USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 498 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 39 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 26 THR OG1 : rot -126:sc= 0.581 USER MOD Set 2.2: A 27 THR OG1 : rot 180:sc= -0.124 USER MOD Set 2.3: A 29 GLN : amide:sc= 0.043 X(o=2.7,f=2.2) USER MOD Set 2.4: A 30 SER OG : rot -13:sc= 1.71 USER MOD Set 2.5: A 33 GLN : amide:sc= 0.446 K(o=2.7,f=1) USER MOD Set 3.1: A 17 GLN : amide:sc= -1.01 K(o=-1.9,f=-8.8!) USER MOD Set 3.2: A 28 GLN : amide:sc= -0.876 K(o=-1.9,f=-5.3!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 139:sc= 0.00518 (180deg=-1.13) USER MOD Single : A 12 GLN : amide:sc= -0.0798 K(o=-0.08,f=-4.7!) USER MOD Single : A 16 ASN : amide:sc= 0.691 K(o=0.69,f=-11!) USER MOD Single : A 22 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.24) USER MOD Single : A 23 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.0947) USER MOD Single : A 36 ASN : amide:sc= -1.01 K(o=-1,f=-3.3!) USER MOD Single : A 38 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 116:sc= 1.25 USER MOD Single : A 61 ASN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -0.563 8.170 0.103 1.00 2.40 N ATOM 13 CA ILE A 2 -0.384 6.726 0.074 1.00 2.17 C ATOM 14 C ILE A 2 0.050 6.239 1.462 1.00 1.74 C ATOM 15 O ILE A 2 -0.496 5.245 1.928 1.00 1.61 O ATOM 16 CB ILE A 2 0.525 6.271 -1.074 1.00 2.55 C ATOM 17 CG1 ILE A 2 0.204 6.905 -2.439 1.00 2.28 C ATOM 18 CG2 ILE A 2 0.456 4.747 -1.213 1.00 3.65 C ATOM 19 CD1 ILE A 2 -1.262 6.730 -2.846 1.00 2.08 C ATOM 0 HA ILE A 2 -1.337 6.247 -0.149 1.00 2.17 H new ATOM 0 HB ILE A 2 1.525 6.609 -0.803 1.00 2.55 H new ATOM 0 HG12 ILE A 2 0.442 7.968 -2.405 1.00 2.28 H new ATOM 0 HG13 ILE A 2 0.843 6.459 -3.201 1.00 2.28 H new ATOM 0 HG21 ILE A 2 1.103 4.426 -2.030 1.00 3.65 H new ATOM 0 HG22 ILE A 2 0.786 4.282 -0.284 1.00 3.65 H new ATOM 0 HG23 ILE A 2 -0.570 4.447 -1.424 1.00 3.65 H new ATOM 0 HD11 ILE A 2 -1.428 7.197 -3.817 1.00 2.08 H new ATOM 0 HD12 ILE A 2 -1.498 5.668 -2.910 1.00 2.08 H new ATOM 0 HD13 ILE A 2 -1.905 7.200 -2.102 1.00 2.08 H new ATOM 31 N SER A 3 0.914 6.995 2.163 1.00 1.50 N ATOM 32 CA SER A 3 1.228 6.776 3.575 1.00 1.07 C ATOM 33 C SER A 3 -0.028 6.436 4.364 1.00 0.82 C ATOM 34 O SER A 3 -0.133 5.350 4.924 1.00 0.70 O ATOM 35 CB SER A 3 1.974 7.977 4.181 1.00 0.94 C ATOM 36 OG SER A 3 2.088 7.848 5.583 1.00 1.76 O ATOM 0 H SER A 3 1.417 7.783 1.754 1.00 1.50 H new ATOM 0 HA SER A 3 1.900 5.920 3.639 1.00 1.07 H new ATOM 0 HB2 SER A 3 2.967 8.054 3.738 1.00 0.94 H new ATOM 0 HB3 SER A 3 1.444 8.898 3.939 1.00 0.94 H new ATOM 0 HG SER A 3 2.567 8.622 5.945 1.00 1.76 H new ATOM 42 N SER A 4 -1.005 7.343 4.381 1.00 0.94 N ATOM 43 CA SER A 4 -2.189 7.152 5.188 1.00 0.99 C ATOM 44 C SER A 4 -2.963 5.913 4.728 1.00 1.03 C ATOM 45 O SER A 4 -3.376 5.120 5.571 1.00 0.96 O ATOM 46 CB SER A 4 -3.023 8.439 5.225 1.00 1.28 C ATOM 47 OG SER A 4 -3.275 8.943 3.926 1.00 3.00 O ATOM 0 H SER A 4 -0.991 8.210 3.844 1.00 0.94 H new ATOM 0 HA SER A 4 -1.904 6.951 6.221 1.00 0.99 H new ATOM 0 HB2 SER A 4 -3.970 8.244 5.728 1.00 1.28 H new ATOM 0 HB3 SER A 4 -2.500 9.194 5.812 1.00 1.28 H new ATOM 0 HG SER A 4 -3.810 9.762 3.991 1.00 3.00 H new ATOM 53 N ARG A 5 -3.142 5.719 3.412 1.00 1.22 N ATOM 54 CA ARG A 5 -3.834 4.534 2.917 1.00 1.33 C ATOM 55 C ARG A 5 -3.133 3.248 3.378 1.00 1.06 C ATOM 56 O ARG A 5 -3.717 2.448 4.113 1.00 0.93 O ATOM 57 CB ARG A 5 -3.987 4.572 1.383 1.00 1.65 C ATOM 58 CG ARG A 5 -5.007 5.621 0.895 1.00 1.73 C ATOM 59 CD ARG A 5 -4.449 6.780 0.053 1.00 2.30 C ATOM 60 NE ARG A 5 -4.641 6.621 -1.408 1.00 2.12 N ATOM 61 CZ ARG A 5 -4.755 7.639 -2.291 1.00 2.38 C ATOM 62 NH1 ARG A 5 -4.653 8.905 -1.876 1.00 3.13 N ATOM 63 NH2 ARG A 5 -4.964 7.404 -3.587 1.00 2.74 N ATOM 0 H ARG A 5 -2.820 6.360 2.687 1.00 1.22 H new ATOM 0 HA ARG A 5 -4.836 4.535 3.345 1.00 1.33 H new ATOM 0 HB2 ARG A 5 -3.017 4.783 0.934 1.00 1.65 H new ATOM 0 HB3 ARG A 5 -4.294 3.587 1.031 1.00 1.65 H new ATOM 0 HG2 ARG A 5 -5.769 5.109 0.308 1.00 1.73 H new ATOM 0 HG3 ARG A 5 -5.507 6.043 1.767 1.00 1.73 H new ATOM 0 HD2 ARG A 5 -4.926 7.707 0.371 1.00 2.30 H new ATOM 0 HD3 ARG A 5 -3.383 6.883 0.258 1.00 2.30 H new ATOM 0 HE ARG A 5 -4.691 5.671 -1.776 1.00 2.12 H new ATOM 0 HH11 ARG A 5 -4.488 9.107 -0.890 1.00 3.13 H new ATOM 0 HH12 ARG A 5 -4.740 9.670 -2.545 1.00 3.13 H new ATOM 0 HH21 ARG A 5 -5.040 6.445 -3.926 1.00 2.74 H new ATOM 0 HH22 ARG A 5 -5.048 8.183 -4.240 1.00 2.74 H new ATOM 77 N VAL A 6 -1.884 3.056 2.946 1.00 1.04 N ATOM 78 CA VAL A 6 -1.092 1.881 3.276 1.00 0.92 C ATOM 79 C VAL A 6 -1.083 1.691 4.787 1.00 0.60 C ATOM 80 O VAL A 6 -1.512 0.644 5.250 1.00 0.49 O ATOM 81 CB VAL A 6 0.330 2.013 2.719 1.00 1.14 C ATOM 82 CG1 VAL A 6 1.212 0.809 3.059 1.00 1.18 C ATOM 83 CG2 VAL A 6 0.325 2.196 1.198 1.00 1.50 C ATOM 0 H VAL A 6 -1.394 3.723 2.351 1.00 1.04 H new ATOM 0 HA VAL A 6 -1.538 1.000 2.815 1.00 0.92 H new ATOM 0 HB VAL A 6 0.747 2.899 3.198 1.00 1.14 H new ATOM 0 HG11 VAL A 6 2.207 0.957 2.640 1.00 1.18 H new ATOM 0 HG12 VAL A 6 1.286 0.706 4.142 1.00 1.18 H new ATOM 0 HG13 VAL A 6 0.772 -0.095 2.638 1.00 1.18 H new ATOM 0 HG21 VAL A 6 1.350 2.286 0.839 1.00 1.50 H new ATOM 0 HG22 VAL A 6 -0.149 1.334 0.729 1.00 1.50 H new ATOM 0 HG23 VAL A 6 -0.230 3.099 0.942 1.00 1.50 H new ATOM 93 N LYS A 7 -0.638 2.690 5.554 1.00 0.53 N ATOM 94 CA LYS A 7 -0.563 2.647 7.009 1.00 0.43 C ATOM 95 C LYS A 7 -1.894 2.212 7.627 1.00 0.45 C ATOM 96 O LYS A 7 -1.916 1.305 8.456 1.00 0.51 O ATOM 97 CB LYS A 7 -0.175 4.039 7.520 1.00 0.61 C ATOM 98 CG LYS A 7 0.005 4.162 9.042 1.00 1.30 C ATOM 99 CD LYS A 7 -0.635 5.483 9.505 1.00 2.53 C ATOM 100 CE LYS A 7 -0.033 6.059 10.794 1.00 2.86 C ATOM 101 NZ LYS A 7 -0.185 5.165 11.959 1.00 3.42 N ATOM 0 H LYS A 7 -0.312 3.574 5.164 1.00 0.53 H new ATOM 0 HA LYS A 7 0.187 1.913 7.302 1.00 0.43 H new ATOM 0 HB2 LYS A 7 0.755 4.337 7.037 1.00 0.61 H new ATOM 0 HB3 LYS A 7 -0.940 4.748 7.204 1.00 0.61 H new ATOM 0 HG2 LYS A 7 -0.462 3.317 9.548 1.00 1.30 H new ATOM 0 HG3 LYS A 7 1.064 4.143 9.301 1.00 1.30 H new ATOM 0 HD2 LYS A 7 -0.533 6.221 8.709 1.00 2.53 H new ATOM 0 HD3 LYS A 7 -1.702 5.322 9.657 1.00 2.53 H new ATOM 0 HE2 LYS A 7 1.026 6.259 10.634 1.00 2.86 H new ATOM 0 HE3 LYS A 7 -0.509 7.015 11.014 1.00 2.86 H new ATOM 0 HZ1 LYS A 7 0.241 5.611 12.796 1.00 3.42 H new ATOM 0 HZ2 LYS A 7 -1.195 4.993 12.135 1.00 3.42 H new ATOM 0 HZ3 LYS A 7 0.292 4.261 11.767 1.00 3.42 H new ATOM 115 N SER A 8 -2.990 2.887 7.267 1.00 0.66 N ATOM 116 CA SER A 8 -4.311 2.594 7.811 1.00 0.88 C ATOM 117 C SER A 8 -4.614 1.110 7.610 1.00 0.78 C ATOM 118 O SER A 8 -4.942 0.386 8.555 1.00 0.77 O ATOM 119 CB SER A 8 -5.358 3.501 7.143 1.00 1.18 C ATOM 120 OG SER A 8 -6.650 3.293 7.679 1.00 2.02 O ATOM 0 H SER A 8 -2.982 3.650 6.591 1.00 0.66 H new ATOM 0 HA SER A 8 -4.341 2.800 8.881 1.00 0.88 H new ATOM 0 HB2 SER A 8 -5.073 4.545 7.276 1.00 1.18 H new ATOM 0 HB3 SER A 8 -5.374 3.309 6.070 1.00 1.18 H new ATOM 0 HG SER A 8 -7.289 3.887 7.232 1.00 2.02 H new ATOM 126 N LYS A 9 -4.439 0.633 6.374 1.00 0.75 N ATOM 127 CA LYS A 9 -4.707 -0.764 6.100 1.00 0.75 C ATOM 128 C LYS A 9 -3.739 -1.677 6.855 1.00 0.57 C ATOM 129 O LYS A 9 -4.152 -2.701 7.386 1.00 0.59 O ATOM 130 CB LYS A 9 -4.680 -1.049 4.596 1.00 0.93 C ATOM 131 CG LYS A 9 -5.991 -1.692 4.137 1.00 0.92 C ATOM 132 CD LYS A 9 -6.288 -3.025 4.852 1.00 1.73 C ATOM 133 CE LYS A 9 -7.757 -3.449 4.739 1.00 1.17 C ATOM 134 NZ LYS A 9 -8.021 -4.173 3.490 1.00 2.45 N ATOM 0 H LYS A 9 -4.122 1.182 5.575 1.00 0.75 H new ATOM 0 HA LYS A 9 -5.712 -0.982 6.461 1.00 0.75 H new ATOM 0 HB2 LYS A 9 -4.515 -0.121 4.049 1.00 0.93 H new ATOM 0 HB3 LYS A 9 -3.845 -1.710 4.362 1.00 0.93 H new ATOM 0 HG2 LYS A 9 -6.812 -0.998 4.317 1.00 0.92 H new ATOM 0 HG3 LYS A 9 -5.948 -1.864 3.062 1.00 0.92 H new ATOM 0 HD2 LYS A 9 -5.656 -3.806 4.430 1.00 1.73 H new ATOM 0 HD3 LYS A 9 -6.021 -2.934 5.905 1.00 1.73 H new ATOM 0 HE2 LYS A 9 -8.019 -4.081 5.588 1.00 1.17 H new ATOM 0 HE3 LYS A 9 -8.395 -2.567 4.789 1.00 1.17 H new ATOM 0 HZ1 LYS A 9 -8.656 -4.974 3.681 1.00 2.45 H new ATOM 0 HZ2 LYS A 9 -8.469 -3.532 2.805 1.00 2.45 H new ATOM 0 HZ3 LYS A 9 -7.125 -4.527 3.098 1.00 2.45 H new ATOM 148 N ARG A 10 -2.460 -1.314 6.896 1.00 0.47 N ATOM 149 CA ARG A 10 -1.397 -2.010 7.606 1.00 0.46 C ATOM 150 C ARG A 10 -1.828 -2.249 9.058 1.00 0.40 C ATOM 151 O ARG A 10 -1.686 -3.357 9.579 1.00 0.43 O ATOM 152 CB ARG A 10 -0.119 -1.155 7.534 1.00 0.52 C ATOM 153 CG ARG A 10 1.184 -1.944 7.639 1.00 0.93 C ATOM 154 CD ARG A 10 2.218 -1.108 8.402 1.00 2.10 C ATOM 155 NE ARG A 10 2.587 0.139 7.701 1.00 1.61 N ATOM 156 CZ ARG A 10 3.000 1.271 8.297 1.00 3.12 C ATOM 157 NH1 ARG A 10 3.255 1.276 9.613 1.00 5.24 N ATOM 158 NH2 ARG A 10 3.201 2.379 7.577 1.00 2.69 N ATOM 0 H ARG A 10 -2.122 -0.484 6.409 1.00 0.47 H new ATOM 0 HA ARG A 10 -1.197 -2.980 7.150 1.00 0.46 H new ATOM 0 HB2 ARG A 10 -0.119 -0.604 6.593 1.00 0.52 H new ATOM 0 HB3 ARG A 10 -0.146 -0.417 8.336 1.00 0.52 H new ATOM 0 HG2 ARG A 10 1.011 -2.889 8.154 1.00 0.93 H new ATOM 0 HG3 ARG A 10 1.557 -2.187 6.644 1.00 0.93 H new ATOM 0 HD2 ARG A 10 1.821 -0.860 9.386 1.00 2.10 H new ATOM 0 HD3 ARG A 10 3.115 -1.707 8.561 1.00 2.10 H new ATOM 0 HE ARG A 10 2.523 0.141 6.683 1.00 1.61 H new ATOM 0 HH11 ARG A 10 3.136 0.423 10.159 1.00 5.24 H new ATOM 0 HH12 ARG A 10 3.569 2.133 10.068 1.00 5.24 H new ATOM 0 HH21 ARG A 10 3.041 2.369 6.570 1.00 2.69 H new ATOM 0 HH22 ARG A 10 3.514 3.235 8.035 1.00 2.69 H new ATOM 172 N ILE A 11 -2.384 -1.208 9.693 1.00 0.47 N ATOM 173 CA ILE A 11 -2.961 -1.280 11.030 1.00 0.67 C ATOM 174 C ILE A 11 -4.082 -2.315 11.067 1.00 0.72 C ATOM 175 O ILE A 11 -4.031 -3.237 11.873 1.00 0.75 O ATOM 176 CB ILE A 11 -3.416 0.119 11.519 1.00 0.88 C ATOM 177 CG1 ILE A 11 -2.374 0.711 12.479 1.00 0.98 C ATOM 178 CG2 ILE A 11 -4.779 0.136 12.238 1.00 1.66 C ATOM 179 CD1 ILE A 11 -1.234 1.406 11.736 1.00 1.06 C ATOM 0 H ILE A 11 -2.443 -0.278 9.279 1.00 0.47 H new ATOM 0 HA ILE A 11 -2.194 -1.612 11.730 1.00 0.67 H new ATOM 0 HB ILE A 11 -3.519 0.711 10.610 1.00 0.88 H new ATOM 0 HG12 ILE A 11 -2.860 1.424 13.145 1.00 0.98 H new ATOM 0 HG13 ILE A 11 -1.967 -0.083 13.105 1.00 0.98 H new ATOM 0 HG21 ILE A 11 -5.016 1.155 12.545 1.00 1.66 H new ATOM 0 HG22 ILE A 11 -5.552 -0.228 11.561 1.00 1.66 H new ATOM 0 HG23 ILE A 11 -4.734 -0.506 13.117 1.00 1.66 H new ATOM 0 HD11 ILE A 11 -0.522 1.809 12.457 1.00 1.06 H new ATOM 0 HD12 ILE A 11 -0.729 0.688 11.090 1.00 1.06 H new ATOM 0 HD13 ILE A 11 -1.636 2.218 11.131 1.00 1.06 H new ATOM 191 N GLN A 12 -5.090 -2.171 10.206 1.00 0.79 N ATOM 192 CA GLN A 12 -6.214 -3.103 10.167 1.00 0.97 C ATOM 193 C GLN A 12 -5.742 -4.556 9.975 1.00 0.86 C ATOM 194 O GLN A 12 -6.274 -5.472 10.595 1.00 0.95 O ATOM 195 CB GLN A 12 -7.229 -2.637 9.114 1.00 1.18 C ATOM 196 CG GLN A 12 -8.247 -3.733 8.784 1.00 2.25 C ATOM 197 CD GLN A 12 -9.555 -3.162 8.251 1.00 2.45 C ATOM 198 OE1 GLN A 12 -9.788 -3.140 7.048 1.00 3.47 O ATOM 199 NE2 GLN A 12 -10.420 -2.705 9.152 1.00 2.42 N ATOM 0 H GLN A 12 -5.150 -1.414 9.524 1.00 0.79 H new ATOM 0 HA GLN A 12 -6.724 -3.101 11.130 1.00 0.97 H new ATOM 0 HB2 GLN A 12 -7.752 -1.753 9.479 1.00 1.18 H new ATOM 0 HB3 GLN A 12 -6.702 -2.344 8.206 1.00 1.18 H new ATOM 0 HG2 GLN A 12 -7.821 -4.412 8.045 1.00 2.25 H new ATOM 0 HG3 GLN A 12 -8.448 -4.322 9.679 1.00 2.25 H new ATOM 0 HE21 GLN A 12 -10.189 -2.741 10.145 1.00 2.42 H new ATOM 0 HE22 GLN A 12 -11.314 -2.319 8.850 1.00 2.42 H new ATOM 208 N LEU A 13 -4.747 -4.763 9.115 1.00 0.72 N ATOM 209 CA LEU A 13 -4.092 -6.047 8.889 1.00 0.71 C ATOM 210 C LEU A 13 -3.278 -6.475 10.113 1.00 0.60 C ATOM 211 O LEU A 13 -3.110 -7.667 10.354 1.00 0.68 O ATOM 212 CB LEU A 13 -3.219 -5.947 7.623 1.00 0.74 C ATOM 213 CG LEU A 13 -3.910 -6.435 6.335 1.00 1.00 C ATOM 214 CD1 LEU A 13 -3.591 -7.911 6.085 1.00 1.86 C ATOM 215 CD2 LEU A 13 -5.427 -6.214 6.294 1.00 1.52 C ATOM 0 H LEU A 13 -4.363 -4.015 8.537 1.00 0.72 H new ATOM 0 HA LEU A 13 -4.846 -6.819 8.735 1.00 0.71 H new ATOM 0 HB2 LEU A 13 -2.915 -4.909 7.487 1.00 0.74 H new ATOM 0 HB3 LEU A 13 -2.310 -6.528 7.776 1.00 0.74 H new ATOM 0 HG LEU A 13 -3.500 -5.814 5.539 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.086 -8.241 5.172 1.00 1.86 H new ATOM 0 HD12 LEU A 13 -2.514 -8.038 5.979 1.00 1.86 H new ATOM 0 HD13 LEU A 13 -3.946 -8.507 6.926 1.00 1.86 H new ATOM 0 HD21 LEU A 13 -5.824 -6.589 5.351 1.00 1.52 H new ATOM 0 HD22 LEU A 13 -5.895 -6.747 7.122 1.00 1.52 H new ATOM 0 HD23 LEU A 13 -5.642 -5.149 6.381 1.00 1.52 H new ATOM 227 N GLY A 14 -2.765 -5.512 10.876 1.00 0.51 N ATOM 228 CA GLY A 14 -1.981 -5.750 12.074 1.00 0.58 C ATOM 229 C GLY A 14 -0.592 -6.253 11.707 1.00 0.51 C ATOM 230 O GLY A 14 -0.033 -7.088 12.415 1.00 0.63 O ATOM 0 H GLY A 14 -2.889 -4.521 10.668 1.00 0.51 H new ATOM 0 HA2 GLY A 14 -1.900 -4.830 12.653 1.00 0.58 H new ATOM 0 HA3 GLY A 14 -2.484 -6.481 12.707 1.00 0.58 H new ATOM 234 N LEU A 15 -0.035 -5.742 10.603 1.00 0.45 N ATOM 235 CA LEU A 15 1.268 -6.148 10.091 1.00 0.48 C ATOM 236 C LEU A 15 2.189 -4.928 10.024 1.00 0.49 C ATOM 237 O LEU A 15 1.757 -3.804 10.278 1.00 0.54 O ATOM 238 CB LEU A 15 1.099 -6.831 8.721 1.00 0.52 C ATOM 239 CG LEU A 15 0.180 -8.068 8.740 1.00 0.58 C ATOM 240 CD1 LEU A 15 0.057 -8.644 7.325 1.00 0.76 C ATOM 241 CD2 LEU A 15 0.689 -9.181 9.668 1.00 0.88 C ATOM 0 H LEU A 15 -0.488 -5.025 10.036 1.00 0.45 H new ATOM 0 HA LEU A 15 1.730 -6.875 10.760 1.00 0.48 H new ATOM 0 HB2 LEU A 15 0.698 -6.106 8.013 1.00 0.52 H new ATOM 0 HB3 LEU A 15 2.081 -7.128 8.352 1.00 0.52 H new ATOM 0 HG LEU A 15 -0.785 -7.729 9.117 1.00 0.58 H new ATOM 0 HD11 LEU A 15 -0.594 -9.518 7.343 1.00 0.76 H new ATOM 0 HD12 LEU A 15 -0.366 -7.890 6.661 1.00 0.76 H new ATOM 0 HD13 LEU A 15 1.044 -8.933 6.963 1.00 0.76 H new ATOM 0 HD21 LEU A 15 -0.001 -10.024 9.638 1.00 0.88 H new ATOM 0 HD22 LEU A 15 1.675 -9.507 9.338 1.00 0.88 H new ATOM 0 HD23 LEU A 15 0.755 -8.803 10.688 1.00 0.88 H new ATOM 253 N ASN A 16 3.465 -5.141 9.690 1.00 0.53 N ATOM 254 CA ASN A 16 4.431 -4.068 9.469 1.00 0.54 C ATOM 255 C ASN A 16 4.588 -3.838 7.963 1.00 0.48 C ATOM 256 O ASN A 16 4.133 -4.641 7.145 1.00 0.49 O ATOM 257 CB ASN A 16 5.773 -4.363 10.161 1.00 0.53 C ATOM 258 CG ASN A 16 6.435 -5.644 9.672 1.00 0.62 C ATOM 259 OD1 ASN A 16 5.874 -6.347 8.848 1.00 1.56 O ATOM 260 ND2 ASN A 16 7.629 -5.966 10.153 1.00 1.39 N ATOM 0 H ASN A 16 3.858 -6.074 9.565 1.00 0.53 H new ATOM 0 HA ASN A 16 4.060 -3.149 9.922 1.00 0.54 H new ATOM 0 HB2 ASN A 16 6.451 -3.526 9.995 1.00 0.53 H new ATOM 0 HB3 ASN A 16 5.611 -4.434 11.237 1.00 0.53 H new ATOM 0 HD21 ASN A 16 8.095 -6.815 9.834 1.00 1.39 H new ATOM 0 HD22 ASN A 16 8.081 -5.364 10.842 1.00 1.39 H new ATOM 267 N GLN A 17 5.227 -2.720 7.595 1.00 0.45 N ATOM 268 CA GLN A 17 5.461 -2.391 6.193 1.00 0.44 C ATOM 269 C GLN A 17 6.237 -3.531 5.514 1.00 0.44 C ATOM 270 O GLN A 17 6.018 -3.803 4.339 1.00 0.44 O ATOM 271 CB GLN A 17 6.196 -1.047 6.038 1.00 0.43 C ATOM 272 CG GLN A 17 5.328 0.213 5.925 1.00 0.61 C ATOM 273 CD GLN A 17 6.079 1.368 5.253 1.00 1.09 C ATOM 274 OE1 GLN A 17 6.523 1.244 4.124 1.00 2.82 O ATOM 275 NE2 GLN A 17 6.241 2.508 5.915 1.00 0.72 N ATOM 0 H GLN A 17 5.590 -2.031 8.254 1.00 0.45 H new ATOM 0 HA GLN A 17 4.495 -2.280 5.701 1.00 0.44 H new ATOM 0 HB2 GLN A 17 6.861 -0.924 6.893 1.00 0.43 H new ATOM 0 HB3 GLN A 17 6.825 -1.106 5.150 1.00 0.43 H new ATOM 0 HG2 GLN A 17 4.429 -0.016 5.353 1.00 0.61 H new ATOM 0 HG3 GLN A 17 5.004 0.521 6.919 1.00 0.61 H new ATOM 0 HE21 GLN A 17 5.868 2.607 6.859 1.00 0.72 H new ATOM 0 HE22 GLN A 17 6.739 3.285 5.479 1.00 0.72 H new ATOM 284 N ALA A 18 7.122 -4.213 6.250 1.00 0.50 N ATOM 285 CA ALA A 18 7.917 -5.323 5.734 1.00 0.54 C ATOM 286 C ALA A 18 7.043 -6.502 5.275 1.00 0.46 C ATOM 287 O ALA A 18 7.129 -6.942 4.130 1.00 0.45 O ATOM 288 CB ALA A 18 8.934 -5.759 6.795 1.00 0.68 C ATOM 0 H ALA A 18 7.305 -4.004 7.231 1.00 0.50 H new ATOM 0 HA ALA A 18 8.450 -4.978 4.848 1.00 0.54 H new ATOM 0 HB1 ALA A 18 9.528 -6.588 6.411 1.00 0.68 H new ATOM 0 HB2 ALA A 18 9.591 -4.923 7.035 1.00 0.68 H new ATOM 0 HB3 ALA A 18 8.407 -6.077 7.695 1.00 0.68 H new ATOM 294 N GLU A 19 6.202 -7.030 6.166 1.00 0.45 N ATOM 295 CA GLU A 19 5.267 -8.107 5.863 1.00 0.44 C ATOM 296 C GLU A 19 4.333 -7.685 4.742 1.00 0.46 C ATOM 297 O GLU A 19 4.128 -8.426 3.783 1.00 0.44 O ATOM 298 CB GLU A 19 4.475 -8.482 7.119 1.00 0.56 C ATOM 299 CG GLU A 19 5.324 -9.313 8.090 1.00 0.60 C ATOM 300 CD GLU A 19 5.608 -10.708 7.544 1.00 2.02 C ATOM 301 OE1 GLU A 19 4.618 -11.394 7.207 1.00 2.72 O ATOM 302 OE2 GLU A 19 6.810 -11.043 7.442 1.00 3.50 O ATOM 0 H GLU A 19 6.153 -6.713 7.134 1.00 0.45 H new ATOM 0 HA GLU A 19 5.825 -8.984 5.534 1.00 0.44 H new ATOM 0 HB2 GLU A 19 4.131 -7.576 7.618 1.00 0.56 H new ATOM 0 HB3 GLU A 19 3.587 -9.046 6.836 1.00 0.56 H new ATOM 0 HG2 GLU A 19 6.266 -8.799 8.281 1.00 0.60 H new ATOM 0 HG3 GLU A 19 4.807 -9.395 9.046 1.00 0.60 H new ATOM 309 N LEU A 20 3.789 -6.474 4.844 1.00 0.53 N ATOM 310 CA LEU A 20 2.987 -5.911 3.774 1.00 0.57 C ATOM 311 C LEU A 20 3.764 -5.959 2.450 1.00 0.55 C ATOM 312 O LEU A 20 3.240 -6.441 1.450 1.00 0.58 O ATOM 313 CB LEU A 20 2.513 -4.526 4.217 1.00 0.68 C ATOM 314 CG LEU A 20 1.803 -3.724 3.117 1.00 0.93 C ATOM 315 CD1 LEU A 20 0.782 -2.772 3.740 1.00 1.99 C ATOM 316 CD2 LEU A 20 2.819 -2.884 2.343 1.00 1.75 C ATOM 0 H LEU A 20 3.892 -5.869 5.658 1.00 0.53 H new ATOM 0 HA LEU A 20 2.088 -6.495 3.576 1.00 0.57 H new ATOM 0 HB2 LEU A 20 1.836 -4.639 5.063 1.00 0.68 H new ATOM 0 HB3 LEU A 20 3.372 -3.956 4.570 1.00 0.68 H new ATOM 0 HG LEU A 20 1.306 -4.427 2.449 1.00 0.93 H new ATOM 0 HD11 LEU A 20 0.283 -2.207 2.952 1.00 1.99 H new ATOM 0 HD12 LEU A 20 0.043 -3.346 4.299 1.00 1.99 H new ATOM 0 HD13 LEU A 20 1.291 -2.083 4.414 1.00 1.99 H new ATOM 0 HD21 LEU A 20 2.306 -2.319 1.565 1.00 1.75 H new ATOM 0 HD22 LEU A 20 3.316 -2.194 3.025 1.00 1.75 H new ATOM 0 HD23 LEU A 20 3.560 -3.540 1.886 1.00 1.75 H new ATOM 328 N ALA A 21 5.027 -5.527 2.436 1.00 0.53 N ATOM 329 CA ALA A 21 5.857 -5.539 1.240 1.00 0.54 C ATOM 330 C ALA A 21 6.059 -6.943 0.683 1.00 0.46 C ATOM 331 O ALA A 21 5.956 -7.154 -0.527 1.00 0.45 O ATOM 332 CB ALA A 21 7.209 -4.883 1.518 1.00 0.57 C ATOM 0 H ALA A 21 5.501 -5.158 3.261 1.00 0.53 H new ATOM 0 HA ALA A 21 5.326 -4.964 0.482 1.00 0.54 H new ATOM 0 HB1 ALA A 21 7.815 -4.901 0.612 1.00 0.57 H new ATOM 0 HB2 ALA A 21 7.055 -3.850 1.831 1.00 0.57 H new ATOM 0 HB3 ALA A 21 7.722 -5.429 2.310 1.00 0.57 H new ATOM 338 N GLN A 22 6.335 -7.906 1.562 1.00 0.45 N ATOM 339 CA GLN A 22 6.392 -9.304 1.163 1.00 0.47 C ATOM 340 C GLN A 22 5.069 -9.710 0.507 1.00 0.45 C ATOM 341 O GLN A 22 5.073 -10.325 -0.556 1.00 0.47 O ATOM 342 CB GLN A 22 6.710 -10.192 2.369 1.00 0.66 C ATOM 343 CG GLN A 22 8.174 -10.077 2.805 1.00 1.39 C ATOM 344 CD GLN A 22 8.388 -10.905 4.065 1.00 1.79 C ATOM 345 OE1 GLN A 22 8.837 -12.046 4.007 1.00 2.33 O ATOM 346 NE2 GLN A 22 8.018 -10.323 5.198 1.00 2.76 N ATOM 0 H GLN A 22 6.521 -7.740 2.551 1.00 0.45 H new ATOM 0 HA GLN A 22 7.192 -9.437 0.434 1.00 0.47 H new ATOM 0 HB2 GLN A 22 6.063 -9.916 3.201 1.00 0.66 H new ATOM 0 HB3 GLN A 22 6.487 -11.230 2.122 1.00 0.66 H new ATOM 0 HG2 GLN A 22 8.831 -10.427 2.009 1.00 1.39 H new ATOM 0 HG3 GLN A 22 8.429 -9.034 2.993 1.00 1.39 H new ATOM 0 HE21 GLN A 22 7.651 -9.371 5.186 1.00 2.76 H new ATOM 0 HE22 GLN A 22 8.100 -10.827 6.081 1.00 2.76 H new ATOM 355 N LYS A 23 3.937 -9.341 1.112 1.00 0.45 N ATOM 356 CA LYS A 23 2.615 -9.657 0.589 1.00 0.53 C ATOM 357 C LYS A 23 2.342 -8.984 -0.764 1.00 0.56 C ATOM 358 O LYS A 23 1.672 -9.560 -1.616 1.00 0.63 O ATOM 359 CB LYS A 23 1.550 -9.316 1.643 1.00 0.64 C ATOM 360 CG LYS A 23 0.664 -10.535 1.899 1.00 1.49 C ATOM 361 CD LYS A 23 -0.357 -10.250 3.012 1.00 1.84 C ATOM 362 CE LYS A 23 -0.296 -11.305 4.128 1.00 1.73 C ATOM 363 NZ LYS A 23 -0.573 -12.671 3.635 1.00 3.10 N ATOM 0 H LYS A 23 3.917 -8.812 1.984 1.00 0.45 H new ATOM 0 HA LYS A 23 2.570 -10.728 0.389 1.00 0.53 H new ATOM 0 HB2 LYS A 23 2.030 -9.003 2.570 1.00 0.64 H new ATOM 0 HB3 LYS A 23 0.942 -8.479 1.301 1.00 0.64 H new ATOM 0 HG2 LYS A 23 0.141 -10.808 0.982 1.00 1.49 H new ATOM 0 HG3 LYS A 23 1.284 -11.387 2.178 1.00 1.49 H new ATOM 0 HD2 LYS A 23 -0.168 -9.263 3.434 1.00 1.84 H new ATOM 0 HD3 LYS A 23 -1.361 -10.228 2.587 1.00 1.84 H new ATOM 0 HE2 LYS A 23 0.691 -11.283 4.590 1.00 1.73 H new ATOM 0 HE3 LYS A 23 -1.017 -11.050 4.904 1.00 1.73 H new ATOM 0 HZ1 LYS A 23 -0.804 -13.290 4.438 1.00 3.10 H new ATOM 0 HZ2 LYS A 23 -1.376 -12.646 2.975 1.00 3.10 H new ATOM 0 HZ3 LYS A 23 0.266 -13.040 3.144 1.00 3.10 H new ATOM 377 N VAL A 24 2.890 -7.786 -0.973 1.00 0.51 N ATOM 378 CA VAL A 24 2.893 -7.101 -2.263 1.00 0.54 C ATOM 379 C VAL A 24 3.848 -7.789 -3.246 1.00 0.53 C ATOM 380 O VAL A 24 3.644 -7.721 -4.455 1.00 0.63 O ATOM 381 CB VAL A 24 3.310 -5.640 -2.059 1.00 0.53 C ATOM 382 CG1 VAL A 24 3.361 -4.872 -3.385 1.00 0.57 C ATOM 383 CG2 VAL A 24 2.361 -4.905 -1.115 1.00 0.72 C ATOM 0 H VAL A 24 3.353 -7.256 -0.235 1.00 0.51 H new ATOM 0 HA VAL A 24 1.889 -7.141 -2.685 1.00 0.54 H new ATOM 0 HB VAL A 24 4.307 -5.674 -1.619 1.00 0.53 H new ATOM 0 HG11 VAL A 24 3.660 -3.841 -3.197 1.00 0.57 H new ATOM 0 HG12 VAL A 24 4.083 -5.344 -4.051 1.00 0.57 H new ATOM 0 HG13 VAL A 24 2.376 -4.884 -3.851 1.00 0.57 H new ATOM 0 HG21 VAL A 24 2.692 -3.873 -0.997 1.00 0.72 H new ATOM 0 HG22 VAL A 24 1.353 -4.918 -1.530 1.00 0.72 H new ATOM 0 HG23 VAL A 24 2.360 -5.399 -0.143 1.00 0.72 H new ATOM 393 N GLY A 25 4.898 -8.435 -2.737 1.00 0.47 N ATOM 394 CA GLY A 25 5.917 -9.073 -3.549 1.00 0.50 C ATOM 395 C GLY A 25 6.926 -8.037 -4.028 1.00 0.49 C ATOM 396 O GLY A 25 7.427 -8.129 -5.147 1.00 0.57 O ATOM 0 H GLY A 25 5.060 -8.527 -1.734 1.00 0.47 H new ATOM 0 HA2 GLY A 25 6.424 -9.846 -2.971 1.00 0.50 H new ATOM 0 HA3 GLY A 25 5.456 -9.566 -4.405 1.00 0.50 H new ATOM 400 N THR A 26 7.237 -7.057 -3.175 1.00 0.43 N ATOM 401 CA THR A 26 8.299 -6.090 -3.414 1.00 0.46 C ATOM 402 C THR A 26 9.146 -5.965 -2.140 1.00 0.48 C ATOM 403 O THR A 26 9.196 -6.887 -1.329 1.00 0.53 O ATOM 404 CB THR A 26 7.716 -4.758 -3.926 1.00 0.46 C ATOM 405 OG1 THR A 26 8.789 -3.925 -4.337 1.00 0.60 O ATOM 406 CG2 THR A 26 6.875 -4.053 -2.862 1.00 0.43 C ATOM 0 H THR A 26 6.750 -6.916 -2.290 1.00 0.43 H new ATOM 0 HA THR A 26 8.965 -6.427 -4.208 1.00 0.46 H new ATOM 0 HB THR A 26 7.052 -4.967 -4.765 1.00 0.46 H new ATOM 0 HG1 THR A 26 8.723 -3.059 -3.884 1.00 0.60 H new ATOM 0 HG21 THR A 26 6.485 -3.119 -3.267 1.00 0.43 H new ATOM 0 HG22 THR A 26 6.045 -4.696 -2.569 1.00 0.43 H new ATOM 0 HG23 THR A 26 7.494 -3.840 -1.991 1.00 0.43 H new ATOM 414 N THR A 27 9.809 -4.823 -1.968 1.00 0.53 N ATOM 415 CA THR A 27 10.691 -4.504 -0.855 1.00 0.59 C ATOM 416 C THR A 27 10.082 -3.364 -0.048 1.00 0.55 C ATOM 417 O THR A 27 9.543 -2.442 -0.651 1.00 0.55 O ATOM 418 CB THR A 27 12.060 -4.094 -1.423 1.00 0.69 C ATOM 419 OG1 THR A 27 11.917 -3.293 -2.580 1.00 0.73 O ATOM 420 CG2 THR A 27 12.854 -5.346 -1.801 1.00 0.88 C ATOM 0 H THR A 27 9.739 -4.057 -2.638 1.00 0.53 H new ATOM 0 HA THR A 27 10.816 -5.366 -0.200 1.00 0.59 H new ATOM 0 HB THR A 27 12.581 -3.522 -0.655 1.00 0.69 H new ATOM 0 HG1 THR A 27 12.803 -3.046 -2.918 1.00 0.73 H new ATOM 0 HG21 THR A 27 13.824 -5.054 -2.203 1.00 0.88 H new ATOM 0 HG22 THR A 27 13.000 -5.965 -0.916 1.00 0.88 H new ATOM 0 HG23 THR A 27 12.305 -5.912 -2.553 1.00 0.88 H new ATOM 428 N GLN A 28 10.201 -3.409 1.291 1.00 0.62 N ATOM 429 CA GLN A 28 9.818 -2.343 2.226 1.00 0.63 C ATOM 430 C GLN A 28 10.039 -0.970 1.594 1.00 0.60 C ATOM 431 O GLN A 28 9.119 -0.167 1.516 1.00 0.54 O ATOM 432 CB GLN A 28 10.574 -2.543 3.561 1.00 0.71 C ATOM 433 CG GLN A 28 10.959 -1.302 4.395 1.00 1.16 C ATOM 434 CD GLN A 28 9.771 -0.504 4.923 1.00 1.36 C ATOM 435 OE1 GLN A 28 8.801 -0.309 4.214 1.00 3.08 O ATOM 436 NE2 GLN A 28 9.821 -0.032 6.165 1.00 1.78 N ATOM 0 H GLN A 28 10.583 -4.225 1.768 1.00 0.62 H new ATOM 0 HA GLN A 28 8.752 -2.395 2.449 1.00 0.63 H new ATOM 0 HB2 GLN A 28 9.962 -3.187 4.193 1.00 0.71 H new ATOM 0 HB3 GLN A 28 11.491 -3.090 3.341 1.00 0.71 H new ATOM 0 HG2 GLN A 28 11.570 -1.622 5.239 1.00 1.16 H new ATOM 0 HG3 GLN A 28 11.579 -0.646 3.783 1.00 1.16 H new ATOM 0 HE21 GLN A 28 10.643 -0.206 6.744 1.00 1.78 H new ATOM 0 HE22 GLN A 28 9.038 0.504 6.539 1.00 1.78 H new ATOM 445 N GLN A 29 11.239 -0.726 1.073 1.00 0.72 N ATOM 446 CA GLN A 29 11.576 0.535 0.436 1.00 0.77 C ATOM 447 C GLN A 29 10.523 1.028 -0.554 1.00 0.68 C ATOM 448 O GLN A 29 10.249 2.213 -0.622 1.00 0.66 O ATOM 449 CB GLN A 29 12.932 0.409 -0.243 1.00 0.93 C ATOM 450 CG GLN A 29 12.944 -0.215 -1.644 1.00 2.03 C ATOM 451 CD GLN A 29 12.595 0.741 -2.789 1.00 3.00 C ATOM 452 OE1 GLN A 29 11.813 0.399 -3.668 1.00 4.60 O ATOM 453 NE2 GLN A 29 13.142 1.950 -2.797 1.00 2.93 N ATOM 0 H GLN A 29 12.003 -1.401 1.083 1.00 0.72 H new ATOM 0 HA GLN A 29 11.613 1.288 1.223 1.00 0.77 H new ATOM 0 HB2 GLN A 29 13.373 1.403 -0.309 1.00 0.93 H new ATOM 0 HB3 GLN A 29 13.581 -0.185 0.400 1.00 0.93 H new ATOM 0 HG2 GLN A 29 13.934 -0.632 -1.830 1.00 2.03 H new ATOM 0 HG3 GLN A 29 12.240 -1.047 -1.659 1.00 2.03 H new ATOM 0 HE21 GLN A 29 13.791 2.221 -2.059 1.00 2.93 H new ATOM 0 HE22 GLN A 29 12.913 2.608 -3.542 1.00 2.93 H new ATOM 462 N SER A 30 9.975 0.126 -1.358 1.00 0.68 N ATOM 463 CA SER A 30 8.915 0.435 -2.307 1.00 0.68 C ATOM 464 C SER A 30 7.679 0.955 -1.573 1.00 0.57 C ATOM 465 O SER A 30 7.023 1.878 -2.045 1.00 0.59 O ATOM 466 CB SER A 30 8.537 -0.775 -3.163 1.00 0.74 C ATOM 467 OG SER A 30 9.650 -1.346 -3.816 1.00 1.03 O ATOM 0 H SER A 30 10.259 -0.854 -1.369 1.00 0.68 H new ATOM 0 HA SER A 30 9.297 1.208 -2.974 1.00 0.68 H new ATOM 0 HB2 SER A 30 8.064 -1.528 -2.533 1.00 0.74 H new ATOM 0 HB3 SER A 30 7.799 -0.473 -3.907 1.00 0.74 H new ATOM 0 HG SER A 30 10.411 -0.730 -3.765 1.00 1.03 H new ATOM 473 N ILE A 31 7.338 0.360 -0.433 1.00 0.54 N ATOM 474 CA ILE A 31 6.198 0.757 0.353 1.00 0.47 C ATOM 475 C ILE A 31 6.534 2.085 1.000 1.00 0.45 C ATOM 476 O ILE A 31 5.756 3.006 0.850 1.00 0.48 O ATOM 477 CB ILE A 31 5.833 -0.310 1.388 1.00 0.51 C ATOM 478 CG1 ILE A 31 5.427 -1.635 0.745 1.00 0.77 C ATOM 479 CG2 ILE A 31 4.592 0.133 2.170 1.00 0.64 C ATOM 480 CD1 ILE A 31 6.412 -2.271 -0.209 1.00 1.33 C ATOM 0 H ILE A 31 7.859 -0.420 -0.033 1.00 0.54 H new ATOM 0 HA ILE A 31 5.318 0.866 -0.281 1.00 0.47 H new ATOM 0 HB ILE A 31 6.720 -0.436 2.009 1.00 0.51 H new ATOM 0 HG12 ILE A 31 5.221 -2.348 1.543 1.00 0.77 H new ATOM 0 HG13 ILE A 31 4.491 -1.477 0.209 1.00 0.77 H new ATOM 0 HG21 ILE A 31 4.335 -0.629 2.906 1.00 0.64 H new ATOM 0 HG22 ILE A 31 4.800 1.074 2.679 1.00 0.64 H new ATOM 0 HG23 ILE A 31 3.758 0.269 1.482 1.00 0.64 H new ATOM 0 HD11 ILE A 31 5.998 -3.204 -0.591 1.00 1.33 H new ATOM 0 HD12 ILE A 31 6.604 -1.592 -1.040 1.00 1.33 H new ATOM 0 HD13 ILE A 31 7.345 -2.476 0.315 1.00 1.33 H new ATOM 492 N GLU A 32 7.678 2.221 1.669 1.00 0.50 N ATOM 493 CA GLU A 32 8.068 3.487 2.277 1.00 0.55 C ATOM 494 C GLU A 32 8.078 4.600 1.225 1.00 0.60 C ATOM 495 O GLU A 32 7.414 5.620 1.404 1.00 0.59 O ATOM 496 CB GLU A 32 9.416 3.359 2.993 1.00 0.75 C ATOM 497 CG GLU A 32 9.942 4.726 3.460 1.00 0.76 C ATOM 498 CD GLU A 32 11.086 4.553 4.444 1.00 1.69 C ATOM 499 OE1 GLU A 32 10.778 4.437 5.650 1.00 2.84 O ATOM 500 OE2 GLU A 32 12.241 4.514 3.969 1.00 2.66 O ATOM 0 H GLU A 32 8.351 1.466 1.803 1.00 0.50 H new ATOM 0 HA GLU A 32 7.331 3.755 3.034 1.00 0.55 H new ATOM 0 HB2 GLU A 32 9.311 2.696 3.852 1.00 0.75 H new ATOM 0 HB3 GLU A 32 10.142 2.899 2.323 1.00 0.75 H new ATOM 0 HG2 GLU A 32 10.280 5.304 2.600 1.00 0.76 H new ATOM 0 HG3 GLU A 32 9.136 5.291 3.928 1.00 0.76 H new ATOM 507 N GLN A 33 8.810 4.412 0.120 1.00 0.76 N ATOM 508 CA GLN A 33 8.914 5.445 -0.907 1.00 0.96 C ATOM 509 C GLN A 33 7.545 5.809 -1.475 1.00 0.91 C ATOM 510 O GLN A 33 7.348 6.925 -1.917 1.00 1.06 O ATOM 511 CB GLN A 33 9.860 5.031 -2.039 1.00 1.24 C ATOM 512 CG GLN A 33 9.225 4.077 -3.049 1.00 1.73 C ATOM 513 CD GLN A 33 10.179 3.558 -4.119 1.00 2.14 C ATOM 514 OE1 GLN A 33 11.394 3.707 -4.037 1.00 3.13 O ATOM 515 NE2 GLN A 33 9.615 2.939 -5.153 1.00 2.38 N ATOM 0 H GLN A 33 9.334 3.560 -0.081 1.00 0.76 H new ATOM 0 HA GLN A 33 9.332 6.326 -0.421 1.00 0.96 H new ATOM 0 HB2 GLN A 33 10.201 5.925 -2.561 1.00 1.24 H new ATOM 0 HB3 GLN A 33 10.742 4.557 -1.609 1.00 1.24 H new ATOM 0 HG2 GLN A 33 8.806 3.227 -2.512 1.00 1.73 H new ATOM 0 HG3 GLN A 33 8.394 4.586 -3.538 1.00 1.73 H new ATOM 0 HE21 GLN A 33 8.601 2.831 -5.192 1.00 2.38 H new ATOM 0 HE22 GLN A 33 10.196 2.572 -5.907 1.00 2.38 H new ATOM 524 N LEU A 34 6.638 4.835 -1.564 1.00 0.86 N ATOM 525 CA LEU A 34 5.266 5.003 -2.057 1.00 0.92 C ATOM 526 C LEU A 34 4.382 5.718 -1.029 1.00 0.78 C ATOM 527 O LEU A 34 3.786 6.751 -1.345 1.00 0.94 O ATOM 528 CB LEU A 34 4.700 3.631 -2.410 1.00 1.06 C ATOM 529 CG LEU A 34 3.268 3.685 -2.949 1.00 1.16 C ATOM 530 CD1 LEU A 34 3.305 4.010 -4.439 1.00 1.80 C ATOM 531 CD2 LEU A 34 2.529 2.360 -2.695 1.00 1.43 C ATOM 0 H LEU A 34 6.843 3.875 -1.286 1.00 0.86 H new ATOM 0 HA LEU A 34 5.281 5.632 -2.947 1.00 0.92 H new ATOM 0 HB2 LEU A 34 5.343 3.161 -3.154 1.00 1.06 H new ATOM 0 HB3 LEU A 34 4.723 2.997 -1.523 1.00 1.06 H new ATOM 0 HG LEU A 34 2.720 4.467 -2.423 1.00 1.16 H new ATOM 0 HD11 LEU A 34 2.288 4.050 -4.828 1.00 1.80 H new ATOM 0 HD12 LEU A 34 3.789 4.975 -4.589 1.00 1.80 H new ATOM 0 HD13 LEU A 34 3.865 3.238 -4.966 1.00 1.80 H new ATOM 0 HD21 LEU A 34 1.515 2.428 -3.088 1.00 1.43 H new ATOM 0 HD22 LEU A 34 3.058 1.547 -3.193 1.00 1.43 H new ATOM 0 HD23 LEU A 34 2.490 2.165 -1.623 1.00 1.43 H new ATOM 543 N GLU A 35 4.470 5.279 0.229 1.00 0.64 N ATOM 544 CA GLU A 35 3.924 5.905 1.416 1.00 0.66 C ATOM 545 C GLU A 35 4.287 7.381 1.449 1.00 0.68 C ATOM 546 O GLU A 35 3.371 8.212 1.399 1.00 0.96 O ATOM 547 CB GLU A 35 4.344 5.225 2.735 1.00 0.60 C ATOM 548 CG GLU A 35 3.528 3.968 3.088 1.00 0.83 C ATOM 549 CD GLU A 35 3.524 3.614 4.582 1.00 1.37 C ATOM 550 OE1 GLU A 35 3.962 4.447 5.404 1.00 2.67 O ATOM 551 OE2 GLU A 35 3.052 2.505 4.933 1.00 2.37 O ATOM 0 H GLU A 35 4.962 4.414 0.451 1.00 0.64 H new ATOM 0 HA GLU A 35 2.843 5.786 1.346 1.00 0.66 H new ATOM 0 HB2 GLU A 35 5.398 4.954 2.671 1.00 0.60 H new ATOM 0 HB3 GLU A 35 4.249 5.945 3.548 1.00 0.60 H new ATOM 0 HG2 GLU A 35 2.499 4.113 2.759 1.00 0.83 H new ATOM 0 HG3 GLU A 35 3.926 3.122 2.528 1.00 0.83 H new ATOM 558 N ASN A 36 5.561 7.738 1.437 1.00 0.67 N ATOM 559 CA ASN A 36 5.942 9.140 1.388 1.00 0.80 C ATOM 560 C ASN A 36 6.069 9.659 -0.051 1.00 1.04 C ATOM 561 O ASN A 36 6.570 10.762 -0.251 1.00 1.25 O ATOM 562 CB ASN A 36 7.231 9.334 2.183 1.00 1.44 C ATOM 563 CG ASN A 36 8.456 9.117 1.306 1.00 1.22 C ATOM 564 OD1 ASN A 36 8.449 8.312 0.389 1.00 2.55 O ATOM 565 ND2 ASN A 36 9.501 9.896 1.518 1.00 1.91 N ATOM 0 H ASN A 36 6.343 7.083 1.460 1.00 0.67 H new ATOM 0 HA ASN A 36 5.150 9.734 1.844 1.00 0.80 H new ATOM 0 HB2 ASN A 36 7.255 10.340 2.603 1.00 1.44 H new ATOM 0 HB3 ASN A 36 7.253 8.638 3.021 1.00 1.44 H new ATOM 0 HD21 ASN A 36 10.318 9.830 0.911 1.00 1.91 H new ATOM 0 HD22 ASN A 36 9.491 10.564 2.289 1.00 1.91 H new ATOM 572 N GLY A 37 5.635 8.880 -1.045 1.00 1.35 N ATOM 573 CA GLY A 37 5.842 9.161 -2.461 1.00 2.26 C ATOM 574 C GLY A 37 4.697 9.972 -2.997 1.00 0.77 C ATOM 575 O GLY A 37 4.875 10.862 -3.824 1.00 1.06 O ATOM 0 H GLY A 37 5.118 8.016 -0.880 1.00 1.35 H new ATOM 0 HA2 GLY A 37 6.778 9.702 -2.600 1.00 2.26 H new ATOM 0 HA3 GLY A 37 5.928 8.227 -3.017 1.00 2.26 H new ATOM 579 N LYS A 38 3.506 9.650 -2.495 1.00 2.30 N ATOM 580 CA LYS A 38 2.296 10.350 -2.864 1.00 4.39 C ATOM 581 C LYS A 38 2.126 10.280 -4.389 1.00 4.21 C ATOM 582 O LYS A 38 1.778 11.268 -5.032 1.00 5.36 O ATOM 583 CB LYS A 38 2.323 11.783 -2.299 1.00 6.03 C ATOM 584 CG LYS A 38 2.850 11.852 -0.847 1.00 6.37 C ATOM 585 CD LYS A 38 4.253 12.486 -0.740 1.00 6.59 C ATOM 586 CE LYS A 38 4.291 13.994 -1.021 1.00 7.55 C ATOM 587 NZ LYS A 38 3.738 14.790 0.092 1.00 9.29 N ATOM 0 H LYS A 38 3.362 8.896 -1.823 1.00 2.30 H new ATOM 0 HA LYS A 38 1.417 9.877 -2.426 1.00 4.39 H new ATOM 0 HB2 LYS A 38 2.949 12.407 -2.937 1.00 6.03 H new ATOM 0 HB3 LYS A 38 1.317 12.200 -2.334 1.00 6.03 H new ATOM 0 HG2 LYS A 38 2.151 12.428 -0.240 1.00 6.37 H new ATOM 0 HG3 LYS A 38 2.880 10.845 -0.430 1.00 6.37 H new ATOM 0 HD2 LYS A 38 4.644 12.305 0.261 1.00 6.59 H new ATOM 0 HD3 LYS A 38 4.920 11.982 -1.439 1.00 6.59 H new ATOM 0 HE2 LYS A 38 5.321 14.300 -1.206 1.00 7.55 H new ATOM 0 HE3 LYS A 38 3.728 14.205 -1.930 1.00 7.55 H new ATOM 0 HZ1 LYS A 38 3.786 15.801 -0.147 1.00 9.29 H new ATOM 0 HZ2 LYS A 38 2.747 14.519 0.253 1.00 9.29 H new ATOM 0 HZ3 LYS A 38 4.291 14.611 0.955 1.00 9.29 H new ATOM 601 N THR A 39 2.329 9.084 -4.959 1.00 2.94 N ATOM 602 CA THR A 39 2.150 8.879 -6.386 1.00 2.73 C ATOM 603 C THR A 39 0.675 8.695 -6.728 1.00 2.65 C ATOM 604 O THR A 39 -0.145 8.309 -5.899 1.00 2.73 O ATOM 605 CB THR A 39 3.011 7.732 -6.927 1.00 2.29 C ATOM 606 OG1 THR A 39 3.220 7.938 -8.315 1.00 3.21 O ATOM 607 CG2 THR A 39 2.339 6.372 -6.736 1.00 2.35 C ATOM 0 H THR A 39 2.617 8.250 -4.446 1.00 2.94 H new ATOM 0 HA THR A 39 2.500 9.781 -6.888 1.00 2.73 H new ATOM 0 HB THR A 39 3.951 7.728 -6.376 1.00 2.29 H new ATOM 0 HG1 THR A 39 3.771 7.212 -8.674 1.00 3.21 H new ATOM 0 HG21 THR A 39 2.984 5.588 -7.134 1.00 2.35 H new ATOM 0 HG22 THR A 39 2.168 6.197 -5.674 1.00 2.35 H new ATOM 0 HG23 THR A 39 1.386 6.360 -7.264 1.00 2.35 H new ATOM 615 N LYS A 40 0.364 9.019 -7.983 1.00 2.62 N ATOM 616 CA LYS A 40 -0.971 8.988 -8.543 1.00 2.62 C ATOM 617 C LYS A 40 -1.377 7.535 -8.785 1.00 2.24 C ATOM 618 O LYS A 40 -2.435 7.101 -8.343 1.00 2.26 O ATOM 619 CB LYS A 40 -0.975 9.821 -9.836 1.00 2.74 C ATOM 620 CG LYS A 40 -0.846 11.325 -9.531 1.00 3.62 C ATOM 621 CD LYS A 40 0.245 12.056 -10.332 1.00 3.41 C ATOM 622 CE LYS A 40 1.679 11.870 -9.792 1.00 3.84 C ATOM 623 NZ LYS A 40 2.489 10.910 -10.575 1.00 4.39 N ATOM 0 H LYS A 40 1.068 9.321 -8.657 1.00 2.62 H new ATOM 0 HA LYS A 40 -1.701 9.421 -7.859 1.00 2.62 H new ATOM 0 HB2 LYS A 40 -0.152 9.506 -10.477 1.00 2.74 H new ATOM 0 HB3 LYS A 40 -1.897 9.637 -10.387 1.00 2.74 H new ATOM 0 HG2 LYS A 40 -1.805 11.805 -9.729 1.00 3.62 H new ATOM 0 HG3 LYS A 40 -0.641 11.449 -8.468 1.00 3.62 H new ATOM 0 HD2 LYS A 40 0.213 11.708 -11.364 1.00 3.41 H new ATOM 0 HD3 LYS A 40 0.013 13.121 -10.347 1.00 3.41 H new ATOM 0 HE2 LYS A 40 2.183 12.836 -9.785 1.00 3.84 H new ATOM 0 HE3 LYS A 40 1.627 11.530 -8.758 1.00 3.84 H new ATOM 0 HZ1 LYS A 40 3.438 10.835 -10.157 1.00 4.39 H new ATOM 0 HZ2 LYS A 40 2.030 9.977 -10.562 1.00 4.39 H new ATOM 0 HZ3 LYS A 40 2.569 11.243 -11.557 1.00 4.39 H new ATOM 637 N ARG A 41 -0.541 6.795 -9.523 1.00 1.97 N ATOM 638 CA ARG A 41 -0.791 5.402 -9.854 1.00 1.59 C ATOM 639 C ARG A 41 0.560 4.681 -9.969 1.00 1.35 C ATOM 640 O ARG A 41 1.254 4.886 -10.963 1.00 1.57 O ATOM 641 CB ARG A 41 -1.626 5.328 -11.146 1.00 1.77 C ATOM 642 CG ARG A 41 -2.313 3.967 -11.337 1.00 1.56 C ATOM 643 CD ARG A 41 -1.515 2.937 -12.152 1.00 1.87 C ATOM 644 NE ARG A 41 -2.296 2.428 -13.293 1.00 2.49 N ATOM 645 CZ ARG A 41 -2.558 3.108 -14.422 1.00 2.60 C ATOM 646 NH1 ARG A 41 -2.005 4.310 -14.612 1.00 3.09 N ATOM 647 NH2 ARG A 41 -3.378 2.591 -15.345 1.00 3.26 N ATOM 0 H ARG A 41 0.332 7.156 -9.906 1.00 1.97 H new ATOM 0 HA ARG A 41 -1.369 4.902 -9.076 1.00 1.59 H new ATOM 0 HB2 ARG A 41 -2.383 6.112 -11.129 1.00 1.77 H new ATOM 0 HB3 ARG A 41 -0.981 5.527 -12.002 1.00 1.77 H new ATOM 0 HG2 ARG A 41 -2.524 3.544 -10.355 1.00 1.56 H new ATOM 0 HG3 ARG A 41 -3.273 4.129 -11.827 1.00 1.56 H new ATOM 0 HD2 ARG A 41 -0.594 3.393 -12.515 1.00 1.87 H new ATOM 0 HD3 ARG A 41 -1.227 2.106 -11.508 1.00 1.87 H new ATOM 0 HE ARG A 41 -2.669 1.481 -13.220 1.00 2.49 H new ATOM 0 HH11 ARG A 41 -1.388 4.706 -13.902 1.00 3.09 H new ATOM 0 HH12 ARG A 41 -2.200 4.832 -15.467 1.00 3.09 H new ATOM 0 HH21 ARG A 41 -3.806 1.678 -15.193 1.00 3.26 H new ATOM 0 HH22 ARG A 41 -3.575 3.110 -16.201 1.00 3.26 H new ATOM 661 N PRO A 42 0.966 3.884 -8.971 1.00 1.05 N ATOM 662 CA PRO A 42 2.157 3.057 -9.026 1.00 1.00 C ATOM 663 C PRO A 42 1.922 1.850 -9.927 1.00 0.88 C ATOM 664 O PRO A 42 0.858 1.679 -10.515 1.00 0.95 O ATOM 665 CB PRO A 42 2.413 2.594 -7.588 1.00 0.87 C ATOM 666 CG PRO A 42 1.032 2.623 -6.942 1.00 0.72 C ATOM 667 CD PRO A 42 0.222 3.628 -7.764 1.00 0.92 C ATOM 0 HA PRO A 42 3.006 3.608 -9.431 1.00 1.00 H new ATOM 0 HB2 PRO A 42 2.846 1.594 -7.561 1.00 0.87 H new ATOM 0 HB3 PRO A 42 3.109 3.256 -7.073 1.00 0.87 H new ATOM 0 HG2 PRO A 42 0.569 1.636 -6.960 1.00 0.72 H new ATOM 0 HG3 PRO A 42 1.093 2.928 -5.897 1.00 0.72 H new ATOM 0 HD2 PRO A 42 -0.765 3.229 -7.997 1.00 0.92 H new ATOM 0 HD3 PRO A 42 0.068 4.550 -7.203 1.00 0.92 H new ATOM 675 N ARG A 43 2.930 0.986 -9.988 1.00 0.87 N ATOM 676 CA ARG A 43 2.886 -0.256 -10.733 1.00 0.81 C ATOM 677 C ARG A 43 2.288 -1.380 -9.906 1.00 0.65 C ATOM 678 O ARG A 43 1.556 -2.197 -10.452 1.00 0.62 O ATOM 679 CB ARG A 43 4.306 -0.594 -11.200 1.00 1.07 C ATOM 680 CG ARG A 43 4.541 0.037 -12.577 1.00 2.61 C ATOM 681 CD ARG A 43 4.291 -1.019 -13.661 1.00 2.98 C ATOM 682 NE ARG A 43 5.448 -1.922 -13.784 1.00 3.23 N ATOM 683 CZ ARG A 43 6.580 -1.631 -14.448 1.00 4.01 C ATOM 684 NH1 ARG A 43 6.681 -0.472 -15.110 1.00 4.70 N ATOM 685 NH2 ARG A 43 7.607 -2.486 -14.439 1.00 4.80 N ATOM 0 H ARG A 43 3.817 1.138 -9.508 1.00 0.87 H new ATOM 0 HA ARG A 43 2.238 -0.137 -11.601 1.00 0.81 H new ATOM 0 HB2 ARG A 43 5.037 -0.219 -10.484 1.00 1.07 H new ATOM 0 HB3 ARG A 43 4.438 -1.675 -11.253 1.00 1.07 H new ATOM 0 HG2 ARG A 43 3.875 0.888 -12.720 1.00 2.61 H new ATOM 0 HG3 ARG A 43 5.561 0.415 -12.648 1.00 2.61 H new ATOM 0 HD2 ARG A 43 3.398 -1.595 -13.416 1.00 2.98 H new ATOM 0 HD3 ARG A 43 4.102 -0.529 -14.616 1.00 2.98 H new ATOM 0 HE ARG A 43 5.386 -2.835 -13.333 1.00 3.23 H new ATOM 0 HH11 ARG A 43 5.901 0.186 -15.109 1.00 4.70 H new ATOM 0 HH12 ARG A 43 7.538 -0.246 -15.615 1.00 4.70 H new ATOM 0 HH21 ARG A 43 7.534 -3.365 -13.926 1.00 4.80 H new ATOM 0 HH22 ARG A 43 8.463 -2.260 -14.945 1.00 4.80 H new ATOM 699 N PHE A 44 2.580 -1.412 -8.606 1.00 0.61 N ATOM 700 CA PHE A 44 2.114 -2.486 -7.741 1.00 0.46 C ATOM 701 C PHE A 44 0.835 -2.069 -7.014 1.00 0.39 C ATOM 702 O PHE A 44 0.504 -2.627 -5.970 1.00 0.33 O ATOM 703 CB PHE A 44 3.238 -2.903 -6.788 1.00 0.42 C ATOM 704 CG PHE A 44 3.775 -1.774 -5.940 1.00 0.39 C ATOM 705 CD1 PHE A 44 3.178 -1.498 -4.701 1.00 1.89 C ATOM 706 CD2 PHE A 44 4.837 -0.975 -6.401 1.00 1.78 C ATOM 707 CE1 PHE A 44 3.711 -0.508 -3.869 1.00 2.08 C ATOM 708 CE2 PHE A 44 5.299 0.094 -5.613 1.00 1.71 C ATOM 709 CZ PHE A 44 4.761 0.302 -4.333 1.00 0.81 C ATOM 0 H PHE A 44 3.139 -0.703 -8.131 1.00 0.61 H new ATOM 0 HA PHE A 44 1.856 -3.361 -8.338 1.00 0.46 H new ATOM 0 HB2 PHE A 44 2.871 -3.693 -6.133 1.00 0.42 H new ATOM 0 HB3 PHE A 44 4.056 -3.327 -7.371 1.00 0.42 H new ATOM 0 HD1 PHE A 44 2.305 -2.051 -4.389 1.00 1.89 H new ATOM 0 HD2 PHE A 44 5.296 -1.182 -7.357 1.00 1.78 H new ATOM 0 HE1 PHE A 44 3.317 -0.367 -2.873 1.00 2.08 H new ATOM 0 HE2 PHE A 44 6.066 0.754 -5.992 1.00 1.71 H new ATOM 0 HZ PHE A 44 5.155 1.086 -3.704 1.00 0.81 H new ATOM 719 N LEU A 45 0.103 -1.086 -7.553 1.00 0.51 N ATOM 720 CA LEU A 45 -1.167 -0.682 -6.965 1.00 0.59 C ATOM 721 C LEU A 45 -2.141 -1.861 -6.851 1.00 0.50 C ATOM 722 O LEU A 45 -2.680 -2.070 -5.766 1.00 0.47 O ATOM 723 CB LEU A 45 -1.797 0.508 -7.717 1.00 0.86 C ATOM 724 CG LEU A 45 -2.658 1.402 -6.801 1.00 1.12 C ATOM 725 CD1 LEU A 45 -1.883 2.184 -5.714 1.00 2.68 C ATOM 726 CD2 LEU A 45 -3.503 2.378 -7.637 1.00 1.59 C ATOM 0 H LEU A 45 0.370 -0.564 -8.387 1.00 0.51 H new ATOM 0 HA LEU A 45 -0.954 -0.341 -5.952 1.00 0.59 H new ATOM 0 HB2 LEU A 45 -1.006 1.109 -8.165 1.00 0.86 H new ATOM 0 HB3 LEU A 45 -2.413 0.132 -8.534 1.00 0.86 H new ATOM 0 HG LEU A 45 -3.294 0.703 -6.258 1.00 1.12 H new ATOM 0 HD11 LEU A 45 -2.582 2.780 -5.127 1.00 2.68 H new ATOM 0 HD12 LEU A 45 -1.366 1.482 -5.060 1.00 2.68 H new ATOM 0 HD13 LEU A 45 -1.155 2.842 -6.189 1.00 2.68 H new ATOM 0 HD21 LEU A 45 -4.103 3.000 -6.973 1.00 1.59 H new ATOM 0 HD22 LEU A 45 -2.845 3.012 -8.232 1.00 1.59 H new ATOM 0 HD23 LEU A 45 -4.160 1.815 -8.300 1.00 1.59 H new ATOM 738 N PRO A 46 -2.387 -2.639 -7.922 1.00 0.54 N ATOM 739 CA PRO A 46 -3.299 -3.761 -7.828 1.00 0.54 C ATOM 740 C PRO A 46 -2.755 -4.809 -6.855 1.00 0.46 C ATOM 741 O PRO A 46 -3.517 -5.381 -6.082 1.00 0.47 O ATOM 742 CB PRO A 46 -3.499 -4.297 -9.246 1.00 0.67 C ATOM 743 CG PRO A 46 -2.408 -3.654 -10.103 1.00 0.83 C ATOM 744 CD PRO A 46 -1.744 -2.590 -9.229 1.00 0.66 C ATOM 0 HA PRO A 46 -4.267 -3.465 -7.424 1.00 0.54 H new ATOM 0 HB2 PRO A 46 -3.420 -5.384 -9.266 1.00 0.67 H new ATOM 0 HB3 PRO A 46 -4.490 -4.043 -9.622 1.00 0.67 H new ATOM 0 HG2 PRO A 46 -1.681 -4.398 -10.429 1.00 0.83 H new ATOM 0 HG3 PRO A 46 -2.833 -3.208 -11.002 1.00 0.83 H new ATOM 0 HD2 PRO A 46 -0.675 -2.780 -9.138 1.00 0.66 H new ATOM 0 HD3 PRO A 46 -1.856 -1.602 -9.675 1.00 0.66 H new ATOM 752 N GLU A 47 -1.440 -5.035 -6.854 1.00 0.43 N ATOM 753 CA GLU A 47 -0.808 -6.027 -5.997 1.00 0.38 C ATOM 754 C GLU A 47 -1.031 -5.653 -4.532 1.00 0.32 C ATOM 755 O GLU A 47 -1.568 -6.448 -3.765 1.00 0.44 O ATOM 756 CB GLU A 47 0.685 -6.153 -6.337 1.00 0.38 C ATOM 757 CG GLU A 47 0.930 -6.868 -7.677 1.00 0.45 C ATOM 758 CD GLU A 47 0.139 -6.261 -8.823 1.00 2.07 C ATOM 759 OE1 GLU A 47 0.413 -5.078 -9.111 1.00 3.30 O ATOM 760 OE2 GLU A 47 -0.795 -6.931 -9.311 1.00 3.38 O ATOM 0 H GLU A 47 -0.785 -4.531 -7.452 1.00 0.43 H new ATOM 0 HA GLU A 47 -1.261 -7.004 -6.169 1.00 0.38 H new ATOM 0 HB2 GLU A 47 1.130 -5.159 -6.374 1.00 0.38 H new ATOM 0 HB3 GLU A 47 1.190 -6.699 -5.541 1.00 0.38 H new ATOM 0 HG2 GLU A 47 1.993 -6.829 -7.915 1.00 0.45 H new ATOM 0 HG3 GLU A 47 0.664 -7.920 -7.576 1.00 0.45 H new ATOM 767 N LEU A 48 -0.653 -4.430 -4.145 1.00 0.37 N ATOM 768 CA LEU A 48 -0.906 -3.926 -2.804 1.00 0.46 C ATOM 769 C LEU A 48 -2.400 -3.975 -2.509 1.00 0.48 C ATOM 770 O LEU A 48 -2.789 -4.405 -1.425 1.00 0.53 O ATOM 771 CB LEU A 48 -0.325 -2.511 -2.644 1.00 0.60 C ATOM 772 CG LEU A 48 -0.525 -1.916 -1.238 1.00 0.75 C ATOM 773 CD1 LEU A 48 0.493 -2.443 -0.220 1.00 1.71 C ATOM 774 CD2 LEU A 48 -0.393 -0.393 -1.256 1.00 1.36 C ATOM 0 H LEU A 48 -0.167 -3.771 -4.753 1.00 0.37 H new ATOM 0 HA LEU A 48 -0.404 -4.560 -2.073 1.00 0.46 H new ATOM 0 HB2 LEU A 48 0.741 -2.538 -2.869 1.00 0.60 H new ATOM 0 HB3 LEU A 48 -0.789 -1.852 -3.377 1.00 0.60 H new ATOM 0 HG LEU A 48 -1.529 -2.219 -0.941 1.00 0.75 H new ATOM 0 HD11 LEU A 48 0.303 -1.989 0.753 1.00 1.71 H new ATOM 0 HD12 LEU A 48 0.400 -3.526 -0.139 1.00 1.71 H new ATOM 0 HD13 LEU A 48 1.501 -2.189 -0.548 1.00 1.71 H new ATOM 0 HD21 LEU A 48 -0.539 -0.003 -0.249 1.00 1.36 H new ATOM 0 HD22 LEU A 48 0.600 -0.118 -1.611 1.00 1.36 H new ATOM 0 HD23 LEU A 48 -1.146 0.030 -1.922 1.00 1.36 H new ATOM 786 N ALA A 49 -3.241 -3.549 -3.455 1.00 0.50 N ATOM 787 CA ALA A 49 -4.674 -3.546 -3.240 1.00 0.56 C ATOM 788 C ALA A 49 -5.185 -4.935 -2.875 1.00 0.55 C ATOM 789 O ALA A 49 -5.843 -5.091 -1.851 1.00 0.60 O ATOM 790 CB ALA A 49 -5.439 -3.005 -4.452 1.00 0.58 C ATOM 0 H ALA A 49 -2.948 -3.205 -4.369 1.00 0.50 H new ATOM 0 HA ALA A 49 -4.859 -2.875 -2.401 1.00 0.56 H new ATOM 0 HB1 ALA A 49 -6.509 -3.022 -4.244 1.00 0.58 H new ATOM 0 HB2 ALA A 49 -5.125 -1.981 -4.653 1.00 0.58 H new ATOM 0 HB3 ALA A 49 -5.229 -3.627 -5.322 1.00 0.58 H new ATOM 796 N SER A 50 -4.880 -5.938 -3.696 1.00 0.55 N ATOM 797 CA SER A 50 -5.312 -7.307 -3.459 1.00 0.65 C ATOM 798 C SER A 50 -4.678 -7.850 -2.174 1.00 0.70 C ATOM 799 O SER A 50 -5.352 -8.492 -1.372 1.00 0.82 O ATOM 800 CB SER A 50 -5.005 -8.191 -4.681 1.00 0.78 C ATOM 801 OG SER A 50 -6.214 -8.673 -5.240 1.00 2.24 O ATOM 0 H SER A 50 -4.326 -5.821 -4.544 1.00 0.55 H new ATOM 0 HA SER A 50 -6.393 -7.321 -3.319 1.00 0.65 H new ATOM 0 HB2 SER A 50 -4.452 -7.619 -5.426 1.00 0.78 H new ATOM 0 HB3 SER A 50 -4.371 -9.027 -4.386 1.00 0.78 H new ATOM 0 HG SER A 50 -6.014 -9.234 -6.018 1.00 2.24 H new ATOM 807 N ALA A 51 -3.385 -7.586 -1.965 1.00 0.68 N ATOM 808 CA ALA A 51 -2.643 -8.067 -0.808 1.00 0.84 C ATOM 809 C ALA A 51 -3.248 -7.550 0.500 1.00 0.85 C ATOM 810 O ALA A 51 -3.459 -8.315 1.438 1.00 1.04 O ATOM 811 CB ALA A 51 -1.181 -7.641 -0.930 1.00 0.94 C ATOM 0 H ALA A 51 -2.822 -7.025 -2.605 1.00 0.68 H new ATOM 0 HA ALA A 51 -2.703 -9.155 -0.785 1.00 0.84 H new ATOM 0 HB1 ALA A 51 -0.624 -8.000 -0.065 1.00 0.94 H new ATOM 0 HB2 ALA A 51 -0.753 -8.065 -1.838 1.00 0.94 H new ATOM 0 HB3 ALA A 51 -1.121 -6.554 -0.974 1.00 0.94 H new ATOM 817 N LEU A 52 -3.508 -6.242 0.566 1.00 0.76 N ATOM 818 CA LEU A 52 -4.163 -5.610 1.701 1.00 0.82 C ATOM 819 C LEU A 52 -5.659 -5.930 1.722 1.00 0.75 C ATOM 820 O LEU A 52 -6.278 -5.892 2.783 1.00 0.83 O ATOM 821 CB LEU A 52 -3.972 -4.086 1.640 1.00 0.90 C ATOM 822 CG LEU A 52 -2.620 -3.586 2.175 1.00 1.27 C ATOM 823 CD1 LEU A 52 -2.525 -2.063 1.963 1.00 2.04 C ATOM 824 CD2 LEU A 52 -2.465 -3.954 3.659 1.00 1.58 C ATOM 0 H LEU A 52 -3.265 -5.589 -0.179 1.00 0.76 H new ATOM 0 HA LEU A 52 -3.708 -6.002 2.610 1.00 0.82 H new ATOM 0 HB2 LEU A 52 -4.080 -3.761 0.605 1.00 0.90 H new ATOM 0 HB3 LEU A 52 -4.771 -3.610 2.209 1.00 0.90 H new ATOM 0 HG LEU A 52 -1.807 -4.067 1.631 1.00 1.27 H new ATOM 0 HD11 LEU A 52 -1.568 -1.702 2.340 1.00 2.04 H new ATOM 0 HD12 LEU A 52 -2.604 -1.838 0.899 1.00 2.04 H new ATOM 0 HD13 LEU A 52 -3.336 -1.570 2.499 1.00 2.04 H new ATOM 0 HD21 LEU A 52 -1.503 -3.594 4.025 1.00 1.58 H new ATOM 0 HD22 LEU A 52 -3.268 -3.493 4.234 1.00 1.58 H new ATOM 0 HD23 LEU A 52 -2.514 -5.037 3.772 1.00 1.58 H new ATOM 836 N GLY A 53 -6.279 -6.141 0.563 1.00 0.65 N ATOM 837 CA GLY A 53 -7.714 -6.316 0.417 1.00 0.63 C ATOM 838 C GLY A 53 -8.428 -4.964 0.438 1.00 0.65 C ATOM 839 O GLY A 53 -9.267 -4.719 1.306 1.00 0.87 O ATOM 0 H GLY A 53 -5.778 -6.196 -0.324 1.00 0.65 H new ATOM 0 HA2 GLY A 53 -7.929 -6.832 -0.519 1.00 0.63 H new ATOM 0 HA3 GLY A 53 -8.092 -6.945 1.222 1.00 0.63 H new ATOM 843 N VAL A 54 -8.066 -4.059 -0.471 1.00 0.54 N ATOM 844 CA VAL A 54 -8.805 -2.827 -0.749 1.00 0.54 C ATOM 845 C VAL A 54 -9.118 -2.803 -2.243 1.00 0.41 C ATOM 846 O VAL A 54 -8.640 -3.659 -2.985 1.00 0.45 O ATOM 847 CB VAL A 54 -8.011 -1.576 -0.328 1.00 0.67 C ATOM 848 CG1 VAL A 54 -7.601 -1.651 1.139 1.00 1.27 C ATOM 849 CG2 VAL A 54 -6.776 -1.359 -1.208 1.00 0.82 C ATOM 0 H VAL A 54 -7.232 -4.164 -1.048 1.00 0.54 H new ATOM 0 HA VAL A 54 -9.726 -2.811 -0.167 1.00 0.54 H new ATOM 0 HB VAL A 54 -8.675 -0.722 -0.463 1.00 0.67 H new ATOM 0 HG11 VAL A 54 -7.042 -0.754 1.407 1.00 1.27 H new ATOM 0 HG12 VAL A 54 -8.492 -1.723 1.763 1.00 1.27 H new ATOM 0 HG13 VAL A 54 -6.975 -2.529 1.297 1.00 1.27 H new ATOM 0 HG21 VAL A 54 -6.245 -0.466 -0.877 1.00 0.82 H new ATOM 0 HG22 VAL A 54 -6.117 -2.223 -1.129 1.00 0.82 H new ATOM 0 HG23 VAL A 54 -7.086 -1.233 -2.245 1.00 0.82 H new ATOM 859 N SER A 55 -9.885 -1.811 -2.688 1.00 0.48 N ATOM 860 CA SER A 55 -10.224 -1.651 -4.083 1.00 0.58 C ATOM 861 C SER A 55 -9.252 -0.673 -4.756 1.00 0.52 C ATOM 862 O SER A 55 -8.750 0.268 -4.135 1.00 0.43 O ATOM 863 CB SER A 55 -11.676 -1.189 -4.128 1.00 0.79 C ATOM 864 OG SER A 55 -11.824 -0.028 -3.337 1.00 0.77 O ATOM 0 H SER A 55 -10.287 -1.096 -2.081 1.00 0.48 H new ATOM 0 HA SER A 55 -10.129 -2.582 -4.641 1.00 0.58 H new ATOM 0 HB2 SER A 55 -11.971 -0.982 -5.157 1.00 0.79 H new ATOM 0 HB3 SER A 55 -12.332 -1.978 -3.761 1.00 0.79 H new ATOM 0 HG SER A 55 -12.074 0.728 -3.909 1.00 0.77 H new ATOM 870 N VAL A 56 -8.960 -0.905 -6.037 1.00 0.65 N ATOM 871 CA VAL A 56 -8.035 -0.071 -6.795 1.00 0.68 C ATOM 872 C VAL A 56 -8.567 1.360 -6.871 1.00 0.67 C ATOM 873 O VAL A 56 -7.815 2.301 -6.633 1.00 0.68 O ATOM 874 CB VAL A 56 -7.790 -0.686 -8.180 1.00 0.78 C ATOM 875 CG1 VAL A 56 -7.041 0.295 -9.089 1.00 0.79 C ATOM 876 CG2 VAL A 56 -6.968 -1.978 -8.055 1.00 0.88 C ATOM 0 H VAL A 56 -9.359 -1.675 -6.574 1.00 0.65 H new ATOM 0 HA VAL A 56 -7.071 -0.028 -6.289 1.00 0.68 H new ATOM 0 HB VAL A 56 -8.762 -0.911 -8.619 1.00 0.78 H new ATOM 0 HG11 VAL A 56 -6.879 -0.164 -10.064 1.00 0.79 H new ATOM 0 HG12 VAL A 56 -7.631 1.203 -9.209 1.00 0.79 H new ATOM 0 HG13 VAL A 56 -6.079 0.544 -8.641 1.00 0.79 H new ATOM 0 HG21 VAL A 56 -6.803 -2.402 -9.046 1.00 0.88 H new ATOM 0 HG22 VAL A 56 -6.007 -1.755 -7.591 1.00 0.88 H new ATOM 0 HG23 VAL A 56 -7.510 -2.696 -7.439 1.00 0.88 H new ATOM 886 N ASP A 57 -9.854 1.533 -7.171 1.00 0.71 N ATOM 887 CA ASP A 57 -10.542 2.817 -7.091 1.00 0.72 C ATOM 888 C ASP A 57 -10.219 3.558 -5.799 1.00 0.60 C ATOM 889 O ASP A 57 -9.982 4.763 -5.845 1.00 0.69 O ATOM 890 CB ASP A 57 -12.056 2.619 -7.207 1.00 0.81 C ATOM 891 CG ASP A 57 -12.493 1.398 -6.432 1.00 1.90 C ATOM 892 OD1 ASP A 57 -12.296 0.299 -6.997 1.00 2.75 O ATOM 893 OD2 ASP A 57 -12.843 1.574 -5.246 1.00 3.11 O ATOM 0 H ASP A 57 -10.456 0.771 -7.482 1.00 0.71 H new ATOM 0 HA ASP A 57 -10.188 3.425 -7.924 1.00 0.72 H new ATOM 0 HB2 ASP A 57 -12.574 3.501 -6.829 1.00 0.81 H new ATOM 0 HB3 ASP A 57 -12.335 2.510 -8.255 1.00 0.81 H new ATOM 898 N TRP A 58 -10.181 2.868 -4.659 1.00 0.47 N ATOM 899 CA TRP A 58 -9.789 3.505 -3.412 1.00 0.42 C ATOM 900 C TRP A 58 -8.297 3.804 -3.447 1.00 0.53 C ATOM 901 O TRP A 58 -7.887 4.918 -3.154 1.00 0.77 O ATOM 902 CB TRP A 58 -10.157 2.666 -2.191 1.00 0.46 C ATOM 903 CG TRP A 58 -9.725 3.268 -0.890 1.00 0.65 C ATOM 904 CD1 TRP A 58 -10.357 4.260 -0.226 1.00 0.91 C ATOM 905 CD2 TRP A 58 -8.529 2.974 -0.114 1.00 0.75 C ATOM 906 NE1 TRP A 58 -9.676 4.554 0.937 1.00 1.11 N ATOM 907 CE2 TRP A 58 -8.547 3.766 1.072 1.00 1.05 C ATOM 908 CE3 TRP A 58 -7.406 2.148 -0.323 1.00 0.74 C ATOM 909 CZ2 TRP A 58 -7.535 3.676 2.041 1.00 1.27 C ATOM 910 CZ3 TRP A 58 -6.373 2.076 0.624 1.00 0.99 C ATOM 911 CH2 TRP A 58 -6.477 2.779 1.831 1.00 1.21 C ATOM 0 H TRP A 58 -10.415 1.879 -4.578 1.00 0.47 H new ATOM 0 HA TRP A 58 -10.343 4.439 -3.317 1.00 0.42 H new ATOM 0 HB2 TRP A 58 -11.237 2.522 -2.173 1.00 0.46 H new ATOM 0 HB3 TRP A 58 -9.706 1.679 -2.291 1.00 0.46 H new ATOM 0 HD1 TRP A 58 -11.261 4.750 -0.556 1.00 0.91 H new ATOM 0 HE1 TRP A 58 -9.968 5.262 1.611 1.00 1.11 H new ATOM 0 HE3 TRP A 58 -7.340 1.561 -1.227 1.00 0.74 H new ATOM 0 HZ2 TRP A 58 -7.570 4.286 2.932 1.00 1.27 H new ATOM 0 HZ3 TRP A 58 -5.497 1.478 0.422 1.00 0.99 H new ATOM 0 HH2 TRP A 58 -5.738 2.630 2.605 1.00 1.21 H new ATOM 922 N LEU A 59 -7.453 2.846 -3.814 1.00 0.49 N ATOM 923 CA LEU A 59 -6.035 3.147 -3.922 1.00 0.65 C ATOM 924 C LEU A 59 -5.728 4.317 -4.884 1.00 0.90 C ATOM 925 O LEU A 59 -4.716 4.986 -4.683 1.00 1.16 O ATOM 926 CB LEU A 59 -5.235 1.881 -4.237 1.00 0.60 C ATOM 927 CG LEU A 59 -4.459 1.302 -3.035 1.00 0.62 C ATOM 928 CD1 LEU A 59 -3.550 0.155 -3.493 1.00 0.72 C ATOM 929 CD2 LEU A 59 -3.611 2.311 -2.240 1.00 0.91 C ATOM 0 H LEU A 59 -7.716 1.885 -4.035 1.00 0.49 H new ATOM 0 HA LEU A 59 -5.706 3.506 -2.947 1.00 0.65 H new ATOM 0 HB2 LEU A 59 -5.917 1.119 -4.615 1.00 0.60 H new ATOM 0 HB3 LEU A 59 -4.529 2.102 -5.038 1.00 0.60 H new ATOM 0 HG LEU A 59 -5.237 0.959 -2.354 1.00 0.62 H new ATOM 0 HD11 LEU A 59 -3.008 -0.245 -2.636 1.00 0.72 H new ATOM 0 HD12 LEU A 59 -4.156 -0.634 -3.939 1.00 0.72 H new ATOM 0 HD13 LEU A 59 -2.839 0.527 -4.230 1.00 0.72 H new ATOM 0 HD21 LEU A 59 -3.110 1.798 -1.419 1.00 0.91 H new ATOM 0 HD22 LEU A 59 -2.866 2.758 -2.898 1.00 0.91 H new ATOM 0 HD23 LEU A 59 -4.256 3.092 -1.839 1.00 0.91 H new ATOM 941 N LEU A 60 -6.590 4.614 -5.867 1.00 0.88 N ATOM 942 CA LEU A 60 -6.508 5.788 -6.748 1.00 1.08 C ATOM 943 C LEU A 60 -7.090 7.046 -6.074 1.00 1.15 C ATOM 944 O LEU A 60 -6.385 8.046 -5.927 1.00 1.36 O ATOM 945 CB LEU A 60 -7.214 5.497 -8.082 1.00 1.14 C ATOM 946 CG LEU A 60 -6.560 4.370 -8.901 1.00 1.41 C ATOM 947 CD1 LEU A 60 -7.482 3.974 -10.059 1.00 2.27 C ATOM 948 CD2 LEU A 60 -5.200 4.776 -9.476 1.00 1.71 C ATOM 0 H LEU A 60 -7.393 4.021 -6.078 1.00 0.88 H new ATOM 0 HA LEU A 60 -5.456 5.990 -6.947 1.00 1.08 H new ATOM 0 HB2 LEU A 60 -8.252 5.232 -7.882 1.00 1.14 H new ATOM 0 HB3 LEU A 60 -7.227 6.408 -8.681 1.00 1.14 H new ATOM 0 HG LEU A 60 -6.403 3.532 -8.222 1.00 1.41 H new ATOM 0 HD11 LEU A 60 -7.017 3.176 -10.638 1.00 2.27 H new ATOM 0 HD12 LEU A 60 -8.436 3.626 -9.662 1.00 2.27 H new ATOM 0 HD13 LEU A 60 -7.650 4.838 -10.702 1.00 2.27 H new ATOM 0 HD21 LEU A 60 -4.783 3.945 -10.045 1.00 1.71 H new ATOM 0 HD22 LEU A 60 -5.325 5.638 -10.132 1.00 1.71 H new ATOM 0 HD23 LEU A 60 -4.523 5.035 -8.662 1.00 1.71 H new ATOM 960 N ASN A 61 -8.298 6.946 -5.508 1.00 0.94 N ATOM 961 CA ASN A 61 -8.943 8.011 -4.733 1.00 0.96 C ATOM 962 C ASN A 61 -8.400 8.091 -3.304 1.00 1.10 C ATOM 963 O ASN A 61 -7.576 8.964 -3.031 1.00 2.07 O ATOM 964 CB ASN A 61 -10.469 7.869 -4.732 1.00 1.66 C ATOM 965 CG ASN A 61 -11.053 8.122 -6.116 1.00 1.78 C ATOM 966 OD1 ASN A 61 -11.394 9.250 -6.454 1.00 2.46 O ATOM 967 ND2 ASN A 61 -11.169 7.080 -6.931 1.00 1.73 N ATOM 0 H ASN A 61 -8.867 6.102 -5.578 1.00 0.94 H new ATOM 0 HA ASN A 61 -8.697 8.949 -5.230 1.00 0.96 H new ATOM 0 HB2 ASN A 61 -10.742 6.868 -4.398 1.00 1.66 H new ATOM 0 HB3 ASN A 61 -10.901 8.572 -4.019 1.00 1.66 H new ATOM 0 HD21 ASN A 61 -11.551 7.206 -7.868 1.00 1.73 H new ATOM 0 HD22 ASN A 61 -10.876 6.154 -6.620 1.00 1.73 H new ATOM 974 N GLY A 62 -8.785 7.203 -2.396 1.00 0.93 N ATOM 975 CA GLY A 62 -8.174 7.136 -1.081 1.00 1.91 C ATOM 976 C GLY A 62 -8.997 7.937 -0.097 1.00 1.84 C ATOM 977 O GLY A 62 -8.513 8.882 0.521 1.00 2.89 O ATOM 0 H GLY A 62 -9.523 6.516 -2.551 1.00 0.93 H new ATOM 0 HA2 GLY A 62 -8.105 6.099 -0.753 1.00 1.91 H new ATOM 0 HA3 GLY A 62 -7.157 7.525 -1.121 1.00 1.91 H new