USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=13 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+ 180:sc= -0.33 (180deg=-0.283) USER MOD Set 1.2: A 50 GLN : amide:sc= 1.09 K(o=0.76,f=-6.5!) USER MOD Set 2.1: A 16 GLN : amide:sc= -0.434 X(o=1.1,f=1.1) USER MOD Set 2.2: A 24 THR OG1 : rot 101:sc= 1.53 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -150:sc= -1.7! USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= -2.06! (180deg=-2.86!) USER MOD Single : A 19 SER OG : rot -70:sc= 1.19 USER MOD Single : A 25 MET CE :methyl 179:sc= -10.4! (180deg=-10.5!) USER MOD Single : A 26 LYS NZ :NH3+ 146:sc= 0.993 (180deg=-1.14) 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= 0.271 K(o=0.27,f=-9.8!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -33:sc= 0.225 USER MOD Single : A 38 ASN : amide:sc= 0.236 K(o=0.24,f=-10!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.59 K(o=-2.6,f=-3.1) USER MOD Single : A 57 TYR OH : rot 21:sc= 0.074 USER MOD Single : A 59 LYS NZ :NH3+ 142:sc= 0.0736 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -175:sc= -0.0119 (180deg=-0.147) USER MOD ----------------------------------------------------------------- ATOM 90 N GLU A 7 -11.197 0.329 5.664 1.00 0.40 N ATOM 91 CA GLU A 7 -10.352 1.465 6.024 1.00 0.30 C ATOM 92 C GLU A 7 -9.678 2.002 4.767 1.00 0.21 C ATOM 93 O GLU A 7 -8.998 1.264 4.066 1.00 0.27 O ATOM 94 CB GLU A 7 -9.298 1.019 7.038 1.00 0.41 C ATOM 95 CG GLU A 7 -8.986 2.046 8.109 1.00 0.62 C ATOM 96 CD GLU A 7 -8.227 1.437 9.267 1.00 0.89 C ATOM 97 OE1 GLU A 7 -7.005 1.226 9.135 1.00 1.75 O ATOM 98 OE2 GLU A 7 -8.849 1.155 10.314 1.00 1.62 O ATOM 0 HA GLU A 7 -10.959 2.252 6.472 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -9.639 0.102 7.519 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.378 0.776 6.505 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -8.399 2.856 7.676 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -9.915 2.485 8.474 1.00 0.62 H new ATOM 105 N LEU A 8 -9.882 3.270 4.464 1.00 0.28 N ATOM 106 CA LEU A 8 -9.308 3.844 3.261 1.00 0.22 C ATOM 107 C LEU A 8 -8.067 4.673 3.525 1.00 0.18 C ATOM 108 O LEU A 8 -7.917 5.318 4.569 1.00 0.23 O ATOM 109 CB LEU A 8 -10.349 4.683 2.534 1.00 0.25 C ATOM 110 CG LEU A 8 -11.516 3.870 1.974 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.632 4.772 1.467 1.00 0.38 C ATOM 112 CD2 LEU A 8 -11.039 2.936 0.871 1.00 0.32 C ATOM 0 H LEU A 8 -10.435 3.917 5.027 1.00 0.28 H new ATOM 0 HA LEU A 8 -8.998 3.007 2.635 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.739 5.435 3.220 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.865 5.217 1.716 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.920 3.269 2.788 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.445 4.160 1.076 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -13.003 5.388 2.286 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.249 5.415 0.675 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.885 2.366 0.486 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.598 3.521 0.064 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.292 2.251 1.272 1.00 0.32 H new ATOM 124 N VAL A 9 -7.181 4.641 2.550 1.00 0.13 N ATOM 125 CA VAL A 9 -5.933 5.386 2.590 1.00 0.12 C ATOM 126 C VAL A 9 -5.715 6.118 1.281 1.00 0.11 C ATOM 127 O VAL A 9 -6.280 5.758 0.248 1.00 0.11 O ATOM 128 CB VAL A 9 -4.706 4.490 2.843 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.511 4.252 4.321 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.822 3.179 2.096 1.00 0.13 C ATOM 0 H VAL A 9 -7.306 4.093 1.699 1.00 0.13 H new ATOM 0 HA VAL A 9 -6.027 6.085 3.421 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.827 5.012 2.464 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.639 3.617 4.475 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.359 5.206 4.826 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.394 3.761 4.730 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.941 2.568 2.294 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.714 2.648 2.429 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.894 3.375 1.026 1.00 0.13 H new ATOM 140 N LEU A 10 -4.885 7.134 1.330 1.00 0.11 N ATOM 141 CA LEU A 10 -4.576 7.926 0.154 1.00 0.11 C ATOM 142 C LEU A 10 -3.152 7.660 -0.290 1.00 0.11 C ATOM 143 O LEU A 10 -2.242 7.622 0.537 1.00 0.12 O ATOM 144 CB LEU A 10 -4.747 9.416 0.450 1.00 0.13 C ATOM 145 CG LEU A 10 -4.377 10.352 -0.700 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.555 10.525 -1.647 1.00 0.16 C ATOM 147 CD2 LEU A 10 -3.906 11.695 -0.162 1.00 0.18 C ATOM 0 H LEU A 10 -4.406 7.436 2.178 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.265 7.642 -0.642 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.785 9.599 0.727 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.136 9.671 1.316 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.556 9.906 -1.262 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.273 11.195 -2.460 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.838 9.555 -2.057 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.399 10.949 -1.104 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.646 12.350 -0.994 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.703 12.152 0.424 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.030 11.547 0.470 1.00 0.18 H new ATOM 159 N ALA A 11 -2.965 7.454 -1.581 1.00 0.11 N ATOM 160 CA ALA A 11 -1.641 7.209 -2.119 1.00 0.12 C ATOM 161 C ALA A 11 -0.915 8.533 -2.348 1.00 0.12 C ATOM 162 O ALA A 11 -1.247 9.279 -3.273 1.00 0.14 O ATOM 163 CB ALA A 11 -1.729 6.422 -3.417 1.00 0.13 C ATOM 0 H ALA A 11 -3.713 7.452 -2.275 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.076 6.618 -1.398 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.726 6.248 -3.806 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.217 5.465 -3.230 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.308 6.988 -4.147 1.00 0.13 H new ATOM 169 N LEU A 12 0.055 8.825 -1.492 1.00 0.13 N ATOM 170 CA LEU A 12 0.823 10.061 -1.568 1.00 0.14 C ATOM 171 C LEU A 12 1.721 10.119 -2.797 1.00 0.15 C ATOM 172 O LEU A 12 1.913 11.184 -3.382 1.00 0.19 O ATOM 173 CB LEU A 12 1.679 10.223 -0.312 1.00 0.16 C ATOM 174 CG LEU A 12 0.932 10.751 0.914 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.040 9.717 1.445 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.909 11.176 2.005 1.00 0.21 C ATOM 0 H LEU A 12 0.332 8.212 -0.725 1.00 0.13 H new ATOM 0 HA LEU A 12 0.103 10.876 -1.646 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.119 9.257 -0.063 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.503 10.900 -0.537 1.00 0.16 H new ATOM 0 HG LEU A 12 0.362 11.627 0.605 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.558 10.118 2.316 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.768 9.471 0.672 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.505 8.817 1.729 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.354 11.548 2.866 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.514 10.320 2.305 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.559 11.964 1.625 1.00 0.21 H new ATOM 188 N TYR A 13 2.288 8.985 -3.179 1.00 0.15 N ATOM 189 CA TYR A 13 3.186 8.944 -4.324 1.00 0.17 C ATOM 190 C TYR A 13 2.922 7.707 -5.170 1.00 0.16 C ATOM 191 O TYR A 13 2.165 6.821 -4.776 1.00 0.16 O ATOM 192 CB TYR A 13 4.659 8.945 -3.874 1.00 0.19 C ATOM 193 CG TYR A 13 4.925 9.679 -2.577 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.133 11.053 -2.561 1.00 0.20 C ATOM 195 CD2 TYR A 13 4.967 8.996 -1.371 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.378 11.722 -1.378 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.212 9.656 -0.185 1.00 0.19 C ATOM 198 CZ TYR A 13 5.412 11.020 -0.192 1.00 0.21 C ATOM 199 OH TYR A 13 5.648 11.684 0.992 1.00 0.24 O ATOM 0 H TYR A 13 2.144 8.087 -2.717 1.00 0.15 H new ATOM 0 HA TYR A 13 2.997 9.837 -4.919 1.00 0.17 H new ATOM 0 HB2 TYR A 13 4.992 7.913 -3.766 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.265 9.395 -4.661 1.00 0.19 H new ATOM 0 HD1 TYR A 13 5.103 11.606 -3.488 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.805 7.928 -1.360 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.542 12.789 -1.382 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.247 9.107 0.744 1.00 0.19 H new ATOM 0 HH TYR A 13 5.638 11.044 1.734 1.00 0.24 H new ATOM 209 N ASP A 14 3.553 7.659 -6.332 1.00 0.17 N ATOM 210 CA ASP A 14 3.428 6.539 -7.236 1.00 0.17 C ATOM 211 C ASP A 14 4.379 5.450 -6.787 1.00 0.16 C ATOM 212 O ASP A 14 5.527 5.724 -6.427 1.00 0.21 O ATOM 213 CB ASP A 14 3.755 6.973 -8.667 1.00 0.23 C ATOM 214 CG ASP A 14 3.612 5.849 -9.670 1.00 1.05 C ATOM 215 OD1 ASP A 14 2.472 5.551 -10.074 1.00 2.02 O ATOM 216 OD2 ASP A 14 4.644 5.273 -10.074 1.00 1.06 O ATOM 0 H ASP A 14 4.167 8.400 -6.671 1.00 0.17 H new ATOM 0 HA ASP A 14 2.404 6.165 -7.222 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.096 7.794 -8.952 1.00 0.23 H new ATOM 0 HB3 ASP A 14 4.775 7.356 -8.701 1.00 0.23 H new ATOM 221 N TYR A 15 3.909 4.229 -6.798 1.00 0.13 N ATOM 222 CA TYR A 15 4.722 3.106 -6.361 1.00 0.12 C ATOM 223 C TYR A 15 4.575 1.915 -7.300 1.00 0.14 C ATOM 224 O TYR A 15 3.502 1.678 -7.844 1.00 0.18 O ATOM 225 CB TYR A 15 4.332 2.693 -4.940 1.00 0.13 C ATOM 226 CG TYR A 15 5.157 1.551 -4.395 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.511 1.715 -4.143 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.586 0.309 -4.144 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.272 0.680 -3.650 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.344 -0.733 -3.645 1.00 0.26 C ATOM 231 CZ TYR A 15 6.688 -0.540 -3.405 1.00 0.29 C ATOM 232 OH TYR A 15 7.450 -1.563 -2.901 1.00 0.37 O ATOM 0 H TYR A 15 2.968 3.980 -7.104 1.00 0.13 H new ATOM 0 HA TYR A 15 5.764 3.425 -6.374 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.436 3.553 -4.279 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.280 2.408 -4.929 1.00 0.13 H new ATOM 0 HD1 TYR A 15 6.976 2.671 -4.337 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.535 0.156 -4.342 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.324 0.826 -3.456 1.00 0.27 H new ATOM 0 HE2 TYR A 15 4.887 -1.691 -3.445 1.00 0.26 H new ATOM 0 HH TYR A 15 7.093 -2.421 -3.212 1.00 0.37 H new ATOM 242 N GLN A 16 5.657 1.163 -7.461 1.00 0.14 N ATOM 243 CA GLN A 16 5.678 -0.012 -8.319 1.00 0.18 C ATOM 244 C GLN A 16 5.952 -1.250 -7.464 1.00 0.16 C ATOM 245 O GLN A 16 6.893 -1.260 -6.665 1.00 0.18 O ATOM 246 CB GLN A 16 6.785 0.148 -9.375 1.00 0.25 C ATOM 247 CG GLN A 16 6.310 0.302 -10.819 1.00 0.65 C ATOM 248 CD GLN A 16 5.325 -0.769 -11.249 1.00 0.91 C ATOM 249 OE1 GLN A 16 4.366 -0.489 -11.969 1.00 1.25 O ATOM 250 NE2 GLN A 16 5.571 -2.006 -10.842 1.00 1.92 N ATOM 0 H GLN A 16 6.546 1.353 -6.998 1.00 0.14 H new ATOM 0 HA GLN A 16 4.717 -0.123 -8.821 1.00 0.18 H new ATOM 0 HB2 GLN A 16 7.385 1.020 -9.115 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.442 -0.720 -9.319 1.00 0.25 H new ATOM 0 HG2 GLN A 16 5.845 1.281 -10.938 1.00 0.65 H new ATOM 0 HG3 GLN A 16 7.175 0.277 -11.482 1.00 0.65 H new ATOM 0 HE21 GLN A 16 6.377 -2.196 -10.246 1.00 1.92 H new ATOM 0 HE22 GLN A 16 4.955 -2.768 -11.125 1.00 1.92 H new ATOM 259 N GLU A 17 5.126 -2.279 -7.628 1.00 0.16 N ATOM 260 CA GLU A 17 5.265 -3.521 -6.865 1.00 0.17 C ATOM 261 C GLU A 17 6.585 -4.231 -7.171 1.00 0.19 C ATOM 262 O GLU A 17 7.002 -4.318 -8.329 1.00 0.24 O ATOM 263 CB GLU A 17 4.096 -4.451 -7.175 1.00 0.19 C ATOM 264 CG GLU A 17 3.987 -4.828 -8.641 1.00 0.25 C ATOM 265 CD GLU A 17 2.622 -5.357 -9.000 1.00 0.31 C ATOM 266 OE1 GLU A 17 1.716 -4.540 -9.262 1.00 0.41 O ATOM 267 OE2 GLU A 17 2.445 -6.591 -9.018 1.00 0.56 O ATOM 0 H GLU A 17 4.347 -2.279 -8.287 1.00 0.16 H new ATOM 0 HA GLU A 17 5.263 -3.263 -5.806 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.199 -5.360 -6.582 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.169 -3.971 -6.863 1.00 0.19 H new ATOM 0 HG2 GLU A 17 4.208 -3.955 -9.255 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.739 -5.581 -8.876 1.00 0.25 H new ATOM 274 N LYS A 18 7.238 -4.739 -6.133 1.00 0.23 N ATOM 275 CA LYS A 18 8.511 -5.436 -6.309 1.00 0.27 C ATOM 276 C LYS A 18 8.364 -6.954 -6.178 1.00 0.36 C ATOM 277 O LYS A 18 9.011 -7.706 -6.909 1.00 0.47 O ATOM 278 CB LYS A 18 9.546 -4.942 -5.294 1.00 0.33 C ATOM 279 CG LYS A 18 9.786 -3.430 -5.338 1.00 0.32 C ATOM 280 CD LYS A 18 10.809 -2.972 -4.302 1.00 0.43 C ATOM 281 CE LYS A 18 10.193 -2.778 -2.920 1.00 0.53 C ATOM 282 NZ LYS A 18 9.757 -4.055 -2.305 1.00 0.63 N ATOM 0 H LYS A 18 6.913 -4.684 -5.168 1.00 0.23 H new ATOM 0 HA LYS A 18 8.850 -5.212 -7.321 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.219 -5.219 -4.292 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.491 -5.455 -5.474 1.00 0.33 H new ATOM 0 HG2 LYS A 18 10.130 -3.148 -6.333 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.843 -2.910 -5.168 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.611 -3.707 -4.239 1.00 0.43 H new ATOM 0 HD3 LYS A 18 11.260 -2.035 -4.630 1.00 0.43 H new ATOM 0 HE2 LYS A 18 10.920 -2.294 -2.267 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.338 -2.106 -2.998 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 9.602 -3.915 -1.286 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 8.871 -4.370 -2.750 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.492 -4.777 -2.447 1.00 0.63 H new ATOM 296 N SER A 19 7.531 -7.406 -5.251 1.00 0.38 N ATOM 297 CA SER A 19 7.347 -8.830 -5.034 1.00 0.47 C ATOM 298 C SER A 19 5.905 -9.239 -5.351 1.00 0.34 C ATOM 299 O SER A 19 5.048 -8.377 -5.563 1.00 0.25 O ATOM 300 CB SER A 19 7.711 -9.166 -3.580 1.00 0.62 C ATOM 301 OG SER A 19 6.907 -8.435 -2.664 1.00 0.71 O ATOM 0 H SER A 19 6.975 -6.808 -4.640 1.00 0.38 H new ATOM 0 HA SER A 19 8.001 -9.390 -5.702 1.00 0.47 H new ATOM 0 HB2 SER A 19 7.582 -10.235 -3.408 1.00 0.62 H new ATOM 0 HB3 SER A 19 8.763 -8.940 -3.405 1.00 0.62 H new ATOM 0 HG SER A 19 7.163 -7.489 -2.687 1.00 0.71 H new ATOM 307 N PRO A 20 5.612 -10.554 -5.412 1.00 0.41 N ATOM 308 CA PRO A 20 4.258 -11.060 -5.686 1.00 0.39 C ATOM 309 C PRO A 20 3.273 -10.692 -4.580 1.00 0.30 C ATOM 310 O PRO A 20 2.059 -10.841 -4.730 1.00 0.37 O ATOM 311 CB PRO A 20 4.451 -12.580 -5.741 1.00 0.49 C ATOM 312 CG PRO A 20 5.894 -12.756 -6.031 1.00 0.62 C ATOM 313 CD PRO A 20 6.565 -11.664 -5.264 1.00 0.58 C ATOM 0 HA PRO A 20 3.840 -10.636 -6.599 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.175 -13.050 -4.797 1.00 0.49 H new ATOM 0 HB3 PRO A 20 3.832 -13.032 -6.516 1.00 0.49 H new ATOM 0 HG2 PRO A 20 6.246 -13.738 -5.714 1.00 0.62 H new ATOM 0 HG3 PRO A 20 6.097 -12.674 -7.099 1.00 0.62 H new ATOM 0 HD2 PRO A 20 6.717 -11.934 -4.219 1.00 0.58 H new ATOM 0 HD3 PRO A 20 7.544 -11.419 -5.676 1.00 0.58 H new ATOM 321 N ALA A 21 3.809 -10.196 -3.475 1.00 0.24 N ATOM 322 CA ALA A 21 2.999 -9.796 -2.340 1.00 0.24 C ATOM 323 C ALA A 21 2.965 -8.285 -2.255 1.00 0.19 C ATOM 324 O ALA A 21 2.731 -7.708 -1.200 1.00 0.30 O ATOM 325 CB ALA A 21 3.542 -10.395 -1.054 1.00 0.39 C ATOM 0 H ALA A 21 4.811 -10.061 -3.342 1.00 0.24 H new ATOM 0 HA ALA A 21 1.984 -10.169 -2.477 1.00 0.24 H new ATOM 0 HB1 ALA A 21 2.920 -10.082 -0.216 1.00 0.39 H new ATOM 0 HB2 ALA A 21 3.533 -11.483 -1.127 1.00 0.39 H new ATOM 0 HB3 ALA A 21 4.564 -10.051 -0.895 1.00 0.39 H new ATOM 331 N GLU A 22 3.205 -7.657 -3.389 1.00 0.22 N ATOM 332 CA GLU A 22 3.209 -6.209 -3.488 1.00 0.16 C ATOM 333 C GLU A 22 2.228 -5.767 -4.560 1.00 0.13 C ATOM 334 O GLU A 22 1.924 -6.533 -5.477 1.00 0.17 O ATOM 335 CB GLU A 22 4.611 -5.696 -3.821 1.00 0.22 C ATOM 336 CG GLU A 22 5.350 -5.112 -2.635 1.00 0.20 C ATOM 337 CD GLU A 22 6.834 -5.028 -2.871 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.299 -4.062 -3.503 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.551 -5.930 -2.413 1.00 0.66 O ATOM 0 H GLU A 22 3.403 -8.135 -4.268 1.00 0.22 H new ATOM 0 HA GLU A 22 2.908 -5.792 -2.527 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.198 -6.516 -4.234 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.534 -4.936 -4.598 1.00 0.22 H new ATOM 0 HG2 GLU A 22 4.961 -4.116 -2.422 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.159 -5.724 -1.753 1.00 0.20 H new ATOM 346 N VAL A 23 1.721 -4.551 -4.443 1.00 0.10 N ATOM 347 CA VAL A 23 0.784 -4.029 -5.426 1.00 0.10 C ATOM 348 C VAL A 23 1.173 -2.621 -5.856 1.00 0.11 C ATOM 349 O VAL A 23 1.684 -1.830 -5.064 1.00 0.18 O ATOM 350 CB VAL A 23 -0.679 -4.049 -4.920 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.290 -5.427 -5.089 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.781 -3.595 -3.471 1.00 0.11 C ATOM 0 H VAL A 23 1.940 -3.909 -3.681 1.00 0.10 H new ATOM 0 HA VAL A 23 0.839 -4.692 -6.289 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.242 -3.341 -5.529 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.318 -5.416 -4.727 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.280 -5.703 -6.144 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.712 -6.154 -4.519 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.823 -3.623 -3.153 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -0.191 -4.259 -2.839 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.402 -2.577 -3.381 1.00 0.11 H new ATOM 362 N THR A 24 0.945 -2.325 -7.126 1.00 0.13 N ATOM 363 CA THR A 24 1.277 -1.028 -7.691 1.00 0.13 C ATOM 364 C THR A 24 0.155 -0.017 -7.450 1.00 0.14 C ATOM 365 O THR A 24 -1.024 -0.314 -7.666 1.00 0.19 O ATOM 366 CB THR A 24 1.568 -1.161 -9.201 1.00 0.16 C ATOM 367 OG1 THR A 24 2.688 -2.034 -9.397 1.00 0.21 O ATOM 368 CG2 THR A 24 1.847 0.189 -9.851 1.00 0.17 C ATOM 0 H THR A 24 0.526 -2.975 -7.791 1.00 0.13 H new ATOM 0 HA THR A 24 2.173 -0.660 -7.191 1.00 0.13 H new ATOM 0 HB THR A 24 0.680 -1.577 -9.676 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.368 -2.923 -9.657 1.00 0.21 H new ATOM 0 HG21 THR A 24 2.046 0.047 -10.913 1.00 0.17 H new ATOM 0 HG22 THR A 24 0.980 0.838 -9.728 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.714 0.649 -9.377 1.00 0.17 H new ATOM 376 N MET A 25 0.533 1.172 -6.998 1.00 0.14 N ATOM 377 CA MET A 25 -0.423 2.235 -6.719 1.00 0.15 C ATOM 378 C MET A 25 -0.008 3.517 -7.426 1.00 0.15 C ATOM 379 O MET A 25 1.137 3.651 -7.861 1.00 0.18 O ATOM 380 CB MET A 25 -0.533 2.489 -5.211 1.00 0.18 C ATOM 381 CG MET A 25 0.746 3.033 -4.588 1.00 0.20 C ATOM 382 SD MET A 25 0.492 3.705 -2.933 1.00 0.30 S ATOM 383 CE MET A 25 -0.549 2.449 -2.204 1.00 0.56 C ATOM 0 H MET A 25 1.504 1.425 -6.816 1.00 0.14 H new ATOM 0 HA MET A 25 -1.397 1.919 -7.091 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.344 3.194 -5.028 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.802 1.557 -4.713 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.488 2.236 -4.541 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.155 3.812 -5.232 1.00 0.20 H new ATOM 0 HE1 MET A 25 -0.775 2.718 -1.172 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.477 2.372 -2.771 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.031 1.490 -2.224 1.00 0.56 H new ATOM 393 N LYS A 26 -0.932 4.459 -7.520 1.00 0.17 N ATOM 394 CA LYS A 26 -0.665 5.732 -8.182 1.00 0.19 C ATOM 395 C LYS A 26 -1.115 6.884 -7.296 1.00 0.18 C ATOM 396 O LYS A 26 -2.100 6.761 -6.568 1.00 0.19 O ATOM 397 CB LYS A 26 -1.367 5.825 -9.553 1.00 0.23 C ATOM 398 CG LYS A 26 -0.555 5.264 -10.714 1.00 0.43 C ATOM 399 CD LYS A 26 -0.516 3.743 -10.705 1.00 0.70 C ATOM 400 CE LYS A 26 0.334 3.198 -11.844 1.00 1.43 C ATOM 401 NZ LYS A 26 1.686 3.814 -11.881 1.00 2.63 N ATOM 0 H LYS A 26 -1.877 4.369 -7.146 1.00 0.17 H new ATOM 0 HA LYS A 26 0.410 5.795 -8.352 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.316 5.292 -9.498 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -1.599 6.870 -9.759 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -0.983 5.609 -11.655 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.462 5.652 -10.665 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -0.116 3.394 -9.753 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -1.530 3.352 -10.787 1.00 0.70 H new ATOM 0 HE2 LYS A 26 0.432 2.118 -11.737 1.00 1.43 H new ATOM 0 HE3 LYS A 26 -0.172 3.380 -12.792 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 2.379 3.111 -12.208 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 1.681 4.624 -12.533 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 1.946 4.138 -10.928 1.00 2.63 H new ATOM 415 N LYS A 27 -0.387 7.992 -7.356 1.00 0.20 N ATOM 416 CA LYS A 27 -0.713 9.173 -6.556 1.00 0.21 C ATOM 417 C LYS A 27 -2.123 9.662 -6.872 1.00 0.20 C ATOM 418 O LYS A 27 -2.482 9.849 -8.035 1.00 0.23 O ATOM 419 CB LYS A 27 0.309 10.299 -6.810 1.00 0.28 C ATOM 420 CG LYS A 27 -0.249 11.710 -6.628 1.00 0.30 C ATOM 421 CD LYS A 27 -0.375 12.092 -5.163 1.00 0.43 C ATOM 422 CE LYS A 27 -0.882 13.517 -5.000 1.00 0.98 C ATOM 423 NZ LYS A 27 -0.465 14.108 -3.701 1.00 1.29 N ATOM 0 H LYS A 27 0.435 8.101 -7.950 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.669 8.894 -5.503 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.154 10.166 -6.134 1.00 0.28 H new ATOM 0 HB3 LYS A 27 0.694 10.202 -7.825 1.00 0.28 H new ATOM 0 HG2 LYS A 27 0.401 12.424 -7.133 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -1.227 11.777 -7.105 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -1.056 11.403 -4.664 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.594 11.992 -4.675 1.00 0.43 H new ATOM 0 HE2 LYS A 27 -0.505 14.132 -5.817 1.00 0.98 H new ATOM 0 HE3 LYS A 27 -1.970 13.526 -5.070 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 -0.830 15.079 -3.628 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 -0.846 13.536 -2.921 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 0.573 14.123 -3.644 1.00 1.29 H new ATOM 437 N GLY A 28 -2.922 9.846 -5.832 1.00 0.21 N ATOM 438 CA GLY A 28 -4.284 10.318 -6.027 1.00 0.23 C ATOM 439 C GLY A 28 -5.291 9.193 -5.983 1.00 0.23 C ATOM 440 O GLY A 28 -6.495 9.425 -6.087 1.00 0.29 O ATOM 0 H GLY A 28 -2.658 9.679 -4.861 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.526 11.050 -5.257 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.355 10.829 -6.987 1.00 0.23 H new ATOM 444 N ASP A 29 -4.802 7.975 -5.811 1.00 0.21 N ATOM 445 CA ASP A 29 -5.663 6.806 -5.762 1.00 0.22 C ATOM 446 C ASP A 29 -6.055 6.506 -4.330 1.00 0.19 C ATOM 447 O ASP A 29 -5.264 6.700 -3.402 1.00 0.20 O ATOM 448 CB ASP A 29 -4.963 5.584 -6.363 1.00 0.24 C ATOM 449 CG ASP A 29 -5.743 4.976 -7.510 1.00 0.46 C ATOM 450 OD1 ASP A 29 -6.630 4.137 -7.248 1.00 0.77 O ATOM 451 OD2 ASP A 29 -5.480 5.340 -8.677 1.00 0.80 O ATOM 0 H ASP A 29 -3.809 7.771 -5.703 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.556 7.022 -6.348 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -3.972 5.873 -6.714 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.820 4.833 -5.586 1.00 0.24 H new ATOM 456 N ILE A 30 -7.277 6.048 -4.151 1.00 0.19 N ATOM 457 CA ILE A 30 -7.771 5.711 -2.832 1.00 0.18 C ATOM 458 C ILE A 30 -7.615 4.212 -2.627 1.00 0.17 C ATOM 459 O ILE A 30 -8.305 3.402 -3.252 1.00 0.23 O ATOM 460 CB ILE A 30 -9.247 6.156 -2.631 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.342 7.663 -2.328 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.900 5.370 -1.504 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.693 8.562 -3.365 1.00 0.22 C ATOM 0 H ILE A 30 -7.948 5.900 -4.905 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.187 6.250 -2.086 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.775 5.954 -3.563 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.393 7.936 -2.238 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.879 7.855 -1.360 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.932 5.699 -1.382 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.884 4.307 -1.745 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.353 5.540 -0.577 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.810 9.604 -3.067 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.632 8.323 -3.441 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.170 8.405 -4.332 1.00 0.22 H new ATOM 475 N LEU A 31 -6.679 3.856 -1.772 1.00 0.15 N ATOM 476 CA LEU A 31 -6.378 2.463 -1.491 1.00 0.15 C ATOM 477 C LEU A 31 -7.188 1.969 -0.301 1.00 0.14 C ATOM 478 O LEU A 31 -7.625 2.759 0.536 1.00 0.17 O ATOM 479 CB LEU A 31 -4.880 2.298 -1.201 1.00 0.16 C ATOM 480 CG LEU A 31 -3.965 2.047 -2.414 1.00 0.17 C ATOM 481 CD1 LEU A 31 -4.062 0.608 -2.899 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.281 3.011 -3.551 1.00 0.18 C ATOM 0 H LEU A 31 -6.105 4.520 -1.252 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.644 1.870 -2.366 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.531 3.196 -0.691 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.757 1.468 -0.505 1.00 0.16 H new ATOM 0 HG LEU A 31 -2.941 2.225 -2.086 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.403 0.468 -3.756 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -3.763 -0.067 -2.097 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.089 0.391 -3.192 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.619 2.810 -4.393 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.317 2.878 -3.864 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -4.134 4.036 -3.211 1.00 0.18 H new ATOM 494 N THR A 32 -7.397 0.669 -0.239 1.00 0.16 N ATOM 495 CA THR A 32 -8.127 0.067 0.855 1.00 0.16 C ATOM 496 C THR A 32 -7.172 -0.673 1.776 1.00 0.14 C ATOM 497 O THR A 32 -6.420 -1.534 1.328 1.00 0.15 O ATOM 498 CB THR A 32 -9.189 -0.909 0.339 1.00 0.19 C ATOM 499 OG1 THR A 32 -9.859 -0.341 -0.795 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.190 -1.220 1.437 1.00 0.20 C ATOM 0 H THR A 32 -7.068 0.006 -0.941 1.00 0.16 H new ATOM 0 HA THR A 32 -8.624 0.866 1.405 1.00 0.16 H new ATOM 0 HB THR A 32 -8.704 -1.837 0.037 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.536 -0.969 -1.123 1.00 0.27 H new ATOM 0 HG21 THR A 32 -10.940 -1.915 1.059 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.673 -1.670 2.284 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.677 -0.299 1.757 1.00 0.20 H new ATOM 508 N LEU A 33 -7.208 -0.341 3.055 1.00 0.13 N ATOM 509 CA LEU A 33 -6.333 -0.967 4.028 1.00 0.12 C ATOM 510 C LEU A 33 -6.860 -2.332 4.424 1.00 0.13 C ATOM 511 O LEU A 33 -8.034 -2.491 4.770 1.00 0.20 O ATOM 512 CB LEU A 33 -6.181 -0.097 5.273 1.00 0.13 C ATOM 513 CG LEU A 33 -4.858 0.655 5.390 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.808 1.426 6.694 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.672 -0.292 5.294 1.00 0.13 C ATOM 0 H LEU A 33 -7.837 0.362 3.444 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.355 -1.083 3.561 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -6.994 0.629 5.290 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.299 -0.729 6.153 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.796 1.356 4.558 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -3.859 1.958 6.766 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.629 2.142 6.725 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -4.899 0.733 7.530 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.745 0.275 5.381 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.726 -1.025 6.099 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.694 -0.806 4.333 1.00 0.13 H new ATOM 527 N LEU A 34 -5.981 -3.310 4.365 1.00 0.13 N ATOM 528 CA LEU A 34 -6.318 -4.674 4.712 1.00 0.14 C ATOM 529 C LEU A 34 -5.618 -5.069 6.002 1.00 0.16 C ATOM 530 O LEU A 34 -6.195 -5.745 6.855 1.00 0.19 O ATOM 531 CB LEU A 34 -5.906 -5.618 3.585 1.00 0.15 C ATOM 532 CG LEU A 34 -6.279 -5.157 2.176 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.816 -6.176 1.151 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.781 -4.921 2.057 1.00 0.20 C ATOM 0 H LEU A 34 -5.012 -3.181 4.075 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.396 -4.746 4.857 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.826 -5.760 3.629 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.363 -6.591 3.764 1.00 0.15 H new ATOM 0 HG LEU A 34 -5.775 -4.210 1.981 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -6.088 -5.836 0.152 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.734 -6.290 1.214 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.294 -7.135 1.350 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -8.019 -4.594 1.045 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.313 -5.847 2.273 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.086 -4.153 2.768 1.00 0.20 H new ATOM 546 N ASN A 35 -4.364 -4.648 6.132 1.00 0.15 N ATOM 547 CA ASN A 35 -3.579 -4.947 7.322 1.00 0.17 C ATOM 548 C ASN A 35 -2.445 -3.940 7.486 1.00 0.16 C ATOM 549 O ASN A 35 -1.607 -3.784 6.598 1.00 0.24 O ATOM 550 CB ASN A 35 -3.011 -6.368 7.248 1.00 0.20 C ATOM 551 CG ASN A 35 -2.563 -6.884 8.606 1.00 0.26 C ATOM 552 OD1 ASN A 35 -2.113 -6.120 9.457 1.00 0.48 O ATOM 553 ND2 ASN A 35 -2.695 -8.182 8.825 1.00 0.56 N ATOM 0 H ASN A 35 -3.871 -4.099 5.428 1.00 0.15 H new ATOM 0 HA ASN A 35 -4.237 -4.876 8.188 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.767 -7.038 6.839 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -2.166 -6.383 6.560 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -2.419 -8.578 9.724 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -3.072 -8.787 8.095 1.00 0.56 H new ATOM 560 N SER A 36 -2.434 -3.249 8.619 1.00 0.17 N ATOM 561 CA SER A 36 -1.411 -2.258 8.916 1.00 0.17 C ATOM 562 C SER A 36 -0.624 -2.655 10.173 1.00 0.21 C ATOM 563 O SER A 36 -0.207 -1.797 10.956 1.00 0.26 O ATOM 564 CB SER A 36 -2.071 -0.885 9.101 1.00 0.21 C ATOM 565 OG SER A 36 -3.336 -1.006 9.739 1.00 0.29 O ATOM 0 H SER A 36 -3.132 -3.360 9.355 1.00 0.17 H new ATOM 0 HA SER A 36 -0.709 -2.207 8.084 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.421 -0.243 9.695 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.194 -0.404 8.131 1.00 0.21 H new ATOM 0 HG SER A 36 -3.735 -0.117 9.847 1.00 0.29 H new ATOM 571 N THR A 37 -0.427 -3.962 10.365 1.00 0.23 N ATOM 572 CA THR A 37 0.309 -4.470 11.525 1.00 0.30 C ATOM 573 C THR A 37 1.800 -4.154 11.419 1.00 0.28 C ATOM 574 O THR A 37 2.551 -4.319 12.380 1.00 0.32 O ATOM 575 CB THR A 37 0.109 -5.999 11.710 1.00 0.36 C ATOM 576 OG1 THR A 37 0.639 -6.423 12.974 1.00 0.44 O ATOM 577 CG2 THR A 37 0.774 -6.799 10.596 1.00 0.37 C ATOM 0 H THR A 37 -0.767 -4.687 9.733 1.00 0.23 H new ATOM 0 HA THR A 37 -0.097 -3.962 12.400 1.00 0.30 H new ATOM 0 HB THR A 37 -0.964 -6.187 11.674 1.00 0.36 H new ATOM 0 HG1 THR A 37 1.419 -5.875 13.202 1.00 0.44 H new ATOM 0 HG21 THR A 37 0.610 -7.863 10.764 1.00 0.37 H new ATOM 0 HG22 THR A 37 0.344 -6.513 9.636 1.00 0.37 H new ATOM 0 HG23 THR A 37 1.844 -6.594 10.590 1.00 0.37 H new ATOM 585 N ASN A 38 2.215 -3.681 10.256 1.00 0.22 N ATOM 586 CA ASN A 38 3.603 -3.331 10.014 1.00 0.21 C ATOM 587 C ASN A 38 3.687 -1.815 9.913 1.00 0.20 C ATOM 588 O ASN A 38 2.760 -1.178 9.428 1.00 0.23 O ATOM 589 CB ASN A 38 4.089 -4.013 8.733 1.00 0.21 C ATOM 590 CG ASN A 38 5.599 -3.939 8.519 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.252 -2.964 8.891 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.169 -4.969 7.904 1.00 0.27 N ATOM 0 H ASN A 38 1.601 -3.529 9.456 1.00 0.22 H new ATOM 0 HA ASN A 38 4.246 -3.672 10.826 1.00 0.21 H new ATOM 0 HB2 ASN A 38 3.787 -5.060 8.755 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.589 -3.555 7.879 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.174 -4.966 7.729 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.602 -5.763 7.607 1.00 0.27 H new ATOM 599 N LYS A 39 4.770 -1.239 10.390 1.00 0.20 N ATOM 600 CA LYS A 39 4.944 0.180 10.395 1.00 0.23 C ATOM 601 C LYS A 39 5.580 0.699 9.107 1.00 0.18 C ATOM 602 O LYS A 39 5.395 1.862 8.746 1.00 0.25 O ATOM 603 CB LYS A 39 5.839 0.508 11.579 1.00 0.38 C ATOM 604 CG LYS A 39 5.173 0.428 12.952 1.00 1.06 C ATOM 605 CD LYS A 39 6.213 0.467 14.054 1.00 1.56 C ATOM 606 CE LYS A 39 5.591 0.226 15.419 1.00 2.65 C ATOM 607 NZ LYS A 39 6.611 0.253 16.497 1.00 3.36 N ATOM 0 H LYS A 39 5.555 -1.755 10.786 1.00 0.20 H new ATOM 0 HA LYS A 39 3.969 0.662 10.470 1.00 0.23 H new ATOM 0 HB2 LYS A 39 6.690 -0.173 11.568 1.00 0.38 H new ATOM 0 HB3 LYS A 39 6.234 1.515 11.445 1.00 0.38 H new ATOM 0 HG2 LYS A 39 4.476 1.258 13.073 1.00 1.06 H new ATOM 0 HG3 LYS A 39 4.591 -0.491 13.027 1.00 1.06 H new ATOM 0 HD2 LYS A 39 6.975 -0.288 13.862 1.00 1.56 H new ATOM 0 HD3 LYS A 39 6.714 1.435 14.048 1.00 1.56 H new ATOM 0 HE2 LYS A 39 4.835 0.986 15.614 1.00 2.65 H new ATOM 0 HE3 LYS A 39 5.082 -0.738 15.423 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 6.151 0.085 17.414 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 7.319 -0.489 16.324 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 7.079 1.182 16.509 1.00 3.36 H new ATOM 621 N ASP A 40 6.322 -0.153 8.416 1.00 0.17 N ATOM 622 CA ASP A 40 6.995 0.257 7.187 1.00 0.16 C ATOM 623 C ASP A 40 6.211 -0.167 5.955 1.00 0.13 C ATOM 624 O ASP A 40 6.276 0.482 4.909 1.00 0.14 O ATOM 625 CB ASP A 40 8.406 -0.342 7.122 1.00 0.22 C ATOM 626 CG ASP A 40 9.350 0.244 8.153 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.897 1.342 7.915 1.00 0.56 O ATOM 628 OD2 ASP A 40 9.568 -0.403 9.203 1.00 0.64 O ATOM 0 H ASP A 40 6.475 -1.126 8.680 1.00 0.17 H new ATOM 0 HA ASP A 40 7.060 1.345 7.199 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.343 -1.420 7.267 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.818 -0.178 6.126 1.00 0.22 H new ATOM 633 N TRP A 41 5.447 -1.236 6.089 1.00 0.11 N ATOM 634 CA TRP A 41 4.678 -1.770 4.972 1.00 0.11 C ATOM 635 C TRP A 41 3.219 -1.992 5.352 1.00 0.10 C ATOM 636 O TRP A 41 2.926 -2.548 6.408 1.00 0.13 O ATOM 637 CB TRP A 41 5.288 -3.094 4.500 1.00 0.11 C ATOM 638 CG TRP A 41 6.674 -2.960 3.943 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.846 -3.054 4.637 1.00 0.18 C ATOM 640 CD2 TRP A 41 7.035 -2.708 2.579 1.00 0.14 C ATOM 641 NE1 TRP A 41 8.910 -2.874 3.791 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.440 -2.661 2.524 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.309 -2.520 1.400 1.00 0.14 C ATOM 644 CZ2 TRP A 41 9.132 -2.435 1.339 1.00 0.22 C ATOM 645 CZ3 TRP A 41 6.998 -2.295 0.223 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.397 -2.253 0.200 1.00 0.20 C ATOM 0 H TRP A 41 5.340 -1.755 6.961 1.00 0.11 H new ATOM 0 HA TRP A 41 4.714 -1.037 4.166 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.309 -3.792 5.337 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.641 -3.530 3.738 1.00 0.11 H new ATOM 0 HD1 TRP A 41 7.924 -3.243 5.698 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.893 -2.895 4.062 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.229 -2.550 1.408 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.211 -2.404 1.319 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.448 -2.149 -0.695 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.906 -2.073 -0.735 1.00 0.20 H new ATOM 657 N TRP A 42 2.309 -1.563 4.488 1.00 0.09 N ATOM 658 CA TRP A 42 0.884 -1.729 4.738 1.00 0.10 C ATOM 659 C TRP A 42 0.245 -2.554 3.629 1.00 0.11 C ATOM 660 O TRP A 42 0.515 -2.337 2.448 1.00 0.12 O ATOM 661 CB TRP A 42 0.190 -0.362 4.845 1.00 0.10 C ATOM 662 CG TRP A 42 0.352 0.278 6.190 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.107 -0.184 7.220 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.252 1.495 6.651 1.00 0.12 C ATOM 665 NE1 TRP A 42 1.005 0.659 8.295 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.180 1.699 7.969 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.114 2.429 6.079 1.00 0.14 C ATOM 668 CZ2 TRP A 42 -0.220 2.797 8.721 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.513 3.524 6.827 1.00 0.17 C ATOM 670 CH2 TRP A 42 -1.063 3.697 8.133 1.00 0.19 C ATOM 0 H TRP A 42 2.532 -1.098 3.608 1.00 0.09 H new ATOM 0 HA TRP A 42 0.762 -2.255 5.685 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.593 0.304 4.082 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.872 -0.483 4.633 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.702 -1.085 7.195 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.470 0.531 9.194 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.466 2.300 5.066 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.124 2.934 9.736 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.181 4.252 6.392 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.387 4.561 8.693 1.00 0.19 H new ATOM 681 N LYS A 43 -0.584 -3.515 4.013 1.00 0.12 N ATOM 682 CA LYS A 43 -1.272 -4.360 3.049 1.00 0.15 C ATOM 683 C LYS A 43 -2.539 -3.662 2.589 1.00 0.12 C ATOM 684 O LYS A 43 -3.407 -3.349 3.404 1.00 0.13 O ATOM 685 CB LYS A 43 -1.620 -5.714 3.672 1.00 0.22 C ATOM 686 CG LYS A 43 -2.175 -6.731 2.675 1.00 0.27 C ATOM 687 CD LYS A 43 -2.603 -8.008 3.382 1.00 0.43 C ATOM 688 CE LYS A 43 -2.881 -9.154 2.416 1.00 1.04 C ATOM 689 NZ LYS A 43 -3.839 -8.780 1.347 1.00 1.83 N ATOM 0 H LYS A 43 -0.796 -3.728 4.988 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.616 -4.534 2.196 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.726 -6.128 4.139 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.352 -5.561 4.465 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -3.026 -6.301 2.146 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.418 -6.962 1.926 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -1.823 -8.310 4.081 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -3.499 -7.809 3.970 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.944 -9.477 1.962 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.276 -10.005 2.971 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -3.993 -9.594 0.718 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -4.744 -8.497 1.775 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -3.453 -7.986 0.797 1.00 1.83 H new ATOM 703 N VAL A 44 -2.642 -3.406 1.297 1.00 0.12 N ATOM 704 CA VAL A 44 -3.798 -2.726 0.744 1.00 0.12 C ATOM 705 C VAL A 44 -4.377 -3.477 -0.451 1.00 0.12 C ATOM 706 O VAL A 44 -3.815 -4.474 -0.913 1.00 0.17 O ATOM 707 CB VAL A 44 -3.452 -1.284 0.312 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.206 -0.395 1.522 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.245 -1.281 -0.612 1.00 0.17 C ATOM 0 H VAL A 44 -1.934 -3.661 0.608 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.544 -2.694 1.538 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.305 -0.879 -0.233 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -2.964 0.614 1.189 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -4.102 -0.368 2.142 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.375 -0.794 2.103 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -2.015 -0.257 -0.907 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.388 -1.710 -0.093 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.465 -1.873 -1.500 1.00 0.17 H new ATOM 719 N GLU A 45 -5.506 -2.983 -0.935 1.00 0.13 N ATOM 720 CA GLU A 45 -6.205 -3.576 -2.066 1.00 0.16 C ATOM 721 C GLU A 45 -6.523 -2.515 -3.120 1.00 0.16 C ATOM 722 O GLU A 45 -7.124 -1.479 -2.810 1.00 0.18 O ATOM 723 CB GLU A 45 -7.502 -4.217 -1.567 1.00 0.27 C ATOM 724 CG GLU A 45 -8.189 -5.141 -2.563 1.00 0.40 C ATOM 725 CD GLU A 45 -9.237 -6.012 -1.894 1.00 0.77 C ATOM 726 OE1 GLU A 45 -9.759 -5.618 -0.829 1.00 1.35 O ATOM 727 OE2 GLU A 45 -9.530 -7.110 -2.418 1.00 0.93 O ATOM 0 H GLU A 45 -5.966 -2.156 -0.553 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.568 -4.332 -2.524 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.285 -4.782 -0.661 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.198 -3.425 -1.290 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -8.657 -4.546 -3.347 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.444 -5.774 -3.045 1.00 0.40 H new ATOM 734 N VAL A 46 -6.107 -2.766 -4.355 1.00 0.18 N ATOM 735 CA VAL A 46 -6.362 -1.847 -5.460 1.00 0.21 C ATOM 736 C VAL A 46 -7.092 -2.556 -6.566 1.00 0.24 C ATOM 737 O VAL A 46 -6.551 -3.496 -7.128 1.00 0.25 O ATOM 738 CB VAL A 46 -5.087 -1.267 -6.095 1.00 0.21 C ATOM 739 CG1 VAL A 46 -5.034 0.237 -5.931 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.847 -1.947 -5.559 1.00 0.26 C ATOM 0 H VAL A 46 -5.588 -3.604 -4.619 1.00 0.18 H new ATOM 0 HA VAL A 46 -6.942 -1.036 -5.021 1.00 0.21 H new ATOM 0 HB VAL A 46 -5.119 -1.471 -7.165 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -4.122 0.621 -6.389 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -5.901 0.687 -6.416 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -5.041 0.488 -4.870 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -2.963 -1.514 -6.028 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.792 -1.805 -4.480 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.891 -3.013 -5.783 1.00 0.26 H new ATOM 750 N ASN A 47 -8.310 -2.092 -6.846 1.00 0.31 N ATOM 751 CA ASN A 47 -9.198 -2.597 -7.909 1.00 0.40 C ATOM 752 C ASN A 47 -9.554 -4.071 -7.757 1.00 0.46 C ATOM 753 O ASN A 47 -10.725 -4.445 -7.682 1.00 0.94 O ATOM 754 CB ASN A 47 -8.638 -2.299 -9.323 1.00 0.46 C ATOM 755 CG ASN A 47 -7.316 -2.971 -9.699 1.00 0.92 C ATOM 756 OD1 ASN A 47 -7.289 -4.139 -10.089 1.00 1.69 O ATOM 757 ND2 ASN A 47 -6.210 -2.232 -9.620 1.00 0.88 N ATOM 0 H ASN A 47 -8.727 -1.323 -6.321 1.00 0.31 H new ATOM 0 HA ASN A 47 -10.130 -2.045 -7.792 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.389 -2.595 -10.055 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -8.509 -1.221 -9.417 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.310 -2.631 -9.886 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -6.264 -1.267 -9.293 1.00 0.88 H new ATOM 764 N ASP A 48 -8.543 -4.881 -7.700 1.00 0.33 N ATOM 765 CA ASP A 48 -8.699 -6.330 -7.578 1.00 0.32 C ATOM 766 C ASP A 48 -7.414 -6.985 -7.081 1.00 0.28 C ATOM 767 O ASP A 48 -7.394 -8.167 -6.748 1.00 0.33 O ATOM 768 CB ASP A 48 -9.075 -6.922 -8.945 1.00 0.38 C ATOM 769 CG ASP A 48 -9.422 -8.395 -8.881 1.00 0.47 C ATOM 770 OD1 ASP A 48 -10.517 -8.736 -8.383 1.00 0.62 O ATOM 771 OD2 ASP A 48 -8.608 -9.223 -9.331 1.00 0.52 O ATOM 0 H ASP A 48 -7.572 -4.571 -7.736 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.488 -6.527 -6.853 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -9.924 -6.372 -9.351 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.244 -6.781 -9.636 1.00 0.38 H new ATOM 776 N ARG A 49 -6.347 -6.208 -7.009 1.00 0.23 N ATOM 777 CA ARG A 49 -5.059 -6.727 -6.592 1.00 0.21 C ATOM 778 C ARG A 49 -4.796 -6.427 -5.130 1.00 0.19 C ATOM 779 O ARG A 49 -4.978 -5.298 -4.671 1.00 0.30 O ATOM 780 CB ARG A 49 -3.941 -6.130 -7.451 1.00 0.25 C ATOM 781 CG ARG A 49 -4.054 -6.457 -8.936 1.00 0.31 C ATOM 782 CD ARG A 49 -3.933 -7.952 -9.206 1.00 0.35 C ATOM 783 NE ARG A 49 -5.199 -8.661 -9.023 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.289 -9.923 -8.601 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.192 -10.619 -8.325 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.478 -10.486 -8.454 1.00 0.51 N ATOM 0 H ARG A 49 -6.349 -5.213 -7.235 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.077 -7.809 -6.725 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -3.942 -5.047 -7.327 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -2.981 -6.492 -7.082 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -5.011 -6.097 -9.314 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.275 -5.926 -9.484 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.579 -8.106 -10.225 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.183 -8.378 -8.540 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.064 -8.161 -9.230 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.274 -10.189 -8.435 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.268 -11.584 -8.003 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.323 -9.955 -8.663 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -6.549 -11.451 -8.131 1.00 0.51 H new ATOM 800 N GLN A 50 -4.373 -7.442 -4.406 1.00 0.15 N ATOM 801 CA GLN A 50 -4.065 -7.301 -2.999 1.00 0.14 C ATOM 802 C GLN A 50 -2.572 -7.457 -2.786 1.00 0.12 C ATOM 803 O GLN A 50 -1.935 -8.314 -3.402 1.00 0.18 O ATOM 804 CB GLN A 50 -4.809 -8.348 -2.171 1.00 0.18 C ATOM 805 CG GLN A 50 -6.291 -8.067 -1.997 1.00 0.24 C ATOM 806 CD GLN A 50 -6.922 -8.938 -0.923 1.00 0.38 C ATOM 807 OE1 GLN A 50 -6.216 -9.526 -0.101 1.00 1.21 O ATOM 808 NE2 GLN A 50 -8.247 -8.993 -0.883 1.00 1.19 N ATOM 0 H GLN A 50 -4.234 -8.383 -4.774 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.384 -6.310 -2.675 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.689 -9.322 -2.645 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.345 -8.413 -1.187 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.431 -7.017 -1.739 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.804 -8.234 -2.944 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -8.799 -8.494 -1.580 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -8.713 -9.535 -0.155 1.00 1.19 H new ATOM 817 N GLY A 51 -2.016 -6.633 -1.924 1.00 0.10 N ATOM 818 CA GLY A 51 -0.598 -6.710 -1.643 1.00 0.10 C ATOM 819 C GLY A 51 -0.111 -5.588 -0.766 1.00 0.09 C ATOM 820 O GLY A 51 -0.900 -4.776 -0.293 1.00 0.11 O ATOM 0 H GLY A 51 -2.518 -5.909 -1.410 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.380 -7.662 -1.160 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.046 -6.696 -2.583 1.00 0.10 H new ATOM 824 N PHE A 52 1.181 -5.554 -0.549 1.00 0.09 N ATOM 825 CA PHE A 52 1.792 -4.579 0.328 1.00 0.09 C ATOM 826 C PHE A 52 2.376 -3.385 -0.406 1.00 0.09 C ATOM 827 O PHE A 52 2.796 -3.482 -1.561 1.00 0.09 O ATOM 828 CB PHE A 52 2.890 -5.269 1.125 1.00 0.11 C ATOM 829 CG PHE A 52 2.364 -6.193 2.184 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.743 -7.388 1.838 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.492 -5.868 3.522 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.263 -8.238 2.814 1.00 0.19 C ATOM 833 CE2 PHE A 52 2.014 -6.716 4.502 1.00 0.16 C ATOM 834 CZ PHE A 52 1.399 -7.903 4.146 1.00 0.19 C ATOM 0 H PHE A 52 1.842 -6.203 -0.976 1.00 0.09 H new ATOM 0 HA PHE A 52 1.008 -4.188 0.977 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.525 -5.834 0.442 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.520 -4.512 1.593 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.635 -7.653 0.797 1.00 0.16 H new ATOM 0 HD2 PHE A 52 2.971 -4.942 3.804 1.00 0.14 H new ATOM 0 HE1 PHE A 52 0.782 -9.164 2.536 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.120 -6.453 5.544 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.025 -8.568 4.911 1.00 0.19 H new ATOM 844 N VAL A 53 2.357 -2.253 0.287 1.00 0.10 N ATOM 845 CA VAL A 53 2.910 -1.003 -0.202 1.00 0.10 C ATOM 846 C VAL A 53 3.575 -0.273 0.961 1.00 0.10 C ATOM 847 O VAL A 53 3.291 -0.569 2.125 1.00 0.10 O ATOM 848 CB VAL A 53 1.833 -0.076 -0.807 1.00 0.11 C ATOM 849 CG1 VAL A 53 1.094 -0.769 -1.933 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.859 0.397 0.266 1.00 0.11 C ATOM 0 H VAL A 53 1.950 -2.180 1.219 1.00 0.10 H new ATOM 0 HA VAL A 53 3.624 -1.245 -0.989 1.00 0.10 H new ATOM 0 HB VAL A 53 2.336 0.799 -1.219 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.341 -0.096 -2.343 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.800 -1.044 -2.717 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.609 -1.667 -1.551 1.00 0.12 H new ATOM 0 HG21 VAL A 53 0.110 1.048 -0.184 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.367 -0.465 0.716 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.403 0.946 1.034 1.00 0.11 H new ATOM 860 N PRO A 54 4.490 0.659 0.678 1.00 0.10 N ATOM 861 CA PRO A 54 5.164 1.438 1.717 1.00 0.11 C ATOM 862 C PRO A 54 4.173 2.257 2.537 1.00 0.10 C ATOM 863 O PRO A 54 3.377 3.013 1.981 1.00 0.10 O ATOM 864 CB PRO A 54 6.076 2.377 0.925 1.00 0.11 C ATOM 865 CG PRO A 54 6.266 1.701 -0.384 1.00 0.12 C ATOM 866 CD PRO A 54 4.967 1.011 -0.665 1.00 0.12 C ATOM 0 HA PRO A 54 5.693 0.802 2.427 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.621 3.360 0.801 1.00 0.11 H new ATOM 0 HB3 PRO A 54 7.028 2.528 1.435 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.507 2.420 -1.167 1.00 0.12 H new ATOM 0 HG3 PRO A 54 7.089 0.988 -0.342 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.266 1.664 -1.185 1.00 0.12 H new ATOM 0 HD3 PRO A 54 5.104 0.129 -1.290 1.00 0.12 H new ATOM 874 N ALA A 55 4.224 2.112 3.854 1.00 0.11 N ATOM 875 CA ALA A 55 3.335 2.863 4.734 1.00 0.11 C ATOM 876 C ALA A 55 3.638 4.355 4.625 1.00 0.12 C ATOM 877 O ALA A 55 2.810 5.202 4.949 1.00 0.16 O ATOM 878 CB ALA A 55 3.496 2.400 6.166 1.00 0.12 C ATOM 0 H ALA A 55 4.868 1.485 4.336 1.00 0.11 H new ATOM 0 HA ALA A 55 2.304 2.686 4.428 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.826 2.970 6.810 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.252 1.340 6.235 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.526 2.556 6.485 1.00 0.12 H new ATOM 884 N ALA A 56 4.844 4.660 4.159 1.00 0.12 N ATOM 885 CA ALA A 56 5.280 6.039 3.977 1.00 0.15 C ATOM 886 C ALA A 56 4.755 6.600 2.659 1.00 0.14 C ATOM 887 O ALA A 56 5.011 7.753 2.314 1.00 0.17 O ATOM 888 CB ALA A 56 6.799 6.123 4.015 1.00 0.17 C ATOM 0 H ALA A 56 5.542 3.964 3.898 1.00 0.12 H new ATOM 0 HA ALA A 56 4.874 6.637 4.793 1.00 0.15 H new ATOM 0 HB1 ALA A 56 7.110 7.159 3.878 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.159 5.761 4.978 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.217 5.510 3.217 1.00 0.17 H new ATOM 894 N TYR A 57 4.031 5.774 1.919 1.00 0.12 N ATOM 895 CA TYR A 57 3.469 6.184 0.632 1.00 0.12 C ATOM 896 C TYR A 57 1.955 6.259 0.712 1.00 0.12 C ATOM 897 O TYR A 57 1.279 6.525 -0.284 1.00 0.13 O ATOM 898 CB TYR A 57 3.852 5.190 -0.468 1.00 0.11 C ATOM 899 CG TYR A 57 5.229 5.401 -1.052 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.354 5.438 -0.237 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.406 5.551 -2.424 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.611 5.620 -0.767 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.664 5.732 -2.964 1.00 0.14 C ATOM 904 CZ TYR A 57 7.765 5.769 -2.129 1.00 0.14 C ATOM 905 OH TYR A 57 9.022 5.952 -2.656 1.00 0.17 O ATOM 0 H TYR A 57 3.816 4.813 2.185 1.00 0.12 H new ATOM 0 HA TYR A 57 3.875 7.167 0.393 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.794 4.180 -0.063 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.117 5.255 -1.270 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.240 5.322 0.831 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.546 5.525 -3.077 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.474 5.646 -0.118 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.787 5.844 -4.031 1.00 0.14 H new ATOM 0 HH TYR A 57 9.694 5.632 -2.018 1.00 0.17 H new ATOM 915 N VAL A 58 1.429 6.047 1.904 1.00 0.13 N ATOM 916 CA VAL A 58 -0.002 6.034 2.106 1.00 0.13 C ATOM 917 C VAL A 58 -0.370 6.731 3.422 1.00 0.16 C ATOM 918 O VAL A 58 0.401 6.708 4.380 1.00 0.19 O ATOM 919 CB VAL A 58 -0.496 4.570 2.082 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.277 4.209 3.322 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.317 4.290 0.836 1.00 0.12 C ATOM 0 H VAL A 58 1.977 5.881 2.748 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.493 6.586 1.305 1.00 0.13 H new ATOM 0 HB VAL A 58 0.393 3.940 2.062 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.602 3.171 3.258 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.645 4.337 4.200 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -2.149 4.858 3.405 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.651 3.253 0.846 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.184 4.950 0.816 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.706 4.466 -0.049 1.00 0.12 H new ATOM 931 N LYS A 59 -1.535 7.368 3.453 1.00 0.16 N ATOM 932 CA LYS A 59 -1.993 8.074 4.647 1.00 0.21 C ATOM 933 C LYS A 59 -3.460 7.759 4.936 1.00 0.17 C ATOM 934 O LYS A 59 -4.271 7.655 4.013 1.00 0.16 O ATOM 935 CB LYS A 59 -1.792 9.596 4.463 1.00 0.28 C ATOM 936 CG LYS A 59 -2.920 10.455 5.021 1.00 0.25 C ATOM 937 CD LYS A 59 -3.496 11.366 3.950 1.00 0.43 C ATOM 938 CE LYS A 59 -4.971 11.649 4.193 1.00 0.29 C ATOM 939 NZ LYS A 59 -5.196 12.444 5.432 1.00 0.53 N ATOM 0 H LYS A 59 -2.181 7.411 2.665 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.403 7.737 5.500 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -0.859 9.887 4.945 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -1.682 9.809 3.400 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.707 9.814 5.419 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.548 11.055 5.851 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -2.942 12.305 3.933 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -3.370 10.904 2.971 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.381 12.188 3.339 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.513 10.706 4.265 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -5.965 13.126 5.272 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -5.456 11.806 6.211 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.325 12.956 5.679 1.00 0.53 H new ATOM 953 N LYS A 60 -3.783 7.595 6.219 1.00 0.18 N ATOM 954 CA LYS A 60 -5.161 7.310 6.654 1.00 0.18 C ATOM 955 C LYS A 60 -6.106 8.416 6.199 1.00 0.20 C ATOM 956 O LYS A 60 -5.845 9.599 6.427 1.00 0.25 O ATOM 957 CB LYS A 60 -5.277 7.221 8.192 1.00 0.20 C ATOM 958 CG LYS A 60 -5.463 5.829 8.788 1.00 0.59 C ATOM 959 CD LYS A 60 -4.306 4.914 8.474 1.00 0.19 C ATOM 960 CE LYS A 60 -4.097 3.879 9.580 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.327 3.099 9.874 1.00 0.84 N ATOM 0 H LYS A 60 -3.109 7.654 6.983 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.428 6.352 6.207 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.379 7.659 8.626 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -6.117 7.840 8.506 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.576 5.911 9.869 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.384 5.391 8.404 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.489 4.405 7.527 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.398 5.503 8.349 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.300 3.196 9.287 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -3.766 4.384 10.487 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -5.155 2.472 10.686 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -6.106 3.751 10.098 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -5.582 2.527 9.044 1.00 0.84 H new ATOM 975 N LEU A 61 -7.198 8.032 5.565 1.00 0.22 N ATOM 976 CA LEU A 61 -8.190 9.007 5.115 1.00 0.27 C ATOM 977 C LEU A 61 -9.260 9.220 6.179 1.00 0.42 C ATOM 978 O LEU A 61 -10.009 10.196 6.139 1.00 0.54 O ATOM 979 CB LEU A 61 -8.864 8.550 3.824 1.00 0.24 C ATOM 980 CG LEU A 61 -8.005 8.601 2.564 1.00 0.21 C ATOM 981 CD1 LEU A 61 -8.687 7.837 1.450 1.00 0.24 C ATOM 982 CD2 LEU A 61 -7.749 10.037 2.137 1.00 0.26 C ATOM 0 H LEU A 61 -7.425 7.062 5.348 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.663 9.944 4.933 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.210 7.526 3.962 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.748 9.166 3.662 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.043 8.138 2.782 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.071 7.876 0.552 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -8.824 6.799 1.752 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -9.659 8.286 1.243 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.135 10.045 1.237 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -8.699 10.531 1.932 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.230 10.567 2.935 1.00 0.26 H new ATOM 1081 N PRO B 6 11.223 0.280 3.065 1.00 0.27 N ATOM 1082 CA PRO B 6 10.593 0.688 1.810 1.00 0.25 C ATOM 1083 C PRO B 6 11.391 1.786 1.110 1.00 0.23 C ATOM 1084 O PRO B 6 12.235 2.438 1.733 1.00 0.29 O ATOM 1085 CB PRO B 6 9.228 1.215 2.255 1.00 0.38 C ATOM 1086 CG PRO B 6 9.440 1.676 3.653 1.00 0.50 C ATOM 1087 CD PRO B 6 10.466 0.749 4.242 1.00 0.44 C ATOM 0 HA PRO B 6 10.530 -0.129 1.091 1.00 0.25 H new ATOM 0 HB2 PRO B 6 8.891 2.031 1.616 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.467 0.436 2.206 1.00 0.38 H new ATOM 0 HG2 PRO B 6 9.788 2.709 3.675 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.510 1.641 4.221 1.00 0.50 H new ATOM 0 HD2 PRO B 6 11.110 1.264 4.954 1.00 0.44 H new ATOM 0 HD3 PRO B 6 9.999 -0.079 4.775 1.00 0.44 H new ATOM 1095 N PRO B 7 11.150 2.000 -0.192 1.00 0.31 N ATOM 1096 CA PRO B 7 11.853 3.028 -0.960 1.00 0.38 C ATOM 1097 C PRO B 7 11.605 4.423 -0.395 1.00 0.30 C ATOM 1098 O PRO B 7 10.467 4.776 -0.083 1.00 0.32 O ATOM 1099 CB PRO B 7 11.266 2.903 -2.370 1.00 0.54 C ATOM 1100 CG PRO B 7 9.979 2.174 -2.195 1.00 0.61 C ATOM 1101 CD PRO B 7 10.182 1.262 -1.021 1.00 0.47 C ATOM 0 HA PRO B 7 12.934 2.891 -0.934 1.00 0.38 H new ATOM 0 HB2 PRO B 7 11.105 3.884 -2.818 1.00 0.54 H new ATOM 0 HB3 PRO B 7 11.941 2.358 -3.030 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.158 2.868 -2.014 1.00 0.61 H new ATOM 0 HG3 PRO B 7 9.726 1.607 -3.091 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.250 1.079 -0.486 1.00 0.47 H new ATOM 0 HD3 PRO B 7 10.570 0.291 -1.327 1.00 0.47 H new