USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 420 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 Single : A 5 CYS SG : rot 180:sc= -0.964 USER MOD Single : A 6 CYS SG : rot -100:sc= -0.811 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN :FLIP amide:sc= -0.692 F(o=-1.8!,f=-0.69) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 23 LYS NZ :NH3+ -157:sc= -0.182 (180deg=-0.711) USER MOD Single : A 29 THR OG1 : rot 28:sc= 0.487 USER MOD Single : A 31 THR OG1 : rot -42:sc= 0.453 USER MOD Single : A 32 ASN :FLIP amide:sc= -0.413 F(o=-2.2!,f=-0.41) USER MOD Single : A 33 GLN : amide:sc= -0.657 X(o=-0.66,f=-0.34) USER MOD Single : A 37 ASN : amide:sc= -0.646 K(o=-0.65,f=-3.2!) USER MOD Single : A 39 TYR OH : rot 180:sc= -0.512 USER MOD Single : A 42 MET CE :methyl -161:sc= -0.156 (180deg=-0.674) USER MOD Single : A 44 HIS : no HD1:sc= -0.0786 X(o=-0.079,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -2.37 K(o=-2.4,f=-11!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N PRO A 4 11.799 -0.986 2.032 1.00 0.68 N ATOM 50 CA PRO A 4 11.132 -0.566 0.795 1.00 0.55 C ATOM 51 C PRO A 4 9.856 0.224 1.064 1.00 0.44 C ATOM 52 O PRO A 4 9.023 -0.182 1.876 1.00 0.44 O ATOM 53 CB PRO A 4 10.803 -1.888 0.096 1.00 0.70 C ATOM 54 CG PRO A 4 10.753 -2.897 1.190 1.00 0.93 C ATOM 55 CD PRO A 4 11.763 -2.450 2.209 1.00 0.81 C ATOM 0 HA PRO A 4 11.760 0.099 0.202 1.00 0.55 H new ATOM 0 HB2 PRO A 4 9.851 -1.830 -0.432 1.00 0.70 H new ATOM 0 HB3 PRO A 4 11.562 -2.144 -0.643 1.00 0.70 H new ATOM 0 HG2 PRO A 4 9.756 -2.951 1.626 1.00 0.93 H new ATOM 0 HG3 PRO A 4 10.991 -3.892 0.815 1.00 0.93 H new ATOM 0 HD2 PRO A 4 11.463 -2.726 3.220 1.00 0.81 H new ATOM 0 HD3 PRO A 4 12.740 -2.901 2.032 1.00 0.81 H new ATOM 63 N CYS A 5 9.708 1.353 0.377 1.00 0.39 N ATOM 64 CA CYS A 5 8.532 2.200 0.542 1.00 0.35 C ATOM 65 C CYS A 5 7.792 2.363 -0.780 1.00 0.30 C ATOM 66 O CYS A 5 8.207 1.822 -1.806 1.00 0.41 O ATOM 67 CB CYS A 5 8.937 3.570 1.089 1.00 0.46 C ATOM 68 SG CYS A 5 10.096 4.473 0.036 1.00 1.34 S ATOM 0 H CYS A 5 10.388 1.702 -0.299 1.00 0.39 H new ATOM 0 HA CYS A 5 7.863 1.718 1.254 1.00 0.35 H new ATOM 0 HB2 CYS A 5 8.040 4.174 1.225 1.00 0.46 H new ATOM 0 HB3 CYS A 5 9.385 3.438 2.074 1.00 0.46 H new ATOM 0 HG CYS A 5 10.376 5.619 0.582 1.00 1.34 H new ATOM 74 N CYS A 6 6.694 3.112 -0.751 1.00 0.26 N ATOM 75 CA CYS A 6 5.895 3.344 -1.948 1.00 0.21 C ATOM 76 C CYS A 6 4.962 4.530 -1.758 1.00 0.21 C ATOM 77 O CYS A 6 4.878 5.102 -0.672 1.00 0.25 O ATOM 78 CB CYS A 6 5.083 2.104 -2.311 1.00 0.22 C ATOM 79 SG CYS A 6 3.658 1.811 -1.236 1.00 0.27 S ATOM 0 H CYS A 6 6.338 3.568 0.089 1.00 0.26 H new ATOM 0 HA CYS A 6 6.583 3.565 -2.764 1.00 0.21 H new ATOM 0 HB2 CYS A 6 4.735 2.200 -3.339 1.00 0.22 H new ATOM 0 HB3 CYS A 6 5.736 1.232 -2.275 1.00 0.22 H new ATOM 0 HG CYS A 6 3.956 0.899 -0.359 1.00 0.27 H new ATOM 85 N ARG A 7 4.266 4.895 -2.825 1.00 0.19 N ATOM 86 CA ARG A 7 3.339 6.023 -2.784 1.00 0.22 C ATOM 87 C ARG A 7 2.088 5.743 -3.612 1.00 0.21 C ATOM 88 O ARG A 7 2.173 5.266 -4.743 1.00 0.25 O ATOM 89 CB ARG A 7 4.026 7.290 -3.292 1.00 0.25 C ATOM 90 CG ARG A 7 4.581 7.158 -4.700 1.00 0.96 C ATOM 91 CD ARG A 7 5.275 8.432 -5.149 1.00 0.93 C ATOM 92 NE ARG A 7 4.351 9.559 -5.234 1.00 1.74 N ATOM 93 CZ ARG A 7 4.725 10.796 -5.547 1.00 2.01 C ATOM 94 NH1 ARG A 7 6.000 11.065 -5.792 1.00 1.44 N ATOM 95 NH2 ARG A 7 3.824 11.766 -5.614 1.00 3.13 N ATOM 0 H ARG A 7 4.324 4.429 -3.730 1.00 0.19 H new ATOM 0 HA ARG A 7 3.035 6.168 -1.747 1.00 0.22 H new ATOM 0 HB2 ARG A 7 3.313 8.115 -3.267 1.00 0.25 H new ATOM 0 HB3 ARG A 7 4.838 7.550 -2.613 1.00 0.25 H new ATOM 0 HG2 ARG A 7 5.285 6.327 -4.738 1.00 0.96 H new ATOM 0 HG3 ARG A 7 3.771 6.921 -5.390 1.00 0.96 H new ATOM 0 HD2 ARG A 7 6.077 8.673 -4.451 1.00 0.93 H new ATOM 0 HD3 ARG A 7 5.738 8.269 -6.122 1.00 0.93 H new ATOM 0 HE ARG A 7 3.364 9.388 -5.043 1.00 1.74 H new ATOM 0 HH11 ARG A 7 6.697 10.322 -5.741 1.00 1.44 H new ATOM 0 HH12 ARG A 7 6.284 12.015 -6.032 1.00 1.44 H new ATOM 0 HH21 ARG A 7 2.842 11.564 -5.425 1.00 3.13 H new ATOM 0 HH22 ARG A 7 4.113 12.714 -5.854 1.00 3.13 H new ATOM 109 N GLY A 8 0.926 6.051 -3.042 1.00 0.21 N ATOM 110 CA GLY A 8 -0.327 5.827 -3.740 1.00 0.22 C ATOM 111 C GLY A 8 -0.595 6.871 -4.806 1.00 0.19 C ATOM 112 O GLY A 8 -0.348 8.059 -4.597 1.00 0.27 O ATOM 0 H GLY A 8 0.830 6.452 -2.109 1.00 0.21 H new ATOM 0 HA2 GLY A 8 -0.311 4.839 -4.200 1.00 0.22 H new ATOM 0 HA3 GLY A 8 -1.145 5.830 -3.020 1.00 0.22 H new ATOM 116 N LEU A 9 -1.104 6.426 -5.952 1.00 0.25 N ATOM 117 CA LEU A 9 -1.408 7.327 -7.060 1.00 0.31 C ATOM 118 C LEU A 9 -2.884 7.706 -7.063 1.00 0.30 C ATOM 119 O LEU A 9 -3.253 8.810 -7.462 1.00 0.39 O ATOM 120 CB LEU A 9 -1.031 6.681 -8.398 1.00 0.43 C ATOM 121 CG LEU A 9 0.467 6.643 -8.722 1.00 0.60 C ATOM 122 CD1 LEU A 9 1.038 8.052 -8.799 1.00 1.34 C ATOM 123 CD2 LEU A 9 1.224 5.816 -7.692 1.00 0.86 C ATOM 0 H LEU A 9 -1.315 5.445 -6.138 1.00 0.25 H new ATOM 0 HA LEU A 9 -0.818 8.234 -6.927 1.00 0.31 H new ATOM 0 HB2 LEU A 9 -1.411 5.660 -8.407 1.00 0.43 H new ATOM 0 HB3 LEU A 9 -1.543 7.218 -9.196 1.00 0.43 H new ATOM 0 HG LEU A 9 0.589 6.169 -9.696 1.00 0.60 H new ATOM 0 HD11 LEU A 9 2.102 8.001 -9.030 1.00 1.34 H new ATOM 0 HD12 LEU A 9 0.523 8.611 -9.581 1.00 1.34 H new ATOM 0 HD13 LEU A 9 0.898 8.554 -7.842 1.00 1.34 H new ATOM 0 HD21 LEU A 9 2.285 5.804 -7.943 1.00 0.86 H new ATOM 0 HD22 LEU A 9 1.090 6.255 -6.703 1.00 0.86 H new ATOM 0 HD23 LEU A 9 0.840 4.796 -7.691 1.00 0.86 H new ATOM 135 N TYR A 10 -3.722 6.779 -6.613 1.00 0.31 N ATOM 136 CA TYR A 10 -5.162 7.006 -6.559 1.00 0.44 C ATOM 137 C TYR A 10 -5.684 6.823 -5.139 1.00 0.35 C ATOM 138 O TYR A 10 -5.180 5.993 -4.383 1.00 0.34 O ATOM 139 CB TYR A 10 -5.890 6.056 -7.505 1.00 0.64 C ATOM 140 CG TYR A 10 -5.337 6.056 -8.913 1.00 0.81 C ATOM 141 CD1 TYR A 10 -4.311 5.194 -9.278 1.00 0.76 C ATOM 142 CD2 TYR A 10 -5.842 6.920 -9.876 1.00 1.72 C ATOM 143 CE1 TYR A 10 -3.803 5.193 -10.564 1.00 1.48 C ATOM 144 CE2 TYR A 10 -5.340 6.925 -11.164 1.00 2.56 C ATOM 145 CZ TYR A 10 -4.319 6.049 -11.502 1.00 2.42 C ATOM 146 OH TYR A 10 -3.819 6.065 -12.783 1.00 3.28 O ATOM 0 H TYR A 10 -3.428 5.861 -6.279 1.00 0.31 H new ATOM 0 HA TYR A 10 -5.353 8.032 -6.873 1.00 0.44 H new ATOM 0 HB2 TYR A 10 -5.835 5.044 -7.103 1.00 0.64 H new ATOM 0 HB3 TYR A 10 -6.945 6.329 -7.539 1.00 0.64 H new ATOM 0 HD1 TYR A 10 -3.903 4.513 -8.545 1.00 0.76 H new ATOM 0 HD2 TYR A 10 -6.640 7.599 -9.614 1.00 1.72 H new ATOM 0 HE1 TYR A 10 -3.001 4.519 -10.829 1.00 1.48 H new ATOM 0 HE2 TYR A 10 -5.740 7.606 -11.901 1.00 2.56 H new ATOM 0 HH TYR A 10 -4.302 6.731 -13.315 1.00 3.28 H new ATOM 156 N ASP A 11 -6.700 7.603 -4.785 1.00 0.38 N ATOM 157 CA ASP A 11 -7.286 7.534 -3.456 1.00 0.36 C ATOM 158 C ASP A 11 -8.191 6.323 -3.296 1.00 0.41 C ATOM 159 O ASP A 11 -8.558 5.663 -4.269 1.00 0.53 O ATOM 160 CB ASP A 11 -8.076 8.802 -3.156 1.00 0.42 C ATOM 161 CG ASP A 11 -9.022 9.178 -4.279 1.00 1.23 C ATOM 162 OD1 ASP A 11 -8.568 9.821 -5.248 1.00 2.01 O ATOM 163 OD2 ASP A 11 -10.218 8.829 -4.191 1.00 1.59 O ATOM 0 H ASP A 11 -7.133 8.290 -5.402 1.00 0.38 H new ATOM 0 HA ASP A 11 -6.463 7.438 -2.748 1.00 0.36 H new ATOM 0 HB2 ASP A 11 -8.646 8.662 -2.237 1.00 0.42 H new ATOM 0 HB3 ASP A 11 -7.383 9.624 -2.979 1.00 0.42 H new ATOM 168 N PHE A 12 -8.545 6.049 -2.049 1.00 0.42 N ATOM 169 CA PHE A 12 -9.407 4.923 -1.716 1.00 0.51 C ATOM 170 C PHE A 12 -9.947 5.051 -0.298 1.00 0.54 C ATOM 171 O PHE A 12 -9.179 5.089 0.666 1.00 0.52 O ATOM 172 CB PHE A 12 -8.656 3.604 -1.858 1.00 0.59 C ATOM 173 CG PHE A 12 -9.347 2.617 -2.755 1.00 0.76 C ATOM 174 CD1 PHE A 12 -10.357 1.804 -2.265 1.00 0.97 C ATOM 175 CD2 PHE A 12 -8.989 2.502 -4.090 1.00 0.93 C ATOM 176 CE1 PHE A 12 -10.998 0.897 -3.086 1.00 1.19 C ATOM 177 CE2 PHE A 12 -9.627 1.597 -4.916 1.00 1.18 C ATOM 178 CZ PHE A 12 -10.632 0.793 -4.414 1.00 1.27 C ATOM 0 H PHE A 12 -8.245 6.597 -1.243 1.00 0.42 H new ATOM 0 HA PHE A 12 -10.244 4.932 -2.415 1.00 0.51 H new ATOM 0 HB2 PHE A 12 -7.658 3.803 -2.250 1.00 0.59 H new ATOM 0 HB3 PHE A 12 -8.528 3.159 -0.871 1.00 0.59 H new ATOM 0 HD1 PHE A 12 -10.647 1.881 -1.227 1.00 0.97 H new ATOM 0 HD2 PHE A 12 -8.203 3.127 -4.488 1.00 0.93 H new ATOM 0 HE1 PHE A 12 -11.784 0.270 -2.691 1.00 1.19 H new ATOM 0 HE2 PHE A 12 -9.340 1.518 -5.954 1.00 1.18 H new ATOM 0 HZ PHE A 12 -11.131 0.084 -5.059 1.00 1.27 H new ATOM 188 N GLU A 13 -11.269 5.119 -0.176 1.00 0.64 N ATOM 189 CA GLU A 13 -11.911 5.232 1.127 1.00 0.72 C ATOM 190 C GLU A 13 -12.028 3.855 1.782 1.00 0.82 C ATOM 191 O GLU A 13 -12.525 2.914 1.163 1.00 0.96 O ATOM 192 CB GLU A 13 -13.297 5.864 0.985 1.00 0.79 C ATOM 193 CG GLU A 13 -13.262 7.302 0.491 1.00 1.74 C ATOM 194 CD GLU A 13 -12.517 8.225 1.435 1.00 2.24 C ATOM 195 OE1 GLU A 13 -13.155 8.773 2.357 1.00 2.40 O ATOM 196 OE2 GLU A 13 -11.293 8.399 1.251 1.00 3.00 O ATOM 0 H GLU A 13 -11.916 5.098 -0.964 1.00 0.64 H new ATOM 0 HA GLU A 13 -11.297 5.872 1.760 1.00 0.72 H new ATOM 0 HB2 GLU A 13 -13.891 5.266 0.294 1.00 0.79 H new ATOM 0 HB3 GLU A 13 -13.802 5.832 1.950 1.00 0.79 H new ATOM 0 HG2 GLU A 13 -12.789 7.334 -0.491 1.00 1.74 H new ATOM 0 HG3 GLU A 13 -14.282 7.664 0.365 1.00 1.74 H new ATOM 203 N PRO A 14 -11.571 3.713 3.041 1.00 0.93 N ATOM 204 CA PRO A 14 -11.625 2.433 3.755 1.00 1.06 C ATOM 205 C PRO A 14 -13.049 1.899 3.890 1.00 1.01 C ATOM 206 O PRO A 14 -13.953 2.615 4.319 1.00 1.06 O ATOM 207 CB PRO A 14 -11.049 2.755 5.138 1.00 1.30 C ATOM 208 CG PRO A 14 -10.274 4.013 4.956 1.00 1.26 C ATOM 209 CD PRO A 14 -10.973 4.777 3.868 1.00 1.10 C ATOM 0 HA PRO A 14 -11.075 1.658 3.222 1.00 1.06 H new ATOM 0 HB2 PRO A 14 -11.842 2.884 5.874 1.00 1.30 H new ATOM 0 HB3 PRO A 14 -10.410 1.948 5.496 1.00 1.30 H new ATOM 0 HG2 PRO A 14 -10.244 4.590 5.880 1.00 1.26 H new ATOM 0 HG3 PRO A 14 -9.241 3.799 4.681 1.00 1.26 H new ATOM 0 HD2 PRO A 14 -11.731 5.448 4.271 1.00 1.10 H new ATOM 0 HD3 PRO A 14 -10.277 5.389 3.295 1.00 1.10 H new ATOM 217 N GLU A 15 -13.236 0.635 3.523 1.00 1.07 N ATOM 218 CA GLU A 15 -14.545 -0.003 3.606 1.00 1.17 C ATOM 219 C GLU A 15 -14.399 -1.507 3.816 1.00 1.04 C ATOM 220 O GLU A 15 -15.200 -2.126 4.516 1.00 1.11 O ATOM 221 CB GLU A 15 -15.358 0.276 2.341 1.00 1.48 C ATOM 222 CG GLU A 15 -14.673 -0.181 1.063 1.00 2.05 C ATOM 223 CD GLU A 15 -15.464 0.174 -0.181 1.00 2.59 C ATOM 224 OE1 GLU A 15 -16.361 -0.610 -0.558 1.00 3.06 O ATOM 225 OE2 GLU A 15 -15.187 1.236 -0.779 1.00 3.05 O ATOM 0 H GLU A 15 -12.496 0.031 3.165 1.00 1.07 H new ATOM 0 HA GLU A 15 -15.074 0.417 4.462 1.00 1.17 H new ATOM 0 HB2 GLU A 15 -16.324 -0.222 2.423 1.00 1.48 H new ATOM 0 HB3 GLU A 15 -15.555 1.346 2.275 1.00 1.48 H new ATOM 0 HG2 GLU A 15 -13.684 0.274 1.002 1.00 2.05 H new ATOM 0 HG3 GLU A 15 -14.526 -1.260 1.100 1.00 2.05 H new ATOM 232 N ASN A 16 -13.371 -2.087 3.202 1.00 0.98 N ATOM 233 CA ASN A 16 -13.111 -3.511 3.317 1.00 0.98 C ATOM 234 C ASN A 16 -12.178 -3.798 4.491 1.00 0.78 C ATOM 235 O ASN A 16 -11.193 -3.090 4.700 1.00 0.62 O ATOM 236 CB ASN A 16 -12.493 -4.026 2.021 1.00 1.19 C ATOM 237 CG ASN A 16 -13.516 -4.189 0.914 1.00 1.44 C ATOM 238 OD1 ASN A 16 -13.687 -3.147 0.107 1.00 1.84 O flip ATOM 239 ND2 ASN A 16 -14.141 -5.241 0.780 1.00 2.12 N flip ATOM 0 H ASN A 16 -12.703 -1.585 2.617 1.00 0.98 H new ATOM 0 HA ASN A 16 -14.055 -4.024 3.497 1.00 0.98 H new ATOM 0 HB2 ASN A 16 -11.715 -3.336 1.694 1.00 1.19 H new ATOM 0 HB3 ASN A 16 -12.010 -4.985 2.209 1.00 1.19 H new ATOM 0 HD21 ASN A 16 -13.978 -6.016 1.423 1.00 2.12 H new ATOM 0 HD22 ASN A 16 -14.822 -5.337 0.026 1.00 2.12 H new ATOM 246 N GLN A 17 -12.496 -4.840 5.252 1.00 0.91 N ATOM 247 CA GLN A 17 -11.687 -5.220 6.404 1.00 0.84 C ATOM 248 C GLN A 17 -10.383 -5.879 5.963 1.00 0.67 C ATOM 249 O GLN A 17 -10.394 -6.894 5.267 1.00 0.73 O ATOM 250 CB GLN A 17 -12.472 -6.170 7.312 1.00 1.09 C ATOM 251 CG GLN A 17 -11.687 -6.641 8.526 1.00 1.42 C ATOM 252 CD GLN A 17 -12.509 -7.523 9.445 1.00 1.74 C ATOM 253 OE1 GLN A 17 -13.416 -8.226 9.001 1.00 2.13 O ATOM 254 NE2 GLN A 17 -12.194 -7.489 10.735 1.00 2.27 N ATOM 0 H GLN A 17 -13.308 -5.436 5.092 1.00 0.91 H new ATOM 0 HA GLN A 17 -11.443 -4.315 6.960 1.00 0.84 H new ATOM 0 HB2 GLN A 17 -13.380 -5.670 7.649 1.00 1.09 H new ATOM 0 HB3 GLN A 17 -12.783 -7.039 6.732 1.00 1.09 H new ATOM 0 HG2 GLN A 17 -10.806 -7.190 8.194 1.00 1.42 H new ATOM 0 HG3 GLN A 17 -11.331 -5.774 9.083 1.00 1.42 H new ATOM 0 HE21 GLN A 17 -11.434 -6.891 11.059 1.00 2.27 H new ATOM 0 HE22 GLN A 17 -12.712 -8.061 11.402 1.00 2.27 H new ATOM 263 N GLY A 18 -9.263 -5.292 6.374 1.00 0.54 N ATOM 264 CA GLY A 18 -7.965 -5.834 6.016 1.00 0.44 C ATOM 265 C GLY A 18 -7.235 -4.977 5.001 1.00 0.35 C ATOM 266 O GLY A 18 -6.005 -4.971 4.954 1.00 0.32 O ATOM 0 H GLY A 18 -9.231 -4.450 6.949 1.00 0.54 H new ATOM 0 HA2 GLY A 18 -7.354 -5.927 6.914 1.00 0.44 H new ATOM 0 HA3 GLY A 18 -8.094 -6.838 5.613 1.00 0.44 H new ATOM 270 N GLU A 19 -7.995 -4.249 4.189 1.00 0.39 N ATOM 271 CA GLU A 19 -7.416 -3.384 3.166 1.00 0.34 C ATOM 272 C GLU A 19 -6.966 -2.058 3.772 1.00 0.32 C ATOM 273 O GLU A 19 -7.298 -1.743 4.915 1.00 0.38 O ATOM 274 CB GLU A 19 -8.433 -3.127 2.053 1.00 0.38 C ATOM 275 CG GLU A 19 -7.816 -2.591 0.770 1.00 1.20 C ATOM 276 CD GLU A 19 -8.852 -2.322 -0.304 1.00 1.19 C ATOM 277 OE1 GLU A 19 -9.420 -1.209 -0.315 1.00 1.51 O ATOM 278 OE2 GLU A 19 -9.094 -3.222 -1.135 1.00 1.06 O ATOM 0 H GLU A 19 -9.015 -4.241 4.219 1.00 0.39 H new ATOM 0 HA GLU A 19 -6.546 -3.888 2.746 1.00 0.34 H new ATOM 0 HB2 GLU A 19 -8.958 -4.056 1.832 1.00 0.38 H new ATOM 0 HB3 GLU A 19 -9.178 -2.417 2.411 1.00 0.38 H new ATOM 0 HG2 GLU A 19 -7.275 -1.670 0.988 1.00 1.20 H new ATOM 0 HG3 GLU A 19 -7.086 -3.308 0.395 1.00 1.20 H new ATOM 285 N LEU A 20 -6.208 -1.287 2.999 1.00 0.29 N ATOM 286 CA LEU A 20 -5.712 0.007 3.459 1.00 0.32 C ATOM 287 C LEU A 20 -6.277 1.140 2.606 1.00 0.34 C ATOM 288 O LEU A 20 -6.264 1.068 1.376 1.00 0.44 O ATOM 289 CB LEU A 20 -4.182 0.029 3.413 1.00 0.42 C ATOM 290 CG LEU A 20 -3.527 1.250 4.065 1.00 0.65 C ATOM 291 CD1 LEU A 20 -3.773 1.253 5.566 1.00 1.20 C ATOM 292 CD2 LEU A 20 -2.036 1.272 3.768 1.00 0.86 C ATOM 0 H LEU A 20 -5.923 -1.535 2.051 1.00 0.29 H new ATOM 0 HA LEU A 20 -6.042 0.155 4.487 1.00 0.32 H new ATOM 0 HB2 LEU A 20 -3.807 -0.869 3.903 1.00 0.42 H new ATOM 0 HB3 LEU A 20 -3.865 -0.020 2.371 1.00 0.42 H new ATOM 0 HG LEU A 20 -3.977 2.149 3.644 1.00 0.65 H new ATOM 0 HD11 LEU A 20 -3.300 2.128 6.011 1.00 1.20 H new ATOM 0 HD12 LEU A 20 -4.845 1.283 5.759 1.00 1.20 H new ATOM 0 HD13 LEU A 20 -3.351 0.350 6.006 1.00 1.20 H new ATOM 0 HD21 LEU A 20 -1.584 2.146 4.238 1.00 0.86 H new ATOM 0 HD22 LEU A 20 -1.573 0.368 4.163 1.00 0.86 H new ATOM 0 HD23 LEU A 20 -1.880 1.319 2.690 1.00 0.86 H new ATOM 304 N GLY A 21 -6.773 2.183 3.265 1.00 0.37 N ATOM 305 CA GLY A 21 -7.338 3.313 2.547 1.00 0.44 C ATOM 306 C GLY A 21 -6.566 4.599 2.777 1.00 0.57 C ATOM 307 O GLY A 21 -6.107 4.865 3.888 1.00 0.85 O ATOM 0 H GLY A 21 -6.794 2.266 4.281 1.00 0.37 H new ATOM 0 HA2 GLY A 21 -7.353 3.089 1.480 1.00 0.44 H new ATOM 0 HA3 GLY A 21 -8.373 3.455 2.858 1.00 0.44 H new ATOM 311 N PHE A 22 -6.433 5.398 1.721 1.00 0.49 N ATOM 312 CA PHE A 22 -5.711 6.668 1.793 1.00 0.74 C ATOM 313 C PHE A 22 -5.822 7.420 0.469 1.00 0.56 C ATOM 314 O PHE A 22 -6.509 6.972 -0.448 1.00 0.55 O ATOM 315 CB PHE A 22 -4.239 6.432 2.138 1.00 1.01 C ATOM 316 CG PHE A 22 -3.791 7.154 3.378 1.00 1.93 C ATOM 317 CD1 PHE A 22 -3.559 8.520 3.353 1.00 2.61 C ATOM 318 CD2 PHE A 22 -3.597 6.467 4.567 1.00 2.34 C ATOM 319 CE1 PHE A 22 -3.144 9.188 4.490 1.00 3.68 C ATOM 320 CE2 PHE A 22 -3.183 7.130 5.707 1.00 3.41 C ATOM 321 CZ PHE A 22 -2.967 8.488 5.674 1.00 4.08 C ATOM 0 H PHE A 22 -6.818 5.188 0.800 1.00 0.49 H new ATOM 0 HA PHE A 22 -6.162 7.272 2.580 1.00 0.74 H new ATOM 0 HB2 PHE A 22 -4.072 5.363 2.269 1.00 1.01 H new ATOM 0 HB3 PHE A 22 -3.621 6.751 1.298 1.00 1.01 H new ATOM 0 HD1 PHE A 22 -3.704 9.069 2.434 1.00 2.61 H new ATOM 0 HD2 PHE A 22 -3.771 5.402 4.603 1.00 2.34 H new ATOM 0 HE1 PHE A 22 -2.958 10.251 4.456 1.00 3.68 H new ATOM 0 HE2 PHE A 22 -3.029 6.581 6.624 1.00 3.41 H new ATOM 0 HZ PHE A 22 -2.660 9.009 6.569 1.00 4.08 H new ATOM 331 N LYS A 23 -5.142 8.560 0.368 1.00 0.51 N ATOM 332 CA LYS A 23 -5.184 9.359 -0.852 1.00 0.40 C ATOM 333 C LYS A 23 -3.808 9.506 -1.486 1.00 0.29 C ATOM 334 O LYS A 23 -2.790 9.158 -0.890 1.00 0.41 O ATOM 335 CB LYS A 23 -5.770 10.741 -0.587 1.00 0.56 C ATOM 336 CG LYS A 23 -5.314 11.346 0.724 1.00 0.70 C ATOM 337 CD LYS A 23 -6.192 10.890 1.875 1.00 1.32 C ATOM 338 CE LYS A 23 -7.547 11.579 1.853 1.00 2.12 C ATOM 339 NZ LYS A 23 -7.417 13.061 1.916 1.00 2.84 N ATOM 0 H LYS A 23 -4.560 8.948 1.110 1.00 0.51 H new ATOM 0 HA LYS A 23 -5.828 8.824 -1.549 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -5.492 11.408 -1.403 1.00 0.56 H new ATOM 0 HB3 LYS A 23 -6.858 10.673 -0.588 1.00 0.56 H new ATOM 0 HG2 LYS A 23 -4.280 11.062 0.918 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -5.338 12.433 0.653 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -6.331 9.810 1.821 1.00 1.32 H new ATOM 0 HD3 LYS A 23 -5.692 11.100 2.820 1.00 1.32 H new ATOM 0 HE2 LYS A 23 -8.082 11.300 0.945 1.00 2.12 H new ATOM 0 HE3 LYS A 23 -8.145 11.231 2.695 1.00 2.12 H new ATOM 0 HZ1 LYS A 23 -8.299 13.472 2.284 1.00 2.84 H new ATOM 0 HZ2 LYS A 23 -6.628 13.314 2.545 1.00 2.84 H new ATOM 0 HZ3 LYS A 23 -7.233 13.434 0.963 1.00 2.84 H new ATOM 353 N GLU A 24 -3.801 10.036 -2.702 1.00 0.33 N ATOM 354 CA GLU A 24 -2.574 10.256 -3.453 1.00 0.34 C ATOM 355 C GLU A 24 -1.523 10.962 -2.604 1.00 0.26 C ATOM 356 O GLU A 24 -1.848 11.743 -1.710 1.00 0.30 O ATOM 357 CB GLU A 24 -2.876 11.095 -4.690 1.00 0.47 C ATOM 358 CG GLU A 24 -3.438 12.458 -4.345 1.00 0.51 C ATOM 359 CD GLU A 24 -4.347 13.010 -5.425 1.00 1.29 C ATOM 360 OE1 GLU A 24 -5.562 12.719 -5.386 1.00 2.24 O ATOM 361 OE2 GLU A 24 -3.844 13.733 -6.312 1.00 1.26 O ATOM 0 H GLU A 24 -4.646 10.325 -3.195 1.00 0.33 H new ATOM 0 HA GLU A 24 -2.178 9.284 -3.748 1.00 0.34 H new ATOM 0 HB2 GLU A 24 -1.963 11.219 -5.272 1.00 0.47 H new ATOM 0 HB3 GLU A 24 -3.587 10.562 -5.322 1.00 0.47 H new ATOM 0 HG2 GLU A 24 -3.993 12.391 -3.409 1.00 0.51 H new ATOM 0 HG3 GLU A 24 -2.615 13.153 -4.179 1.00 0.51 H new ATOM 368 N GLY A 25 -0.263 10.670 -2.890 1.00 0.25 N ATOM 369 CA GLY A 25 0.832 11.281 -2.159 1.00 0.28 C ATOM 370 C GLY A 25 1.123 10.591 -0.841 1.00 0.29 C ATOM 371 O GLY A 25 2.095 10.925 -0.163 1.00 0.37 O ATOM 0 H GLY A 25 0.024 10.017 -3.619 1.00 0.25 H new ATOM 0 HA2 GLY A 25 1.729 11.263 -2.778 1.00 0.28 H new ATOM 0 HA3 GLY A 25 0.596 12.328 -1.970 1.00 0.28 H new ATOM 375 N ASP A 26 0.286 9.626 -0.474 1.00 0.25 N ATOM 376 CA ASP A 26 0.469 8.898 0.776 1.00 0.28 C ATOM 377 C ASP A 26 1.635 7.918 0.676 1.00 0.24 C ATOM 378 O ASP A 26 1.669 7.065 -0.211 1.00 0.35 O ATOM 379 CB ASP A 26 -0.813 8.151 1.149 1.00 0.32 C ATOM 380 CG ASP A 26 -1.090 6.974 0.233 1.00 1.29 C ATOM 381 OD1 ASP A 26 -1.117 7.174 -0.999 1.00 2.30 O ATOM 382 OD2 ASP A 26 -1.281 5.853 0.750 1.00 1.39 O ATOM 0 H ASP A 26 -0.522 9.331 -1.022 1.00 0.25 H new ATOM 0 HA ASP A 26 0.698 9.623 1.557 1.00 0.28 H new ATOM 0 HB2 ASP A 26 -0.737 7.797 2.177 1.00 0.32 H new ATOM 0 HB3 ASP A 26 -1.655 8.842 1.112 1.00 0.32 H new ATOM 387 N ILE A 27 2.591 8.052 1.589 1.00 0.25 N ATOM 388 CA ILE A 27 3.754 7.174 1.611 1.00 0.24 C ATOM 389 C ILE A 27 3.515 5.985 2.533 1.00 0.23 C ATOM 390 O ILE A 27 3.186 6.154 3.707 1.00 0.32 O ATOM 391 CB ILE A 27 5.020 7.928 2.070 1.00 0.31 C ATOM 392 CG1 ILE A 27 5.278 9.133 1.162 1.00 0.37 C ATOM 393 CG2 ILE A 27 6.223 6.993 2.073 1.00 0.33 C ATOM 394 CD1 ILE A 27 6.392 10.035 1.650 1.00 1.09 C ATOM 0 H ILE A 27 2.583 8.760 2.323 1.00 0.25 H new ATOM 0 HA ILE A 27 3.908 6.818 0.593 1.00 0.24 H new ATOM 0 HB ILE A 27 4.862 8.288 3.087 1.00 0.31 H new ATOM 0 HG12 ILE A 27 5.523 8.777 0.161 1.00 0.37 H new ATOM 0 HG13 ILE A 27 4.361 9.716 1.077 1.00 0.37 H new ATOM 0 HG21 ILE A 27 7.108 7.540 2.399 1.00 0.33 H new ATOM 0 HG22 ILE A 27 6.037 6.163 2.755 1.00 0.33 H new ATOM 0 HG23 ILE A 27 6.386 6.606 1.067 1.00 0.33 H new ATOM 0 HD11 ILE A 27 6.517 10.866 0.956 1.00 1.09 H new ATOM 0 HD12 ILE A 27 6.141 10.421 2.638 1.00 1.09 H new ATOM 0 HD13 ILE A 27 7.321 9.468 1.707 1.00 1.09 H new ATOM 406 N ILE A 28 3.682 4.783 1.995 1.00 0.23 N ATOM 407 CA ILE A 28 3.476 3.565 2.768 1.00 0.26 C ATOM 408 C ILE A 28 4.715 2.679 2.750 1.00 0.22 C ATOM 409 O ILE A 28 5.331 2.476 1.704 1.00 0.22 O ATOM 410 CB ILE A 28 2.283 2.754 2.224 1.00 0.35 C ATOM 411 CG1 ILE A 28 1.022 3.619 2.179 1.00 0.48 C ATOM 412 CG2 ILE A 28 2.055 1.512 3.076 1.00 0.34 C ATOM 413 CD1 ILE A 28 -0.119 2.988 1.407 1.00 1.19 C ATOM 0 H ILE A 28 3.960 4.626 1.026 1.00 0.23 H new ATOM 0 HA ILE A 28 3.269 3.876 3.792 1.00 0.26 H new ATOM 0 HB ILE A 28 2.514 2.436 1.207 1.00 0.35 H new ATOM 0 HG12 ILE A 28 0.693 3.820 3.198 1.00 0.48 H new ATOM 0 HG13 ILE A 28 1.267 4.581 1.728 1.00 0.48 H new ATOM 0 HG21 ILE A 28 1.210 0.949 2.680 1.00 0.34 H new ATOM 0 HG22 ILE A 28 2.948 0.888 3.055 1.00 0.34 H new ATOM 0 HG23 ILE A 28 1.844 1.809 4.103 1.00 0.34 H new ATOM 0 HD11 ILE A 28 -0.979 3.657 1.417 1.00 1.19 H new ATOM 0 HD12 ILE A 28 0.192 2.812 0.377 1.00 1.19 H new ATOM 0 HD13 ILE A 28 -0.391 2.040 1.871 1.00 1.19 H new ATOM 425 N THR A 29 5.076 2.155 3.916 1.00 0.23 N ATOM 426 CA THR A 29 6.227 1.272 4.032 1.00 0.22 C ATOM 427 C THR A 29 5.775 -0.180 3.972 1.00 0.22 C ATOM 428 O THR A 29 5.037 -0.644 4.841 1.00 0.34 O ATOM 429 CB THR A 29 6.999 1.513 5.343 1.00 0.31 C ATOM 430 OG1 THR A 29 6.114 1.386 6.462 1.00 0.44 O ATOM 431 CG2 THR A 29 7.640 2.891 5.348 1.00 0.48 C ATOM 0 H THR A 29 4.587 2.328 4.794 1.00 0.23 H new ATOM 0 HA THR A 29 6.895 1.489 3.199 1.00 0.22 H new ATOM 0 HB THR A 29 7.788 0.765 5.418 1.00 0.31 H new ATOM 0 HG1 THR A 29 5.382 0.776 6.233 1.00 0.44 H new ATOM 0 HG21 THR A 29 8.179 3.038 6.284 1.00 0.48 H new ATOM 0 HG22 THR A 29 8.335 2.972 4.512 1.00 0.48 H new ATOM 0 HG23 THR A 29 6.866 3.653 5.252 1.00 0.48 H new ATOM 439 N LEU A 30 6.219 -0.895 2.945 1.00 0.25 N ATOM 440 CA LEU A 30 5.835 -2.284 2.770 1.00 0.32 C ATOM 441 C LEU A 30 6.853 -3.243 3.356 1.00 0.25 C ATOM 442 O LEU A 30 8.051 -2.960 3.397 1.00 0.31 O ATOM 443 CB LEU A 30 5.662 -2.584 1.293 1.00 0.52 C ATOM 444 CG LEU A 30 6.933 -2.476 0.446 1.00 0.94 C ATOM 445 CD1 LEU A 30 7.579 -3.841 0.272 1.00 1.64 C ATOM 446 CD2 LEU A 30 6.619 -1.854 -0.907 1.00 1.80 C ATOM 0 H LEU A 30 6.844 -0.534 2.224 1.00 0.25 H new ATOM 0 HA LEU A 30 4.896 -2.429 3.303 1.00 0.32 H new ATOM 0 HB2 LEU A 30 5.262 -3.592 1.189 1.00 0.52 H new ATOM 0 HB3 LEU A 30 4.916 -1.901 0.886 1.00 0.52 H new ATOM 0 HG LEU A 30 7.639 -1.829 0.966 1.00 0.94 H new ATOM 0 HD11 LEU A 30 8.480 -3.742 -0.333 1.00 1.64 H new ATOM 0 HD12 LEU A 30 7.840 -4.247 1.249 1.00 1.64 H new ATOM 0 HD13 LEU A 30 6.880 -4.514 -0.225 1.00 1.64 H new ATOM 0 HD21 LEU A 30 7.533 -1.784 -1.496 1.00 1.80 H new ATOM 0 HD22 LEU A 30 5.894 -2.475 -1.433 1.00 1.80 H new ATOM 0 HD23 LEU A 30 6.204 -0.856 -0.761 1.00 1.80 H new ATOM 458 N THR A 31 6.353 -4.386 3.806 1.00 0.21 N ATOM 459 CA THR A 31 7.192 -5.410 4.391 1.00 0.26 C ATOM 460 C THR A 31 6.425 -6.720 4.537 1.00 0.26 C ATOM 461 O THR A 31 6.831 -7.617 5.276 1.00 0.35 O ATOM 462 CB THR A 31 7.729 -4.950 5.751 1.00 0.33 C ATOM 463 OG1 THR A 31 8.766 -5.830 6.201 1.00 0.49 O ATOM 464 CG2 THR A 31 6.616 -4.891 6.788 1.00 0.41 C ATOM 0 H THR A 31 5.362 -4.624 3.774 1.00 0.21 H new ATOM 0 HA THR A 31 8.037 -5.581 3.724 1.00 0.26 H new ATOM 0 HB THR A 31 8.138 -3.947 5.627 1.00 0.33 H new ATOM 0 HG1 THR A 31 8.506 -6.758 6.026 1.00 0.49 H new ATOM 0 HG21 THR A 31 7.026 -4.562 7.743 1.00 0.41 H new ATOM 0 HG22 THR A 31 5.850 -4.188 6.460 1.00 0.41 H new ATOM 0 HG23 THR A 31 6.174 -5.881 6.904 1.00 0.41 H new ATOM 472 N ASN A 32 5.314 -6.812 3.814 1.00 0.20 N ATOM 473 CA ASN A 32 4.454 -7.976 3.834 1.00 0.21 C ATOM 474 C ASN A 32 3.824 -8.129 2.467 1.00 0.18 C ATOM 475 O ASN A 32 4.072 -7.304 1.592 1.00 0.18 O ATOM 476 CB ASN A 32 3.364 -7.789 4.874 1.00 0.24 C ATOM 477 CG ASN A 32 3.877 -7.876 6.298 1.00 0.29 C ATOM 478 OD1 ASN A 32 4.833 -8.768 6.532 1.00 1.03 O flip ATOM 479 ND2 ASN A 32 3.412 -7.157 7.183 1.00 1.21 N flip ATOM 0 H ASN A 32 4.988 -6.071 3.194 1.00 0.20 H new ATOM 0 HA ASN A 32 5.035 -8.864 4.084 1.00 0.21 H new ATOM 0 HB2 ASN A 32 2.890 -6.819 4.724 1.00 0.24 H new ATOM 0 HB3 ASN A 32 2.594 -8.546 4.725 1.00 0.24 H new ATOM 0 HD21 ASN A 32 2.678 -6.484 6.961 1.00 1.21 H new ATOM 0 HD22 ASN A 32 3.761 -7.234 8.138 1.00 1.21 H new ATOM 486 N GLN A 33 2.994 -9.151 2.287 1.00 0.19 N ATOM 487 CA GLN A 33 2.349 -9.367 0.998 1.00 0.19 C ATOM 488 C GLN A 33 1.356 -10.513 1.030 1.00 0.26 C ATOM 489 O GLN A 33 1.511 -11.469 1.788 1.00 0.32 O ATOM 490 CB GLN A 33 3.399 -9.628 -0.067 1.00 0.23 C ATOM 491 CG GLN A 33 3.607 -8.423 -0.947 1.00 0.22 C ATOM 492 CD GLN A 33 4.896 -8.483 -1.743 1.00 0.30 C ATOM 493 OE1 GLN A 33 5.516 -7.455 -2.020 1.00 1.04 O ATOM 494 NE2 GLN A 33 5.306 -9.687 -2.124 1.00 1.11 N ATOM 0 H GLN A 33 2.755 -9.834 3.006 1.00 0.19 H new ATOM 0 HA GLN A 33 1.792 -8.461 0.761 1.00 0.19 H new ATOM 0 HB2 GLN A 33 4.341 -9.899 0.409 1.00 0.23 H new ATOM 0 HB3 GLN A 33 3.095 -10.478 -0.678 1.00 0.23 H new ATOM 0 HG2 GLN A 33 2.766 -8.333 -1.635 1.00 0.22 H new ATOM 0 HG3 GLN A 33 3.610 -7.525 -0.329 1.00 0.22 H new ATOM 0 HE21 GLN A 33 4.763 -10.513 -1.874 1.00 1.11 H new ATOM 0 HE22 GLN A 33 6.164 -9.785 -2.667 1.00 1.11 H new ATOM 503 N ILE A 34 0.329 -10.401 0.194 1.00 0.28 N ATOM 504 CA ILE A 34 -0.696 -11.423 0.110 1.00 0.38 C ATOM 505 C ILE A 34 -0.634 -12.152 -1.229 1.00 0.45 C ATOM 506 O ILE A 34 -1.086 -13.290 -1.352 1.00 0.56 O ATOM 507 CB ILE A 34 -2.107 -10.826 0.312 1.00 0.47 C ATOM 508 CG1 ILE A 34 -2.182 -10.072 1.642 1.00 0.49 C ATOM 509 CG2 ILE A 34 -3.165 -11.921 0.258 1.00 0.66 C ATOM 510 CD1 ILE A 34 -1.893 -10.934 2.854 1.00 1.10 C ATOM 0 H ILE A 34 0.189 -9.610 -0.434 1.00 0.28 H new ATOM 0 HA ILE A 34 -0.504 -12.136 0.911 1.00 0.38 H new ATOM 0 HB ILE A 34 -2.302 -10.121 -0.496 1.00 0.47 H new ATOM 0 HG12 ILE A 34 -1.473 -9.244 1.620 1.00 0.49 H new ATOM 0 HG13 ILE A 34 -3.176 -9.637 1.746 1.00 0.49 H new ATOM 0 HG21 ILE A 34 -4.152 -11.481 0.402 1.00 0.66 H new ATOM 0 HG22 ILE A 34 -3.127 -12.416 -0.712 1.00 0.66 H new ATOM 0 HG23 ILE A 34 -2.974 -12.650 1.045 1.00 0.66 H new ATOM 0 HD11 ILE A 34 -1.966 -10.328 3.757 1.00 1.10 H new ATOM 0 HD12 ILE A 34 -2.617 -11.747 2.903 1.00 1.10 H new ATOM 0 HD13 ILE A 34 -0.888 -11.348 2.775 1.00 1.10 H new ATOM 522 N ASP A 35 -0.062 -11.488 -2.227 1.00 0.41 N ATOM 523 CA ASP A 35 0.064 -12.065 -3.560 1.00 0.51 C ATOM 524 C ASP A 35 1.026 -11.242 -4.408 1.00 0.42 C ATOM 525 O ASP A 35 1.363 -10.112 -4.057 1.00 0.37 O ATOM 526 CB ASP A 35 -1.309 -12.134 -4.235 1.00 0.63 C ATOM 527 CG ASP A 35 -1.250 -12.768 -5.611 1.00 1.06 C ATOM 528 OD1 ASP A 35 -1.259 -14.014 -5.692 1.00 1.73 O ATOM 529 OD2 ASP A 35 -1.200 -12.018 -6.609 1.00 1.19 O ATOM 0 H ASP A 35 0.323 -10.548 -2.138 1.00 0.41 H new ATOM 0 HA ASP A 35 0.463 -13.075 -3.466 1.00 0.51 H new ATOM 0 HB2 ASP A 35 -1.991 -12.704 -3.605 1.00 0.63 H new ATOM 0 HB3 ASP A 35 -1.719 -11.128 -4.320 1.00 0.63 H new ATOM 534 N GLU A 36 1.469 -11.814 -5.525 1.00 0.49 N ATOM 535 CA GLU A 36 2.389 -11.125 -6.420 1.00 0.50 C ATOM 536 C GLU A 36 1.753 -9.856 -6.978 1.00 0.41 C ATOM 537 O GLU A 36 2.412 -9.064 -7.654 1.00 0.49 O ATOM 538 CB GLU A 36 2.825 -12.052 -7.560 1.00 0.62 C ATOM 539 CG GLU A 36 1.677 -12.559 -8.419 1.00 1.34 C ATOM 540 CD GLU A 36 1.318 -11.601 -9.538 1.00 2.24 C ATOM 541 OE1 GLU A 36 2.022 -11.605 -10.570 1.00 2.68 O ATOM 542 OE2 GLU A 36 0.336 -10.848 -9.384 1.00 2.93 O ATOM 0 H GLU A 36 1.205 -12.751 -5.830 1.00 0.49 H new ATOM 0 HA GLU A 36 3.272 -10.841 -5.848 1.00 0.50 H new ATOM 0 HB2 GLU A 36 3.534 -11.521 -8.196 1.00 0.62 H new ATOM 0 HB3 GLU A 36 3.354 -12.906 -7.138 1.00 0.62 H new ATOM 0 HG2 GLU A 36 1.947 -13.525 -8.846 1.00 1.34 H new ATOM 0 HG3 GLU A 36 0.802 -12.721 -7.790 1.00 1.34 H new ATOM 549 N ASN A 37 0.467 -9.671 -6.692 1.00 0.34 N ATOM 550 CA ASN A 37 -0.260 -8.495 -7.153 1.00 0.34 C ATOM 551 C ASN A 37 -0.594 -7.576 -5.981 1.00 0.26 C ATOM 552 O ASN A 37 -0.296 -6.383 -6.017 1.00 0.36 O ATOM 553 CB ASN A 37 -1.543 -8.911 -7.876 1.00 0.43 C ATOM 554 CG ASN A 37 -2.235 -7.742 -8.555 1.00 1.41 C ATOM 555 OD1 ASN A 37 -2.147 -6.602 -8.102 1.00 2.36 O ATOM 556 ND2 ASN A 37 -2.929 -8.023 -9.651 1.00 1.98 N ATOM 0 H ASN A 37 -0.093 -10.323 -6.142 1.00 0.34 H new ATOM 0 HA ASN A 37 0.377 -7.951 -7.851 1.00 0.34 H new ATOM 0 HB2 ASN A 37 -1.306 -9.671 -8.621 1.00 0.43 H new ATOM 0 HB3 ASN A 37 -2.227 -9.368 -7.161 1.00 0.43 H new ATOM 0 HD21 ASN A 37 -3.415 -7.279 -10.151 1.00 1.98 H new ATOM 0 HD22 ASN A 37 -2.976 -8.983 -9.993 1.00 1.98 H new ATOM 563 N TRP A 38 -1.207 -8.140 -4.939 1.00 0.23 N ATOM 564 CA TRP A 38 -1.578 -7.364 -3.759 1.00 0.28 C ATOM 565 C TRP A 38 -0.471 -7.424 -2.709 1.00 0.20 C ATOM 566 O TRP A 38 -0.043 -8.508 -2.310 1.00 0.25 O ATOM 567 CB TRP A 38 -2.895 -7.868 -3.152 1.00 0.50 C ATOM 568 CG TRP A 38 -3.941 -8.247 -4.164 1.00 0.51 C ATOM 569 CD1 TRP A 38 -3.841 -9.204 -5.134 1.00 1.46 C ATOM 570 CD2 TRP A 38 -5.255 -7.688 -4.289 1.00 1.00 C ATOM 571 NE1 TRP A 38 -5.004 -9.262 -5.863 1.00 1.64 N ATOM 572 CE2 TRP A 38 -5.888 -8.344 -5.361 1.00 1.16 C ATOM 573 CE3 TRP A 38 -5.956 -6.694 -3.601 1.00 2.06 C ATOM 574 CZ2 TRP A 38 -7.187 -8.038 -5.760 1.00 1.65 C ATOM 575 CZ3 TRP A 38 -7.246 -6.392 -3.997 1.00 2.69 C ATOM 576 CH2 TRP A 38 -7.849 -7.062 -5.067 1.00 2.32 C ATOM 0 H TRP A 38 -1.456 -9.128 -4.890 1.00 0.23 H new ATOM 0 HA TRP A 38 -1.717 -6.330 -4.075 1.00 0.28 H new ATOM 0 HB2 TRP A 38 -2.684 -8.734 -2.524 1.00 0.50 H new ATOM 0 HB3 TRP A 38 -3.301 -7.094 -2.501 1.00 0.50 H new ATOM 0 HD1 TRP A 38 -2.974 -9.825 -5.303 1.00 1.46 H new ATOM 0 HE1 TRP A 38 -5.180 -9.887 -6.650 1.00 1.64 H new ATOM 0 HE3 TRP A 38 -5.498 -6.171 -2.774 1.00 2.06 H new ATOM 0 HZ2 TRP A 38 -7.654 -8.553 -6.586 1.00 1.65 H new ATOM 0 HZ3 TRP A 38 -7.797 -5.626 -3.472 1.00 2.69 H new ATOM 0 HH2 TRP A 38 -8.858 -6.803 -5.352 1.00 2.32 H new ATOM 587 N TYR A 39 -0.012 -6.257 -2.265 1.00 0.20 N ATOM 588 CA TYR A 39 1.051 -6.182 -1.264 1.00 0.18 C ATOM 589 C TYR A 39 0.478 -5.917 0.116 1.00 0.17 C ATOM 590 O TYR A 39 -0.730 -5.760 0.278 1.00 0.23 O ATOM 591 CB TYR A 39 2.049 -5.076 -1.629 1.00 0.29 C ATOM 592 CG TYR A 39 2.994 -5.423 -2.766 1.00 0.89 C ATOM 593 CD1 TYR A 39 2.631 -6.367 -3.720 1.00 1.31 C ATOM 594 CD2 TYR A 39 4.242 -4.818 -2.888 1.00 1.55 C ATOM 595 CE1 TYR A 39 3.479 -6.697 -4.760 1.00 2.05 C ATOM 596 CE2 TYR A 39 5.094 -5.143 -3.926 1.00 2.30 C ATOM 597 CZ TYR A 39 4.746 -6.035 -4.842 1.00 2.48 C ATOM 598 OH TYR A 39 5.555 -6.408 -5.892 1.00 3.28 O ATOM 0 H TYR A 39 -0.358 -5.351 -2.581 1.00 0.20 H new ATOM 0 HA TYR A 39 1.567 -7.142 -1.249 1.00 0.18 H new ATOM 0 HB2 TYR A 39 1.493 -4.178 -1.898 1.00 0.29 H new ATOM 0 HB3 TYR A 39 2.639 -4.832 -0.746 1.00 0.29 H new ATOM 0 HD1 TYR A 39 1.668 -6.851 -3.647 1.00 1.31 H new ATOM 0 HD2 TYR A 39 4.549 -4.083 -2.159 1.00 1.55 H new ATOM 0 HE1 TYR A 39 3.193 -7.436 -5.493 1.00 2.05 H new ATOM 0 HE2 TYR A 39 6.059 -4.662 -3.992 1.00 2.30 H new ATOM 0 HH TYR A 39 6.392 -5.899 -5.857 1.00 3.28 H new ATOM 608 N GLU A 40 1.352 -5.888 1.111 1.00 0.16 N ATOM 609 CA GLU A 40 0.924 -5.634 2.476 1.00 0.18 C ATOM 610 C GLU A 40 1.995 -4.880 3.261 1.00 0.18 C ATOM 611 O GLU A 40 3.188 -5.176 3.162 1.00 0.21 O ATOM 612 CB GLU A 40 0.560 -6.945 3.176 1.00 0.22 C ATOM 613 CG GLU A 40 0.160 -6.765 4.634 1.00 0.97 C ATOM 614 CD GLU A 40 -0.007 -8.085 5.361 1.00 0.85 C ATOM 615 OE1 GLU A 40 -0.379 -9.080 4.704 1.00 0.71 O ATOM 616 OE2 GLU A 40 0.236 -8.125 6.584 1.00 1.32 O ATOM 0 H GLU A 40 2.355 -6.036 0.999 1.00 0.16 H new ATOM 0 HA GLU A 40 0.036 -5.004 2.438 1.00 0.18 H new ATOM 0 HB2 GLU A 40 -0.261 -7.419 2.638 1.00 0.22 H new ATOM 0 HB3 GLU A 40 1.411 -7.625 3.122 1.00 0.22 H new ATOM 0 HG2 GLU A 40 0.916 -6.167 5.143 1.00 0.97 H new ATOM 0 HG3 GLU A 40 -0.775 -6.206 4.684 1.00 0.97 H new ATOM 623 N GLY A 41 1.552 -3.895 4.036 1.00 0.19 N ATOM 624 CA GLY A 41 2.465 -3.099 4.834 1.00 0.21 C ATOM 625 C GLY A 41 1.728 -2.201 5.807 1.00 0.19 C ATOM 626 O GLY A 41 0.571 -2.460 6.138 1.00 0.24 O ATOM 0 H GLY A 41 0.570 -3.633 4.125 1.00 0.19 H new ATOM 0 HA2 GLY A 41 3.135 -3.759 5.385 1.00 0.21 H new ATOM 0 HA3 GLY A 41 3.086 -2.490 4.177 1.00 0.21 H new ATOM 630 N MET A 42 2.391 -1.143 6.270 1.00 0.17 N ATOM 631 CA MET A 42 1.768 -0.217 7.212 1.00 0.22 C ATOM 632 C MET A 42 2.152 1.230 6.911 1.00 0.27 C ATOM 633 O MET A 42 3.245 1.508 6.417 1.00 0.27 O ATOM 634 CB MET A 42 2.163 -0.559 8.652 1.00 0.31 C ATOM 635 CG MET A 42 2.134 -2.047 8.961 1.00 0.94 C ATOM 636 SD MET A 42 2.491 -2.405 10.693 1.00 1.52 S ATOM 637 CE MET A 42 4.118 -1.674 10.864 1.00 1.93 C ATOM 0 H MET A 42 3.349 -0.908 6.011 1.00 0.17 H new ATOM 0 HA MET A 42 0.689 -0.321 7.099 1.00 0.22 H new ATOM 0 HB2 MET A 42 3.166 -0.177 8.844 1.00 0.31 H new ATOM 0 HB3 MET A 42 1.489 -0.043 9.336 1.00 0.31 H new ATOM 0 HG2 MET A 42 1.153 -2.448 8.706 1.00 0.94 H new ATOM 0 HG3 MET A 42 2.861 -2.559 8.331 1.00 0.94 H new ATOM 0 HE1 MET A 42 4.613 -2.089 11.742 1.00 1.93 H new ATOM 0 HE2 MET A 42 4.710 -1.893 9.976 1.00 1.93 H new ATOM 0 HE3 MET A 42 4.022 -0.594 10.979 1.00 1.93 H new ATOM 647 N ILE A 43 1.234 2.142 7.215 1.00 0.39 N ATOM 648 CA ILE A 43 1.459 3.568 7.009 1.00 0.52 C ATOM 649 C ILE A 43 1.200 4.331 8.303 1.00 0.59 C ATOM 650 O ILE A 43 0.090 4.304 8.834 1.00 0.71 O ATOM 651 CB ILE A 43 0.560 4.134 5.886 1.00 0.62 C ATOM 652 CG1 ILE A 43 0.751 5.650 5.760 1.00 0.77 C ATOM 653 CG2 ILE A 43 -0.900 3.794 6.147 1.00 0.65 C ATOM 654 CD1 ILE A 43 0.065 6.250 4.543 1.00 1.48 C ATOM 0 H ILE A 43 0.320 1.916 7.608 1.00 0.39 H new ATOM 0 HA ILE A 43 2.498 3.696 6.706 1.00 0.52 H new ATOM 0 HB ILE A 43 0.853 3.673 4.943 1.00 0.62 H new ATOM 0 HG12 ILE A 43 0.366 6.132 6.658 1.00 0.77 H new ATOM 0 HG13 ILE A 43 1.817 5.871 5.712 1.00 0.77 H new ATOM 0 HG21 ILE A 43 -1.517 4.201 5.346 1.00 0.65 H new ATOM 0 HG22 ILE A 43 -1.020 2.711 6.184 1.00 0.65 H new ATOM 0 HG23 ILE A 43 -1.210 4.226 7.099 1.00 0.65 H new ATOM 0 HD11 ILE A 43 0.243 7.325 4.518 1.00 1.48 H new ATOM 0 HD12 ILE A 43 0.467 5.795 3.638 1.00 1.48 H new ATOM 0 HD13 ILE A 43 -1.007 6.061 4.599 1.00 1.48 H new ATOM 666 N HIS A 44 2.234 5.003 8.806 1.00 0.64 N ATOM 667 CA HIS A 44 2.136 5.767 10.049 1.00 0.75 C ATOM 668 C HIS A 44 1.946 4.834 11.243 1.00 0.90 C ATOM 669 O HIS A 44 2.869 4.631 12.033 1.00 1.30 O ATOM 670 CB HIS A 44 0.986 6.779 9.977 1.00 1.03 C ATOM 671 CG HIS A 44 0.950 7.732 11.133 1.00 1.53 C ATOM 672 ND1 HIS A 44 1.384 9.039 11.045 1.00 1.87 N ATOM 673 CD2 HIS A 44 0.527 7.564 12.410 1.00 2.55 C ATOM 674 CE1 HIS A 44 1.231 9.632 12.216 1.00 2.62 C ATOM 675 NE2 HIS A 44 0.713 8.759 13.060 1.00 3.05 N ATOM 0 H HIS A 44 3.155 5.034 8.369 1.00 0.64 H new ATOM 0 HA HIS A 44 3.069 6.314 10.182 1.00 0.75 H new ATOM 0 HB2 HIS A 44 1.071 7.348 9.051 1.00 1.03 H new ATOM 0 HB3 HIS A 44 0.040 6.239 9.933 1.00 1.03 H new ATOM 0 HD2 HIS A 44 0.120 6.659 12.836 1.00 2.55 H new ATOM 0 HE1 HIS A 44 1.486 10.656 12.444 1.00 2.62 H new ATOM 0 HE2 HIS A 44 0.487 8.943 14.038 1.00 3.05 H new ATOM 684 N GLY A 45 0.748 4.269 11.370 1.00 0.87 N ATOM 685 CA GLY A 45 0.471 3.359 12.467 1.00 1.26 C ATOM 686 C GLY A 45 -0.678 2.412 12.171 1.00 0.94 C ATOM 687 O GLY A 45 -1.361 1.955 13.087 1.00 0.92 O ATOM 0 H GLY A 45 -0.034 4.425 10.734 1.00 0.87 H new ATOM 0 HA2 GLY A 45 1.367 2.778 12.686 1.00 1.26 H new ATOM 0 HA3 GLY A 45 0.239 3.936 13.362 1.00 1.26 H new ATOM 691 N GLU A 46 -0.895 2.116 10.890 1.00 0.74 N ATOM 692 CA GLU A 46 -1.974 1.217 10.488 1.00 0.53 C ATOM 693 C GLU A 46 -1.506 0.237 9.418 1.00 0.41 C ATOM 694 O GLU A 46 -0.739 0.598 8.529 1.00 0.43 O ATOM 695 CB GLU A 46 -3.174 2.014 9.965 1.00 0.68 C ATOM 696 CG GLU A 46 -3.665 3.093 10.920 1.00 1.48 C ATOM 697 CD GLU A 46 -2.828 4.355 10.861 1.00 2.07 C ATOM 698 OE1 GLU A 46 -2.736 4.958 9.771 1.00 2.76 O ATOM 699 OE2 GLU A 46 -2.257 4.738 11.904 1.00 2.44 O ATOM 0 H GLU A 46 -0.341 2.484 10.117 1.00 0.74 H new ATOM 0 HA GLU A 46 -2.275 0.651 11.370 1.00 0.53 H new ATOM 0 HB2 GLU A 46 -2.903 2.478 9.017 1.00 0.68 H new ATOM 0 HB3 GLU A 46 -3.993 1.325 9.760 1.00 0.68 H new ATOM 0 HG2 GLU A 46 -4.700 3.338 10.683 1.00 1.48 H new ATOM 0 HG3 GLU A 46 -3.655 2.703 11.938 1.00 1.48 H new ATOM 706 N SER A 47 -1.983 -1.002 9.507 1.00 0.36 N ATOM 707 CA SER A 47 -1.614 -2.039 8.546 1.00 0.30 C ATOM 708 C SER A 47 -2.764 -2.329 7.585 1.00 0.27 C ATOM 709 O SER A 47 -3.930 -2.096 7.906 1.00 0.36 O ATOM 710 CB SER A 47 -1.215 -3.323 9.276 1.00 0.39 C ATOM 711 OG SER A 47 -2.286 -3.816 10.063 1.00 1.26 O ATOM 0 H SER A 47 -2.626 -1.313 10.235 1.00 0.36 H new ATOM 0 HA SER A 47 -0.764 -1.674 7.969 1.00 0.30 H new ATOM 0 HB2 SER A 47 -0.914 -4.079 8.551 1.00 0.39 H new ATOM 0 HB3 SER A 47 -0.351 -3.130 9.912 1.00 0.39 H new ATOM 0 HG SER A 47 -2.006 -4.638 10.518 1.00 1.26 H new ATOM 717 N GLY A 48 -2.426 -2.841 6.404 1.00 0.25 N ATOM 718 CA GLY A 48 -3.440 -3.156 5.412 1.00 0.27 C ATOM 719 C GLY A 48 -2.844 -3.656 4.109 1.00 0.24 C ATOM 720 O GLY A 48 -1.632 -3.582 3.906 1.00 0.30 O ATOM 0 H GLY A 48 -1.468 -3.043 6.117 1.00 0.25 H new ATOM 0 HA2 GLY A 48 -4.114 -3.913 5.814 1.00 0.27 H new ATOM 0 HA3 GLY A 48 -4.040 -2.267 5.216 1.00 0.27 H new ATOM 724 N PHE A 49 -3.698 -4.168 3.226 1.00 0.23 N ATOM 725 CA PHE A 49 -3.251 -4.681 1.936 1.00 0.23 C ATOM 726 C PHE A 49 -3.443 -3.631 0.846 1.00 0.25 C ATOM 727 O PHE A 49 -4.340 -2.790 0.937 1.00 0.33 O ATOM 728 CB PHE A 49 -4.020 -5.955 1.571 1.00 0.38 C ATOM 729 CG PHE A 49 -4.247 -6.883 2.732 1.00 0.62 C ATOM 730 CD1 PHE A 49 -3.180 -7.331 3.495 1.00 0.95 C ATOM 731 CD2 PHE A 49 -5.525 -7.307 3.062 1.00 0.96 C ATOM 732 CE1 PHE A 49 -3.383 -8.183 4.565 1.00 1.38 C ATOM 733 CE2 PHE A 49 -5.734 -8.160 4.131 1.00 1.38 C ATOM 734 CZ PHE A 49 -4.671 -8.602 4.876 1.00 1.55 C ATOM 0 H PHE A 49 -4.704 -4.238 3.381 1.00 0.23 H new ATOM 0 HA PHE A 49 -2.190 -4.918 2.013 1.00 0.23 H new ATOM 0 HB2 PHE A 49 -4.985 -5.676 1.147 1.00 0.38 H new ATOM 0 HB3 PHE A 49 -3.472 -6.488 0.794 1.00 0.38 H new ATOM 0 HD1 PHE A 49 -2.178 -7.011 3.251 1.00 0.95 H new ATOM 0 HD2 PHE A 49 -6.367 -6.967 2.478 1.00 0.96 H new ATOM 0 HE1 PHE A 49 -2.545 -8.521 5.156 1.00 1.38 H new ATOM 0 HE2 PHE A 49 -6.736 -8.478 4.379 1.00 1.38 H new ATOM 0 HZ PHE A 49 -4.835 -9.276 5.704 1.00 1.55 H new ATOM 744 N PHE A 50 -2.598 -3.680 -0.184 1.00 0.30 N ATOM 745 CA PHE A 50 -2.687 -2.725 -1.282 1.00 0.44 C ATOM 746 C PHE A 50 -1.823 -3.145 -2.482 1.00 0.36 C ATOM 747 O PHE A 50 -0.597 -3.045 -2.443 1.00 0.35 O ATOM 748 CB PHE A 50 -2.273 -1.327 -0.802 1.00 0.63 C ATOM 749 CG PHE A 50 -0.917 -1.277 -0.148 1.00 1.77 C ATOM 750 CD1 PHE A 50 -0.741 -1.743 1.145 1.00 2.48 C ATOM 751 CD2 PHE A 50 0.179 -0.768 -0.826 1.00 2.47 C ATOM 752 CE1 PHE A 50 0.501 -1.700 1.750 1.00 3.75 C ATOM 753 CE2 PHE A 50 1.424 -0.722 -0.227 1.00 3.70 C ATOM 754 CZ PHE A 50 1.588 -1.185 1.054 1.00 4.33 C ATOM 0 H PHE A 50 -1.850 -4.367 -0.279 1.00 0.30 H new ATOM 0 HA PHE A 50 -3.725 -2.705 -1.614 1.00 0.44 H new ATOM 0 HB2 PHE A 50 -2.279 -0.646 -1.653 1.00 0.63 H new ATOM 0 HB3 PHE A 50 -3.019 -0.962 -0.096 1.00 0.63 H new ATOM 0 HD1 PHE A 50 -1.585 -2.145 1.687 1.00 2.48 H new ATOM 0 HD2 PHE A 50 0.059 -0.403 -1.835 1.00 2.47 H new ATOM 0 HE1 PHE A 50 0.626 -2.065 2.759 1.00 3.75 H new ATOM 0 HE2 PHE A 50 2.268 -0.321 -0.768 1.00 3.70 H new ATOM 0 HZ PHE A 50 2.561 -1.149 1.521 1.00 4.33 H new ATOM 764 N PRO A 51 -2.451 -3.669 -3.553 1.00 0.36 N ATOM 765 CA PRO A 51 -1.736 -4.058 -4.775 1.00 0.36 C ATOM 766 C PRO A 51 -0.961 -2.897 -5.390 1.00 0.28 C ATOM 767 O PRO A 51 -1.182 -1.735 -5.048 1.00 0.30 O ATOM 768 CB PRO A 51 -2.848 -4.526 -5.726 1.00 0.48 C ATOM 769 CG PRO A 51 -4.125 -4.059 -5.109 1.00 0.47 C ATOM 770 CD PRO A 51 -3.877 -4.007 -3.632 1.00 0.42 C ATOM 0 HA PRO A 51 -0.989 -4.825 -4.573 1.00 0.36 H new ATOM 0 HB2 PRO A 51 -2.716 -4.103 -6.722 1.00 0.48 H new ATOM 0 HB3 PRO A 51 -2.839 -5.610 -5.836 1.00 0.48 H new ATOM 0 HG2 PRO A 51 -4.407 -3.078 -5.492 1.00 0.47 H new ATOM 0 HG3 PRO A 51 -4.943 -4.740 -5.343 1.00 0.47 H new ATOM 0 HD2 PRO A 51 -4.498 -3.256 -3.144 1.00 0.42 H new ATOM 0 HD3 PRO A 51 -4.094 -4.961 -3.152 1.00 0.42 H new ATOM 778 N ILE A 52 -0.053 -3.228 -6.305 1.00 0.29 N ATOM 779 CA ILE A 52 0.776 -2.228 -6.973 1.00 0.34 C ATOM 780 C ILE A 52 -0.057 -1.310 -7.863 1.00 0.34 C ATOM 781 O ILE A 52 0.367 -0.205 -8.198 1.00 0.41 O ATOM 782 CB ILE A 52 1.865 -2.895 -7.834 1.00 0.52 C ATOM 783 CG1 ILE A 52 2.543 -4.025 -7.056 1.00 0.63 C ATOM 784 CG2 ILE A 52 2.891 -1.864 -8.282 1.00 0.64 C ATOM 785 CD1 ILE A 52 3.470 -4.870 -7.906 1.00 0.83 C ATOM 0 H ILE A 52 0.128 -4.187 -6.602 1.00 0.29 H new ATOM 0 HA ILE A 52 1.243 -1.635 -6.186 1.00 0.34 H new ATOM 0 HB ILE A 52 1.395 -3.321 -8.720 1.00 0.52 H new ATOM 0 HG12 ILE A 52 3.110 -3.597 -6.229 1.00 0.63 H new ATOM 0 HG13 ILE A 52 1.777 -4.666 -6.620 1.00 0.63 H new ATOM 0 HG21 ILE A 52 3.654 -2.350 -8.890 1.00 0.64 H new ATOM 0 HG22 ILE A 52 2.397 -1.091 -8.871 1.00 0.64 H new ATOM 0 HG23 ILE A 52 3.358 -1.411 -7.407 1.00 0.64 H new ATOM 0 HD11 ILE A 52 3.916 -5.651 -7.291 1.00 0.83 H new ATOM 0 HD12 ILE A 52 2.904 -5.326 -8.718 1.00 0.83 H new ATOM 0 HD13 ILE A 52 4.257 -4.241 -8.321 1.00 0.83 H new ATOM 797 N ASN A 53 -1.245 -1.769 -8.245 1.00 0.36 N ATOM 798 CA ASN A 53 -2.123 -0.991 -9.104 1.00 0.51 C ATOM 799 C ASN A 53 -2.692 0.225 -8.372 1.00 0.55 C ATOM 800 O ASN A 53 -3.485 0.979 -8.933 1.00 0.77 O ATOM 801 CB ASN A 53 -3.259 -1.874 -9.621 1.00 0.58 C ATOM 802 CG ASN A 53 -4.005 -2.576 -8.503 1.00 1.39 C ATOM 803 OD1 ASN A 53 -4.126 -2.050 -7.398 1.00 2.30 O ATOM 804 ND2 ASN A 53 -4.509 -3.772 -8.786 1.00 2.01 N ATOM 0 H ASN A 53 -1.620 -2.677 -7.971 1.00 0.36 H new ATOM 0 HA ASN A 53 -1.535 -0.626 -9.946 1.00 0.51 H new ATOM 0 HB2 ASN A 53 -3.958 -1.263 -10.192 1.00 0.58 H new ATOM 0 HB3 ASN A 53 -2.853 -2.619 -10.306 1.00 0.58 H new ATOM 0 HD21 ASN A 53 -5.020 -4.292 -8.073 1.00 2.01 H new ATOM 0 HD22 ASN A 53 -4.385 -4.171 -9.717 1.00 2.01 H new ATOM 811 N TYR A 54 -2.282 0.411 -7.118 1.00 0.42 N ATOM 812 CA TYR A 54 -2.757 1.539 -6.323 1.00 0.55 C ATOM 813 C TYR A 54 -1.593 2.370 -5.786 1.00 0.43 C ATOM 814 O TYR A 54 -1.794 3.474 -5.279 1.00 0.36 O ATOM 815 CB TYR A 54 -3.625 1.049 -5.159 1.00 0.68 C ATOM 816 CG TYR A 54 -4.921 0.391 -5.586 1.00 1.50 C ATOM 817 CD1 TYR A 54 -5.686 0.912 -6.625 1.00 1.82 C ATOM 818 CD2 TYR A 54 -5.383 -0.751 -4.945 1.00 2.26 C ATOM 819 CE1 TYR A 54 -6.870 0.315 -7.009 1.00 2.77 C ATOM 820 CE2 TYR A 54 -6.566 -1.355 -5.324 1.00 3.24 C ATOM 821 CZ TYR A 54 -7.306 -0.820 -6.356 1.00 3.47 C ATOM 822 OH TYR A 54 -8.484 -1.418 -6.736 1.00 4.47 O ATOM 0 H TYR A 54 -1.626 -0.202 -6.634 1.00 0.42 H new ATOM 0 HA TYR A 54 -3.358 2.172 -6.976 1.00 0.55 H new ATOM 0 HB2 TYR A 54 -3.049 0.340 -4.564 1.00 0.68 H new ATOM 0 HB3 TYR A 54 -3.856 1.895 -4.511 1.00 0.68 H new ATOM 0 HD1 TYR A 54 -5.348 1.799 -7.140 1.00 1.82 H new ATOM 0 HD2 TYR A 54 -4.807 -1.175 -4.136 1.00 2.26 H new ATOM 0 HE1 TYR A 54 -7.452 0.734 -7.816 1.00 2.77 H new ATOM 0 HE2 TYR A 54 -6.909 -2.243 -4.814 1.00 3.24 H new ATOM 0 HH TYR A 54 -8.646 -2.206 -6.177 1.00 4.47 H new ATOM 832 N VAL A 55 -0.378 1.838 -5.897 1.00 0.41 N ATOM 833 CA VAL A 55 0.808 2.543 -5.415 1.00 0.32 C ATOM 834 C VAL A 55 1.988 2.378 -6.364 1.00 0.34 C ATOM 835 O VAL A 55 1.906 1.674 -7.370 1.00 0.41 O ATOM 836 CB VAL A 55 1.234 2.054 -4.017 1.00 0.33 C ATOM 837 CG1 VAL A 55 0.148 2.337 -2.991 1.00 0.38 C ATOM 838 CG2 VAL A 55 1.574 0.572 -4.048 1.00 0.43 C ATOM 0 H VAL A 55 -0.189 0.926 -6.314 1.00 0.41 H new ATOM 0 HA VAL A 55 0.530 3.596 -5.362 1.00 0.32 H new ATOM 0 HB VAL A 55 2.128 2.603 -3.722 1.00 0.33 H new ATOM 0 HG11 VAL A 55 0.471 1.983 -2.012 1.00 0.38 H new ATOM 0 HG12 VAL A 55 -0.039 3.410 -2.945 1.00 0.38 H new ATOM 0 HG13 VAL A 55 -0.768 1.821 -3.279 1.00 0.38 H new ATOM 0 HG21 VAL A 55 1.872 0.246 -3.052 1.00 0.43 H new ATOM 0 HG22 VAL A 55 0.700 0.005 -4.369 1.00 0.43 H new ATOM 0 HG23 VAL A 55 2.394 0.401 -4.746 1.00 0.43 H new ATOM 848 N GLU A 56 3.085 3.040 -6.026 1.00 0.29 N ATOM 849 CA GLU A 56 4.303 2.981 -6.820 1.00 0.34 C ATOM 850 C GLU A 56 5.512 2.853 -5.900 1.00 0.29 C ATOM 851 O GLU A 56 5.942 3.830 -5.286 1.00 0.27 O ATOM 852 CB GLU A 56 4.428 4.234 -7.693 1.00 0.39 C ATOM 853 CG GLU A 56 5.378 4.075 -8.871 1.00 0.82 C ATOM 854 CD GLU A 56 6.825 3.922 -8.446 1.00 1.46 C ATOM 855 OE1 GLU A 56 7.454 4.945 -8.101 1.00 2.05 O ATOM 856 OE2 GLU A 56 7.328 2.779 -8.459 1.00 2.09 O ATOM 0 H GLU A 56 3.156 3.631 -5.197 1.00 0.29 H new ATOM 0 HA GLU A 56 4.261 2.109 -7.472 1.00 0.34 H new ATOM 0 HB2 GLU A 56 3.441 4.502 -8.069 1.00 0.39 H new ATOM 0 HB3 GLU A 56 4.769 5.063 -7.074 1.00 0.39 H new ATOM 0 HG2 GLU A 56 5.082 3.203 -9.455 1.00 0.82 H new ATOM 0 HG3 GLU A 56 5.286 4.942 -9.525 1.00 0.82 H new ATOM 863 N VAL A 57 6.044 1.639 -5.798 1.00 0.32 N ATOM 864 CA VAL A 57 7.195 1.378 -4.943 1.00 0.31 C ATOM 865 C VAL A 57 8.386 2.244 -5.340 1.00 0.35 C ATOM 866 O VAL A 57 8.906 2.135 -6.450 1.00 0.46 O ATOM 867 CB VAL A 57 7.609 -0.106 -4.992 1.00 0.40 C ATOM 868 CG1 VAL A 57 8.801 -0.363 -4.082 1.00 1.00 C ATOM 869 CG2 VAL A 57 6.438 -0.998 -4.612 1.00 1.18 C ATOM 0 H VAL A 57 5.696 0.821 -6.297 1.00 0.32 H new ATOM 0 HA VAL A 57 6.894 1.628 -3.926 1.00 0.31 H new ATOM 0 HB VAL A 57 7.905 -0.346 -6.013 1.00 0.40 H new ATOM 0 HG11 VAL A 57 9.076 -1.416 -4.132 1.00 1.00 H new ATOM 0 HG12 VAL A 57 9.644 0.248 -4.405 1.00 1.00 H new ATOM 0 HG13 VAL A 57 8.538 -0.105 -3.056 1.00 1.00 H new ATOM 0 HG21 VAL A 57 6.748 -2.042 -4.652 1.00 1.18 H new ATOM 0 HG22 VAL A 57 6.109 -0.756 -3.602 1.00 1.18 H new ATOM 0 HG23 VAL A 57 5.616 -0.837 -5.310 1.00 1.18 H new ATOM 879 N ILE A 58 8.815 3.103 -4.419 1.00 0.32 N ATOM 880 CA ILE A 58 9.945 3.992 -4.664 1.00 0.41 C ATOM 881 C ILE A 58 11.251 3.209 -4.758 1.00 0.47 C ATOM 882 O ILE A 58 12.048 3.424 -5.672 1.00 0.56 O ATOM 883 CB ILE A 58 10.076 5.053 -3.552 1.00 0.47 C ATOM 884 CG1 ILE A 58 8.769 5.842 -3.405 1.00 0.52 C ATOM 885 CG2 ILE A 58 11.240 5.993 -3.842 1.00 0.60 C ATOM 886 CD1 ILE A 58 8.383 6.626 -4.643 1.00 1.31 C ATOM 0 H ILE A 58 8.395 3.202 -3.495 1.00 0.32 H new ATOM 0 HA ILE A 58 9.754 4.491 -5.614 1.00 0.41 H new ATOM 0 HB ILE A 58 10.276 4.541 -2.611 1.00 0.47 H new ATOM 0 HG12 ILE A 58 7.964 5.150 -3.159 1.00 0.52 H new ATOM 0 HG13 ILE A 58 8.864 6.531 -2.566 1.00 0.52 H new ATOM 0 HG21 ILE A 58 11.316 6.734 -3.046 1.00 0.60 H new ATOM 0 HG22 ILE A 58 12.166 5.420 -3.894 1.00 0.60 H new ATOM 0 HG23 ILE A 58 11.072 6.498 -4.793 1.00 0.60 H new ATOM 0 HD11 ILE A 58 7.449 7.157 -4.461 1.00 1.31 H new ATOM 0 HD12 ILE A 58 9.168 7.344 -4.878 1.00 1.31 H new ATOM 0 HD13 ILE A 58 8.254 5.942 -5.481 1.00 1.31 H new ATOM 898 N VAL A 59 11.467 2.305 -3.808 1.00 0.52 N ATOM 899 CA VAL A 59 12.680 1.496 -3.790 1.00 0.65 C ATOM 900 C VAL A 59 12.371 0.036 -3.439 1.00 0.67 C ATOM 901 O VAL A 59 12.231 -0.315 -2.267 1.00 0.68 O ATOM 902 CB VAL A 59 13.717 2.069 -2.798 1.00 0.79 C ATOM 903 CG1 VAL A 59 13.087 2.324 -1.436 1.00 1.36 C ATOM 904 CG2 VAL A 59 14.919 1.142 -2.674 1.00 1.54 C ATOM 0 H VAL A 59 10.820 2.115 -3.043 1.00 0.52 H new ATOM 0 HA VAL A 59 13.104 1.527 -4.794 1.00 0.65 H new ATOM 0 HB VAL A 59 14.065 3.024 -3.191 1.00 0.79 H new ATOM 0 HG11 VAL A 59 13.839 2.727 -0.757 1.00 1.36 H new ATOM 0 HG12 VAL A 59 12.272 3.040 -1.541 1.00 1.36 H new ATOM 0 HG13 VAL A 59 12.699 1.388 -1.034 1.00 1.36 H new ATOM 0 HG21 VAL A 59 15.635 1.567 -1.970 1.00 1.54 H new ATOM 0 HG22 VAL A 59 14.591 0.167 -2.314 1.00 1.54 H new ATOM 0 HG23 VAL A 59 15.393 1.028 -3.649 1.00 1.54 H new ATOM 914 N PRO A 60 12.254 -0.839 -4.458 1.00 0.90 N ATOM 915 CA PRO A 60 11.965 -2.263 -4.248 1.00 1.06 C ATOM 916 C PRO A 60 13.052 -2.957 -3.434 1.00 1.09 C ATOM 917 O PRO A 60 12.878 -3.086 -2.204 1.00 1.61 O ATOM 918 CB PRO A 60 11.909 -2.843 -5.669 1.00 1.33 C ATOM 919 CG PRO A 60 11.695 -1.669 -6.561 1.00 1.52 C ATOM 920 CD PRO A 60 12.380 -0.513 -5.890 1.00 1.15 C ATOM 0 HA PRO A 60 11.044 -2.408 -3.684 1.00 1.06 H new ATOM 0 HB2 PRO A 60 12.833 -3.364 -5.919 1.00 1.33 H new ATOM 0 HB3 PRO A 60 11.099 -3.566 -5.768 1.00 1.33 H new ATOM 0 HG2 PRO A 60 12.113 -1.849 -7.551 1.00 1.52 H new ATOM 0 HG3 PRO A 60 10.632 -1.469 -6.695 1.00 1.52 H new ATOM 0 HD2 PRO A 60 13.423 -0.430 -6.195 1.00 1.15 H new ATOM 0 HD3 PRO A 60 11.901 0.436 -6.132 1.00 1.15 H new