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= -0.308 (180deg=-0.237) USER MOD Set 1.2: A 50 GLN : amide:sc= 0.833 K(o=0.53,f=-5.1!) USER MOD Set 2.1: A 16 GLN : amide:sc= -0.494 X(o=0.67,f=0.39) USER MOD Set 2.2: A 24 THR OG1 : rot 91:sc= 1.16 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 70:sc= -1.39! USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= -1.86! (180deg=-3.51!) USER MOD Single : A 19 SER OG : rot -117:sc= 1.31 USER MOD Single : A 25 MET CE :methyl 162:sc= -10! (180deg=-10.4!) USER MOD Single : A 26 LYS NZ :NH3+ 157:sc= 1.98 (180deg=0.873) USER MOD Single : A 27 LYS NZ :NH3+ 176:sc= 1.23 (180deg=1.19) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0.0104 K(o=0.01,f=-5.6!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -43:sc= 0.0313 USER MOD Single : A 38 ASN : amide:sc= 0.28 K(o=0.28,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 K(o=-2.7,f=-3.2) USER MOD Single : A 57 TYR OH : rot 25:sc= 0.282 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 165:sc= 0.871 (180deg=0.531) USER MOD ----------------------------------------------------------------- ATOM 90 N GLU A 7 -11.192 0.400 5.786 1.00 0.40 N ATOM 91 CA GLU A 7 -10.448 1.614 6.100 1.00 0.30 C ATOM 92 C GLU A 7 -9.664 2.057 4.871 1.00 0.21 C ATOM 93 O GLU A 7 -8.799 1.335 4.381 1.00 0.27 O ATOM 94 CB GLU A 7 -9.499 1.383 7.281 1.00 0.41 C ATOM 95 CG GLU A 7 -8.865 2.658 7.811 1.00 0.62 C ATOM 96 CD GLU A 7 -8.110 2.442 9.101 1.00 0.89 C ATOM 97 OE1 GLU A 7 -7.088 1.729 9.084 1.00 1.75 O ATOM 98 OE2 GLU A 7 -8.526 2.997 10.138 1.00 1.62 O ATOM 0 HA GLU A 7 -11.152 2.396 6.384 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -10.048 0.898 8.088 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.711 0.696 6.974 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -8.185 3.060 7.060 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -9.642 3.406 7.970 1.00 0.62 H new ATOM 105 N LEU A 8 -9.982 3.232 4.359 1.00 0.28 N ATOM 106 CA LEU A 8 -9.320 3.731 3.168 1.00 0.22 C ATOM 107 C LEU A 8 -8.074 4.545 3.471 1.00 0.18 C ATOM 108 O LEU A 8 -7.946 5.182 4.521 1.00 0.23 O ATOM 109 CB LEU A 8 -10.289 4.574 2.348 1.00 0.25 C ATOM 110 CG LEU A 8 -11.447 3.787 1.738 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.480 4.717 1.111 1.00 0.38 C ATOM 112 CD2 LEU A 8 -10.938 2.783 0.713 1.00 0.32 C ATOM 0 H LEU A 8 -10.690 3.855 4.747 1.00 0.28 H new ATOM 0 HA LEU A 8 -9.001 2.856 2.602 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.695 5.361 2.984 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.737 5.065 1.547 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.935 3.239 2.544 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.291 4.126 0.686 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.879 5.385 1.874 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.009 5.306 0.324 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.780 2.234 0.292 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.414 3.311 -0.084 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.255 2.084 1.196 1.00 0.32 H new ATOM 124 N VAL A 9 -7.163 4.497 2.519 1.00 0.13 N ATOM 125 CA VAL A 9 -5.911 5.231 2.571 1.00 0.12 C ATOM 126 C VAL A 9 -5.695 5.965 1.263 1.00 0.11 C ATOM 127 O VAL A 9 -6.286 5.621 0.240 1.00 0.11 O ATOM 128 CB VAL A 9 -4.688 4.329 2.816 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.455 4.126 4.293 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.834 2.998 2.104 1.00 0.13 C ATOM 0 H VAL A 9 -7.273 3.938 1.673 1.00 0.13 H new ATOM 0 HA VAL A 9 -5.996 5.920 3.411 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.816 4.834 2.401 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.585 3.485 4.439 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.279 5.090 4.770 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.332 3.655 4.738 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.954 2.384 2.297 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.723 2.484 2.471 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.930 3.168 1.032 1.00 0.13 H new ATOM 140 N LEU A 10 -4.842 6.961 1.299 1.00 0.11 N ATOM 141 CA LEU A 10 -4.545 7.750 0.119 1.00 0.11 C ATOM 142 C LEU A 10 -3.108 7.531 -0.308 1.00 0.11 C ATOM 143 O LEU A 10 -2.210 7.511 0.532 1.00 0.12 O ATOM 144 CB LEU A 10 -4.775 9.234 0.402 1.00 0.13 C ATOM 145 CG LEU A 10 -4.333 10.176 -0.714 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.459 10.375 -1.715 1.00 0.16 C ATOM 147 CD2 LEU A 10 -3.872 11.504 -0.137 1.00 0.18 C ATOM 0 H LEU A 10 -4.336 7.248 2.137 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.210 7.433 -0.685 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.836 9.393 0.593 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.244 9.502 1.315 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.490 9.727 -1.239 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.129 11.049 -2.505 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.734 9.414 -2.150 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.324 10.805 -1.209 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.560 12.164 -0.947 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.692 11.966 0.413 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.033 11.336 0.538 1.00 0.18 H new ATOM 159 N ALA A 11 -2.897 7.348 -1.603 1.00 0.11 N ATOM 160 CA ALA A 11 -1.557 7.155 -2.129 1.00 0.12 C ATOM 161 C ALA A 11 -0.866 8.501 -2.313 1.00 0.12 C ATOM 162 O ALA A 11 -1.243 9.294 -3.184 1.00 0.14 O ATOM 163 CB ALA A 11 -1.596 6.406 -3.453 1.00 0.13 C ATOM 0 H ALA A 11 -3.636 7.329 -2.306 1.00 0.11 H new ATOM 0 HA ALA A 11 -0.993 6.558 -1.412 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.580 6.274 -3.826 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.058 5.430 -3.305 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.177 6.977 -4.177 1.00 0.13 H new ATOM 169 N LEU A 12 0.125 8.763 -1.481 1.00 0.13 N ATOM 170 CA LEU A 12 0.865 10.009 -1.532 1.00 0.14 C ATOM 171 C LEU A 12 1.803 10.068 -2.728 1.00 0.15 C ATOM 172 O LEU A 12 1.998 11.130 -3.310 1.00 0.19 O ATOM 173 CB LEU A 12 1.674 10.203 -0.250 1.00 0.16 C ATOM 174 CG LEU A 12 0.858 10.674 0.952 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.062 9.579 1.439 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.772 11.144 2.076 1.00 0.21 C ATOM 0 H LEU A 12 0.438 8.120 -0.754 1.00 0.13 H new ATOM 0 HA LEU A 12 0.132 10.809 -1.633 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.159 9.261 0.004 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.465 10.928 -0.442 1.00 0.16 H new ATOM 0 HG LEU A 12 0.246 11.518 0.634 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.633 9.938 2.296 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.747 9.296 0.639 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.529 8.712 1.734 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.169 11.475 2.921 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.416 10.322 2.389 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.387 11.972 1.723 1.00 0.21 H new ATOM 188 N TYR A 13 2.388 8.938 -3.098 1.00 0.15 N ATOM 189 CA TYR A 13 3.329 8.908 -4.213 1.00 0.17 C ATOM 190 C TYR A 13 3.095 7.694 -5.098 1.00 0.16 C ATOM 191 O TYR A 13 2.354 6.781 -4.737 1.00 0.16 O ATOM 192 CB TYR A 13 4.775 8.893 -3.693 1.00 0.19 C ATOM 193 CG TYR A 13 4.977 9.702 -2.434 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.084 11.085 -2.482 1.00 0.20 C ATOM 195 CD2 TYR A 13 5.047 9.082 -1.194 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.255 11.827 -1.332 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.219 9.815 -0.041 1.00 0.19 C ATOM 198 CZ TYR A 13 5.321 11.189 -0.114 1.00 0.21 C ATOM 199 OH TYR A 13 5.493 11.926 1.035 1.00 0.24 O ATOM 0 H TYR A 13 2.231 8.036 -2.648 1.00 0.15 H new ATOM 0 HA TYR A 13 3.167 9.807 -4.807 1.00 0.17 H new ATOM 0 HB2 TYR A 13 5.072 7.862 -3.503 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.435 9.277 -4.471 1.00 0.19 H new ATOM 0 HD1 TYR A 13 5.032 11.589 -3.436 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.965 8.007 -1.133 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.337 12.903 -1.387 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.274 9.317 0.916 1.00 0.19 H new ATOM 0 HH TYR A 13 5.518 11.325 1.809 1.00 0.24 H new ATOM 209 N ASP A 14 3.728 7.705 -6.260 1.00 0.17 N ATOM 210 CA ASP A 14 3.635 6.616 -7.208 1.00 0.17 C ATOM 211 C ASP A 14 4.529 5.482 -6.758 1.00 0.16 C ATOM 212 O ASP A 14 5.662 5.698 -6.330 1.00 0.21 O ATOM 213 CB ASP A 14 4.059 7.091 -8.596 1.00 0.23 C ATOM 214 CG ASP A 14 3.856 6.044 -9.670 1.00 1.05 C ATOM 215 OD1 ASP A 14 2.732 5.952 -10.203 1.00 2.02 O ATOM 216 OD2 ASP A 14 4.819 5.325 -10.006 1.00 1.06 O ATOM 0 H ASP A 14 4.322 8.474 -6.570 1.00 0.17 H new ATOM 0 HA ASP A 14 2.603 6.269 -7.256 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.492 7.985 -8.856 1.00 0.23 H new ATOM 0 HB3 ASP A 14 5.110 7.377 -8.570 1.00 0.23 H new ATOM 221 N TYR A 15 4.010 4.282 -6.842 1.00 0.13 N ATOM 222 CA TYR A 15 4.758 3.105 -6.437 1.00 0.12 C ATOM 223 C TYR A 15 4.526 1.955 -7.412 1.00 0.14 C ATOM 224 O TYR A 15 3.424 1.788 -7.935 1.00 0.18 O ATOM 225 CB TYR A 15 4.365 2.672 -5.022 1.00 0.13 C ATOM 226 CG TYR A 15 5.098 1.435 -4.555 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.469 1.465 -4.336 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.424 0.238 -4.346 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.147 0.340 -3.920 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.098 -0.894 -3.930 1.00 0.26 C ATOM 231 CZ TYR A 15 6.461 -0.837 -3.720 1.00 0.29 C ATOM 232 OH TYR A 15 7.141 -1.956 -3.300 1.00 0.37 O ATOM 0 H TYR A 15 3.070 4.089 -7.188 1.00 0.13 H new ATOM 0 HA TYR A 15 5.817 3.364 -6.444 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.566 3.489 -4.329 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.292 2.485 -4.991 1.00 0.13 H new ATOM 0 HD1 TYR A 15 7.012 2.385 -4.494 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.358 0.192 -4.511 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.213 0.381 -3.751 1.00 0.27 H new ATOM 0 HE2 TYR A 15 4.562 -1.818 -3.770 1.00 0.26 H new ATOM 0 HH TYR A 15 7.436 -1.831 -2.374 1.00 0.37 H new ATOM 242 N GLN A 16 5.570 1.168 -7.635 1.00 0.14 N ATOM 243 CA GLN A 16 5.519 0.024 -8.524 1.00 0.18 C ATOM 244 C GLN A 16 5.812 -1.236 -7.710 1.00 0.16 C ATOM 245 O GLN A 16 6.766 -1.263 -6.932 1.00 0.18 O ATOM 246 CB GLN A 16 6.580 0.191 -9.627 1.00 0.25 C ATOM 247 CG GLN A 16 6.049 0.440 -11.038 1.00 0.65 C ATOM 248 CD GLN A 16 5.032 -0.589 -11.487 1.00 0.91 C ATOM 249 OE1 GLN A 16 4.064 -0.265 -12.178 1.00 1.25 O ATOM 250 NE2 GLN A 16 5.263 -1.843 -11.133 1.00 1.92 N ATOM 0 H GLN A 16 6.481 1.310 -7.199 1.00 0.14 H new ATOM 0 HA GLN A 16 4.535 -0.055 -8.985 1.00 0.18 H new ATOM 0 HB2 GLN A 16 7.231 1.021 -9.354 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.199 -0.706 -9.647 1.00 0.25 H new ATOM 0 HG2 GLN A 16 5.595 1.430 -11.078 1.00 0.65 H new ATOM 0 HG3 GLN A 16 6.885 0.444 -11.738 1.00 0.65 H new ATOM 0 HE21 GLN A 16 6.076 -2.070 -10.560 1.00 1.92 H new ATOM 0 HE22 GLN A 16 4.628 -2.583 -11.433 1.00 1.92 H new ATOM 259 N GLU A 17 4.987 -2.264 -7.873 1.00 0.16 N ATOM 260 CA GLU A 17 5.173 -3.514 -7.138 1.00 0.17 C ATOM 261 C GLU A 17 6.501 -4.168 -7.517 1.00 0.19 C ATOM 262 O GLU A 17 6.866 -4.206 -8.694 1.00 0.24 O ATOM 263 CB GLU A 17 4.007 -4.469 -7.405 1.00 0.19 C ATOM 264 CG GLU A 17 3.809 -4.810 -8.872 1.00 0.25 C ATOM 265 CD GLU A 17 2.438 -5.385 -9.149 1.00 0.31 C ATOM 266 OE1 GLU A 17 1.504 -4.596 -9.404 1.00 0.41 O ATOM 267 OE2 GLU A 17 2.286 -6.626 -9.123 1.00 0.56 O ATOM 0 H GLU A 17 4.186 -2.259 -8.504 1.00 0.16 H new ATOM 0 HA GLU A 17 5.196 -3.287 -6.072 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.172 -5.391 -6.848 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.090 -4.023 -7.020 1.00 0.19 H new ATOM 0 HG2 GLU A 17 3.952 -3.912 -9.474 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.570 -5.526 -9.182 1.00 0.25 H new ATOM 274 N LYS A 18 7.227 -4.676 -6.527 1.00 0.23 N ATOM 275 CA LYS A 18 8.520 -5.299 -6.795 1.00 0.27 C ATOM 276 C LYS A 18 8.485 -6.811 -6.575 1.00 0.36 C ATOM 277 O LYS A 18 9.372 -7.522 -7.044 1.00 0.47 O ATOM 278 CB LYS A 18 9.612 -4.692 -5.910 1.00 0.33 C ATOM 279 CG LYS A 18 9.655 -3.160 -5.906 1.00 0.32 C ATOM 280 CD LYS A 18 10.664 -2.626 -4.890 1.00 0.43 C ATOM 281 CE LYS A 18 10.154 -2.729 -3.450 1.00 0.53 C ATOM 282 NZ LYS A 18 10.000 -4.141 -3.004 1.00 0.63 N ATOM 0 H LYS A 18 6.949 -4.670 -5.546 1.00 0.23 H new ATOM 0 HA LYS A 18 8.746 -5.107 -7.844 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.467 -5.041 -4.887 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.580 -5.068 -6.241 1.00 0.33 H new ATOM 0 HG2 LYS A 18 9.916 -2.801 -6.901 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.664 -2.769 -5.675 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.597 -3.182 -4.982 1.00 0.43 H new ATOM 0 HD3 LYS A 18 10.889 -1.584 -5.119 1.00 0.43 H new ATOM 0 HE2 LYS A 18 10.846 -2.214 -2.784 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.194 -2.218 -3.370 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 10.156 -4.200 -1.978 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.040 -4.473 -3.228 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.696 -4.738 -3.495 1.00 0.63 H new ATOM 296 N SER A 19 7.483 -7.307 -5.859 1.00 0.38 N ATOM 297 CA SER A 19 7.387 -8.734 -5.600 1.00 0.47 C ATOM 298 C SER A 19 5.940 -9.207 -5.760 1.00 0.34 C ATOM 299 O SER A 19 5.034 -8.384 -5.918 1.00 0.25 O ATOM 300 CB SER A 19 7.911 -9.039 -4.190 1.00 0.62 C ATOM 301 OG SER A 19 6.978 -8.640 -3.200 1.00 0.71 O ATOM 0 H SER A 19 6.734 -6.747 -5.452 1.00 0.38 H new ATOM 0 HA SER A 19 7.999 -9.273 -6.323 1.00 0.47 H new ATOM 0 HB2 SER A 19 8.111 -10.106 -4.096 1.00 0.62 H new ATOM 0 HB3 SER A 19 8.858 -8.522 -4.031 1.00 0.62 H new ATOM 0 HG SER A 19 7.376 -7.943 -2.638 1.00 0.71 H new ATOM 307 N PRO A 20 5.702 -10.534 -5.740 1.00 0.41 N ATOM 308 CA PRO A 20 4.356 -11.120 -5.873 1.00 0.39 C ATOM 309 C PRO A 20 3.429 -10.757 -4.712 1.00 0.30 C ATOM 310 O PRO A 20 2.232 -11.036 -4.754 1.00 0.37 O ATOM 311 CB PRO A 20 4.629 -12.629 -5.870 1.00 0.49 C ATOM 312 CG PRO A 20 6.051 -12.752 -6.275 1.00 0.62 C ATOM 313 CD PRO A 20 6.723 -11.590 -5.623 1.00 0.58 C ATOM 0 HA PRO A 20 3.848 -10.754 -6.765 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.459 -13.061 -4.884 1.00 0.49 H new ATOM 0 HB3 PRO A 20 3.972 -13.152 -6.565 1.00 0.49 H new ATOM 0 HG2 PRO A 20 6.479 -13.697 -5.941 1.00 0.62 H new ATOM 0 HG3 PRO A 20 6.160 -12.718 -7.359 1.00 0.62 H new ATOM 0 HD2 PRO A 20 6.977 -11.797 -4.583 1.00 0.58 H new ATOM 0 HD3 PRO A 20 7.649 -11.319 -6.129 1.00 0.58 H new ATOM 321 N ALA A 21 3.988 -10.147 -3.677 1.00 0.24 N ATOM 322 CA ALA A 21 3.209 -9.747 -2.518 1.00 0.24 C ATOM 323 C ALA A 21 3.148 -8.235 -2.440 1.00 0.19 C ATOM 324 O ALA A 21 2.975 -7.653 -1.373 1.00 0.30 O ATOM 325 CB ALA A 21 3.791 -10.327 -1.240 1.00 0.39 C ATOM 0 H ALA A 21 4.980 -9.919 -3.618 1.00 0.24 H new ATOM 0 HA ALA A 21 2.198 -10.139 -2.627 1.00 0.24 H new ATOM 0 HB1 ALA A 21 3.187 -10.011 -0.389 1.00 0.39 H new ATOM 0 HB2 ALA A 21 3.790 -11.415 -1.301 1.00 0.39 H new ATOM 0 HB3 ALA A 21 4.813 -9.971 -1.112 1.00 0.39 H new ATOM 331 N GLU A 22 3.289 -7.609 -3.591 1.00 0.22 N ATOM 332 CA GLU A 22 3.257 -6.163 -3.687 1.00 0.16 C ATOM 333 C GLU A 22 2.272 -5.738 -4.762 1.00 0.13 C ATOM 334 O GLU A 22 2.066 -6.461 -5.740 1.00 0.17 O ATOM 335 CB GLU A 22 4.651 -5.617 -4.011 1.00 0.22 C ATOM 336 CG GLU A 22 5.428 -5.145 -2.793 1.00 0.20 C ATOM 337 CD GLU A 22 6.901 -5.436 -2.903 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.575 -4.820 -3.754 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.390 -6.277 -2.131 1.00 0.66 O ATOM 0 H GLU A 22 3.428 -8.085 -4.482 1.00 0.22 H new ATOM 0 HA GLU A 22 2.938 -5.757 -2.727 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.225 -6.393 -4.517 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.551 -4.787 -4.710 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.281 -4.073 -2.665 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.030 -5.630 -1.902 1.00 0.20 H new ATOM 346 N VAL A 23 1.656 -4.582 -4.579 1.00 0.10 N ATOM 347 CA VAL A 23 0.705 -4.074 -5.556 1.00 0.10 C ATOM 348 C VAL A 23 1.074 -2.660 -5.974 1.00 0.11 C ATOM 349 O VAL A 23 1.571 -1.867 -5.173 1.00 0.18 O ATOM 350 CB VAL A 23 -0.756 -4.116 -5.046 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.347 -5.503 -5.226 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.860 -3.671 -3.594 1.00 0.11 C ATOM 0 H VAL A 23 1.796 -3.980 -3.768 1.00 0.10 H new ATOM 0 HA VAL A 23 0.762 -4.734 -6.421 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.332 -3.412 -5.646 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.374 -5.511 -4.861 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.335 -5.769 -6.283 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.757 -6.226 -4.663 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.901 -3.715 -3.274 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -0.260 -4.331 -2.967 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.494 -2.649 -3.500 1.00 0.11 H new ATOM 362 N THR A 24 0.846 -2.359 -7.239 1.00 0.13 N ATOM 363 CA THR A 24 1.168 -1.057 -7.786 1.00 0.13 C ATOM 364 C THR A 24 0.066 -0.039 -7.497 1.00 0.14 C ATOM 365 O THR A 24 -1.123 -0.353 -7.554 1.00 0.19 O ATOM 366 CB THR A 24 1.410 -1.161 -9.305 1.00 0.16 C ATOM 367 OG1 THR A 24 2.506 -2.047 -9.558 1.00 0.21 O ATOM 368 CG2 THR A 24 1.696 0.197 -9.920 1.00 0.17 C ATOM 0 H THR A 24 0.435 -3.007 -7.911 1.00 0.13 H new ATOM 0 HA THR A 24 2.080 -0.709 -7.301 1.00 0.13 H new ATOM 0 HB THR A 24 0.502 -1.552 -9.765 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.169 -2.960 -9.670 1.00 0.21 H new ATOM 0 HG21 THR A 24 1.861 0.084 -10.991 1.00 0.17 H new ATOM 0 HG22 THR A 24 0.846 0.859 -9.752 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.586 0.625 -9.459 1.00 0.17 H new ATOM 376 N MET A 25 0.482 1.178 -7.181 1.00 0.14 N ATOM 377 CA MET A 25 -0.441 2.261 -6.879 1.00 0.15 C ATOM 378 C MET A 25 0.028 3.542 -7.563 1.00 0.15 C ATOM 379 O MET A 25 1.150 3.601 -8.074 1.00 0.18 O ATOM 380 CB MET A 25 -0.543 2.474 -5.361 1.00 0.18 C ATOM 381 CG MET A 25 0.757 2.953 -4.725 1.00 0.20 C ATOM 382 SD MET A 25 0.532 3.651 -3.077 1.00 0.30 S ATOM 383 CE MET A 25 -0.539 2.435 -2.324 1.00 0.56 C ATOM 0 H MET A 25 1.466 1.442 -7.127 1.00 0.14 H new ATOM 0 HA MET A 25 -1.430 1.997 -7.254 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.328 3.202 -5.156 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.845 1.538 -4.890 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.454 2.117 -4.666 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.214 3.703 -5.370 1.00 0.20 H new ATOM 0 HE1 MET A 25 -0.510 2.546 -1.240 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.560 2.581 -2.676 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.201 1.435 -2.595 1.00 0.56 H new ATOM 393 N LYS A 26 -0.826 4.557 -7.585 1.00 0.17 N ATOM 394 CA LYS A 26 -0.484 5.832 -8.213 1.00 0.19 C ATOM 395 C LYS A 26 -0.876 6.984 -7.304 1.00 0.18 C ATOM 396 O LYS A 26 -1.808 6.864 -6.511 1.00 0.19 O ATOM 397 CB LYS A 26 -1.173 5.999 -9.581 1.00 0.23 C ATOM 398 CG LYS A 26 -0.371 5.453 -10.749 1.00 0.43 C ATOM 399 CD LYS A 26 -0.507 3.947 -10.876 1.00 0.70 C ATOM 400 CE LYS A 26 0.698 3.346 -11.578 1.00 1.43 C ATOM 401 NZ LYS A 26 1.944 3.542 -10.792 1.00 2.63 N ATOM 0 H LYS A 26 -1.760 4.525 -7.176 1.00 0.17 H new ATOM 0 HA LYS A 26 0.594 5.838 -8.374 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.140 5.498 -9.552 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -1.368 7.058 -9.751 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -0.706 5.927 -11.672 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.680 5.713 -10.621 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -0.613 3.504 -9.886 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -1.413 3.706 -11.432 1.00 0.70 H new ATOM 0 HE2 LYS A 26 0.532 2.281 -11.738 1.00 1.43 H new ATOM 0 HE3 LYS A 26 0.812 3.802 -12.561 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 2.644 2.824 -11.067 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 2.328 4.490 -10.981 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 1.733 3.450 -9.778 1.00 2.63 H new ATOM 415 N LYS A 27 -0.152 8.089 -7.415 1.00 0.20 N ATOM 416 CA LYS A 27 -0.435 9.271 -6.614 1.00 0.21 C ATOM 417 C LYS A 27 -1.860 9.750 -6.880 1.00 0.20 C ATOM 418 O LYS A 27 -2.270 9.911 -8.034 1.00 0.23 O ATOM 419 CB LYS A 27 0.572 10.395 -6.926 1.00 0.28 C ATOM 420 CG LYS A 27 -0.004 11.799 -6.789 1.00 0.30 C ATOM 421 CD LYS A 27 0.604 12.549 -5.619 1.00 0.43 C ATOM 422 CE LYS A 27 2.049 12.925 -5.895 1.00 0.98 C ATOM 423 NZ LYS A 27 2.762 13.343 -4.661 1.00 1.29 N ATOM 0 H LYS A 27 0.637 8.191 -8.053 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.338 9.008 -5.561 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.428 10.298 -6.258 1.00 0.28 H new ATOM 0 HB3 LYS A 27 0.944 10.264 -7.942 1.00 0.28 H new ATOM 0 HG2 LYS A 27 0.174 12.356 -7.709 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -1.084 11.737 -6.658 1.00 0.30 H new ATOM 0 HD2 LYS A 27 0.023 13.450 -5.421 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.552 11.932 -4.722 1.00 0.43 H new ATOM 0 HE2 LYS A 27 2.565 12.075 -6.342 1.00 0.98 H new ATOM 0 HE3 LYS A 27 2.080 13.735 -6.623 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 3.762 13.526 -4.883 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 2.327 14.210 -4.285 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 2.698 12.587 -3.950 1.00 1.29 H new ATOM 437 N GLY A 28 -2.617 9.952 -5.814 1.00 0.21 N ATOM 438 CA GLY A 28 -3.988 10.415 -5.969 1.00 0.23 C ATOM 439 C GLY A 28 -4.980 9.275 -5.929 1.00 0.23 C ATOM 440 O GLY A 28 -6.190 9.498 -5.940 1.00 0.29 O ATOM 0 H GLY A 28 -2.315 9.807 -4.851 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.222 11.127 -5.177 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.086 10.947 -6.915 1.00 0.23 H new ATOM 444 N ASP A 29 -4.469 8.054 -5.868 1.00 0.21 N ATOM 445 CA ASP A 29 -5.312 6.870 -5.838 1.00 0.22 C ATOM 446 C ASP A 29 -5.718 6.545 -4.417 1.00 0.19 C ATOM 447 O ASP A 29 -4.961 6.782 -3.472 1.00 0.20 O ATOM 448 CB ASP A 29 -4.591 5.663 -6.442 1.00 0.24 C ATOM 449 CG ASP A 29 -5.106 5.303 -7.818 1.00 0.46 C ATOM 450 OD1 ASP A 29 -6.267 4.855 -7.924 1.00 0.77 O ATOM 451 OD2 ASP A 29 -4.358 5.468 -8.804 1.00 0.80 O ATOM 0 H ASP A 29 -3.468 7.858 -5.838 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.200 7.085 -6.432 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -3.524 5.876 -6.502 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.708 4.806 -5.779 1.00 0.24 H new ATOM 456 N ILE A 30 -6.914 6.012 -4.269 1.00 0.19 N ATOM 457 CA ILE A 30 -7.424 5.643 -2.963 1.00 0.18 C ATOM 458 C ILE A 30 -7.306 4.136 -2.793 1.00 0.17 C ATOM 459 O ILE A 30 -7.885 3.360 -3.556 1.00 0.23 O ATOM 460 CB ILE A 30 -8.895 6.106 -2.758 1.00 0.20 C ATOM 461 CG1 ILE A 30 -8.978 7.610 -2.435 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.559 5.313 -1.644 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.364 8.521 -3.482 1.00 0.22 C ATOM 0 H ILE A 30 -7.554 5.824 -5.041 1.00 0.19 H new ATOM 0 HA ILE A 30 -6.828 6.149 -2.204 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.421 5.924 -3.695 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.026 7.882 -2.306 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.482 7.790 -1.481 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.587 5.653 -1.518 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.556 4.254 -1.900 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.011 5.463 -0.714 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.470 9.559 -3.168 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.307 8.283 -3.597 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -8.874 8.376 -4.434 1.00 0.22 H new ATOM 475 N LEU A 31 -6.537 3.735 -1.801 1.00 0.15 N ATOM 476 CA LEU A 31 -6.297 2.330 -1.527 1.00 0.15 C ATOM 477 C LEU A 31 -7.130 1.869 -0.340 1.00 0.14 C ATOM 478 O LEU A 31 -7.560 2.679 0.476 1.00 0.17 O ATOM 479 CB LEU A 31 -4.806 2.102 -1.232 1.00 0.16 C ATOM 480 CG LEU A 31 -3.899 1.835 -2.444 1.00 0.17 C ATOM 481 CD1 LEU A 31 -4.076 0.420 -2.966 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.145 2.850 -3.554 1.00 0.18 C ATOM 0 H LEU A 31 -6.061 4.372 -1.162 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.585 1.751 -2.404 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.425 2.978 -0.707 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.719 1.258 -0.548 1.00 0.16 H new ATOM 0 HG LEU A 31 -2.868 1.944 -2.107 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.421 0.264 -3.823 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -3.822 -0.292 -2.181 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.112 0.271 -3.270 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.488 2.634 -4.397 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.184 2.790 -3.879 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -3.939 3.854 -3.182 1.00 0.18 H new ATOM 494 N THR A 32 -7.366 0.574 -0.263 1.00 0.16 N ATOM 495 CA THR A 32 -8.120 0.000 0.834 1.00 0.16 C ATOM 496 C THR A 32 -7.169 -0.730 1.776 1.00 0.14 C ATOM 497 O THR A 32 -6.389 -1.569 1.333 1.00 0.15 O ATOM 498 CB THR A 32 -9.183 -0.983 0.316 1.00 0.19 C ATOM 499 OG1 THR A 32 -9.888 -0.405 -0.792 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.156 -1.342 1.421 1.00 0.20 C ATOM 0 H THR A 32 -7.044 -0.105 -0.953 1.00 0.16 H new ATOM 0 HA THR A 32 -8.625 0.806 1.365 1.00 0.16 H new ATOM 0 HB THR A 32 -8.683 -1.893 -0.016 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.562 -1.038 -1.117 1.00 0.27 H new ATOM 0 HG21 THR A 32 -10.902 -2.038 1.037 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.615 -1.807 2.245 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.652 -0.439 1.777 1.00 0.20 H new ATOM 508 N LEU A 33 -7.219 -0.410 3.060 1.00 0.13 N ATOM 509 CA LEU A 33 -6.329 -1.047 4.022 1.00 0.12 C ATOM 510 C LEU A 33 -6.835 -2.421 4.415 1.00 0.13 C ATOM 511 O LEU A 33 -8.025 -2.625 4.660 1.00 0.20 O ATOM 512 CB LEU A 33 -6.154 -0.190 5.274 1.00 0.13 C ATOM 513 CG LEU A 33 -4.814 0.537 5.384 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.736 1.294 6.692 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.645 -0.428 5.273 1.00 0.13 C ATOM 0 H LEU A 33 -7.858 0.278 3.458 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.361 -1.154 3.533 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -6.954 0.550 5.303 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.277 -0.826 6.150 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.749 1.241 4.554 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -3.777 1.808 6.759 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.543 2.025 6.738 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -4.832 0.595 7.523 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.709 0.124 5.356 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.704 -1.165 6.074 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.683 -0.936 4.309 1.00 0.13 H new ATOM 527 N LEU A 34 -5.912 -3.361 4.453 1.00 0.13 N ATOM 528 CA LEU A 34 -6.214 -4.728 4.821 1.00 0.14 C ATOM 529 C LEU A 34 -5.477 -5.095 6.104 1.00 0.16 C ATOM 530 O LEU A 34 -6.030 -5.749 6.987 1.00 0.19 O ATOM 531 CB LEU A 34 -5.808 -5.671 3.691 1.00 0.15 C ATOM 532 CG LEU A 34 -6.224 -5.225 2.287 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.744 -6.227 1.252 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.734 -5.042 2.195 1.00 0.20 C ATOM 0 H LEU A 34 -4.930 -3.197 4.229 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.286 -4.824 4.992 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.725 -5.790 3.711 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.240 -6.653 3.886 1.00 0.15 H new ATOM 0 HG LEU A 34 -5.757 -4.261 2.084 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -6.047 -5.897 0.258 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.657 -6.301 1.294 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.183 -7.203 1.460 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -8.001 -4.725 1.187 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.229 -5.986 2.422 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.053 -4.284 2.910 1.00 0.20 H new ATOM 546 N ASN A 35 -4.222 -4.667 6.194 1.00 0.15 N ATOM 547 CA ASN A 35 -3.392 -4.928 7.365 1.00 0.17 C ATOM 548 C ASN A 35 -2.343 -3.833 7.498 1.00 0.16 C ATOM 549 O ASN A 35 -1.737 -3.427 6.505 1.00 0.24 O ATOM 550 CB ASN A 35 -2.709 -6.294 7.260 1.00 0.20 C ATOM 551 CG ASN A 35 -1.920 -6.647 8.508 1.00 0.26 C ATOM 552 OD1 ASN A 35 -0.777 -6.217 8.683 1.00 0.48 O ATOM 553 ND2 ASN A 35 -2.522 -7.437 9.383 1.00 0.56 N ATOM 0 H ASN A 35 -3.754 -4.133 5.462 1.00 0.15 H new ATOM 0 HA ASN A 35 -4.030 -4.935 8.249 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.463 -7.061 7.082 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -2.041 -6.297 6.399 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -2.040 -7.711 10.239 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -3.468 -7.772 9.201 1.00 0.56 H new ATOM 560 N SER A 36 -2.130 -3.360 8.714 1.00 0.17 N ATOM 561 CA SER A 36 -1.169 -2.302 8.965 1.00 0.17 C ATOM 562 C SER A 36 -0.373 -2.575 10.243 1.00 0.21 C ATOM 563 O SER A 36 -0.048 -1.655 10.995 1.00 0.26 O ATOM 564 CB SER A 36 -1.914 -0.972 9.070 1.00 0.21 C ATOM 565 OG SER A 36 -3.155 -1.150 9.733 1.00 0.29 O ATOM 0 H SER A 36 -2.614 -3.695 9.547 1.00 0.17 H new ATOM 0 HA SER A 36 -0.458 -2.260 8.140 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.305 -0.249 9.613 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.082 -0.563 8.074 1.00 0.21 H new ATOM 0 HG SER A 36 -3.620 -0.289 9.794 1.00 0.29 H new ATOM 571 N THR A 37 -0.046 -3.844 10.481 1.00 0.23 N ATOM 572 CA THR A 37 0.708 -4.225 11.670 1.00 0.30 C ATOM 573 C THR A 37 2.195 -3.898 11.506 1.00 0.28 C ATOM 574 O THR A 37 2.978 -3.980 12.456 1.00 0.32 O ATOM 575 CB THR A 37 0.524 -5.721 12.012 1.00 0.36 C ATOM 576 OG1 THR A 37 0.844 -5.952 13.392 1.00 0.44 O ATOM 577 CG2 THR A 37 1.388 -6.612 11.127 1.00 0.37 C ATOM 0 H THR A 37 -0.291 -4.622 9.868 1.00 0.23 H new ATOM 0 HA THR A 37 0.311 -3.641 12.500 1.00 0.30 H new ATOM 0 HB THR A 37 -0.520 -5.976 11.829 1.00 0.36 H new ATOM 0 HG1 THR A 37 1.663 -5.466 13.624 1.00 0.44 H new ATOM 0 HG21 THR A 37 1.231 -7.656 11.398 1.00 0.37 H new ATOM 0 HG22 THR A 37 1.114 -6.463 10.083 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.438 -6.355 11.267 1.00 0.37 H new ATOM 585 N ASN A 38 2.567 -3.509 10.300 1.00 0.22 N ATOM 586 CA ASN A 38 3.939 -3.153 9.981 1.00 0.21 C ATOM 587 C ASN A 38 4.026 -1.632 9.892 1.00 0.20 C ATOM 588 O ASN A 38 3.062 -0.979 9.504 1.00 0.23 O ATOM 589 CB ASN A 38 4.334 -3.828 8.663 1.00 0.21 C ATOM 590 CG ASN A 38 5.820 -3.740 8.321 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.502 -2.772 8.660 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.331 -4.748 7.625 1.00 0.27 N ATOM 0 H ASN A 38 1.925 -3.431 9.511 1.00 0.22 H new ATOM 0 HA ASN A 38 4.632 -3.495 10.750 1.00 0.21 H new ATOM 0 HB2 ASN A 38 4.047 -4.879 8.708 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.761 -3.376 7.853 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.315 -4.735 7.356 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.740 -5.536 7.359 1.00 0.27 H new ATOM 599 N LYS A 39 5.155 -1.066 10.274 1.00 0.20 N ATOM 600 CA LYS A 39 5.312 0.387 10.251 1.00 0.23 C ATOM 601 C LYS A 39 5.951 0.893 8.960 1.00 0.18 C ATOM 602 O LYS A 39 6.027 2.100 8.740 1.00 0.25 O ATOM 603 CB LYS A 39 6.114 0.887 11.465 1.00 0.38 C ATOM 604 CG LYS A 39 7.523 0.313 11.605 1.00 1.06 C ATOM 605 CD LYS A 39 8.537 1.407 11.886 1.00 1.56 C ATOM 606 CE LYS A 39 9.954 0.862 11.883 1.00 2.65 C ATOM 607 NZ LYS A 39 10.962 1.951 11.831 1.00 3.36 N ATOM 0 H LYS A 39 5.973 -1.579 10.602 1.00 0.20 H new ATOM 0 HA LYS A 39 4.303 0.796 10.300 1.00 0.23 H new ATOM 0 HB2 LYS A 39 6.187 1.973 11.408 1.00 0.38 H new ATOM 0 HB3 LYS A 39 5.554 0.653 12.370 1.00 0.38 H new ATOM 0 HG2 LYS A 39 7.541 -0.419 12.412 1.00 1.06 H new ATOM 0 HG3 LYS A 39 7.796 -0.213 10.691 1.00 1.06 H new ATOM 0 HD2 LYS A 39 8.446 2.192 11.135 1.00 1.56 H new ATOM 0 HD3 LYS A 39 8.323 1.864 12.852 1.00 1.56 H new ATOM 0 HE2 LYS A 39 10.114 0.260 12.778 1.00 2.65 H new ATOM 0 HE3 LYS A 39 10.088 0.201 11.026 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 11.917 1.540 11.830 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 10.825 2.510 10.965 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 10.851 2.567 12.661 1.00 3.36 H new ATOM 621 N ASP A 40 6.385 -0.012 8.097 1.00 0.17 N ATOM 622 CA ASP A 40 7.023 0.399 6.849 1.00 0.16 C ATOM 623 C ASP A 40 6.263 -0.091 5.623 1.00 0.13 C ATOM 624 O ASP A 40 6.352 0.507 4.551 1.00 0.14 O ATOM 625 CB ASP A 40 8.463 -0.105 6.791 1.00 0.22 C ATOM 626 CG ASP A 40 9.401 0.711 7.657 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.628 1.898 7.340 1.00 0.56 O ATOM 628 OD2 ASP A 40 9.915 0.169 8.658 1.00 0.64 O ATOM 0 H ASP A 40 6.311 -1.021 8.231 1.00 0.17 H new ATOM 0 HA ASP A 40 7.014 1.489 6.835 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.493 -1.147 7.111 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.812 -0.079 5.759 1.00 0.22 H new ATOM 633 N TRP A 41 5.509 -1.163 5.785 1.00 0.11 N ATOM 634 CA TRP A 41 4.745 -1.743 4.689 1.00 0.11 C ATOM 635 C TRP A 41 3.317 -2.030 5.129 1.00 0.10 C ATOM 636 O TRP A 41 3.097 -2.595 6.197 1.00 0.13 O ATOM 637 CB TRP A 41 5.399 -3.042 4.218 1.00 0.11 C ATOM 638 CG TRP A 41 6.753 -2.852 3.611 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.951 -2.867 4.264 1.00 0.18 C ATOM 640 CD2 TRP A 41 7.051 -2.623 2.228 1.00 0.14 C ATOM 641 NE1 TRP A 41 8.975 -2.671 3.370 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.448 -2.515 2.117 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.275 -2.499 1.071 1.00 0.14 C ATOM 644 CZ2 TRP A 41 9.081 -2.290 0.901 1.00 0.22 C ATOM 645 CZ3 TRP A 41 6.906 -2.278 -0.135 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.299 -2.174 -0.212 1.00 0.20 C ATOM 0 H TRP A 41 5.407 -1.655 6.673 1.00 0.11 H new ATOM 0 HA TRP A 41 4.729 -1.026 3.868 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.483 -3.723 5.065 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.748 -3.521 3.487 1.00 0.11 H new ATOM 0 HD1 TRP A 41 8.076 -3.012 5.327 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.968 -2.646 3.603 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.199 -2.575 1.121 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.156 -2.210 0.838 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.316 -2.184 -1.034 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.765 -1.999 -1.170 1.00 0.20 H new ATOM 657 N TRP A 42 2.352 -1.639 4.312 1.00 0.09 N ATOM 658 CA TRP A 42 0.951 -1.866 4.629 1.00 0.10 C ATOM 659 C TRP A 42 0.290 -2.714 3.550 1.00 0.11 C ATOM 660 O TRP A 42 0.544 -2.526 2.358 1.00 0.12 O ATOM 661 CB TRP A 42 0.201 -0.535 4.782 1.00 0.10 C ATOM 662 CG TRP A 42 0.428 0.135 6.108 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.216 -0.313 7.120 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.136 1.372 6.562 1.00 0.12 C ATOM 665 NE1 TRP A 42 1.182 0.561 8.171 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.361 1.607 7.853 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.005 2.304 6.002 1.00 0.14 C ATOM 668 CZ2 TRP A 42 0.016 2.735 8.588 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.352 3.427 6.734 1.00 0.17 C ATOM 670 CH2 TRP A 42 -0.838 3.631 8.014 1.00 0.19 C ATOM 0 H TRP A 42 2.513 -1.163 3.424 1.00 0.09 H new ATOM 0 HA TRP A 42 0.904 -2.401 5.578 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.511 0.141 3.985 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.867 -0.712 4.652 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.788 -1.229 7.098 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.687 0.450 9.050 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.403 2.153 5.010 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.411 2.897 9.580 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.029 4.153 6.309 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.122 4.517 8.563 1.00 0.19 H new ATOM 681 N LYS A 43 -0.532 -3.662 3.975 1.00 0.12 N ATOM 682 CA LYS A 43 -1.250 -4.529 3.052 1.00 0.15 C ATOM 683 C LYS A 43 -2.503 -3.806 2.588 1.00 0.12 C ATOM 684 O LYS A 43 -3.370 -3.488 3.403 1.00 0.13 O ATOM 685 CB LYS A 43 -1.633 -5.846 3.737 1.00 0.22 C ATOM 686 CG LYS A 43 -2.205 -6.909 2.789 1.00 0.27 C ATOM 687 CD LYS A 43 -2.858 -8.033 3.587 1.00 0.43 C ATOM 688 CE LYS A 43 -3.111 -9.296 2.770 1.00 1.04 C ATOM 689 NZ LYS A 43 -3.888 -9.040 1.530 1.00 1.83 N ATOM 0 H LYS A 43 -0.719 -3.851 4.960 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.611 -4.762 2.200 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.752 -6.254 4.232 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.367 -5.637 4.515 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -2.937 -6.455 2.122 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.410 -7.313 2.162 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -2.221 -8.281 4.436 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -3.805 -7.677 3.992 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -2.155 -9.749 2.506 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.647 -10.019 3.385 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -3.985 -9.925 0.992 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -4.832 -8.682 1.780 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -3.392 -8.334 0.949 1.00 1.83 H new ATOM 703 N VAL A 44 -2.594 -3.533 1.299 1.00 0.12 N ATOM 704 CA VAL A 44 -3.741 -2.822 0.763 1.00 0.12 C ATOM 705 C VAL A 44 -4.351 -3.547 -0.430 1.00 0.12 C ATOM 706 O VAL A 44 -3.790 -4.517 -0.946 1.00 0.17 O ATOM 707 CB VAL A 44 -3.372 -1.386 0.334 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.065 -0.521 1.547 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.194 -1.404 -0.625 1.00 0.17 C ATOM 0 H VAL A 44 -1.891 -3.791 0.606 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.473 -2.781 1.569 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.229 -0.952 -0.182 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -2.808 0.486 1.220 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -3.940 -0.479 2.195 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.227 -0.949 2.096 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -1.947 -0.383 -0.917 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.333 -1.859 -0.135 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.455 -1.982 -1.511 1.00 0.17 H new ATOM 719 N GLU A 45 -5.510 -3.065 -0.843 1.00 0.13 N ATOM 720 CA GLU A 45 -6.243 -3.631 -1.961 1.00 0.16 C ATOM 721 C GLU A 45 -6.599 -2.550 -2.980 1.00 0.16 C ATOM 722 O GLU A 45 -7.156 -1.509 -2.621 1.00 0.18 O ATOM 723 CB GLU A 45 -7.519 -4.285 -1.434 1.00 0.27 C ATOM 724 CG GLU A 45 -8.237 -5.172 -2.435 1.00 0.40 C ATOM 725 CD GLU A 45 -9.237 -6.093 -1.765 1.00 0.77 C ATOM 726 OE1 GLU A 45 -9.716 -5.762 -0.661 1.00 1.35 O ATOM 727 OE2 GLU A 45 -9.532 -7.171 -2.325 1.00 0.93 O ATOM 0 H GLU A 45 -5.971 -2.265 -0.409 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.618 -4.373 -2.458 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.270 -4.880 -0.555 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.203 -3.503 -1.106 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -8.752 -4.549 -3.167 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.506 -5.767 -2.981 1.00 0.40 H new ATOM 734 N VAL A 46 -6.248 -2.792 -4.239 1.00 0.18 N ATOM 735 CA VAL A 46 -6.560 -1.864 -5.323 1.00 0.21 C ATOM 736 C VAL A 46 -7.397 -2.573 -6.348 1.00 0.24 C ATOM 737 O VAL A 46 -6.915 -3.521 -6.951 1.00 0.25 O ATOM 738 CB VAL A 46 -5.330 -1.326 -6.082 1.00 0.21 C ATOM 739 CG1 VAL A 46 -5.236 0.183 -5.978 1.00 0.23 C ATOM 740 CG2 VAL A 46 -4.061 -2.006 -5.624 1.00 0.26 C ATOM 0 H VAL A 46 -5.744 -3.628 -4.536 1.00 0.18 H new ATOM 0 HA VAL A 46 -7.062 -1.024 -4.844 1.00 0.21 H new ATOM 0 HB VAL A 46 -5.458 -1.566 -7.137 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -4.359 0.531 -6.523 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -6.132 0.634 -6.406 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -5.150 0.471 -4.930 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -3.213 -1.604 -6.178 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.916 -1.827 -4.559 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -4.137 -3.078 -5.804 1.00 0.26 H new ATOM 750 N ASN A 47 -8.633 -2.115 -6.505 1.00 0.31 N ATOM 751 CA ASN A 47 -9.614 -2.630 -7.472 1.00 0.40 C ATOM 752 C ASN A 47 -9.961 -4.103 -7.265 1.00 0.46 C ATOM 753 O ASN A 47 -11.123 -4.468 -7.080 1.00 0.94 O ATOM 754 CB ASN A 47 -9.178 -2.353 -8.933 1.00 0.46 C ATOM 755 CG ASN A 47 -7.948 -3.102 -9.446 1.00 0.92 C ATOM 756 OD1 ASN A 47 -8.036 -4.265 -9.846 1.00 1.69 O ATOM 757 ND2 ASN A 47 -6.795 -2.439 -9.472 1.00 0.88 N ATOM 0 H ASN A 47 -9.000 -1.346 -5.945 1.00 0.31 H new ATOM 0 HA ASN A 47 -10.533 -2.075 -7.281 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -10.017 -2.591 -9.587 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -8.989 -1.284 -9.033 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.954 -2.892 -9.830 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -6.752 -1.477 -9.134 1.00 0.88 H new ATOM 764 N ASP A 48 -8.948 -4.918 -7.291 1.00 0.33 N ATOM 765 CA ASP A 48 -9.086 -6.365 -7.127 1.00 0.32 C ATOM 766 C ASP A 48 -7.753 -7.009 -6.752 1.00 0.28 C ATOM 767 O ASP A 48 -7.695 -8.187 -6.401 1.00 0.33 O ATOM 768 CB ASP A 48 -9.601 -6.993 -8.425 1.00 0.38 C ATOM 769 CG ASP A 48 -10.049 -8.430 -8.248 1.00 0.47 C ATOM 770 OD1 ASP A 48 -11.166 -8.649 -7.737 1.00 0.62 O ATOM 771 OD2 ASP A 48 -9.291 -9.345 -8.633 1.00 0.52 O ATOM 0 H ASP A 48 -7.985 -4.610 -7.427 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.798 -6.543 -6.321 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -10.435 -6.402 -8.803 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.815 -6.953 -9.179 1.00 0.38 H new ATOM 776 N ARG A 49 -6.683 -6.232 -6.810 1.00 0.23 N ATOM 777 CA ARG A 49 -5.358 -6.740 -6.501 1.00 0.21 C ATOM 778 C ARG A 49 -4.989 -6.437 -5.062 1.00 0.19 C ATOM 779 O ARG A 49 -5.111 -5.303 -4.601 1.00 0.30 O ATOM 780 CB ARG A 49 -4.306 -6.136 -7.438 1.00 0.25 C ATOM 781 CG ARG A 49 -4.507 -6.473 -8.911 1.00 0.31 C ATOM 782 CD ARG A 49 -4.389 -7.971 -9.184 1.00 0.35 C ATOM 783 NE ARG A 49 -5.653 -8.690 -8.998 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.739 -10.011 -8.844 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.640 -10.753 -8.802 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.929 -10.589 -8.723 1.00 0.51 N ATOM 0 H ARG A 49 -6.708 -5.246 -7.069 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.378 -7.820 -6.644 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -4.313 -5.052 -7.322 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -3.320 -6.484 -7.130 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -5.489 -6.124 -9.231 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.769 -5.938 -9.508 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -4.039 -8.122 -10.205 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.635 -8.397 -8.522 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.517 -8.148 -8.986 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.724 -10.313 -8.888 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.711 -11.764 -8.684 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.776 -10.022 -8.748 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -6.995 -11.600 -8.605 1.00 0.51 H new ATOM 800 N GLN A 50 -4.548 -7.460 -4.359 1.00 0.15 N ATOM 801 CA GLN A 50 -4.145 -7.319 -2.977 1.00 0.14 C ATOM 802 C GLN A 50 -2.641 -7.481 -2.856 1.00 0.12 C ATOM 803 O GLN A 50 -2.040 -8.304 -3.550 1.00 0.18 O ATOM 804 CB GLN A 50 -4.843 -8.359 -2.103 1.00 0.18 C ATOM 805 CG GLN A 50 -6.314 -8.071 -1.857 1.00 0.24 C ATOM 806 CD GLN A 50 -6.913 -8.986 -0.802 1.00 0.38 C ATOM 807 OE1 GLN A 50 -6.182 -9.632 -0.049 1.00 1.21 O ATOM 808 NE2 GLN A 50 -8.235 -9.022 -0.703 1.00 1.19 N ATOM 0 H GLN A 50 -4.460 -8.407 -4.728 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.432 -6.324 -2.636 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.749 -9.337 -2.574 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.329 -8.416 -1.144 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.431 -7.034 -1.544 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.865 -8.186 -2.790 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -8.809 -8.474 -1.343 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -8.677 -9.598 0.014 1.00 1.19 H new ATOM 817 N GLY A 51 -2.041 -6.686 -1.993 1.00 0.10 N ATOM 818 CA GLY A 51 -0.611 -6.766 -1.776 1.00 0.10 C ATOM 819 C GLY A 51 -0.094 -5.653 -0.903 1.00 0.09 C ATOM 820 O GLY A 51 -0.869 -4.858 -0.377 1.00 0.11 O ATOM 0 H GLY A 51 -2.519 -5.980 -1.433 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.370 -7.725 -1.317 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.099 -6.736 -2.738 1.00 0.10 H new ATOM 824 N PHE A 52 1.208 -5.601 -0.739 1.00 0.09 N ATOM 825 CA PHE A 52 1.827 -4.623 0.133 1.00 0.09 C ATOM 826 C PHE A 52 2.388 -3.417 -0.601 1.00 0.09 C ATOM 827 O PHE A 52 2.818 -3.504 -1.754 1.00 0.09 O ATOM 828 CB PHE A 52 2.941 -5.297 0.919 1.00 0.11 C ATOM 829 CG PHE A 52 2.438 -6.229 1.980 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.813 -7.420 1.636 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.592 -5.915 3.320 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.351 -8.280 2.615 1.00 0.19 C ATOM 833 CE2 PHE A 52 2.133 -6.768 4.302 1.00 0.16 C ATOM 834 CZ PHE A 52 1.512 -7.954 3.950 1.00 0.19 C ATOM 0 H PHE A 52 1.865 -6.229 -1.201 1.00 0.09 H new ATOM 0 HA PHE A 52 1.044 -4.247 0.792 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.578 -5.852 0.230 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.563 -4.532 1.383 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.687 -7.677 0.595 1.00 0.16 H new ATOM 0 HD2 PHE A 52 3.077 -4.991 3.599 1.00 0.14 H new ATOM 0 HE1 PHE A 52 0.866 -9.204 2.338 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.258 -6.511 5.344 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.153 -8.624 4.717 1.00 0.19 H new ATOM 844 N VAL A 53 2.354 -2.287 0.096 1.00 0.10 N ATOM 845 CA VAL A 53 2.883 -1.023 -0.397 1.00 0.10 C ATOM 846 C VAL A 53 3.557 -0.280 0.751 1.00 0.10 C ATOM 847 O VAL A 53 3.301 -0.579 1.921 1.00 0.10 O ATOM 848 CB VAL A 53 1.778 -0.114 -0.977 1.00 0.11 C ATOM 849 CG1 VAL A 53 1.041 -0.807 -2.103 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.808 0.323 0.115 1.00 0.11 C ATOM 0 H VAL A 53 1.953 -2.223 1.032 1.00 0.10 H new ATOM 0 HA VAL A 53 3.591 -1.254 -1.193 1.00 0.10 H new ATOM 0 HB VAL A 53 2.256 0.777 -1.385 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.268 -0.145 -2.494 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.743 -1.055 -2.899 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.580 -1.721 -1.728 1.00 0.12 H new ATOM 0 HG21 VAL A 53 0.038 0.963 -0.317 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.342 -0.556 0.561 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.350 0.875 0.883 1.00 0.11 H new ATOM 860 N PRO A 54 4.449 0.673 0.442 1.00 0.10 N ATOM 861 CA PRO A 54 5.128 1.474 1.459 1.00 0.11 C ATOM 862 C PRO A 54 4.136 2.236 2.327 1.00 0.10 C ATOM 863 O PRO A 54 3.291 2.971 1.815 1.00 0.10 O ATOM 864 CB PRO A 54 5.960 2.463 0.640 1.00 0.11 C ATOM 865 CG PRO A 54 6.158 1.790 -0.670 1.00 0.12 C ATOM 866 CD PRO A 54 4.890 1.025 -0.917 1.00 0.12 C ATOM 0 HA PRO A 54 5.717 0.858 2.139 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.442 3.415 0.523 1.00 0.11 H new ATOM 0 HB3 PRO A 54 6.913 2.676 1.124 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.340 2.516 -1.462 1.00 0.12 H new ATOM 0 HG3 PRO A 54 7.021 1.124 -0.644 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.148 1.630 -1.439 1.00 0.12 H new ATOM 0 HD3 PRO A 54 5.065 0.139 -1.527 1.00 0.12 H new ATOM 874 N ALA A 55 4.238 2.059 3.636 1.00 0.11 N ATOM 875 CA ALA A 55 3.354 2.742 4.569 1.00 0.11 C ATOM 876 C ALA A 55 3.588 4.245 4.510 1.00 0.12 C ATOM 877 O ALA A 55 2.717 5.037 4.845 1.00 0.16 O ATOM 878 CB ALA A 55 3.584 2.237 5.974 1.00 0.12 C ATOM 0 H ALA A 55 4.925 1.447 4.077 1.00 0.11 H new ATOM 0 HA ALA A 55 2.322 2.534 4.286 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.916 2.756 6.661 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.384 1.166 6.013 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.618 2.423 6.263 1.00 0.12 H new ATOM 884 N ALA A 56 4.785 4.622 4.075 1.00 0.12 N ATOM 885 CA ALA A 56 5.153 6.026 3.952 1.00 0.15 C ATOM 886 C ALA A 56 4.603 6.618 2.659 1.00 0.14 C ATOM 887 O ALA A 56 4.710 7.820 2.416 1.00 0.17 O ATOM 888 CB ALA A 56 6.666 6.178 3.997 1.00 0.17 C ATOM 0 H ALA A 56 5.520 3.970 3.801 1.00 0.12 H new ATOM 0 HA ALA A 56 4.718 6.569 4.791 1.00 0.15 H new ATOM 0 HB1 ALA A 56 6.929 7.232 3.904 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.042 5.792 4.944 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.112 5.619 3.175 1.00 0.17 H new ATOM 894 N TYR A 57 4.003 5.762 1.844 1.00 0.12 N ATOM 895 CA TYR A 57 3.437 6.181 0.561 1.00 0.12 C ATOM 896 C TYR A 57 1.929 6.227 0.646 1.00 0.12 C ATOM 897 O TYR A 57 1.248 6.519 -0.335 1.00 0.13 O ATOM 898 CB TYR A 57 3.830 5.214 -0.558 1.00 0.11 C ATOM 899 CG TYR A 57 5.208 5.441 -1.130 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.312 5.583 -0.303 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.403 5.508 -2.505 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.568 5.786 -0.824 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.661 5.708 -3.036 1.00 0.14 C ATOM 904 CZ TYR A 57 7.744 5.849 -2.187 1.00 0.14 C ATOM 905 OH TYR A 57 9.004 6.044 -2.699 1.00 0.17 O ATOM 0 H TYR A 57 3.893 4.768 2.046 1.00 0.12 H new ATOM 0 HA TYR A 57 3.832 7.172 0.336 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.773 4.195 -0.176 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.099 5.294 -1.363 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.183 5.533 0.768 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.557 5.402 -3.168 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.416 5.896 -0.164 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.799 5.754 -4.106 1.00 0.14 H new ATOM 0 HH TYR A 57 9.671 5.728 -2.055 1.00 0.17 H new ATOM 915 N VAL A 58 1.415 5.948 1.826 1.00 0.13 N ATOM 916 CA VAL A 58 -0.008 5.916 2.035 1.00 0.13 C ATOM 917 C VAL A 58 -0.363 6.590 3.362 1.00 0.16 C ATOM 918 O VAL A 58 0.426 6.568 4.306 1.00 0.19 O ATOM 919 CB VAL A 58 -0.499 4.452 1.984 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.236 4.055 3.241 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.360 4.210 0.756 1.00 0.12 C ATOM 0 H VAL A 58 1.970 5.740 2.656 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.512 6.472 1.245 1.00 0.13 H new ATOM 0 HB VAL A 58 0.387 3.820 1.916 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.562 3.018 3.159 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.573 4.160 4.100 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -2.105 4.700 3.372 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.693 3.172 0.744 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.228 4.869 0.784 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.778 4.415 -0.143 1.00 0.12 H new ATOM 931 N LYS A 59 -1.527 7.217 3.417 1.00 0.16 N ATOM 932 CA LYS A 59 -1.959 7.898 4.627 1.00 0.21 C ATOM 933 C LYS A 59 -3.430 7.606 4.918 1.00 0.17 C ATOM 934 O LYS A 59 -4.255 7.555 4.005 1.00 0.16 O ATOM 935 CB LYS A 59 -1.706 9.419 4.494 1.00 0.28 C ATOM 936 CG LYS A 59 -2.881 10.294 4.895 1.00 0.25 C ATOM 937 CD LYS A 59 -3.627 10.808 3.674 1.00 0.43 C ATOM 938 CE LYS A 59 -4.942 11.458 4.056 1.00 0.29 C ATOM 939 NZ LYS A 59 -4.742 12.718 4.818 1.00 0.53 N ATOM 0 H LYS A 59 -2.187 7.269 2.641 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.377 7.524 5.469 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -0.846 9.686 5.108 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -1.441 9.641 3.460 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.562 9.725 5.527 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.525 11.136 5.488 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.005 11.529 3.144 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -3.814 9.983 2.987 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.518 11.668 3.154 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.529 10.762 4.655 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -5.667 13.129 5.059 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -4.215 12.516 5.692 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.204 13.393 4.238 1.00 0.53 H new ATOM 953 N LYS A 60 -3.722 7.378 6.194 1.00 0.18 N ATOM 954 CA LYS A 60 -5.087 7.100 6.664 1.00 0.18 C ATOM 955 C LYS A 60 -6.065 8.184 6.224 1.00 0.20 C ATOM 956 O LYS A 60 -5.881 9.362 6.536 1.00 0.25 O ATOM 957 CB LYS A 60 -5.153 7.032 8.209 1.00 0.20 C ATOM 958 CG LYS A 60 -5.252 5.644 8.834 1.00 0.59 C ATOM 959 CD LYS A 60 -4.096 4.759 8.446 1.00 0.19 C ATOM 960 CE LYS A 60 -3.773 3.746 9.551 1.00 0.35 C ATOM 961 NZ LYS A 60 -4.981 3.031 10.039 1.00 0.84 N ATOM 0 H LYS A 60 -3.023 7.379 6.937 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.361 6.140 6.227 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.265 7.522 8.609 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -6.013 7.615 8.538 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.286 5.738 9.919 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.186 5.175 8.525 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.334 4.230 7.523 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.218 5.372 8.244 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.052 3.020 9.174 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -3.299 4.262 10.385 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -4.692 2.196 10.587 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -5.540 3.666 10.644 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -5.558 2.730 9.228 1.00 0.84 H new ATOM 975 N LEU A 61 -7.087 7.785 5.482 1.00 0.22 N ATOM 976 CA LEU A 61 -8.130 8.719 5.060 1.00 0.27 C ATOM 977 C LEU A 61 -9.226 8.764 6.119 1.00 0.42 C ATOM 978 O LEU A 61 -10.082 9.650 6.126 1.00 0.54 O ATOM 979 CB LEU A 61 -8.749 8.301 3.728 1.00 0.24 C ATOM 980 CG LEU A 61 -7.937 8.629 2.479 1.00 0.21 C ATOM 981 CD1 LEU A 61 -8.480 7.845 1.301 1.00 0.24 C ATOM 982 CD2 LEU A 61 -7.970 10.122 2.182 1.00 0.26 C ATOM 0 H LEU A 61 -7.220 6.827 5.159 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.673 9.701 4.937 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -8.922 7.225 3.752 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.725 8.778 3.638 1.00 0.24 H new ATOM 0 HG LEU A 61 -6.899 8.346 2.654 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -7.899 8.080 0.409 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -8.408 6.778 1.510 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -9.524 8.113 1.136 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.383 10.328 1.287 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -9.001 10.438 2.021 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.550 10.670 3.025 1.00 0.26 H new ATOM 1081 N PRO B 6 11.418 0.381 2.948 1.00 0.27 N ATOM 1082 CA PRO B 6 10.945 0.725 1.605 1.00 0.25 C ATOM 1083 C PRO B 6 11.687 1.926 1.019 1.00 0.23 C ATOM 1084 O PRO B 6 12.384 2.645 1.741 1.00 0.29 O ATOM 1085 CB PRO B 6 9.467 1.058 1.829 1.00 0.38 C ATOM 1086 CG PRO B 6 9.397 1.535 3.236 1.00 0.50 C ATOM 1087 CD PRO B 6 10.446 0.766 3.990 1.00 0.44 C ATOM 0 HA PRO B 6 11.110 -0.082 0.891 1.00 0.25 H new ATOM 0 HB2 PRO B 6 9.124 1.824 1.134 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.836 0.182 1.676 1.00 0.38 H new ATOM 0 HG2 PRO B 6 9.583 2.607 3.294 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.407 1.360 3.658 1.00 0.50 H new ATOM 0 HD2 PRO B 6 10.910 1.377 4.764 1.00 0.44 H new ATOM 0 HD3 PRO B 6 10.023 -0.108 4.485 1.00 0.44 H new ATOM 1095 N PRO B 7 11.565 2.145 -0.303 1.00 0.31 N ATOM 1096 CA PRO B 7 12.218 3.270 -0.981 1.00 0.38 C ATOM 1097 C PRO B 7 11.761 4.613 -0.416 1.00 0.30 C ATOM 1098 O PRO B 7 10.558 4.882 -0.339 1.00 0.32 O ATOM 1099 CB PRO B 7 11.782 3.123 -2.445 1.00 0.54 C ATOM 1100 CG PRO B 7 10.585 2.235 -2.411 1.00 0.61 C ATOM 1101 CD PRO B 7 10.790 1.316 -1.244 1.00 0.47 C ATOM 0 HA PRO B 7 13.300 3.252 -0.853 1.00 0.38 H new ATOM 0 HB2 PRO B 7 11.541 4.092 -2.883 1.00 0.54 H new ATOM 0 HB3 PRO B 7 12.577 2.688 -3.051 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.670 2.816 -2.295 1.00 0.61 H new ATOM 0 HG3 PRO B 7 10.489 1.672 -3.340 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.842 0.994 -0.812 1.00 0.47 H new ATOM 0 HD3 PRO B 7 11.333 0.415 -1.530 1.00 0.47 H new