USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 470 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 43 LYS NZ :NH3+ 177:sc= -0.788 (180deg=-0.804) USER MOD Set 1.2: A 50 GLN : amide:sc= 1.08 K(o=0.3,f=-5.9!) USER MOD Set 2.1: A 16 GLN : amide:sc= -0.488 X(o=1.2,f=1.4) USER MOD Set 2.2: A 24 THR OG1 : rot 103:sc= 1.71 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -142:sc= -1.63! USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= -2.33! (180deg=-3.41!) USER MOD Single : A 19 SER OG : rot -107:sc= 1.24 USER MOD Single : A 25 MET CE :methyl 159:sc= -8.47! (180deg=-9.85!) USER MOD Single : A 26 LYS NZ :NH3+ 159:sc= 1.23 (180deg=0.166) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.807 K(o=-0.81,f=-6.2!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -30:sc= 0.0335 USER MOD Single : A 38 ASN : amide:sc= 0.177 K(o=0.18,f=-11!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.67! C(o=-2.7!,f=-3.3!) USER MOD Single : A 57 TYR OH : rot 27:sc= 0.576 USER MOD Single : A 59 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.019) USER MOD Single : A 60 LYS NZ :NH3+ 170:sc= 0.947 (180deg=0.577) USER MOD ----------------------------------------------------------------- ATOM 90 N GLU A 7 -11.308 0.129 5.584 1.00 0.40 N ATOM 91 CA GLU A 7 -10.484 1.265 5.984 1.00 0.30 C ATOM 92 C GLU A 7 -9.737 1.787 4.766 1.00 0.21 C ATOM 93 O GLU A 7 -8.957 1.059 4.158 1.00 0.27 O ATOM 94 CB GLU A 7 -9.496 0.839 7.070 1.00 0.41 C ATOM 95 CG GLU A 7 -9.029 1.972 7.968 1.00 0.62 C ATOM 96 CD GLU A 7 -8.250 1.473 9.163 1.00 0.89 C ATOM 97 OE1 GLU A 7 -8.865 0.888 10.081 1.00 1.62 O ATOM 98 OE2 GLU A 7 -7.019 1.655 9.189 1.00 1.75 O ATOM 0 HA GLU A 7 -11.118 2.055 6.387 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -9.961 0.070 7.687 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.626 0.384 6.596 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -8.407 2.657 7.392 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -9.893 2.540 8.312 1.00 0.62 H new ATOM 105 N LEU A 8 -9.981 3.030 4.394 1.00 0.28 N ATOM 106 CA LEU A 8 -9.342 3.591 3.217 1.00 0.22 C ATOM 107 C LEU A 8 -8.124 4.432 3.541 1.00 0.18 C ATOM 108 O LEU A 8 -7.994 5.009 4.624 1.00 0.23 O ATOM 109 CB LEU A 8 -10.337 4.424 2.419 1.00 0.25 C ATOM 110 CG LEU A 8 -11.463 3.622 1.768 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.490 4.540 1.112 1.00 0.38 C ATOM 112 CD2 LEU A 8 -10.905 2.636 0.756 1.00 0.32 C ATOM 0 H LEU A 8 -10.611 3.666 4.884 1.00 0.28 H new ATOM 0 HA LEU A 8 -8.999 2.743 2.624 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.776 5.172 3.079 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.797 4.964 1.641 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.969 3.062 2.554 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.278 3.939 0.658 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.924 5.198 1.865 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.003 5.140 0.343 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.724 2.076 0.305 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.365 3.178 -0.020 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.226 1.946 1.257 1.00 0.32 H new ATOM 124 N VAL A 9 -7.235 4.482 2.568 1.00 0.13 N ATOM 125 CA VAL A 9 -6.007 5.252 2.656 1.00 0.12 C ATOM 126 C VAL A 9 -5.768 6.012 1.364 1.00 0.11 C ATOM 127 O VAL A 9 -6.305 5.663 0.311 1.00 0.11 O ATOM 128 CB VAL A 9 -4.766 4.382 2.940 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.601 4.136 4.424 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.832 3.073 2.183 1.00 0.13 C ATOM 0 H VAL A 9 -7.345 3.984 1.684 1.00 0.13 H new ATOM 0 HA VAL A 9 -6.141 5.936 3.494 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.891 4.930 2.589 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.718 3.520 4.595 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.484 5.089 4.940 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.482 3.622 4.808 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.944 2.480 2.403 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.721 2.521 2.488 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.879 3.274 1.113 1.00 0.13 H new ATOM 140 N LEU A 10 -4.957 7.043 1.450 1.00 0.11 N ATOM 141 CA LEU A 10 -4.633 7.863 0.295 1.00 0.11 C ATOM 142 C LEU A 10 -3.193 7.626 -0.119 1.00 0.11 C ATOM 143 O LEU A 10 -2.306 7.576 0.731 1.00 0.12 O ATOM 144 CB LEU A 10 -4.842 9.344 0.620 1.00 0.13 C ATOM 145 CG LEU A 10 -4.370 10.321 -0.455 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.464 10.557 -1.484 1.00 0.16 C ATOM 147 CD2 LEU A 10 -3.928 11.630 0.176 1.00 0.18 C ATOM 0 H LEU A 10 -4.504 7.339 2.315 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.293 7.586 -0.527 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.904 9.513 0.801 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.320 9.572 1.549 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.514 9.883 -0.968 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.107 11.256 -2.241 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.727 9.612 -1.958 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.343 10.973 -0.992 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.595 12.315 -0.603 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.764 12.074 0.716 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.108 11.441 0.869 1.00 0.18 H new ATOM 159 N ALA A 11 -2.962 7.459 -1.410 1.00 0.11 N ATOM 160 CA ALA A 11 -1.617 7.243 -1.910 1.00 0.12 C ATOM 161 C ALA A 11 -0.912 8.582 -2.123 1.00 0.12 C ATOM 162 O ALA A 11 -1.285 9.358 -3.012 1.00 0.14 O ATOM 163 CB ALA A 11 -1.648 6.451 -3.204 1.00 0.13 C ATOM 0 H ALA A 11 -3.686 7.469 -2.128 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.061 6.668 -1.170 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.630 6.300 -3.562 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.118 5.484 -3.027 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.219 7.000 -3.953 1.00 0.13 H new ATOM 169 N LEU A 12 0.085 8.852 -1.293 1.00 0.13 N ATOM 170 CA LEU A 12 0.840 10.094 -1.358 1.00 0.14 C ATOM 171 C LEU A 12 1.770 10.150 -2.567 1.00 0.15 C ATOM 172 O LEU A 12 1.988 11.220 -3.135 1.00 0.19 O ATOM 173 CB LEU A 12 1.662 10.277 -0.082 1.00 0.16 C ATOM 174 CG LEU A 12 0.869 10.774 1.126 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.070 9.699 1.631 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.807 11.228 2.238 1.00 0.21 C ATOM 0 H LEU A 12 0.393 8.217 -0.557 1.00 0.13 H new ATOM 0 HA LEU A 12 0.114 10.900 -1.459 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.127 9.325 0.173 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.469 10.982 -0.284 1.00 0.16 H new ATOM 0 HG LEU A 12 0.272 11.630 0.810 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.624 10.075 2.491 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.769 9.425 0.840 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.506 8.822 1.926 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.221 11.578 3.088 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.434 10.392 2.549 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.438 12.039 1.874 1.00 0.21 H new ATOM 188 N TYR A 13 2.327 9.008 -2.953 1.00 0.15 N ATOM 189 CA TYR A 13 3.253 8.966 -4.084 1.00 0.17 C ATOM 190 C TYR A 13 2.988 7.746 -4.962 1.00 0.16 C ATOM 191 O TYR A 13 2.201 6.870 -4.609 1.00 0.16 O ATOM 192 CB TYR A 13 4.714 8.922 -3.600 1.00 0.19 C ATOM 193 CG TYR A 13 4.982 9.671 -2.312 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.241 11.035 -2.321 1.00 0.20 C ATOM 195 CD2 TYR A 13 4.983 9.008 -1.094 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.490 11.719 -1.147 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.230 9.686 0.083 1.00 0.19 C ATOM 198 CZ TYR A 13 5.482 11.040 0.050 1.00 0.21 C ATOM 199 OH TYR A 13 5.729 11.716 1.222 1.00 0.24 O ATOM 0 H TYR A 13 2.158 8.107 -2.507 1.00 0.15 H new ATOM 0 HA TYR A 13 3.092 9.873 -4.666 1.00 0.17 H new ATOM 0 HB2 TYR A 13 5.005 7.880 -3.465 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.353 9.333 -4.382 1.00 0.19 H new ATOM 0 HD1 TYR A 13 5.248 11.569 -3.260 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.788 7.946 -1.066 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.690 12.780 -1.168 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.226 9.158 1.025 1.00 0.19 H new ATOM 0 HH TYR A 13 5.685 11.091 1.976 1.00 0.24 H new ATOM 209 N ASP A 14 3.647 7.713 -6.112 1.00 0.17 N ATOM 210 CA ASP A 14 3.539 6.611 -7.036 1.00 0.17 C ATOM 211 C ASP A 14 4.458 5.500 -6.570 1.00 0.16 C ATOM 212 O ASP A 14 5.542 5.758 -6.050 1.00 0.21 O ATOM 213 CB ASP A 14 3.936 7.069 -8.441 1.00 0.23 C ATOM 214 CG ASP A 14 3.631 6.042 -9.513 1.00 1.05 C ATOM 215 OD1 ASP A 14 4.453 5.129 -9.733 1.00 1.06 O ATOM 216 OD2 ASP A 14 2.565 6.151 -10.154 1.00 2.02 O ATOM 0 H ASP A 14 4.272 8.456 -6.424 1.00 0.17 H new ATOM 0 HA ASP A 14 2.511 6.250 -7.069 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.412 7.996 -8.675 1.00 0.23 H new ATOM 0 HB3 ASP A 14 5.003 7.293 -8.455 1.00 0.23 H new ATOM 221 N TYR A 15 4.021 4.278 -6.741 1.00 0.13 N ATOM 222 CA TYR A 15 4.812 3.126 -6.330 1.00 0.12 C ATOM 223 C TYR A 15 4.614 1.953 -7.285 1.00 0.14 C ATOM 224 O TYR A 15 3.513 1.737 -7.793 1.00 0.18 O ATOM 225 CB TYR A 15 4.442 2.700 -4.906 1.00 0.13 C ATOM 226 CG TYR A 15 5.233 1.509 -4.417 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.595 1.618 -4.183 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.629 0.272 -4.211 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.334 0.539 -3.757 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.367 -0.817 -3.782 1.00 0.26 C ATOM 231 CZ TYR A 15 6.719 -0.675 -3.558 1.00 0.29 C ATOM 232 OH TYR A 15 7.463 -1.745 -3.128 1.00 0.37 O ATOM 0 H TYR A 15 3.121 4.046 -7.162 1.00 0.13 H new ATOM 0 HA TYR A 15 5.861 3.420 -6.355 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.604 3.539 -4.229 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.379 2.462 -4.869 1.00 0.13 H new ATOM 0 HD1 TYR A 15 7.085 2.568 -4.338 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.570 0.161 -4.388 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.394 0.645 -3.579 1.00 0.27 H new ATOM 0 HE2 TYR A 15 4.887 -1.771 -3.624 1.00 0.26 H new ATOM 0 HH TYR A 15 7.148 -2.561 -3.570 1.00 0.37 H new ATOM 242 N GLN A 16 5.681 1.194 -7.507 1.00 0.14 N ATOM 243 CA GLN A 16 5.652 0.034 -8.384 1.00 0.18 C ATOM 244 C GLN A 16 5.944 -1.222 -7.566 1.00 0.16 C ATOM 245 O GLN A 16 6.919 -1.261 -6.810 1.00 0.18 O ATOM 246 CB GLN A 16 6.717 0.191 -9.484 1.00 0.25 C ATOM 247 CG GLN A 16 6.195 0.324 -10.915 1.00 0.65 C ATOM 248 CD GLN A 16 5.173 -0.733 -11.297 1.00 0.91 C ATOM 249 OE1 GLN A 16 4.233 -0.457 -12.044 1.00 1.25 O ATOM 250 NE2 GLN A 16 5.365 -1.957 -10.826 1.00 1.92 N ATOM 0 H GLN A 16 6.592 1.368 -7.082 1.00 0.14 H new ATOM 0 HA GLN A 16 4.668 -0.050 -8.846 1.00 0.18 H new ATOM 0 HB2 GLN A 16 7.318 1.071 -9.256 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.383 -0.670 -9.441 1.00 0.25 H new ATOM 0 HG2 GLN A 16 5.747 1.310 -11.038 1.00 0.65 H new ATOM 0 HG3 GLN A 16 7.037 0.268 -11.605 1.00 0.65 H new ATOM 0 HE21 GLN A 16 6.155 -2.148 -10.210 1.00 1.92 H new ATOM 0 HE22 GLN A 16 4.723 -2.708 -11.080 1.00 1.92 H new ATOM 259 N GLU A 17 5.101 -2.239 -7.715 1.00 0.16 N ATOM 260 CA GLU A 17 5.273 -3.492 -6.985 1.00 0.17 C ATOM 261 C GLU A 17 6.609 -4.143 -7.331 1.00 0.19 C ATOM 262 O GLU A 17 7.037 -4.124 -8.490 1.00 0.24 O ATOM 263 CB GLU A 17 4.117 -4.449 -7.295 1.00 0.19 C ATOM 264 CG GLU A 17 3.979 -4.805 -8.768 1.00 0.25 C ATOM 265 CD GLU A 17 2.575 -5.240 -9.139 1.00 0.31 C ATOM 266 OE1 GLU A 17 2.260 -6.437 -9.005 1.00 0.56 O ATOM 267 OE2 GLU A 17 1.778 -4.382 -9.576 1.00 0.41 O ATOM 0 H GLU A 17 4.291 -2.221 -8.335 1.00 0.16 H new ATOM 0 HA GLU A 17 5.269 -3.270 -5.918 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.256 -5.366 -6.723 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.185 -3.998 -6.953 1.00 0.19 H new ATOM 0 HG2 GLU A 17 4.259 -3.943 -9.373 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.678 -5.605 -9.011 1.00 0.25 H new ATOM 274 N LYS A 18 7.283 -4.689 -6.324 1.00 0.23 N ATOM 275 CA LYS A 18 8.574 -5.342 -6.550 1.00 0.27 C ATOM 276 C LYS A 18 8.486 -6.854 -6.353 1.00 0.36 C ATOM 277 O LYS A 18 9.271 -7.600 -6.932 1.00 0.47 O ATOM 278 CB LYS A 18 9.656 -4.785 -5.614 1.00 0.33 C ATOM 279 CG LYS A 18 9.738 -3.257 -5.568 1.00 0.32 C ATOM 280 CD LYS A 18 10.794 -2.765 -4.575 1.00 0.43 C ATOM 281 CE LYS A 18 10.314 -2.834 -3.121 1.00 0.53 C ATOM 282 NZ LYS A 18 10.024 -4.221 -2.677 1.00 0.63 N ATOM 0 H LYS A 18 6.965 -4.695 -5.355 1.00 0.23 H new ATOM 0 HA LYS A 18 8.846 -5.132 -7.585 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.471 -5.156 -4.606 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.624 -5.178 -5.925 1.00 0.33 H new ATOM 0 HG2 LYS A 18 9.972 -2.877 -6.563 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.765 -2.851 -5.292 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.697 -3.365 -4.684 1.00 0.43 H new ATOM 0 HD3 LYS A 18 11.063 -1.737 -4.816 1.00 0.43 H new ATOM 0 HE2 LYS A 18 11.074 -2.401 -2.471 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.416 -2.226 -3.010 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 10.069 -4.270 -1.639 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.073 -4.496 -2.995 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.726 -4.870 -3.085 1.00 0.63 H new ATOM 296 N SER A 19 7.543 -7.313 -5.541 1.00 0.38 N ATOM 297 CA SER A 19 7.406 -8.734 -5.276 1.00 0.47 C ATOM 298 C SER A 19 5.977 -9.199 -5.549 1.00 0.34 C ATOM 299 O SER A 19 5.083 -8.375 -5.736 1.00 0.25 O ATOM 300 CB SER A 19 7.786 -9.011 -3.818 1.00 0.62 C ATOM 301 OG SER A 19 6.864 -8.404 -2.927 1.00 0.71 O ATOM 0 H SER A 19 6.866 -6.723 -5.058 1.00 0.38 H new ATOM 0 HA SER A 19 8.071 -9.288 -5.938 1.00 0.47 H new ATOM 0 HB2 SER A 19 7.811 -10.087 -3.643 1.00 0.62 H new ATOM 0 HB3 SER A 19 8.789 -8.633 -3.622 1.00 0.62 H new ATOM 0 HG SER A 19 7.282 -7.625 -2.504 1.00 0.71 H new ATOM 307 N PRO A 20 5.738 -10.525 -5.592 1.00 0.41 N ATOM 308 CA PRO A 20 4.398 -11.086 -5.821 1.00 0.39 C ATOM 309 C PRO A 20 3.435 -10.748 -4.681 1.00 0.30 C ATOM 310 O PRO A 20 2.230 -10.982 -4.775 1.00 0.37 O ATOM 311 CB PRO A 20 4.653 -12.598 -5.879 1.00 0.49 C ATOM 312 CG PRO A 20 6.096 -12.720 -6.208 1.00 0.62 C ATOM 313 CD PRO A 20 6.741 -11.598 -5.463 1.00 0.58 C ATOM 0 HA PRO A 20 3.931 -10.687 -6.721 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.421 -13.076 -4.927 1.00 0.49 H new ATOM 0 HB3 PRO A 20 4.032 -13.076 -6.636 1.00 0.49 H new ATOM 0 HG2 PRO A 20 6.495 -13.685 -5.896 1.00 0.62 H new ATOM 0 HG3 PRO A 20 6.268 -12.636 -7.281 1.00 0.62 H new ATOM 0 HD2 PRO A 20 6.930 -11.856 -4.421 1.00 0.58 H new ATOM 0 HD3 PRO A 20 7.699 -11.316 -5.900 1.00 0.58 H new ATOM 321 N ALA A 21 3.978 -10.190 -3.607 1.00 0.24 N ATOM 322 CA ALA A 21 3.182 -9.808 -2.453 1.00 0.24 C ATOM 323 C ALA A 21 3.097 -8.297 -2.370 1.00 0.19 C ATOM 324 O ALA A 21 2.774 -7.734 -1.330 1.00 0.30 O ATOM 325 CB ALA A 21 3.772 -10.380 -1.172 1.00 0.39 C ATOM 0 H ALA A 21 4.974 -9.992 -3.513 1.00 0.24 H new ATOM 0 HA ALA A 21 2.178 -10.217 -2.570 1.00 0.24 H new ATOM 0 HB1 ALA A 21 3.158 -10.080 -0.323 1.00 0.39 H new ATOM 0 HB2 ALA A 21 3.795 -11.468 -1.236 1.00 0.39 H new ATOM 0 HB3 ALA A 21 4.786 -10.003 -1.038 1.00 0.39 H new ATOM 331 N GLU A 22 3.381 -7.653 -3.487 1.00 0.22 N ATOM 332 CA GLU A 22 3.356 -6.205 -3.579 1.00 0.16 C ATOM 333 C GLU A 22 2.393 -5.776 -4.669 1.00 0.13 C ATOM 334 O GLU A 22 2.166 -6.518 -5.627 1.00 0.17 O ATOM 335 CB GLU A 22 4.755 -5.659 -3.876 1.00 0.22 C ATOM 336 CG GLU A 22 5.468 -5.110 -2.655 1.00 0.20 C ATOM 337 CD GLU A 22 6.965 -5.179 -2.784 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.551 -4.391 -3.554 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.569 -6.021 -2.101 1.00 0.66 O ATOM 0 H GLU A 22 3.636 -8.120 -4.357 1.00 0.22 H new ATOM 0 HA GLU A 22 3.023 -5.802 -2.623 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.360 -6.454 -4.312 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.676 -4.871 -4.625 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.167 -4.074 -2.498 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.156 -5.670 -1.773 1.00 0.20 H new ATOM 346 N VAL A 23 1.821 -4.592 -4.523 1.00 0.10 N ATOM 347 CA VAL A 23 0.891 -4.073 -5.511 1.00 0.10 C ATOM 348 C VAL A 23 1.267 -2.653 -5.909 1.00 0.11 C ATOM 349 O VAL A 23 1.797 -1.885 -5.104 1.00 0.18 O ATOM 350 CB VAL A 23 -0.577 -4.112 -5.023 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.154 -5.506 -5.174 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.707 -3.632 -3.586 1.00 0.11 C ATOM 0 H VAL A 23 1.985 -3.972 -3.729 1.00 0.10 H new ATOM 0 HA VAL A 23 0.964 -4.726 -6.381 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.148 -3.427 -5.650 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.187 -5.512 -4.825 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.123 -5.801 -6.223 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.567 -6.209 -4.582 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.753 -3.675 -3.281 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -0.113 -4.272 -2.934 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.349 -2.605 -3.512 1.00 0.11 H new ATOM 362 N THR A 24 1.004 -2.321 -7.158 1.00 0.13 N ATOM 363 CA THR A 24 1.322 -1.009 -7.689 1.00 0.13 C ATOM 364 C THR A 24 0.224 0.001 -7.360 1.00 0.14 C ATOM 365 O THR A 24 -0.969 -0.307 -7.431 1.00 0.19 O ATOM 366 CB THR A 24 1.537 -1.092 -9.214 1.00 0.16 C ATOM 367 OG1 THR A 24 2.652 -1.948 -9.485 1.00 0.21 O ATOM 368 CG2 THR A 24 1.775 0.276 -9.836 1.00 0.17 C ATOM 0 H THR A 24 0.566 -2.950 -7.831 1.00 0.13 H new ATOM 0 HA THR A 24 2.244 -0.666 -7.219 1.00 0.13 H new ATOM 0 HB THR A 24 0.629 -1.497 -9.660 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.328 -2.821 -9.790 1.00 0.21 H new ATOM 0 HG21 THR A 24 1.921 0.167 -10.911 1.00 0.17 H new ATOM 0 HG22 THR A 24 0.912 0.915 -9.650 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.663 0.728 -9.393 1.00 0.17 H new ATOM 376 N MET A 25 0.637 1.208 -6.996 1.00 0.14 N ATOM 377 CA MET A 25 -0.298 2.273 -6.649 1.00 0.15 C ATOM 378 C MET A 25 0.105 3.572 -7.342 1.00 0.15 C ATOM 379 O MET A 25 1.204 3.672 -7.896 1.00 0.18 O ATOM 380 CB MET A 25 -0.352 2.478 -5.129 1.00 0.18 C ATOM 381 CG MET A 25 0.937 3.036 -4.538 1.00 0.20 C ATOM 382 SD MET A 25 0.696 3.814 -2.927 1.00 0.30 S ATOM 383 CE MET A 25 -0.429 2.660 -2.145 1.00 0.56 C ATOM 0 H MET A 25 1.619 1.476 -6.933 1.00 0.14 H new ATOM 0 HA MET A 25 -1.292 1.982 -6.990 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.173 3.155 -4.892 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.577 1.525 -4.651 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.664 2.230 -4.441 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.360 3.766 -5.228 1.00 0.20 H new ATOM 0 HE1 MET A 25 -0.381 2.782 -1.063 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.445 2.854 -2.488 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.146 1.641 -2.408 1.00 0.56 H new ATOM 393 N LYS A 26 -0.784 4.555 -7.318 1.00 0.17 N ATOM 394 CA LYS A 26 -0.518 5.844 -7.949 1.00 0.19 C ATOM 395 C LYS A 26 -0.970 6.982 -7.046 1.00 0.18 C ATOM 396 O LYS A 26 -1.933 6.844 -6.295 1.00 0.19 O ATOM 397 CB LYS A 26 -1.226 5.961 -9.312 1.00 0.23 C ATOM 398 CG LYS A 26 -0.393 5.475 -10.487 1.00 0.43 C ATOM 399 CD LYS A 26 -0.468 3.965 -10.655 1.00 0.70 C ATOM 400 CE LYS A 26 0.681 3.444 -11.500 1.00 1.43 C ATOM 401 NZ LYS A 26 1.993 3.633 -10.828 1.00 2.63 N ATOM 0 H LYS A 26 -1.697 4.486 -6.868 1.00 0.17 H new ATOM 0 HA LYS A 26 0.558 5.912 -8.111 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.154 5.390 -9.278 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -1.498 7.003 -9.480 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -0.739 5.959 -11.401 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.646 5.772 -10.342 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -0.447 3.487 -9.676 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -1.416 3.696 -11.121 1.00 0.70 H new ATOM 0 HE2 LYS A 26 0.528 2.385 -11.707 1.00 1.43 H new ATOM 0 HE3 LYS A 26 0.688 3.959 -12.461 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 2.689 2.976 -11.235 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 2.317 4.611 -10.968 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 1.892 3.444 -9.810 1.00 2.63 H new ATOM 415 N LYS A 27 -0.269 8.104 -7.124 1.00 0.20 N ATOM 416 CA LYS A 27 -0.605 9.275 -6.323 1.00 0.21 C ATOM 417 C LYS A 27 -2.001 9.768 -6.691 1.00 0.20 C ATOM 418 O LYS A 27 -2.318 9.933 -7.871 1.00 0.23 O ATOM 419 CB LYS A 27 0.443 10.388 -6.524 1.00 0.28 C ATOM 420 CG LYS A 27 -0.083 11.808 -6.331 1.00 0.30 C ATOM 421 CD LYS A 27 -0.359 12.128 -4.870 1.00 0.43 C ATOM 422 CE LYS A 27 -0.618 13.611 -4.670 1.00 0.98 C ATOM 423 NZ LYS A 27 -0.944 13.935 -3.256 1.00 1.29 N ATOM 0 H LYS A 27 0.538 8.229 -7.735 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.599 8.998 -5.269 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.265 10.223 -5.828 1.00 0.28 H new ATOM 0 HB3 LYS A 27 0.855 10.302 -7.530 1.00 0.28 H new ATOM 0 HG2 LYS A 27 0.643 12.519 -6.725 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -0.999 11.935 -6.908 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -1.221 11.556 -4.527 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.491 11.820 -4.261 1.00 0.43 H new ATOM 0 HE2 LYS A 27 0.261 14.177 -4.978 1.00 0.98 H new ATOM 0 HE3 LYS A 27 -1.441 13.925 -5.313 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 -1.113 14.957 -3.164 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 -1.798 13.415 -2.969 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 -0.149 13.660 -2.645 1.00 1.29 H new ATOM 437 N GLY A 28 -2.838 9.962 -5.684 1.00 0.21 N ATOM 438 CA GLY A 28 -4.196 10.430 -5.935 1.00 0.23 C ATOM 439 C GLY A 28 -5.185 9.287 -5.973 1.00 0.23 C ATOM 440 O GLY A 28 -6.378 9.490 -6.211 1.00 0.29 O ATOM 0 H GLY A 28 -2.609 9.807 -4.702 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.487 11.137 -5.158 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.226 10.968 -6.882 1.00 0.23 H new ATOM 444 N ASP A 29 -4.691 8.084 -5.738 1.00 0.21 N ATOM 445 CA ASP A 29 -5.527 6.900 -5.744 1.00 0.22 C ATOM 446 C ASP A 29 -5.941 6.548 -4.331 1.00 0.19 C ATOM 447 O ASP A 29 -5.182 6.763 -3.380 1.00 0.20 O ATOM 448 CB ASP A 29 -4.789 5.718 -6.373 1.00 0.24 C ATOM 449 CG ASP A 29 -5.353 5.336 -7.723 1.00 0.46 C ATOM 450 OD1 ASP A 29 -5.047 6.025 -8.717 1.00 0.80 O ATOM 451 OD2 ASP A 29 -6.109 4.344 -7.799 1.00 0.77 O ATOM 0 H ASP A 29 -3.707 7.903 -5.539 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.415 7.113 -6.339 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -3.734 5.969 -6.481 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.846 4.860 -5.703 1.00 0.24 H new ATOM 456 N ILE A 30 -7.141 6.020 -4.190 1.00 0.19 N ATOM 457 CA ILE A 30 -7.643 5.631 -2.889 1.00 0.18 C ATOM 458 C ILE A 30 -7.464 4.129 -2.722 1.00 0.17 C ATOM 459 O ILE A 30 -8.057 3.325 -3.447 1.00 0.23 O ATOM 460 CB ILE A 30 -9.132 6.043 -2.690 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.261 7.527 -2.291 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.797 5.172 -1.634 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.597 8.500 -3.243 1.00 0.22 C ATOM 0 H ILE A 30 -7.786 5.851 -4.962 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.073 6.157 -2.123 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.636 5.898 -3.645 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.319 7.778 -2.216 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.831 7.661 -1.298 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.836 5.478 -1.512 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.760 4.129 -1.947 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.272 5.285 -0.686 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.740 9.518 -2.881 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.531 8.282 -3.301 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.042 8.401 -4.233 1.00 0.22 H new ATOM 475 N LEU A 31 -6.605 3.766 -1.790 1.00 0.15 N ATOM 476 CA LEU A 31 -6.302 2.374 -1.520 1.00 0.15 C ATOM 477 C LEU A 31 -7.125 1.876 -0.347 1.00 0.14 C ATOM 478 O LEU A 31 -7.535 2.658 0.509 1.00 0.17 O ATOM 479 CB LEU A 31 -4.810 2.208 -1.199 1.00 0.16 C ATOM 480 CG LEU A 31 -3.871 2.000 -2.395 1.00 0.17 C ATOM 481 CD1 LEU A 31 -3.995 0.591 -2.947 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.132 3.028 -3.488 1.00 0.18 C ATOM 0 H LEU A 31 -6.098 4.426 -1.200 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.548 1.790 -2.407 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.478 3.092 -0.654 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.698 1.358 -0.526 1.00 0.16 H new ATOM 0 HG LEU A 31 -2.850 2.139 -2.039 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.319 0.471 -3.793 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -3.735 -0.128 -2.170 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.020 0.417 -3.274 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.451 2.854 -4.321 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.161 2.937 -3.835 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -3.971 4.030 -3.091 1.00 0.18 H new ATOM 494 N THR A 32 -7.373 0.588 -0.317 1.00 0.16 N ATOM 495 CA THR A 32 -8.119 -0.008 0.768 1.00 0.16 C ATOM 496 C THR A 32 -7.170 -0.782 1.672 1.00 0.14 C ATOM 497 O THR A 32 -6.444 -1.656 1.208 1.00 0.15 O ATOM 498 CB THR A 32 -9.216 -0.942 0.239 1.00 0.19 C ATOM 499 OG1 THR A 32 -10.008 -0.253 -0.738 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.099 -1.413 1.378 1.00 0.20 C ATOM 0 H THR A 32 -7.068 -0.070 -1.034 1.00 0.16 H new ATOM 0 HA THR A 32 -8.600 0.789 1.335 1.00 0.16 H new ATOM 0 HB THR A 32 -8.747 -1.811 -0.224 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.706 -0.852 -1.075 1.00 0.27 H new ATOM 0 HG21 THR A 32 -10.873 -2.075 0.989 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.495 -1.951 2.108 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.565 -0.552 1.857 1.00 0.20 H new ATOM 508 N LEU A 33 -7.167 -0.456 2.954 1.00 0.13 N ATOM 509 CA LEU A 33 -6.284 -1.116 3.903 1.00 0.12 C ATOM 510 C LEU A 33 -6.784 -2.503 4.251 1.00 0.13 C ATOM 511 O LEU A 33 -7.973 -2.711 4.507 1.00 0.20 O ATOM 512 CB LEU A 33 -6.138 -0.296 5.182 1.00 0.13 C ATOM 513 CG LEU A 33 -4.841 0.503 5.304 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.816 1.262 6.614 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.621 -0.399 5.198 1.00 0.13 C ATOM 0 H LEU A 33 -7.766 0.262 3.362 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.310 -1.203 3.422 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -6.978 0.395 5.248 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.211 -0.970 6.036 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.806 1.213 4.478 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -3.887 1.827 6.689 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.662 1.948 6.653 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -4.881 0.558 7.444 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.716 0.201 5.289 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.646 -1.141 5.996 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.625 -0.905 4.233 1.00 0.13 H new ATOM 527 N LEU A 34 -5.864 -3.443 4.240 1.00 0.13 N ATOM 528 CA LEU A 34 -6.161 -4.822 4.568 1.00 0.14 C ATOM 529 C LEU A 34 -5.450 -5.218 5.859 1.00 0.16 C ATOM 530 O LEU A 34 -5.998 -5.953 6.683 1.00 0.19 O ATOM 531 CB LEU A 34 -5.715 -5.734 3.426 1.00 0.15 C ATOM 532 CG LEU A 34 -6.167 -5.306 2.031 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.657 -6.292 0.996 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.685 -5.196 1.962 1.00 0.20 C ATOM 0 H LEU A 34 -4.887 -3.273 4.003 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.236 -4.929 4.711 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.627 -5.793 3.435 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.090 -6.739 3.619 1.00 0.15 H new ATOM 0 HG LEU A 34 -5.749 -4.322 1.818 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -5.984 -5.980 0.004 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.568 -6.321 1.027 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.053 -7.284 1.213 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -7.982 -4.890 0.959 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.131 -6.163 2.193 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.029 -4.456 2.684 1.00 0.20 H new ATOM 546 N ASN A 35 -4.225 -4.729 6.015 1.00 0.15 N ATOM 547 CA ASN A 35 -3.412 -5.002 7.191 1.00 0.17 C ATOM 548 C ASN A 35 -2.394 -3.884 7.372 1.00 0.16 C ATOM 549 O ASN A 35 -1.750 -3.469 6.409 1.00 0.24 O ATOM 550 CB ASN A 35 -2.690 -6.342 7.045 1.00 0.20 C ATOM 551 CG ASN A 35 -2.006 -6.779 8.327 1.00 0.26 C ATOM 552 OD1 ASN A 35 -0.901 -6.338 8.638 1.00 0.48 O ATOM 553 ND2 ASN A 35 -2.660 -7.649 9.078 1.00 0.56 N ATOM 0 H ASN A 35 -3.768 -4.131 5.327 1.00 0.15 H new ATOM 0 HA ASN A 35 -4.061 -5.053 8.065 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.406 -7.105 6.741 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -1.949 -6.266 6.250 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -2.249 -7.979 9.952 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -3.575 -7.990 8.784 1.00 0.56 H new ATOM 560 N SER A 36 -2.252 -3.391 8.592 1.00 0.17 N ATOM 561 CA SER A 36 -1.318 -2.315 8.867 1.00 0.17 C ATOM 562 C SER A 36 -0.558 -2.571 10.166 1.00 0.21 C ATOM 563 O SER A 36 -0.264 -1.643 10.922 1.00 0.26 O ATOM 564 CB SER A 36 -2.072 -0.984 8.937 1.00 0.21 C ATOM 565 OG SER A 36 -3.320 -1.136 9.600 1.00 0.29 O ATOM 0 H SER A 36 -2.772 -3.720 9.406 1.00 0.17 H new ATOM 0 HA SER A 36 -0.588 -2.269 8.059 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.465 -0.246 9.462 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.236 -0.602 7.929 1.00 0.21 H new ATOM 0 HG SER A 36 -3.780 -0.272 9.633 1.00 0.29 H new ATOM 571 N THR A 37 -0.233 -3.835 10.423 1.00 0.23 N ATOM 572 CA THR A 37 0.496 -4.193 11.634 1.00 0.30 C ATOM 573 C THR A 37 1.994 -3.931 11.461 1.00 0.28 C ATOM 574 O THR A 37 2.765 -3.964 12.421 1.00 0.32 O ATOM 575 CB THR A 37 0.243 -5.663 12.042 1.00 0.36 C ATOM 576 OG1 THR A 37 0.596 -5.857 13.417 1.00 0.44 O ATOM 577 CG2 THR A 37 1.026 -6.642 11.175 1.00 0.37 C ATOM 0 H THR A 37 -0.461 -4.621 9.815 1.00 0.23 H new ATOM 0 HA THR A 37 0.123 -3.560 12.439 1.00 0.30 H new ATOM 0 HB THR A 37 -0.819 -5.862 11.896 1.00 0.36 H new ATOM 0 HG1 THR A 37 1.324 -5.247 13.657 1.00 0.44 H new ATOM 0 HG21 THR A 37 0.817 -7.662 11.498 1.00 0.37 H new ATOM 0 HG22 THR A 37 0.729 -6.523 10.133 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.093 -6.442 11.273 1.00 0.37 H new ATOM 585 N ASN A 38 2.393 -3.652 10.228 1.00 0.22 N ATOM 586 CA ASN A 38 3.781 -3.358 9.914 1.00 0.21 C ATOM 587 C ASN A 38 3.940 -1.845 9.882 1.00 0.20 C ATOM 588 O ASN A 38 3.016 -1.134 9.507 1.00 0.23 O ATOM 589 CB ASN A 38 4.157 -4.000 8.573 1.00 0.21 C ATOM 590 CG ASN A 38 5.647 -3.935 8.230 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.340 -2.977 8.562 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.151 -4.951 7.537 1.00 0.27 N ATOM 0 H ASN A 38 1.767 -3.623 9.423 1.00 0.22 H new ATOM 0 HA ASN A 38 4.452 -3.772 10.667 1.00 0.21 H new ATOM 0 HB2 ASN A 38 3.846 -5.045 8.586 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.593 -3.509 7.780 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.135 -4.947 7.269 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.554 -5.735 7.274 1.00 0.27 H new ATOM 599 N LYS A 39 5.089 -1.357 10.298 1.00 0.20 N ATOM 600 CA LYS A 39 5.351 0.045 10.364 1.00 0.23 C ATOM 601 C LYS A 39 5.918 0.607 9.058 1.00 0.18 C ATOM 602 O LYS A 39 5.782 1.800 8.784 1.00 0.25 O ATOM 603 CB LYS A 39 6.353 0.240 11.493 1.00 0.38 C ATOM 604 CG LYS A 39 5.829 -0.089 12.889 1.00 1.06 C ATOM 605 CD LYS A 39 6.975 -0.282 13.864 1.00 1.56 C ATOM 606 CE LYS A 39 6.499 -0.911 15.161 1.00 2.65 C ATOM 607 NZ LYS A 39 7.636 -1.272 16.044 1.00 3.36 N ATOM 0 H LYS A 39 5.870 -1.939 10.601 1.00 0.20 H new ATOM 0 HA LYS A 39 4.418 0.582 10.538 1.00 0.23 H new ATOM 0 HB2 LYS A 39 7.226 -0.381 11.294 1.00 0.38 H new ATOM 0 HB3 LYS A 39 6.690 1.276 11.483 1.00 0.38 H new ATOM 0 HG2 LYS A 39 5.181 0.715 13.238 1.00 1.06 H new ATOM 0 HG3 LYS A 39 5.222 -0.994 12.851 1.00 1.06 H new ATOM 0 HD2 LYS A 39 7.738 -0.914 13.410 1.00 1.56 H new ATOM 0 HD3 LYS A 39 7.442 0.680 14.074 1.00 1.56 H new ATOM 0 HE2 LYS A 39 5.840 -0.217 15.682 1.00 2.65 H new ATOM 0 HE3 LYS A 39 5.912 -1.803 14.940 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 7.273 -1.699 16.920 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 8.252 -1.953 15.556 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 8.181 -0.417 16.275 1.00 3.36 H new ATOM 621 N ASP A 40 6.547 -0.237 8.252 1.00 0.17 N ATOM 622 CA ASP A 40 7.144 0.229 6.999 1.00 0.16 C ATOM 623 C ASP A 40 6.340 -0.207 5.785 1.00 0.13 C ATOM 624 O ASP A 40 6.438 0.399 4.719 1.00 0.14 O ATOM 625 CB ASP A 40 8.579 -0.288 6.845 1.00 0.22 C ATOM 626 CG ASP A 40 9.517 0.216 7.922 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.696 1.445 8.042 1.00 0.56 O ATOM 628 OD2 ASP A 40 10.086 -0.623 8.652 1.00 0.64 O ATOM 0 H ASP A 40 6.659 -1.234 8.435 1.00 0.17 H new ATOM 0 HA ASP A 40 7.145 1.318 7.049 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.569 -1.378 6.863 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.963 0.011 5.870 1.00 0.22 H new ATOM 633 N TRP A 41 5.539 -1.244 5.944 1.00 0.11 N ATOM 634 CA TRP A 41 4.755 -1.772 4.833 1.00 0.11 C ATOM 635 C TRP A 41 3.310 -2.028 5.233 1.00 0.10 C ATOM 636 O TRP A 41 3.044 -2.625 6.270 1.00 0.13 O ATOM 637 CB TRP A 41 5.387 -3.072 4.333 1.00 0.11 C ATOM 638 CG TRP A 41 6.731 -2.880 3.700 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.937 -2.908 4.331 1.00 0.18 C ATOM 640 CD2 TRP A 41 7.009 -2.634 2.317 1.00 0.14 C ATOM 641 NE1 TRP A 41 8.946 -2.685 3.433 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.404 -2.516 2.188 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.215 -2.502 1.176 1.00 0.14 C ATOM 644 CZ2 TRP A 41 9.022 -2.274 0.966 1.00 0.22 C ATOM 645 CZ3 TRP A 41 6.828 -2.258 -0.036 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.222 -2.148 -0.132 1.00 0.20 C ATOM 0 H TRP A 41 5.411 -1.739 6.827 1.00 0.11 H new ATOM 0 HA TRP A 41 4.754 -1.025 4.039 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.484 -3.764 5.169 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.717 -3.537 3.610 1.00 0.11 H new ATOM 0 HD1 TRP A 41 8.077 -3.081 5.388 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.941 -2.650 3.656 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.140 -2.589 1.241 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.096 -2.189 0.889 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.224 -2.150 -0.925 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.672 -1.960 -1.095 1.00 0.20 H new ATOM 657 N TRP A 42 2.378 -1.579 4.407 1.00 0.09 N ATOM 658 CA TRP A 42 0.965 -1.778 4.680 1.00 0.10 C ATOM 659 C TRP A 42 0.326 -2.577 3.554 1.00 0.11 C ATOM 660 O TRP A 42 0.597 -2.334 2.378 1.00 0.12 O ATOM 661 CB TRP A 42 0.239 -0.434 4.860 1.00 0.10 C ATOM 662 CG TRP A 42 0.437 0.175 6.221 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.214 -0.314 7.220 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.151 1.380 6.731 1.00 0.12 C ATOM 665 NE1 TRP A 42 1.157 0.505 8.317 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.327 1.557 8.043 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.024 2.327 6.207 1.00 0.14 C ATOM 668 CZ2 TRP A 42 -0.046 2.642 8.828 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.396 3.407 6.988 1.00 0.17 C ATOM 670 CH2 TRP A 42 -0.903 3.555 8.284 1.00 0.19 C ATOM 0 H TRP A 42 2.575 -1.075 3.543 1.00 0.09 H new ATOM 0 HA TRP A 42 0.872 -2.336 5.612 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.592 0.266 4.102 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.827 -0.580 4.687 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.796 -1.222 7.159 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.653 0.355 9.195 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.407 2.221 5.203 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.329 2.759 9.834 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.077 4.144 6.589 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.206 4.410 8.870 1.00 0.19 H new ATOM 681 N LYS A 43 -0.497 -3.543 3.921 1.00 0.12 N ATOM 682 CA LYS A 43 -1.183 -4.373 2.946 1.00 0.15 C ATOM 683 C LYS A 43 -2.447 -3.670 2.499 1.00 0.12 C ATOM 684 O LYS A 43 -3.293 -3.329 3.322 1.00 0.13 O ATOM 685 CB LYS A 43 -1.528 -5.736 3.546 1.00 0.22 C ATOM 686 CG LYS A 43 -2.009 -6.757 2.521 1.00 0.27 C ATOM 687 CD LYS A 43 -2.413 -8.058 3.197 1.00 0.43 C ATOM 688 CE LYS A 43 -2.621 -9.196 2.204 1.00 1.04 C ATOM 689 NZ LYS A 43 -3.538 -8.825 1.095 1.00 1.83 N ATOM 0 H LYS A 43 -0.707 -3.773 4.892 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.528 -4.534 2.090 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.648 -6.132 4.054 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.301 -5.604 4.303 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -2.857 -6.352 1.968 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.218 -6.950 1.796 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -1.644 -8.344 3.915 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -3.333 -7.900 3.760 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.657 -9.493 1.790 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.023 -10.063 2.729 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -3.606 -9.615 0.422 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -4.481 -8.616 1.480 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -3.170 -7.984 0.606 1.00 1.83 H new ATOM 703 N VAL A 44 -2.571 -3.448 1.206 1.00 0.12 N ATOM 704 CA VAL A 44 -3.728 -2.768 0.660 1.00 0.12 C ATOM 705 C VAL A 44 -4.305 -3.511 -0.538 1.00 0.12 C ATOM 706 O VAL A 44 -3.727 -4.485 -1.026 1.00 0.17 O ATOM 707 CB VAL A 44 -3.379 -1.327 0.231 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.112 -0.445 1.441 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.180 -1.329 -0.701 1.00 0.17 C ATOM 0 H VAL A 44 -1.880 -3.730 0.510 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.474 -2.741 1.454 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.236 -0.915 -0.302 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -2.869 0.564 1.109 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -4.000 -0.415 2.072 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.276 -0.851 2.010 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -1.946 -0.306 -0.995 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.322 -1.765 -0.189 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.410 -1.918 -1.589 1.00 0.17 H new ATOM 719 N GLU A 45 -5.459 -3.046 -0.982 1.00 0.13 N ATOM 720 CA GLU A 45 -6.155 -3.622 -2.118 1.00 0.16 C ATOM 721 C GLU A 45 -6.482 -2.531 -3.137 1.00 0.16 C ATOM 722 O GLU A 45 -7.150 -1.550 -2.807 1.00 0.18 O ATOM 723 CB GLU A 45 -7.442 -4.298 -1.627 1.00 0.27 C ATOM 724 CG GLU A 45 -8.162 -5.135 -2.670 1.00 0.40 C ATOM 725 CD GLU A 45 -9.198 -6.050 -2.045 1.00 0.77 C ATOM 726 OE1 GLU A 45 -9.835 -5.649 -1.047 1.00 1.35 O ATOM 727 OE2 GLU A 45 -9.375 -7.186 -2.535 1.00 0.93 O ATOM 0 H GLU A 45 -5.943 -2.253 -0.561 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.520 -4.365 -2.601 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.199 -4.934 -0.776 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.124 -3.529 -1.265 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -8.647 -4.477 -3.392 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.435 -5.732 -3.221 1.00 0.40 H new ATOM 734 N VAL A 46 -5.982 -2.684 -4.359 1.00 0.18 N ATOM 735 CA VAL A 46 -6.249 -1.719 -5.423 1.00 0.21 C ATOM 736 C VAL A 46 -7.073 -2.386 -6.481 1.00 0.24 C ATOM 737 O VAL A 46 -6.604 -3.352 -7.069 1.00 0.25 O ATOM 738 CB VAL A 46 -4.988 -1.194 -6.137 1.00 0.21 C ATOM 739 CG1 VAL A 46 -4.878 0.316 -6.025 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.744 -1.892 -5.639 1.00 0.26 C ATOM 0 H VAL A 46 -5.390 -3.466 -4.638 1.00 0.18 H new ATOM 0 HA VAL A 46 -6.744 -0.878 -4.938 1.00 0.21 H new ATOM 0 HB VAL A 46 -5.083 -1.429 -7.197 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -3.978 0.654 -6.539 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -5.753 0.779 -6.482 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -4.824 0.600 -4.974 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -2.872 -1.499 -6.162 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.633 -1.719 -4.569 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.828 -2.962 -5.826 1.00 0.26 H new ATOM 750 N ASN A 47 -8.281 -1.869 -6.695 1.00 0.31 N ATOM 751 CA ASN A 47 -9.246 -2.355 -7.694 1.00 0.40 C ATOM 752 C ASN A 47 -9.672 -3.798 -7.446 1.00 0.46 C ATOM 753 O ASN A 47 -10.860 -4.093 -7.293 1.00 0.94 O ATOM 754 CB ASN A 47 -8.746 -2.145 -9.150 1.00 0.46 C ATOM 755 CG ASN A 47 -7.475 -2.885 -9.569 1.00 0.92 C ATOM 756 OD1 ASN A 47 -7.507 -4.080 -9.864 1.00 1.69 O ATOM 757 ND2 ASN A 47 -6.347 -2.174 -9.634 1.00 0.88 N ATOM 0 H ASN A 47 -8.632 -1.073 -6.163 1.00 0.31 H new ATOM 0 HA ASN A 47 -10.138 -1.741 -7.572 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.547 -2.440 -9.828 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -8.580 -1.078 -9.299 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.480 -2.619 -9.935 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -6.352 -1.185 -9.383 1.00 0.88 H new ATOM 764 N ASP A 48 -8.698 -4.660 -7.388 1.00 0.33 N ATOM 765 CA ASP A 48 -8.908 -6.089 -7.159 1.00 0.32 C ATOM 766 C ASP A 48 -7.597 -6.788 -6.781 1.00 0.28 C ATOM 767 O ASP A 48 -7.597 -7.949 -6.370 1.00 0.33 O ATOM 768 CB ASP A 48 -9.489 -6.739 -8.419 1.00 0.38 C ATOM 769 CG ASP A 48 -10.109 -8.097 -8.156 1.00 0.47 C ATOM 770 OD1 ASP A 48 -11.261 -8.151 -7.674 1.00 0.62 O ATOM 771 OD2 ASP A 48 -9.460 -9.120 -8.458 1.00 0.52 O ATOM 0 H ASP A 48 -7.717 -4.402 -7.498 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.608 -6.199 -6.331 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -10.243 -6.078 -8.846 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.700 -6.845 -9.163 1.00 0.38 H new ATOM 776 N ARG A 49 -6.486 -6.066 -6.889 1.00 0.23 N ATOM 777 CA ARG A 49 -5.178 -6.627 -6.588 1.00 0.21 C ATOM 778 C ARG A 49 -4.808 -6.374 -5.137 1.00 0.19 C ATOM 779 O ARG A 49 -4.847 -5.237 -4.663 1.00 0.30 O ATOM 780 CB ARG A 49 -4.096 -6.025 -7.498 1.00 0.25 C ATOM 781 CG ARG A 49 -4.264 -6.318 -8.987 1.00 0.31 C ATOM 782 CD ARG A 49 -4.203 -7.809 -9.292 1.00 0.35 C ATOM 783 NE ARG A 49 -5.505 -8.460 -9.135 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.673 -9.714 -8.713 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.619 -10.472 -8.436 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.896 -10.207 -8.567 1.00 0.51 N ATOM 0 H ARG A 49 -6.468 -5.090 -7.183 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.233 -7.701 -6.766 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -4.084 -4.944 -7.356 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -3.124 -6.400 -7.177 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -5.219 -5.918 -9.328 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.484 -5.802 -9.547 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.846 -7.955 -10.312 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.479 -8.284 -8.630 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.339 -7.919 -9.363 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.677 -10.096 -8.546 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.751 -11.431 -8.113 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.708 -9.627 -8.778 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -7.024 -11.166 -8.244 1.00 0.51 H new ATOM 800 N GLN A 50 -4.458 -7.437 -4.437 1.00 0.15 N ATOM 801 CA GLN A 50 -4.068 -7.340 -3.044 1.00 0.14 C ATOM 802 C GLN A 50 -2.566 -7.507 -2.891 1.00 0.12 C ATOM 803 O GLN A 50 -1.953 -8.369 -3.528 1.00 0.18 O ATOM 804 CB GLN A 50 -4.784 -8.397 -2.207 1.00 0.18 C ATOM 805 CG GLN A 50 -6.271 -8.145 -2.047 1.00 0.24 C ATOM 806 CD GLN A 50 -6.883 -9.003 -0.955 1.00 0.38 C ATOM 807 OE1 GLN A 50 -6.165 -9.549 -0.114 1.00 1.21 O ATOM 808 NE2 GLN A 50 -8.206 -9.090 -0.915 1.00 1.19 N ATOM 0 H GLN A 50 -4.436 -8.384 -4.815 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.354 -6.350 -2.689 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.638 -9.373 -2.669 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.324 -8.439 -1.220 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.437 -7.093 -1.816 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.776 -8.347 -2.992 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -8.769 -8.626 -1.627 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -8.660 -9.621 -0.172 1.00 1.19 H new ATOM 817 N GLY A 51 -1.983 -6.676 -2.048 1.00 0.10 N ATOM 818 CA GLY A 51 -0.557 -6.741 -1.794 1.00 0.10 C ATOM 819 C GLY A 51 -0.077 -5.622 -0.906 1.00 0.09 C ATOM 820 O GLY A 51 -0.873 -4.838 -0.403 1.00 0.11 O ATOM 0 H GLY A 51 -2.474 -5.949 -1.528 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.317 -7.697 -1.329 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.020 -6.704 -2.742 1.00 0.10 H new ATOM 824 N PHE A 52 1.219 -5.556 -0.704 1.00 0.09 N ATOM 825 CA PHE A 52 1.810 -4.573 0.185 1.00 0.09 C ATOM 826 C PHE A 52 2.388 -3.363 -0.534 1.00 0.09 C ATOM 827 O PHE A 52 2.838 -3.449 -1.679 1.00 0.09 O ATOM 828 CB PHE A 52 2.906 -5.247 0.998 1.00 0.11 C ATOM 829 CG PHE A 52 2.381 -6.196 2.032 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.811 -7.407 1.660 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.462 -5.878 3.377 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.332 -8.281 2.615 1.00 0.19 C ATOM 833 CE2 PHE A 52 1.986 -6.751 4.337 1.00 0.16 C ATOM 834 CZ PHE A 52 1.420 -7.955 3.955 1.00 0.19 C ATOM 0 H PHE A 52 1.894 -6.178 -1.148 1.00 0.09 H new ATOM 0 HA PHE A 52 1.009 -4.197 0.822 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.569 -5.788 0.323 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.507 -4.482 1.489 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.742 -7.667 0.614 1.00 0.16 H new ATOM 0 HD2 PHE A 52 2.901 -4.939 3.679 1.00 0.14 H new ATOM 0 HE1 PHE A 52 0.889 -9.219 2.315 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.056 -6.494 5.384 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.048 -8.639 4.703 1.00 0.19 H new ATOM 844 N VAL A 53 2.346 -2.235 0.167 1.00 0.10 N ATOM 845 CA VAL A 53 2.888 -0.972 -0.308 1.00 0.10 C ATOM 846 C VAL A 53 3.558 -0.255 0.861 1.00 0.10 C ATOM 847 O VAL A 53 3.292 -0.582 2.020 1.00 0.10 O ATOM 848 CB VAL A 53 1.797 -0.043 -0.892 1.00 0.11 C ATOM 849 CG1 VAL A 53 1.062 -0.721 -2.031 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.821 0.392 0.194 1.00 0.11 C ATOM 0 H VAL A 53 1.927 -2.174 1.095 1.00 0.10 H new ATOM 0 HA VAL A 53 3.599 -1.196 -1.104 1.00 0.10 H new ATOM 0 HB VAL A 53 2.288 0.846 -1.287 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.300 -0.048 -2.424 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.769 -0.971 -2.822 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.588 -1.632 -1.667 1.00 0.12 H new ATOM 0 HG21 VAL A 53 0.063 1.044 -0.239 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.341 -0.487 0.625 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.360 0.930 0.974 1.00 0.11 H new ATOM 860 N PRO A 54 4.455 0.701 0.588 1.00 0.10 N ATOM 861 CA PRO A 54 5.127 1.464 1.639 1.00 0.11 C ATOM 862 C PRO A 54 4.129 2.240 2.494 1.00 0.10 C ATOM 863 O PRO A 54 3.286 2.966 1.967 1.00 0.10 O ATOM 864 CB PRO A 54 6.014 2.441 0.861 1.00 0.11 C ATOM 865 CG PRO A 54 6.195 1.807 -0.472 1.00 0.12 C ATOM 866 CD PRO A 54 4.907 1.094 -0.754 1.00 0.12 C ATOM 0 HA PRO A 54 5.678 0.821 2.325 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.543 3.420 0.773 1.00 0.11 H new ATOM 0 HB3 PRO A 54 6.971 2.592 1.361 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.405 2.555 -1.237 1.00 0.12 H new ATOM 0 HG3 PRO A 54 7.035 1.112 -0.466 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.185 1.743 -1.251 1.00 0.12 H new ATOM 0 HD3 PRO A 54 5.056 0.229 -1.401 1.00 0.12 H new ATOM 874 N ALA A 55 4.230 2.091 3.807 1.00 0.11 N ATOM 875 CA ALA A 55 3.339 2.790 4.729 1.00 0.11 C ATOM 876 C ALA A 55 3.570 4.298 4.656 1.00 0.12 C ATOM 877 O ALA A 55 2.689 5.090 4.986 1.00 0.16 O ATOM 878 CB ALA A 55 3.554 2.291 6.145 1.00 0.12 C ATOM 0 H ALA A 55 4.920 1.492 4.261 1.00 0.11 H new ATOM 0 HA ALA A 55 2.309 2.585 4.439 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.884 2.820 6.823 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.346 1.222 6.190 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.587 2.472 6.442 1.00 0.12 H new ATOM 884 N ALA A 56 4.766 4.683 4.228 1.00 0.12 N ATOM 885 CA ALA A 56 5.121 6.090 4.089 1.00 0.15 C ATOM 886 C ALA A 56 4.561 6.653 2.791 1.00 0.14 C ATOM 887 O ALA A 56 4.696 7.841 2.506 1.00 0.17 O ATOM 888 CB ALA A 56 6.636 6.260 4.125 1.00 0.17 C ATOM 0 H ALA A 56 5.511 4.036 3.970 1.00 0.12 H new ATOM 0 HA ALA A 56 4.687 6.640 4.924 1.00 0.15 H new ATOM 0 HB1 ALA A 56 6.886 7.316 4.020 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.021 5.888 5.074 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.085 5.698 3.306 1.00 0.17 H new ATOM 894 N TYR A 57 3.919 5.789 2.015 1.00 0.12 N ATOM 895 CA TYR A 57 3.342 6.187 0.733 1.00 0.12 C ATOM 896 C TYR A 57 1.831 6.241 0.825 1.00 0.12 C ATOM 897 O TYR A 57 1.150 6.535 -0.154 1.00 0.13 O ATOM 898 CB TYR A 57 3.730 5.195 -0.369 1.00 0.11 C ATOM 899 CG TYR A 57 5.109 5.410 -0.951 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.231 5.496 -0.135 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.287 5.521 -2.324 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.488 5.689 -0.672 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.540 5.713 -2.868 1.00 0.14 C ATOM 904 CZ TYR A 57 7.640 5.799 -2.039 1.00 0.14 C ATOM 905 OH TYR A 57 8.893 5.990 -2.576 1.00 0.17 O ATOM 0 H TYR A 57 3.783 4.806 2.250 1.00 0.12 H new ATOM 0 HA TYR A 57 3.732 7.175 0.488 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.673 4.184 0.034 1.00 0.11 H new ATOM 0 HB3 TYR A 57 2.996 5.259 -1.173 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.118 5.411 0.936 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.429 5.456 -2.977 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.350 5.754 -0.024 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.660 5.796 -3.938 1.00 0.14 H new ATOM 0 HH TYR A 57 9.568 5.611 -1.975 1.00 0.17 H new ATOM 915 N VAL A 58 1.316 5.987 2.008 1.00 0.13 N ATOM 916 CA VAL A 58 -0.112 5.958 2.214 1.00 0.13 C ATOM 917 C VAL A 58 -0.486 6.656 3.525 1.00 0.16 C ATOM 918 O VAL A 58 0.304 6.680 4.471 1.00 0.19 O ATOM 919 CB VAL A 58 -0.592 4.490 2.185 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.316 4.099 3.452 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.459 4.227 0.968 1.00 0.12 C ATOM 0 H VAL A 58 1.869 5.797 2.844 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.612 6.504 1.414 1.00 0.13 H new ATOM 0 HB VAL A 58 0.299 3.866 2.118 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.634 3.059 3.383 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.648 4.219 4.305 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -2.190 4.737 3.583 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.784 3.187 0.971 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.331 4.880 0.995 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.885 4.425 0.063 1.00 0.12 H new ATOM 931 N LYS A 59 -1.673 7.246 3.563 1.00 0.16 N ATOM 932 CA LYS A 59 -2.145 7.957 4.749 1.00 0.21 C ATOM 933 C LYS A 59 -3.590 7.574 5.078 1.00 0.17 C ATOM 934 O LYS A 59 -4.420 7.427 4.178 1.00 0.16 O ATOM 935 CB LYS A 59 -2.024 9.481 4.523 1.00 0.28 C ATOM 936 CG LYS A 59 -3.177 10.294 5.092 1.00 0.25 C ATOM 937 CD LYS A 59 -4.022 10.909 3.986 1.00 0.43 C ATOM 938 CE LYS A 59 -5.385 11.340 4.500 1.00 0.29 C ATOM 939 NZ LYS A 59 -5.279 12.335 5.600 1.00 0.53 N ATOM 0 H LYS A 59 -2.331 7.247 2.784 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.524 7.672 5.599 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -1.094 9.830 4.971 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -1.954 9.673 3.452 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.801 9.655 5.716 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.786 11.083 5.734 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.502 11.770 3.565 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -4.148 10.187 3.179 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.963 11.767 3.680 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.932 10.466 4.854 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -6.228 12.677 5.851 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -4.841 11.889 6.431 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.694 13.136 5.288 1.00 0.53 H new ATOM 953 N LYS A 60 -3.869 7.400 6.369 1.00 0.18 N ATOM 954 CA LYS A 60 -5.219 7.054 6.846 1.00 0.18 C ATOM 955 C LYS A 60 -6.215 8.131 6.429 1.00 0.20 C ATOM 956 O LYS A 60 -6.057 9.299 6.784 1.00 0.25 O ATOM 957 CB LYS A 60 -5.281 6.946 8.392 1.00 0.20 C ATOM 958 CG LYS A 60 -5.424 5.541 8.981 1.00 0.59 C ATOM 959 CD LYS A 60 -4.289 4.631 8.573 1.00 0.19 C ATOM 960 CE LYS A 60 -3.948 3.612 9.676 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.159 3.032 10.311 1.00 0.84 N ATOM 0 H LYS A 60 -3.177 7.492 7.112 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.466 6.089 6.404 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.375 7.395 8.800 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -6.120 7.548 8.741 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.461 5.607 10.068 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.370 5.107 8.656 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.558 4.101 7.659 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.407 5.230 8.346 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.345 2.809 9.251 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -3.339 4.098 10.439 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -4.884 2.236 10.921 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -5.633 3.759 10.883 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -5.809 2.694 9.573 1.00 0.84 H new ATOM 975 N LEU A 61 -7.234 7.753 5.674 1.00 0.22 N ATOM 976 CA LEU A 61 -8.253 8.714 5.258 1.00 0.27 C ATOM 977 C LEU A 61 -9.258 8.911 6.385 1.00 0.42 C ATOM 978 O LEU A 61 -9.987 9.899 6.425 1.00 0.54 O ATOM 979 CB LEU A 61 -8.978 8.250 3.993 1.00 0.24 C ATOM 980 CG LEU A 61 -8.172 8.321 2.697 1.00 0.21 C ATOM 981 CD1 LEU A 61 -8.906 7.585 1.598 1.00 0.24 C ATOM 982 CD2 LEU A 61 -7.930 9.762 2.282 1.00 0.26 C ATOM 0 H LEU A 61 -7.381 6.801 5.338 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.757 9.658 5.033 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.302 7.220 4.141 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.878 8.853 3.872 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.204 7.850 2.869 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.328 7.638 0.676 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -9.038 6.542 1.884 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -9.882 8.044 1.441 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.354 9.782 1.357 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -8.886 10.261 2.125 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.376 10.278 3.066 1.00 0.26 H new ATOM 1081 N PRO B 6 11.463 0.480 2.881 1.00 0.27 N ATOM 1082 CA PRO B 6 10.939 0.751 1.539 1.00 0.25 C ATOM 1083 C PRO B 6 11.705 1.865 0.819 1.00 0.23 C ATOM 1084 O PRO B 6 12.496 2.584 1.437 1.00 0.29 O ATOM 1085 CB PRO B 6 9.500 1.184 1.824 1.00 0.38 C ATOM 1086 CG PRO B 6 9.564 1.837 3.159 1.00 0.50 C ATOM 1087 CD PRO B 6 10.644 1.123 3.930 1.00 0.44 C ATOM 0 HA PRO B 6 11.026 -0.112 0.879 1.00 0.25 H new ATOM 0 HB2 PRO B 6 9.135 1.873 1.062 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.823 0.330 1.832 1.00 0.38 H new ATOM 0 HG2 PRO B 6 9.793 2.898 3.062 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.606 1.764 3.674 1.00 0.50 H new ATOM 0 HD2 PRO B 6 11.234 1.818 4.528 1.00 0.44 H new ATOM 0 HD3 PRO B 6 10.225 0.388 4.617 1.00 0.44 H new ATOM 1095 N PRO B 7 11.480 2.019 -0.500 1.00 0.31 N ATOM 1096 CA PRO B 7 12.142 3.052 -1.303 1.00 0.38 C ATOM 1097 C PRO B 7 11.784 4.456 -0.827 1.00 0.30 C ATOM 1098 O PRO B 7 10.618 4.744 -0.538 1.00 0.32 O ATOM 1099 CB PRO B 7 11.613 2.811 -2.722 1.00 0.54 C ATOM 1100 CG PRO B 7 10.353 2.038 -2.539 1.00 0.61 C ATOM 1101 CD PRO B 7 10.565 1.199 -1.314 1.00 0.47 C ATOM 0 HA PRO B 7 13.228 2.990 -1.234 1.00 0.38 H new ATOM 0 HB2 PRO B 7 11.427 3.752 -3.239 1.00 0.54 H new ATOM 0 HB3 PRO B 7 12.333 2.255 -3.322 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.500 2.704 -2.414 1.00 0.61 H new ATOM 0 HG3 PRO B 7 10.146 1.415 -3.409 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.628 1.003 -0.793 1.00 0.47 H new ATOM 0 HD3 PRO B 7 11.002 0.231 -1.559 1.00 0.47 H new