 1.00 2.17 H new ATOM 0 HA LEU A 45 9.857 -2.904 -21.309 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.458 -4.507 -19.192 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.336 -5.131 -20.825 1.00 2.37 H new ATOM 0 HG LEU A 45 11.032 -4.218 -19.792 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.440 -6.514 -18.950 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.118 -5.730 -18.053 1.00 2.44 H new ATOM 0 HD13 LEU A 45 9.749 -6.943 -19.301 1.00 2.44 H new ATOM 0 HD21 LEU A 45 11.802 -5.982 -21.362 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.110 -6.408 -21.712 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.742 -4.814 -22.186 1.00 2.68 H new ATOM 731 N ALA A 46 7.132 -1.665 -21.546 1.00 2.31 N ATOM 732 CA ALA A 46 5.957 -1.361 -22.361 1.00 2.37 C ATOM 733 C ALA A 46 4.814 -2.320 -22.036 1.00 2.36 C ATOM 734 O ALA A 46 4.057 -2.731 -22.916 1.00 2.48 O ATOM 735 CB ALA A 46 6.294 -1.468 -23.851 1.00 2.57 C ATOM 0 H ALA A 46 7.438 -0.905 -20.938 1.00 2.31 H new ATOM 0 HA ALA A 46 5.647 -0.341 -22.133 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.407 -1.238 -24.442 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.087 -0.761 -24.096 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.628 -2.481 -24.077 1.00 2.57 H new ATOM 741 N LYS A 47 4.698 -2.675 -20.758 1.00 2.22 N ATOM 742 CA LYS A 47 3.643 -3.588 -20.326 1.00 2.20 C ATOM 743 C LYS A 47 2.939 -3.045 -19.088 1.00 2.02 C ATOM 744 O LYS A 47 3.557 -2.417 -18.228 1.00 1.89 O ATOM 745 CB LYS A 47 4.227 -4.965 -20.004 1.00 2.26 C ATOM 746 CG LYS A 47 4.751 -5.611 -21.288 1.00 2.67 C ATOM 747 CD LYS A 47 3.574 -6.138 -22.112 1.00 2.87 C ATOM 748 CE LYS A 47 4.100 -6.824 -23.373 1.00 3.20 C ATOM 749 NZ LYS A 47 2.953 -7.214 -24.242 1.00 3.49 N ATOM 0 H LYS A 47 5.313 -2.349 -20.012 1.00 2.22 H new ATOM 0 HA LYS A 47 2.924 -3.679 -21.140 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.034 -4.869 -19.278 1.00 2.26 H new ATOM 0 HB3 LYS A 47 3.464 -5.598 -19.551 1.00 2.26 H new ATOM 0 HG2 LYS A 47 5.318 -4.883 -21.869 1.00 2.67 H new ATOM 0 HG3 LYS A 47 5.433 -6.426 -21.045 1.00 2.67 H new ATOM 0 HD2 LYS A 47 2.988 -6.841 -21.520 1.00 2.87 H new ATOM 0 HD3 LYS A 47 2.909 -5.317 -22.382 1.00 2.87 H new ATOM 0 HE2 LYS A 47 4.768 -6.153 -23.913 1.00 3.20 H new ATOM 0 HE3 LYS A 47 4.683 -7.705 -23.104 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 3.310 -7.681 -25.100 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 2.332 -7.869 -23.725 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 2.415 -6.365 -24.508 1.00 3.49 H new ATOM 763 N ASP A 48 1.635 -3.297 -19.006 1.00 2.03 N ATOM 764 CA ASP A 48 0.848 -2.832 -17.867 1.00 1.88 C ATOM 765 C ASP A 48 0.298 -4.019 -17.082 1.00 1.86 C ATOM 766 O ASP A 48 -0.010 -5.067 -17.650 1.00 2.00 O ATOM 767 CB ASP A 48 -0.319 -1.962 -18.338 1.00 1.92 C ATOM 768 CG ASP A 48 0.202 -0.850 -19.242 1.00 1.98 C ATOM 769 OD1 ASP A 48 1.294 -0.369 -18.986 1.00 2.28 O ATOM 770 OD2 ASP A 48 -0.497 -0.495 -20.176 1.00 2.27 O ATOM 0 H ASP A 48 1.105 -3.815 -19.707 1.00 2.03 H new ATOM 0 HA ASP A 48 1.502 -2.241 -17.225 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -1.045 -2.571 -18.876 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.836 -1.534 -17.479 1.00 1.92 H new ATOM 775 N ILE A 49 0.181 -3.843 -15.769 1.00 1.70 N ATOM 776 CA ILE A 49 -0.331 -4.908 -14.910 1.00 1.69 C ATOM 777 C ILE A 49 -1.353 -4.350 -13.923 1.00 1.56 C ATOM 778 O ILE A 49 -1.303 -3.177 -13.552 1.00 1.46 O ATOM 779 CB ILE A 49 0.815 -5.559 -14.127 1.00 1.66 C ATOM 780 CG1 ILE A 49 1.931 -5.987 -15.097 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.293 -6.782 -13.364 1.00 1.71 C ATOM 782 CD1 ILE A 49 1.403 -7.018 -16.107 1.00 2.11 C ATOM 0 H ILE A 49 0.430 -2.983 -15.280 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.809 -5.655 -15.545 1.00 1.69 H new ATOM 0 HB ILE A 49 1.217 -4.838 -13.415 1.00 1.66 H new ATOM 0 HG12 ILE A 49 2.315 -5.115 -15.626 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.764 -6.412 -14.537 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.111 -7.241 -12.809 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.487 -6.472 -12.669 1.00 1.71 H new ATOM 0 HG23 ILE A 49 -0.116 -7.504 -14.070 1.00 1.71 H new ATOM 0 HD11 ILE A 49 2.206 -7.308 -16.784 1.00 2.11 H new ATOM 0 HD12 ILE A 49 1.042 -7.898 -15.574 1.00 2.11 H new ATOM 0 HD13 ILE A 49 0.586 -6.580 -16.680 1.00 2.11 H new ATOM 794 N CYS A 50 -2.278 -5.207 -13.501 1.00 1.60 N ATOM 795 CA CYS A 50 -3.309 -4.794 -12.553 1.00 1.51 C ATOM 796 C CYS A 50 -2.780 -4.887 -11.125 1.00 1.38 C ATOM 797 O CYS A 50 -1.884 -5.678 -10.830 1.00 1.44 O ATOM 798 CB CYS A 50 -4.549 -5.679 -12.684 1.00 1.63 C ATOM 799 SG CYS A 50 -5.290 -5.442 -14.320 1.00 1.82 S ATOM 0 H CYS A 50 -2.336 -6.182 -13.796 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.579 -3.762 -12.778 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.278 -6.726 -12.544 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.271 -5.429 -11.906 1.00 1.63 H new ATOM 804 N ALA A 51 -3.340 -4.064 -10.242 1.00 1.23 N ATOM 805 CA ALA A 51 -2.915 -4.056 -8.845 1.00 1.13 C ATOM 806 C ALA A 51 -3.999 -3.448 -7.960 1.00 1.06 C ATOM 807 O ALA A 51 -4.608 -2.437 -8.307 1.00 1.05 O ATOM 808 CB ALA A 51 -1.632 -3.239 -8.685 1.00 1.03 C ATOM 0 H ALA A 51 -4.082 -3.400 -10.466 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.734 -5.087 -8.542 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.327 -3.242 -7.639 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.842 -3.679 -9.294 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.811 -2.213 -9.008 1.00 1.03 H new ATOM 814 N ASP A 52 -4.226 -4.072 -6.808 1.00 1.07 N ATOM 815 CA ASP A 52 -5.230 -3.582 -5.873 1.00 1.06 C ATOM 816 C ASP A 52 -4.578 -2.656 -4.845 1.00 0.96 C ATOM 817 O ASP A 52 -3.389 -2.787 -4.560 1.00 0.93 O ATOM 818 CB ASP A 52 -5.903 -4.748 -5.147 1.00 1.20 C ATOM 819 CG ASP A 52 -4.847 -5.655 -4.526 1.00 1.59 C ATOM 820 OD1 ASP A 52 -4.010 -6.147 -5.264 1.00 2.15 O ATOM 821 OD2 ASP A 52 -4.890 -5.843 -3.322 1.00 2.22 O ATOM 0 H ASP A 52 -3.732 -4.911 -6.502 1.00 1.07 H new ATOM 0 HA ASP A 52 -5.984 -3.032 -6.436 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -6.569 -4.369 -4.372 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -6.517 -5.316 -5.846 1.00 1.20 H new ATOM 826 N PRO A 53 -5.336 -1.706 -4.274 1.00 0.98 N ATOM 827 CA PRO A 53 -4.787 -0.763 -3.279 1.00 1.00 C ATOM 828 C PRO A 53 -4.728 -1.326 -1.856 1.00 1.09 C ATOM 829 O PRO A 53 -4.516 -0.584 -0.897 1.00 1.21 O ATOM 830 CB PRO A 53 -5.776 0.394 -3.355 1.00 1.10 C ATOM 831 CG PRO A 53 -7.090 -0.170 -3.889 1.00 1.13 C ATOM 832 CD PRO A 53 -6.773 -1.504 -4.573 1.00 1.07 C ATOM 0 HA PRO A 53 -3.751 -0.502 -3.496 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -5.921 0.842 -2.372 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.400 1.179 -4.011 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -7.803 -0.315 -3.078 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.547 0.524 -4.595 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.384 -2.315 -4.177 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -6.959 -1.460 -5.646 1.00 1.07 H new ATOM 840 N LYS A 54 -4.916 -2.638 -1.718 1.00 1.09 N ATOM 841 CA LYS A 54 -4.876 -3.261 -0.397 1.00 1.23 C ATOM 842 C LYS A 54 -3.632 -4.139 -0.230 1.00 1.25 C ATOM 843 O LYS A 54 -3.573 -4.972 0.674 1.00 1.42 O ATOM 844 CB LYS A 54 -6.121 -4.122 -0.177 1.00 1.34 C ATOM 845 CG LYS A 54 -7.374 -3.278 -0.413 1.00 1.87 C ATOM 846 CD LYS A 54 -8.614 -4.169 -0.329 1.00 2.30 C ATOM 847 CE LYS A 54 -9.687 -3.646 -1.286 1.00 2.83 C ATOM 848 NZ LYS A 54 -10.467 -4.792 -1.833 1.00 3.39 N ATOM 0 H LYS A 54 -5.094 -3.280 -2.490 1.00 1.09 H new ATOM 0 HA LYS A 54 -4.843 -2.458 0.340 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -6.111 -4.975 -0.856 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.125 -4.522 0.837 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -7.434 -2.482 0.329 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -7.323 -2.799 -1.391 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -8.354 -5.196 -0.584 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -8.997 -4.181 0.691 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -10.351 -2.957 -0.764 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -9.223 -3.087 -2.099 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -11.196 -4.436 -2.484 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -9.829 -5.433 -2.346 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -10.921 -5.307 -1.052 1.00 3.39 H new ATOM 862 N LYS A 55 -2.635 -3.953 -1.099 1.00 1.14 N ATOM 863 CA LYS A 55 -1.413 -4.748 -1.006 1.00 1.19 C ATOM 864 C LYS A 55 -0.307 -3.949 -0.326 1.00 1.18 C ATOM 865 O LYS A 55 -0.443 -2.749 -0.088 1.00 1.12 O ATOM 866 CB LYS A 55 -0.933 -5.174 -2.395 1.00 1.15 C ATOM 867 CG LYS A 55 -2.080 -5.844 -3.158 1.00 1.31 C ATOM 868 CD LYS A 55 -1.550 -7.058 -3.925 1.00 1.80 C ATOM 869 CE LYS A 55 -1.092 -8.129 -2.934 1.00 2.02 C ATOM 870 NZ LYS A 55 -0.971 -9.437 -3.637 1.00 2.31 N ATOM 0 H LYS A 55 -2.649 -3.273 -1.859 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.641 -5.636 -0.416 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -0.575 -4.306 -2.948 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.093 -5.863 -2.304 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -2.860 -6.153 -2.463 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -2.533 -5.134 -3.850 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -2.328 -7.458 -4.575 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -0.720 -6.762 -4.566 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -0.134 -7.849 -2.497 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -1.805 -8.210 -2.114 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -0.660 -10.166 -2.963 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -1.894 -9.704 -4.034 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -0.275 -9.355 -4.405 1.00 2.31 H new ATOM 884 N LYS A 56 0.795 -4.629 -0.018 1.00 1.29 N ATOM 885 CA LYS A 56 1.922 -3.975 0.632 1.00 1.34 C ATOM 886 C LYS A 56 2.868 -3.384 -0.407 1.00 1.24 C ATOM 887 O LYS A 56 3.486 -2.344 -0.182 1.00 1.23 O ATOM 888 CB LYS A 56 2.691 -4.959 1.521 1.00 1.51 C ATOM 889 CG LYS A 56 3.160 -6.159 0.692 1.00 2.15 C ATOM 890 CD LYS A 56 4.120 -7.009 1.527 1.00 2.42 C ATOM 891 CE LYS A 56 4.684 -8.138 0.664 1.00 3.16 C ATOM 892 NZ LYS A 56 5.243 -9.204 1.544 1.00 3.69 N ATOM 0 H LYS A 56 0.929 -5.622 -0.207 1.00 1.29 H new ATOM 0 HA LYS A 56 1.525 -3.174 1.256 1.00 1.34 H new ATOM 0 HB2 LYS A 56 3.549 -4.460 1.972 1.00 1.51 H new ATOM 0 HB3 LYS A 56 2.054 -5.298 2.338 1.00 1.51 H new ATOM 0 HG2 LYS A 56 2.304 -6.757 0.381 1.00 2.15 H new ATOM 0 HG3 LYS A 56 3.656 -5.816 -0.216 1.00 2.15 H new ATOM 0 HD2 LYS A 56 4.931 -6.390 1.910 1.00 2.42 H new ATOM 0 HD3 LYS A 56 3.599 -7.423 2.391 1.00 2.42 H new ATOM 0 HE2 LYS A 56 3.901 -8.550 0.028 1.00 3.16 H new ATOM 0 HE3 LYS A 56 5.461 -7.752 0.004 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 5.627 -9.972 0.958 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 6.002 -8.806 2.133 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 4.490 -9.579 2.156 1.00 3.69 H new ATOM 906 N TRP A 57 2.969 -4.051 -1.553 1.00 1.22 N ATOM 907 CA TRP A 57 3.838 -3.569 -2.616 1.00 1.16 C ATOM 908 C TRP A 57 3.099 -2.559 -3.493 1.00 1.02 C ATOM 909 O TRP A 57 3.713 -1.678 -4.095 1.00 0.98 O ATOM 910 CB TRP A 57 4.366 -4.725 -3.476 1.00 1.22 C ATOM 911 CG TRP A 57 3.234 -5.483 -4.097 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.597 -6.534 -3.530 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.608 -5.278 -5.396 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.617 -6.984 -4.397 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.584 -6.242 -5.562 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.824 -4.356 -6.437 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.805 -6.290 -6.718 1.00 1.26 C ATOM 918 CZ3 TRP A 57 2.042 -4.402 -7.602 1.00 1.11 C ATOM 919 CH2 TRP A 57 1.034 -5.367 -7.742 1.00 1.20 C ATOM 0 H TRP A 57 2.468 -4.913 -1.766 1.00 1.22 H new ATOM 0 HA TRP A 57 4.691 -3.078 -2.148 1.00 1.16 H new ATOM 0 HB2 TRP A 57 5.020 -4.335 -4.256 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.966 -5.397 -2.862 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.818 -6.953 -2.559 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.995 -7.768 -4.200 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.597 -3.608 -6.339 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 0.030 -7.035 -6.821 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.218 -3.690 -8.395 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.435 -5.397 -8.640 1.00 1.20 H new ATOM 930 N VAL A 58 1.771 -2.679 -3.545 1.00 0.97 N ATOM 931 CA VAL A 58 0.971 -1.750 -4.335 1.00 0.87 C ATOM 932 C VAL A 58 0.875 -0.417 -3.602 1.00 0.89 C ATOM 933 O VAL A 58 0.993 0.649 -4.202 1.00 0.88 O ATOM 934 CB VAL A 58 -0.442 -2.302 -4.572 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.261 -1.304 -5.400 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.346 -3.630 -5.328 1.00 0.93 C ATOM 0 H VAL A 58 1.237 -3.398 -3.057 1.00 0.97 H new ATOM 0 HA VAL A 58 1.455 -1.614 -5.302 1.00 0.87 H new ATOM 0 HB VAL A 58 -0.933 -2.458 -3.611 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.262 -1.703 -5.564 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.331 -0.357 -4.864 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.773 -1.142 -6.361 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.348 -4.025 -5.498 1.00 0.93 H new ATOM 0 HG22 VAL A 58 0.148 -3.468 -6.286 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.230 -4.343 -4.739 1.00 0.93 H new ATOM 946 N GLN A 59 0.663 -0.492 -2.292 1.00 0.99 N ATOM 947 CA GLN A 59 0.559 0.714 -1.481 1.00 1.08 C ATOM 948 C GLN A 59 1.873 1.478 -1.526 1.00 1.13 C ATOM 949 O GLN A 59 1.902 2.686 -1.760 1.00 1.21 O ATOM 950 CB GLN A 59 0.226 0.366 -0.028 1.00 1.22 C ATOM 951 CG GLN A 59 -0.323 1.605 0.682 1.00 1.67 C ATOM 952 CD GLN A 59 -1.844 1.621 0.575 1.00 2.01 C ATOM 953 OE1 GLN A 59 -2.527 0.836 1.232 1.00 2.67 O ATOM 954 NE2 GLN A 59 -2.421 2.478 -0.222 1.00 2.31 N ATOM 0 H GLN A 59 0.561 -1.365 -1.775 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.243 1.331 -1.886 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.507 -0.440 0.005 1.00 1.22 H new ATOM 0 HB3 GLN A 59 1.118 0.006 0.484 1.00 1.22 H new ATOM 0 HG2 GLN A 59 -0.022 1.600 1.730 1.00 1.67 H new ATOM 0 HG3 GLN A 59 0.093 2.508 0.235 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -1.855 3.129 -0.767 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -3.438 2.497 -0.300 1.00 2.31 H new ATOM 963 N ASP A 60 2.964 0.750 -1.320 1.00 1.13 N ATOM 964 CA ASP A 60 4.283 1.364 -1.364 1.00 1.20 C ATOM 965 C ASP A 60 4.573 1.835 -2.783 1.00 1.12 C ATOM 966 O ASP A 60 5.202 2.871 -2.997 1.00 1.20 O ATOM 967 CB ASP A 60 5.359 0.364 -0.928 1.00 1.26 C ATOM 968 CG ASP A 60 6.433 1.085 -0.118 1.00 1.41 C ATOM 969 OD1 ASP A 60 6.072 1.791 0.809 1.00 1.87 O ATOM 970 OD2 ASP A 60 7.598 0.919 -0.436 1.00 1.75 O ATOM 0 H ASP A 60 2.962 -0.251 -1.124 1.00 1.13 H new ATOM 0 HA ASP A 60 4.298 2.212 -0.680 1.00 1.20 H new ATOM 0 HB2 ASP A 60 4.911 -0.430 -0.330 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.806 -0.109 -1.803 1.00 1.26 H new ATOM 975 N SER A 61 4.091 1.059 -3.751 1.00 1.01 N ATOM 976 CA SER A 61 4.285 1.398 -5.155 1.00 0.96 C ATOM 977 C SER A 61 3.558 2.697 -5.481 1.00 0.98 C ATOM 978 O SER A 61 4.141 3.632 -6.028 1.00 1.05 O ATOM 979 CB SER A 61 3.751 0.285 -6.056 1.00 0.90 C ATOM 980 OG SER A 61 4.778 -0.672 -6.279 1.00 0.96 O ATOM 0 H SER A 61 3.568 0.199 -3.589 1.00 1.01 H new ATOM 0 HA SER A 61 5.354 1.519 -5.333 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.888 -0.192 -5.591 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.413 0.701 -7.005 1.00 0.90 H new ATOM 0 HG SER A 61 4.748 -1.354 -5.576 1.00 0.96 H new ATOM 986 N MET A 62 2.275 2.744 -5.131 1.00 0.97 N ATOM 987 CA MET A 62 1.473 3.938 -5.385 1.00 1.03 C ATOM 988 C MET A 62 2.048 5.130 -4.629 1.00 1.17 C ATOM 989 O MET A 62 2.185 6.223 -5.176 1.00 1.25 O ATOM 990 CB MET A 62 0.024 3.717 -4.945 1.00 1.03 C ATOM 991 CG MET A 62 -0.894 4.665 -5.719 1.00 1.58 C ATOM 992 SD MET A 62 -2.376 5.004 -4.739 1.00 1.92 S ATOM 993 CE MET A 62 -3.060 3.329 -4.776 1.00 1.85 C ATOM 0 H MET A 62 1.774 1.981 -4.677 1.00 0.97 H new ATOM 0 HA MET A 62 1.496 4.139 -6.456 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.268 2.683 -5.125 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.073 3.894 -3.874 1.00 1.03 H new ATOM 0 HG2 MET A 62 -0.371 5.595 -5.940 1.00 1.58 H new ATOM 0 HG3 MET A 62 -1.171 4.220 -6.675 1.00 1.58 H new ATOM 0 HE1 MET A 62 -4.011 3.336 -5.308 1.00 1.85 H new ATOM 0 HE2 MET A 62 -2.364 2.663 -5.286 1.00 1.85 H new ATOM 0 HE3 MET A 62 -3.217 2.978 -3.756 1.00 1.85 H new ATOM 1003 N LYS A 63 2.395 4.902 -3.366 1.00 1.24 N ATOM 1004 CA LYS A 63 2.971 5.961 -2.546 1.00 1.40 C ATOM 1005 C LYS A 63 4.318 6.382 -3.122 1.00 1.44 C ATOM 1006 O LYS A 63 4.693 7.552 -3.085 1.00 1.58 O ATOM 1007 CB LYS A 63 3.168 5.483 -1.106 1.00 1.47 C ATOM 1008 CG LYS A 63 1.880 5.708 -0.312 1.00 1.72 C ATOM 1009 CD LYS A 63 2.219 5.909 1.166 1.00 1.92 C ATOM 1010 CE LYS A 63 2.546 7.382 1.419 1.00 2.24 C ATOM 1011 NZ LYS A 63 2.823 7.587 2.869 1.00 2.73 N ATOM 0 H LYS A 63 2.289 4.005 -2.893 1.00 1.24 H new ATOM 0 HA LYS A 63 2.285 6.808 -2.547 1.00 1.40 H new ATOM 0 HB2 LYS A 63 3.434 4.426 -1.096 1.00 1.47 H new ATOM 0 HB3 LYS A 63 3.993 6.024 -0.642 1.00 1.47 H new ATOM 0 HG2 LYS A 63 1.351 6.580 -0.696 1.00 1.72 H new ATOM 0 HG3 LYS A 63 1.214 4.854 -0.430 1.00 1.72 H new ATOM 0 HD2 LYS A 63 1.379 5.600 1.788 1.00 1.92 H new ATOM 0 HD3 LYS A 63 3.068 5.284 1.444 1.00 1.92 H new ATOM 0 HE2 LYS A 63 3.411 7.681 0.827 1.00 2.24 H new ATOM 0 HE3 LYS A 63 1.712 8.010 1.105 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 3.045 8.588 3.042 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 1.986 7.318 3.424 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 3.632 6.999 3.155 1.00 2.73 H new ATOM 1025 N TYR A 64 5.033 5.401 -3.666 1.00 1.34 N ATOM 1026 CA TYR A 64 6.338 5.655 -4.265 1.00 1.39 C ATOM 1027 C TYR A 64 6.187 6.599 -5.455 1.00 1.43 C ATOM 1028 O TYR A 64 6.850 7.633 -5.534 1.00 1.56 O ATOM 1029 CB TYR A 64 6.966 4.325 -4.719 1.00 1.30 C ATOM 1030 CG TYR A 64 8.278 4.561 -5.437 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.330 5.218 -4.789 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.435 4.121 -6.757 1.00 1.54 C ATOM 1033 CE1 TYR A 64 10.540 5.433 -5.460 1.00 1.50 C ATOM 1034 CE2 TYR A 64 9.642 4.335 -7.428 1.00 1.59 C ATOM 1035 CZ TYR A 64 10.696 4.992 -6.781 1.00 1.48 C ATOM 1036 OH TYR A 64 11.888 5.203 -7.442 1.00 1.57 O ATOM 0 H TYR A 64 4.732 4.427 -3.704 1.00 1.34 H new ATOM 0 HA TYR A 64 6.990 6.122 -3.527 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.131 3.683 -3.854 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.276 3.799 -5.379 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.209 5.559 -3.772 1.00 1.43 H new ATOM 0 HD2 TYR A 64 7.622 3.616 -7.257 1.00 1.54 H new ATOM 0 HE1 TYR A 64 11.353 5.939 -4.960 1.00 1.50 H new ATOM 0 HE2 TYR A 64 9.762 3.994 -8.446 1.00 1.59 H new ATOM 0 HH TYR A 64 11.829 4.835 -8.348 1.00 1.57 H new ATOM 1046 N LEU A 65 5.308 6.229 -6.376 1.00 1.34 N ATOM 1047 CA LEU A 65 5.075 7.049 -7.557 1.00 1.41 C ATOM 1048 C LEU A 65 4.453 8.377 -7.155 1.00 1.53 C ATOM 1049 O LEU A 65 4.820 9.437 -7.662 1.00 1.67 O ATOM 1050 CB LEU A 65 4.148 6.328 -8.533 1.00 1.32 C ATOM 1051 CG LEU A 65 4.934 5.228 -9.246 1.00 1.27 C ATOM 1052 CD1 LEU A 65 3.984 4.385 -10.094 1.00 1.21 C ATOM 1053 CD2 LEU A 65 5.989 5.868 -10.147 1.00 1.41 C ATOM 0 H LEU A 65 4.750 5.376 -6.330 1.00 1.34 H new ATOM 0 HA LEU A 65 6.033 7.230 -8.045 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.300 5.899 -7.999 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.744 7.033 -9.259 1.00 1.32 H new ATOM 0 HG LEU A 65 5.419 4.590 -8.508 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.547 3.602 -10.601 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.229 3.931 -9.452 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.497 5.019 -10.835 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.553 5.088 -10.658 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.500 6.505 -10.884 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.668 6.469 -9.542 1.00 1.41 H new ATOM 1065 N ASP A 66 3.511 8.302 -6.225 1.00 1.50 N ATOM 1066 CA ASP A 66 2.836 9.498 -5.739 1.00 1.63 C ATOM 1067 C ASP A 66 3.834 10.423 -5.050 1.00 1.79 C ATOM 1068 O ASP A 66 3.709 11.647 -5.104 1.00 1.95 O ATOM 1069 CB ASP A 66 1.733 9.129 -4.745 1.00 1.59 C ATOM 1070 CG ASP A 66 0.433 8.875 -5.498 1.00 1.51 C ATOM 1071 OD1 ASP A 66 -0.047 9.795 -6.140 1.00 1.79 O ATOM 1072 OD2 ASP A 66 -0.066 7.764 -5.423 1.00 1.88 O ATOM 0 H ASP A 66 3.198 7.432 -5.794 1.00 1.50 H new ATOM 0 HA ASP A 66 2.393 10.006 -6.596 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.019 8.241 -4.182 1.00 1.59 H new ATOM 0 HB3 ASP A 66 1.596 9.934 -4.023 1.00 1.59 H new ATOM 1077 N GLN A 67 4.827 9.823 -4.398 1.00 1.77 N ATOM 1078 CA GLN A 67 5.842 10.598 -3.697 1.00 1.93 C ATOM 1079 C GLN A 67 6.909 11.086 -4.669 1.00 1.94 C ATOM 1080 O GLN A 67 7.278 12.261 -4.675 1.00 1.94 O ATOM 1081 CB GLN A 67 6.509 9.750 -2.611 1.00 1.99 C ATOM 1082 CG GLN A 67 7.385 10.645 -1.731 1.00 2.39 C ATOM 1083 CD GLN A 67 8.792 10.709 -2.313 1.00 2.65 C ATOM 1084 OE1 GLN A 67 9.517 9.714 -2.314 1.00 3.11 O ATOM 1085 NE2 GLN A 67 9.227 11.832 -2.815 1.00 3.00 N ATOM 0 H GLN A 67 4.948 8.812 -4.342 1.00 1.77 H new ATOM 0 HA GLN A 67 5.350 11.456 -3.238 1.00 1.93 H new ATOM 0 HB2 GLN A 67 5.751 9.255 -2.004 1.00 1.99 H new ATOM 0 HB3 GLN A 67 7.114 8.966 -3.067 1.00 1.99 H new ATOM 0 HG2 GLN A 67 6.958 11.646 -1.673 1.00 2.39 H new ATOM 0 HG3 GLN A 67 7.418 10.253 -0.714 1.00 2.39 H new ATOM 0 HE21 GLN A 67 8.627 12.657 -2.815 1.00 3.00 H new ATOM 0 HE22 GLN A 67 10.167 11.885 -3.208 1.00 3.00 H new