USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 505 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 33 GLN : amide:sc= 0.675 K(o=1.4,f=-0.46) USER MOD Set 1.2: A 36 ASN : amide:sc= 0.773 K(o=1.4,f=-0.4) USER MOD Set 2.1: A 26 THR OG1 : rot 160:sc= 0.509 USER MOD Set 2.2: A 27 THR OG1 : rot 142:sc= 0.532 USER MOD Set 3.1: A 7 LYS NZ :NH3+ -176:sc= 0.973 (180deg=1.11) USER MOD Set 3.2: A 17 GLN : amide:sc= 0.822 K(o=1.8,f=1) USER MOD Set 4.1: A 1 SER N :NH3+ -178:sc= 1.24 (180deg=0) USER MOD Set 4.2: A 4 SER OG : rot 115:sc= 0.82 USER MOD Single : A 1 SER OG : rot 180:sc= -0.231 USER MOD Single : A 3 SER OG : rot 99:sc= 1.28 USER MOD Single : A 8 SER OG : rot -85:sc= 1.22 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 144:sc= -2.85! (180deg=-4.65!) USER MOD Single : A 12 GLN : amide:sc= -0.169 K(o=-0.17,f=-2.9!) USER MOD Single : A 16 ASN : amide:sc= -0.281 K(o=-0.28,f=-3.6!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.225 K(o=-0.23,f=-2.7) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot -117:sc= 0.454 USER MOD Single : A 38 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0369) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.201 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0.0983 USER MOD Single : A 61 ASN : amide:sc= 0.457 X(o=0.46,f=0) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.406 -0.554 12.147 1.00 1.82 N ATOM 2 CA SER A 1 5.035 -1.087 10.930 1.00 1.38 C ATOM 3 C SER A 1 4.811 -0.087 9.784 1.00 1.09 C ATOM 4 O SER A 1 4.374 1.041 10.012 1.00 1.51 O ATOM 5 CB SER A 1 4.505 -2.508 10.643 1.00 1.58 C ATOM 6 OG SER A 1 4.791 -3.017 9.349 1.00 2.73 O ATOM 0 H1 SER A 1 4.578 -1.204 12.940 1.00 1.82 H new ATOM 0 H2 SER A 1 4.812 0.377 12.368 1.00 1.82 H new ATOM 0 H3 SER A 1 3.382 -0.458 11.995 1.00 1.82 H new ATOM 0 HA SER A 1 6.113 -1.196 11.052 1.00 1.38 H new ATOM 0 HB2 SER A 1 4.924 -3.190 11.383 1.00 1.58 H new ATOM 0 HB3 SER A 1 3.424 -2.509 10.784 1.00 1.58 H new ATOM 0 HG SER A 1 4.418 -3.919 9.263 1.00 2.73 H new ATOM 11 N ILE A 2 5.104 -0.493 8.551 1.00 0.95 N ATOM 12 CA ILE A 2 4.783 0.213 7.318 1.00 0.78 C ATOM 13 C ILE A 2 3.483 -0.374 6.776 1.00 0.61 C ATOM 14 O ILE A 2 2.512 0.346 6.547 1.00 0.61 O ATOM 15 CB ILE A 2 5.985 0.103 6.352 1.00 0.93 C ATOM 16 CG1 ILE A 2 6.007 1.198 5.277 1.00 1.11 C ATOM 17 CG2 ILE A 2 6.207 -1.273 5.708 1.00 1.94 C ATOM 18 CD1 ILE A 2 4.687 1.377 4.528 1.00 3.18 C ATOM 0 H ILE A 2 5.597 -1.369 8.379 1.00 0.95 H new ATOM 0 HA ILE A 2 4.618 1.280 7.469 1.00 0.78 H new ATOM 0 HB ILE A 2 6.828 0.255 7.026 1.00 0.93 H new ATOM 0 HG12 ILE A 2 6.275 2.145 5.746 1.00 1.11 H new ATOM 0 HG13 ILE A 2 6.791 0.966 4.556 1.00 1.11 H new ATOM 0 HG21 ILE A 2 7.076 -1.231 5.051 1.00 1.94 H new ATOM 0 HG22 ILE A 2 6.376 -2.016 6.487 1.00 1.94 H new ATOM 0 HG23 ILE A 2 5.327 -1.549 5.128 1.00 1.94 H new ATOM 0 HD11 ILE A 2 4.793 2.170 3.788 1.00 3.18 H new ATOM 0 HD12 ILE A 2 4.424 0.446 4.026 1.00 3.18 H new ATOM 0 HD13 ILE A 2 3.901 1.643 5.235 1.00 3.18 H new ATOM 30 N SER A 3 3.451 -1.698 6.643 1.00 0.60 N ATOM 31 CA SER A 3 2.262 -2.449 6.279 1.00 0.69 C ATOM 32 C SER A 3 1.108 -1.993 7.171 1.00 0.69 C ATOM 33 O SER A 3 0.016 -1.707 6.688 1.00 0.84 O ATOM 34 CB SER A 3 2.573 -3.956 6.380 1.00 0.86 C ATOM 35 OG SER A 3 1.441 -4.722 6.743 1.00 1.64 O ATOM 0 H SER A 3 4.271 -2.287 6.789 1.00 0.60 H new ATOM 0 HA SER A 3 1.959 -2.264 5.249 1.00 0.69 H new ATOM 0 HB2 SER A 3 2.954 -4.309 5.422 1.00 0.86 H new ATOM 0 HB3 SER A 3 3.363 -4.112 7.115 1.00 0.86 H new ATOM 0 HG SER A 3 1.046 -5.123 5.941 1.00 1.64 H new ATOM 41 N SER A 4 1.355 -1.881 8.476 1.00 0.71 N ATOM 42 CA SER A 4 0.332 -1.480 9.418 1.00 0.81 C ATOM 43 C SER A 4 -0.263 -0.135 9.021 1.00 0.83 C ATOM 44 O SER A 4 -1.480 -0.020 8.901 1.00 1.10 O ATOM 45 CB SER A 4 0.905 -1.439 10.831 1.00 0.87 C ATOM 46 OG SER A 4 1.959 -0.497 10.926 1.00 2.01 O ATOM 0 H SER A 4 2.265 -2.066 8.899 1.00 0.71 H new ATOM 0 HA SER A 4 -0.472 -2.215 9.401 1.00 0.81 H new ATOM 0 HB2 SER A 4 0.117 -1.181 11.539 1.00 0.87 H new ATOM 0 HB3 SER A 4 1.271 -2.428 11.107 1.00 0.87 H new ATOM 0 HG SER A 4 1.696 0.228 11.530 1.00 2.01 H new ATOM 52 N ARG A 5 0.592 0.872 8.823 1.00 0.72 N ATOM 53 CA ARG A 5 0.187 2.213 8.444 1.00 0.76 C ATOM 54 C ARG A 5 -0.657 2.161 7.182 1.00 0.64 C ATOM 55 O ARG A 5 -1.795 2.624 7.189 1.00 0.77 O ATOM 56 CB ARG A 5 1.420 3.094 8.209 1.00 0.83 C ATOM 57 CG ARG A 5 2.026 3.558 9.537 1.00 1.22 C ATOM 58 CD ARG A 5 2.956 4.758 9.337 1.00 1.45 C ATOM 59 NE ARG A 5 3.704 4.709 8.067 1.00 1.15 N ATOM 60 CZ ARG A 5 4.920 4.166 7.908 1.00 2.02 C ATOM 61 NH1 ARG A 5 5.407 3.302 8.794 1.00 3.20 N ATOM 62 NH2 ARG A 5 5.663 4.507 6.861 1.00 2.64 N ATOM 0 H ARG A 5 1.602 0.768 8.925 1.00 0.72 H new ATOM 0 HA ARG A 5 -0.404 2.643 9.253 1.00 0.76 H new ATOM 0 HB2 ARG A 5 2.165 2.538 7.640 1.00 0.83 H new ATOM 0 HB3 ARG A 5 1.143 3.961 7.609 1.00 0.83 H new ATOM 0 HG2 ARG A 5 1.228 3.826 10.229 1.00 1.22 H new ATOM 0 HG3 ARG A 5 2.581 2.737 9.992 1.00 1.22 H new ATOM 0 HD2 ARG A 5 2.367 5.675 9.369 1.00 1.45 H new ATOM 0 HD3 ARG A 5 3.663 4.804 10.166 1.00 1.45 H new ATOM 0 HE ARG A 5 3.262 5.120 7.245 1.00 1.15 H new ATOM 0 HH11 ARG A 5 4.854 3.042 9.611 1.00 3.20 H new ATOM 0 HH12 ARG A 5 6.334 2.899 8.657 1.00 3.20 H new ATOM 0 HH21 ARG A 5 5.308 5.180 6.181 1.00 2.64 H new ATOM 0 HH22 ARG A 5 6.588 4.096 6.737 1.00 2.64 H new ATOM 76 N VAL A 6 -0.084 1.603 6.115 1.00 0.51 N ATOM 77 CA VAL A 6 -0.733 1.540 4.817 1.00 0.50 C ATOM 78 C VAL A 6 -2.122 0.953 4.997 1.00 0.52 C ATOM 79 O VAL A 6 -3.125 1.608 4.715 1.00 0.57 O ATOM 80 CB VAL A 6 0.145 0.708 3.860 1.00 0.56 C ATOM 81 CG1 VAL A 6 -0.598 0.173 2.630 1.00 0.74 C ATOM 82 CG2 VAL A 6 1.298 1.589 3.385 1.00 0.52 C ATOM 0 H VAL A 6 0.845 1.183 6.133 1.00 0.51 H new ATOM 0 HA VAL A 6 -0.847 2.531 4.377 1.00 0.50 H new ATOM 0 HB VAL A 6 0.484 -0.164 4.420 1.00 0.56 H new ATOM 0 HG11 VAL A 6 0.091 -0.400 2.010 1.00 0.74 H new ATOM 0 HG12 VAL A 6 -1.418 -0.469 2.951 1.00 0.74 H new ATOM 0 HG13 VAL A 6 -0.996 1.008 2.054 1.00 0.74 H new ATOM 0 HG21 VAL A 6 1.934 1.021 2.706 1.00 0.52 H new ATOM 0 HG22 VAL A 6 0.900 2.461 2.866 1.00 0.52 H new ATOM 0 HG23 VAL A 6 1.885 1.915 4.244 1.00 0.52 H new ATOM 92 N LYS A 7 -2.153 -0.273 5.509 1.00 0.54 N ATOM 93 CA LYS A 7 -3.376 -1.011 5.691 1.00 0.65 C ATOM 94 C LYS A 7 -4.356 -0.149 6.478 1.00 0.66 C ATOM 95 O LYS A 7 -5.417 0.196 5.979 1.00 0.70 O ATOM 96 CB LYS A 7 -3.044 -2.366 6.329 1.00 0.82 C ATOM 97 CG LYS A 7 -4.152 -3.401 6.115 1.00 1.68 C ATOM 98 CD LYS A 7 -3.572 -4.806 6.283 1.00 2.03 C ATOM 99 CE LYS A 7 -4.558 -5.874 5.792 1.00 2.87 C ATOM 100 NZ LYS A 7 -3.898 -7.182 5.624 1.00 2.99 N ATOM 0 H LYS A 7 -1.318 -0.777 5.808 1.00 0.54 H new ATOM 0 HA LYS A 7 -3.871 -1.239 4.747 1.00 0.65 H new ATOM 0 HB2 LYS A 7 -2.112 -2.744 5.908 1.00 0.82 H new ATOM 0 HB3 LYS A 7 -2.879 -2.230 7.398 1.00 0.82 H new ATOM 0 HG2 LYS A 7 -4.958 -3.240 6.831 1.00 1.68 H new ATOM 0 HG3 LYS A 7 -4.582 -3.289 5.120 1.00 1.68 H new ATOM 0 HD2 LYS A 7 -2.638 -4.886 5.727 1.00 2.03 H new ATOM 0 HD3 LYS A 7 -3.334 -4.981 7.332 1.00 2.03 H new ATOM 0 HE2 LYS A 7 -5.378 -5.968 6.503 1.00 2.87 H new ATOM 0 HE3 LYS A 7 -4.993 -5.560 4.843 1.00 2.87 H new ATOM 0 HZ1 LYS A 7 -4.575 -7.864 5.227 1.00 2.99 H new ATOM 0 HZ2 LYS A 7 -3.089 -7.082 4.979 1.00 2.99 H new ATOM 0 HZ3 LYS A 7 -3.564 -7.523 6.548 1.00 2.99 H new ATOM 114 N SER A 8 -4.009 0.249 7.694 1.00 0.72 N ATOM 115 CA SER A 8 -4.979 0.906 8.553 1.00 0.85 C ATOM 116 C SER A 8 -5.528 2.192 7.921 1.00 0.72 C ATOM 117 O SER A 8 -6.692 2.541 8.133 1.00 0.74 O ATOM 118 CB SER A 8 -4.342 1.218 9.911 1.00 1.05 C ATOM 119 OG SER A 8 -3.152 1.972 9.729 1.00 1.61 O ATOM 0 H SER A 8 -3.081 0.131 8.101 1.00 0.72 H new ATOM 0 HA SER A 8 -5.819 0.224 8.688 1.00 0.85 H new ATOM 0 HB2 SER A 8 -5.044 1.775 10.531 1.00 1.05 H new ATOM 0 HB3 SER A 8 -4.117 0.291 10.438 1.00 1.05 H new ATOM 0 HG SER A 8 -2.401 1.364 9.564 1.00 1.61 H new ATOM 125 N LYS A 9 -4.685 2.918 7.180 1.00 0.62 N ATOM 126 CA LYS A 9 -5.102 4.104 6.458 1.00 0.57 C ATOM 127 C LYS A 9 -6.238 3.704 5.516 1.00 0.42 C ATOM 128 O LYS A 9 -7.336 4.238 5.631 1.00 0.46 O ATOM 129 CB LYS A 9 -3.890 4.724 5.725 1.00 0.74 C ATOM 130 CG LYS A 9 -4.147 6.096 5.084 1.00 1.00 C ATOM 131 CD LYS A 9 -3.541 7.292 5.832 1.00 1.21 C ATOM 132 CE LYS A 9 -4.313 7.660 7.104 1.00 2.38 C ATOM 133 NZ LYS A 9 -3.710 7.128 8.344 1.00 3.96 N ATOM 0 H LYS A 9 -3.696 2.692 7.070 1.00 0.62 H new ATOM 0 HA LYS A 9 -5.476 4.876 7.131 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -3.067 4.820 6.433 1.00 0.74 H new ATOM 0 HB3 LYS A 9 -3.563 4.033 4.948 1.00 0.74 H new ATOM 0 HG2 LYS A 9 -3.751 6.085 4.069 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -5.224 6.246 5.004 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -2.508 7.063 6.095 1.00 1.21 H new ATOM 0 HD3 LYS A 9 -3.517 8.155 5.166 1.00 1.21 H new ATOM 0 HE2 LYS A 9 -4.375 8.746 7.178 1.00 2.38 H new ATOM 0 HE3 LYS A 9 -5.334 7.287 7.019 1.00 2.38 H new ATOM 0 HZ1 LYS A 9 -4.285 7.416 9.161 1.00 3.96 H new ATOM 0 HZ2 LYS A 9 -3.674 6.090 8.295 1.00 3.96 H new ATOM 0 HZ3 LYS A 9 -2.746 7.503 8.450 1.00 3.96 H new ATOM 147 N MET A 10 -5.990 2.738 4.630 1.00 0.37 N ATOM 148 CA MET A 10 -6.996 2.196 3.724 1.00 0.40 C ATOM 149 C MET A 10 -8.246 1.796 4.493 1.00 0.36 C ATOM 150 O MET A 10 -9.338 2.182 4.102 1.00 0.48 O ATOM 151 CB MET A 10 -6.438 0.951 3.030 1.00 0.59 C ATOM 152 CG MET A 10 -5.279 1.261 2.096 1.00 2.30 C ATOM 153 SD MET A 10 -3.953 0.052 2.172 1.00 3.35 S ATOM 154 CE MET A 10 -4.881 -1.464 1.946 1.00 1.18 C ATOM 0 H MET A 10 -5.072 2.307 4.523 1.00 0.37 H new ATOM 0 HA MET A 10 -7.249 2.962 2.991 1.00 0.40 H new ATOM 0 HB2 MET A 10 -6.108 0.238 3.785 1.00 0.59 H new ATOM 0 HB3 MET A 10 -7.235 0.469 2.464 1.00 0.59 H new ATOM 0 HG2 MET A 10 -5.652 1.316 1.073 1.00 2.30 H new ATOM 0 HG3 MET A 10 -4.878 2.244 2.342 1.00 2.30 H new ATOM 0 HE1 MET A 10 -4.292 -2.167 1.358 1.00 1.18 H new ATOM 0 HE2 MET A 10 -5.104 -1.903 2.919 1.00 1.18 H new ATOM 0 HE3 MET A 10 -5.813 -1.246 1.424 1.00 1.18 H new ATOM 164 N ILE A 11 -8.102 1.024 5.566 1.00 0.48 N ATOM 165 CA ILE A 11 -9.239 0.527 6.323 1.00 0.62 C ATOM 166 C ILE A 11 -10.141 1.696 6.686 1.00 0.58 C ATOM 167 O ILE A 11 -11.322 1.700 6.340 1.00 0.60 O ATOM 168 CB ILE A 11 -8.775 -0.266 7.561 1.00 0.84 C ATOM 169 CG1 ILE A 11 -8.542 -1.741 7.202 1.00 1.01 C ATOM 170 CG2 ILE A 11 -9.768 -0.203 8.730 1.00 0.99 C ATOM 171 CD1 ILE A 11 -7.279 -1.955 6.373 1.00 1.04 C ATOM 0 H ILE A 11 -7.197 0.728 5.931 1.00 0.48 H new ATOM 0 HA ILE A 11 -9.813 -0.171 5.713 1.00 0.62 H new ATOM 0 HB ILE A 11 -7.847 0.206 7.882 1.00 0.84 H new ATOM 0 HG12 ILE A 11 -8.473 -2.327 8.119 1.00 1.01 H new ATOM 0 HG13 ILE A 11 -9.403 -2.116 6.648 1.00 1.01 H new ATOM 0 HG21 ILE A 11 -9.380 -0.782 9.568 1.00 0.99 H new ATOM 0 HG22 ILE A 11 -9.903 0.834 9.037 1.00 0.99 H new ATOM 0 HG23 ILE A 11 -10.726 -0.617 8.416 1.00 0.99 H new ATOM 0 HD11 ILE A 11 -7.166 -3.016 6.149 1.00 1.04 H new ATOM 0 HD12 ILE A 11 -7.356 -1.394 5.442 1.00 1.04 H new ATOM 0 HD13 ILE A 11 -6.412 -1.608 6.935 1.00 1.04 H new ATOM 183 N GLN A 12 -9.600 2.691 7.386 1.00 0.65 N ATOM 184 CA GLN A 12 -10.447 3.778 7.848 1.00 0.87 C ATOM 185 C GLN A 12 -10.984 4.576 6.651 1.00 0.77 C ATOM 186 O GLN A 12 -12.124 5.041 6.671 1.00 0.90 O ATOM 187 CB GLN A 12 -9.731 4.571 8.949 1.00 1.37 C ATOM 188 CG GLN A 12 -8.822 5.699 8.454 1.00 1.58 C ATOM 189 CD GLN A 12 -9.570 7.017 8.541 1.00 2.35 C ATOM 190 OE1 GLN A 12 -10.458 7.296 7.741 1.00 3.44 O ATOM 191 NE2 GLN A 12 -9.277 7.802 9.563 1.00 3.24 N ATOM 0 H GLN A 12 -8.614 2.765 7.637 1.00 0.65 H new ATOM 0 HA GLN A 12 -11.348 3.406 8.337 1.00 0.87 H new ATOM 0 HB2 GLN A 12 -10.482 4.997 9.615 1.00 1.37 H new ATOM 0 HB3 GLN A 12 -9.134 3.879 9.543 1.00 1.37 H new ATOM 0 HG2 GLN A 12 -7.914 5.742 9.056 1.00 1.58 H new ATOM 0 HG3 GLN A 12 -8.514 5.509 7.426 1.00 1.58 H new ATOM 0 HE21 GLN A 12 -8.533 7.541 10.210 1.00 3.24 H new ATOM 0 HE22 GLN A 12 -9.795 8.669 9.705 1.00 3.24 H new ATOM 200 N LEU A 13 -10.192 4.658 5.580 1.00 0.70 N ATOM 201 CA LEU A 13 -10.558 5.291 4.322 1.00 0.89 C ATOM 202 C LEU A 13 -11.722 4.566 3.646 1.00 0.86 C ATOM 203 O LEU A 13 -12.551 5.219 3.015 1.00 1.18 O ATOM 204 CB LEU A 13 -9.328 5.302 3.396 1.00 0.97 C ATOM 205 CG LEU A 13 -8.544 6.619 3.465 1.00 1.37 C ATOM 206 CD1 LEU A 13 -7.189 6.440 2.774 1.00 2.05 C ATOM 207 CD2 LEU A 13 -9.305 7.737 2.751 1.00 2.02 C ATOM 0 H LEU A 13 -9.248 4.271 5.569 1.00 0.70 H new ATOM 0 HA LEU A 13 -10.885 6.311 4.524 1.00 0.89 H new ATOM 0 HB2 LEU A 13 -8.668 4.477 3.666 1.00 0.97 H new ATOM 0 HB3 LEU A 13 -9.650 5.130 2.369 1.00 0.97 H new ATOM 0 HG LEU A 13 -8.409 6.885 4.513 1.00 1.37 H new ATOM 0 HD11 LEU A 13 -6.630 7.375 2.822 1.00 2.05 H new ATOM 0 HD12 LEU A 13 -6.625 5.654 3.277 1.00 2.05 H new ATOM 0 HD13 LEU A 13 -7.346 6.164 1.731 1.00 2.05 H new ATOM 0 HD21 LEU A 13 -8.733 8.663 2.811 1.00 2.02 H new ATOM 0 HD22 LEU A 13 -9.451 7.468 1.705 1.00 2.02 H new ATOM 0 HD23 LEU A 13 -10.275 7.879 3.227 1.00 2.02 H new ATOM 219 N GLY A 14 -11.798 3.244 3.768 1.00 0.66 N ATOM 220 CA GLY A 14 -12.812 2.401 3.147 1.00 0.84 C ATOM 221 C GLY A 14 -12.231 1.434 2.109 1.00 0.69 C ATOM 222 O GLY A 14 -12.989 0.776 1.397 1.00 0.83 O ATOM 0 H GLY A 14 -11.129 2.711 4.324 1.00 0.66 H new ATOM 0 HA2 GLY A 14 -13.326 1.830 3.920 1.00 0.84 H new ATOM 0 HA3 GLY A 14 -13.560 3.034 2.668 1.00 0.84 H new ATOM 226 N LEU A 15 -10.906 1.332 1.985 1.00 0.60 N ATOM 227 CA LEU A 15 -10.242 0.433 1.059 1.00 0.69 C ATOM 228 C LEU A 15 -9.765 -0.834 1.773 1.00 0.76 C ATOM 229 O LEU A 15 -9.424 -0.814 2.957 1.00 1.04 O ATOM 230 CB LEU A 15 -9.051 1.153 0.416 1.00 0.75 C ATOM 231 CG LEU A 15 -9.372 2.290 -0.566 1.00 1.00 C ATOM 232 CD1 LEU A 15 -10.686 2.072 -1.313 1.00 1.47 C ATOM 233 CD2 LEU A 15 -9.428 3.649 0.131 1.00 2.41 C ATOM 0 H LEU A 15 -10.257 1.888 2.541 1.00 0.60 H new ATOM 0 HA LEU A 15 -10.953 0.139 0.287 1.00 0.69 H new ATOM 0 HB2 LEU A 15 -8.430 1.560 1.214 1.00 0.75 H new ATOM 0 HB3 LEU A 15 -8.450 0.411 -0.109 1.00 0.75 H new ATOM 0 HG LEU A 15 -8.554 2.282 -1.286 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -10.861 2.906 -1.992 1.00 1.47 H new ATOM 0 HD12 LEU A 15 -10.631 1.145 -1.884 1.00 1.47 H new ATOM 0 HD13 LEU A 15 -11.505 2.009 -0.597 1.00 1.47 H new ATOM 0 HD21 LEU A 15 -9.658 4.424 -0.600 1.00 2.41 H new ATOM 0 HD22 LEU A 15 -10.202 3.633 0.898 1.00 2.41 H new ATOM 0 HD23 LEU A 15 -8.464 3.861 0.593 1.00 2.41 H new ATOM 245 N ASN A 16 -9.702 -1.935 1.027 1.00 0.60 N ATOM 246 CA ASN A 16 -9.146 -3.222 1.436 1.00 0.59 C ATOM 247 C ASN A 16 -7.933 -3.525 0.567 1.00 0.60 C ATOM 248 O ASN A 16 -7.564 -2.736 -0.301 1.00 0.70 O ATOM 249 CB ASN A 16 -10.236 -4.293 1.296 1.00 0.64 C ATOM 250 CG ASN A 16 -9.890 -5.708 1.730 1.00 2.15 C ATOM 251 OD1 ASN A 16 -9.047 -5.914 2.600 1.00 3.62 O ATOM 252 ND2 ASN A 16 -10.514 -6.696 1.115 1.00 2.65 N ATOM 0 H ASN A 16 -10.056 -1.954 0.071 1.00 0.60 H new ATOM 0 HA ASN A 16 -8.821 -3.205 2.476 1.00 0.59 H new ATOM 0 HB2 ASN A 16 -11.103 -3.968 1.871 1.00 0.64 H new ATOM 0 HB3 ASN A 16 -10.541 -4.327 0.250 1.00 0.64 H new ATOM 0 HD21 ASN A 16 -10.301 -7.663 1.358 1.00 2.65 H new ATOM 0 HD22 ASN A 16 -11.209 -6.492 0.397 1.00 2.65 H new ATOM 259 N GLN A 17 -7.308 -4.669 0.810 1.00 0.58 N ATOM 260 CA GLN A 17 -6.101 -5.111 0.118 1.00 0.60 C ATOM 261 C GLN A 17 -6.328 -5.121 -1.395 1.00 0.55 C ATOM 262 O GLN A 17 -5.546 -4.534 -2.135 1.00 0.62 O ATOM 263 CB GLN A 17 -5.646 -6.499 0.597 1.00 0.72 C ATOM 264 CG GLN A 17 -5.240 -6.560 2.072 1.00 0.75 C ATOM 265 CD GLN A 17 -4.886 -7.997 2.448 1.00 0.78 C ATOM 266 OE1 GLN A 17 -5.736 -8.885 2.386 1.00 1.74 O ATOM 267 NE2 GLN A 17 -3.653 -8.267 2.859 1.00 0.95 N ATOM 0 H GLN A 17 -7.633 -5.334 1.512 1.00 0.58 H new ATOM 0 HA GLN A 17 -5.308 -4.402 0.355 1.00 0.60 H new ATOM 0 HB2 GLN A 17 -6.453 -7.211 0.426 1.00 0.72 H new ATOM 0 HB3 GLN A 17 -4.802 -6.821 -0.013 1.00 0.72 H new ATOM 0 HG2 GLN A 17 -4.387 -5.906 2.252 1.00 0.75 H new ATOM 0 HG3 GLN A 17 -6.056 -6.200 2.699 1.00 0.75 H new ATOM 0 HE21 GLN A 17 -2.957 -7.523 2.906 1.00 0.95 H new ATOM 0 HE22 GLN A 17 -3.402 -9.218 3.127 1.00 0.95 H new ATOM 276 N ALA A 18 -7.388 -5.780 -1.861 1.00 0.55 N ATOM 277 CA ALA A 18 -7.753 -5.805 -3.271 1.00 0.52 C ATOM 278 C ALA A 18 -7.840 -4.389 -3.844 1.00 0.47 C ATOM 279 O ALA A 18 -7.170 -4.050 -4.815 1.00 0.46 O ATOM 280 CB ALA A 18 -9.088 -6.531 -3.431 1.00 0.63 C ATOM 0 H ALA A 18 -8.020 -6.314 -1.264 1.00 0.55 H new ATOM 0 HA ALA A 18 -6.980 -6.336 -3.826 1.00 0.52 H new ATOM 0 HB1 ALA A 18 -9.366 -6.553 -4.485 1.00 0.63 H new ATOM 0 HB2 ALA A 18 -8.994 -7.551 -3.059 1.00 0.63 H new ATOM 0 HB3 ALA A 18 -9.857 -6.007 -2.863 1.00 0.63 H new ATOM 286 N GLU A 19 -8.658 -3.554 -3.211 1.00 0.53 N ATOM 287 CA GLU A 19 -8.909 -2.188 -3.634 1.00 0.54 C ATOM 288 C GLU A 19 -7.589 -1.429 -3.791 1.00 0.39 C ATOM 289 O GLU A 19 -7.330 -0.771 -4.798 1.00 0.46 O ATOM 290 CB GLU A 19 -9.786 -1.502 -2.581 1.00 0.83 C ATOM 291 CG GLU A 19 -11.055 -2.293 -2.202 1.00 1.64 C ATOM 292 CD GLU A 19 -12.030 -2.364 -3.360 1.00 1.65 C ATOM 293 OE1 GLU A 19 -12.070 -1.429 -4.182 1.00 2.16 O ATOM 294 OE2 GLU A 19 -12.772 -3.363 -3.433 1.00 2.49 O ATOM 0 H GLU A 19 -9.174 -3.818 -2.372 1.00 0.53 H new ATOM 0 HA GLU A 19 -9.418 -2.191 -4.598 1.00 0.54 H new ATOM 0 HB2 GLU A 19 -9.192 -1.337 -1.682 1.00 0.83 H new ATOM 0 HB3 GLU A 19 -10.081 -0.521 -2.953 1.00 0.83 H new ATOM 0 HG2 GLU A 19 -10.778 -3.302 -1.895 1.00 1.64 H new ATOM 0 HG3 GLU A 19 -11.538 -1.821 -1.347 1.00 1.64 H new ATOM 301 N LEU A 20 -6.748 -1.522 -2.763 1.00 0.43 N ATOM 302 CA LEU A 20 -5.412 -0.966 -2.774 1.00 0.56 C ATOM 303 C LEU A 20 -4.663 -1.492 -3.996 1.00 0.51 C ATOM 304 O LEU A 20 -4.164 -0.703 -4.791 1.00 0.62 O ATOM 305 CB LEU A 20 -4.728 -1.311 -1.442 1.00 0.75 C ATOM 306 CG LEU A 20 -3.254 -0.919 -1.360 1.00 0.99 C ATOM 307 CD1 LEU A 20 -3.117 0.585 -1.141 1.00 1.34 C ATOM 308 CD2 LEU A 20 -2.371 -1.722 -0.400 1.00 1.37 C ATOM 0 H LEU A 20 -6.986 -1.994 -1.891 1.00 0.43 H new ATOM 0 HA LEU A 20 -5.426 0.121 -2.858 1.00 0.56 H new ATOM 0 HB2 LEU A 20 -5.267 -0.816 -0.634 1.00 0.75 H new ATOM 0 HB3 LEU A 20 -4.814 -2.384 -1.272 1.00 0.75 H new ATOM 0 HG LEU A 20 -2.848 -1.197 -2.333 1.00 0.99 H new ATOM 0 HD11 LEU A 20 -2.061 0.850 -1.085 1.00 1.34 H new ATOM 0 HD12 LEU A 20 -3.581 1.117 -1.971 1.00 1.34 H new ATOM 0 HD13 LEU A 20 -3.611 0.864 -0.210 1.00 1.34 H new ATOM 0 HD21 LEU A 20 -1.351 -1.341 -0.439 1.00 1.37 H new ATOM 0 HD22 LEU A 20 -2.756 -1.625 0.615 1.00 1.37 H new ATOM 0 HD23 LEU A 20 -2.378 -2.772 -0.692 1.00 1.37 H new ATOM 320 N ALA A 21 -4.574 -2.813 -4.151 1.00 0.40 N ATOM 321 CA ALA A 21 -3.868 -3.442 -5.257 1.00 0.40 C ATOM 322 C ALA A 21 -4.316 -2.846 -6.590 1.00 0.43 C ATOM 323 O ALA A 21 -3.470 -2.585 -7.446 1.00 0.49 O ATOM 324 CB ALA A 21 -4.086 -4.957 -5.246 1.00 0.46 C ATOM 0 H ALA A 21 -4.996 -3.479 -3.504 1.00 0.40 H new ATOM 0 HA ALA A 21 -2.802 -3.248 -5.135 1.00 0.40 H new ATOM 0 HB1 ALA A 21 -3.550 -5.408 -6.081 1.00 0.46 H new ATOM 0 HB2 ALA A 21 -3.713 -5.371 -4.309 1.00 0.46 H new ATOM 0 HB3 ALA A 21 -5.150 -5.172 -5.340 1.00 0.46 H new ATOM 330 N GLN A 22 -5.626 -2.628 -6.746 1.00 0.45 N ATOM 331 CA GLN A 22 -6.213 -1.993 -7.913 1.00 0.52 C ATOM 332 C GLN A 22 -5.581 -0.618 -8.128 1.00 0.41 C ATOM 333 O GLN A 22 -4.970 -0.373 -9.166 1.00 0.43 O ATOM 334 CB GLN A 22 -7.743 -1.889 -7.768 1.00 0.70 C ATOM 335 CG GLN A 22 -8.421 -1.775 -9.141 1.00 1.25 C ATOM 336 CD GLN A 22 -9.692 -0.926 -9.112 1.00 2.21 C ATOM 337 OE1 GLN A 22 -9.622 0.287 -8.905 1.00 3.50 O ATOM 338 NE2 GLN A 22 -10.851 -1.514 -9.377 1.00 2.79 N ATOM 0 H GLN A 22 -6.316 -2.897 -6.045 1.00 0.45 H new ATOM 0 HA GLN A 22 -6.009 -2.607 -8.790 1.00 0.52 H new ATOM 0 HB2 GLN A 22 -8.122 -2.766 -7.243 1.00 0.70 H new ATOM 0 HB3 GLN A 22 -7.996 -1.020 -7.161 1.00 0.70 H new ATOM 0 HG2 GLN A 22 -7.718 -1.342 -9.852 1.00 1.25 H new ATOM 0 HG3 GLN A 22 -8.666 -2.774 -9.503 1.00 1.25 H new ATOM 0 HE21 GLN A 22 -10.886 -2.519 -9.545 1.00 2.79 H new ATOM 0 HE22 GLN A 22 -11.707 -0.961 -9.413 1.00 2.79 H new ATOM 347 N LYS A 23 -5.734 0.281 -7.155 1.00 0.44 N ATOM 348 CA LYS A 23 -5.249 1.651 -7.272 1.00 0.52 C ATOM 349 C LYS A 23 -3.748 1.652 -7.578 1.00 0.50 C ATOM 350 O LYS A 23 -3.296 2.246 -8.557 1.00 0.74 O ATOM 351 CB LYS A 23 -5.557 2.429 -5.985 1.00 0.85 C ATOM 352 CG LYS A 23 -7.063 2.601 -5.736 1.00 1.11 C ATOM 353 CD LYS A 23 -7.265 3.419 -4.453 1.00 1.42 C ATOM 354 CE LYS A 23 -8.710 3.381 -3.936 1.00 1.93 C ATOM 355 NZ LYS A 23 -9.694 3.925 -4.889 1.00 2.71 N ATOM 0 H LYS A 23 -6.196 0.078 -6.268 1.00 0.44 H new ATOM 0 HA LYS A 23 -5.761 2.147 -8.097 1.00 0.52 H new ATOM 0 HB2 LYS A 23 -5.111 1.910 -5.137 1.00 0.85 H new ATOM 0 HB3 LYS A 23 -5.088 3.412 -6.040 1.00 0.85 H new ATOM 0 HG2 LYS A 23 -7.530 3.106 -6.582 1.00 1.11 H new ATOM 0 HG3 LYS A 23 -7.543 1.627 -5.641 1.00 1.11 H new ATOM 0 HD2 LYS A 23 -6.598 3.040 -3.679 1.00 1.42 H new ATOM 0 HD3 LYS A 23 -6.980 4.454 -4.640 1.00 1.42 H new ATOM 0 HE2 LYS A 23 -8.976 2.350 -3.701 1.00 1.93 H new ATOM 0 HE3 LYS A 23 -8.769 3.945 -3.005 1.00 1.93 H new ATOM 0 HZ1 LYS A 23 -10.646 3.868 -4.475 1.00 2.71 H new ATOM 0 HZ2 LYS A 23 -9.465 4.918 -5.095 1.00 2.71 H new ATOM 0 HZ3 LYS A 23 -9.666 3.373 -5.770 1.00 2.71 H new ATOM 369 N VAL A 24 -2.970 0.943 -6.765 1.00 0.43 N ATOM 370 CA VAL A 24 -1.534 0.798 -6.937 1.00 0.42 C ATOM 371 C VAL A 24 -1.223 0.287 -8.346 1.00 0.44 C ATOM 372 O VAL A 24 -0.279 0.740 -8.986 1.00 0.60 O ATOM 373 CB VAL A 24 -0.993 -0.187 -5.899 1.00 0.36 C ATOM 374 CG1 VAL A 24 0.523 -0.368 -6.042 1.00 0.39 C ATOM 375 CG2 VAL A 24 -1.271 0.188 -4.443 1.00 0.40 C ATOM 0 H VAL A 24 -3.331 0.444 -5.952 1.00 0.43 H new ATOM 0 HA VAL A 24 -1.057 1.769 -6.800 1.00 0.42 H new ATOM 0 HB VAL A 24 -1.534 -1.108 -6.115 1.00 0.36 H new ATOM 0 HG11 VAL A 24 0.878 -1.074 -5.291 1.00 0.39 H new ATOM 0 HG12 VAL A 24 0.751 -0.751 -7.036 1.00 0.39 H new ATOM 0 HG13 VAL A 24 1.019 0.592 -5.901 1.00 0.39 H new ATOM 0 HG21 VAL A 24 -0.849 -0.571 -3.785 1.00 0.40 H new ATOM 0 HG22 VAL A 24 -0.816 1.153 -4.223 1.00 0.40 H new ATOM 0 HG23 VAL A 24 -2.347 0.249 -4.282 1.00 0.40 H new ATOM 385 N GLY A 25 -1.998 -0.692 -8.804 1.00 0.38 N ATOM 386 CA GLY A 25 -1.724 -1.435 -10.019 1.00 0.47 C ATOM 387 C GLY A 25 -0.644 -2.476 -9.742 1.00 0.56 C ATOM 388 O GLY A 25 0.271 -2.660 -10.542 1.00 0.89 O ATOM 0 H GLY A 25 -2.849 -0.993 -8.328 1.00 0.38 H new ATOM 0 HA2 GLY A 25 -2.632 -1.922 -10.373 1.00 0.47 H new ATOM 0 HA3 GLY A 25 -1.398 -0.757 -10.808 1.00 0.47 H new ATOM 392 N THR A 26 -0.719 -3.160 -8.600 1.00 0.49 N ATOM 393 CA THR A 26 0.063 -4.370 -8.368 1.00 0.63 C ATOM 394 C THR A 26 -0.895 -5.557 -8.289 1.00 0.70 C ATOM 395 O THR A 26 -2.112 -5.399 -8.400 1.00 0.71 O ATOM 396 CB THR A 26 0.956 -4.213 -7.122 1.00 0.70 C ATOM 397 OG1 THR A 26 1.661 -5.405 -6.840 1.00 0.88 O ATOM 398 CG2 THR A 26 0.171 -3.870 -5.856 1.00 0.62 C ATOM 0 H THR A 26 -1.318 -2.893 -7.818 1.00 0.49 H new ATOM 0 HA THR A 26 0.750 -4.551 -9.194 1.00 0.63 H new ATOM 0 HB THR A 26 1.631 -3.394 -7.371 1.00 0.70 H new ATOM 0 HG1 THR A 26 2.431 -5.202 -6.269 1.00 0.88 H new ATOM 0 HG21 THR A 26 0.859 -3.774 -5.016 1.00 0.62 H new ATOM 0 HG22 THR A 26 -0.359 -2.929 -6.001 1.00 0.62 H new ATOM 0 HG23 THR A 26 -0.547 -4.663 -5.647 1.00 0.62 H new ATOM 406 N THR A 27 -0.341 -6.743 -8.069 1.00 0.79 N ATOM 407 CA THR A 27 -1.086 -7.962 -7.892 1.00 0.84 C ATOM 408 C THR A 27 -1.715 -7.899 -6.504 1.00 0.88 C ATOM 409 O THR A 27 -1.151 -7.265 -5.604 1.00 0.94 O ATOM 410 CB THR A 27 -0.087 -9.124 -8.003 1.00 0.89 C ATOM 411 OG1 THR A 27 0.892 -8.990 -6.986 1.00 1.20 O ATOM 412 CG2 THR A 27 0.646 -9.090 -9.349 1.00 0.86 C ATOM 0 H THR A 27 0.668 -6.876 -8.009 1.00 0.79 H new ATOM 0 HA THR A 27 -1.871 -8.099 -8.635 1.00 0.84 H new ATOM 0 HB THR A 27 -0.641 -10.058 -7.908 1.00 0.89 H new ATOM 0 HG1 THR A 27 1.122 -9.875 -6.635 1.00 1.20 H new ATOM 0 HG21 THR A 27 1.347 -9.923 -9.403 1.00 0.86 H new ATOM 0 HG22 THR A 27 -0.078 -9.173 -10.160 1.00 0.86 H new ATOM 0 HG23 THR A 27 1.191 -8.150 -9.443 1.00 0.86 H new ATOM 420 N GLN A 28 -2.858 -8.552 -6.300 1.00 0.92 N ATOM 421 CA GLN A 28 -3.412 -8.666 -4.958 1.00 0.97 C ATOM 422 C GLN A 28 -2.393 -9.396 -4.072 1.00 1.01 C ATOM 423 O GLN A 28 -2.124 -8.964 -2.951 1.00 0.98 O ATOM 424 CB GLN A 28 -4.811 -9.302 -5.015 1.00 1.18 C ATOM 425 CG GLN A 28 -5.682 -8.989 -3.787 1.00 1.51 C ATOM 426 CD GLN A 28 -5.411 -9.867 -2.574 1.00 1.46 C ATOM 427 OE1 GLN A 28 -4.574 -10.769 -2.616 1.00 3.02 O ATOM 428 NE2 GLN A 28 -6.122 -9.624 -1.483 1.00 1.97 N ATOM 0 H GLN A 28 -3.407 -9.001 -7.033 1.00 0.92 H new ATOM 0 HA GLN A 28 -3.574 -7.691 -4.499 1.00 0.97 H new ATOM 0 HB2 GLN A 28 -5.323 -8.953 -5.911 1.00 1.18 H new ATOM 0 HB3 GLN A 28 -4.706 -10.383 -5.109 1.00 1.18 H new ATOM 0 HG2 GLN A 28 -5.528 -7.947 -3.506 1.00 1.51 H new ATOM 0 HG3 GLN A 28 -6.730 -9.093 -4.066 1.00 1.51 H new ATOM 0 HE21 GLN A 28 -6.808 -8.869 -1.479 1.00 1.97 H new ATOM 0 HE22 GLN A 28 -5.983 -10.192 -0.647 1.00 1.97 H new ATOM 437 N GLN A 29 -1.760 -10.441 -4.614 1.00 1.10 N ATOM 438 CA GLN A 29 -0.675 -11.162 -3.979 1.00 1.17 C ATOM 439 C GLN A 29 0.337 -10.208 -3.345 1.00 1.14 C ATOM 440 O GLN A 29 0.663 -10.362 -2.167 1.00 1.28 O ATOM 441 CB GLN A 29 0.012 -12.080 -5.003 1.00 1.19 C ATOM 442 CG GLN A 29 -0.280 -13.561 -4.727 1.00 2.05 C ATOM 443 CD GLN A 29 0.635 -14.479 -5.530 1.00 2.51 C ATOM 444 OE1 GLN A 29 1.288 -15.370 -4.987 1.00 3.76 O ATOM 445 NE2 GLN A 29 0.695 -14.297 -6.840 1.00 3.09 N ATOM 0 H GLN A 29 -2.002 -10.812 -5.533 1.00 1.10 H new ATOM 0 HA GLN A 29 -1.094 -11.771 -3.178 1.00 1.17 H new ATOM 0 HB2 GLN A 29 -0.328 -11.823 -6.006 1.00 1.19 H new ATOM 0 HB3 GLN A 29 1.089 -11.911 -4.978 1.00 1.19 H new ATOM 0 HG2 GLN A 29 -0.155 -13.764 -3.663 1.00 2.05 H new ATOM 0 HG3 GLN A 29 -1.319 -13.778 -4.973 1.00 2.05 H new ATOM 0 HE21 GLN A 29 0.149 -13.555 -7.277 1.00 3.09 H new ATOM 0 HE22 GLN A 29 1.287 -14.899 -7.412 1.00 3.09 H new ATOM 454 N SER A 30 0.852 -9.223 -4.090 1.00 0.98 N ATOM 455 CA SER A 30 1.920 -8.421 -3.520 1.00 0.93 C ATOM 456 C SER A 30 1.456 -7.601 -2.317 1.00 0.75 C ATOM 457 O SER A 30 2.311 -7.124 -1.572 1.00 0.62 O ATOM 458 CB SER A 30 2.616 -7.526 -4.540 1.00 0.83 C ATOM 459 OG SER A 30 3.903 -7.208 -4.034 1.00 1.34 O ATOM 0 H SER A 30 0.562 -8.977 -5.036 1.00 0.98 H new ATOM 0 HA SER A 30 2.658 -9.144 -3.173 1.00 0.93 H new ATOM 0 HB2 SER A 30 2.699 -8.035 -5.501 1.00 0.83 H new ATOM 0 HB3 SER A 30 2.037 -6.618 -4.709 1.00 0.83 H new ATOM 0 HG SER A 30 3.966 -6.242 -3.883 1.00 1.34 H new ATOM 465 N ILE A 31 0.152 -7.396 -2.121 1.00 0.84 N ATOM 466 CA ILE A 31 -0.323 -6.708 -0.934 1.00 0.69 C ATOM 467 C ILE A 31 -0.171 -7.631 0.274 1.00 0.71 C ATOM 468 O ILE A 31 0.412 -7.223 1.275 1.00 0.63 O ATOM 469 CB ILE A 31 -1.750 -6.180 -1.118 1.00 0.68 C ATOM 470 CG1 ILE A 31 -1.885 -5.285 -2.365 1.00 0.80 C ATOM 471 CG2 ILE A 31 -2.171 -5.422 0.147 1.00 0.74 C ATOM 472 CD1 ILE A 31 -0.806 -4.209 -2.535 1.00 0.76 C ATOM 0 H ILE A 31 -0.581 -7.695 -2.764 1.00 0.84 H new ATOM 0 HA ILE A 31 0.286 -5.822 -0.756 1.00 0.69 H new ATOM 0 HB ILE A 31 -2.413 -7.031 -1.276 1.00 0.68 H new ATOM 0 HG12 ILE A 31 -1.878 -5.923 -3.249 1.00 0.80 H new ATOM 0 HG13 ILE A 31 -2.858 -4.795 -2.333 1.00 0.80 H new ATOM 0 HG21 ILE A 31 -3.186 -5.043 0.023 1.00 0.74 H new ATOM 0 HG22 ILE A 31 -2.137 -6.096 1.003 1.00 0.74 H new ATOM 0 HG23 ILE A 31 -1.490 -4.588 0.315 1.00 0.74 H new ATOM 0 HD11 ILE A 31 -1.000 -3.640 -3.444 1.00 0.76 H new ATOM 0 HD12 ILE A 31 -0.823 -3.538 -1.676 1.00 0.76 H new ATOM 0 HD13 ILE A 31 0.173 -4.683 -2.606 1.00 0.76 H new ATOM 484 N GLU A 32 -0.602 -8.892 0.191 1.00 0.86 N ATOM 485 CA GLU A 32 -0.311 -9.794 1.298 1.00 0.83 C ATOM 486 C GLU A 32 1.208 -9.921 1.463 1.00 0.59 C ATOM 487 O GLU A 32 1.715 -10.038 2.580 1.00 0.66 O ATOM 488 CB GLU A 32 -0.994 -11.157 1.150 1.00 1.30 C ATOM 489 CG GLU A 32 -0.757 -11.945 2.448 1.00 1.49 C ATOM 490 CD GLU A 32 -1.522 -13.238 2.484 1.00 2.58 C ATOM 491 OE1 GLU A 32 -2.762 -13.189 2.413 1.00 4.12 O ATOM 492 OE2 GLU A 32 -0.867 -14.294 2.547 1.00 2.79 O ATOM 0 H GLU A 32 -1.125 -9.293 -0.588 1.00 0.86 H new ATOM 0 HA GLU A 32 -0.730 -9.364 2.208 1.00 0.83 H new ATOM 0 HB2 GLU A 32 -2.061 -11.032 0.969 1.00 1.30 H new ATOM 0 HB3 GLU A 32 -0.587 -11.697 0.295 1.00 1.30 H new ATOM 0 HG2 GLU A 32 0.308 -12.153 2.553 1.00 1.49 H new ATOM 0 HG3 GLU A 32 -1.048 -11.331 3.300 1.00 1.49 H new ATOM 499 N GLN A 33 1.956 -9.877 0.362 1.00 0.67 N ATOM 500 CA GLN A 33 3.398 -9.842 0.444 1.00 0.75 C ATOM 501 C GLN A 33 3.872 -8.566 1.171 1.00 0.72 C ATOM 502 O GLN A 33 4.859 -8.611 1.899 1.00 0.81 O ATOM 503 CB GLN A 33 4.028 -10.061 -0.936 1.00 0.98 C ATOM 504 CG GLN A 33 5.201 -11.050 -0.871 1.00 1.57 C ATOM 505 CD GLN A 33 4.760 -12.504 -1.000 1.00 3.36 C ATOM 506 OE1 GLN A 33 4.354 -13.130 -0.022 1.00 4.78 O ATOM 507 NE2 GLN A 33 4.873 -13.072 -2.191 1.00 4.12 N ATOM 0 H GLN A 33 1.582 -9.865 -0.587 1.00 0.67 H new ATOM 0 HA GLN A 33 3.750 -10.672 1.056 1.00 0.75 H new ATOM 0 HB2 GLN A 33 3.272 -10.437 -1.626 1.00 0.98 H new ATOM 0 HB3 GLN A 33 4.377 -9.108 -1.333 1.00 0.98 H new ATOM 0 HG2 GLN A 33 5.909 -10.819 -1.667 1.00 1.57 H new ATOM 0 HG3 GLN A 33 5.729 -10.918 0.074 1.00 1.57 H new ATOM 0 HE21 GLN A 33 5.213 -12.529 -2.985 1.00 4.12 H new ATOM 0 HE22 GLN A 33 4.620 -14.052 -2.314 1.00 4.12 H new ATOM 516 N LEU A 34 3.186 -7.430 1.027 1.00 0.79 N ATOM 517 CA LEU A 34 3.466 -6.246 1.836 1.00 0.83 C ATOM 518 C LEU A 34 3.378 -6.600 3.322 1.00 0.69 C ATOM 519 O LEU A 34 4.347 -6.394 4.051 1.00 0.88 O ATOM 520 CB LEU A 34 2.601 -5.050 1.452 1.00 1.31 C ATOM 521 CG LEU A 34 3.084 -3.750 2.116 1.00 1.68 C ATOM 522 CD1 LEU A 34 4.601 -3.498 2.093 1.00 1.62 C ATOM 523 CD2 LEU A 34 2.420 -2.618 1.351 1.00 2.82 C ATOM 0 H LEU A 34 2.430 -7.307 0.354 1.00 0.79 H new ATOM 0 HA LEU A 34 4.487 -5.924 1.629 1.00 0.83 H new ATOM 0 HB2 LEU A 34 2.611 -4.929 0.369 1.00 1.31 H new ATOM 0 HB3 LEU A 34 1.568 -5.242 1.742 1.00 1.31 H new ATOM 0 HG LEU A 34 2.823 -3.821 3.172 1.00 1.68 H new ATOM 0 HD11 LEU A 34 4.820 -2.553 2.590 1.00 1.62 H new ATOM 0 HD12 LEU A 34 5.112 -4.308 2.613 1.00 1.62 H new ATOM 0 HD13 LEU A 34 4.947 -3.454 1.060 1.00 1.62 H new ATOM 0 HD21 LEU A 34 2.725 -1.662 1.777 1.00 2.82 H new ATOM 0 HD22 LEU A 34 2.721 -2.661 0.304 1.00 2.82 H new ATOM 0 HD23 LEU A 34 1.337 -2.717 1.422 1.00 2.82 H new ATOM 535 N GLU A 35 2.266 -7.203 3.749 1.00 0.87 N ATOM 536 CA GLU A 35 2.130 -7.766 5.082 1.00 1.41 C ATOM 537 C GLU A 35 3.251 -8.774 5.386 1.00 1.62 C ATOM 538 O GLU A 35 3.669 -8.907 6.537 1.00 2.23 O ATOM 539 CB GLU A 35 0.738 -8.401 5.231 1.00 1.73 C ATOM 540 CG GLU A 35 -0.344 -7.427 5.711 1.00 1.68 C ATOM 541 CD GLU A 35 -0.752 -6.401 4.671 1.00 2.37 C ATOM 542 OE1 GLU A 35 -0.091 -5.343 4.636 1.00 3.61 O ATOM 543 OE2 GLU A 35 -1.802 -6.639 4.032 1.00 3.38 O ATOM 0 H GLU A 35 1.433 -7.312 3.171 1.00 0.87 H new ATOM 0 HA GLU A 35 2.228 -6.965 5.814 1.00 1.41 H new ATOM 0 HB2 GLU A 35 0.436 -8.819 4.271 1.00 1.73 H new ATOM 0 HB3 GLU A 35 0.802 -9.232 5.934 1.00 1.73 H new ATOM 0 HG2 GLU A 35 -1.224 -7.996 6.011 1.00 1.68 H new ATOM 0 HG3 GLU A 35 0.017 -6.907 6.598 1.00 1.68 H new ATOM 550 N ASN A 36 3.735 -9.506 4.382 1.00 1.50 N ATOM 551 CA ASN A 36 4.837 -10.456 4.526 1.00 2.10 C ATOM 552 C ASN A 36 6.151 -9.731 4.830 1.00 2.18 C ATOM 553 O ASN A 36 7.027 -10.296 5.486 1.00 2.83 O ATOM 554 CB ASN A 36 4.933 -11.369 3.299 1.00 2.35 C ATOM 555 CG ASN A 36 5.660 -12.680 3.553 1.00 2.66 C ATOM 556 OD1 ASN A 36 6.254 -12.902 4.604 1.00 2.88 O ATOM 557 ND2 ASN A 36 5.594 -13.591 2.592 1.00 3.22 N ATOM 0 H ASN A 36 3.367 -9.454 3.432 1.00 1.50 H new ATOM 0 HA ASN A 36 4.633 -11.100 5.381 1.00 2.10 H new ATOM 0 HB2 ASN A 36 3.926 -11.588 2.943 1.00 2.35 H new ATOM 0 HB3 ASN A 36 5.444 -10.832 2.500 1.00 2.35 H new ATOM 0 HD21 ASN A 36 6.042 -14.498 2.718 1.00 3.22 H new ATOM 0 HD22 ASN A 36 5.095 -13.384 1.727 1.00 3.22 H new ATOM 564 N GLY A 37 6.279 -8.467 4.422 1.00 1.69 N ATOM 565 CA GLY A 37 7.308 -7.557 4.908 1.00 1.80 C ATOM 566 C GLY A 37 8.360 -7.279 3.845 1.00 2.17 C ATOM 567 O GLY A 37 9.493 -7.755 3.939 1.00 2.92 O ATOM 0 H GLY A 37 5.658 -8.044 3.733 1.00 1.69 H new ATOM 0 HA2 GLY A 37 6.847 -6.619 5.218 1.00 1.80 H new ATOM 0 HA3 GLY A 37 7.785 -7.985 5.790 1.00 1.80 H new ATOM 571 N LYS A 38 8.020 -6.473 2.837 1.00 2.57 N ATOM 572 CA LYS A 38 8.930 -6.098 1.757 1.00 3.59 C ATOM 573 C LYS A 38 9.707 -4.817 2.086 1.00 3.34 C ATOM 574 O LYS A 38 9.938 -3.994 1.209 1.00 4.65 O ATOM 575 CB LYS A 38 8.168 -5.977 0.437 1.00 4.73 C ATOM 576 CG LYS A 38 7.176 -7.116 0.166 1.00 5.46 C ATOM 577 CD LYS A 38 7.652 -8.550 0.450 1.00 5.02 C ATOM 578 CE LYS A 38 8.549 -9.191 -0.611 1.00 6.13 C ATOM 579 NZ LYS A 38 9.946 -8.741 -0.533 1.00 6.93 N ATOM 0 H LYS A 38 7.092 -6.058 2.748 1.00 2.57 H new ATOM 0 HA LYS A 38 9.671 -6.890 1.648 1.00 3.59 H new ATOM 0 HB2 LYS A 38 7.626 -5.031 0.431 1.00 4.73 H new ATOM 0 HB3 LYS A 38 8.888 -5.937 -0.381 1.00 4.73 H new ATOM 0 HG2 LYS A 38 6.282 -6.933 0.762 1.00 5.46 H new ATOM 0 HG3 LYS A 38 6.878 -7.061 -0.881 1.00 5.46 H new ATOM 0 HD2 LYS A 38 8.190 -8.550 1.398 1.00 5.02 H new ATOM 0 HD3 LYS A 38 6.774 -9.182 0.582 1.00 5.02 H new ATOM 0 HE2 LYS A 38 8.516 -10.275 -0.500 1.00 6.13 H new ATOM 0 HE3 LYS A 38 8.154 -8.960 -1.600 1.00 6.13 H new ATOM 0 HZ1 LYS A 38 10.532 -9.317 -1.170 1.00 6.93 H new ATOM 0 HZ2 LYS A 38 10.005 -7.742 -0.816 1.00 6.93 H new ATOM 0 HZ3 LYS A 38 10.290 -8.845 0.443 1.00 6.93 H new ATOM 593 N THR A 39 10.072 -4.665 3.354 1.00 2.44 N ATOM 594 CA THR A 39 10.800 -3.545 3.927 1.00 2.97 C ATOM 595 C THR A 39 10.025 -2.224 3.945 1.00 2.62 C ATOM 596 O THR A 39 8.885 -2.133 3.492 1.00 2.41 O ATOM 597 CB THR A 39 12.267 -3.477 3.496 1.00 4.32 C ATOM 598 OG1 THR A 39 13.017 -2.780 4.476 1.00 6.47 O ATOM 599 CG2 THR A 39 12.414 -2.769 2.173 1.00 3.67 C ATOM 0 H THR A 39 9.850 -5.372 4.055 1.00 2.44 H new ATOM 0 HA THR A 39 10.878 -3.764 4.992 1.00 2.97 H new ATOM 0 HB THR A 39 12.636 -4.497 3.390 1.00 4.32 H new ATOM 0 HG1 THR A 39 13.957 -2.738 4.200 1.00 6.47 H new ATOM 0 HG21 THR A 39 13.467 -2.736 1.893 1.00 3.67 H new ATOM 0 HG22 THR A 39 11.852 -3.306 1.409 1.00 3.67 H new ATOM 0 HG23 THR A 39 12.030 -1.753 2.260 1.00 3.67 H new ATOM 607 N LYS A 40 10.682 -1.192 4.476 1.00 3.00 N ATOM 608 CA LYS A 40 10.172 0.165 4.535 1.00 3.02 C ATOM 609 C LYS A 40 10.035 0.725 3.121 1.00 2.43 C ATOM 610 O LYS A 40 9.172 1.560 2.872 1.00 2.60 O ATOM 611 CB LYS A 40 11.107 1.059 5.363 1.00 3.72 C ATOM 612 CG LYS A 40 11.068 0.792 6.880 1.00 3.89 C ATOM 613 CD LYS A 40 12.390 0.256 7.453 1.00 3.62 C ATOM 614 CE LYS A 40 12.495 -1.274 7.487 1.00 3.60 C ATOM 615 NZ LYS A 40 13.881 -1.734 7.716 1.00 4.37 N ATOM 0 H LYS A 40 11.611 -1.287 4.887 1.00 3.00 H new ATOM 0 HA LYS A 40 9.194 0.150 5.015 1.00 3.02 H new ATOM 0 HB2 LYS A 40 12.129 0.921 5.009 1.00 3.72 H new ATOM 0 HB3 LYS A 40 10.845 2.102 5.183 1.00 3.72 H new ATOM 0 HG2 LYS A 40 10.809 1.717 7.395 1.00 3.89 H new ATOM 0 HG3 LYS A 40 10.274 0.076 7.093 1.00 3.89 H new ATOM 0 HD2 LYS A 40 13.215 0.651 6.860 1.00 3.62 H new ATOM 0 HD3 LYS A 40 12.514 0.639 8.466 1.00 3.62 H new ATOM 0 HE2 LYS A 40 11.850 -1.663 8.275 1.00 3.60 H new ATOM 0 HE3 LYS A 40 12.129 -1.683 6.545 1.00 3.60 H new ATOM 0 HZ1 LYS A 40 13.904 -2.774 7.731 1.00 4.37 H new ATOM 0 HZ2 LYS A 40 14.493 -1.386 6.951 1.00 4.37 H new ATOM 0 HZ3 LYS A 40 14.223 -1.367 8.627 1.00 4.37 H new ATOM 629 N ARG A 41 10.911 0.301 2.210 1.00 1.94 N ATOM 630 CA ARG A 41 10.838 0.632 0.800 1.00 1.38 C ATOM 631 C ARG A 41 10.326 -0.582 0.012 1.00 1.36 C ATOM 632 O ARG A 41 11.146 -1.366 -0.465 1.00 1.48 O ATOM 633 CB ARG A 41 12.237 1.048 0.315 1.00 1.27 C ATOM 634 CG ARG A 41 12.184 1.528 -1.144 1.00 1.35 C ATOM 635 CD ARG A 41 12.449 3.029 -1.223 1.00 1.58 C ATOM 636 NE ARG A 41 12.180 3.580 -2.562 1.00 2.88 N ATOM 637 CZ ARG A 41 12.184 4.901 -2.810 1.00 3.84 C ATOM 638 NH1 ARG A 41 12.461 5.742 -1.813 1.00 3.88 N ATOM 639 NH2 ARG A 41 11.907 5.383 -4.020 1.00 5.32 N ATOM 0 H ARG A 41 11.705 -0.294 2.444 1.00 1.94 H new ATOM 0 HA ARG A 41 10.146 1.459 0.641 1.00 1.38 H new ATOM 0 HB2 ARG A 41 12.627 1.843 0.951 1.00 1.27 H new ATOM 0 HB3 ARG A 41 12.923 0.205 0.401 1.00 1.27 H new ATOM 0 HG2 ARG A 41 12.924 0.990 -1.737 1.00 1.35 H new ATOM 0 HG3 ARG A 41 11.207 1.302 -1.572 1.00 1.35 H new ATOM 0 HD2 ARG A 41 11.827 3.543 -0.490 1.00 1.58 H new ATOM 0 HD3 ARG A 41 13.487 3.226 -0.954 1.00 1.58 H new ATOM 0 HE ARG A 41 11.984 2.936 -3.328 1.00 2.88 H new ATOM 0 HH11 ARG A 41 12.665 5.379 -0.882 1.00 3.88 H new ATOM 0 HH12 ARG A 41 12.469 6.748 -1.982 1.00 3.88 H new ATOM 0 HH21 ARG A 41 11.685 4.745 -4.784 1.00 5.32 H new ATOM 0 HH22 ARG A 41 11.917 6.390 -4.182 1.00 5.32 H new ATOM 653 N PRO A 42 9.011 -0.756 -0.190 1.00 1.37 N ATOM 654 CA PRO A 42 8.534 -1.738 -1.134 1.00 1.50 C ATOM 655 C PRO A 42 8.831 -1.240 -2.552 1.00 1.33 C ATOM 656 O PRO A 42 9.248 -0.101 -2.774 1.00 1.17 O ATOM 657 CB PRO A 42 7.034 -1.850 -0.863 1.00 1.61 C ATOM 658 CG PRO A 42 6.655 -0.421 -0.472 1.00 1.29 C ATOM 659 CD PRO A 42 7.923 0.119 0.201 1.00 1.26 C ATOM 0 HA PRO A 42 9.012 -2.713 -1.035 1.00 1.50 H new ATOM 0 HB2 PRO A 42 6.488 -2.187 -1.744 1.00 1.61 H new ATOM 0 HB3 PRO A 42 6.819 -2.559 -0.064 1.00 1.61 H new ATOM 0 HG2 PRO A 42 6.380 0.173 -1.343 1.00 1.29 H new ATOM 0 HG3 PRO A 42 5.803 -0.404 0.207 1.00 1.29 H new ATOM 0 HD2 PRO A 42 8.120 1.144 -0.112 1.00 1.26 H new ATOM 0 HD3 PRO A 42 7.809 0.133 1.285 1.00 1.26 H new ATOM 667 N ARG A 43 8.603 -2.110 -3.527 1.00 1.49 N ATOM 668 CA ARG A 43 8.831 -1.816 -4.929 1.00 1.53 C ATOM 669 C ARG A 43 8.009 -0.626 -5.412 1.00 1.37 C ATOM 670 O ARG A 43 8.565 0.396 -5.816 1.00 2.11 O ATOM 671 CB ARG A 43 8.582 -3.080 -5.768 1.00 1.86 C ATOM 672 CG ARG A 43 7.366 -3.932 -5.336 1.00 3.71 C ATOM 673 CD ARG A 43 7.752 -5.296 -4.747 1.00 5.42 C ATOM 674 NE ARG A 43 8.373 -6.148 -5.776 1.00 5.68 N ATOM 675 CZ ARG A 43 9.693 -6.313 -5.958 1.00 5.87 C ATOM 676 NH1 ARG A 43 10.537 -5.994 -4.978 1.00 6.27 N ATOM 677 NH2 ARG A 43 10.167 -6.750 -7.121 1.00 6.39 N ATOM 0 H ARG A 43 8.250 -3.052 -3.360 1.00 1.49 H new ATOM 0 HA ARG A 43 9.872 -1.519 -5.055 1.00 1.53 H new ATOM 0 HB2 ARG A 43 8.446 -2.784 -6.808 1.00 1.86 H new ATOM 0 HB3 ARG A 43 9.475 -3.704 -5.728 1.00 1.86 H new ATOM 0 HG2 ARG A 43 6.787 -3.377 -4.598 1.00 3.71 H new ATOM 0 HG3 ARG A 43 6.717 -4.088 -6.198 1.00 3.71 H new ATOM 0 HD2 ARG A 43 8.444 -5.157 -3.916 1.00 5.42 H new ATOM 0 HD3 ARG A 43 6.866 -5.788 -4.345 1.00 5.42 H new ATOM 0 HE ARG A 43 7.748 -6.655 -6.403 1.00 5.68 H new ATOM 0 HH11 ARG A 43 10.179 -5.627 -4.096 1.00 6.27 H new ATOM 0 HH12 ARG A 43 11.541 -6.117 -5.109 1.00 6.27 H new ATOM 0 HH21 ARG A 43 9.526 -6.963 -7.885 1.00 6.39 H new ATOM 0 HH22 ARG A 43 11.172 -6.872 -7.249 1.00 6.39 H new ATOM 691 N PHE A 44 6.690 -0.760 -5.376 1.00 0.88 N ATOM 692 CA PHE A 44 5.757 0.193 -5.949 1.00 0.66 C ATOM 693 C PHE A 44 5.562 1.389 -5.012 1.00 0.55 C ATOM 694 O PHE A 44 4.435 1.766 -4.712 1.00 0.48 O ATOM 695 CB PHE A 44 4.444 -0.544 -6.289 1.00 0.51 C ATOM 696 CG PHE A 44 4.058 -1.678 -5.352 1.00 0.51 C ATOM 697 CD1 PHE A 44 3.751 -1.420 -4.003 1.00 0.99 C ATOM 698 CD2 PHE A 44 4.104 -3.005 -5.811 1.00 1.28 C ATOM 699 CE1 PHE A 44 3.479 -2.482 -3.124 1.00 0.96 C ATOM 700 CE2 PHE A 44 3.867 -4.068 -4.926 1.00 1.41 C ATOM 701 CZ PHE A 44 3.542 -3.808 -3.582 1.00 0.75 C ATOM 0 H PHE A 44 6.230 -1.557 -4.935 1.00 0.88 H new ATOM 0 HA PHE A 44 6.152 0.609 -6.876 1.00 0.66 H new ATOM 0 HB2 PHE A 44 3.633 0.184 -6.300 1.00 0.51 H new ATOM 0 HB3 PHE A 44 4.526 -0.945 -7.299 1.00 0.51 H new ATOM 0 HD1 PHE A 44 3.724 -0.402 -3.642 1.00 0.99 H new ATOM 0 HD2 PHE A 44 4.323 -3.208 -6.849 1.00 1.28 H new ATOM 0 HE1 PHE A 44 3.221 -2.278 -2.095 1.00 0.96 H new ATOM 0 HE2 PHE A 44 3.934 -5.087 -5.277 1.00 1.41 H new ATOM 0 HZ PHE A 44 3.342 -4.625 -2.905 1.00 0.75 H new ATOM 711 N LEU A 45 6.651 1.958 -4.491 1.00 0.64 N ATOM 712 CA LEU A 45 6.596 3.049 -3.523 1.00 0.62 C ATOM 713 C LEU A 45 5.736 4.213 -4.040 1.00 0.55 C ATOM 714 O LEU A 45 4.673 4.450 -3.469 1.00 0.51 O ATOM 715 CB LEU A 45 8.029 3.411 -3.087 1.00 0.83 C ATOM 716 CG LEU A 45 8.216 4.407 -1.923 1.00 1.07 C ATOM 717 CD1 LEU A 45 7.018 5.285 -1.576 1.00 0.95 C ATOM 718 CD2 LEU A 45 8.502 3.639 -0.642 1.00 1.77 C ATOM 0 H LEU A 45 7.600 1.671 -4.732 1.00 0.64 H new ATOM 0 HA LEU A 45 6.079 2.739 -2.615 1.00 0.62 H new ATOM 0 HB2 LEU A 45 8.537 2.485 -2.816 1.00 0.83 H new ATOM 0 HB3 LEU A 45 8.547 3.816 -3.956 1.00 0.83 H new ATOM 0 HG LEU A 45 9.021 5.051 -2.277 1.00 1.07 H new ATOM 0 HD11 LEU A 45 7.276 5.940 -0.744 1.00 0.95 H new ATOM 0 HD12 LEU A 45 6.746 5.889 -2.442 1.00 0.95 H new ATOM 0 HD13 LEU A 45 6.175 4.655 -1.294 1.00 0.95 H new ATOM 0 HD21 LEU A 45 8.634 4.341 0.181 1.00 1.77 H new ATOM 0 HD22 LEU A 45 7.666 2.975 -0.422 1.00 1.77 H new ATOM 0 HD23 LEU A 45 9.411 3.050 -0.766 1.00 1.77 H new ATOM 730 N PRO A 46 6.146 4.977 -5.064 1.00 0.61 N ATOM 731 CA PRO A 46 5.398 6.155 -5.461 1.00 0.60 C ATOM 732 C PRO A 46 3.997 5.783 -5.955 1.00 0.58 C ATOM 733 O PRO A 46 3.045 6.510 -5.670 1.00 0.59 O ATOM 734 CB PRO A 46 6.240 6.869 -6.516 1.00 0.74 C ATOM 735 CG PRO A 46 7.101 5.747 -7.085 1.00 0.82 C ATOM 736 CD PRO A 46 7.319 4.815 -5.901 1.00 0.75 C ATOM 0 HA PRO A 46 5.225 6.824 -4.618 1.00 0.60 H new ATOM 0 HB2 PRO A 46 5.619 7.330 -7.284 1.00 0.74 H new ATOM 0 HB3 PRO A 46 6.847 7.662 -6.079 1.00 0.74 H new ATOM 0 HG2 PRO A 46 6.600 5.237 -7.908 1.00 0.82 H new ATOM 0 HG3 PRO A 46 8.046 6.127 -7.474 1.00 0.82 H new ATOM 0 HD2 PRO A 46 7.428 3.781 -6.229 1.00 0.75 H new ATOM 0 HD3 PRO A 46 8.228 5.075 -5.358 1.00 0.75 H new ATOM 744 N GLU A 47 3.842 4.663 -6.670 1.00 0.60 N ATOM 745 CA GLU A 47 2.523 4.162 -7.028 1.00 0.56 C ATOM 746 C GLU A 47 1.637 4.066 -5.785 1.00 0.48 C ATOM 747 O GLU A 47 0.537 4.616 -5.756 1.00 0.54 O ATOM 748 CB GLU A 47 2.636 2.784 -7.688 1.00 0.54 C ATOM 749 CG GLU A 47 3.507 2.791 -8.951 1.00 0.74 C ATOM 750 CD GLU A 47 4.892 2.241 -8.683 1.00 2.24 C ATOM 751 OE1 GLU A 47 5.604 2.860 -7.867 1.00 3.57 O ATOM 752 OE2 GLU A 47 5.227 1.196 -9.282 1.00 2.97 O ATOM 0 H GLU A 47 4.616 4.092 -7.009 1.00 0.60 H new ATOM 0 HA GLU A 47 2.072 4.858 -7.735 1.00 0.56 H new ATOM 0 HB2 GLU A 47 3.053 2.077 -6.970 1.00 0.54 H new ATOM 0 HB3 GLU A 47 1.638 2.427 -7.944 1.00 0.54 H new ATOM 0 HG2 GLU A 47 3.025 2.198 -9.728 1.00 0.74 H new ATOM 0 HG3 GLU A 47 3.588 3.809 -9.331 1.00 0.74 H new ATOM 759 N LEU A 48 2.113 3.376 -4.746 1.00 0.41 N ATOM 760 CA LEU A 48 1.336 3.185 -3.533 1.00 0.38 C ATOM 761 C LEU A 48 1.057 4.549 -2.910 1.00 0.40 C ATOM 762 O LEU A 48 -0.045 4.826 -2.442 1.00 0.42 O ATOM 763 CB LEU A 48 2.105 2.256 -2.587 1.00 0.39 C ATOM 764 CG LEU A 48 1.292 1.539 -1.496 1.00 0.37 C ATOM 765 CD1 LEU A 48 2.297 0.855 -0.563 1.00 0.43 C ATOM 766 CD2 LEU A 48 0.346 2.430 -0.683 1.00 0.39 C ATOM 0 H LEU A 48 3.036 2.942 -4.727 1.00 0.41 H new ATOM 0 HA LEU A 48 0.377 2.714 -3.747 1.00 0.38 H new ATOM 0 HB2 LEU A 48 2.605 1.498 -3.190 1.00 0.39 H new ATOM 0 HB3 LEU A 48 2.885 2.840 -2.099 1.00 0.39 H new ATOM 0 HG LEU A 48 0.628 0.836 -1.999 1.00 0.37 H new ATOM 0 HD11 LEU A 48 1.761 0.332 0.229 1.00 0.43 H new ATOM 0 HD12 LEU A 48 2.893 0.140 -1.131 1.00 0.43 H new ATOM 0 HD13 LEU A 48 2.954 1.605 -0.123 1.00 0.43 H new ATOM 0 HD21 LEU A 48 -0.177 1.825 0.057 1.00 0.39 H new ATOM 0 HD22 LEU A 48 0.921 3.205 -0.177 1.00 0.39 H new ATOM 0 HD23 LEU A 48 -0.380 2.895 -1.351 1.00 0.39 H new ATOM 778 N ALA A 49 2.064 5.420 -2.923 1.00 0.42 N ATOM 779 CA ALA A 49 1.905 6.767 -2.405 1.00 0.47 C ATOM 780 C ALA A 49 0.708 7.451 -3.068 1.00 0.48 C ATOM 781 O ALA A 49 -0.092 8.099 -2.399 1.00 0.51 O ATOM 782 CB ALA A 49 3.178 7.588 -2.629 1.00 0.56 C ATOM 0 H ALA A 49 2.994 5.213 -3.287 1.00 0.42 H new ATOM 0 HA ALA A 49 1.724 6.703 -1.332 1.00 0.47 H new ATOM 0 HB1 ALA A 49 3.037 8.594 -2.233 1.00 0.56 H new ATOM 0 HB2 ALA A 49 4.014 7.111 -2.117 1.00 0.56 H new ATOM 0 HB3 ALA A 49 3.391 7.645 -3.696 1.00 0.56 H new ATOM 788 N SER A 50 0.564 7.266 -4.382 1.00 0.51 N ATOM 789 CA SER A 50 -0.532 7.843 -5.137 1.00 0.57 C ATOM 790 C SER A 50 -1.817 7.167 -4.674 1.00 0.53 C ATOM 791 O SER A 50 -2.791 7.830 -4.329 1.00 0.58 O ATOM 792 CB SER A 50 -0.303 7.650 -6.644 1.00 0.66 C ATOM 793 OG SER A 50 -0.946 8.685 -7.364 1.00 1.76 O ATOM 0 H SER A 50 1.208 6.711 -4.946 1.00 0.51 H new ATOM 0 HA SER A 50 -0.600 8.917 -4.963 1.00 0.57 H new ATOM 0 HB2 SER A 50 0.765 7.652 -6.862 1.00 0.66 H new ATOM 0 HB3 SER A 50 -0.690 6.681 -6.959 1.00 0.66 H new ATOM 0 HG SER A 50 -0.795 8.558 -8.324 1.00 1.76 H new ATOM 799 N ALA A 51 -1.790 5.837 -4.626 1.00 0.54 N ATOM 800 CA ALA A 51 -2.920 5.009 -4.263 1.00 0.52 C ATOM 801 C ALA A 51 -3.564 5.480 -2.959 1.00 0.54 C ATOM 802 O ALA A 51 -4.773 5.701 -2.921 1.00 0.64 O ATOM 803 CB ALA A 51 -2.458 3.556 -4.188 1.00 0.49 C ATOM 0 H ALA A 51 -0.953 5.297 -4.846 1.00 0.54 H new ATOM 0 HA ALA A 51 -3.695 5.093 -5.025 1.00 0.52 H new ATOM 0 HB1 ALA A 51 -3.300 2.920 -3.915 1.00 0.49 H new ATOM 0 HB2 ALA A 51 -2.070 3.247 -5.158 1.00 0.49 H new ATOM 0 HB3 ALA A 51 -1.674 3.462 -3.437 1.00 0.49 H new ATOM 809 N LEU A 52 -2.773 5.654 -1.898 1.00 0.52 N ATOM 810 CA LEU A 52 -3.281 6.190 -0.636 1.00 0.56 C ATOM 811 C LEU A 52 -3.385 7.717 -0.642 1.00 0.60 C ATOM 812 O LEU A 52 -4.074 8.283 0.202 1.00 0.73 O ATOM 813 CB LEU A 52 -2.464 5.679 0.569 1.00 0.59 C ATOM 814 CG LEU A 52 -3.089 4.410 1.155 1.00 0.84 C ATOM 815 CD1 LEU A 52 -2.153 3.853 2.231 1.00 2.21 C ATOM 816 CD2 LEU A 52 -4.467 4.744 1.751 1.00 1.49 C ATOM 0 H LEU A 52 -1.778 5.431 -1.889 1.00 0.52 H new ATOM 0 HA LEU A 52 -4.298 5.813 -0.528 1.00 0.56 H new ATOM 0 HB2 LEU A 52 -1.439 5.474 0.258 1.00 0.59 H new ATOM 0 HB3 LEU A 52 -2.416 6.453 1.335 1.00 0.59 H new ATOM 0 HG LEU A 52 -3.225 3.659 0.376 1.00 0.84 H new ATOM 0 HD11 LEU A 52 -2.586 2.948 2.657 1.00 2.21 H new ATOM 0 HD12 LEU A 52 -1.186 3.618 1.786 1.00 2.21 H new ATOM 0 HD13 LEU A 52 -2.019 4.596 3.017 1.00 2.21 H new ATOM 0 HD21 LEU A 52 -4.912 3.840 2.168 1.00 1.49 H new ATOM 0 HD22 LEU A 52 -4.352 5.489 2.539 1.00 1.49 H new ATOM 0 HD23 LEU A 52 -5.115 5.140 0.969 1.00 1.49 H new ATOM 828 N GLY A 53 -2.703 8.398 -1.559 1.00 0.59 N ATOM 829 CA GLY A 53 -2.626 9.844 -1.560 1.00 0.61 C ATOM 830 C GLY A 53 -1.887 10.290 -0.307 1.00 0.53 C ATOM 831 O GLY A 53 -2.411 11.056 0.502 1.00 0.63 O ATOM 0 H GLY A 53 -2.189 7.956 -2.321 1.00 0.59 H new ATOM 0 HA2 GLY A 53 -2.106 10.195 -2.451 1.00 0.61 H new ATOM 0 HA3 GLY A 53 -3.626 10.276 -1.584 1.00 0.61 H new ATOM 835 N VAL A 54 -0.665 9.800 -0.136 1.00 0.47 N ATOM 836 CA VAL A 54 0.224 10.088 0.975 1.00 0.45 C ATOM 837 C VAL A 54 1.611 10.299 0.386 1.00 0.53 C ATOM 838 O VAL A 54 1.874 9.848 -0.723 1.00 0.79 O ATOM 839 CB VAL A 54 0.163 8.968 2.034 1.00 0.43 C ATOM 840 CG1 VAL A 54 -1.251 8.711 2.586 1.00 0.44 C ATOM 841 CG2 VAL A 54 0.629 7.663 1.366 1.00 0.44 C ATOM 0 H VAL A 54 -0.248 9.156 -0.808 1.00 0.47 H new ATOM 0 HA VAL A 54 -0.074 10.990 1.510 1.00 0.45 H new ATOM 0 HB VAL A 54 0.792 9.284 2.866 1.00 0.43 H new ATOM 0 HG11 VAL A 54 -1.213 7.911 3.325 1.00 0.44 H new ATOM 0 HG12 VAL A 54 -1.629 9.620 3.054 1.00 0.44 H new ATOM 0 HG13 VAL A 54 -1.913 8.421 1.770 1.00 0.44 H new ATOM 0 HG21 VAL A 54 0.597 6.851 2.092 1.00 0.44 H new ATOM 0 HG22 VAL A 54 -0.028 7.428 0.529 1.00 0.44 H new ATOM 0 HG23 VAL A 54 1.650 7.784 1.003 1.00 0.44 H new ATOM 851 N SER A 55 2.500 10.997 1.088 1.00 0.39 N ATOM 852 CA SER A 55 3.811 11.280 0.535 1.00 0.40 C ATOM 853 C SER A 55 4.619 9.984 0.420 1.00 0.36 C ATOM 854 O SER A 55 4.508 9.098 1.269 1.00 0.41 O ATOM 855 CB SER A 55 4.535 12.336 1.387 1.00 0.55 C ATOM 856 OG SER A 55 3.780 12.693 2.540 1.00 2.26 O ATOM 0 H SER A 55 2.337 11.369 2.024 1.00 0.39 H new ATOM 0 HA SER A 55 3.701 11.693 -0.468 1.00 0.40 H new ATOM 0 HB2 SER A 55 5.507 11.951 1.694 1.00 0.55 H new ATOM 0 HB3 SER A 55 4.720 13.225 0.784 1.00 0.55 H new ATOM 0 HG SER A 55 4.271 13.364 3.058 1.00 2.26 H new ATOM 862 N VAL A 56 5.492 9.908 -0.583 1.00 0.42 N ATOM 863 CA VAL A 56 6.562 8.918 -0.655 1.00 0.39 C ATOM 864 C VAL A 56 7.267 8.881 0.710 1.00 0.32 C ATOM 865 O VAL A 56 7.521 7.824 1.283 1.00 0.39 O ATOM 866 CB VAL A 56 7.524 9.339 -1.788 1.00 0.48 C ATOM 867 CG1 VAL A 56 8.697 8.370 -1.981 1.00 0.72 C ATOM 868 CG2 VAL A 56 6.796 9.463 -3.135 1.00 0.68 C ATOM 0 H VAL A 56 5.474 10.543 -1.381 1.00 0.42 H new ATOM 0 HA VAL A 56 6.186 7.919 -0.875 1.00 0.39 H new ATOM 0 HB VAL A 56 7.914 10.307 -1.472 1.00 0.48 H new ATOM 0 HG11 VAL A 56 9.333 8.725 -2.792 1.00 0.72 H new ATOM 0 HG12 VAL A 56 9.279 8.315 -1.061 1.00 0.72 H new ATOM 0 HG13 VAL A 56 8.314 7.380 -2.228 1.00 0.72 H new ATOM 0 HG21 VAL A 56 7.506 9.761 -3.906 1.00 0.68 H new ATOM 0 HG22 VAL A 56 6.354 8.502 -3.400 1.00 0.68 H new ATOM 0 HG23 VAL A 56 6.010 10.214 -3.056 1.00 0.68 H new ATOM 878 N ASP A 57 7.530 10.070 1.245 1.00 0.39 N ATOM 879 CA ASP A 57 8.183 10.336 2.513 1.00 0.52 C ATOM 880 C ASP A 57 7.452 9.642 3.658 1.00 0.46 C ATOM 881 O ASP A 57 8.078 8.959 4.464 1.00 0.51 O ATOM 882 CB ASP A 57 8.228 11.850 2.778 1.00 0.90 C ATOM 883 CG ASP A 57 8.546 12.664 1.542 1.00 1.96 C ATOM 884 OD1 ASP A 57 7.700 12.663 0.622 1.00 3.15 O ATOM 885 OD2 ASP A 57 9.639 13.264 1.510 1.00 2.93 O ATOM 0 H ASP A 57 7.272 10.932 0.765 1.00 0.39 H new ATOM 0 HA ASP A 57 9.199 9.945 2.458 1.00 0.52 H new ATOM 0 HB2 ASP A 57 7.266 12.171 3.178 1.00 0.90 H new ATOM 0 HB3 ASP A 57 8.977 12.056 3.543 1.00 0.90 H new ATOM 890 N TRP A 58 6.133 9.832 3.742 1.00 0.55 N ATOM 891 CA TRP A 58 5.265 9.200 4.729 1.00 0.65 C ATOM 892 C TRP A 58 5.327 7.687 4.568 1.00 0.64 C ATOM 893 O TRP A 58 5.438 6.940 5.544 1.00 0.81 O ATOM 894 CB TRP A 58 3.824 9.681 4.532 1.00 0.76 C ATOM 895 CG TRP A 58 2.817 9.009 5.409 1.00 0.83 C ATOM 896 CD1 TRP A 58 2.449 9.445 6.628 1.00 0.93 C ATOM 897 CD2 TRP A 58 2.061 7.775 5.184 1.00 0.84 C ATOM 898 NE1 TRP A 58 1.524 8.579 7.160 1.00 0.98 N ATOM 899 CE2 TRP A 58 1.207 7.553 6.302 1.00 0.92 C ATOM 900 CE3 TRP A 58 2.018 6.809 4.160 1.00 0.83 C ATOM 901 CZ2 TRP A 58 0.310 6.473 6.369 1.00 0.95 C ATOM 902 CZ3 TRP A 58 1.154 5.701 4.236 1.00 0.86 C ATOM 903 CH2 TRP A 58 0.230 5.588 5.282 1.00 0.90 C ATOM 0 H TRP A 58 5.628 10.448 3.105 1.00 0.55 H new ATOM 0 HA TRP A 58 5.600 9.471 5.730 1.00 0.65 H new ATOM 0 HB2 TRP A 58 3.786 10.755 4.714 1.00 0.76 H new ATOM 0 HB3 TRP A 58 3.542 9.524 3.491 1.00 0.76 H new ATOM 0 HD1 TRP A 58 2.822 10.335 7.112 1.00 0.93 H new ATOM 0 HE1 TRP A 58 1.117 8.686 8.089 1.00 0.98 H new ATOM 0 HE3 TRP A 58 2.661 6.921 3.299 1.00 0.83 H new ATOM 0 HZ2 TRP A 58 -0.308 6.326 7.243 1.00 0.95 H new ATOM 0 HZ3 TRP A 58 1.204 4.931 3.481 1.00 0.86 H new ATOM 0 HH2 TRP A 58 -0.537 4.828 5.253 1.00 0.90 H new ATOM 914 N LEU A 59 5.217 7.217 3.331 1.00 0.54 N ATOM 915 CA LEU A 59 5.230 5.797 3.049 1.00 0.63 C ATOM 916 C LEU A 59 6.521 5.198 3.582 1.00 0.72 C ATOM 917 O LEU A 59 6.508 4.171 4.256 1.00 0.98 O ATOM 918 CB LEU A 59 5.065 5.557 1.544 1.00 0.58 C ATOM 919 CG LEU A 59 3.691 4.976 1.195 1.00 0.66 C ATOM 920 CD1 LEU A 59 3.653 4.732 -0.304 1.00 0.72 C ATOM 921 CD2 LEU A 59 3.370 3.637 1.865 1.00 0.83 C ATOM 0 H LEU A 59 5.117 7.808 2.506 1.00 0.54 H new ATOM 0 HA LEU A 59 4.394 5.306 3.547 1.00 0.63 H new ATOM 0 HB2 LEU A 59 5.205 6.497 1.011 1.00 0.58 H new ATOM 0 HB3 LEU A 59 5.843 4.876 1.199 1.00 0.58 H new ATOM 0 HG LEU A 59 2.959 5.701 1.550 1.00 0.66 H new ATOM 0 HD11 LEU A 59 2.684 4.317 -0.581 1.00 0.72 H new ATOM 0 HD12 LEU A 59 3.808 5.674 -0.830 1.00 0.72 H new ATOM 0 HD13 LEU A 59 4.440 4.029 -0.578 1.00 0.72 H new ATOM 0 HD21 LEU A 59 2.378 3.305 1.558 1.00 0.83 H new ATOM 0 HD22 LEU A 59 4.110 2.894 1.566 1.00 0.83 H new ATOM 0 HD23 LEU A 59 3.394 3.757 2.948 1.00 0.83 H new ATOM 933 N LEU A 60 7.636 5.865 3.325 1.00 0.58 N ATOM 934 CA LEU A 60 8.925 5.429 3.805 1.00 0.63 C ATOM 935 C LEU A 60 8.970 5.491 5.334 1.00 0.73 C ATOM 936 O LEU A 60 9.347 4.519 5.987 1.00 0.87 O ATOM 937 CB LEU A 60 9.994 6.305 3.147 1.00 0.60 C ATOM 938 CG LEU A 60 11.423 5.797 3.365 1.00 1.06 C ATOM 939 CD1 LEU A 60 11.638 4.392 2.791 1.00 1.62 C ATOM 940 CD2 LEU A 60 12.398 6.773 2.698 1.00 2.20 C ATOM 0 H LEU A 60 7.665 6.724 2.776 1.00 0.58 H new ATOM 0 HA LEU A 60 9.113 4.389 3.537 1.00 0.63 H new ATOM 0 HB2 LEU A 60 9.797 6.362 2.076 1.00 0.60 H new ATOM 0 HB3 LEU A 60 9.914 7.319 3.540 1.00 0.60 H new ATOM 0 HG LEU A 60 11.599 5.738 4.439 1.00 1.06 H new ATOM 0 HD11 LEU A 60 12.666 4.079 2.972 1.00 1.62 H new ATOM 0 HD12 LEU A 60 10.955 3.693 3.274 1.00 1.62 H new ATOM 0 HD13 LEU A 60 11.445 4.404 1.718 1.00 1.62 H new ATOM 0 HD21 LEU A 60 13.420 6.424 2.845 1.00 2.20 H new ATOM 0 HD22 LEU A 60 12.184 6.829 1.631 1.00 2.20 H new ATOM 0 HD23 LEU A 60 12.285 7.762 3.143 1.00 2.20 H new ATOM 952 N ASN A 61 8.616 6.643 5.902 1.00 0.83 N ATOM 953 CA ASN A 61 8.831 6.992 7.307 1.00 0.99 C ATOM 954 C ASN A 61 7.585 6.713 8.139 1.00 1.70 C ATOM 955 O ASN A 61 7.523 5.680 8.803 1.00 2.69 O ATOM 956 CB ASN A 61 9.276 8.454 7.464 1.00 1.66 C ATOM 957 CG ASN A 61 10.691 8.662 6.946 1.00 1.46 C ATOM 958 OD1 ASN A 61 11.655 8.599 7.708 1.00 2.36 O ATOM 959 ND2 ASN A 61 10.840 8.920 5.654 1.00 1.29 N ATOM 0 H ASN A 61 8.155 7.387 5.378 1.00 0.83 H new ATOM 0 HA ASN A 61 9.637 6.359 7.679 1.00 0.99 H new ATOM 0 HB2 ASN A 61 8.589 9.105 6.923 1.00 1.66 H new ATOM 0 HB3 ASN A 61 9.226 8.740 8.514 1.00 1.66 H new ATOM 0 HD21 ASN A 61 11.772 9.072 5.268 1.00 1.29 H new ATOM 0 HD22 ASN A 61 10.023 8.966 5.046 1.00 1.29 H new ATOM 966 N GLY A 62 6.580 7.593 8.088 1.00 1.70 N ATOM 967 CA GLY A 62 5.279 7.359 8.697 1.00 2.74 C ATOM 968 C GLY A 62 4.922 8.361 9.781 1.00 2.14 C ATOM 969 O GLY A 62 5.633 8.462 10.778 1.00 2.62 O ATOM 0 H GLY A 62 6.654 8.495 7.617 1.00 1.70 H new ATOM 0 HA2 GLY A 62 4.514 7.389 7.921 1.00 2.74 H new ATOM 0 HA3 GLY A 62 5.262 6.356 9.123 1.00 2.74 H new ATOM 973 N THR A 63 3.777 9.014 9.619 1.00 2.23 N ATOM 974 CA THR A 63 3.085 9.756 10.658 1.00 2.53 C ATOM 975 C THR A 63 1.570 9.519 10.541 1.00 4.40 C ATOM 976 O THR A 63 0.874 9.798 11.536 1.00 5.21 O ATOM 977 CB THR A 63 3.470 11.243 10.570 1.00 3.21 C ATOM 978 OG1 THR A 63 3.475 11.715 9.230 1.00 4.64 O ATOM 979 CG2 THR A 63 4.877 11.459 11.141 1.00 3.60 C ATOM 980 OXT THR A 63 1.192 8.592 9.790 1.00 5.46 O ATOM 0 H THR A 63 3.289 9.040 8.724 1.00 2.23 H new ATOM 0 HA THR A 63 3.386 9.405 11.645 1.00 2.53 H new ATOM 0 HB THR A 63 2.723 11.793 11.142 1.00 3.21 H new ATOM 0 HG1 THR A 63 3.723 12.663 9.218 1.00 4.64 H new ATOM 0 HG21 THR A 63 5.139 12.515 11.074 1.00 3.60 H new ATOM 0 HG22 THR A 63 4.898 11.146 12.185 1.00 3.60 H new ATOM 0 HG23 THR A 63 5.595 10.870 10.571 1.00 3.60 H new TER 988 THR A 63