USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=12 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 16 GLN : amide:sc= -0.409 X(o=1,f=0.78) USER MOD Set 1.2: A 24 THR OG1 : rot 90:sc= 1.42 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -155:sc= -1.51! USER MOD Single : A 18 LYS NZ :NH3+ 159:sc= -2.93! (180deg=-4.09!) USER MOD Single : A 19 SER OG : rot -98:sc= 1.3 USER MOD Single : A 25 MET CE :methyl 161:sc= -9.78! (180deg=-10.6!) USER MOD Single : A 26 LYS NZ :NH3+ 160:sc= 1.23 (180deg=0.85) 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= 0.163 K(o=0.16,f=-8.7!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -39:sc= 0.0188 USER MOD Single : A 38 ASN : amide:sc= -0.0108 K(o=-0.011,f=-10!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= -0.306 (180deg=-0.306) USER MOD Single : A 47 ASN : amide:sc= -2.65 K(o=-2.6,f=-3.2) USER MOD Single : A 50 GLN : amide:sc= -0.818 X(o=-0.82,f=-0.8) USER MOD Single : A 57 TYR OH : rot 27:sc= 0.462 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 171:sc= 0.595 (180deg=0.431) USER MOD ----------------------------------------------------------------- ATOM 90 N GLU A 7 -11.245 0.146 5.747 1.00 0.40 N ATOM 91 CA GLU A 7 -10.471 1.328 6.111 1.00 0.30 C ATOM 92 C GLU A 7 -9.745 1.852 4.875 1.00 0.21 C ATOM 93 O GLU A 7 -8.969 1.127 4.259 1.00 0.27 O ATOM 94 CB GLU A 7 -9.468 0.967 7.211 1.00 0.41 C ATOM 95 CG GLU A 7 -8.981 2.151 8.022 1.00 0.62 C ATOM 96 CD GLU A 7 -8.256 1.720 9.277 1.00 0.89 C ATOM 97 OE1 GLU A 7 -8.924 1.542 10.319 1.00 1.62 O ATOM 98 OE2 GLU A 7 -7.021 1.554 9.228 1.00 1.75 O ATOM 0 HA GLU A 7 -11.135 2.106 6.489 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -9.929 0.245 7.885 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.609 0.475 6.756 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -8.315 2.760 7.410 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -9.830 2.779 8.292 1.00 0.62 H new ATOM 105 N LEU A 8 -10.002 3.093 4.491 1.00 0.28 N ATOM 106 CA LEU A 8 -9.373 3.643 3.300 1.00 0.22 C ATOM 107 C LEU A 8 -8.137 4.476 3.599 1.00 0.18 C ATOM 108 O LEU A 8 -7.982 5.056 4.678 1.00 0.23 O ATOM 109 CB LEU A 8 -10.376 4.476 2.513 1.00 0.25 C ATOM 110 CG LEU A 8 -11.516 3.665 1.896 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.582 4.575 1.290 1.00 0.38 C ATOM 112 CD2 LEU A 8 -10.980 2.696 0.848 1.00 0.32 C ATOM 0 H LEU A 8 -10.632 3.730 4.978 1.00 0.28 H new ATOM 0 HA LEU A 8 -9.042 2.790 2.707 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.799 5.233 3.173 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.849 5.004 1.718 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.984 3.089 2.694 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.378 3.967 0.860 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.996 5.218 2.067 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.134 5.191 0.510 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.807 2.128 0.421 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.478 3.255 0.059 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.272 2.011 1.314 1.00 0.32 H new ATOM 124 N VAL A 9 -7.263 4.510 2.609 1.00 0.13 N ATOM 125 CA VAL A 9 -6.021 5.267 2.662 1.00 0.12 C ATOM 126 C VAL A 9 -5.803 6.013 1.356 1.00 0.11 C ATOM 127 O VAL A 9 -6.386 5.673 0.329 1.00 0.11 O ATOM 128 CB VAL A 9 -4.783 4.384 2.910 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.580 4.138 4.385 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.878 3.074 2.152 1.00 0.13 C ATOM 0 H VAL A 9 -7.396 4.006 1.732 1.00 0.13 H new ATOM 0 HA VAL A 9 -6.128 5.955 3.501 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.914 4.923 2.534 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.700 3.512 4.532 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.438 5.090 4.896 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.456 3.634 4.794 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.989 2.475 2.349 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.763 2.528 2.478 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.950 3.276 1.083 1.00 0.13 H new ATOM 140 N LEU A 10 -4.956 7.019 1.403 1.00 0.11 N ATOM 141 CA LEU A 10 -4.648 7.822 0.230 1.00 0.11 C ATOM 142 C LEU A 10 -3.195 7.625 -0.165 1.00 0.11 C ATOM 143 O LEU A 10 -2.315 7.617 0.696 1.00 0.12 O ATOM 144 CB LEU A 10 -4.901 9.301 0.521 1.00 0.13 C ATOM 145 CG LEU A 10 -4.472 10.263 -0.586 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.604 10.476 -1.579 1.00 0.16 C ATOM 147 CD2 LEU A 10 -4.014 11.583 0.008 1.00 0.18 C ATOM 0 H LEU A 10 -4.462 7.305 2.248 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.293 7.504 -0.589 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.965 9.441 0.710 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.376 9.570 1.438 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.632 9.822 -1.123 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.279 11.164 -2.359 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.879 9.521 -2.028 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.467 10.895 -1.062 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.712 12.257 -0.793 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.832 12.032 0.571 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.169 11.409 0.674 1.00 0.18 H new ATOM 159 N ALA A 11 -2.945 7.451 -1.455 1.00 0.11 N ATOM 160 CA ALA A 11 -1.587 7.274 -1.939 1.00 0.12 C ATOM 161 C ALA A 11 -0.911 8.626 -2.143 1.00 0.12 C ATOM 162 O ALA A 11 -1.370 9.449 -2.942 1.00 0.14 O ATOM 163 CB ALA A 11 -1.576 6.488 -3.237 1.00 0.13 C ATOM 0 H ALA A 11 -3.662 7.429 -2.180 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.032 6.712 -1.188 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.549 6.368 -3.581 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.021 5.507 -3.072 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.151 7.024 -3.992 1.00 0.13 H new ATOM 169 N LEU A 12 0.159 8.859 -1.402 1.00 0.13 N ATOM 170 CA LEU A 12 0.907 10.098 -1.486 1.00 0.14 C ATOM 171 C LEU A 12 1.860 10.128 -2.677 1.00 0.15 C ATOM 172 O LEU A 12 2.124 11.190 -3.234 1.00 0.19 O ATOM 173 CB LEU A 12 1.710 10.307 -0.205 1.00 0.16 C ATOM 174 CG LEU A 12 0.894 10.809 0.984 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.049 9.736 1.489 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.809 11.292 2.105 1.00 0.21 C ATOM 0 H LEU A 12 0.532 8.193 -0.726 1.00 0.13 H new ATOM 0 HA LEU A 12 0.179 10.898 -1.620 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.184 9.364 0.069 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.510 11.019 -0.406 1.00 0.16 H new ATOM 0 HG LEU A 12 0.294 11.653 0.645 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.618 10.120 2.336 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.735 9.449 0.692 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.526 8.865 1.804 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.205 11.645 2.941 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.443 10.470 2.437 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.434 12.107 1.739 1.00 0.21 H new ATOM 188 N TYR A 13 2.391 8.973 -3.059 1.00 0.15 N ATOM 189 CA TYR A 13 3.344 8.915 -4.164 1.00 0.17 C ATOM 190 C TYR A 13 3.091 7.707 -5.062 1.00 0.16 C ATOM 191 O TYR A 13 2.327 6.806 -4.714 1.00 0.16 O ATOM 192 CB TYR A 13 4.789 8.853 -3.632 1.00 0.19 C ATOM 193 CG TYR A 13 5.020 9.634 -2.357 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.223 11.008 -2.387 1.00 0.20 C ATOM 195 CD2 TYR A 13 5.034 8.998 -1.123 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.427 11.726 -1.225 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.238 9.709 0.043 1.00 0.19 C ATOM 198 CZ TYR A 13 5.436 11.072 -0.013 1.00 0.21 C ATOM 199 OH TYR A 13 5.638 11.782 1.151 1.00 0.24 O ATOM 0 H TYR A 13 2.182 8.073 -2.627 1.00 0.15 H new ATOM 0 HA TYR A 13 3.207 9.822 -4.752 1.00 0.17 H new ATOM 0 HB2 TYR A 13 5.055 7.810 -3.458 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.463 9.230 -4.401 1.00 0.19 H new ATOM 0 HD1 TYR A 13 5.221 11.524 -3.336 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.883 7.930 -1.074 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.579 12.794 -1.267 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.242 9.199 0.995 1.00 0.19 H new ATOM 0 HH TYR A 13 5.614 11.170 1.916 1.00 0.24 H new ATOM 209 N ASP A 14 3.741 7.711 -6.218 1.00 0.17 N ATOM 210 CA ASP A 14 3.641 6.634 -7.185 1.00 0.17 C ATOM 211 C ASP A 14 4.536 5.484 -6.760 1.00 0.16 C ATOM 212 O ASP A 14 5.697 5.685 -6.383 1.00 0.21 O ATOM 213 CB ASP A 14 4.061 7.130 -8.576 1.00 0.23 C ATOM 214 CG ASP A 14 4.125 6.014 -9.599 1.00 1.05 C ATOM 215 OD1 ASP A 14 3.080 5.689 -10.195 1.00 2.02 O ATOM 216 OD2 ASP A 14 5.226 5.463 -9.820 1.00 1.06 O ATOM 0 H ASP A 14 4.357 8.470 -6.510 1.00 0.17 H new ATOM 0 HA ASP A 14 2.607 6.293 -7.230 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.356 7.889 -8.915 1.00 0.23 H new ATOM 0 HB3 ASP A 14 5.037 7.611 -8.507 1.00 0.23 H new ATOM 221 N TYR A 15 4.002 4.284 -6.821 1.00 0.13 N ATOM 222 CA TYR A 15 4.756 3.104 -6.436 1.00 0.12 C ATOM 223 C TYR A 15 4.506 1.941 -7.392 1.00 0.14 C ATOM 224 O TYR A 15 3.415 1.803 -7.947 1.00 0.18 O ATOM 225 CB TYR A 15 4.398 2.689 -5.007 1.00 0.13 C ATOM 226 CG TYR A 15 5.213 1.522 -4.499 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.575 1.654 -4.274 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.622 0.288 -4.249 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.327 0.593 -3.818 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.370 -0.780 -3.789 1.00 0.26 C ATOM 231 CZ TYR A 15 6.722 -0.619 -3.576 1.00 0.29 C ATOM 232 OH TYR A 15 7.477 -1.666 -3.109 1.00 0.37 O ATOM 0 H TYR A 15 3.049 4.096 -7.133 1.00 0.13 H new ATOM 0 HA TYR A 15 5.815 3.359 -6.485 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.543 3.541 -4.342 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.340 2.429 -4.966 1.00 0.13 H new ATOM 0 HD1 TYR A 15 7.054 2.604 -4.459 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.563 0.162 -4.417 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.387 0.712 -3.651 1.00 0.27 H new ATOM 0 HE2 TYR A 15 4.899 -1.733 -3.598 1.00 0.26 H new ATOM 0 HH TYR A 15 7.048 -2.513 -3.353 1.00 0.37 H new ATOM 242 N GLN A 16 5.530 1.116 -7.572 1.00 0.14 N ATOM 243 CA GLN A 16 5.465 -0.049 -8.438 1.00 0.18 C ATOM 244 C GLN A 16 5.768 -1.291 -7.610 1.00 0.16 C ATOM 245 O GLN A 16 6.698 -1.286 -6.802 1.00 0.18 O ATOM 246 CB GLN A 16 6.509 0.087 -9.556 1.00 0.25 C ATOM 247 CG GLN A 16 5.957 0.193 -10.977 1.00 0.65 C ATOM 248 CD GLN A 16 4.923 -0.869 -11.306 1.00 0.91 C ATOM 249 OE1 GLN A 16 3.894 -0.575 -11.909 1.00 1.25 O ATOM 250 NE2 GLN A 16 5.209 -2.115 -10.957 1.00 1.92 N ATOM 0 H GLN A 16 6.434 1.240 -7.117 1.00 0.14 H new ATOM 0 HA GLN A 16 4.472 -0.130 -8.881 1.00 0.18 H new ATOM 0 HB2 GLN A 16 7.114 0.971 -9.355 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.176 -0.774 -9.510 1.00 0.25 H new ATOM 0 HG2 GLN A 16 5.510 1.178 -11.112 1.00 0.65 H new ATOM 0 HG3 GLN A 16 6.782 0.117 -11.685 1.00 0.65 H new ATOM 0 HE21 GLN A 16 6.074 -2.319 -10.457 1.00 1.92 H new ATOM 0 HE22 GLN A 16 4.564 -2.870 -11.189 1.00 1.92 H new ATOM 259 N GLU A 17 4.979 -2.336 -7.797 1.00 0.16 N ATOM 260 CA GLU A 17 5.170 -3.587 -7.064 1.00 0.17 C ATOM 261 C GLU A 17 6.520 -4.224 -7.397 1.00 0.19 C ATOM 262 O GLU A 17 6.919 -4.277 -8.561 1.00 0.24 O ATOM 263 CB GLU A 17 4.039 -4.562 -7.400 1.00 0.19 C ATOM 264 CG GLU A 17 3.932 -4.885 -8.880 1.00 0.25 C ATOM 265 CD GLU A 17 2.590 -5.470 -9.254 1.00 0.31 C ATOM 266 OE1 GLU A 17 2.396 -6.692 -9.079 1.00 0.56 O ATOM 267 OE2 GLU A 17 1.724 -4.712 -9.734 1.00 0.41 O ATOM 0 H GLU A 17 4.196 -2.347 -8.451 1.00 0.16 H new ATOM 0 HA GLU A 17 5.155 -3.362 -5.998 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.192 -5.488 -6.845 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.094 -4.139 -7.060 1.00 0.19 H new ATOM 0 HG2 GLU A 17 4.102 -3.977 -9.459 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.719 -5.589 -9.152 1.00 0.25 H new ATOM 274 N LYS A 18 7.234 -4.692 -6.380 1.00 0.23 N ATOM 275 CA LYS A 18 8.530 -5.324 -6.611 1.00 0.27 C ATOM 276 C LYS A 18 8.451 -6.838 -6.421 1.00 0.36 C ATOM 277 O LYS A 18 9.089 -7.592 -7.154 1.00 0.47 O ATOM 278 CB LYS A 18 9.606 -4.756 -5.682 1.00 0.33 C ATOM 279 CG LYS A 18 9.713 -3.228 -5.688 1.00 0.32 C ATOM 280 CD LYS A 18 10.776 -2.729 -4.708 1.00 0.43 C ATOM 281 CE LYS A 18 10.298 -2.769 -3.253 1.00 0.53 C ATOM 282 NZ LYS A 18 9.993 -4.149 -2.787 1.00 0.63 N ATOM 0 H LYS A 18 6.945 -4.648 -5.403 1.00 0.23 H new ATOM 0 HA LYS A 18 8.804 -5.107 -7.643 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.401 -5.089 -4.664 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.571 -5.176 -5.966 1.00 0.33 H new ATOM 0 HG2 LYS A 18 9.956 -2.885 -6.694 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.747 -2.795 -5.428 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.674 -3.339 -4.809 1.00 0.43 H new ATOM 0 HD3 LYS A 18 11.054 -1.708 -4.968 1.00 0.43 H new ATOM 0 HE2 LYS A 18 11.064 -2.334 -2.611 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.407 -2.150 -3.150 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 10.023 -4.179 -1.748 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.045 -4.424 -3.114 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.698 -4.809 -3.173 1.00 0.63 H new ATOM 296 N SER A 19 7.661 -7.283 -5.452 1.00 0.38 N ATOM 297 CA SER A 19 7.533 -8.703 -5.172 1.00 0.47 C ATOM 298 C SER A 19 6.119 -9.183 -5.494 1.00 0.34 C ATOM 299 O SER A 19 5.229 -8.367 -5.751 1.00 0.25 O ATOM 300 CB SER A 19 7.870 -8.961 -3.697 1.00 0.62 C ATOM 301 OG SER A 19 6.928 -8.338 -2.842 1.00 0.71 O ATOM 0 H SER A 19 7.101 -6.680 -4.849 1.00 0.38 H new ATOM 0 HA SER A 19 8.229 -9.260 -5.800 1.00 0.47 H new ATOM 0 HB2 SER A 19 7.885 -10.034 -3.506 1.00 0.62 H new ATOM 0 HB3 SER A 19 8.869 -8.585 -3.478 1.00 0.62 H new ATOM 0 HG SER A 19 7.289 -7.484 -2.524 1.00 0.71 H new ATOM 307 N PRO A 20 5.888 -10.511 -5.505 1.00 0.41 N ATOM 308 CA PRO A 20 4.564 -11.084 -5.776 1.00 0.39 C ATOM 309 C PRO A 20 3.562 -10.742 -4.675 1.00 0.30 C ATOM 310 O PRO A 20 2.361 -10.971 -4.816 1.00 0.37 O ATOM 311 CB PRO A 20 4.835 -12.596 -5.812 1.00 0.49 C ATOM 312 CG PRO A 20 6.295 -12.708 -6.062 1.00 0.62 C ATOM 313 CD PRO A 20 6.889 -11.570 -5.300 1.00 0.58 C ATOM 0 HA PRO A 20 4.124 -10.698 -6.696 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.556 -13.071 -4.872 1.00 0.49 H new ATOM 0 HB3 PRO A 20 4.259 -13.084 -6.599 1.00 0.49 H new ATOM 0 HG2 PRO A 20 6.685 -13.665 -5.716 1.00 0.62 H new ATOM 0 HG3 PRO A 20 6.523 -12.636 -7.125 1.00 0.62 H new ATOM 0 HD2 PRO A 20 7.020 -11.809 -4.245 1.00 0.58 H new ATOM 0 HD3 PRO A 20 7.868 -11.287 -5.686 1.00 0.58 H new ATOM 321 N ALA A 21 4.065 -10.165 -3.590 1.00 0.24 N ATOM 322 CA ALA A 21 3.228 -9.783 -2.466 1.00 0.24 C ATOM 323 C ALA A 21 3.121 -8.275 -2.401 1.00 0.19 C ATOM 324 O ALA A 21 2.796 -7.702 -1.363 1.00 0.30 O ATOM 325 CB ALA A 21 3.786 -10.329 -1.162 1.00 0.39 C ATOM 0 H ALA A 21 5.055 -9.952 -3.468 1.00 0.24 H new ATOM 0 HA ALA A 21 2.235 -10.209 -2.611 1.00 0.24 H new ATOM 0 HB1 ALA A 21 3.141 -10.029 -0.336 1.00 0.39 H new ATOM 0 HB2 ALA A 21 3.829 -11.417 -1.212 1.00 0.39 H new ATOM 0 HB3 ALA A 21 4.789 -9.933 -1.001 1.00 0.39 H new ATOM 331 N GLU A 22 3.383 -7.642 -3.527 1.00 0.22 N ATOM 332 CA GLU A 22 3.340 -6.195 -3.621 1.00 0.16 C ATOM 333 C GLU A 22 2.344 -5.766 -4.683 1.00 0.13 C ATOM 334 O GLU A 22 2.087 -6.503 -5.637 1.00 0.17 O ATOM 335 CB GLU A 22 4.726 -5.635 -3.946 1.00 0.22 C ATOM 336 CG GLU A 22 5.440 -5.046 -2.748 1.00 0.20 C ATOM 337 CD GLU A 22 6.934 -5.047 -2.915 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.434 -4.223 -3.695 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.619 -5.876 -2.286 1.00 0.66 O ATOM 0 H GLU A 22 3.630 -8.112 -4.398 1.00 0.22 H new ATOM 0 HA GLU A 22 3.022 -5.798 -2.657 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.340 -6.430 -4.369 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.627 -4.867 -4.713 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.095 -4.024 -2.589 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.176 -5.614 -1.856 1.00 0.20 H new ATOM 346 N VAL A 23 1.775 -4.588 -4.511 1.00 0.10 N ATOM 347 CA VAL A 23 0.824 -4.065 -5.471 1.00 0.10 C ATOM 348 C VAL A 23 1.216 -2.660 -5.890 1.00 0.11 C ATOM 349 O VAL A 23 1.865 -1.930 -5.140 1.00 0.18 O ATOM 350 CB VAL A 23 -0.629 -4.078 -4.942 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.228 -5.465 -5.067 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.705 -3.587 -3.505 1.00 0.11 C ATOM 0 H VAL A 23 1.955 -3.976 -3.715 1.00 0.10 H new ATOM 0 HA VAL A 23 0.854 -4.726 -6.337 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.212 -3.391 -5.555 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.251 -5.455 -4.690 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.230 -5.767 -6.114 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.634 -6.171 -4.487 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.741 -3.610 -3.167 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -0.101 -4.233 -2.867 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.328 -2.566 -3.449 1.00 0.11 H new ATOM 362 N THR A 24 0.836 -2.302 -7.098 1.00 0.13 N ATOM 363 CA THR A 24 1.154 -1.004 -7.653 1.00 0.13 C ATOM 364 C THR A 24 0.084 0.032 -7.299 1.00 0.14 C ATOM 365 O THR A 24 -1.105 -0.281 -7.236 1.00 0.19 O ATOM 366 CB THR A 24 1.309 -1.124 -9.183 1.00 0.16 C ATOM 367 OG1 THR A 24 2.379 -2.029 -9.484 1.00 0.21 O ATOM 368 CG2 THR A 24 1.573 0.223 -9.836 1.00 0.17 C ATOM 0 H THR A 24 0.298 -2.903 -7.723 1.00 0.13 H new ATOM 0 HA THR A 24 2.094 -0.662 -7.220 1.00 0.13 H new ATOM 0 HB THR A 24 0.371 -1.505 -9.586 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.025 -2.940 -9.562 1.00 0.21 H new ATOM 0 HG21 THR A 24 1.675 0.091 -10.913 1.00 0.17 H new ATOM 0 HG22 THR A 24 0.741 0.896 -9.630 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.492 0.649 -9.433 1.00 0.17 H new ATOM 376 N MET A 25 0.522 1.263 -7.058 1.00 0.14 N ATOM 377 CA MET A 25 -0.383 2.355 -6.714 1.00 0.15 C ATOM 378 C MET A 25 0.098 3.650 -7.361 1.00 0.15 C ATOM 379 O MET A 25 1.233 3.726 -7.841 1.00 0.18 O ATOM 380 CB MET A 25 -0.475 2.535 -5.194 1.00 0.18 C ATOM 381 CG MET A 25 0.832 2.974 -4.551 1.00 0.20 C ATOM 382 SD MET A 25 0.608 3.693 -2.912 1.00 0.30 S ATOM 383 CE MET A 25 -0.558 2.547 -2.185 1.00 0.56 C ATOM 0 H MET A 25 1.505 1.531 -7.095 1.00 0.14 H new ATOM 0 HA MET A 25 -1.376 2.108 -7.090 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.246 3.273 -4.970 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.793 1.595 -4.744 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.500 2.116 -4.476 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.321 3.703 -5.197 1.00 0.20 H new ATOM 0 HE1 MET A 25 -0.539 2.648 -1.100 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.561 2.766 -2.552 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.286 1.528 -2.460 1.00 0.56 H new ATOM 393 N LYS A 26 -0.760 4.659 -7.373 1.00 0.17 N ATOM 394 CA LYS A 26 -0.416 5.952 -7.962 1.00 0.19 C ATOM 395 C LYS A 26 -0.889 7.084 -7.066 1.00 0.18 C ATOM 396 O LYS A 26 -1.851 6.931 -6.314 1.00 0.19 O ATOM 397 CB LYS A 26 -1.027 6.117 -9.365 1.00 0.23 C ATOM 398 CG LYS A 26 -0.159 5.566 -10.486 1.00 0.43 C ATOM 399 CD LYS A 26 -0.391 4.078 -10.701 1.00 0.70 C ATOM 400 CE LYS A 26 0.689 3.467 -11.575 1.00 1.43 C ATOM 401 NZ LYS A 26 2.008 3.429 -10.889 1.00 2.63 N ATOM 0 H LYS A 26 -1.701 4.611 -6.982 1.00 0.17 H new ATOM 0 HA LYS A 26 0.669 5.989 -8.055 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -1.995 5.617 -9.390 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -1.210 7.176 -9.548 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -0.373 6.104 -11.409 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.891 5.740 -10.252 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -0.412 3.569 -9.737 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -1.366 3.924 -11.164 1.00 0.70 H new ATOM 0 HE2 LYS A 26 0.398 2.455 -11.856 1.00 1.43 H new ATOM 0 HE3 LYS A 26 0.777 4.041 -12.497 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 2.619 2.726 -11.351 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 2.455 4.366 -10.944 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 1.873 3.168 -9.891 1.00 2.63 H new ATOM 415 N LYS A 27 -0.205 8.215 -7.151 1.00 0.20 N ATOM 416 CA LYS A 27 -0.547 9.392 -6.357 1.00 0.21 C ATOM 417 C LYS A 27 -1.959 9.856 -6.696 1.00 0.20 C ATOM 418 O LYS A 27 -2.274 10.125 -7.857 1.00 0.23 O ATOM 419 CB LYS A 27 0.474 10.522 -6.608 1.00 0.28 C ATOM 420 CG LYS A 27 -0.065 11.935 -6.403 1.00 0.30 C ATOM 421 CD LYS A 27 -0.103 12.323 -4.938 1.00 0.43 C ATOM 422 CE LYS A 27 -0.359 13.812 -4.761 1.00 0.98 C ATOM 423 NZ LYS A 27 -0.303 14.216 -3.333 1.00 1.29 N ATOM 0 H LYS A 27 0.598 8.346 -7.767 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.512 9.130 -5.300 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.327 10.375 -5.945 1.00 0.28 H new ATOM 0 HB3 LYS A 27 0.845 10.436 -7.629 1.00 0.28 H new ATOM 0 HG2 LYS A 27 0.558 12.643 -6.949 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -1.069 12.004 -6.822 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -0.884 11.756 -4.431 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.843 12.057 -4.466 1.00 0.43 H new ATOM 0 HE2 LYS A 27 0.380 14.378 -5.328 1.00 0.98 H new ATOM 0 HE3 LYS A 27 -1.337 14.064 -5.172 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 -0.482 15.237 -3.254 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 -1.025 13.695 -2.796 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 0.638 13.999 -2.947 1.00 1.29 H new ATOM 437 N GLY A 28 -2.810 9.935 -5.680 1.00 0.21 N ATOM 438 CA GLY A 28 -4.182 10.361 -5.906 1.00 0.23 C ATOM 439 C GLY A 28 -5.155 9.198 -5.881 1.00 0.23 C ATOM 440 O GLY A 28 -6.364 9.383 -6.036 1.00 0.29 O ATOM 0 H GLY A 28 -2.580 9.714 -4.711 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.466 11.086 -5.143 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.249 10.868 -6.869 1.00 0.23 H new ATOM 444 N ASP A 29 -4.628 7.998 -5.689 1.00 0.21 N ATOM 445 CA ASP A 29 -5.451 6.803 -5.650 1.00 0.22 C ATOM 446 C ASP A 29 -5.863 6.484 -4.228 1.00 0.19 C ATOM 447 O ASP A 29 -5.068 6.614 -3.293 1.00 0.20 O ATOM 448 CB ASP A 29 -4.703 5.601 -6.230 1.00 0.24 C ATOM 449 CG ASP A 29 -5.497 4.882 -7.303 1.00 0.46 C ATOM 450 OD1 ASP A 29 -6.729 4.747 -7.149 1.00 0.77 O ATOM 451 OD2 ASP A 29 -4.895 4.458 -8.314 1.00 0.80 O ATOM 0 H ASP A 29 -3.631 7.828 -5.558 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.338 6.999 -6.253 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -3.754 5.936 -6.649 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.468 4.902 -5.427 1.00 0.24 H new ATOM 456 N ILE A 30 -7.107 6.078 -4.067 1.00 0.19 N ATOM 457 CA ILE A 30 -7.621 5.717 -2.764 1.00 0.18 C ATOM 458 C ILE A 30 -7.490 4.206 -2.600 1.00 0.17 C ATOM 459 O ILE A 30 -8.151 3.430 -3.292 1.00 0.23 O ATOM 460 CB ILE A 30 -9.097 6.171 -2.572 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.183 7.678 -2.264 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.766 5.384 -1.454 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.541 8.575 -3.305 1.00 0.22 C ATOM 0 H ILE A 30 -7.782 5.990 -4.827 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.041 6.231 -1.998 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.620 5.975 -3.508 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.232 7.955 -2.163 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.709 7.866 -1.300 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.797 5.720 -1.339 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.755 4.322 -1.700 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.226 5.546 -0.521 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.650 9.617 -3.004 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.482 8.331 -3.392 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.029 8.422 -4.268 1.00 0.22 H new ATOM 475 N LEU A 31 -6.603 3.801 -1.714 1.00 0.15 N ATOM 476 CA LEU A 31 -6.343 2.394 -1.475 1.00 0.15 C ATOM 477 C LEU A 31 -7.161 1.887 -0.299 1.00 0.14 C ATOM 478 O LEU A 31 -7.579 2.662 0.559 1.00 0.17 O ATOM 479 CB LEU A 31 -4.851 2.186 -1.188 1.00 0.16 C ATOM 480 CG LEU A 31 -3.937 1.965 -2.403 1.00 0.17 C ATOM 481 CD1 LEU A 31 -4.060 0.548 -2.937 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.228 2.977 -3.505 1.00 0.18 C ATOM 0 H LEU A 31 -6.044 4.433 -1.141 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.629 1.834 -2.366 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.486 3.055 -0.641 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.749 1.327 -0.525 1.00 0.16 H new ATOM 0 HG LEU A 31 -2.911 2.113 -2.067 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.401 0.424 -3.796 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -3.778 -0.160 -2.158 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.090 0.362 -3.240 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.565 2.795 -4.351 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.264 2.876 -3.828 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -4.063 3.985 -3.126 1.00 0.18 H new ATOM 494 N THR A 32 -7.408 0.593 -0.280 1.00 0.16 N ATOM 495 CA THR A 32 -8.139 -0.022 0.805 1.00 0.16 C ATOM 496 C THR A 32 -7.165 -0.730 1.734 1.00 0.14 C ATOM 497 O THR A 32 -6.365 -1.542 1.282 1.00 0.15 O ATOM 498 CB THR A 32 -9.165 -1.032 0.272 1.00 0.19 C ATOM 499 OG1 THR A 32 -9.888 -0.460 -0.828 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.124 -1.442 1.374 1.00 0.20 C ATOM 0 H THR A 32 -7.110 -0.055 -1.009 1.00 0.16 H new ATOM 0 HA THR A 32 -8.673 0.758 1.349 1.00 0.16 H new ATOM 0 HB THR A 32 -8.637 -1.920 -0.075 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.540 -1.110 -1.164 1.00 0.27 H new ATOM 0 HG21 THR A 32 -10.845 -2.158 0.981 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.566 -1.900 2.190 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.651 -0.562 1.744 1.00 0.20 H new ATOM 508 N LEU A 33 -7.216 -0.415 3.018 1.00 0.13 N ATOM 509 CA LEU A 33 -6.317 -1.028 3.983 1.00 0.12 C ATOM 510 C LEU A 33 -6.798 -2.411 4.366 1.00 0.13 C ATOM 511 O LEU A 33 -7.985 -2.627 4.624 1.00 0.20 O ATOM 512 CB LEU A 33 -6.180 -0.175 5.242 1.00 0.13 C ATOM 513 CG LEU A 33 -4.855 0.575 5.391 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.838 1.323 6.707 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.662 -0.371 5.313 1.00 0.13 C ATOM 0 H LEU A 33 -7.869 0.260 3.416 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.340 -1.105 3.505 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -6.992 0.552 5.257 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.312 -0.819 6.112 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.772 1.282 4.565 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -3.893 1.856 6.810 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.662 2.037 6.731 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -4.947 0.616 7.529 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.739 0.198 5.423 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.730 -1.109 6.112 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.663 -0.879 4.348 1.00 0.13 H new ATOM 527 N LEU A 34 -5.868 -3.339 4.390 1.00 0.13 N ATOM 528 CA LEU A 34 -6.157 -4.712 4.746 1.00 0.14 C ATOM 529 C LEU A 34 -5.422 -5.085 6.028 1.00 0.16 C ATOM 530 O LEU A 34 -5.973 -5.751 6.906 1.00 0.19 O ATOM 531 CB LEU A 34 -5.736 -5.640 3.608 1.00 0.15 C ATOM 532 CG LEU A 34 -6.141 -5.179 2.205 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.642 -6.166 1.166 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.654 -5.011 2.100 1.00 0.20 C ATOM 0 H LEU A 34 -4.889 -3.164 4.163 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.229 -4.820 4.914 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.652 -5.755 3.636 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.166 -6.626 3.787 1.00 0.15 H new ATOM 0 HG LEU A 34 -5.682 -4.208 2.017 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -5.936 -5.828 0.172 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.555 -6.233 1.220 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.076 -7.147 1.358 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -7.915 -4.683 1.094 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.141 -5.963 2.309 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -7.988 -4.266 2.822 1.00 0.20 H new ATOM 546 N ASN A 35 -4.175 -4.646 6.132 1.00 0.15 N ATOM 547 CA ASN A 35 -3.357 -4.926 7.306 1.00 0.17 C ATOM 548 C ASN A 35 -2.277 -3.862 7.456 1.00 0.16 C ATOM 549 O ASN A 35 -1.501 -3.623 6.531 1.00 0.24 O ATOM 550 CB ASN A 35 -2.709 -6.311 7.193 1.00 0.20 C ATOM 551 CG ASN A 35 -2.233 -6.846 8.534 1.00 0.26 C ATOM 552 OD1 ASN A 35 -1.892 -6.083 9.439 1.00 0.48 O ATOM 553 ND2 ASN A 35 -2.206 -8.163 8.672 1.00 0.56 N ATOM 0 H ASN A 35 -3.706 -4.093 5.415 1.00 0.15 H new ATOM 0 HA ASN A 35 -4.000 -4.912 8.186 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.426 -7.009 6.762 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -1.864 -6.258 6.507 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -1.895 -8.577 9.551 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -2.496 -8.763 7.900 1.00 0.56 H new ATOM 560 N SER A 36 -2.231 -3.228 8.617 1.00 0.17 N ATOM 561 CA SER A 36 -1.254 -2.188 8.887 1.00 0.17 C ATOM 562 C SER A 36 -0.437 -2.527 10.131 1.00 0.21 C ATOM 563 O SER A 36 -0.005 -1.641 10.867 1.00 0.26 O ATOM 564 CB SER A 36 -1.967 -0.843 9.061 1.00 0.21 C ATOM 565 OG SER A 36 -3.166 -0.992 9.804 1.00 0.29 O ATOM 0 H SER A 36 -2.865 -3.419 9.393 1.00 0.17 H new ATOM 0 HA SER A 36 -0.568 -2.119 8.042 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.306 -0.141 9.569 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.192 -0.418 8.083 1.00 0.21 H new ATOM 0 HG SER A 36 -3.601 -0.119 9.902 1.00 0.29 H new ATOM 571 N THR A 37 -0.224 -3.822 10.356 1.00 0.23 N ATOM 572 CA THR A 37 0.536 -4.284 11.514 1.00 0.30 C ATOM 573 C THR A 37 2.033 -3.993 11.356 1.00 0.28 C ATOM 574 O THR A 37 2.812 -4.121 12.303 1.00 0.32 O ATOM 575 CB THR A 37 0.302 -5.788 11.772 1.00 0.36 C ATOM 576 OG1 THR A 37 0.623 -6.117 13.131 1.00 0.44 O ATOM 577 CG2 THR A 37 1.117 -6.668 10.828 1.00 0.37 C ATOM 0 H THR A 37 -0.567 -4.569 9.752 1.00 0.23 H new ATOM 0 HA THR A 37 0.175 -3.728 12.379 1.00 0.30 H new ATOM 0 HB THR A 37 -0.754 -5.983 11.584 1.00 0.36 H new ATOM 0 HG1 THR A 37 1.418 -5.616 13.410 1.00 0.44 H new ATOM 0 HG21 THR A 37 0.920 -7.717 11.047 1.00 0.37 H new ATOM 0 HG22 THR A 37 0.836 -6.454 9.797 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.179 -6.462 10.965 1.00 0.37 H new ATOM 585 N ASN A 38 2.424 -3.589 10.158 1.00 0.22 N ATOM 586 CA ASN A 38 3.811 -3.262 9.865 1.00 0.21 C ATOM 587 C ASN A 38 3.925 -1.743 9.814 1.00 0.20 C ATOM 588 O ASN A 38 2.982 -1.069 9.424 1.00 0.23 O ATOM 589 CB ASN A 38 4.228 -3.919 8.543 1.00 0.21 C ATOM 590 CG ASN A 38 5.724 -3.836 8.244 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.377 -2.836 8.534 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.281 -4.883 7.643 1.00 0.27 N ATOM 0 H ASN A 38 1.793 -3.479 9.365 1.00 0.22 H new ATOM 0 HA ASN A 38 4.483 -3.643 10.634 1.00 0.21 H new ATOM 0 HB2 ASN A 38 3.931 -4.968 8.562 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.680 -3.447 7.728 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.274 -4.869 7.411 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.715 -5.700 7.414 1.00 0.27 H new ATOM 599 N LYS A 39 5.057 -1.206 10.220 1.00 0.20 N ATOM 600 CA LYS A 39 5.256 0.221 10.266 1.00 0.23 C ATOM 601 C LYS A 39 5.748 0.791 8.944 1.00 0.18 C ATOM 602 O LYS A 39 5.476 1.947 8.621 1.00 0.25 O ATOM 603 CB LYS A 39 6.303 0.496 11.339 1.00 0.38 C ATOM 604 CG LYS A 39 5.783 0.800 12.736 1.00 1.06 C ATOM 605 CD LYS A 39 6.933 0.940 13.710 1.00 1.56 C ATOM 606 CE LYS A 39 6.452 1.293 15.104 1.00 2.65 C ATOM 607 NZ LYS A 39 7.573 1.746 15.965 1.00 3.36 N ATOM 0 H LYS A 39 5.863 -1.750 10.527 1.00 0.20 H new ATOM 0 HA LYS A 39 4.300 0.698 10.482 1.00 0.23 H new ATOM 0 HB2 LYS A 39 6.962 -0.370 11.402 1.00 0.38 H new ATOM 0 HB3 LYS A 39 6.913 1.338 11.012 1.00 0.38 H new ATOM 0 HG2 LYS A 39 5.198 1.719 12.721 1.00 1.06 H new ATOM 0 HG3 LYS A 39 5.116 0.003 13.064 1.00 1.06 H new ATOM 0 HD2 LYS A 39 7.495 0.007 13.745 1.00 1.56 H new ATOM 0 HD3 LYS A 39 7.617 1.711 13.356 1.00 1.56 H new ATOM 0 HE2 LYS A 39 5.698 2.078 15.043 1.00 2.65 H new ATOM 0 HE3 LYS A 39 5.972 0.425 15.556 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 7.211 1.980 16.912 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 8.280 0.987 16.042 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 8.014 2.589 15.545 1.00 3.36 H new ATOM 621 N ASP A 40 6.472 -0.009 8.189 1.00 0.17 N ATOM 622 CA ASP A 40 7.041 0.453 6.926 1.00 0.16 C ATOM 623 C ASP A 40 6.278 -0.062 5.711 1.00 0.13 C ATOM 624 O ASP A 40 6.369 0.514 4.629 1.00 0.14 O ATOM 625 CB ASP A 40 8.511 0.040 6.829 1.00 0.22 C ATOM 626 CG ASP A 40 9.349 0.617 7.954 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.678 1.821 7.898 1.00 0.56 O ATOM 628 OD2 ASP A 40 9.675 -0.130 8.905 1.00 0.64 O ATOM 0 H ASP A 40 6.684 -0.980 8.421 1.00 0.17 H new ATOM 0 HA ASP A 40 6.958 1.540 6.921 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.582 -1.048 6.848 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.916 0.370 5.872 1.00 0.22 H new ATOM 633 N TRP A 41 5.514 -1.127 5.887 1.00 0.11 N ATOM 634 CA TRP A 41 4.759 -1.711 4.780 1.00 0.11 C ATOM 635 C TRP A 41 3.317 -1.991 5.184 1.00 0.10 C ATOM 636 O TRP A 41 3.070 -2.592 6.222 1.00 0.13 O ATOM 637 CB TRP A 41 5.424 -3.010 4.322 1.00 0.11 C ATOM 638 CG TRP A 41 6.787 -2.814 3.731 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.976 -2.814 4.400 1.00 0.18 C ATOM 640 CD2 TRP A 41 7.104 -2.591 2.352 1.00 0.14 C ATOM 641 NE1 TRP A 41 9.011 -2.607 3.526 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.503 -2.466 2.262 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.342 -2.481 1.183 1.00 0.14 C ATOM 644 CZ2 TRP A 41 9.153 -2.240 1.052 1.00 0.22 C ATOM 645 CZ3 TRP A 41 6.990 -2.260 -0.015 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.382 -2.143 -0.073 1.00 0.20 C ATOM 0 H TRP A 41 5.397 -1.606 6.780 1.00 0.11 H new ATOM 0 HA TRP A 41 4.754 -0.993 3.960 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.501 -3.688 5.172 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.784 -3.495 3.584 1.00 0.11 H new ATOM 0 HD1 TRP A 41 8.086 -2.957 5.465 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.999 -2.565 3.776 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.266 -2.568 1.218 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.228 -2.145 1.004 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.412 -2.176 -0.923 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.859 -1.972 -1.027 1.00 0.20 H new ATOM 657 N TRP A 42 2.370 -1.562 4.362 1.00 0.09 N ATOM 658 CA TRP A 42 0.960 -1.783 4.650 1.00 0.10 C ATOM 659 C TRP A 42 0.321 -2.605 3.544 1.00 0.11 C ATOM 660 O TRP A 42 0.608 -2.404 2.365 1.00 0.12 O ATOM 661 CB TRP A 42 0.214 -0.451 4.808 1.00 0.10 C ATOM 662 CG TRP A 42 0.436 0.202 6.141 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.219 -0.262 7.149 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.132 1.428 6.614 1.00 0.12 C ATOM 665 NE1 TRP A 42 1.185 0.598 8.213 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.364 1.647 7.911 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.002 2.362 6.068 1.00 0.14 C ATOM 668 CZ2 TRP A 42 0.013 2.762 8.661 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.353 3.472 6.814 1.00 0.17 C ATOM 670 CH2 TRP A 42 -0.843 3.662 8.098 1.00 0.19 C ATOM 0 H TRP A 42 2.551 -1.060 3.493 1.00 0.09 H new ATOM 0 HA TRP A 42 0.890 -2.330 5.590 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.533 0.231 4.020 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.853 -0.622 4.669 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.788 -1.179 7.116 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.691 0.475 9.090 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.399 2.223 5.073 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.405 2.911 9.656 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.031 4.202 6.397 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.132 4.539 8.658 1.00 0.19 H new ATOM 681 N LYS A 43 -0.527 -3.543 3.931 1.00 0.12 N ATOM 682 CA LYS A 43 -1.220 -4.385 2.973 1.00 0.15 C ATOM 683 C LYS A 43 -2.483 -3.673 2.528 1.00 0.12 C ATOM 684 O LYS A 43 -3.341 -3.356 3.351 1.00 0.13 O ATOM 685 CB LYS A 43 -1.570 -5.736 3.600 1.00 0.22 C ATOM 686 CG LYS A 43 -2.053 -6.780 2.595 1.00 0.27 C ATOM 687 CD LYS A 43 -2.480 -8.061 3.297 1.00 0.43 C ATOM 688 CE LYS A 43 -2.725 -9.210 2.324 1.00 1.04 C ATOM 689 NZ LYS A 43 -3.676 -8.851 1.239 1.00 1.83 N ATOM 0 H LYS A 43 -0.752 -3.740 4.906 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.574 -4.569 2.115 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.692 -6.123 4.117 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.344 -5.586 4.353 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -2.890 -6.379 2.023 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.257 -7.000 1.883 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -1.711 -8.353 4.012 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -3.390 -7.873 3.867 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.776 -9.516 1.883 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.113 -10.068 2.872 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -3.806 -9.667 0.607 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -4.592 -8.585 1.654 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -3.296 -8.050 0.696 1.00 1.83 H new ATOM 703 N VAL A 44 -2.587 -3.409 1.240 1.00 0.12 N ATOM 704 CA VAL A 44 -3.740 -2.717 0.700 1.00 0.12 C ATOM 705 C VAL A 44 -4.340 -3.457 -0.494 1.00 0.12 C ATOM 706 O VAL A 44 -3.782 -4.445 -0.980 1.00 0.17 O ATOM 707 CB VAL A 44 -3.384 -1.277 0.273 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.121 -0.393 1.483 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.182 -1.282 -0.655 1.00 0.17 C ATOM 0 H VAL A 44 -1.884 -3.664 0.546 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.479 -2.683 1.500 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.238 -0.864 -0.263 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -2.873 0.615 1.150 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -4.012 -0.359 2.109 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.289 -0.801 2.057 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -1.944 -0.259 -0.947 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.327 -1.721 -0.141 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.411 -1.869 -1.544 1.00 0.17 H new ATOM 719 N GLU A 45 -5.482 -2.963 -0.948 1.00 0.13 N ATOM 720 CA GLU A 45 -6.210 -3.545 -2.066 1.00 0.16 C ATOM 721 C GLU A 45 -6.556 -2.476 -3.107 1.00 0.16 C ATOM 722 O GLU A 45 -7.150 -1.446 -2.776 1.00 0.18 O ATOM 723 CB GLU A 45 -7.492 -4.188 -1.527 1.00 0.27 C ATOM 724 CG GLU A 45 -8.209 -5.100 -2.506 1.00 0.40 C ATOM 725 CD GLU A 45 -9.270 -5.943 -1.825 1.00 0.77 C ATOM 726 OE1 GLU A 45 -9.719 -5.572 -0.718 1.00 1.35 O ATOM 727 OE2 GLU A 45 -9.655 -6.988 -2.388 1.00 0.93 O ATOM 0 H GLU A 45 -5.933 -2.140 -0.548 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.588 -4.295 -2.553 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.246 -4.761 -0.633 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.177 -3.397 -1.221 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -8.671 -4.499 -3.289 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.483 -5.753 -2.991 1.00 0.40 H new ATOM 734 N VAL A 46 -6.157 -2.712 -4.354 1.00 0.18 N ATOM 735 CA VAL A 46 -6.447 -1.788 -5.450 1.00 0.21 C ATOM 736 C VAL A 46 -7.191 -2.505 -6.545 1.00 0.24 C ATOM 737 O VAL A 46 -6.644 -3.433 -7.119 1.00 0.25 O ATOM 738 CB VAL A 46 -5.191 -1.197 -6.123 1.00 0.21 C ATOM 739 CG1 VAL A 46 -5.145 0.312 -5.973 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.926 -1.861 -5.615 1.00 0.26 C ATOM 0 H VAL A 46 -5.629 -3.539 -4.633 1.00 0.18 H new ATOM 0 HA VAL A 46 -7.022 -0.984 -4.991 1.00 0.21 H new ATOM 0 HB VAL A 46 -5.253 -1.410 -7.190 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -4.248 0.699 -6.458 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -6.027 0.751 -6.439 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -5.126 0.572 -4.915 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -3.060 -1.421 -6.110 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.844 -1.711 -4.538 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.964 -2.929 -5.831 1.00 0.26 H new ATOM 750 N ASN A 47 -8.416 -2.061 -6.807 1.00 0.31 N ATOM 751 CA ASN A 47 -9.307 -2.582 -7.859 1.00 0.40 C ATOM 752 C ASN A 47 -9.653 -4.059 -7.701 1.00 0.46 C ATOM 753 O ASN A 47 -10.825 -4.440 -7.636 1.00 0.94 O ATOM 754 CB ASN A 47 -8.758 -2.283 -9.276 1.00 0.46 C ATOM 755 CG ASN A 47 -7.481 -3.015 -9.695 1.00 0.92 C ATOM 756 OD1 ASN A 47 -7.525 -4.176 -10.099 1.00 1.69 O ATOM 757 ND2 ASN A 47 -6.339 -2.332 -9.654 1.00 0.88 N ATOM 0 H ASN A 47 -8.839 -1.299 -6.277 1.00 0.31 H new ATOM 0 HA ASN A 47 -10.245 -2.041 -7.734 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.538 -2.522 -9.999 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -8.573 -1.211 -9.349 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.471 -2.770 -9.962 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -6.332 -1.370 -9.314 1.00 0.88 H new ATOM 764 N ASP A 48 -8.632 -4.860 -7.644 1.00 0.33 N ATOM 765 CA ASP A 48 -8.763 -6.312 -7.515 1.00 0.32 C ATOM 766 C ASP A 48 -7.456 -6.939 -7.037 1.00 0.28 C ATOM 767 O ASP A 48 -7.406 -8.115 -6.684 1.00 0.33 O ATOM 768 CB ASP A 48 -9.145 -6.918 -8.876 1.00 0.38 C ATOM 769 CG ASP A 48 -9.380 -8.415 -8.829 1.00 0.47 C ATOM 770 OD1 ASP A 48 -10.335 -8.854 -8.157 1.00 0.62 O ATOM 771 OD2 ASP A 48 -8.617 -9.158 -9.482 1.00 0.52 O ATOM 0 H ASP A 48 -7.665 -4.537 -7.685 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.540 -6.521 -6.780 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -10.047 -6.428 -9.242 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.353 -6.705 -9.594 1.00 0.38 H new ATOM 776 N ARG A 49 -6.408 -6.136 -6.989 1.00 0.23 N ATOM 777 CA ARG A 49 -5.094 -6.620 -6.602 1.00 0.21 C ATOM 778 C ARG A 49 -4.811 -6.334 -5.137 1.00 0.19 C ATOM 779 O ARG A 49 -4.937 -5.198 -4.679 1.00 0.30 O ATOM 780 CB ARG A 49 -4.009 -5.973 -7.470 1.00 0.25 C ATOM 781 CG ARG A 49 -4.143 -6.251 -8.967 1.00 0.31 C ATOM 782 CD ARG A 49 -3.987 -7.729 -9.293 1.00 0.35 C ATOM 783 NE ARG A 49 -5.232 -8.479 -9.120 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.291 -9.722 -8.638 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.186 -10.329 -8.225 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.456 -10.346 -8.547 1.00 0.51 N ATOM 0 H ARG A 49 -6.441 -5.142 -7.214 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.082 -7.699 -6.753 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -4.029 -4.895 -7.311 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -3.034 -6.327 -7.134 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -5.117 -5.905 -9.313 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.390 -5.679 -9.510 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.643 -7.836 -10.322 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.216 -8.159 -8.653 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.106 -8.025 -9.383 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.289 -9.846 -8.276 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.233 -11.279 -7.857 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.311 -9.876 -8.846 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -6.498 -11.296 -8.178 1.00 0.51 H new ATOM 800 N GLN A 50 -4.439 -7.373 -4.410 1.00 0.15 N ATOM 801 CA GLN A 50 -4.107 -7.253 -3.005 1.00 0.14 C ATOM 802 C GLN A 50 -2.609 -7.418 -2.824 1.00 0.12 C ATOM 803 O GLN A 50 -1.995 -8.277 -3.456 1.00 0.18 O ATOM 804 CB GLN A 50 -4.830 -8.318 -2.180 1.00 0.18 C ATOM 805 CG GLN A 50 -6.320 -8.086 -2.024 1.00 0.24 C ATOM 806 CD GLN A 50 -6.936 -8.997 -0.981 1.00 0.38 C ATOM 807 OE1 GLN A 50 -7.928 -8.654 -0.342 1.00 1.21 O ATOM 808 NE2 GLN A 50 -6.332 -10.157 -0.784 1.00 1.19 N ATOM 0 H GLN A 50 -4.359 -8.321 -4.778 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.423 -6.268 -2.660 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.673 -9.290 -2.647 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.376 -8.363 -1.190 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.497 -7.047 -1.746 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.813 -8.248 -2.982 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -5.511 -10.404 -1.336 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -6.688 -10.804 -0.080 1.00 1.19 H new ATOM 817 N GLY A 51 -2.020 -6.597 -1.979 1.00 0.10 N ATOM 818 CA GLY A 51 -0.595 -6.692 -1.730 1.00 0.10 C ATOM 819 C GLY A 51 -0.078 -5.585 -0.851 1.00 0.09 C ATOM 820 O GLY A 51 -0.855 -4.804 -0.316 1.00 0.11 O ATOM 0 H GLY A 51 -2.499 -5.863 -1.457 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.376 -7.652 -1.263 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.063 -6.672 -2.681 1.00 0.10 H new ATOM 824 N PHE A 52 1.227 -5.525 -0.689 1.00 0.09 N ATOM 825 CA PHE A 52 1.846 -4.547 0.185 1.00 0.09 C ATOM 826 C PHE A 52 2.424 -3.345 -0.546 1.00 0.09 C ATOM 827 O PHE A 52 2.861 -3.436 -1.694 1.00 0.09 O ATOM 828 CB PHE A 52 2.954 -5.226 0.980 1.00 0.11 C ATOM 829 CG PHE A 52 2.444 -6.163 2.033 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.839 -7.361 1.680 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.570 -5.845 3.375 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.369 -8.225 2.651 1.00 0.19 C ATOM 833 CE2 PHE A 52 2.103 -6.704 4.350 1.00 0.16 C ATOM 834 CZ PHE A 52 1.501 -7.896 3.988 1.00 0.19 C ATOM 0 H PHE A 52 1.886 -6.148 -1.156 1.00 0.09 H new ATOM 0 HA PHE A 52 1.058 -4.165 0.835 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.597 -5.778 0.294 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.572 -4.463 1.452 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.734 -7.621 0.637 1.00 0.16 H new ATOM 0 HD2 PHE A 52 3.039 -4.915 3.662 1.00 0.14 H new ATOM 0 HE1 PHE A 52 0.900 -9.155 2.366 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.207 -6.446 5.393 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.134 -8.569 4.749 1.00 0.19 H new ATOM 844 N VAL A 53 2.390 -2.216 0.149 1.00 0.10 N ATOM 845 CA VAL A 53 2.939 -0.959 -0.335 1.00 0.10 C ATOM 846 C VAL A 53 3.602 -0.233 0.828 1.00 0.10 C ATOM 847 O VAL A 53 3.306 -0.523 1.991 1.00 0.10 O ATOM 848 CB VAL A 53 1.859 -0.031 -0.937 1.00 0.11 C ATOM 849 CG1 VAL A 53 1.123 -0.717 -2.066 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.885 0.434 0.138 1.00 0.11 C ATOM 0 H VAL A 53 1.974 -2.148 1.078 1.00 0.10 H new ATOM 0 HA VAL A 53 3.653 -1.196 -1.123 1.00 0.10 H new ATOM 0 HB VAL A 53 2.360 0.847 -1.346 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.369 -0.042 -2.472 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.830 -0.985 -2.851 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.639 -1.618 -1.690 1.00 0.12 H new ATOM 0 HG21 VAL A 53 0.134 1.086 -0.309 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.395 -0.432 0.584 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.428 0.981 0.909 1.00 0.11 H new ATOM 860 N PRO A 54 4.526 0.693 0.546 1.00 0.10 N ATOM 861 CA PRO A 54 5.200 1.469 1.586 1.00 0.11 C ATOM 862 C PRO A 54 4.203 2.255 2.431 1.00 0.10 C ATOM 863 O PRO A 54 3.382 2.999 1.896 1.00 0.10 O ATOM 864 CB PRO A 54 6.079 2.437 0.795 1.00 0.11 C ATOM 865 CG PRO A 54 6.289 1.767 -0.516 1.00 0.12 C ATOM 866 CD PRO A 54 5.007 1.042 -0.799 1.00 0.12 C ATOM 0 HA PRO A 54 5.754 0.835 2.278 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.592 3.405 0.672 1.00 0.11 H new ATOM 0 HB3 PRO A 54 7.026 2.619 1.304 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.511 2.493 -1.298 1.00 0.12 H new ATOM 0 HG3 PRO A 54 7.131 1.076 -0.474 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.295 1.672 -1.332 1.00 0.12 H new ATOM 0 HD3 PRO A 54 5.170 0.156 -1.413 1.00 0.12 H new ATOM 874 N ALA A 55 4.274 2.098 3.746 1.00 0.11 N ATOM 875 CA ALA A 55 3.373 2.810 4.646 1.00 0.11 C ATOM 876 C ALA A 55 3.625 4.311 4.565 1.00 0.12 C ATOM 877 O ALA A 55 2.757 5.122 4.886 1.00 0.16 O ATOM 878 CB ALA A 55 3.560 2.327 6.067 1.00 0.12 C ATOM 0 H ALA A 55 4.943 1.486 4.213 1.00 0.11 H new ATOM 0 HA ALA A 55 2.346 2.609 4.341 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.881 2.867 6.727 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.345 1.260 6.120 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.589 2.506 6.380 1.00 0.12 H new ATOM 884 N ALA A 56 4.825 4.668 4.123 1.00 0.12 N ATOM 885 CA ALA A 56 5.210 6.063 3.974 1.00 0.15 C ATOM 886 C ALA A 56 4.652 6.635 2.675 1.00 0.14 C ATOM 887 O ALA A 56 4.840 7.810 2.368 1.00 0.17 O ATOM 888 CB ALA A 56 6.725 6.197 3.996 1.00 0.17 C ATOM 0 H ALA A 56 5.552 4.003 3.860 1.00 0.12 H new ATOM 0 HA ALA A 56 4.795 6.627 4.809 1.00 0.15 H new ATOM 0 HB1 ALA A 56 6.999 7.246 3.884 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.110 5.821 4.944 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.153 5.620 3.176 1.00 0.17 H new ATOM 894 N TYR A 57 3.960 5.792 1.922 1.00 0.12 N ATOM 895 CA TYR A 57 3.375 6.199 0.647 1.00 0.12 C ATOM 896 C TYR A 57 1.867 6.276 0.754 1.00 0.12 C ATOM 897 O TYR A 57 1.183 6.566 -0.226 1.00 0.13 O ATOM 898 CB TYR A 57 3.730 5.197 -0.456 1.00 0.11 C ATOM 899 CG TYR A 57 5.097 5.392 -1.067 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.232 5.480 -0.274 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.251 5.483 -2.444 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.478 5.653 -0.832 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.498 5.654 -3.010 1.00 0.14 C ATOM 904 CZ TYR A 57 7.608 5.741 -2.198 1.00 0.14 C ATOM 905 OH TYR A 57 8.854 5.906 -2.755 1.00 0.17 O ATOM 0 H TYR A 57 3.788 4.818 2.171 1.00 0.12 H new ATOM 0 HA TYR A 57 3.780 7.180 0.398 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.670 4.189 -0.046 1.00 0.11 H new ATOM 0 HB3 TYR A 57 2.981 5.265 -1.245 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.136 5.412 0.800 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.382 5.419 -3.082 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.351 5.719 -0.199 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.603 5.719 -4.083 1.00 0.14 H new ATOM 0 HH TYR A 57 9.532 5.526 -2.158 1.00 0.17 H new ATOM 915 N VAL A 58 1.352 6.040 1.943 1.00 0.13 N ATOM 916 CA VAL A 58 -0.077 6.037 2.148 1.00 0.13 C ATOM 917 C VAL A 58 -0.451 6.767 3.443 1.00 0.16 C ATOM 918 O VAL A 58 0.327 6.796 4.398 1.00 0.19 O ATOM 919 CB VAL A 58 -0.579 4.576 2.148 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.316 4.224 3.418 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.442 4.293 0.932 1.00 0.12 C ATOM 0 H VAL A 58 1.903 5.848 2.780 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.563 6.577 1.336 1.00 0.13 H new ATOM 0 HB VAL A 58 0.305 3.940 2.100 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.649 3.187 3.370 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.651 4.352 4.272 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -2.181 4.878 3.530 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.781 3.257 0.959 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.306 4.958 0.936 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.860 4.461 0.026 1.00 0.12 H new ATOM 931 N LYS A 59 -1.633 7.371 3.454 1.00 0.16 N ATOM 932 CA LYS A 59 -2.115 8.113 4.617 1.00 0.21 C ATOM 933 C LYS A 59 -3.542 7.709 4.986 1.00 0.17 C ATOM 934 O LYS A 59 -4.401 7.593 4.110 1.00 0.16 O ATOM 935 CB LYS A 59 -2.075 9.618 4.326 1.00 0.28 C ATOM 936 CG LYS A 59 -2.721 10.483 5.400 1.00 0.25 C ATOM 937 CD LYS A 59 -3.449 11.673 4.798 1.00 0.43 C ATOM 938 CE LYS A 59 -4.906 11.349 4.499 1.00 0.29 C ATOM 939 NZ LYS A 59 -5.834 12.206 5.283 1.00 0.53 N ATOM 0 H LYS A 59 -2.281 7.362 2.666 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.462 7.877 5.457 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -1.036 9.925 4.205 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -2.575 9.806 3.376 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.422 9.882 5.979 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -1.956 10.836 6.092 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.398 12.517 5.486 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -2.948 11.979 3.880 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.098 11.485 3.435 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.099 10.301 4.727 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -6.817 11.956 5.052 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -5.669 12.058 6.299 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -5.667 13.205 5.047 1.00 0.53 H new ATOM 953 N LYS A 60 -3.772 7.484 6.281 1.00 0.18 N ATOM 954 CA LYS A 60 -5.104 7.129 6.794 1.00 0.18 C ATOM 955 C LYS A 60 -6.119 8.197 6.413 1.00 0.20 C ATOM 956 O LYS A 60 -5.953 9.370 6.752 1.00 0.25 O ATOM 957 CB LYS A 60 -5.126 7.025 8.338 1.00 0.20 C ATOM 958 CG LYS A 60 -5.232 5.626 8.938 1.00 0.59 C ATOM 959 CD LYS A 60 -4.086 4.737 8.543 1.00 0.19 C ATOM 960 CE LYS A 60 -3.796 3.692 9.629 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.026 2.989 10.085 1.00 0.84 N ATOM 0 H LYS A 60 -3.051 7.541 7.000 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.352 6.163 6.354 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.218 7.490 8.722 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -5.966 7.615 8.705 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.269 5.703 10.025 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.168 5.168 8.619 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.318 4.235 7.604 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.196 5.342 8.369 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.085 2.961 9.245 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -3.323 4.180 10.481 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -4.763 2.194 10.702 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -5.629 3.652 10.613 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -5.546 2.629 9.260 1.00 0.84 H new ATOM 975 N LEU A 61 -7.151 7.802 5.697 1.00 0.22 N ATOM 976 CA LEU A 61 -8.212 8.740 5.325 1.00 0.27 C ATOM 977 C LEU A 61 -9.265 8.784 6.425 1.00 0.42 C ATOM 978 O LEU A 61 -10.072 9.710 6.506 1.00 0.54 O ATOM 979 CB LEU A 61 -8.874 8.336 4.010 1.00 0.24 C ATOM 980 CG LEU A 61 -8.021 8.505 2.757 1.00 0.21 C ATOM 981 CD1 LEU A 61 -8.679 7.795 1.591 1.00 0.24 C ATOM 982 CD2 LEU A 61 -7.809 9.976 2.428 1.00 0.26 C ATOM 0 H LEU A 61 -7.286 6.849 5.359 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.762 9.725 5.196 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.175 7.291 4.083 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.785 8.923 3.888 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.043 8.062 2.945 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.067 7.918 0.698 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -8.778 6.734 1.820 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -9.667 8.222 1.416 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.197 10.064 1.530 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -8.774 10.453 2.258 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.304 10.466 3.260 1.00 0.26 H new ATOM 1081 N PRO B 6 11.530 0.439 3.105 1.00 0.27 N ATOM 1082 CA PRO B 6 10.857 0.707 1.835 1.00 0.25 C ATOM 1083 C PRO B 6 11.563 1.795 1.024 1.00 0.23 C ATOM 1084 O PRO B 6 12.306 2.608 1.581 1.00 0.29 O ATOM 1085 CB PRO B 6 9.469 1.175 2.275 1.00 0.38 C ATOM 1086 CG PRO B 6 9.687 1.805 3.605 1.00 0.50 C ATOM 1087 CD PRO B 6 10.830 1.060 4.246 1.00 0.44 C ATOM 0 HA PRO B 6 10.842 -0.165 1.181 1.00 0.25 H new ATOM 0 HB2 PRO B 6 9.047 1.886 1.564 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.772 0.340 2.342 1.00 0.38 H new ATOM 0 HG2 PRO B 6 9.924 2.864 3.499 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.788 1.739 4.218 1.00 0.50 H new ATOM 0 HD2 PRO B 6 11.485 1.733 4.799 1.00 0.44 H new ATOM 0 HD3 PRO B 6 10.473 0.310 4.952 1.00 0.44 H new ATOM 1095 N PRO B 7 11.348 1.813 -0.303 1.00 0.31 N ATOM 1096 CA PRO B 7 11.953 2.807 -1.197 1.00 0.38 C ATOM 1097 C PRO B 7 11.635 4.235 -0.766 1.00 0.30 C ATOM 1098 O PRO B 7 10.464 4.599 -0.623 1.00 0.32 O ATOM 1099 CB PRO B 7 11.324 2.509 -2.566 1.00 0.54 C ATOM 1100 CG PRO B 7 10.157 1.627 -2.282 1.00 0.61 C ATOM 1101 CD PRO B 7 10.507 0.862 -1.042 1.00 0.47 C ATOM 0 HA PRO B 7 13.041 2.738 -1.197 1.00 0.38 H new ATOM 0 HB2 PRO B 7 11.011 3.427 -3.063 1.00 0.54 H new ATOM 0 HB3 PRO B 7 12.037 2.016 -3.227 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.251 2.215 -2.135 1.00 0.61 H new ATOM 0 HG3 PRO B 7 9.967 0.952 -3.116 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.619 0.581 -0.475 1.00 0.47 H new ATOM 0 HD3 PRO B 7 11.043 -0.059 -1.272 1.00 0.47 H new