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 10 GLN : amide:sc= -2.96 K(o=-4.1,f=-4.9!) USER MOD Set 1.2: A 42 SER OG : rot -110:sc= -1.15 USER MOD Single : A 0 SER OG : rot 180:sc= 0 USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -3.03! C(o=-3!,f=-3.9!) USER MOD Single : A 5 LYS NZ :NH3+ 157:sc= -0.168 (180deg=-0.662) USER MOD Single : A 7 ASN : amide:sc= -0.0248 X(o=-0.025,f=-0.0053) USER MOD Single : A 8 LYS NZ :NH3+ -156:sc= -0.109 (180deg=-0.893) USER MOD Single : A -1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.13 X(o=-0.13,f=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -1.65! F(o=-2.7,f=-1.6!) USER MOD Single : A 24 ASN : amide:sc= -0.426 X(o=-0.43,f=-0.0087) USER MOD Single : A 27 GLN : amide:sc= -0.18 X(o=-0.18,f=-0.49) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.148 X(o=-0.15,f=-0.25) USER MOD Single : A 34 SER OG : rot 180:sc= -0.0532 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot -26:sc= 0.128 USER MOD Single : A 41 GLN : amide:sc= -0.422 X(o=-0.42,f=-0.093) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.067) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -107:sc= -0.158 (180deg=-1.04) USER MOD Single : A 53 ASN : amide:sc= -1.85 K(o=-1.9,f=-5.7!) USER MOD Single : A 56 GLN : amide:sc= -1.88 K(o=-1.9,f=-6.2!) USER MOD Single : A 59 LYS NZ :NH3+ 169:sc= 0.687 (180deg=0.609) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 94.871 -14.458 -2.681 1.00 0.00 N ATOM 2 CA GLY A -1 94.103 -15.205 -1.647 1.00 0.00 C ATOM 3 C GLY A -1 94.941 -15.537 -0.427 1.00 0.00 C ATOM 4 O GLY A -1 95.626 -14.671 0.115 1.00 0.00 O ATOM 0 H1 GLY A -1 94.254 -14.256 -3.493 1.00 0.00 H new ATOM 0 H2 GLY A -1 95.217 -13.564 -2.278 1.00 0.00 H new ATOM 0 H3 GLY A -1 95.679 -15.032 -2.995 1.00 0.00 H new ATOM 0 HA2 GLY A -1 93.241 -14.613 -1.341 1.00 0.00 H new ATOM 0 HA3 GLY A -1 93.718 -16.128 -2.081 1.00 0.00 H new ATOM 10 N SER A 0 94.883 -16.792 0.007 1.00 0.00 N ATOM 11 CA SER A 0 95.639 -17.239 1.175 1.00 0.00 C ATOM 12 C SER A 0 95.128 -16.561 2.443 1.00 0.00 C ATOM 13 O SER A 0 94.456 -17.188 3.263 1.00 0.00 O ATOM 14 CB SER A 0 97.132 -16.958 0.989 1.00 0.00 C ATOM 15 OG SER A 0 97.550 -17.271 -0.328 1.00 0.00 O ATOM 0 H SER A 0 94.320 -17.520 -0.433 1.00 0.00 H new ATOM 0 HA SER A 0 95.497 -18.315 1.279 1.00 0.00 H new ATOM 0 HB2 SER A 0 97.336 -15.908 1.199 1.00 0.00 H new ATOM 0 HB3 SER A 0 97.708 -17.544 1.705 1.00 0.00 H new ATOM 0 HG SER A 0 98.507 -17.081 -0.421 1.00 0.00 H new ATOM 21 N THR A 1 95.444 -15.280 2.599 1.00 0.00 N ATOM 22 CA THR A 1 95.009 -14.522 3.767 1.00 0.00 C ATOM 23 C THR A 1 94.095 -13.368 3.359 1.00 0.00 C ATOM 24 O THR A 1 93.836 -12.462 4.151 1.00 0.00 O ATOM 25 CB THR A 1 96.219 -13.980 4.531 1.00 0.00 C ATOM 26 OG1 THR A 1 97.052 -13.219 3.675 1.00 0.00 O ATOM 27 CG2 THR A 1 97.069 -15.066 5.156 1.00 0.00 C ATOM 0 H THR A 1 96.000 -14.745 1.932 1.00 0.00 H new ATOM 0 HA THR A 1 94.449 -15.195 4.416 1.00 0.00 H new ATOM 0 HB THR A 1 95.805 -13.363 5.329 1.00 0.00 H new ATOM 0 HG1 THR A 1 97.819 -12.880 4.182 1.00 0.00 H new ATOM 0 HG21 THR A 1 97.909 -14.613 5.682 1.00 0.00 H new ATOM 0 HG22 THR A 1 96.467 -15.639 5.861 1.00 0.00 H new ATOM 0 HG23 THR A 1 97.444 -15.729 4.376 1.00 0.00 H new ATOM 35 N ALA A 2 93.613 -13.405 2.119 1.00 0.00 N ATOM 36 CA ALA A 2 92.735 -12.363 1.606 1.00 0.00 C ATOM 37 C ALA A 2 91.270 -12.805 1.650 1.00 0.00 C ATOM 38 O ALA A 2 90.907 -13.652 2.463 1.00 0.00 O ATOM 39 CB ALA A 2 93.149 -11.990 0.188 1.00 0.00 C ATOM 0 H ALA A 2 93.818 -14.148 1.451 1.00 0.00 H new ATOM 0 HA ALA A 2 92.830 -11.483 2.243 1.00 0.00 H new ATOM 0 HB1 ALA A 2 92.488 -11.210 -0.191 1.00 0.00 H new ATOM 0 HB2 ALA A 2 94.176 -11.625 0.193 1.00 0.00 H new ATOM 0 HB3 ALA A 2 93.079 -12.868 -0.454 1.00 0.00 H new ATOM 45 N ASP A 3 90.447 -12.206 0.774 1.00 0.00 N ATOM 46 CA ASP A 3 89.005 -12.487 0.669 1.00 0.00 C ATOM 47 C ASP A 3 88.205 -11.259 1.089 1.00 0.00 C ATOM 48 O ASP A 3 87.206 -11.362 1.802 1.00 0.00 O ATOM 49 CB ASP A 3 88.571 -13.702 1.500 1.00 0.00 C ATOM 50 CG ASP A 3 89.158 -15.000 0.977 1.00 0.00 C ATOM 51 OD1 ASP A 3 90.216 -14.950 0.315 1.00 0.00 O ATOM 52 OD2 ASP A 3 88.559 -16.066 1.230 1.00 0.00 O ATOM 0 H ASP A 3 90.769 -11.503 0.109 1.00 0.00 H new ATOM 0 HA ASP A 3 88.803 -12.727 -0.375 1.00 0.00 H new ATOM 0 HB2 ASP A 3 88.878 -13.559 2.536 1.00 0.00 H new ATOM 0 HB3 ASP A 3 87.483 -13.771 1.497 1.00 0.00 H new ATOM 57 N ASN A 4 88.660 -10.099 0.626 1.00 0.00 N ATOM 58 CA ASN A 4 88.014 -8.824 0.924 1.00 0.00 C ATOM 59 C ASN A 4 88.482 -7.766 -0.063 1.00 0.00 C ATOM 60 O ASN A 4 89.497 -7.945 -0.736 1.00 0.00 O ATOM 61 CB ASN A 4 88.346 -8.358 2.345 1.00 0.00 C ATOM 62 CG ASN A 4 88.020 -9.397 3.400 1.00 0.00 C ATOM 63 OD1 ASN A 4 88.817 -10.294 3.672 1.00 0.00 O ATOM 64 ND2 ASN A 4 86.841 -9.279 4.001 1.00 0.00 N ATOM 0 H ASN A 4 89.486 -10.016 0.034 1.00 0.00 H new ATOM 0 HA ASN A 4 86.936 -8.965 0.841 1.00 0.00 H new ATOM 0 HB2 ASN A 4 89.406 -8.110 2.402 1.00 0.00 H new ATOM 0 HB3 ASN A 4 87.793 -7.444 2.560 1.00 0.00 H new ATOM 0 HD21 ASN A 4 86.566 -9.948 4.720 1.00 0.00 H new ATOM 0 HD22 ASN A 4 86.211 -8.519 3.744 1.00 0.00 H new ATOM 71 N LYS A 5 87.763 -6.651 -0.133 1.00 0.00 N ATOM 72 CA LYS A 5 88.137 -5.577 -1.014 1.00 0.00 C ATOM 73 C LYS A 5 88.457 -4.342 -0.178 1.00 0.00 C ATOM 74 O LYS A 5 89.280 -4.409 0.736 1.00 0.00 O ATOM 75 CB LYS A 5 87.017 -5.309 -2.027 1.00 0.00 C ATOM 76 CG LYS A 5 86.700 -6.507 -2.910 1.00 0.00 C ATOM 77 CD LYS A 5 85.201 -6.715 -3.057 1.00 0.00 C ATOM 78 CE LYS A 5 84.601 -5.757 -4.074 1.00 0.00 C ATOM 79 NZ LYS A 5 85.172 -5.961 -5.434 1.00 0.00 N ATOM 0 H LYS A 5 86.920 -6.478 0.414 1.00 0.00 H new ATOM 0 HA LYS A 5 89.026 -5.848 -1.584 1.00 0.00 H new ATOM 0 HB2 LYS A 5 86.115 -5.014 -1.491 1.00 0.00 H new ATOM 0 HB3 LYS A 5 87.302 -4.467 -2.658 1.00 0.00 H new ATOM 0 HG2 LYS A 5 87.146 -6.362 -3.894 1.00 0.00 H new ATOM 0 HG3 LYS A 5 87.152 -7.403 -2.484 1.00 0.00 H new ATOM 0 HD2 LYS A 5 85.004 -7.742 -3.363 1.00 0.00 H new ATOM 0 HD3 LYS A 5 84.717 -6.572 -2.091 1.00 0.00 H new ATOM 0 HE2 LYS A 5 83.520 -5.895 -4.110 1.00 0.00 H new ATOM 0 HE3 LYS A 5 84.780 -4.730 -3.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 84.507 -5.601 -6.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 86.074 -5.449 -5.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 85.335 -6.976 -5.594 1.00 0.00 H new ATOM 93 N PHE A 6 87.832 -3.220 -0.491 1.00 0.00 N ATOM 94 CA PHE A 6 88.083 -1.981 0.233 1.00 0.00 C ATOM 95 C PHE A 6 86.916 -1.006 0.088 1.00 0.00 C ATOM 96 O PHE A 6 86.954 -0.111 -0.749 1.00 0.00 O ATOM 97 CB PHE A 6 89.377 -1.331 -0.280 1.00 0.00 C ATOM 98 CG PHE A 6 90.563 -2.255 -0.226 1.00 0.00 C ATOM 99 CD1 PHE A 6 90.808 -3.160 -1.248 1.00 0.00 C ATOM 100 CD2 PHE A 6 91.408 -2.244 0.866 1.00 0.00 C ATOM 101 CE1 PHE A 6 91.880 -4.031 -1.177 1.00 0.00 C ATOM 102 CE2 PHE A 6 92.472 -3.114 0.947 1.00 0.00 C ATOM 103 CZ PHE A 6 92.712 -4.009 -0.075 1.00 0.00 C ATOM 0 H PHE A 6 87.146 -3.139 -1.242 1.00 0.00 H new ATOM 0 HA PHE A 6 88.190 -2.222 1.291 1.00 0.00 H new ATOM 0 HB2 PHE A 6 89.228 -1.001 -1.308 1.00 0.00 H new ATOM 0 HB3 PHE A 6 89.590 -0.441 0.313 1.00 0.00 H new ATOM 0 HD1 PHE A 6 90.155 -3.185 -2.108 1.00 0.00 H new ATOM 0 HD2 PHE A 6 91.232 -1.543 1.668 1.00 0.00 H new ATOM 0 HE1 PHE A 6 92.066 -4.727 -1.982 1.00 0.00 H new ATOM 0 HE2 PHE A 6 93.119 -3.096 1.811 1.00 0.00 H new ATOM 0 HZ PHE A 6 93.548 -4.690 -0.013 1.00 0.00 H new ATOM 113 N ASN A 7 85.866 -1.211 0.883 1.00 0.00 N ATOM 114 CA ASN A 7 84.672 -0.364 0.828 1.00 0.00 C ATOM 115 C ASN A 7 85.011 1.125 1.034 1.00 0.00 C ATOM 116 O ASN A 7 85.963 1.630 0.455 1.00 0.00 O ATOM 117 CB ASN A 7 83.644 -0.846 1.857 1.00 0.00 C ATOM 118 CG ASN A 7 83.187 -2.267 1.592 1.00 0.00 C ATOM 119 OD1 ASN A 7 83.322 -3.144 2.445 1.00 0.00 O ATOM 120 ND2 ASN A 7 82.642 -2.499 0.403 1.00 0.00 N ATOM 0 H ASN A 7 85.817 -1.959 1.575 1.00 0.00 H new ATOM 0 HA ASN A 7 84.241 -0.451 -0.169 1.00 0.00 H new ATOM 0 HB2 ASN A 7 84.077 -0.786 2.855 1.00 0.00 H new ATOM 0 HB3 ASN A 7 82.781 -0.181 1.844 1.00 0.00 H new ATOM 0 HD21 ASN A 7 82.315 -3.436 0.166 1.00 0.00 H new ATOM 0 HD22 ASN A 7 82.551 -1.741 -0.273 1.00 0.00 H new ATOM 127 N LYS A 8 84.215 1.840 1.830 1.00 0.00 N ATOM 128 CA LYS A 8 84.447 3.271 2.048 1.00 0.00 C ATOM 129 C LYS A 8 85.637 3.539 2.971 1.00 0.00 C ATOM 130 O LYS A 8 86.600 4.201 2.580 1.00 0.00 O ATOM 131 CB LYS A 8 83.196 3.945 2.633 1.00 0.00 C ATOM 132 CG LYS A 8 81.893 3.214 2.344 1.00 0.00 C ATOM 133 CD LYS A 8 80.687 4.073 2.683 1.00 0.00 C ATOM 134 CE LYS A 8 80.207 4.852 1.470 1.00 0.00 C ATOM 135 NZ LYS A 8 80.985 6.105 1.272 1.00 0.00 N ATOM 0 H LYS A 8 83.412 1.458 2.330 1.00 0.00 H new ATOM 0 HA LYS A 8 84.675 3.695 1.070 1.00 0.00 H new ATOM 0 HB2 LYS A 8 83.317 4.033 3.713 1.00 0.00 H new ATOM 0 HB3 LYS A 8 83.125 4.958 2.237 1.00 0.00 H new ATOM 0 HG2 LYS A 8 81.857 2.934 1.291 1.00 0.00 H new ATOM 0 HG3 LYS A 8 81.857 2.290 2.921 1.00 0.00 H new ATOM 0 HD2 LYS A 8 79.880 3.441 3.055 1.00 0.00 H new ATOM 0 HD3 LYS A 8 80.945 4.766 3.484 1.00 0.00 H new ATOM 0 HE2 LYS A 8 80.292 4.228 0.581 1.00 0.00 H new ATOM 0 HE3 LYS A 8 79.151 5.095 1.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 80.414 6.787 0.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 81.228 6.513 2.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 81.857 5.893 0.747 1.00 0.00 H new ATOM 149 N GLU A 9 85.550 3.052 4.203 1.00 0.00 N ATOM 150 CA GLU A 9 86.600 3.268 5.197 1.00 0.00 C ATOM 151 C GLU A 9 87.918 2.590 4.822 1.00 0.00 C ATOM 152 O GLU A 9 88.994 3.101 5.132 1.00 0.00 O ATOM 153 CB GLU A 9 86.133 2.761 6.564 1.00 0.00 C ATOM 154 CG GLU A 9 85.593 1.339 6.535 1.00 0.00 C ATOM 155 CD GLU A 9 84.227 1.218 7.183 1.00 0.00 C ATOM 156 OE1 GLU A 9 84.165 1.138 8.428 1.00 0.00 O ATOM 157 OE2 GLU A 9 83.219 1.201 6.445 1.00 0.00 O ATOM 0 H GLU A 9 84.760 2.502 4.541 1.00 0.00 H new ATOM 0 HA GLU A 9 86.788 4.341 5.235 1.00 0.00 H new ATOM 0 HB2 GLU A 9 86.967 2.810 7.264 1.00 0.00 H new ATOM 0 HB3 GLU A 9 85.358 3.427 6.944 1.00 0.00 H new ATOM 0 HG2 GLU A 9 85.531 0.999 5.501 1.00 0.00 H new ATOM 0 HG3 GLU A 9 86.293 0.678 7.047 1.00 0.00 H new ATOM 164 N GLN A 10 87.832 1.431 4.185 1.00 0.00 N ATOM 165 CA GLN A 10 89.025 0.677 3.805 1.00 0.00 C ATOM 166 C GLN A 10 89.687 1.222 2.530 1.00 0.00 C ATOM 167 O GLN A 10 90.914 1.341 2.460 1.00 0.00 O ATOM 168 CB GLN A 10 88.661 -0.803 3.633 1.00 0.00 C ATOM 169 CG GLN A 10 89.863 -1.723 3.487 1.00 0.00 C ATOM 170 CD GLN A 10 90.066 -2.641 4.680 1.00 0.00 C ATOM 171 OE1 GLN A 10 89.324 -2.578 5.660 1.00 0.00 O ATOM 172 NE2 GLN A 10 91.080 -3.502 4.599 1.00 0.00 N ATOM 0 H GLN A 10 86.951 0.990 3.919 1.00 0.00 H new ATOM 0 HA GLN A 10 89.756 0.788 4.606 1.00 0.00 H new ATOM 0 HB2 GLN A 10 88.073 -1.124 4.493 1.00 0.00 H new ATOM 0 HB3 GLN A 10 88.025 -0.910 2.754 1.00 0.00 H new ATOM 0 HG2 GLN A 10 89.742 -2.328 2.588 1.00 0.00 H new ATOM 0 HG3 GLN A 10 90.759 -1.119 3.346 1.00 0.00 H new ATOM 0 HE21 GLN A 10 91.669 -3.519 3.767 1.00 0.00 H new ATOM 0 HE22 GLN A 10 91.267 -4.144 5.369 1.00 0.00 H new ATOM 181 N GLN A 11 88.877 1.570 1.532 1.00 0.00 N ATOM 182 CA GLN A 11 89.401 2.105 0.273 1.00 0.00 C ATOM 183 C GLN A 11 90.190 3.383 0.490 1.00 0.00 C ATOM 184 O GLN A 11 91.059 3.726 -0.315 1.00 0.00 O ATOM 185 CB GLN A 11 88.279 2.375 -0.728 1.00 0.00 C ATOM 186 CG GLN A 11 88.724 2.274 -2.177 1.00 0.00 C ATOM 187 CD GLN A 11 88.312 3.479 -3.001 1.00 0.00 C ATOM 188 OE1 GLN A 11 87.389 3.404 -3.811 1.00 0.00 O ATOM 189 NE2 GLN A 11 88.998 4.597 -2.797 1.00 0.00 N ATOM 0 H GLN A 11 87.861 1.492 1.568 1.00 0.00 H new ATOM 0 HA GLN A 11 90.068 1.343 -0.132 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.469 1.666 -0.554 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.875 3.371 -0.549 1.00 0.00 H new ATOM 0 HG2 GLN A 11 89.808 2.168 -2.213 1.00 0.00 H new ATOM 0 HG3 GLN A 11 88.300 1.373 -2.621 1.00 0.00 H new ATOM 0 HE21 GLN A 11 89.756 4.613 -2.115 1.00 0.00 H new ATOM 0 HE22 GLN A 11 88.767 5.440 -3.323 1.00 0.00 H new ATOM 198 N ASN A 12 89.883 4.098 1.568 1.00 0.00 N ATOM 199 CA ASN A 12 90.564 5.352 1.849 1.00 0.00 C ATOM 200 C ASN A 12 92.068 5.149 1.789 1.00 0.00 C ATOM 201 O ASN A 12 92.801 6.027 1.335 1.00 0.00 O ATOM 202 CB ASN A 12 90.159 5.883 3.227 1.00 0.00 C ATOM 203 CG ASN A 12 89.827 7.362 3.202 1.00 0.00 C ATOM 204 OD1 ASN A 12 88.660 7.747 3.123 1.00 0.00 O ATOM 205 ND2 ASN A 12 90.855 8.200 3.268 1.00 0.00 N ATOM 0 H ASN A 12 89.175 3.833 2.253 1.00 0.00 H new ATOM 0 HA ASN A 12 90.273 6.085 1.096 1.00 0.00 H new ATOM 0 HB2 ASN A 12 89.295 5.326 3.589 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.970 5.707 3.934 1.00 0.00 H new ATOM 0 HD21 ASN A 12 90.694 9.207 3.254 1.00 0.00 H new ATOM 0 HD22 ASN A 12 91.806 7.837 3.333 1.00 0.00 H new ATOM 212 N ALA A 13 92.528 3.983 2.227 1.00 0.00 N ATOM 213 CA ALA A 13 93.950 3.687 2.189 1.00 0.00 C ATOM 214 C ALA A 13 94.483 3.819 0.765 1.00 0.00 C ATOM 215 O ALA A 13 95.516 4.434 0.532 1.00 0.00 O ATOM 216 CB ALA A 13 94.215 2.289 2.727 1.00 0.00 C ATOM 0 H ALA A 13 91.944 3.238 2.607 1.00 0.00 H new ATOM 0 HA ALA A 13 94.471 4.406 2.822 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.285 2.082 2.692 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.866 2.224 3.758 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.684 1.558 2.117 1.00 0.00 H new ATOM 222 N PHE A 14 93.771 3.230 -0.186 1.00 0.00 N ATOM 223 CA PHE A 14 94.174 3.266 -1.590 1.00 0.00 C ATOM 224 C PHE A 14 94.350 4.688 -2.096 1.00 0.00 C ATOM 225 O PHE A 14 95.408 5.058 -2.599 1.00 0.00 O ATOM 226 CB PHE A 14 93.095 2.580 -2.428 1.00 0.00 C ATOM 227 CG PHE A 14 93.299 2.679 -3.916 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.431 2.155 -4.518 1.00 0.00 C ATOM 229 CD2 PHE A 14 92.349 3.299 -4.711 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.611 2.249 -5.886 1.00 0.00 C ATOM 231 CE2 PHE A 14 92.523 3.395 -6.078 1.00 0.00 C ATOM 232 CZ PHE A 14 93.655 2.870 -6.667 1.00 0.00 C ATOM 0 H PHE A 14 92.906 2.718 -0.012 1.00 0.00 H new ATOM 0 HA PHE A 14 95.132 2.754 -1.678 1.00 0.00 H new ATOM 0 HB2 PHE A 14 93.052 1.527 -2.150 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.128 3.015 -2.177 1.00 0.00 H new ATOM 0 HD1 PHE A 14 95.181 1.668 -3.913 1.00 0.00 H new ATOM 0 HD2 PHE A 14 91.461 3.713 -4.256 1.00 0.00 H new ATOM 0 HE1 PHE A 14 95.498 1.837 -6.344 1.00 0.00 H new ATOM 0 HE2 PHE A 14 91.774 3.881 -6.685 1.00 0.00 H new ATOM 0 HZ PHE A 14 93.793 2.944 -7.736 1.00 0.00 H new ATOM 242 N TRP A 15 93.294 5.468 -1.978 1.00 0.00 N ATOM 243 CA TRP A 15 93.305 6.852 -2.447 1.00 0.00 C ATOM 244 C TRP A 15 94.377 7.686 -1.755 1.00 0.00 C ATOM 245 O TRP A 15 95.112 8.425 -2.410 1.00 0.00 O ATOM 246 CB TRP A 15 91.938 7.492 -2.243 1.00 0.00 C ATOM 247 CG TRP A 15 91.134 7.577 -3.501 1.00 0.00 C ATOM 248 CD1 TRP A 15 91.032 6.627 -4.476 1.00 0.00 C ATOM 249 CD2 TRP A 15 90.325 8.677 -3.924 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.199 7.067 -5.476 1.00 0.00 N ATOM 251 CE2 TRP A 15 89.752 8.324 -5.161 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.026 9.926 -3.374 1.00 0.00 C ATOM 253 CZ2 TRP A 15 88.897 9.176 -5.856 1.00 0.00 C ATOM 254 CZ3 TRP A 15 89.178 10.772 -4.065 1.00 0.00 C ATOM 255 CH2 TRP A 15 88.621 10.393 -5.294 1.00 0.00 C ATOM 0 H TRP A 15 92.412 5.172 -1.561 1.00 0.00 H new ATOM 0 HA TRP A 15 93.541 6.828 -3.511 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.382 6.918 -1.502 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.070 8.494 -1.836 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.533 5.670 -4.463 1.00 0.00 H new ATOM 0 HE1 TRP A 15 89.953 6.543 -6.316 1.00 0.00 H new ATOM 0 HE3 TRP A 15 90.449 10.225 -2.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 88.468 8.887 -6.804 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 88.941 11.741 -3.651 1.00 0.00 H new ATOM 0 HH2 TRP A 15 87.960 11.075 -5.808 1.00 0.00 H new ATOM 266 N GLU A 16 94.472 7.565 -0.435 1.00 0.00 N ATOM 267 CA GLU A 16 95.485 8.335 0.276 1.00 0.00 C ATOM 268 C GLU A 16 96.859 7.852 -0.189 1.00 0.00 C ATOM 269 O GLU A 16 97.695 8.648 -0.617 1.00 0.00 O ATOM 270 CB GLU A 16 95.318 8.246 1.803 1.00 0.00 C ATOM 271 CG GLU A 16 95.662 6.900 2.418 1.00 0.00 C ATOM 272 CD GLU A 16 97.144 6.748 2.713 1.00 0.00 C ATOM 273 OE1 GLU A 16 97.929 7.618 2.281 1.00 0.00 O ATOM 274 OE2 GLU A 16 97.518 5.761 3.380 1.00 0.00 O ATOM 0 H GLU A 16 93.885 6.966 0.145 1.00 0.00 H new ATOM 0 HA GLU A 16 95.373 9.393 0.041 1.00 0.00 H new ATOM 0 HB2 GLU A 16 95.945 9.009 2.265 1.00 0.00 H new ATOM 0 HB3 GLU A 16 94.285 8.488 2.053 1.00 0.00 H new ATOM 0 HG2 GLU A 16 95.098 6.773 3.342 1.00 0.00 H new ATOM 0 HG3 GLU A 16 95.348 6.106 1.741 1.00 0.00 H new ATOM 281 N ILE A 17 97.075 6.541 -0.114 1.00 0.00 N ATOM 282 CA ILE A 17 98.332 5.933 -0.539 1.00 0.00 C ATOM 283 C ILE A 17 98.706 6.385 -1.950 1.00 0.00 C ATOM 284 O ILE A 17 99.869 6.660 -2.233 1.00 0.00 O ATOM 285 CB ILE A 17 98.235 4.391 -0.531 1.00 0.00 C ATOM 286 CG1 ILE A 17 97.925 3.875 0.884 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.508 3.760 -1.090 1.00 0.00 C ATOM 288 CD1 ILE A 17 99.120 3.356 1.653 1.00 0.00 C ATOM 0 H ILE A 17 96.389 5.875 0.240 1.00 0.00 H new ATOM 0 HA ILE A 17 99.097 6.255 0.167 1.00 0.00 H new ATOM 0 HB ILE A 17 97.412 4.096 -1.181 1.00 0.00 H new ATOM 0 HG12 ILE A 17 97.467 4.682 1.456 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.186 3.077 0.809 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.414 2.674 -1.073 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.660 4.095 -2.116 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.361 4.060 -0.480 1.00 0.00 H new ATOM 0 HD11 ILE A 17 98.799 3.015 2.637 1.00 0.00 H new ATOM 0 HD12 ILE A 17 99.569 2.524 1.110 1.00 0.00 H new ATOM 0 HD13 ILE A 17 99.854 4.154 1.767 1.00 0.00 H new ATOM 300 N LEU A 18 97.711 6.424 -2.833 1.00 0.00 N ATOM 301 CA LEU A 18 97.922 6.806 -4.228 1.00 0.00 C ATOM 302 C LEU A 18 98.279 8.279 -4.371 1.00 0.00 C ATOM 303 O LEU A 18 99.218 8.632 -5.085 1.00 0.00 O ATOM 304 CB LEU A 18 96.664 6.496 -5.051 1.00 0.00 C ATOM 305 CG LEU A 18 96.726 5.216 -5.886 1.00 0.00 C ATOM 306 CD1 LEU A 18 97.867 5.285 -6.889 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.876 4.002 -4.984 1.00 0.00 C ATOM 0 H LEU A 18 96.744 6.194 -2.605 1.00 0.00 H new ATOM 0 HA LEU A 18 98.764 6.224 -4.602 1.00 0.00 H new ATOM 0 HB2 LEU A 18 95.814 6.426 -4.372 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.471 7.336 -5.718 1.00 0.00 H new ATOM 0 HG LEU A 18 95.792 5.120 -6.440 1.00 0.00 H new ATOM 0 HD11 LEU A 18 97.894 4.365 -7.473 1.00 0.00 H new ATOM 0 HD12 LEU A 18 97.715 6.134 -7.556 1.00 0.00 H new ATOM 0 HD13 LEU A 18 98.811 5.406 -6.358 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.919 3.099 -5.593 1.00 0.00 H new ATOM 0 HD22 LEU A 18 97.794 4.091 -4.403 1.00 0.00 H new ATOM 0 HD23 LEU A 18 96.023 3.943 -4.308 1.00 0.00 H new ATOM 319 N HIS A 19 97.531 9.139 -3.698 1.00 0.00 N ATOM 320 CA HIS A 19 97.788 10.566 -3.766 1.00 0.00 C ATOM 321 C HIS A 19 99.156 10.881 -3.177 1.00 0.00 C ATOM 322 O HIS A 19 99.998 11.493 -3.834 1.00 0.00 O ATOM 323 CB HIS A 19 96.700 11.338 -3.017 1.00 0.00 C ATOM 324 CG HIS A 19 95.690 11.977 -3.918 1.00 0.00 C ATOM 325 ND1 HIS A 19 94.331 11.827 -3.749 1.00 0.00 N ATOM 326 CD2 HIS A 19 95.847 12.773 -5.002 1.00 0.00 C ATOM 327 CE1 HIS A 19 93.694 12.501 -4.689 1.00 0.00 C ATOM 328 NE2 HIS A 19 94.591 13.085 -5.462 1.00 0.00 N ATOM 0 H HIS A 19 96.746 8.875 -3.102 1.00 0.00 H new ATOM 0 HA HIS A 19 97.776 10.874 -4.812 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.188 10.659 -2.335 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.169 12.109 -2.406 1.00 0.00 H new ATOM 0 HD2 HIS A 19 96.785 13.101 -5.426 1.00 0.00 H new ATOM 0 HE1 HIS A 19 92.622 12.564 -4.806 1.00 0.00 H new ATOM 0 HE2 HIS A 19 94.385 13.673 -6.270 1.00 0.00 H new ATOM 337 N LEU A 20 99.351 10.458 -1.924 1.00 0.00 N ATOM 338 CA LEU A 20 100.597 10.674 -1.181 1.00 0.00 C ATOM 339 C LEU A 20 101.512 11.717 -1.840 1.00 0.00 C ATOM 340 O LEU A 20 102.683 11.446 -2.158 1.00 0.00 O ATOM 341 CB LEU A 20 101.335 9.351 -0.981 1.00 0.00 C ATOM 342 CG LEU A 20 100.961 8.596 0.297 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.785 7.327 0.434 1.00 0.00 C ATOM 344 CD2 LEU A 20 101.150 9.484 1.516 1.00 0.00 C ATOM 0 H LEU A 20 98.643 9.952 -1.392 1.00 0.00 H new ATOM 0 HA LEU A 20 100.320 11.078 -0.207 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.137 8.707 -1.838 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.407 9.547 -0.970 1.00 0.00 H new ATOM 0 HG LEU A 20 99.910 8.316 0.231 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.502 6.807 1.349 1.00 0.00 H new ATOM 0 HD12 LEU A 20 101.601 6.679 -0.423 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.844 7.583 0.474 1.00 0.00 H new ATOM 0 HD21 LEU A 20 100.879 8.930 2.415 1.00 0.00 H new ATOM 0 HD22 LEU A 20 102.193 9.795 1.582 1.00 0.00 H new ATOM 0 HD23 LEU A 20 100.514 10.365 1.427 1.00 0.00 H new ATOM 356 N PRO A 21 101.009 12.952 -2.012 1.00 0.00 N ATOM 357 CA PRO A 21 101.798 14.028 -2.591 1.00 0.00 C ATOM 358 C PRO A 21 102.927 14.375 -1.650 1.00 0.00 C ATOM 359 O PRO A 21 102.758 15.216 -0.769 1.00 0.00 O ATOM 360 CB PRO A 21 100.812 15.200 -2.721 1.00 0.00 C ATOM 361 CG PRO A 21 99.460 14.612 -2.486 1.00 0.00 C ATOM 362 CD PRO A 21 99.674 13.414 -1.608 1.00 0.00 C ATOM 0 HA PRO A 21 102.245 13.769 -3.551 1.00 0.00 H new ATOM 0 HB2 PRO A 21 101.032 15.981 -1.993 1.00 0.00 H new ATOM 0 HB3 PRO A 21 100.875 15.658 -3.708 1.00 0.00 H new ATOM 0 HG2 PRO A 21 98.799 15.334 -2.006 1.00 0.00 H new ATOM 0 HG3 PRO A 21 98.990 14.326 -3.427 1.00 0.00 H new ATOM 0 HD2 PRO A 21 99.639 13.676 -0.550 1.00 0.00 H new ATOM 0 HD3 PRO A 21 98.914 12.650 -1.773 1.00 0.00 H new ATOM 370 N ASN A 22 104.078 13.727 -1.853 1.00 0.00 N ATOM 371 CA ASN A 22 105.274 13.957 -1.017 1.00 0.00 C ATOM 372 C ASN A 22 105.958 12.647 -0.638 1.00 0.00 C ATOM 373 O ASN A 22 106.844 12.632 0.217 1.00 0.00 O ATOM 374 CB ASN A 22 104.936 14.704 0.278 1.00 0.00 C ATOM 375 CG ASN A 22 105.122 16.202 0.151 1.00 0.00 C ATOM 376 OD1 ASN A 22 106.333 16.615 -0.201 1.00 0.00 O flip ATOM 377 ND2 ASN A 22 104.190 16.977 0.364 1.00 0.00 N flip ATOM 0 H ASN A 22 104.213 13.035 -2.590 1.00 0.00 H new ATOM 0 HA ASN A 22 105.945 14.564 -1.625 1.00 0.00 H new ATOM 0 HB2 ASN A 22 103.904 14.492 0.557 1.00 0.00 H new ATOM 0 HB3 ASN A 22 105.567 14.330 1.084 1.00 0.00 H new ATOM 0 HD21 ASN A 22 103.276 16.613 0.633 1.00 0.00 H new ATOM 0 HD22 ASN A 22 104.332 17.983 0.272 1.00 0.00 H new ATOM 384 N LEU A 23 105.566 11.558 -1.278 1.00 0.00 N ATOM 385 CA LEU A 23 106.169 10.266 -0.997 1.00 0.00 C ATOM 386 C LEU A 23 106.691 9.649 -2.280 1.00 0.00 C ATOM 387 O LEU A 23 106.171 9.925 -3.361 1.00 0.00 O ATOM 388 CB LEU A 23 105.148 9.338 -0.339 1.00 0.00 C ATOM 389 CG LEU A 23 105.616 7.896 -0.129 1.00 0.00 C ATOM 390 CD1 LEU A 23 105.218 7.395 1.252 1.00 0.00 C ATOM 391 CD2 LEU A 23 105.046 6.994 -1.214 1.00 0.00 C ATOM 0 H LEU A 23 104.837 11.542 -1.992 1.00 0.00 H new ATOM 0 HA LEU A 23 107.003 10.407 -0.309 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.871 9.757 0.628 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.246 9.325 -0.951 1.00 0.00 H new ATOM 0 HG LEU A 23 106.704 7.873 -0.195 1.00 0.00 H new ATOM 0 HD11 LEU A 23 105.561 6.368 1.379 1.00 0.00 H new ATOM 0 HD12 LEU A 23 105.674 8.027 2.014 1.00 0.00 H new ATOM 0 HD13 LEU A 23 104.133 7.431 1.353 1.00 0.00 H new ATOM 0 HD21 LEU A 23 105.387 5.971 -1.053 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.957 7.024 -1.177 1.00 0.00 H new ATOM 0 HD23 LEU A 23 105.386 7.340 -2.190 1.00 0.00 H new ATOM 403 N ASN A 24 107.691 8.785 -2.165 1.00 0.00 N ATOM 404 CA ASN A 24 108.224 8.118 -3.340 1.00 0.00 C ATOM 405 C ASN A 24 107.084 7.376 -4.018 1.00 0.00 C ATOM 406 O ASN A 24 106.598 6.376 -3.497 1.00 0.00 O ATOM 407 CB ASN A 24 109.344 7.147 -2.953 1.00 0.00 C ATOM 408 CG ASN A 24 110.689 7.555 -3.524 1.00 0.00 C ATOM 409 OD1 ASN A 24 111.613 7.894 -2.784 1.00 0.00 O ATOM 410 ND2 ASN A 24 110.805 7.525 -4.846 1.00 0.00 N ATOM 0 H ASN A 24 108.142 8.534 -1.285 1.00 0.00 H new ATOM 0 HA ASN A 24 108.652 8.853 -4.022 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.415 7.094 -1.867 1.00 0.00 H new ATOM 0 HB3 ASN A 24 109.091 6.147 -3.305 1.00 0.00 H new ATOM 0 HD21 ASN A 24 111.686 7.789 -5.287 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.013 7.237 -5.421 1.00 0.00 H new ATOM 417 N GLU A 25 106.629 7.871 -5.163 1.00 0.00 N ATOM 418 CA GLU A 25 105.523 7.244 -5.867 1.00 0.00 C ATOM 419 C GLU A 25 105.811 5.765 -6.139 1.00 0.00 C ATOM 420 O GLU A 25 104.892 4.962 -6.293 1.00 0.00 O ATOM 421 CB GLU A 25 105.233 8.022 -7.151 1.00 0.00 C ATOM 422 CG GLU A 25 106.337 7.928 -8.192 1.00 0.00 C ATOM 423 CD GLU A 25 106.316 6.616 -8.952 1.00 0.00 C ATOM 424 OE1 GLU A 25 105.310 6.343 -9.640 1.00 0.00 O ATOM 425 OE2 GLU A 25 107.307 5.861 -8.860 1.00 0.00 O ATOM 0 H GLU A 25 107.008 8.700 -5.620 1.00 0.00 H new ATOM 0 HA GLU A 25 104.631 7.274 -5.241 1.00 0.00 H new ATOM 0 HB2 GLU A 25 104.305 7.652 -7.586 1.00 0.00 H new ATOM 0 HB3 GLU A 25 105.072 9.070 -6.900 1.00 0.00 H new ATOM 0 HG2 GLU A 25 106.237 8.753 -8.897 1.00 0.00 H new ATOM 0 HG3 GLU A 25 107.304 8.043 -7.702 1.00 0.00 H new ATOM 432 N GLU A 26 107.089 5.403 -6.140 1.00 0.00 N ATOM 433 CA GLU A 26 107.487 4.012 -6.321 1.00 0.00 C ATOM 434 C GLU A 26 107.123 3.232 -5.057 1.00 0.00 C ATOM 435 O GLU A 26 106.768 2.046 -5.101 1.00 0.00 O ATOM 436 CB GLU A 26 108.990 3.908 -6.601 1.00 0.00 C ATOM 437 CG GLU A 26 109.862 4.269 -5.409 1.00 0.00 C ATOM 438 CD GLU A 26 111.343 4.164 -5.718 1.00 0.00 C ATOM 439 OE1 GLU A 26 111.847 4.996 -6.501 1.00 0.00 O ATOM 440 OE2 GLU A 26 111.999 3.250 -5.176 1.00 0.00 O ATOM 0 H GLU A 26 107.866 6.052 -6.018 1.00 0.00 H new ATOM 0 HA GLU A 26 106.962 3.592 -7.179 1.00 0.00 H new ATOM 0 HB2 GLU A 26 109.222 2.890 -6.914 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.241 4.563 -7.435 1.00 0.00 H new ATOM 0 HG2 GLU A 26 109.632 5.286 -5.090 1.00 0.00 H new ATOM 0 HG3 GLU A 26 109.621 3.611 -4.574 1.00 0.00 H new ATOM 447 N GLN A 27 107.125 3.958 -3.939 1.00 0.00 N ATOM 448 CA GLN A 27 106.719 3.398 -2.665 1.00 0.00 C ATOM 449 C GLN A 27 105.203 3.273 -2.666 1.00 0.00 C ATOM 450 O GLN A 27 104.641 2.310 -2.145 1.00 0.00 O ATOM 451 CB GLN A 27 107.198 4.266 -1.497 1.00 0.00 C ATOM 452 CG GLN A 27 108.460 3.742 -0.828 1.00 0.00 C ATOM 453 CD GLN A 27 108.321 2.307 -0.357 1.00 0.00 C ATOM 454 OE1 GLN A 27 109.118 1.442 -0.723 1.00 0.00 O ATOM 455 NE2 GLN A 27 107.307 2.046 0.460 1.00 0.00 N ATOM 0 H GLN A 27 107.406 4.938 -3.898 1.00 0.00 H new ATOM 0 HA GLN A 27 107.174 2.416 -2.533 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.381 5.278 -1.858 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.403 4.332 -0.754 1.00 0.00 H new ATOM 0 HG2 GLN A 27 109.293 3.811 -1.528 1.00 0.00 H new ATOM 0 HG3 GLN A 27 108.705 4.377 0.023 1.00 0.00 H new ATOM 0 HE21 GLN A 27 106.671 2.793 0.738 1.00 0.00 H new ATOM 0 HE22 GLN A 27 107.165 1.098 0.810 1.00 0.00 H new ATOM 464 N ARG A 28 104.550 4.249 -3.307 1.00 0.00 N ATOM 465 CA ARG A 28 103.100 4.248 -3.436 1.00 0.00 C ATOM 466 C ARG A 28 102.668 2.971 -4.136 1.00 0.00 C ATOM 467 O ARG A 28 101.901 2.180 -3.589 1.00 0.00 O ATOM 468 CB ARG A 28 102.627 5.456 -4.252 1.00 0.00 C ATOM 469 CG ARG A 28 102.572 6.753 -3.466 1.00 0.00 C ATOM 470 CD ARG A 28 101.509 7.692 -4.024 1.00 0.00 C ATOM 471 NE ARG A 28 101.951 8.376 -5.237 1.00 0.00 N ATOM 472 CZ ARG A 28 102.783 9.414 -5.239 1.00 0.00 C ATOM 473 NH1 ARG A 28 103.300 9.864 -4.101 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.103 10.004 -6.383 1.00 0.00 N ATOM 0 H ARG A 28 105.010 5.048 -3.743 1.00 0.00 H new ATOM 0 HA ARG A 28 102.657 4.305 -2.442 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.294 5.588 -5.104 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.636 5.244 -4.653 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.357 6.538 -2.419 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.546 7.242 -3.498 1.00 0.00 H new ATOM 0 HD2 ARG A 28 100.604 7.124 -4.240 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.248 8.432 -3.267 1.00 0.00 H new ATOM 0 HE ARG A 28 101.602 8.038 -6.134 1.00 0.00 H new ATOM 0 HH11 ARG A 28 103.060 9.413 -3.218 1.00 0.00 H new ATOM 0 HH12 ARG A 28 103.937 10.660 -4.110 1.00 0.00 H new ATOM 0 HH21 ARG A 28 102.711 9.662 -7.260 1.00 0.00 H new ATOM 0 HH22 ARG A 28 103.741 10.800 -6.385 1.00 0.00 H new ATOM 488 N ASN A 29 103.188 2.773 -5.349 1.00 0.00 N ATOM 489 CA ASN A 29 102.877 1.587 -6.133 1.00 0.00 C ATOM 490 C ASN A 29 103.068 0.336 -5.290 1.00 0.00 C ATOM 491 O ASN A 29 102.166 -0.494 -5.186 1.00 0.00 O ATOM 492 CB ASN A 29 103.767 1.523 -7.376 1.00 0.00 C ATOM 493 CG ASN A 29 103.312 0.460 -8.357 1.00 0.00 C ATOM 494 OD1 ASN A 29 102.377 0.672 -9.129 1.00 0.00 O ATOM 495 ND2 ASN A 29 103.972 -0.691 -8.332 1.00 0.00 N ATOM 0 H ASN A 29 103.827 3.423 -5.806 1.00 0.00 H new ATOM 0 HA ASN A 29 101.836 1.643 -6.450 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.767 2.494 -7.871 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.794 1.319 -7.074 1.00 0.00 H new ATOM 0 HD21 ASN A 29 103.710 -1.443 -8.969 1.00 0.00 H new ATOM 0 HD22 ASN A 29 104.741 -0.824 -7.675 1.00 0.00 H new ATOM 502 N GLY A 30 104.239 0.212 -4.664 1.00 0.00 N ATOM 503 CA GLY A 30 104.489 -0.942 -3.818 1.00 0.00 C ATOM 504 C GLY A 30 103.403 -1.109 -2.769 1.00 0.00 C ATOM 505 O GLY A 30 103.028 -2.229 -2.413 1.00 0.00 O ATOM 0 H GLY A 30 105.007 0.880 -4.727 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.544 -1.840 -4.433 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.456 -0.832 -3.328 1.00 0.00 H new ATOM 509 N PHE A 31 102.895 0.020 -2.281 1.00 0.00 N ATOM 510 CA PHE A 31 101.842 0.022 -1.274 1.00 0.00 C ATOM 511 C PHE A 31 100.503 -0.402 -1.874 1.00 0.00 C ATOM 512 O PHE A 31 99.688 -1.038 -1.206 1.00 0.00 O ATOM 513 CB PHE A 31 101.716 1.415 -0.647 1.00 0.00 C ATOM 514 CG PHE A 31 102.605 1.621 0.546 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.478 0.811 1.659 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.567 2.619 0.553 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.292 0.988 2.760 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.385 2.803 1.652 1.00 0.00 C ATOM 519 CZ PHE A 31 104.247 1.985 2.757 1.00 0.00 C ATOM 0 H PHE A 31 103.199 0.950 -2.570 1.00 0.00 H new ATOM 0 HA PHE A 31 102.112 -0.698 -0.502 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.954 2.166 -1.400 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.680 1.578 -0.350 1.00 0.00 H new ATOM 0 HD1 PHE A 31 101.732 0.030 1.667 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.679 3.260 -0.309 1.00 0.00 H new ATOM 0 HE1 PHE A 31 103.182 0.347 3.622 1.00 0.00 H new ATOM 0 HE2 PHE A 31 105.130 3.584 1.647 1.00 0.00 H new ATOM 0 HZ PHE A 31 104.885 2.125 3.617 1.00 0.00 H new ATOM 529 N ILE A 32 100.280 -0.044 -3.137 1.00 0.00 N ATOM 530 CA ILE A 32 99.034 -0.390 -3.822 1.00 0.00 C ATOM 531 C ILE A 32 98.949 -1.889 -4.079 1.00 0.00 C ATOM 532 O ILE A 32 97.923 -2.517 -3.820 1.00 0.00 O ATOM 533 CB ILE A 32 98.873 0.339 -5.177 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.517 1.726 -5.141 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.401 0.444 -5.544 1.00 0.00 C ATOM 536 CD1 ILE A 32 99.322 2.522 -6.415 1.00 0.00 C ATOM 0 H ILE A 32 100.942 0.483 -3.706 1.00 0.00 H new ATOM 0 HA ILE A 32 98.234 -0.070 -3.155 1.00 0.00 H new ATOM 0 HB ILE A 32 99.387 -0.246 -5.940 1.00 0.00 H new ATOM 0 HG12 ILE A 32 99.101 2.288 -4.305 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.585 1.616 -4.952 1.00 0.00 H new ATOM 0 HG21 ILE A 32 97.300 0.959 -6.499 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.974 -0.556 -5.624 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.873 1.004 -4.772 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.806 3.494 -6.315 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.763 1.982 -7.253 1.00 0.00 H new ATOM 0 HD13 ILE A 32 98.257 2.664 -6.596 1.00 0.00 H new ATOM 548 N GLN A 33 100.033 -2.455 -4.597 1.00 0.00 N ATOM 549 CA GLN A 33 100.072 -3.883 -4.897 1.00 0.00 C ATOM 550 C GLN A 33 99.980 -4.714 -3.620 1.00 0.00 C ATOM 551 O GLN A 33 99.164 -5.635 -3.530 1.00 0.00 O ATOM 552 CB GLN A 33 101.343 -4.247 -5.674 1.00 0.00 C ATOM 553 CG GLN A 33 102.586 -3.498 -5.220 1.00 0.00 C ATOM 554 CD GLN A 33 103.762 -4.420 -4.962 1.00 0.00 C ATOM 555 OE1 GLN A 33 103.730 -5.246 -4.050 1.00 0.00 O ATOM 556 NE2 GLN A 33 104.809 -4.281 -5.766 1.00 0.00 N ATOM 0 H GLN A 33 100.892 -1.951 -4.817 1.00 0.00 H new ATOM 0 HA GLN A 33 99.208 -4.112 -5.521 1.00 0.00 H new ATOM 0 HB2 GLN A 33 101.521 -5.318 -5.576 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.178 -4.047 -6.733 1.00 0.00 H new ATOM 0 HG2 GLN A 33 102.862 -2.767 -5.980 1.00 0.00 H new ATOM 0 HG3 GLN A 33 102.359 -2.942 -4.310 1.00 0.00 H new ATOM 0 HE21 GLN A 33 104.792 -3.583 -6.509 1.00 0.00 H new ATOM 0 HE22 GLN A 33 105.631 -4.872 -5.640 1.00 0.00 H new ATOM 565 N SER A 34 100.807 -4.382 -2.627 1.00 0.00 N ATOM 566 CA SER A 34 100.797 -5.105 -1.359 1.00 0.00 C ATOM 567 C SER A 34 99.445 -4.963 -0.671 1.00 0.00 C ATOM 568 O SER A 34 98.925 -5.916 -0.093 1.00 0.00 O ATOM 569 CB SER A 34 101.905 -4.582 -0.440 1.00 0.00 C ATOM 570 OG SER A 34 102.124 -5.465 0.647 1.00 0.00 O ATOM 0 H SER A 34 101.486 -3.623 -2.677 1.00 0.00 H new ATOM 0 HA SER A 34 100.975 -6.160 -1.567 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.828 -4.464 -1.008 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.634 -3.596 -0.063 1.00 0.00 H new ATOM 0 HG SER A 34 102.837 -5.110 1.218 1.00 0.00 H new ATOM 576 N LEU A 35 98.885 -3.763 -0.743 1.00 0.00 N ATOM 577 CA LEU A 35 97.592 -3.476 -0.132 1.00 0.00 C ATOM 578 C LEU A 35 96.463 -4.197 -0.863 1.00 0.00 C ATOM 579 O LEU A 35 95.684 -4.925 -0.249 1.00 0.00 O ATOM 580 CB LEU A 35 97.333 -1.965 -0.143 1.00 0.00 C ATOM 581 CG LEU A 35 95.904 -1.540 0.206 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.383 -2.351 1.378 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.848 -0.049 0.516 1.00 0.00 C ATOM 0 H LEU A 35 99.308 -2.968 -1.221 1.00 0.00 H new ATOM 0 HA LEU A 35 97.617 -3.836 0.897 1.00 0.00 H new ATOM 0 HB2 LEU A 35 98.017 -1.491 0.561 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.577 -1.579 -1.133 1.00 0.00 H new ATOM 0 HG LEU A 35 95.266 -1.732 -0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.366 -2.037 1.614 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.385 -3.409 1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 35 96.023 -2.190 2.245 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.824 0.233 0.762 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.498 0.171 1.363 1.00 0.00 H new ATOM 0 HD23 LEU A 35 96.181 0.516 -0.354 1.00 0.00 H new ATOM 595 N LYS A 36 96.359 -3.975 -2.171 1.00 0.00 N ATOM 596 CA LYS A 36 95.292 -4.595 -2.951 1.00 0.00 C ATOM 597 C LYS A 36 95.273 -6.107 -2.748 1.00 0.00 C ATOM 598 O LYS A 36 94.270 -6.661 -2.298 1.00 0.00 O ATOM 599 CB LYS A 36 95.467 -4.272 -4.437 1.00 0.00 C ATOM 600 CG LYS A 36 94.188 -4.419 -5.248 1.00 0.00 C ATOM 601 CD LYS A 36 94.315 -5.507 -6.304 1.00 0.00 C ATOM 602 CE LYS A 36 95.441 -5.206 -7.280 1.00 0.00 C ATOM 603 NZ LYS A 36 95.338 -6.026 -8.519 1.00 0.00 N ATOM 0 H LYS A 36 96.991 -3.379 -2.707 1.00 0.00 H new ATOM 0 HA LYS A 36 94.341 -4.189 -2.605 1.00 0.00 H new ATOM 0 HB2 LYS A 36 95.835 -3.251 -4.537 1.00 0.00 H new ATOM 0 HB3 LYS A 36 96.230 -4.929 -4.855 1.00 0.00 H new ATOM 0 HG2 LYS A 36 93.359 -4.654 -4.581 1.00 0.00 H new ATOM 0 HG3 LYS A 36 93.951 -3.470 -5.729 1.00 0.00 H new ATOM 0 HD2 LYS A 36 94.498 -6.466 -5.820 1.00 0.00 H new ATOM 0 HD3 LYS A 36 93.375 -5.599 -6.848 1.00 0.00 H new ATOM 0 HE2 LYS A 36 95.421 -4.148 -7.542 1.00 0.00 H new ATOM 0 HE3 LYS A 36 96.400 -5.396 -6.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 96.124 -5.790 -9.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 95.383 -7.035 -8.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 94.435 -5.826 -8.994 1.00 0.00 H new ATOM 617 N ASP A 37 96.365 -6.782 -3.101 1.00 0.00 N ATOM 618 CA ASP A 37 96.429 -8.236 -2.969 1.00 0.00 C ATOM 619 C ASP A 37 96.099 -8.702 -1.552 1.00 0.00 C ATOM 620 O ASP A 37 95.717 -9.854 -1.348 1.00 0.00 O ATOM 621 CB ASP A 37 97.813 -8.747 -3.378 1.00 0.00 C ATOM 622 CG ASP A 37 98.925 -8.192 -2.508 1.00 0.00 C ATOM 623 OD1 ASP A 37 98.711 -8.050 -1.287 1.00 0.00 O ATOM 624 OD2 ASP A 37 100.013 -7.906 -3.050 1.00 0.00 O ATOM 0 H ASP A 37 97.210 -6.351 -3.477 1.00 0.00 H new ATOM 0 HA ASP A 37 95.675 -8.653 -3.636 1.00 0.00 H new ATOM 0 HB2 ASP A 37 97.824 -9.836 -3.323 1.00 0.00 H new ATOM 0 HB3 ASP A 37 98.002 -8.478 -4.417 1.00 0.00 H new ATOM 629 N ASP A 38 96.252 -7.814 -0.575 1.00 0.00 N ATOM 630 CA ASP A 38 95.970 -8.163 0.814 1.00 0.00 C ATOM 631 C ASP A 38 95.160 -7.068 1.511 1.00 0.00 C ATOM 632 O ASP A 38 95.708 -6.044 1.919 1.00 0.00 O ATOM 633 CB ASP A 38 97.276 -8.408 1.569 1.00 0.00 C ATOM 634 CG ASP A 38 97.270 -9.724 2.323 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.511 -9.840 3.308 1.00 0.00 O ATOM 636 OD2 ASP A 38 98.025 -10.638 1.929 1.00 0.00 O ATOM 0 H ASP A 38 96.567 -6.854 -0.717 1.00 0.00 H new ATOM 0 HA ASP A 38 95.374 -9.076 0.816 1.00 0.00 H new ATOM 0 HB2 ASP A 38 98.107 -8.400 0.864 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.446 -7.591 2.271 1.00 0.00 H new ATOM 641 N PRO A 39 93.838 -7.271 1.658 1.00 0.00 N ATOM 642 CA PRO A 39 92.954 -6.295 2.309 1.00 0.00 C ATOM 643 C PRO A 39 93.166 -6.224 3.817 1.00 0.00 C ATOM 644 O PRO A 39 93.045 -5.155 4.421 1.00 0.00 O ATOM 645 CB PRO A 39 91.554 -6.821 1.991 1.00 0.00 C ATOM 646 CG PRO A 39 91.737 -8.288 1.812 1.00 0.00 C ATOM 647 CD PRO A 39 93.100 -8.465 1.204 1.00 0.00 C ATOM 0 HA PRO A 39 93.138 -5.281 1.953 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.856 -6.604 2.799 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.152 -6.359 1.090 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.665 -8.809 2.767 1.00 0.00 H new ATOM 0 HG3 PRO A 39 90.964 -8.701 1.164 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.575 -9.384 1.546 1.00 0.00 H new ATOM 0 HD3 PRO A 39 93.051 -8.517 0.116 1.00 0.00 H new ATOM 655 N SER A 40 93.487 -7.365 4.417 1.00 0.00 N ATOM 656 CA SER A 40 93.724 -7.429 5.854 1.00 0.00 C ATOM 657 C SER A 40 94.989 -6.659 6.226 1.00 0.00 C ATOM 658 O SER A 40 95.210 -6.335 7.393 1.00 0.00 O ATOM 659 CB SER A 40 93.848 -8.884 6.310 1.00 0.00 C ATOM 660 OG SER A 40 93.994 -8.966 7.718 1.00 0.00 O ATOM 0 H SER A 40 93.589 -8.256 3.932 1.00 0.00 H new ATOM 0 HA SER A 40 92.874 -6.970 6.359 1.00 0.00 H new ATOM 0 HB2 SER A 40 92.965 -9.442 6.000 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.706 -9.349 5.824 1.00 0.00 H new ATOM 0 HG SER A 40 94.399 -8.139 8.054 1.00 0.00 H new ATOM 666 N GLN A 41 95.817 -6.373 5.225 1.00 0.00 N ATOM 667 CA GLN A 41 97.060 -5.647 5.444 1.00 0.00 C ATOM 668 C GLN A 41 96.850 -4.134 5.352 1.00 0.00 C ATOM 669 O GLN A 41 97.744 -3.362 5.683 1.00 0.00 O ATOM 670 CB GLN A 41 98.113 -6.092 4.431 1.00 0.00 C ATOM 671 CG GLN A 41 98.641 -7.497 4.680 1.00 0.00 C ATOM 672 CD GLN A 41 100.156 -7.553 4.717 1.00 0.00 C ATOM 673 OE1 GLN A 41 100.773 -8.417 4.095 1.00 0.00 O ATOM 674 NE2 GLN A 41 100.765 -6.627 5.451 1.00 0.00 N ATOM 0 H GLN A 41 95.647 -6.634 4.254 1.00 0.00 H new ATOM 0 HA GLN A 41 97.408 -5.876 6.451 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.685 -6.046 3.430 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.947 -5.390 4.454 1.00 0.00 H new ATOM 0 HG2 GLN A 41 98.244 -7.868 5.625 1.00 0.00 H new ATOM 0 HG3 GLN A 41 98.276 -8.162 3.898 1.00 0.00 H new ATOM 0 HE21 GLN A 41 100.214 -5.929 5.951 1.00 0.00 H new ATOM 0 HE22 GLN A 41 101.783 -6.615 5.514 1.00 0.00 H new ATOM 683 N SER A 42 95.666 -3.721 4.893 1.00 0.00 N ATOM 684 CA SER A 42 95.322 -2.301 4.752 1.00 0.00 C ATOM 685 C SER A 42 95.977 -1.428 5.826 1.00 0.00 C ATOM 686 O SER A 42 96.521 -0.366 5.525 1.00 0.00 O ATOM 687 CB SER A 42 93.801 -2.126 4.814 1.00 0.00 C ATOM 688 OG SER A 42 93.279 -1.717 3.563 1.00 0.00 O ATOM 0 H SER A 42 94.921 -4.357 4.609 1.00 0.00 H new ATOM 0 HA SER A 42 95.704 -1.974 3.785 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.337 -3.065 5.115 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.548 -1.388 5.575 1.00 0.00 H new ATOM 0 HG SER A 42 92.970 -0.789 3.625 1.00 0.00 H new ATOM 694 N ALA A 43 95.912 -1.873 7.077 1.00 0.00 N ATOM 695 CA ALA A 43 96.489 -1.121 8.188 1.00 0.00 C ATOM 696 C ALA A 43 98.013 -1.067 8.104 1.00 0.00 C ATOM 697 O ALA A 43 98.615 -0.004 8.256 1.00 0.00 O ATOM 698 CB ALA A 43 96.054 -1.729 9.513 1.00 0.00 C ATOM 0 H ALA A 43 95.466 -2.750 7.348 1.00 0.00 H new ATOM 0 HA ALA A 43 96.120 -0.097 8.124 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.490 -1.161 10.335 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.967 -1.699 9.588 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.393 -2.763 9.567 1.00 0.00 H new ATOM 704 N ASN A 44 98.628 -2.219 7.864 1.00 0.00 N ATOM 705 CA ASN A 44 100.081 -2.309 7.761 1.00 0.00 C ATOM 706 C ASN A 44 100.612 -1.477 6.595 1.00 0.00 C ATOM 707 O ASN A 44 101.687 -0.886 6.686 1.00 0.00 O ATOM 708 CB ASN A 44 100.507 -3.769 7.595 1.00 0.00 C ATOM 709 CG ASN A 44 101.701 -4.127 8.458 1.00 0.00 C ATOM 710 OD1 ASN A 44 101.667 -3.974 9.679 1.00 0.00 O ATOM 711 ND2 ASN A 44 102.764 -4.610 7.826 1.00 0.00 N ATOM 0 H ASN A 44 98.142 -3.107 7.737 1.00 0.00 H new ATOM 0 HA ASN A 44 100.506 -1.909 8.682 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.670 -4.419 7.850 1.00 0.00 H new ATOM 0 HB3 ASN A 44 100.749 -3.957 6.549 1.00 0.00 H new ATOM 0 HD21 ASN A 44 103.596 -4.871 8.354 1.00 0.00 H new ATOM 0 HD22 ASN A 44 102.748 -4.720 6.812 1.00 0.00 H new ATOM 718 N LEU A 45 99.844 -1.413 5.512 1.00 0.00 N ATOM 719 CA LEU A 45 100.236 -0.626 4.348 1.00 0.00 C ATOM 720 C LEU A 45 99.960 0.854 4.588 1.00 0.00 C ATOM 721 O LEU A 45 100.824 1.706 4.382 1.00 0.00 O ATOM 722 CB LEU A 45 99.490 -1.098 3.094 1.00 0.00 C ATOM 723 CG LEU A 45 99.995 -2.405 2.476 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.453 -2.292 2.054 1.00 0.00 C ATOM 725 CD2 LEU A 45 99.816 -3.549 3.451 1.00 0.00 C ATOM 0 H LEU A 45 98.950 -1.895 5.416 1.00 0.00 H new ATOM 0 HA LEU A 45 101.305 -0.767 4.191 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.436 -1.219 3.344 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.551 -0.313 2.340 1.00 0.00 H new ATOM 0 HG LEU A 45 99.404 -2.604 1.582 1.00 0.00 H new ATOM 0 HD11 LEU A 45 101.780 -3.237 1.619 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.557 -1.497 1.315 1.00 0.00 H new ATOM 0 HD13 LEU A 45 102.067 -2.061 2.925 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.179 -4.472 2.999 1.00 0.00 H new ATOM 0 HD22 LEU A 45 100.381 -3.344 4.360 1.00 0.00 H new ATOM 0 HD23 LEU A 45 98.759 -3.656 3.696 1.00 0.00 H new ATOM 737 N LEU A 46 98.734 1.145 5.017 1.00 0.00 N ATOM 738 CA LEU A 46 98.306 2.514 5.283 1.00 0.00 C ATOM 739 C LEU A 46 99.222 3.207 6.288 1.00 0.00 C ATOM 740 O LEU A 46 99.791 4.258 5.997 1.00 0.00 O ATOM 741 CB LEU A 46 96.865 2.518 5.803 1.00 0.00 C ATOM 742 CG LEU A 46 96.316 3.891 6.193 1.00 0.00 C ATOM 743 CD1 LEU A 46 95.676 4.572 4.994 1.00 0.00 C ATOM 744 CD2 LEU A 46 95.313 3.759 7.329 1.00 0.00 C ATOM 0 H LEU A 46 98.014 0.443 5.189 1.00 0.00 H new ATOM 0 HA LEU A 46 98.360 3.068 4.346 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.218 2.090 5.037 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.807 1.862 6.671 1.00 0.00 H new ATOM 0 HG LEU A 46 97.146 4.509 6.535 1.00 0.00 H new ATOM 0 HD11 LEU A 46 95.291 5.547 5.292 1.00 0.00 H new ATOM 0 HD12 LEU A 46 96.420 4.700 4.208 1.00 0.00 H new ATOM 0 HD13 LEU A 46 94.857 3.957 4.621 1.00 0.00 H new ATOM 0 HD21 LEU A 46 94.932 4.745 7.594 1.00 0.00 H new ATOM 0 HD22 LEU A 46 94.486 3.124 7.012 1.00 0.00 H new ATOM 0 HD23 LEU A 46 95.801 3.313 8.196 1.00 0.00 H new ATOM 756 N ALA A 47 99.351 2.622 7.473 1.00 0.00 N ATOM 757 CA ALA A 47 100.189 3.197 8.520 1.00 0.00 C ATOM 758 C ALA A 47 101.637 3.352 8.063 1.00 0.00 C ATOM 759 O ALA A 47 102.305 4.328 8.408 1.00 0.00 O ATOM 760 CB ALA A 47 100.123 2.340 9.774 1.00 0.00 C ATOM 0 H ALA A 47 98.887 1.752 7.733 1.00 0.00 H new ATOM 0 HA ALA A 47 99.804 4.192 8.743 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.752 2.779 10.548 1.00 0.00 H new ATOM 0 HB2 ALA A 47 99.093 2.291 10.128 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.476 1.334 9.546 1.00 0.00 H new ATOM 766 N GLU A 48 102.121 2.383 7.296 1.00 0.00 N ATOM 767 CA GLU A 48 103.494 2.411 6.805 1.00 0.00 C ATOM 768 C GLU A 48 103.701 3.531 5.787 1.00 0.00 C ATOM 769 O GLU A 48 104.735 4.201 5.788 1.00 0.00 O ATOM 770 CB GLU A 48 103.859 1.065 6.178 1.00 0.00 C ATOM 771 CG GLU A 48 104.232 0.000 7.198 1.00 0.00 C ATOM 772 CD GLU A 48 105.721 -0.039 7.479 1.00 0.00 C ATOM 773 OE1 GLU A 48 106.239 0.928 8.075 1.00 0.00 O ATOM 774 OE2 GLU A 48 106.369 -1.038 7.103 1.00 0.00 O ATOM 0 H GLU A 48 101.584 1.568 7.000 1.00 0.00 H new ATOM 0 HA GLU A 48 104.147 2.602 7.657 1.00 0.00 H new ATOM 0 HB2 GLU A 48 103.016 0.709 5.585 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.694 1.208 5.492 1.00 0.00 H new ATOM 0 HG2 GLU A 48 103.695 0.188 8.128 1.00 0.00 H new ATOM 0 HG3 GLU A 48 103.908 -0.975 6.835 1.00 0.00 H new ATOM 781 N ALA A 49 102.713 3.730 4.922 1.00 0.00 N ATOM 782 CA ALA A 49 102.789 4.768 3.901 1.00 0.00 C ATOM 783 C ALA A 49 102.540 6.151 4.492 1.00 0.00 C ATOM 784 O ALA A 49 103.198 7.123 4.122 1.00 0.00 O ATOM 785 CB ALA A 49 101.793 4.486 2.787 1.00 0.00 C ATOM 0 H ALA A 49 101.850 3.186 4.907 1.00 0.00 H new ATOM 0 HA ALA A 49 103.798 4.757 3.489 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.861 5.269 2.032 1.00 0.00 H new ATOM 0 HB2 ALA A 49 102.020 3.522 2.332 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.784 4.465 3.198 1.00 0.00 H new ATOM 791 N LYS A 50 101.580 6.232 5.406 1.00 0.00 N ATOM 792 CA LYS A 50 101.236 7.498 6.043 1.00 0.00 C ATOM 793 C LYS A 50 102.416 8.048 6.836 1.00 0.00 C ATOM 794 O LYS A 50 102.770 9.220 6.707 1.00 0.00 O ATOM 795 CB LYS A 50 100.027 7.321 6.963 1.00 0.00 C ATOM 796 CG LYS A 50 98.738 7.008 6.219 1.00 0.00 C ATOM 797 CD LYS A 50 97.727 8.138 6.348 1.00 0.00 C ATOM 798 CE LYS A 50 96.604 7.778 7.309 1.00 0.00 C ATOM 799 NZ LYS A 50 96.774 8.436 8.635 1.00 0.00 N ATOM 0 H LYS A 50 101.026 5.436 5.723 1.00 0.00 H new ATOM 0 HA LYS A 50 100.985 8.212 5.258 1.00 0.00 H new ATOM 0 HB2 LYS A 50 100.233 6.517 7.670 1.00 0.00 H new ATOM 0 HB3 LYS A 50 99.888 8.231 7.547 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.958 6.835 5.166 1.00 0.00 H new ATOM 0 HG3 LYS A 50 98.306 6.087 6.610 1.00 0.00 H new ATOM 0 HD2 LYS A 50 98.231 9.039 6.697 1.00 0.00 H new ATOM 0 HD3 LYS A 50 97.309 8.366 5.368 1.00 0.00 H new ATOM 0 HE2 LYS A 50 95.648 8.074 6.877 1.00 0.00 H new ATOM 0 HE3 LYS A 50 96.573 6.697 7.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 95.988 8.165 9.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 97.674 8.134 9.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 96.778 9.469 8.512 1.00 0.00 H new ATOM 813 N LYS A 51 103.023 7.196 7.655 1.00 0.00 N ATOM 814 CA LYS A 51 104.164 7.600 8.466 1.00 0.00 C ATOM 815 C LYS A 51 105.395 7.827 7.595 1.00 0.00 C ATOM 816 O LYS A 51 106.131 8.797 7.781 1.00 0.00 O ATOM 817 CB LYS A 51 104.460 6.538 9.528 1.00 0.00 C ATOM 818 CG LYS A 51 103.344 6.371 10.547 1.00 0.00 C ATOM 819 CD LYS A 51 103.882 5.935 11.900 1.00 0.00 C ATOM 820 CE LYS A 51 104.595 7.074 12.612 1.00 0.00 C ATOM 821 NZ LYS A 51 106.075 6.937 12.537 1.00 0.00 N ATOM 0 H LYS A 51 102.744 6.222 7.774 1.00 0.00 H new ATOM 0 HA LYS A 51 103.916 8.539 8.961 1.00 0.00 H new ATOM 0 HB2 LYS A 51 104.637 5.582 9.035 1.00 0.00 H new ATOM 0 HB3 LYS A 51 105.380 6.803 10.049 1.00 0.00 H new ATOM 0 HG2 LYS A 51 102.806 7.313 10.655 1.00 0.00 H new ATOM 0 HG3 LYS A 51 102.627 5.634 10.185 1.00 0.00 H new ATOM 0 HD2 LYS A 51 103.061 5.575 12.520 1.00 0.00 H new ATOM 0 HD3 LYS A 51 104.571 5.101 11.767 1.00 0.00 H new ATOM 0 HE2 LYS A 51 104.296 8.023 12.168 1.00 0.00 H new ATOM 0 HE3 LYS A 51 104.285 7.099 13.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 106.445 6.653 13.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 106.321 6.215 11.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 106.494 7.848 12.262 1.00 0.00 H new ATOM 835 N LEU A 52 105.611 6.927 6.639 1.00 0.00 N ATOM 836 CA LEU A 52 106.752 7.031 5.737 1.00 0.00 C ATOM 837 C LEU A 52 106.744 8.371 5.006 1.00 0.00 C ATOM 838 O LEU A 52 107.760 9.064 4.948 1.00 0.00 O ATOM 839 CB LEU A 52 106.738 5.878 4.727 1.00 0.00 C ATOM 840 CG LEU A 52 107.745 6.003 3.582 1.00 0.00 C ATOM 841 CD1 LEU A 52 109.169 5.873 4.105 1.00 0.00 C ATOM 842 CD2 LEU A 52 107.467 4.959 2.507 1.00 0.00 C ATOM 0 H LEU A 52 105.011 6.119 6.470 1.00 0.00 H new ATOM 0 HA LEU A 52 107.664 6.969 6.331 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.932 4.947 5.260 1.00 0.00 H new ATOM 0 HB3 LEU A 52 105.737 5.800 4.302 1.00 0.00 H new ATOM 0 HG LEU A 52 107.635 6.991 3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.871 5.965 3.276 1.00 0.00 H new ATOM 0 HD12 LEU A 52 109.363 6.661 4.833 1.00 0.00 H new ATOM 0 HD13 LEU A 52 109.294 4.900 4.581 1.00 0.00 H new ATOM 0 HD21 LEU A 52 108.194 5.064 1.701 1.00 0.00 H new ATOM 0 HD22 LEU A 52 107.546 3.962 2.939 1.00 0.00 H new ATOM 0 HD23 LEU A 52 106.462 5.104 2.110 1.00 0.00 H new ATOM 854 N ASN A 53 105.591 8.724 4.446 1.00 0.00 N ATOM 855 CA ASN A 53 105.442 9.974 3.708 1.00 0.00 C ATOM 856 C ASN A 53 105.955 11.159 4.523 1.00 0.00 C ATOM 857 O ASN A 53 106.764 11.943 4.040 1.00 0.00 O ATOM 858 CB ASN A 53 103.967 10.177 3.310 1.00 0.00 C ATOM 859 CG ASN A 53 103.518 11.631 3.346 1.00 0.00 C ATOM 860 OD1 ASN A 53 103.488 12.257 4.406 1.00 0.00 O ATOM 861 ND2 ASN A 53 103.155 12.174 2.187 1.00 0.00 N ATOM 0 H ASN A 53 104.743 8.159 4.490 1.00 0.00 H new ATOM 0 HA ASN A 53 106.044 9.915 2.801 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.814 9.783 2.305 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.335 9.594 3.981 1.00 0.00 H new ATOM 0 HD21 ASN A 53 102.837 13.143 2.155 1.00 0.00 H new ATOM 0 HD22 ASN A 53 103.194 11.622 1.330 1.00 0.00 H new ATOM 868 N ASP A 54 105.480 11.289 5.754 1.00 0.00 N ATOM 869 CA ASP A 54 105.893 12.391 6.618 1.00 0.00 C ATOM 870 C ASP A 54 107.403 12.390 6.863 1.00 0.00 C ATOM 871 O ASP A 54 108.070 13.407 6.673 1.00 0.00 O ATOM 872 CB ASP A 54 105.146 12.317 7.953 1.00 0.00 C ATOM 873 CG ASP A 54 103.884 13.160 7.962 1.00 0.00 C ATOM 874 OD1 ASP A 54 103.999 14.402 8.026 1.00 0.00 O ATOM 875 OD2 ASP A 54 102.781 12.577 7.906 1.00 0.00 O ATOM 0 H ASP A 54 104.810 10.648 6.178 1.00 0.00 H new ATOM 0 HA ASP A 54 105.642 13.322 6.109 1.00 0.00 H new ATOM 0 HB2 ASP A 54 104.887 11.279 8.163 1.00 0.00 H new ATOM 0 HB3 ASP A 54 105.807 12.649 8.754 1.00 0.00 H new ATOM 880 N ALA A 55 107.930 11.258 7.317 1.00 0.00 N ATOM 881 CA ALA A 55 109.354 11.137 7.625 1.00 0.00 C ATOM 882 C ALA A 55 110.255 11.483 6.438 1.00 0.00 C ATOM 883 O ALA A 55 111.369 11.972 6.628 1.00 0.00 O ATOM 884 CB ALA A 55 109.656 9.730 8.120 1.00 0.00 C ATOM 0 H ALA A 55 107.392 10.407 7.481 1.00 0.00 H new ATOM 0 HA ALA A 55 109.575 11.864 8.406 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.718 9.645 8.348 1.00 0.00 H new ATOM 0 HB2 ALA A 55 109.074 9.528 9.019 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.392 9.008 7.347 1.00 0.00 H new ATOM 890 N GLN A 56 109.793 11.220 5.219 1.00 0.00 N ATOM 891 CA GLN A 56 110.600 11.505 4.032 1.00 0.00 C ATOM 892 C GLN A 56 110.072 12.702 3.239 1.00 0.00 C ATOM 893 O GLN A 56 110.627 13.051 2.197 1.00 0.00 O ATOM 894 CB GLN A 56 110.661 10.272 3.123 1.00 0.00 C ATOM 895 CG GLN A 56 109.297 9.687 2.786 1.00 0.00 C ATOM 896 CD GLN A 56 109.028 9.635 1.292 1.00 0.00 C ATOM 897 OE1 GLN A 56 108.750 8.572 0.733 1.00 0.00 O ATOM 898 NE2 GLN A 56 109.107 10.785 0.635 1.00 0.00 N ATOM 0 H GLN A 56 108.877 10.815 5.026 1.00 0.00 H new ATOM 0 HA GLN A 56 111.601 11.758 4.383 1.00 0.00 H new ATOM 0 HB2 GLN A 56 111.169 10.540 2.197 1.00 0.00 H new ATOM 0 HB3 GLN A 56 111.265 9.505 3.608 1.00 0.00 H new ATOM 0 HG2 GLN A 56 109.228 8.680 3.198 1.00 0.00 H new ATOM 0 HG3 GLN A 56 108.522 10.283 3.269 1.00 0.00 H new ATOM 0 HE21 GLN A 56 109.340 11.643 1.135 1.00 0.00 H new ATOM 0 HE22 GLN A 56 108.935 10.811 -0.370 1.00 0.00 H new ATOM 907 N ALA A 57 108.991 13.317 3.711 1.00 0.00 N ATOM 908 CA ALA A 57 108.401 14.451 3.007 1.00 0.00 C ATOM 909 C ALA A 57 108.700 15.788 3.676 1.00 0.00 C ATOM 910 O ALA A 57 108.528 15.941 4.885 1.00 0.00 O ATOM 911 CB ALA A 57 106.901 14.274 2.905 1.00 0.00 C ATOM 0 H ALA A 57 108.509 13.052 4.570 1.00 0.00 H new ATOM 0 HA ALA A 57 108.854 14.471 2.016 1.00 0.00 H new ATOM 0 HB1 ALA A 57 106.469 15.125 2.378 1.00 0.00 H new ATOM 0 HB2 ALA A 57 106.679 13.358 2.358 1.00 0.00 H new ATOM 0 HB3 ALA A 57 106.473 14.212 3.906 1.00 0.00 H new ATOM 917 N PRO A 58 109.123 16.791 2.884 1.00 0.00 N ATOM 918 CA PRO A 58 109.408 18.130 3.392 1.00 0.00 C ATOM 919 C PRO A 58 108.132 18.964 3.519 1.00 0.00 C ATOM 920 O PRO A 58 108.009 19.782 4.427 1.00 0.00 O ATOM 921 CB PRO A 58 110.323 18.707 2.316 1.00 0.00 C ATOM 922 CG PRO A 58 109.852 18.074 1.050 1.00 0.00 C ATOM 923 CD PRO A 58 109.333 16.707 1.422 1.00 0.00 C ATOM 0 HA PRO A 58 109.849 18.123 4.389 1.00 0.00 H new ATOM 0 HB2 PRO A 58 110.246 19.793 2.270 1.00 0.00 H new ATOM 0 HB3 PRO A 58 111.368 18.470 2.514 1.00 0.00 H new ATOM 0 HG2 PRO A 58 109.069 18.673 0.585 1.00 0.00 H new ATOM 0 HG3 PRO A 58 110.666 17.997 0.329 1.00 0.00 H new ATOM 0 HD2 PRO A 58 108.406 16.476 0.898 1.00 0.00 H new ATOM 0 HD3 PRO A 58 110.048 15.925 1.165 1.00 0.00 H new ATOM 931 N LYS A 59 107.196 18.723 2.586 1.00 0.00 N ATOM 932 CA LYS A 59 105.886 19.402 2.509 1.00 0.00 C ATOM 933 C LYS A 59 105.758 20.185 1.205 1.00 0.00 C ATOM 934 O LYS A 59 104.649 20.470 0.752 1.00 0.00 O ATOM 935 CB LYS A 59 105.604 20.341 3.694 1.00 0.00 C ATOM 936 CG LYS A 59 104.755 19.705 4.785 1.00 0.00 C ATOM 937 CD LYS A 59 103.382 19.301 4.263 1.00 0.00 C ATOM 938 CE LYS A 59 102.601 20.499 3.741 1.00 0.00 C ATOM 939 NZ LYS A 59 102.139 20.294 2.339 1.00 0.00 N ATOM 0 H LYS A 59 107.330 18.035 1.845 1.00 0.00 H new ATOM 0 HA LYS A 59 105.143 18.605 2.547 1.00 0.00 H new ATOM 0 HB2 LYS A 59 106.552 20.664 4.125 1.00 0.00 H new ATOM 0 HB3 LYS A 59 105.099 21.235 3.327 1.00 0.00 H new ATOM 0 HG2 LYS A 59 105.267 18.828 5.180 1.00 0.00 H new ATOM 0 HG3 LYS A 59 104.639 20.406 5.612 1.00 0.00 H new ATOM 0 HD2 LYS A 59 103.498 18.567 3.465 1.00 0.00 H new ATOM 0 HD3 LYS A 59 102.817 18.818 5.061 1.00 0.00 H new ATOM 0 HE2 LYS A 59 101.740 20.679 4.384 1.00 0.00 H new ATOM 0 HE3 LYS A 59 103.227 21.390 3.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 101.460 21.040 2.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 102.955 20.334 1.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 101.679 19.365 2.257 1.00 0.00 H new ATOM 953 N ALA A 60 106.893 20.532 0.603 1.00 0.00 N ATOM 954 CA ALA A 60 106.892 21.283 -0.648 1.00 0.00 C ATOM 955 C ALA A 60 106.138 20.531 -1.741 1.00 0.00 C ATOM 956 O ALA A 60 105.169 21.099 -2.287 1.00 0.00 O ATOM 957 CB ALA A 60 108.319 21.576 -1.090 1.00 0.00 C ATOM 958 OXT ALA A 60 106.525 19.383 -2.045 1.00 0.00 O ATOM 0 H ALA A 60 107.821 20.306 0.960 1.00 0.00 H new ATOM 0 HA ALA A 60 106.377 22.228 -0.475 1.00 0.00 H new ATOM 0 HB1 ALA A 60 108.303 22.137 -2.025 1.00 0.00 H new ATOM 0 HB2 ALA A 60 108.824 22.163 -0.323 1.00 0.00 H new ATOM 0 HB3 ALA A 60 108.854 20.638 -1.239 1.00 0.00 H new TER 964 ALA A 60