USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 473 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 34 SER OG : rot 49:sc= -0.451 USER MOD Set 1.2: A 41 GLN : amide:sc= 0.639 K(o=0.19,f=-4!) USER MOD Set 2.1: A 29 ASN : amide:sc= -0.279 X(o=-0.4,f=-0.26) USER MOD Set 2.2: A 33 GLN : amide:sc= -0.116 X(o=-0.4,f=-0.16) USER MOD Single : A 0 SER OG : rot 180:sc= 0 USER MOD Single : A 1 THR OG1 : rot 150:sc= -0.239 USER MOD Single : A 4 ASN : amide:sc= -0.0204 K(o=-0.02,f=-2.7!) USER MOD Single : A 5 LYS NZ :NH3+ -141:sc= -0.0939 (180deg=-0.459) USER MOD Single : A 7 ASN : amide:sc= -0.129 X(o=-0.13,f=-0.2) USER MOD Single : A 8 LYS NZ :NH3+ -156:sc= -0.0532 (180deg=-0.305) USER MOD Single : A -1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -10.9! C(o=-11!,f=-17!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.173 X(o=-0.17,f=-0.22) USER MOD Single : A 19 HIS : no HD1:sc= -0.483 K(o=-0.48,f=-1.5) USER MOD Single : A 22 ASN : amide:sc= -3.88! C(o=-3.9!,f=-7.2!) USER MOD Single : A 24 ASN : amide:sc= -1.05 K(o=-1,f=-2.3!) USER MOD Single : A 27 GLN : amide:sc= -0.305 X(o=-0.3,f=-0.3) USER MOD Single : A 36 LYS NZ :NH3+ -142:sc= -0.113 (180deg=-0.598) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -0.523 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 176:sc= 0.597 (180deg=0.586) USER MOD Single : A 51 LYS NZ :NH3+ -149:sc= -0.354 (180deg=-2.91!) USER MOD Single : A 53 ASN : amide:sc= -0.0209 K(o=-0.021,f=0.9) USER MOD Single : A 56 GLN : amide:sc= -2.05 K(o=-2,f=-11!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 84.903 -10.198 -11.992 1.00 0.00 N ATOM 2 CA GLY A -1 85.063 -9.584 -10.645 1.00 0.00 C ATOM 3 C GLY A -1 86.333 -8.765 -10.525 1.00 0.00 C ATOM 4 O GLY A -1 86.313 -7.655 -9.992 1.00 0.00 O ATOM 0 H1 GLY A -1 84.020 -10.747 -12.021 1.00 0.00 H new ATOM 0 H2 GLY A -1 84.869 -9.449 -12.713 1.00 0.00 H new ATOM 0 H3 GLY A -1 85.708 -10.828 -12.184 1.00 0.00 H new ATOM 0 HA2 GLY A -1 84.203 -8.947 -10.435 1.00 0.00 H new ATOM 0 HA3 GLY A -1 85.069 -10.370 -9.890 1.00 0.00 H new ATOM 10 N SER A 0 87.440 -9.311 -11.019 1.00 0.00 N ATOM 11 CA SER A 0 88.724 -8.619 -10.961 1.00 0.00 C ATOM 12 C SER A 0 89.102 -8.295 -9.519 1.00 0.00 C ATOM 13 O SER A 0 88.262 -8.349 -8.620 1.00 0.00 O ATOM 14 CB SER A 0 88.670 -7.334 -11.787 1.00 0.00 C ATOM 15 OG SER A 0 89.885 -7.125 -12.488 1.00 0.00 O ATOM 0 H SER A 0 87.474 -10.229 -11.463 1.00 0.00 H new ATOM 0 HA SER A 0 89.485 -9.279 -11.377 1.00 0.00 H new ATOM 0 HB2 SER A 0 87.843 -7.388 -12.495 1.00 0.00 H new ATOM 0 HB3 SER A 0 88.474 -6.485 -11.132 1.00 0.00 H new ATOM 0 HG SER A 0 89.824 -6.298 -13.010 1.00 0.00 H new ATOM 21 N THR A 1 90.370 -7.959 -9.301 1.00 0.00 N ATOM 22 CA THR A 1 90.851 -7.630 -7.962 1.00 0.00 C ATOM 23 C THR A 1 90.095 -6.434 -7.385 1.00 0.00 C ATOM 24 O THR A 1 89.372 -6.583 -6.406 1.00 0.00 O ATOM 25 CB THR A 1 92.362 -7.355 -7.974 1.00 0.00 C ATOM 26 OG1 THR A 1 92.742 -6.589 -6.845 1.00 0.00 O ATOM 27 CG2 THR A 1 92.847 -6.622 -9.207 1.00 0.00 C ATOM 0 H THR A 1 91.081 -7.907 -10.031 1.00 0.00 H new ATOM 0 HA THR A 1 90.664 -8.492 -7.322 1.00 0.00 H new ATOM 0 HB THR A 1 92.823 -8.342 -7.963 1.00 0.00 H new ATOM 0 HG1 THR A 1 93.662 -6.813 -6.593 1.00 0.00 H new ATOM 0 HG21 THR A 1 93.924 -6.467 -9.138 1.00 0.00 H new ATOM 0 HG22 THR A 1 92.622 -7.214 -10.094 1.00 0.00 H new ATOM 0 HG23 THR A 1 92.345 -5.657 -9.278 1.00 0.00 H new ATOM 35 N ALA A 2 90.295 -5.254 -7.991 1.00 0.00 N ATOM 36 CA ALA A 2 89.667 -3.984 -7.569 1.00 0.00 C ATOM 37 C ALA A 2 88.426 -4.150 -6.680 1.00 0.00 C ATOM 38 O ALA A 2 88.212 -5.196 -6.084 1.00 0.00 O ATOM 39 CB ALA A 2 89.325 -3.157 -8.800 1.00 0.00 C ATOM 0 H ALA A 2 90.906 -5.149 -8.801 1.00 0.00 H new ATOM 0 HA ALA A 2 90.401 -3.472 -6.947 1.00 0.00 H new ATOM 0 HB1 ALA A 2 88.862 -2.220 -8.492 1.00 0.00 H new ATOM 0 HB2 ALA A 2 90.236 -2.945 -9.360 1.00 0.00 H new ATOM 0 HB3 ALA A 2 88.632 -3.714 -9.431 1.00 0.00 H new ATOM 45 N ASP A 3 87.608 -3.094 -6.605 1.00 0.00 N ATOM 46 CA ASP A 3 86.383 -3.101 -5.797 1.00 0.00 C ATOM 47 C ASP A 3 86.591 -3.799 -4.451 1.00 0.00 C ATOM 48 O ASP A 3 86.619 -3.156 -3.401 1.00 0.00 O ATOM 49 CB ASP A 3 85.246 -3.777 -6.566 1.00 0.00 C ATOM 50 CG ASP A 3 83.967 -2.964 -6.534 1.00 0.00 C ATOM 51 OD1 ASP A 3 84.019 -1.761 -6.866 1.00 0.00 O ATOM 52 OD2 ASP A 3 82.912 -3.531 -6.176 1.00 0.00 O ATOM 0 H ASP A 3 87.774 -2.217 -7.098 1.00 0.00 H new ATOM 0 HA ASP A 3 86.119 -2.063 -5.595 1.00 0.00 H new ATOM 0 HB2 ASP A 3 85.551 -3.930 -7.601 1.00 0.00 H new ATOM 0 HB3 ASP A 3 85.058 -4.763 -6.140 1.00 0.00 H new ATOM 57 N ASN A 4 86.746 -5.118 -4.501 1.00 0.00 N ATOM 58 CA ASN A 4 86.964 -5.924 -3.303 1.00 0.00 C ATOM 59 C ASN A 4 85.985 -5.532 -2.185 1.00 0.00 C ATOM 60 O ASN A 4 84.778 -5.459 -2.416 1.00 0.00 O ATOM 61 CB ASN A 4 88.423 -5.786 -2.850 1.00 0.00 C ATOM 62 CG ASN A 4 88.884 -6.958 -2.004 1.00 0.00 C ATOM 63 OD1 ASN A 4 88.906 -6.880 -0.775 1.00 0.00 O ATOM 64 ND2 ASN A 4 89.257 -8.051 -2.659 1.00 0.00 N ATOM 0 H ASN A 4 86.724 -5.657 -5.367 1.00 0.00 H new ATOM 0 HA ASN A 4 86.772 -6.971 -3.539 1.00 0.00 H new ATOM 0 HB2 ASN A 4 89.065 -5.700 -3.727 1.00 0.00 H new ATOM 0 HB3 ASN A 4 88.537 -4.864 -2.280 1.00 0.00 H new ATOM 0 HD21 ASN A 4 89.578 -8.870 -2.143 1.00 0.00 H new ATOM 0 HD22 ASN A 4 89.223 -8.071 -3.678 1.00 0.00 H new ATOM 71 N LYS A 5 86.498 -5.279 -0.981 1.00 0.00 N ATOM 72 CA LYS A 5 85.653 -4.899 0.143 1.00 0.00 C ATOM 73 C LYS A 5 86.254 -3.710 0.882 1.00 0.00 C ATOM 74 O LYS A 5 86.086 -3.568 2.093 1.00 0.00 O ATOM 75 CB LYS A 5 85.484 -6.080 1.100 1.00 0.00 C ATOM 76 CG LYS A 5 84.334 -7.001 0.730 1.00 0.00 C ATOM 77 CD LYS A 5 83.001 -6.436 1.191 1.00 0.00 C ATOM 78 CE LYS A 5 81.841 -7.316 0.754 1.00 0.00 C ATOM 79 NZ LYS A 5 81.840 -7.550 -0.717 1.00 0.00 N ATOM 0 H LYS A 5 87.493 -5.331 -0.763 1.00 0.00 H new ATOM 0 HA LYS A 5 84.674 -4.613 -0.241 1.00 0.00 H new ATOM 0 HB2 LYS A 5 86.409 -6.657 1.120 1.00 0.00 H new ATOM 0 HB3 LYS A 5 85.324 -5.700 2.109 1.00 0.00 H new ATOM 0 HG2 LYS A 5 84.315 -7.146 -0.350 1.00 0.00 H new ATOM 0 HG3 LYS A 5 84.491 -7.981 1.181 1.00 0.00 H new ATOM 0 HD2 LYS A 5 83.000 -6.344 2.277 1.00 0.00 H new ATOM 0 HD3 LYS A 5 82.870 -5.433 0.786 1.00 0.00 H new ATOM 0 HE2 LYS A 5 81.897 -8.273 1.273 1.00 0.00 H new ATOM 0 HE3 LYS A 5 80.901 -6.848 1.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 80.862 -7.530 -1.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 82.394 -6.806 -1.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 82.263 -8.478 -0.921 1.00 0.00 H new ATOM 93 N PHE A 6 86.961 -2.861 0.144 1.00 0.00 N ATOM 94 CA PHE A 6 87.594 -1.689 0.722 1.00 0.00 C ATOM 95 C PHE A 6 86.584 -0.578 0.984 1.00 0.00 C ATOM 96 O PHE A 6 86.526 0.406 0.247 1.00 0.00 O ATOM 97 CB PHE A 6 88.704 -1.174 -0.198 1.00 0.00 C ATOM 98 CG PHE A 6 89.977 -1.965 -0.096 1.00 0.00 C ATOM 99 CD1 PHE A 6 89.985 -3.328 -0.340 1.00 0.00 C ATOM 100 CD2 PHE A 6 91.163 -1.343 0.255 1.00 0.00 C ATOM 101 CE1 PHE A 6 91.156 -4.057 -0.238 1.00 0.00 C ATOM 102 CE2 PHE A 6 92.335 -2.065 0.361 1.00 0.00 C ATOM 103 CZ PHE A 6 92.333 -3.424 0.114 1.00 0.00 C ATOM 0 H PHE A 6 87.108 -2.967 -0.860 1.00 0.00 H new ATOM 0 HA PHE A 6 88.026 -1.987 1.677 1.00 0.00 H new ATOM 0 HB2 PHE A 6 88.352 -1.198 -1.229 1.00 0.00 H new ATOM 0 HB3 PHE A 6 88.912 -0.132 0.044 1.00 0.00 H new ATOM 0 HD1 PHE A 6 89.067 -3.827 -0.613 1.00 0.00 H new ATOM 0 HD2 PHE A 6 91.171 -0.280 0.448 1.00 0.00 H new ATOM 0 HE1 PHE A 6 91.151 -5.119 -0.433 1.00 0.00 H new ATOM 0 HE2 PHE A 6 93.253 -1.567 0.637 1.00 0.00 H new ATOM 0 HZ PHE A 6 93.249 -3.990 0.196 1.00 0.00 H new ATOM 113 N ASN A 7 85.785 -0.744 2.031 1.00 0.00 N ATOM 114 CA ASN A 7 84.775 0.245 2.387 1.00 0.00 C ATOM 115 C ASN A 7 85.405 1.604 2.669 1.00 0.00 C ATOM 116 O ASN A 7 86.441 1.952 2.105 1.00 0.00 O ATOM 117 CB ASN A 7 83.984 -0.222 3.607 1.00 0.00 C ATOM 118 CG ASN A 7 82.495 0.021 3.459 1.00 0.00 C ATOM 119 OD1 ASN A 7 81.895 0.759 4.240 1.00 0.00 O ATOM 120 ND2 ASN A 7 81.890 -0.600 2.453 1.00 0.00 N ATOM 0 H ASN A 7 85.817 -1.555 2.649 1.00 0.00 H new ATOM 0 HA ASN A 7 84.100 0.351 1.538 1.00 0.00 H new ATOM 0 HB2 ASN A 7 84.162 -1.286 3.766 1.00 0.00 H new ATOM 0 HB3 ASN A 7 84.348 0.298 4.493 1.00 0.00 H new ATOM 0 HD21 ASN A 7 80.889 -0.474 2.304 1.00 0.00 H new ATOM 0 HD22 ASN A 7 82.426 -1.203 1.829 1.00 0.00 H new ATOM 127 N LYS A 8 84.758 2.377 3.534 1.00 0.00 N ATOM 128 CA LYS A 8 85.235 3.700 3.875 1.00 0.00 C ATOM 129 C LYS A 8 86.666 3.681 4.412 1.00 0.00 C ATOM 130 O LYS A 8 87.540 4.380 3.899 1.00 0.00 O ATOM 131 CB LYS A 8 84.310 4.352 4.903 1.00 0.00 C ATOM 132 CG LYS A 8 82.857 4.427 4.463 1.00 0.00 C ATOM 133 CD LYS A 8 81.930 4.660 5.647 1.00 0.00 C ATOM 134 CE LYS A 8 80.892 5.727 5.341 1.00 0.00 C ATOM 135 NZ LYS A 8 81.513 7.066 5.150 1.00 0.00 N ATOM 0 H LYS A 8 83.899 2.103 4.010 1.00 0.00 H new ATOM 0 HA LYS A 8 85.233 4.284 2.955 1.00 0.00 H new ATOM 0 HB2 LYS A 8 84.368 3.792 5.837 1.00 0.00 H new ATOM 0 HB3 LYS A 8 84.669 5.360 5.113 1.00 0.00 H new ATOM 0 HG2 LYS A 8 82.735 5.233 3.740 1.00 0.00 H new ATOM 0 HG3 LYS A 8 82.580 3.501 3.958 1.00 0.00 H new ATOM 0 HD2 LYS A 8 81.429 3.728 5.907 1.00 0.00 H new ATOM 0 HD3 LYS A 8 82.516 4.960 6.516 1.00 0.00 H new ATOM 0 HE2 LYS A 8 80.341 5.451 4.442 1.00 0.00 H new ATOM 0 HE3 LYS A 8 80.169 5.775 6.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 80.810 7.806 5.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 82.318 7.171 5.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 81.846 7.158 4.169 1.00 0.00 H new ATOM 149 N GLU A 9 86.892 2.904 5.464 1.00 0.00 N ATOM 150 CA GLU A 9 88.208 2.826 6.090 1.00 0.00 C ATOM 151 C GLU A 9 89.274 2.278 5.142 1.00 0.00 C ATOM 152 O GLU A 9 90.346 2.865 5.002 1.00 0.00 O ATOM 153 CB GLU A 9 88.139 1.951 7.345 1.00 0.00 C ATOM 154 CG GLU A 9 88.033 2.744 8.637 1.00 0.00 C ATOM 155 CD GLU A 9 89.386 3.176 9.168 1.00 0.00 C ATOM 156 OE1 GLU A 9 90.249 2.299 9.377 1.00 0.00 O ATOM 157 OE2 GLU A 9 89.581 4.392 9.375 1.00 0.00 O ATOM 0 H GLU A 9 86.181 2.318 5.903 1.00 0.00 H new ATOM 0 HA GLU A 9 88.497 3.843 6.357 1.00 0.00 H new ATOM 0 HB2 GLU A 9 87.280 1.285 7.266 1.00 0.00 H new ATOM 0 HB3 GLU A 9 89.028 1.321 7.387 1.00 0.00 H new ATOM 0 HG2 GLU A 9 87.415 3.626 8.468 1.00 0.00 H new ATOM 0 HG3 GLU A 9 87.527 2.139 9.390 1.00 0.00 H new ATOM 164 N GLN A 10 88.994 1.139 4.517 1.00 0.00 N ATOM 165 CA GLN A 10 89.953 0.502 3.617 1.00 0.00 C ATOM 166 C GLN A 10 90.312 1.379 2.419 1.00 0.00 C ATOM 167 O GLN A 10 91.489 1.603 2.129 1.00 0.00 O ATOM 168 CB GLN A 10 89.352 -0.799 3.089 1.00 0.00 C ATOM 169 CG GLN A 10 89.964 -2.061 3.661 1.00 0.00 C ATOM 170 CD GLN A 10 91.440 -2.183 3.351 1.00 0.00 C ATOM 171 OE1 GLN A 10 92.085 -1.216 2.944 1.00 0.00 O ATOM 172 NE2 GLN A 10 91.985 -3.375 3.547 1.00 0.00 N ATOM 0 H GLN A 10 88.112 0.637 4.616 1.00 0.00 H new ATOM 0 HA GLN A 10 90.863 0.325 4.191 1.00 0.00 H new ATOM 0 HB2 GLN A 10 88.283 -0.802 3.302 1.00 0.00 H new ATOM 0 HB3 GLN A 10 89.461 -0.819 2.005 1.00 0.00 H new ATOM 0 HG2 GLN A 10 89.821 -2.072 4.742 1.00 0.00 H new ATOM 0 HG3 GLN A 10 89.439 -2.929 3.261 1.00 0.00 H new ATOM 0 HE21 GLN A 10 91.412 -4.148 3.885 1.00 0.00 H new ATOM 0 HE22 GLN A 10 92.977 -3.519 3.359 1.00 0.00 H new ATOM 181 N GLN A 11 89.291 1.850 1.713 1.00 0.00 N ATOM 182 CA GLN A 11 89.495 2.668 0.523 1.00 0.00 C ATOM 183 C GLN A 11 90.355 3.887 0.821 1.00 0.00 C ATOM 184 O GLN A 11 91.149 4.315 -0.023 1.00 0.00 O ATOM 185 CB GLN A 11 88.146 3.094 -0.060 1.00 0.00 C ATOM 186 CG GLN A 11 88.258 4.036 -1.249 1.00 0.00 C ATOM 187 CD GLN A 11 86.961 4.763 -1.542 1.00 0.00 C ATOM 188 OE1 GLN A 11 86.208 4.378 -2.437 1.00 0.00 O ATOM 189 NE2 GLN A 11 86.693 5.823 -0.787 1.00 0.00 N ATOM 0 H GLN A 11 88.312 1.679 1.944 1.00 0.00 H new ATOM 0 HA GLN A 11 90.027 2.064 -0.212 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.596 2.204 -0.365 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.560 3.579 0.721 1.00 0.00 H new ATOM 0 HG2 GLN A 11 89.044 4.766 -1.056 1.00 0.00 H new ATOM 0 HG3 GLN A 11 88.559 3.469 -2.130 1.00 0.00 H new ATOM 0 HE21 GLN A 11 87.346 6.107 -0.056 1.00 0.00 H new ATOM 0 HE22 GLN A 11 85.835 6.353 -0.938 1.00 0.00 H new ATOM 198 N ASN A 12 90.218 4.433 2.024 1.00 0.00 N ATOM 199 CA ASN A 12 90.994 5.604 2.408 1.00 0.00 C ATOM 200 C ASN A 12 92.467 5.348 2.132 1.00 0.00 C ATOM 201 O ASN A 12 93.182 6.232 1.659 1.00 0.00 O ATOM 202 CB ASN A 12 90.766 5.924 3.892 1.00 0.00 C ATOM 203 CG ASN A 12 91.850 6.808 4.486 1.00 0.00 C ATOM 204 OD1 ASN A 12 91.942 7.994 4.170 1.00 0.00 O ATOM 205 ND2 ASN A 12 92.675 6.229 5.350 1.00 0.00 N ATOM 0 H ASN A 12 89.583 4.087 2.743 1.00 0.00 H new ATOM 0 HA ASN A 12 90.670 6.464 1.821 1.00 0.00 H new ATOM 0 HB2 ASN A 12 89.801 6.417 4.007 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.717 4.992 4.455 1.00 0.00 H new ATOM 0 HD21 ASN A 12 93.423 6.771 5.782 1.00 0.00 H new ATOM 0 HD22 ASN A 12 92.560 5.242 5.582 1.00 0.00 H new ATOM 212 N ALA A 13 92.918 4.137 2.427 1.00 0.00 N ATOM 213 CA ALA A 13 94.306 3.780 2.202 1.00 0.00 C ATOM 214 C ALA A 13 94.716 4.044 0.755 1.00 0.00 C ATOM 215 O ALA A 13 95.787 4.587 0.502 1.00 0.00 O ATOM 216 CB ALA A 13 94.540 2.320 2.560 1.00 0.00 C ATOM 0 H ALA A 13 92.345 3.391 2.820 1.00 0.00 H new ATOM 0 HA ALA A 13 94.924 4.405 2.846 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.586 2.066 2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 13 94.297 2.160 3.610 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.905 1.687 1.940 1.00 0.00 H new ATOM 222 N PHE A 14 93.887 3.622 -0.199 1.00 0.00 N ATOM 223 CA PHE A 14 94.214 3.779 -1.615 1.00 0.00 C ATOM 224 C PHE A 14 94.524 5.220 -1.980 1.00 0.00 C ATOM 225 O PHE A 14 95.591 5.515 -2.513 1.00 0.00 O ATOM 226 CB PHE A 14 93.034 3.300 -2.453 1.00 0.00 C ATOM 227 CG PHE A 14 93.276 3.324 -3.938 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.542 3.106 -4.461 1.00 0.00 C ATOM 229 CD2 PHE A 14 92.227 3.563 -4.813 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.755 3.125 -5.826 1.00 0.00 C ATOM 231 CE2 PHE A 14 92.435 3.585 -6.178 1.00 0.00 C ATOM 232 CZ PHE A 14 93.701 3.365 -6.686 1.00 0.00 C ATOM 0 H PHE A 14 92.990 3.172 -0.019 1.00 0.00 H new ATOM 0 HA PHE A 14 95.106 3.186 -1.816 1.00 0.00 H new ATOM 0 HB2 PHE A 14 92.781 2.282 -2.155 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.168 3.922 -2.228 1.00 0.00 H new ATOM 0 HD1 PHE A 14 95.371 2.919 -3.794 1.00 0.00 H new ATOM 0 HD2 PHE A 14 91.235 3.734 -4.422 1.00 0.00 H new ATOM 0 HE1 PHE A 14 95.745 2.952 -6.221 1.00 0.00 H new ATOM 0 HE2 PHE A 14 91.609 3.774 -6.848 1.00 0.00 H new ATOM 0 HZ PHE A 14 93.866 3.381 -7.753 1.00 0.00 H new ATOM 242 N TRP A 15 93.591 6.109 -1.703 1.00 0.00 N ATOM 243 CA TRP A 15 93.777 7.524 -2.017 1.00 0.00 C ATOM 244 C TRP A 15 95.006 8.086 -1.308 1.00 0.00 C ATOM 245 O TRP A 15 95.920 8.609 -1.945 1.00 0.00 O ATOM 246 CB TRP A 15 92.545 8.322 -1.616 1.00 0.00 C ATOM 247 CG TRP A 15 91.524 8.425 -2.704 1.00 0.00 C ATOM 248 CD1 TRP A 15 90.972 7.399 -3.414 1.00 0.00 C ATOM 249 CD2 TRP A 15 90.936 9.626 -3.205 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.072 7.891 -4.329 1.00 0.00 N ATOM 251 CE2 TRP A 15 90.032 9.258 -4.219 1.00 0.00 C ATOM 252 CE3 TRP A 15 91.087 10.978 -2.891 1.00 0.00 C ATOM 253 CZ2 TRP A 15 89.281 10.196 -4.922 1.00 0.00 C ATOM 254 CZ3 TRP A 15 90.342 11.910 -3.589 1.00 0.00 C ATOM 255 CH2 TRP A 15 89.448 11.515 -4.594 1.00 0.00 C ATOM 0 H TRP A 15 92.698 5.885 -1.263 1.00 0.00 H new ATOM 0 HA TRP A 15 93.927 7.610 -3.093 1.00 0.00 H new ATOM 0 HB2 TRP A 15 92.088 7.857 -0.742 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.852 9.325 -1.319 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.208 6.354 -3.277 1.00 0.00 H new ATOM 0 HE1 TRP A 15 89.524 7.332 -4.982 1.00 0.00 H new ATOM 0 HE3 TRP A 15 91.773 11.290 -2.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 88.592 9.895 -5.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 90.450 12.959 -3.356 1.00 0.00 H new ATOM 0 HH2 TRP A 15 88.879 12.267 -5.121 1.00 0.00 H new ATOM 266 N GLU A 16 95.019 7.965 0.014 1.00 0.00 N ATOM 267 CA GLU A 16 96.130 8.446 0.830 1.00 0.00 C ATOM 268 C GLU A 16 97.453 7.836 0.365 1.00 0.00 C ATOM 269 O GLU A 16 98.516 8.448 0.488 1.00 0.00 O ATOM 270 CB GLU A 16 95.891 8.109 2.302 1.00 0.00 C ATOM 271 CG GLU A 16 94.871 9.013 2.976 1.00 0.00 C ATOM 272 CD GLU A 16 95.405 10.410 3.226 1.00 0.00 C ATOM 273 OE1 GLU A 16 95.736 11.103 2.241 1.00 0.00 O ATOM 274 OE2 GLU A 16 95.491 10.811 4.405 1.00 0.00 O ATOM 0 H GLU A 16 94.265 7.534 0.549 1.00 0.00 H new ATOM 0 HA GLU A 16 96.190 9.528 0.716 1.00 0.00 H new ATOM 0 HB2 GLU A 16 95.555 7.075 2.379 1.00 0.00 H new ATOM 0 HB3 GLU A 16 96.837 8.178 2.840 1.00 0.00 H new ATOM 0 HG2 GLU A 16 93.979 9.075 2.353 1.00 0.00 H new ATOM 0 HG3 GLU A 16 94.568 8.569 3.924 1.00 0.00 H new ATOM 281 N ILE A 17 97.357 6.652 -0.229 1.00 0.00 N ATOM 282 CA ILE A 17 98.529 5.979 -0.773 1.00 0.00 C ATOM 283 C ILE A 17 98.912 6.637 -2.095 1.00 0.00 C ATOM 284 O ILE A 17 100.072 6.964 -2.332 1.00 0.00 O ATOM 285 CB ILE A 17 98.303 4.458 -0.973 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.771 3.676 0.260 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.047 3.957 -2.203 1.00 0.00 C ATOM 288 CD1 ILE A 17 98.188 4.166 1.568 1.00 0.00 C ATOM 0 H ILE A 17 96.482 6.140 -0.346 1.00 0.00 H new ATOM 0 HA ILE A 17 99.340 6.081 -0.052 1.00 0.00 H new ATOM 0 HB ILE A 17 97.234 4.297 -1.115 1.00 0.00 H new ATOM 0 HG12 ILE A 17 98.510 2.626 0.130 1.00 0.00 H new ATOM 0 HG13 ILE A 17 99.858 3.729 0.318 1.00 0.00 H new ATOM 0 HG21 ILE A 17 98.873 2.888 -2.323 1.00 0.00 H new ATOM 0 HG22 ILE A 17 98.686 4.484 -3.086 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.115 4.140 -2.082 1.00 0.00 H new ATOM 0 HD11 ILE A 17 98.571 3.558 2.388 1.00 0.00 H new ATOM 0 HD12 ILE A 17 98.471 5.207 1.725 1.00 0.00 H new ATOM 0 HD13 ILE A 17 97.101 4.086 1.535 1.00 0.00 H new ATOM 300 N LEU A 18 97.916 6.818 -2.952 1.00 0.00 N ATOM 301 CA LEU A 18 98.117 7.432 -4.256 1.00 0.00 C ATOM 302 C LEU A 18 98.490 8.901 -4.114 1.00 0.00 C ATOM 303 O LEU A 18 99.175 9.461 -4.970 1.00 0.00 O ATOM 304 CB LEU A 18 96.846 7.290 -5.100 1.00 0.00 C ATOM 305 CG LEU A 18 96.870 6.158 -6.131 1.00 0.00 C ATOM 306 CD1 LEU A 18 97.355 4.864 -5.497 1.00 0.00 C ATOM 307 CD2 LEU A 18 95.492 5.967 -6.747 1.00 0.00 C ATOM 0 H LEU A 18 96.951 6.545 -2.764 1.00 0.00 H new ATOM 0 HA LEU A 18 98.939 6.919 -4.755 1.00 0.00 H new ATOM 0 HB2 LEU A 18 96.000 7.132 -4.430 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.668 8.231 -5.621 1.00 0.00 H new ATOM 0 HG LEU A 18 97.566 6.432 -6.923 1.00 0.00 H new ATOM 0 HD11 LEU A 18 97.364 4.073 -6.247 1.00 0.00 H new ATOM 0 HD12 LEU A 18 98.363 5.006 -5.106 1.00 0.00 H new ATOM 0 HD13 LEU A 18 96.686 4.585 -4.683 1.00 0.00 H new ATOM 0 HD21 LEU A 18 95.529 5.159 -7.477 1.00 0.00 H new ATOM 0 HD22 LEU A 18 94.775 5.717 -5.965 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.183 6.888 -7.241 1.00 0.00 H new ATOM 319 N HIS A 19 98.049 9.518 -3.027 1.00 0.00 N ATOM 320 CA HIS A 19 98.356 10.917 -2.781 1.00 0.00 C ATOM 321 C HIS A 19 99.814 11.065 -2.377 1.00 0.00 C ATOM 322 O HIS A 19 100.573 11.777 -3.032 1.00 0.00 O ATOM 323 CB HIS A 19 97.452 11.484 -1.686 1.00 0.00 C ATOM 324 CG HIS A 19 97.044 12.906 -1.921 1.00 0.00 C ATOM 325 ND1 HIS A 19 97.801 13.798 -2.652 1.00 0.00 N ATOM 326 CD2 HIS A 19 95.947 13.590 -1.517 1.00 0.00 C ATOM 327 CE1 HIS A 19 97.188 14.969 -2.686 1.00 0.00 C ATOM 328 NE2 HIS A 19 96.062 14.868 -2.006 1.00 0.00 N ATOM 0 H HIS A 19 97.481 9.074 -2.306 1.00 0.00 H new ATOM 0 HA HIS A 19 98.179 11.476 -3.700 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.557 10.866 -1.609 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.969 11.417 -0.729 1.00 0.00 H new ATOM 0 HD2 HIS A 19 95.134 13.203 -0.921 1.00 0.00 H new ATOM 0 HE1 HIS A 19 97.548 15.857 -3.185 1.00 0.00 H new ATOM 0 HE2 HIS A 19 95.386 15.619 -1.866 1.00 0.00 H new ATOM 337 N LEU A 20 100.187 10.386 -1.285 1.00 0.00 N ATOM 338 CA LEU A 20 101.553 10.419 -0.749 1.00 0.00 C ATOM 339 C LEU A 20 102.423 11.505 -1.413 1.00 0.00 C ATOM 340 O LEU A 20 103.427 11.243 -2.099 1.00 0.00 O ATOM 341 CB LEU A 20 102.193 9.028 -0.848 1.00 0.00 C ATOM 342 CG LEU A 20 101.532 7.938 0.019 1.00 0.00 C ATOM 343 CD1 LEU A 20 102.489 6.782 0.256 1.00 0.00 C ATOM 344 CD2 LEU A 20 101.061 8.497 1.351 1.00 0.00 C ATOM 0 H LEU A 20 99.550 9.798 -0.748 1.00 0.00 H new ATOM 0 HA LEU A 20 101.491 10.694 0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 20 102.167 8.707 -1.889 1.00 0.00 H new ATOM 0 HB3 LEU A 20 103.243 9.108 -0.565 1.00 0.00 H new ATOM 0 HG LEU A 20 100.662 7.573 -0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 20 102.001 6.025 0.870 1.00 0.00 H new ATOM 0 HD12 LEU A 20 102.775 6.344 -0.700 1.00 0.00 H new ATOM 0 HD13 LEU A 20 103.379 7.146 0.769 1.00 0.00 H new ATOM 0 HD21 LEU A 20 100.600 7.702 1.937 1.00 0.00 H new ATOM 0 HD22 LEU A 20 101.913 8.903 1.897 1.00 0.00 H new ATOM 0 HD23 LEU A 20 100.332 9.288 1.176 1.00 0.00 H new ATOM 356 N PRO A 21 102.047 12.770 -1.205 1.00 0.00 N ATOM 357 CA PRO A 21 102.783 13.886 -1.771 1.00 0.00 C ATOM 358 C PRO A 21 104.211 13.932 -1.257 1.00 0.00 C ATOM 359 O PRO A 21 104.460 14.469 -0.180 1.00 0.00 O ATOM 360 CB PRO A 21 102.005 15.124 -1.306 1.00 0.00 C ATOM 361 CG PRO A 21 100.667 14.614 -0.889 1.00 0.00 C ATOM 362 CD PRO A 21 100.895 13.214 -0.402 1.00 0.00 C ATOM 0 HA PRO A 21 102.860 13.814 -2.856 1.00 0.00 H new ATOM 0 HB2 PRO A 21 102.512 15.620 -0.478 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.914 15.856 -2.109 1.00 0.00 H new ATOM 0 HG2 PRO A 21 100.239 15.236 -0.103 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.966 14.628 -1.724 1.00 0.00 H new ATOM 0 HD2 PRO A 21 101.113 13.188 0.666 1.00 0.00 H new ATOM 0 HD3 PRO A 21 100.022 12.582 -0.565 1.00 0.00 H new ATOM 370 N ASN A 22 105.143 13.412 -2.067 1.00 0.00 N ATOM 371 CA ASN A 22 106.591 13.437 -1.746 1.00 0.00 C ATOM 372 C ASN A 22 107.146 12.061 -1.436 1.00 0.00 C ATOM 373 O ASN A 22 108.353 11.898 -1.249 1.00 0.00 O ATOM 374 CB ASN A 22 106.926 14.390 -0.593 1.00 0.00 C ATOM 375 CG ASN A 22 106.603 15.836 -0.922 1.00 0.00 C ATOM 376 OD1 ASN A 22 105.769 16.117 -1.784 1.00 0.00 O ATOM 377 ND2 ASN A 22 107.265 16.761 -0.239 1.00 0.00 N ATOM 0 H ASN A 22 104.925 12.964 -2.957 1.00 0.00 H new ATOM 0 HA ASN A 22 107.070 13.808 -2.652 1.00 0.00 H new ATOM 0 HB2 ASN A 22 106.370 14.090 0.295 1.00 0.00 H new ATOM 0 HB3 ASN A 22 107.985 14.304 -0.351 1.00 0.00 H new ATOM 0 HD21 ASN A 22 107.091 17.750 -0.419 1.00 0.00 H new ATOM 0 HD22 ASN A 22 107.947 16.483 0.466 1.00 0.00 H new ATOM 384 N LEU A 23 106.284 11.069 -1.434 1.00 0.00 N ATOM 385 CA LEU A 23 106.732 9.714 -1.207 1.00 0.00 C ATOM 386 C LEU A 23 107.148 9.138 -2.537 1.00 0.00 C ATOM 387 O LEU A 23 106.520 9.432 -3.555 1.00 0.00 O ATOM 388 CB LEU A 23 105.636 8.850 -0.594 1.00 0.00 C ATOM 389 CG LEU A 23 106.030 7.388 -0.364 1.00 0.00 C ATOM 390 CD1 LEU A 23 106.038 7.062 1.120 1.00 0.00 C ATOM 391 CD2 LEU A 23 105.091 6.451 -1.113 1.00 0.00 C ATOM 0 H LEU A 23 105.281 11.173 -1.585 1.00 0.00 H new ATOM 0 HA LEU A 23 107.564 9.726 -0.503 1.00 0.00 H new ATOM 0 HB2 LEU A 23 105.338 9.287 0.359 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.762 8.879 -1.245 1.00 0.00 H new ATOM 0 HG LEU A 23 107.038 7.243 -0.753 1.00 0.00 H new ATOM 0 HD11 LEU A 23 106.320 6.019 1.262 1.00 0.00 H new ATOM 0 HD12 LEU A 23 106.756 7.705 1.630 1.00 0.00 H new ATOM 0 HD13 LEU A 23 105.044 7.228 1.534 1.00 0.00 H new ATOM 0 HD21 LEU A 23 105.390 5.418 -0.935 1.00 0.00 H new ATOM 0 HD22 LEU A 23 104.071 6.600 -0.760 1.00 0.00 H new ATOM 0 HD23 LEU A 23 105.140 6.664 -2.181 1.00 0.00 H new ATOM 403 N ASN A 24 108.172 8.298 -2.554 1.00 0.00 N ATOM 404 CA ASN A 24 108.578 7.693 -3.809 1.00 0.00 C ATOM 405 C ASN A 24 107.343 7.060 -4.424 1.00 0.00 C ATOM 406 O ASN A 24 106.776 6.138 -3.846 1.00 0.00 O ATOM 407 CB ASN A 24 109.663 6.638 -3.580 1.00 0.00 C ATOM 408 CG ASN A 24 110.495 6.384 -4.821 1.00 0.00 C ATOM 409 OD1 ASN A 24 110.589 7.236 -5.706 1.00 0.00 O ATOM 410 ND2 ASN A 24 111.105 5.207 -4.894 1.00 0.00 N ATOM 0 H ASN A 24 108.721 8.027 -1.739 1.00 0.00 H new ATOM 0 HA ASN A 24 108.998 8.447 -4.475 1.00 0.00 H new ATOM 0 HB2 ASN A 24 110.315 6.962 -2.769 1.00 0.00 H new ATOM 0 HB3 ASN A 24 109.197 5.705 -3.261 1.00 0.00 H new ATOM 0 HD21 ASN A 24 111.679 4.979 -5.706 1.00 0.00 H new ATOM 0 HD22 ASN A 24 111.000 4.530 -4.138 1.00 0.00 H new ATOM 417 N GLU A 25 106.887 7.553 -5.567 1.00 0.00 N ATOM 418 CA GLU A 25 105.693 7.002 -6.179 1.00 0.00 C ATOM 419 C GLU A 25 105.861 5.500 -6.427 1.00 0.00 C ATOM 420 O GLU A 25 104.883 4.755 -6.490 1.00 0.00 O ATOM 421 CB GLU A 25 105.370 7.785 -7.449 1.00 0.00 C ATOM 422 CG GLU A 25 104.259 7.177 -8.289 1.00 0.00 C ATOM 423 CD GLU A 25 103.927 8.015 -9.508 1.00 0.00 C ATOM 424 OE1 GLU A 25 104.851 8.645 -10.064 1.00 0.00 O ATOM 425 OE2 GLU A 25 102.744 8.040 -9.907 1.00 0.00 O ATOM 0 H GLU A 25 107.320 8.321 -6.080 1.00 0.00 H new ATOM 0 HA GLU A 25 104.843 7.106 -5.505 1.00 0.00 H new ATOM 0 HB2 GLU A 25 105.088 8.801 -7.174 1.00 0.00 H new ATOM 0 HB3 GLU A 25 106.272 7.858 -8.057 1.00 0.00 H new ATOM 0 HG2 GLU A 25 104.555 6.178 -8.609 1.00 0.00 H new ATOM 0 HG3 GLU A 25 103.365 7.064 -7.676 1.00 0.00 H new ATOM 432 N GLU A 26 107.116 5.057 -6.491 1.00 0.00 N ATOM 433 CA GLU A 26 107.432 3.640 -6.638 1.00 0.00 C ATOM 434 C GLU A 26 107.063 2.932 -5.333 1.00 0.00 C ATOM 435 O GLU A 26 106.648 1.769 -5.316 1.00 0.00 O ATOM 436 CB GLU A 26 108.919 3.444 -6.948 1.00 0.00 C ATOM 437 CG GLU A 26 109.343 1.985 -6.991 1.00 0.00 C ATOM 438 CD GLU A 26 110.733 1.796 -7.565 1.00 0.00 C ATOM 439 OE1 GLU A 26 110.872 1.833 -8.806 1.00 0.00 O ATOM 440 OE2 GLU A 26 111.681 1.609 -6.774 1.00 0.00 O ATOM 0 H GLU A 26 107.934 5.665 -6.443 1.00 0.00 H new ATOM 0 HA GLU A 26 106.865 3.220 -7.468 1.00 0.00 H new ATOM 0 HB2 GLU A 26 109.146 3.908 -7.908 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.511 3.964 -6.194 1.00 0.00 H new ATOM 0 HG2 GLU A 26 109.312 1.572 -5.983 1.00 0.00 H new ATOM 0 HG3 GLU A 26 108.628 1.421 -7.589 1.00 0.00 H new ATOM 447 N GLN A 27 107.126 3.712 -4.256 1.00 0.00 N ATOM 448 CA GLN A 27 106.714 3.255 -2.941 1.00 0.00 C ATOM 449 C GLN A 27 105.193 3.245 -2.905 1.00 0.00 C ATOM 450 O GLN A 27 104.567 2.371 -2.301 1.00 0.00 O ATOM 451 CB GLN A 27 107.278 4.151 -1.835 1.00 0.00 C ATOM 452 CG GLN A 27 108.620 3.682 -1.300 1.00 0.00 C ATOM 453 CD GLN A 27 108.528 2.345 -0.592 1.00 0.00 C ATOM 454 OE1 GLN A 27 109.135 1.362 -1.016 1.00 0.00 O ATOM 455 NE2 GLN A 27 107.763 2.302 0.493 1.00 0.00 N ATOM 0 H GLN A 27 107.464 4.674 -4.275 1.00 0.00 H new ATOM 0 HA GLN A 27 107.104 2.253 -2.762 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.383 5.166 -2.219 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.563 4.194 -1.013 1.00 0.00 H new ATOM 0 HG2 GLN A 27 109.329 3.605 -2.124 1.00 0.00 H new ATOM 0 HG3 GLN A 27 109.013 4.428 -0.610 1.00 0.00 H new ATOM 0 HE21 GLN A 27 107.278 3.142 0.809 1.00 0.00 H new ATOM 0 HE22 GLN A 27 107.661 1.429 1.011 1.00 0.00 H new ATOM 464 N ARG A 28 104.611 4.228 -3.595 1.00 0.00 N ATOM 465 CA ARG A 28 103.167 4.357 -3.693 1.00 0.00 C ATOM 466 C ARG A 28 102.587 3.184 -4.459 1.00 0.00 C ATOM 467 O ARG A 28 101.466 2.764 -4.200 1.00 0.00 O ATOM 468 CB ARG A 28 102.787 5.655 -4.409 1.00 0.00 C ATOM 469 CG ARG A 28 102.677 6.858 -3.493 1.00 0.00 C ATOM 470 CD ARG A 28 101.806 7.942 -4.116 1.00 0.00 C ATOM 471 NE ARG A 28 102.371 8.432 -5.371 1.00 0.00 N ATOM 472 CZ ARG A 28 102.280 9.693 -5.793 1.00 0.00 C ATOM 473 NH1 ARG A 28 101.653 10.606 -5.062 1.00 0.00 N ATOM 474 NH2 ARG A 28 102.819 10.043 -6.952 1.00 0.00 N ATOM 0 H ARG A 28 105.129 4.950 -4.096 1.00 0.00 H new ATOM 0 HA ARG A 28 102.762 4.373 -2.681 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.531 5.864 -5.178 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.834 5.511 -4.918 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.255 6.553 -2.536 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.671 7.257 -3.290 1.00 0.00 H new ATOM 0 HD2 ARG A 28 100.806 7.547 -4.296 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.700 8.771 -3.416 1.00 0.00 H new ATOM 0 HE ARG A 28 102.867 7.766 -5.963 1.00 0.00 H new ATOM 0 HH11 ARG A 28 101.235 10.345 -4.169 1.00 0.00 H new ATOM 0 HH12 ARG A 28 101.589 11.568 -5.393 1.00 0.00 H new ATOM 0 HH21 ARG A 28 103.303 9.348 -7.520 1.00 0.00 H new ATOM 0 HH22 ARG A 28 102.750 11.008 -7.276 1.00 0.00 H new ATOM 488 N ASN A 29 103.362 2.649 -5.398 1.00 0.00 N ATOM 489 CA ASN A 29 102.918 1.513 -6.192 1.00 0.00 C ATOM 490 C ASN A 29 102.993 0.241 -5.366 1.00 0.00 C ATOM 491 O ASN A 29 102.035 -0.529 -5.303 1.00 0.00 O ATOM 492 CB ASN A 29 103.774 1.374 -7.452 1.00 0.00 C ATOM 493 CG ASN A 29 103.287 0.264 -8.362 1.00 0.00 C ATOM 494 OD1 ASN A 29 104.058 -0.610 -8.761 1.00 0.00 O ATOM 495 ND2 ASN A 29 102.002 0.292 -8.697 1.00 0.00 N ATOM 0 H ASN A 29 104.298 2.984 -5.626 1.00 0.00 H new ATOM 0 HA ASN A 29 101.884 1.680 -6.493 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.767 2.317 -7.998 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.808 1.179 -7.166 1.00 0.00 H new ATOM 0 HD21 ASN A 29 101.618 -0.429 -9.308 1.00 0.00 H new ATOM 0 HD22 ASN A 29 101.399 1.035 -8.344 1.00 0.00 H new ATOM 502 N GLY A 30 104.133 0.035 -4.712 1.00 0.00 N ATOM 503 CA GLY A 30 104.291 -1.139 -3.878 1.00 0.00 C ATOM 504 C GLY A 30 103.245 -1.185 -2.783 1.00 0.00 C ATOM 505 O GLY A 30 102.840 -2.261 -2.342 1.00 0.00 O ATOM 0 H GLY A 30 104.942 0.655 -4.745 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.216 -2.036 -4.492 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.286 -1.140 -3.433 1.00 0.00 H new ATOM 509 N PHE A 31 102.809 -0.006 -2.344 1.00 0.00 N ATOM 510 CA PHE A 31 101.804 0.100 -1.292 1.00 0.00 C ATOM 511 C PHE A 31 100.428 -0.343 -1.787 1.00 0.00 C ATOM 512 O PHE A 31 99.709 -1.058 -1.087 1.00 0.00 O ATOM 513 CB PHE A 31 101.744 1.537 -0.763 1.00 0.00 C ATOM 514 CG PHE A 31 102.604 1.745 0.449 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.544 0.851 1.498 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.477 2.819 0.536 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.328 1.012 2.615 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.269 2.992 1.656 1.00 0.00 C ATOM 519 CZ PHE A 31 104.195 2.086 2.699 1.00 0.00 C ATOM 0 H PHE A 31 103.138 0.891 -2.702 1.00 0.00 H new ATOM 0 HA PHE A 31 102.095 -0.567 -0.480 1.00 0.00 H new ATOM 0 HB2 PHE A 31 102.060 2.223 -1.549 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.712 1.787 -0.518 1.00 0.00 H new ATOM 0 HD1 PHE A 31 101.869 0.010 1.440 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.539 3.526 -0.278 1.00 0.00 H new ATOM 0 HE1 PHE A 31 103.267 0.301 3.426 1.00 0.00 H new ATOM 0 HE2 PHE A 31 104.944 3.833 1.717 1.00 0.00 H new ATOM 0 HZ PHE A 31 104.812 2.217 3.576 1.00 0.00 H new ATOM 529 N ILE A 32 100.065 0.073 -2.995 1.00 0.00 N ATOM 530 CA ILE A 32 98.772 -0.300 -3.567 1.00 0.00 C ATOM 531 C ILE A 32 98.742 -1.785 -3.858 1.00 0.00 C ATOM 532 O ILE A 32 97.781 -2.473 -3.534 1.00 0.00 O ATOM 533 CB ILE A 32 98.458 0.447 -4.884 1.00 0.00 C ATOM 534 CG1 ILE A 32 98.982 1.874 -4.838 1.00 0.00 C ATOM 535 CG2 ILE A 32 96.961 0.439 -5.151 1.00 0.00 C ATOM 536 CD1 ILE A 32 99.321 2.438 -6.202 1.00 0.00 C ATOM 0 H ILE A 32 100.641 0.664 -3.595 1.00 0.00 H new ATOM 0 HA ILE A 32 98.021 -0.024 -2.826 1.00 0.00 H new ATOM 0 HB ILE A 32 98.962 -0.072 -5.699 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.235 2.512 -4.365 1.00 0.00 H new ATOM 0 HG13 ILE A 32 99.872 1.906 -4.209 1.00 0.00 H new ATOM 0 HG21 ILE A 32 96.754 0.968 -6.081 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.612 -0.590 -5.234 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.442 0.933 -4.330 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.688 3.458 -6.093 1.00 0.00 H new ATOM 0 HD12 ILE A 32 100.091 1.823 -6.669 1.00 0.00 H new ATOM 0 HD13 ILE A 32 98.428 2.439 -6.827 1.00 0.00 H new ATOM 548 N GLN A 33 99.806 -2.262 -4.483 1.00 0.00 N ATOM 549 CA GLN A 33 99.919 -3.673 -4.844 1.00 0.00 C ATOM 550 C GLN A 33 99.842 -4.582 -3.617 1.00 0.00 C ATOM 551 O GLN A 33 99.082 -5.553 -3.600 1.00 0.00 O ATOM 552 CB GLN A 33 101.231 -3.921 -5.591 1.00 0.00 C ATOM 553 CG GLN A 33 101.303 -3.226 -6.941 1.00 0.00 C ATOM 554 CD GLN A 33 102.332 -3.849 -7.863 1.00 0.00 C ATOM 555 OE1 GLN A 33 102.060 -4.845 -8.533 1.00 0.00 O ATOM 556 NE2 GLN A 33 103.523 -3.263 -7.903 1.00 0.00 N ATOM 0 H GLN A 33 100.609 -1.694 -4.753 1.00 0.00 H new ATOM 0 HA GLN A 33 99.077 -3.915 -5.492 1.00 0.00 H new ATOM 0 HB2 GLN A 33 102.062 -3.582 -4.972 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.359 -4.994 -5.737 1.00 0.00 H new ATOM 0 HG2 GLN A 33 100.323 -3.264 -7.418 1.00 0.00 H new ATOM 0 HG3 GLN A 33 101.544 -2.174 -6.791 1.00 0.00 H new ATOM 0 HE21 GLN A 33 103.705 -2.439 -7.331 1.00 0.00 H new ATOM 0 HE22 GLN A 33 104.255 -3.637 -8.506 1.00 0.00 H new ATOM 565 N SER A 34 100.633 -4.270 -2.593 1.00 0.00 N ATOM 566 CA SER A 34 100.650 -5.071 -1.372 1.00 0.00 C ATOM 567 C SER A 34 99.297 -5.025 -0.669 1.00 0.00 C ATOM 568 O SER A 34 98.801 -6.045 -0.190 1.00 0.00 O ATOM 569 CB SER A 34 101.758 -4.587 -0.429 1.00 0.00 C ATOM 570 OG SER A 34 101.498 -4.970 0.910 1.00 0.00 O ATOM 0 H SER A 34 101.268 -3.472 -2.584 1.00 0.00 H new ATOM 0 HA SER A 34 100.854 -6.105 -1.649 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.716 -4.999 -0.748 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.842 -3.502 -0.489 1.00 0.00 H new ATOM 0 HG SER A 34 101.271 -5.923 0.939 1.00 0.00 H new ATOM 576 N LEU A 35 98.683 -3.849 -0.654 1.00 0.00 N ATOM 577 CA LEU A 35 97.361 -3.678 -0.063 1.00 0.00 C ATOM 578 C LEU A 35 96.289 -4.241 -0.995 1.00 0.00 C ATOM 579 O LEU A 35 95.222 -4.670 -0.556 1.00 0.00 O ATOM 580 CB LEU A 35 97.087 -2.195 0.198 1.00 0.00 C ATOM 581 CG LEU A 35 95.649 -1.868 0.600 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.293 -2.568 1.902 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.450 -0.361 0.720 1.00 0.00 C ATOM 0 H LEU A 35 99.081 -2.996 -1.046 1.00 0.00 H new ATOM 0 HA LEU A 35 97.332 -4.219 0.883 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.757 -1.850 0.986 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.335 -1.631 -0.701 1.00 0.00 H new ATOM 0 HG LEU A 35 94.980 -2.232 -0.180 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.266 -2.326 2.176 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.390 -3.646 1.774 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.967 -2.234 2.691 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.419 -0.152 1.007 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.125 0.036 1.478 1.00 0.00 H new ATOM 0 HD23 LEU A 35 95.663 0.112 -0.239 1.00 0.00 H new ATOM 595 N LYS A 36 96.577 -4.185 -2.296 1.00 0.00 N ATOM 596 CA LYS A 36 95.646 -4.631 -3.327 1.00 0.00 C ATOM 597 C LYS A 36 95.371 -6.127 -3.287 1.00 0.00 C ATOM 598 O LYS A 36 94.218 -6.539 -3.414 1.00 0.00 O ATOM 599 CB LYS A 36 96.163 -4.251 -4.717 1.00 0.00 C ATOM 600 CG LYS A 36 95.670 -2.895 -5.198 1.00 0.00 C ATOM 601 CD LYS A 36 94.226 -2.962 -5.669 1.00 0.00 C ATOM 602 CE LYS A 36 94.095 -3.755 -6.960 1.00 0.00 C ATOM 603 NZ LYS A 36 94.973 -3.217 -8.036 1.00 0.00 N ATOM 0 H LYS A 36 97.461 -3.830 -2.662 1.00 0.00 H new ATOM 0 HA LYS A 36 94.704 -4.123 -3.120 1.00 0.00 H new ATOM 0 HB2 LYS A 36 97.253 -4.248 -4.702 1.00 0.00 H new ATOM 0 HB3 LYS A 36 95.856 -5.015 -5.431 1.00 0.00 H new ATOM 0 HG2 LYS A 36 95.757 -2.168 -4.391 1.00 0.00 H new ATOM 0 HG3 LYS A 36 96.304 -2.544 -6.013 1.00 0.00 H new ATOM 0 HD2 LYS A 36 93.611 -3.421 -4.895 1.00 0.00 H new ATOM 0 HD3 LYS A 36 93.845 -1.952 -5.821 1.00 0.00 H new ATOM 0 HE2 LYS A 36 94.349 -4.798 -6.772 1.00 0.00 H new ATOM 0 HE3 LYS A 36 93.058 -3.735 -7.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 94.477 -3.272 -8.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 95.208 -2.225 -7.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 95.848 -3.777 -8.083 1.00 0.00 H new ATOM 617 N ASP A 37 96.402 -6.957 -3.132 1.00 0.00 N ATOM 618 CA ASP A 37 96.201 -8.400 -3.105 1.00 0.00 C ATOM 619 C ASP A 37 95.875 -8.903 -1.701 1.00 0.00 C ATOM 620 O ASP A 37 95.454 -10.047 -1.528 1.00 0.00 O ATOM 621 CB ASP A 37 97.456 -9.103 -3.625 1.00 0.00 C ATOM 622 CG ASP A 37 97.549 -9.079 -5.139 1.00 0.00 C ATOM 623 OD1 ASP A 37 96.885 -9.914 -5.789 1.00 0.00 O ATOM 624 OD2 ASP A 37 98.286 -8.224 -5.674 1.00 0.00 O ATOM 0 H ASP A 37 97.371 -6.658 -3.025 1.00 0.00 H new ATOM 0 HA ASP A 37 95.350 -8.630 -3.746 1.00 0.00 H new ATOM 0 HB2 ASP A 37 98.339 -8.624 -3.202 1.00 0.00 H new ATOM 0 HB3 ASP A 37 97.459 -10.137 -3.280 1.00 0.00 H new ATOM 629 N ASP A 38 96.078 -8.054 -0.700 1.00 0.00 N ATOM 630 CA ASP A 38 95.808 -8.438 0.679 1.00 0.00 C ATOM 631 C ASP A 38 95.091 -7.326 1.435 1.00 0.00 C ATOM 632 O ASP A 38 95.719 -6.368 1.886 1.00 0.00 O ATOM 633 CB ASP A 38 97.112 -8.786 1.398 1.00 0.00 C ATOM 634 CG ASP A 38 96.918 -9.854 2.457 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.644 -11.015 2.087 1.00 0.00 O ATOM 636 OD2 ASP A 38 97.040 -9.529 3.657 1.00 0.00 O ATOM 0 H ASP A 38 96.426 -7.102 -0.817 1.00 0.00 H new ATOM 0 HA ASP A 38 95.159 -9.314 0.657 1.00 0.00 H new ATOM 0 HB2 ASP A 38 97.846 -9.130 0.669 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.520 -7.888 1.862 1.00 0.00 H new ATOM 641 N PRO A 39 93.763 -7.440 1.598 1.00 0.00 N ATOM 642 CA PRO A 39 92.978 -6.439 2.320 1.00 0.00 C ATOM 643 C PRO A 39 93.291 -6.450 3.813 1.00 0.00 C ATOM 644 O PRO A 39 93.118 -5.448 4.502 1.00 0.00 O ATOM 645 CB PRO A 39 91.531 -6.867 2.067 1.00 0.00 C ATOM 646 CG PRO A 39 91.610 -8.330 1.801 1.00 0.00 C ATOM 647 CD PRO A 39 92.927 -8.554 1.109 1.00 0.00 C ATOM 0 HA PRO A 39 93.191 -5.424 1.986 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.899 -6.655 2.929 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.103 -6.333 1.219 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.555 -8.899 2.729 1.00 0.00 H new ATOM 0 HG3 PRO A 39 90.780 -8.659 1.176 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.357 -9.522 1.366 1.00 0.00 H new ATOM 0 HD3 PRO A 39 92.820 -8.531 0.024 1.00 0.00 H new ATOM 655 N SER A 40 93.782 -7.584 4.300 1.00 0.00 N ATOM 656 CA SER A 40 94.143 -7.716 5.706 1.00 0.00 C ATOM 657 C SER A 40 95.342 -6.832 6.035 1.00 0.00 C ATOM 658 O SER A 40 95.551 -6.452 7.187 1.00 0.00 O ATOM 659 CB SER A 40 94.461 -9.175 6.037 1.00 0.00 C ATOM 660 OG SER A 40 94.542 -9.374 7.437 1.00 0.00 O ATOM 0 H SER A 40 93.939 -8.424 3.743 1.00 0.00 H new ATOM 0 HA SER A 40 93.295 -7.394 6.311 1.00 0.00 H new ATOM 0 HB2 SER A 40 93.690 -9.822 5.618 1.00 0.00 H new ATOM 0 HB3 SER A 40 95.404 -9.460 5.571 1.00 0.00 H new ATOM 0 HG SER A 40 94.745 -10.315 7.623 1.00 0.00 H new ATOM 666 N GLN A 41 96.125 -6.511 5.011 1.00 0.00 N ATOM 667 CA GLN A 41 97.306 -5.674 5.173 1.00 0.00 C ATOM 668 C GLN A 41 96.930 -4.205 5.375 1.00 0.00 C ATOM 669 O GLN A 41 97.773 -3.391 5.741 1.00 0.00 O ATOM 670 CB GLN A 41 98.207 -5.813 3.946 1.00 0.00 C ATOM 671 CG GLN A 41 99.088 -7.052 3.975 1.00 0.00 C ATOM 672 CD GLN A 41 100.393 -6.856 3.231 1.00 0.00 C ATOM 673 OE1 GLN A 41 100.437 -6.921 2.003 1.00 0.00 O ATOM 674 NE2 GLN A 41 101.467 -6.614 3.975 1.00 0.00 N ATOM 0 H GLN A 41 95.960 -6.821 4.053 1.00 0.00 H new ATOM 0 HA GLN A 41 97.838 -6.010 6.063 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.586 -5.840 3.051 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.840 -4.929 3.868 1.00 0.00 H new ATOM 0 HG2 GLN A 41 99.301 -7.318 5.010 1.00 0.00 H new ATOM 0 HG3 GLN A 41 98.546 -7.889 3.536 1.00 0.00 H new ATOM 0 HE21 GLN A 41 101.384 -6.569 4.991 1.00 0.00 H new ATOM 0 HE22 GLN A 41 102.374 -6.473 3.530 1.00 0.00 H new ATOM 683 N SER A 42 95.658 -3.883 5.135 1.00 0.00 N ATOM 684 CA SER A 42 95.140 -2.515 5.282 1.00 0.00 C ATOM 685 C SER A 42 95.893 -1.686 6.330 1.00 0.00 C ATOM 686 O SER A 42 96.368 -0.589 6.036 1.00 0.00 O ATOM 687 CB SER A 42 93.654 -2.559 5.651 1.00 0.00 C ATOM 688 OG SER A 42 93.458 -2.339 7.039 1.00 0.00 O ATOM 0 H SER A 42 94.956 -4.559 4.834 1.00 0.00 H new ATOM 0 HA SER A 42 95.288 -2.026 4.319 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.114 -1.803 5.081 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.237 -3.527 5.372 1.00 0.00 H new ATOM 0 HG SER A 42 92.500 -2.371 7.243 1.00 0.00 H new ATOM 694 N ALA A 43 95.973 -2.199 7.554 1.00 0.00 N ATOM 695 CA ALA A 43 96.637 -1.487 8.643 1.00 0.00 C ATOM 696 C ALA A 43 98.145 -1.377 8.435 1.00 0.00 C ATOM 697 O ALA A 43 98.734 -0.319 8.661 1.00 0.00 O ATOM 698 CB ALA A 43 96.340 -2.171 9.968 1.00 0.00 C ATOM 0 H ALA A 43 95.586 -3.105 7.818 1.00 0.00 H new ATOM 0 HA ALA A 43 96.240 -0.472 8.655 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.839 -1.634 10.775 1.00 0.00 H new ATOM 0 HB2 ALA A 43 95.264 -2.172 10.144 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.704 -3.198 9.937 1.00 0.00 H new ATOM 704 N ASN A 44 98.766 -2.469 8.010 1.00 0.00 N ATOM 705 CA ASN A 44 100.206 -2.483 7.785 1.00 0.00 C ATOM 706 C ASN A 44 100.587 -1.555 6.639 1.00 0.00 C ATOM 707 O ASN A 44 101.620 -0.890 6.682 1.00 0.00 O ATOM 708 CB ASN A 44 100.683 -3.906 7.485 1.00 0.00 C ATOM 709 CG ASN A 44 102.032 -4.206 8.109 1.00 0.00 C ATOM 710 OD1 ASN A 44 103.069 -4.101 7.454 1.00 0.00 O ATOM 711 ND2 ASN A 44 102.024 -4.581 9.382 1.00 0.00 N ATOM 0 H ASN A 44 98.298 -3.354 7.815 1.00 0.00 H new ATOM 0 HA ASN A 44 100.693 -2.128 8.693 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.947 -4.619 7.856 1.00 0.00 H new ATOM 0 HB3 ASN A 44 100.746 -4.046 6.406 1.00 0.00 H new ATOM 0 HD21 ASN A 44 102.901 -4.796 9.856 1.00 0.00 H new ATOM 0 HD22 ASN A 44 101.141 -4.655 9.886 1.00 0.00 H new ATOM 718 N LEU A 45 99.747 -1.522 5.616 1.00 0.00 N ATOM 719 CA LEU A 45 99.983 -0.684 4.448 1.00 0.00 C ATOM 720 C LEU A 45 99.642 0.777 4.729 1.00 0.00 C ATOM 721 O LEU A 45 100.448 1.673 4.478 1.00 0.00 O ATOM 722 CB LEU A 45 99.159 -1.202 3.269 1.00 0.00 C ATOM 723 CG LEU A 45 99.740 -2.424 2.546 1.00 0.00 C ATOM 724 CD1 LEU A 45 100.589 -1.983 1.371 1.00 0.00 C ATOM 725 CD2 LEU A 45 100.561 -3.287 3.495 1.00 0.00 C ATOM 0 H LEU A 45 98.888 -2.071 5.570 1.00 0.00 H new ATOM 0 HA LEU A 45 101.044 -0.733 4.202 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.161 -1.454 3.628 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.043 -0.395 2.546 1.00 0.00 H new ATOM 0 HG LEU A 45 98.908 -3.025 2.178 1.00 0.00 H new ATOM 0 HD11 LEU A 45 100.995 -2.860 0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 45 99.976 -1.414 0.672 1.00 0.00 H new ATOM 0 HD13 LEU A 45 101.407 -1.358 1.728 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.960 -4.145 2.954 1.00 0.00 H new ATOM 0 HD22 LEU A 45 101.385 -2.699 3.901 1.00 0.00 H new ATOM 0 HD23 LEU A 45 99.927 -3.635 4.311 1.00 0.00 H new ATOM 737 N LEU A 46 98.437 1.009 5.241 1.00 0.00 N ATOM 738 CA LEU A 46 97.978 2.360 5.544 1.00 0.00 C ATOM 739 C LEU A 46 98.941 3.079 6.484 1.00 0.00 C ATOM 740 O LEU A 46 99.452 4.151 6.159 1.00 0.00 O ATOM 741 CB LEU A 46 96.580 2.316 6.167 1.00 0.00 C ATOM 742 CG LEU A 46 95.980 3.679 6.519 1.00 0.00 C ATOM 743 CD1 LEU A 46 95.537 4.409 5.260 1.00 0.00 C ATOM 744 CD2 LEU A 46 94.812 3.515 7.480 1.00 0.00 C ATOM 0 H LEU A 46 97.760 0.277 5.455 1.00 0.00 H new ATOM 0 HA LEU A 46 97.940 2.916 4.607 1.00 0.00 H new ATOM 0 HB2 LEU A 46 95.907 1.809 5.475 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.622 1.711 7.073 1.00 0.00 H new ATOM 0 HG LEU A 46 96.748 4.277 7.010 1.00 0.00 H new ATOM 0 HD11 LEU A 46 95.113 5.376 5.530 1.00 0.00 H new ATOM 0 HD12 LEU A 46 96.396 4.559 4.605 1.00 0.00 H new ATOM 0 HD13 LEU A 46 94.785 3.815 4.741 1.00 0.00 H new ATOM 0 HD21 LEU A 46 94.398 4.494 7.719 1.00 0.00 H new ATOM 0 HD22 LEU A 46 94.042 2.899 7.015 1.00 0.00 H new ATOM 0 HD23 LEU A 46 95.158 3.034 8.395 1.00 0.00 H new ATOM 756 N ALA A 47 99.178 2.492 7.651 1.00 0.00 N ATOM 757 CA ALA A 47 100.072 3.087 8.639 1.00 0.00 C ATOM 758 C ALA A 47 101.479 3.289 8.082 1.00 0.00 C ATOM 759 O ALA A 47 102.146 4.272 8.405 1.00 0.00 O ATOM 760 CB ALA A 47 100.121 2.223 9.890 1.00 0.00 C ATOM 0 H ALA A 47 98.764 1.605 7.937 1.00 0.00 H new ATOM 0 HA ALA A 47 99.675 4.069 8.895 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.791 2.677 10.620 1.00 0.00 H new ATOM 0 HB2 ALA A 47 99.121 2.143 10.316 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.486 1.229 9.632 1.00 0.00 H new ATOM 766 N GLU A 48 101.931 2.350 7.258 1.00 0.00 N ATOM 767 CA GLU A 48 103.268 2.426 6.676 1.00 0.00 C ATOM 768 C GLU A 48 103.372 3.534 5.631 1.00 0.00 C ATOM 769 O GLU A 48 104.338 4.296 5.622 1.00 0.00 O ATOM 770 CB GLU A 48 103.651 1.084 6.048 1.00 0.00 C ATOM 771 CG GLU A 48 104.288 0.106 7.026 1.00 0.00 C ATOM 772 CD GLU A 48 103.556 0.035 8.354 1.00 0.00 C ATOM 773 OE1 GLU A 48 103.479 1.072 9.045 1.00 0.00 O ATOM 774 OE2 GLU A 48 103.061 -1.058 8.701 1.00 0.00 O ATOM 0 H GLU A 48 101.394 1.529 6.978 1.00 0.00 H new ATOM 0 HA GLU A 48 103.961 2.662 7.484 1.00 0.00 H new ATOM 0 HB2 GLU A 48 102.759 0.626 5.620 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.343 1.263 5.225 1.00 0.00 H new ATOM 0 HG2 GLU A 48 104.311 -0.887 6.576 1.00 0.00 H new ATOM 0 HG3 GLU A 48 105.323 0.399 7.203 1.00 0.00 H new ATOM 781 N ALA A 49 102.378 3.621 4.751 1.00 0.00 N ATOM 782 CA ALA A 49 102.376 4.640 3.706 1.00 0.00 C ATOM 783 C ALA A 49 102.131 6.028 4.287 1.00 0.00 C ATOM 784 O ALA A 49 102.723 7.010 3.843 1.00 0.00 O ATOM 785 CB ALA A 49 101.332 4.312 2.646 1.00 0.00 C ATOM 0 H ALA A 49 101.568 3.002 4.740 1.00 0.00 H new ATOM 0 HA ALA A 49 103.361 4.643 3.238 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.343 5.081 1.874 1.00 0.00 H new ATOM 0 HB2 ALA A 49 101.560 3.345 2.198 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.345 4.275 3.107 1.00 0.00 H new ATOM 791 N LYS A 50 101.253 6.102 5.281 1.00 0.00 N ATOM 792 CA LYS A 50 100.929 7.373 5.921 1.00 0.00 C ATOM 793 C LYS A 50 102.140 7.942 6.657 1.00 0.00 C ATOM 794 O LYS A 50 102.555 9.072 6.401 1.00 0.00 O ATOM 795 CB LYS A 50 99.761 7.200 6.894 1.00 0.00 C ATOM 796 CG LYS A 50 98.750 8.336 6.837 1.00 0.00 C ATOM 797 CD LYS A 50 97.505 7.941 6.056 1.00 0.00 C ATOM 798 CE LYS A 50 96.250 8.069 6.905 1.00 0.00 C ATOM 799 NZ LYS A 50 95.849 9.491 7.092 1.00 0.00 N ATOM 0 H LYS A 50 100.753 5.298 5.661 1.00 0.00 H new ATOM 0 HA LYS A 50 100.640 8.076 5.140 1.00 0.00 H new ATOM 0 HB2 LYS A 50 99.253 6.261 6.676 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.152 7.123 7.909 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.468 8.624 7.850 1.00 0.00 H new ATOM 0 HG3 LYS A 50 99.209 9.209 6.373 1.00 0.00 H new ATOM 0 HD2 LYS A 50 97.413 8.572 5.172 1.00 0.00 H new ATOM 0 HD3 LYS A 50 97.605 6.914 5.705 1.00 0.00 H new ATOM 0 HE2 LYS A 50 95.435 7.521 6.433 1.00 0.00 H new ATOM 0 HE3 LYS A 50 96.422 7.609 7.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 94.953 9.533 7.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 96.588 9.993 7.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 95.726 9.942 6.163 1.00 0.00 H new ATOM 813 N LYS A 51 102.701 7.158 7.573 1.00 0.00 N ATOM 814 CA LYS A 51 103.861 7.601 8.340 1.00 0.00 C ATOM 815 C LYS A 51 105.030 7.932 7.415 1.00 0.00 C ATOM 816 O LYS A 51 105.683 8.970 7.567 1.00 0.00 O ATOM 817 CB LYS A 51 104.273 6.537 9.363 1.00 0.00 C ATOM 818 CG LYS A 51 104.690 5.212 8.746 1.00 0.00 C ATOM 819 CD LYS A 51 106.201 5.115 8.606 1.00 0.00 C ATOM 820 CE LYS A 51 106.684 3.685 8.778 1.00 0.00 C ATOM 821 NZ LYS A 51 106.640 2.929 7.496 1.00 0.00 N ATOM 0 H LYS A 51 102.374 6.219 7.801 1.00 0.00 H new ATOM 0 HA LYS A 51 103.583 8.507 8.878 1.00 0.00 H new ATOM 0 HB2 LYS A 51 105.099 6.923 9.960 1.00 0.00 H new ATOM 0 HB3 LYS A 51 103.441 6.362 10.045 1.00 0.00 H new ATOM 0 HG2 LYS A 51 104.327 4.391 9.364 1.00 0.00 H new ATOM 0 HG3 LYS A 51 104.225 5.103 7.766 1.00 0.00 H new ATOM 0 HD2 LYS A 51 106.502 5.487 7.626 1.00 0.00 H new ATOM 0 HD3 LYS A 51 106.678 5.754 9.349 1.00 0.00 H new ATOM 0 HE2 LYS A 51 107.704 3.690 9.163 1.00 0.00 H new ATOM 0 HE3 LYS A 51 106.066 3.179 9.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 106.455 1.924 7.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 105.882 3.310 6.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 107.552 3.024 7.005 1.00 0.00 H new ATOM 835 N LEU A 52 105.287 7.056 6.444 1.00 0.00 N ATOM 836 CA LEU A 52 106.370 7.281 5.496 1.00 0.00 C ATOM 837 C LEU A 52 106.204 8.643 4.835 1.00 0.00 C ATOM 838 O LEU A 52 107.146 9.425 4.765 1.00 0.00 O ATOM 839 CB LEU A 52 106.405 6.175 4.436 1.00 0.00 C ATOM 840 CG LEU A 52 107.459 5.093 4.670 1.00 0.00 C ATOM 841 CD1 LEU A 52 107.275 3.947 3.688 1.00 0.00 C ATOM 842 CD2 LEU A 52 108.856 5.682 4.552 1.00 0.00 C ATOM 0 H LEU A 52 104.764 6.193 6.296 1.00 0.00 H new ATOM 0 HA LEU A 52 107.316 7.260 6.038 1.00 0.00 H new ATOM 0 HB2 LEU A 52 105.424 5.703 4.392 1.00 0.00 H new ATOM 0 HB3 LEU A 52 106.583 6.631 3.462 1.00 0.00 H new ATOM 0 HG LEU A 52 107.335 4.700 5.679 1.00 0.00 H new ATOM 0 HD11 LEU A 52 108.034 3.186 3.870 1.00 0.00 H new ATOM 0 HD12 LEU A 52 106.285 3.510 3.820 1.00 0.00 H new ATOM 0 HD13 LEU A 52 107.373 4.322 2.669 1.00 0.00 H new ATOM 0 HD21 LEU A 52 109.596 4.900 4.721 1.00 0.00 H new ATOM 0 HD22 LEU A 52 108.991 6.100 3.555 1.00 0.00 H new ATOM 0 HD23 LEU A 52 108.983 6.469 5.296 1.00 0.00 H new ATOM 854 N ASN A 53 104.991 8.920 4.369 1.00 0.00 N ATOM 855 CA ASN A 53 104.687 10.194 3.728 1.00 0.00 C ATOM 856 C ASN A 53 104.951 11.350 4.686 1.00 0.00 C ATOM 857 O ASN A 53 105.389 12.422 4.276 1.00 0.00 O ATOM 858 CB ASN A 53 103.226 10.208 3.252 1.00 0.00 C ATOM 859 CG ASN A 53 102.415 11.371 3.802 1.00 0.00 C ATOM 860 OD1 ASN A 53 101.941 11.330 4.938 1.00 0.00 O ATOM 861 ND2 ASN A 53 102.250 12.414 2.996 1.00 0.00 N ATOM 0 H ASN A 53 104.201 8.278 4.423 1.00 0.00 H new ATOM 0 HA ASN A 53 105.337 10.315 2.862 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.208 10.247 2.163 1.00 0.00 H new ATOM 0 HB3 ASN A 53 102.749 9.273 3.545 1.00 0.00 H new ATOM 0 HD21 ASN A 53 101.713 13.222 3.311 1.00 0.00 H new ATOM 0 HD22 ASN A 53 102.660 12.407 2.062 1.00 0.00 H new ATOM 868 N ASP A 54 104.678 11.125 5.967 1.00 0.00 N ATOM 869 CA ASP A 54 104.890 12.151 6.978 1.00 0.00 C ATOM 870 C ASP A 54 106.355 12.570 7.017 1.00 0.00 C ATOM 871 O ASP A 54 106.670 13.759 7.049 1.00 0.00 O ATOM 872 CB ASP A 54 104.452 11.642 8.355 1.00 0.00 C ATOM 873 CG ASP A 54 103.749 12.709 9.172 1.00 0.00 C ATOM 874 OD1 ASP A 54 102.963 13.484 8.585 1.00 0.00 O ATOM 875 OD2 ASP A 54 103.983 12.771 10.397 1.00 0.00 O ATOM 0 H ASP A 54 104.311 10.244 6.327 1.00 0.00 H new ATOM 0 HA ASP A 54 104.286 13.020 6.716 1.00 0.00 H new ATOM 0 HB2 ASP A 54 103.786 10.788 8.228 1.00 0.00 H new ATOM 0 HB3 ASP A 54 105.325 11.287 8.902 1.00 0.00 H new ATOM 880 N ALA A 55 107.246 11.583 7.011 1.00 0.00 N ATOM 881 CA ALA A 55 108.682 11.850 7.046 1.00 0.00 C ATOM 882 C ALA A 55 109.241 12.139 5.651 1.00 0.00 C ATOM 883 O ALA A 55 110.290 12.767 5.515 1.00 0.00 O ATOM 884 CB ALA A 55 109.415 10.676 7.679 1.00 0.00 C ATOM 0 H ALA A 55 107.001 10.593 6.982 1.00 0.00 H new ATOM 0 HA ALA A 55 108.841 12.742 7.652 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.485 10.884 7.701 1.00 0.00 H new ATOM 0 HB2 ALA A 55 109.053 10.527 8.696 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.232 9.775 7.094 1.00 0.00 H new ATOM 890 N GLN A 56 108.545 11.671 4.619 1.00 0.00 N ATOM 891 CA GLN A 56 108.984 11.874 3.240 1.00 0.00 C ATOM 892 C GLN A 56 108.404 13.156 2.641 1.00 0.00 C ATOM 893 O GLN A 56 108.781 13.554 1.540 1.00 0.00 O ATOM 894 CB GLN A 56 108.580 10.676 2.372 1.00 0.00 C ATOM 895 CG GLN A 56 109.705 9.679 2.138 1.00 0.00 C ATOM 896 CD GLN A 56 109.685 9.097 0.736 1.00 0.00 C ATOM 897 OE1 GLN A 56 108.853 8.248 0.410 1.00 0.00 O ATOM 898 NE2 GLN A 56 110.605 9.552 -0.104 1.00 0.00 N ATOM 0 H GLN A 56 107.674 11.148 4.711 1.00 0.00 H new ATOM 0 HA GLN A 56 110.070 11.968 3.256 1.00 0.00 H new ATOM 0 HB2 GLN A 56 107.744 10.161 2.846 1.00 0.00 H new ATOM 0 HB3 GLN A 56 108.225 11.041 1.408 1.00 0.00 H new ATOM 0 HG2 GLN A 56 110.663 10.170 2.310 1.00 0.00 H new ATOM 0 HG3 GLN A 56 109.626 8.870 2.865 1.00 0.00 H new ATOM 0 HE21 GLN A 56 111.276 10.255 0.206 1.00 0.00 H new ATOM 0 HE22 GLN A 56 110.642 9.199 -1.060 1.00 0.00 H new ATOM 907 N ALA A 57 107.481 13.796 3.354 1.00 0.00 N ATOM 908 CA ALA A 57 106.860 15.021 2.861 1.00 0.00 C ATOM 909 C ALA A 57 106.889 16.134 3.902 1.00 0.00 C ATOM 910 O ALA A 57 105.921 16.332 4.635 1.00 0.00 O ATOM 911 CB ALA A 57 105.428 14.746 2.432 1.00 0.00 C ATOM 0 H ALA A 57 107.149 13.489 4.268 1.00 0.00 H new ATOM 0 HA ALA A 57 107.439 15.359 2.001 1.00 0.00 H new ATOM 0 HB1 ALA A 57 104.975 15.667 2.066 1.00 0.00 H new ATOM 0 HB2 ALA A 57 105.423 13.999 1.638 1.00 0.00 H new ATOM 0 HB3 ALA A 57 104.858 14.375 3.284 1.00 0.00 H new ATOM 917 N PRO A 58 107.996 16.889 3.973 1.00 0.00 N ATOM 918 CA PRO A 58 108.131 17.994 4.923 1.00 0.00 C ATOM 919 C PRO A 58 107.299 19.200 4.508 1.00 0.00 C ATOM 920 O PRO A 58 106.704 19.879 5.346 1.00 0.00 O ATOM 921 CB PRO A 58 109.622 18.321 4.867 1.00 0.00 C ATOM 922 CG PRO A 58 110.043 17.923 3.495 1.00 0.00 C ATOM 923 CD PRO A 58 109.196 16.733 3.128 1.00 0.00 C ATOM 0 HA PRO A 58 107.779 17.733 5.921 1.00 0.00 H new ATOM 0 HB2 PRO A 58 109.802 19.381 5.045 1.00 0.00 H new ATOM 0 HB3 PRO A 58 110.177 17.771 5.627 1.00 0.00 H new ATOM 0 HG2 PRO A 58 109.894 18.740 2.789 1.00 0.00 H new ATOM 0 HG3 PRO A 58 111.103 17.670 3.470 1.00 0.00 H new ATOM 0 HD2 PRO A 58 108.943 16.732 2.068 1.00 0.00 H new ATOM 0 HD3 PRO A 58 109.712 15.795 3.333 1.00 0.00 H new ATOM 931 N LYS A 59 107.263 19.457 3.207 1.00 0.00 N ATOM 932 CA LYS A 59 106.505 20.577 2.664 1.00 0.00 C ATOM 933 C LYS A 59 105.153 20.110 2.135 1.00 0.00 C ATOM 934 O LYS A 59 104.105 20.557 2.600 1.00 0.00 O ATOM 935 CB LYS A 59 107.296 21.254 1.545 1.00 0.00 C ATOM 936 CG LYS A 59 106.843 22.674 1.253 1.00 0.00 C ATOM 937 CD LYS A 59 107.391 23.654 2.279 1.00 0.00 C ATOM 938 CE LYS A 59 108.891 23.852 2.114 1.00 0.00 C ATOM 939 NZ LYS A 59 109.591 23.969 3.426 1.00 0.00 N ATOM 0 H LYS A 59 107.752 18.902 2.505 1.00 0.00 H new ATOM 0 HA LYS A 59 106.333 21.295 3.466 1.00 0.00 H new ATOM 0 HB2 LYS A 59 108.352 21.267 1.814 1.00 0.00 H new ATOM 0 HB3 LYS A 59 107.206 20.659 0.636 1.00 0.00 H new ATOM 0 HG2 LYS A 59 107.174 22.965 0.256 1.00 0.00 H new ATOM 0 HG3 LYS A 59 105.754 22.717 1.252 1.00 0.00 H new ATOM 0 HD2 LYS A 59 106.883 24.613 2.176 1.00 0.00 H new ATOM 0 HD3 LYS A 59 107.179 23.287 3.283 1.00 0.00 H new ATOM 0 HE2 LYS A 59 109.307 23.014 1.555 1.00 0.00 H new ATOM 0 HE3 LYS A 59 109.075 24.750 1.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 110.610 24.103 3.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 109.213 24.784 3.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 109.439 23.102 3.979 1.00 0.00 H new ATOM 953 N ALA A 60 105.187 19.208 1.160 1.00 0.00 N ATOM 954 CA ALA A 60 103.967 18.677 0.566 1.00 0.00 C ATOM 955 C ALA A 60 103.171 19.776 -0.130 1.00 0.00 C ATOM 956 O ALA A 60 102.651 20.666 0.576 1.00 0.00 O ATOM 957 CB ALA A 60 103.120 17.992 1.630 1.00 0.00 C ATOM 958 OXT ALA A 60 103.075 19.739 -1.374 1.00 0.00 O ATOM 0 H ALA A 60 106.048 18.829 0.764 1.00 0.00 H new ATOM 0 HA ALA A 60 104.246 17.941 -0.188 1.00 0.00 H new ATOM 0 HB1 ALA A 60 102.211 17.599 1.174 1.00 0.00 H new ATOM 0 HB2 ALA A 60 103.686 17.173 2.074 1.00 0.00 H new ATOM 0 HB3 ALA A 60 102.856 18.712 2.404 1.00 0.00 H new TER 964 ALA A 60