USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc=-0.00286 X(o=-0.0029,f=-0.0092) USER MOD Single : A 4 LYS NZ :NH3+ -162:sc= -0.057 (180deg=-0.362) USER MOD Single : A 5 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.11) USER MOD Single : A 6 LYS NZ :NH3+ -164:sc= -0.0223 (180deg=-0.237) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0756 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.0896 X(o=-0.09,f=-0.51) USER MOD Single : A 22 ASN : amide:sc=-1.34e-05 X(o=-1.3e-05,f=0) USER MOD Single : A 23 HIS : no HE2:sc= -1.57 K(o=-1.6,f=-3.6!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -54:sc= 0.919 USER MOD Single : A 29 GLN : amide:sc= -0.629 K(o=-0.63,f=-3.3!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00173) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -160:sc= -0.054 (180deg=-0.421) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.840 20.618 25.066 1.00 40.34 N ATOM 2 CA GLY A 1 -3.229 19.582 24.129 1.00 21.14 C ATOM 3 C GLY A 1 -3.014 19.994 22.686 1.00 72.05 C ATOM 4 O GLY A 1 -3.794 20.770 22.133 1.00 54.52 O ATOM 0 H1 GLY A 1 -3.006 20.287 26.038 1.00 40.34 H new ATOM 0 H2 GLY A 1 -1.831 20.837 24.943 1.00 40.34 H new ATOM 0 H3 GLY A 1 -3.404 21.474 24.890 1.00 40.34 H new ATOM 0 HA2 GLY A 1 -2.657 18.677 24.334 1.00 21.14 H new ATOM 0 HA3 GLY A 1 -4.280 19.336 24.280 1.00 21.14 H new ATOM 10 N ILE A 2 -1.953 19.477 22.077 1.00 70.20 N ATOM 11 CA ILE A 2 -1.638 19.797 20.689 1.00 24.24 C ATOM 12 C ILE A 2 -2.403 18.893 19.729 1.00 11.22 C ATOM 13 O ILE A 2 -3.018 19.365 18.772 1.00 42.32 O ATOM 14 CB ILE A 2 -0.129 19.664 20.410 1.00 41.12 C ATOM 15 CG1 ILE A 2 0.672 20.519 21.394 1.00 2.35 C ATOM 16 CG2 ILE A 2 0.182 20.067 18.976 1.00 2.45 C ATOM 17 CD1 ILE A 2 1.026 19.794 22.675 1.00 74.53 C ATOM 0 H ILE A 2 -1.297 18.835 22.522 1.00 70.20 H new ATOM 0 HA ILE A 2 -1.940 20.832 20.527 1.00 24.24 H new ATOM 0 HB ILE A 2 0.159 18.622 20.545 1.00 41.12 H new ATOM 0 HG12 ILE A 2 1.589 20.853 20.909 1.00 2.35 H new ATOM 0 HG13 ILE A 2 0.097 21.412 21.638 1.00 2.35 H new ATOM 0 HG21 ILE A 2 1.252 19.968 18.794 1.00 2.45 H new ATOM 0 HG22 ILE A 2 -0.364 19.420 18.290 1.00 2.45 H new ATOM 0 HG23 ILE A 2 -0.119 21.102 18.816 1.00 2.45 H new ATOM 0 HD11 ILE A 2 1.593 20.460 23.325 1.00 74.53 H new ATOM 0 HD12 ILE A 2 0.112 19.484 23.182 1.00 74.53 H new ATOM 0 HD13 ILE A 2 1.628 18.916 22.442 1.00 74.53 H new ATOM 29 N HIS A 3 -2.362 17.590 19.992 1.00 50.12 N ATOM 30 CA HIS A 3 -3.054 16.619 19.152 1.00 30.42 C ATOM 31 C HIS A 3 -4.567 16.757 19.296 1.00 25.23 C ATOM 32 O HIS A 3 -5.082 16.942 20.399 1.00 12.14 O ATOM 33 CB HIS A 3 -2.622 15.199 19.516 1.00 33.33 C ATOM 34 CG HIS A 3 -3.003 14.175 18.491 1.00 71.43 C ATOM 35 ND1 HIS A 3 -3.702 13.026 18.799 1.00 60.40 N ATOM 36 CD2 HIS A 3 -2.782 14.133 17.157 1.00 70.33 C ATOM 37 CE1 HIS A 3 -3.891 12.322 17.697 1.00 22.03 C ATOM 38 NE2 HIS A 3 -3.343 12.971 16.687 1.00 60.42 N ATOM 0 H HIS A 3 -1.857 17.183 20.779 1.00 50.12 H new ATOM 0 HA HIS A 3 -2.786 16.817 18.114 1.00 30.42 H new ATOM 0 HB2 HIS A 3 -1.541 15.181 19.651 1.00 33.33 H new ATOM 0 HB3 HIS A 3 -3.068 14.927 20.473 1.00 33.33 H new ATOM 0 HD2 HIS A 3 -2.261 14.875 16.571 1.00 70.33 H new ATOM 0 HE1 HIS A 3 -4.407 11.375 17.634 1.00 22.03 H new ATOM 0 HE2 HIS A 3 -3.337 12.660 15.716 1.00 60.42 H new ATOM 46 N LYS A 4 -5.273 16.666 18.175 1.00 12.42 N ATOM 47 CA LYS A 4 -6.727 16.779 18.175 1.00 53.31 C ATOM 48 C LYS A 4 -7.355 15.728 17.264 1.00 63.44 C ATOM 49 O LYS A 4 -6.891 15.507 16.146 1.00 24.13 O ATOM 50 CB LYS A 4 -7.150 18.179 17.725 1.00 11.21 C ATOM 51 CG LYS A 4 -8.533 18.581 18.208 1.00 31.23 C ATOM 52 CD LYS A 4 -8.871 20.007 17.808 1.00 62.32 C ATOM 53 CE LYS A 4 -10.325 20.342 18.107 1.00 23.45 C ATOM 54 NZ LYS A 4 -11.260 19.519 17.293 1.00 75.04 N ATOM 0 H LYS A 4 -4.862 16.514 17.254 1.00 12.42 H new ATOM 0 HA LYS A 4 -7.080 16.609 19.192 1.00 53.31 H new ATOM 0 HB2 LYS A 4 -6.422 18.904 18.089 1.00 11.21 H new ATOM 0 HB3 LYS A 4 -7.127 18.224 16.636 1.00 11.21 H new ATOM 0 HG2 LYS A 4 -9.276 17.900 17.793 1.00 31.23 H new ATOM 0 HG3 LYS A 4 -8.583 18.485 19.293 1.00 31.23 H new ATOM 0 HD2 LYS A 4 -8.220 20.699 18.342 1.00 62.32 H new ATOM 0 HD3 LYS A 4 -8.677 20.143 16.744 1.00 62.32 H new ATOM 0 HE2 LYS A 4 -10.525 20.179 19.166 1.00 23.45 H new ATOM 0 HE3 LYS A 4 -10.503 21.399 17.908 1.00 23.45 H new ATOM 0 HZ1 LYS A 4 -12.199 19.965 17.287 1.00 75.04 H new ATOM 0 HZ2 LYS A 4 -10.903 19.450 16.319 1.00 75.04 H new ATOM 0 HZ3 LYS A 4 -11.332 18.566 17.704 1.00 75.04 H new ATOM 68 N GLN A 5 -8.413 15.087 17.749 1.00 32.33 N ATOM 69 CA GLN A 5 -9.104 14.061 16.977 1.00 24.41 C ATOM 70 C GLN A 5 -9.787 14.667 15.756 1.00 73.24 C ATOM 71 O GLN A 5 -10.612 15.573 15.878 1.00 42.42 O ATOM 72 CB GLN A 5 -10.135 13.344 17.850 1.00 22.53 C ATOM 73 CG GLN A 5 -10.606 12.019 17.271 1.00 71.14 C ATOM 74 CD GLN A 5 -9.499 10.987 17.199 1.00 13.53 C ATOM 75 OE1 GLN A 5 -9.103 10.412 18.213 1.00 1.10 O ATOM 76 NE2 GLN A 5 -8.992 10.745 15.995 1.00 53.10 N ATOM 0 H GLN A 5 -8.810 15.260 18.672 1.00 32.33 H new ATOM 0 HA GLN A 5 -8.363 13.338 16.635 1.00 24.41 H new ATOM 0 HB2 GLN A 5 -9.705 13.168 18.836 1.00 22.53 H new ATOM 0 HB3 GLN A 5 -10.997 13.997 17.990 1.00 22.53 H new ATOM 0 HG2 GLN A 5 -11.421 11.630 17.881 1.00 71.14 H new ATOM 0 HG3 GLN A 5 -11.007 12.186 16.271 1.00 71.14 H new ATOM 0 HE21 GLN A 5 -9.350 11.245 15.181 1.00 53.10 H new ATOM 0 HE22 GLN A 5 -8.245 10.060 15.885 1.00 53.10 H new ATOM 85 N LYS A 6 -9.439 14.162 14.577 1.00 33.02 N ATOM 86 CA LYS A 6 -10.019 14.652 13.333 1.00 53.03 C ATOM 87 C LYS A 6 -9.805 13.650 12.201 1.00 64.52 C ATOM 88 O LYS A 6 -8.886 12.835 12.249 1.00 23.24 O ATOM 89 CB LYS A 6 -9.405 16.002 12.956 1.00 1.14 C ATOM 90 CG LYS A 6 -7.921 15.927 12.637 1.00 65.30 C ATOM 91 CD LYS A 6 -7.355 17.295 12.292 1.00 53.43 C ATOM 92 CE LYS A 6 -5.844 17.248 12.130 1.00 10.53 C ATOM 93 NZ LYS A 6 -5.157 16.945 13.415 1.00 1.33 N ATOM 0 H LYS A 6 -8.757 13.413 14.457 1.00 33.02 H new ATOM 0 HA LYS A 6 -11.091 14.778 13.486 1.00 53.03 H new ATOM 0 HB2 LYS A 6 -9.934 16.404 12.092 1.00 1.14 H new ATOM 0 HB3 LYS A 6 -9.557 16.703 13.777 1.00 1.14 H new ATOM 0 HG2 LYS A 6 -7.384 15.515 13.492 1.00 65.30 H new ATOM 0 HG3 LYS A 6 -7.761 15.245 11.802 1.00 65.30 H new ATOM 0 HD2 LYS A 6 -7.810 17.656 11.370 1.00 53.43 H new ATOM 0 HD3 LYS A 6 -7.616 18.006 13.076 1.00 53.43 H new ATOM 0 HE2 LYS A 6 -5.582 16.491 11.391 1.00 10.53 H new ATOM 0 HE3 LYS A 6 -5.490 18.205 11.746 1.00 10.53 H new ATOM 0 HZ1 LYS A 6 -4.148 17.184 13.334 1.00 1.33 H new ATOM 0 HZ2 LYS A 6 -5.586 17.506 14.179 1.00 1.33 H new ATOM 0 HZ3 LYS A 6 -5.256 15.933 13.631 1.00 1.33 H new ATOM 107 N GLU A 7 -10.659 13.721 11.185 1.00 64.20 N ATOM 108 CA GLU A 7 -10.561 12.821 10.042 1.00 41.31 C ATOM 109 C GLU A 7 -10.311 13.601 8.755 1.00 31.32 C ATOM 110 O GLU A 7 -10.693 13.168 7.667 1.00 4.55 O ATOM 111 CB GLU A 7 -11.840 11.991 9.908 1.00 24.54 C ATOM 112 CG GLU A 7 -13.111 12.823 9.940 1.00 0.42 C ATOM 113 CD GLU A 7 -14.292 12.108 9.310 1.00 23.04 C ATOM 114 OE1 GLU A 7 -14.263 11.885 8.082 1.00 72.35 O ATOM 115 OE2 GLU A 7 -15.243 11.771 10.046 1.00 73.32 O ATOM 0 H GLU A 7 -11.426 14.392 11.130 1.00 64.20 H new ATOM 0 HA GLU A 7 -9.717 12.152 10.210 1.00 41.31 H new ATOM 0 HB2 GLU A 7 -11.805 11.433 8.972 1.00 24.54 H new ATOM 0 HB3 GLU A 7 -11.874 11.259 10.715 1.00 24.54 H new ATOM 0 HG2 GLU A 7 -13.351 13.073 10.973 1.00 0.42 H new ATOM 0 HG3 GLU A 7 -12.939 13.763 9.416 1.00 0.42 H new ATOM 122 N LYS A 8 -9.666 14.755 8.886 1.00 32.41 N ATOM 123 CA LYS A 8 -9.363 15.598 7.735 1.00 31.15 C ATOM 124 C LYS A 8 -7.856 15.768 7.567 1.00 51.02 C ATOM 125 O LYS A 8 -7.326 16.869 7.719 1.00 35.23 O ATOM 126 CB LYS A 8 -10.027 16.967 7.889 1.00 44.22 C ATOM 127 CG LYS A 8 -11.477 16.893 8.334 1.00 73.10 C ATOM 128 CD LYS A 8 -12.333 16.146 7.324 1.00 31.22 C ATOM 129 CE LYS A 8 -12.443 16.910 6.013 1.00 43.25 C ATOM 130 NZ LYS A 8 -13.646 16.505 5.235 1.00 62.14 N ATOM 0 H LYS A 8 -9.343 15.128 9.778 1.00 32.41 H new ATOM 0 HA LYS A 8 -9.758 15.109 6.845 1.00 31.15 H new ATOM 0 HB2 LYS A 8 -9.463 17.556 8.613 1.00 44.22 H new ATOM 0 HB3 LYS A 8 -9.974 17.496 6.938 1.00 44.22 H new ATOM 0 HG2 LYS A 8 -11.537 16.395 9.302 1.00 73.10 H new ATOM 0 HG3 LYS A 8 -11.869 17.901 8.470 1.00 73.10 H new ATOM 0 HD2 LYS A 8 -11.903 15.162 7.138 1.00 31.22 H new ATOM 0 HD3 LYS A 8 -13.329 15.985 7.737 1.00 31.22 H new ATOM 0 HE2 LYS A 8 -12.486 17.980 6.218 1.00 43.25 H new ATOM 0 HE3 LYS A 8 -11.548 16.736 5.415 1.00 43.25 H new ATOM 0 HZ1 LYS A 8 -13.685 17.048 4.349 1.00 62.14 H new ATOM 0 HZ2 LYS A 8 -13.593 15.490 5.017 1.00 62.14 H new ATOM 0 HZ3 LYS A 8 -14.502 16.694 5.795 1.00 62.14 H new ATOM 144 N SER A 9 -7.172 14.672 7.253 1.00 55.11 N ATOM 145 CA SER A 9 -5.726 14.701 7.067 1.00 72.02 C ATOM 146 C SER A 9 -5.370 15.081 5.633 1.00 72.31 C ATOM 147 O SER A 9 -4.909 14.247 4.854 1.00 30.11 O ATOM 148 CB SER A 9 -5.120 13.339 7.410 1.00 22.43 C ATOM 149 OG SER A 9 -6.042 12.292 7.159 1.00 10.23 O ATOM 0 H SER A 9 -7.596 13.754 7.122 1.00 55.11 H new ATOM 0 HA SER A 9 -5.313 15.455 7.737 1.00 72.02 H new ATOM 0 HB2 SER A 9 -4.216 13.181 6.821 1.00 22.43 H new ATOM 0 HB3 SER A 9 -4.824 13.323 8.459 1.00 22.43 H new ATOM 0 HG SER A 9 -5.630 11.432 7.385 1.00 10.23 H new ATOM 155 N ARG A 10 -5.587 16.348 5.293 1.00 12.34 N ATOM 156 CA ARG A 10 -5.291 16.840 3.953 1.00 71.11 C ATOM 157 C ARG A 10 -4.015 17.678 3.951 1.00 43.21 C ATOM 158 O ARG A 10 -3.320 17.768 2.938 1.00 0.23 O ATOM 159 CB ARG A 10 -6.460 17.672 3.422 1.00 30.23 C ATOM 160 CG ARG A 10 -6.773 18.893 4.271 1.00 54.54 C ATOM 161 CD ARG A 10 -7.957 19.669 3.714 1.00 71.22 C ATOM 162 NE ARG A 10 -7.743 20.075 2.328 1.00 60.23 N ATOM 163 CZ ARG A 10 -8.692 20.601 1.561 1.00 13.35 C ATOM 164 NH1 ARG A 10 -9.913 20.782 2.042 1.00 41.50 N ATOM 165 NH2 ARG A 10 -8.419 20.944 0.309 1.00 73.22 N ATOM 0 H ARG A 10 -5.966 17.051 5.927 1.00 12.34 H new ATOM 0 HA ARG A 10 -5.141 15.979 3.302 1.00 71.11 H new ATOM 0 HB2 ARG A 10 -6.233 17.995 2.406 1.00 30.23 H new ATOM 0 HB3 ARG A 10 -7.348 17.042 3.366 1.00 30.23 H new ATOM 0 HG2 ARG A 10 -6.989 18.582 5.293 1.00 54.54 H new ATOM 0 HG3 ARG A 10 -5.898 19.542 4.314 1.00 54.54 H new ATOM 0 HD2 ARG A 10 -8.855 19.054 3.777 1.00 71.22 H new ATOM 0 HD3 ARG A 10 -8.132 20.553 4.328 1.00 71.22 H new ATOM 0 HE ARG A 10 -6.814 19.948 1.926 1.00 60.23 H new ATOM 0 HH11 ARG A 10 -10.127 20.517 3.004 1.00 41.50 H new ATOM 0 HH12 ARG A 10 -10.639 21.186 1.451 1.00 41.50 H new ATOM 0 HH21 ARG A 10 -7.480 20.804 -0.065 1.00 73.22 H new ATOM 0 HH22 ARG A 10 -9.148 21.348 -0.280 1.00 73.22 H new ATOM 179 N LEU A 11 -3.714 18.289 5.092 1.00 54.03 N ATOM 180 CA LEU A 11 -2.522 19.120 5.222 1.00 74.22 C ATOM 181 C LEU A 11 -1.278 18.363 4.767 1.00 71.24 C ATOM 182 O LEU A 11 -1.305 17.142 4.613 1.00 42.23 O ATOM 183 CB LEU A 11 -2.352 19.579 6.672 1.00 35.24 C ATOM 184 CG LEU A 11 -3.192 20.784 7.097 1.00 11.24 C ATOM 185 CD1 LEU A 11 -4.578 20.339 7.536 1.00 60.05 C ATOM 186 CD2 LEU A 11 -2.497 21.551 8.213 1.00 32.23 C ATOM 0 H LEU A 11 -4.278 18.225 5.939 1.00 54.03 H new ATOM 0 HA LEU A 11 -2.647 19.994 4.583 1.00 74.22 H new ATOM 0 HB2 LEU A 11 -2.595 18.743 7.328 1.00 35.24 H new ATOM 0 HB3 LEU A 11 -1.301 19.818 6.836 1.00 35.24 H new ATOM 0 HG LEU A 11 -3.301 21.449 6.240 1.00 11.24 H new ATOM 0 HD11 LEU A 11 -5.162 21.209 7.835 1.00 60.05 H new ATOM 0 HD12 LEU A 11 -5.077 19.834 6.709 1.00 60.05 H new ATOM 0 HD13 LEU A 11 -4.490 19.654 8.379 1.00 60.05 H new ATOM 0 HD21 LEU A 11 -3.109 22.405 8.503 1.00 32.23 H new ATOM 0 HD22 LEU A 11 -2.358 20.896 9.073 1.00 32.23 H new ATOM 0 HD23 LEU A 11 -1.526 21.902 7.863 1.00 32.23 H new ATOM 198 N GLN A 12 -0.189 19.096 4.557 1.00 55.11 N ATOM 199 CA GLN A 12 1.064 18.493 4.121 1.00 23.23 C ATOM 200 C GLN A 12 1.408 17.277 4.974 1.00 23.43 C ATOM 201 O GLN A 12 1.589 16.175 4.457 1.00 4.31 O ATOM 202 CB GLN A 12 2.199 19.517 4.191 1.00 44.00 C ATOM 203 CG GLN A 12 2.260 20.440 2.985 1.00 41.04 C ATOM 204 CD GLN A 12 3.046 21.707 3.260 1.00 74.22 C ATOM 205 OE1 GLN A 12 2.493 22.707 3.721 1.00 31.43 O ATOM 206 NE2 GLN A 12 4.343 21.673 2.976 1.00 62.43 N ATOM 0 H GLN A 12 -0.150 20.108 4.682 1.00 55.11 H new ATOM 0 HA GLN A 12 0.941 18.167 3.088 1.00 23.23 H new ATOM 0 HB2 GLN A 12 2.080 20.118 5.093 1.00 44.00 H new ATOM 0 HB3 GLN A 12 3.148 18.989 4.283 1.00 44.00 H new ATOM 0 HG2 GLN A 12 2.714 19.909 2.148 1.00 41.04 H new ATOM 0 HG3 GLN A 12 1.247 20.704 2.682 1.00 41.04 H new ATOM 0 HE21 GLN A 12 4.760 20.823 2.595 1.00 62.43 H new ATOM 0 HE22 GLN A 12 4.922 22.497 3.138 1.00 62.43 H new ATOM 215 N GLY A 13 1.498 17.485 6.284 1.00 13.24 N ATOM 216 CA GLY A 13 1.821 16.396 7.188 1.00 74.32 C ATOM 217 C GLY A 13 0.984 15.159 6.927 1.00 5.12 C ATOM 218 O GLY A 13 1.447 14.036 7.121 1.00 65.11 O ATOM 0 H GLY A 13 1.353 18.388 6.736 1.00 13.24 H new ATOM 0 HA2 GLY A 13 2.877 16.145 7.087 1.00 74.32 H new ATOM 0 HA3 GLY A 13 1.669 16.724 8.216 1.00 74.32 H new ATOM 222 N GLY A 14 -0.254 15.365 6.489 1.00 62.54 N ATOM 223 CA GLY A 14 -1.139 14.250 6.212 1.00 10.42 C ATOM 224 C GLY A 14 -0.475 13.180 5.368 1.00 1.31 C ATOM 225 O GLY A 14 -0.758 11.991 5.524 1.00 72.42 O ATOM 0 H GLY A 14 -0.660 16.286 6.321 1.00 62.54 H new ATOM 0 HA2 GLY A 14 -1.472 13.812 7.153 1.00 10.42 H new ATOM 0 HA3 GLY A 14 -2.028 14.615 5.698 1.00 10.42 H new ATOM 229 N VAL A 15 0.410 13.601 4.469 1.00 11.30 N ATOM 230 CA VAL A 15 1.116 12.670 3.596 1.00 44.52 C ATOM 231 C VAL A 15 1.699 11.507 4.391 1.00 74.15 C ATOM 232 O VAL A 15 1.799 10.387 3.889 1.00 32.24 O ATOM 233 CB VAL A 15 2.250 13.373 2.827 1.00 3.35 C ATOM 234 CG1 VAL A 15 1.696 14.500 1.970 1.00 40.35 C ATOM 235 CG2 VAL A 15 3.304 13.895 3.792 1.00 12.20 C ATOM 0 H VAL A 15 0.655 14.581 4.326 1.00 11.30 H new ATOM 0 HA VAL A 15 0.386 12.288 2.882 1.00 44.52 H new ATOM 0 HB VAL A 15 2.723 12.646 2.167 1.00 3.35 H new ATOM 0 HG11 VAL A 15 2.512 14.985 1.434 1.00 40.35 H new ATOM 0 HG12 VAL A 15 0.982 14.095 1.253 1.00 40.35 H new ATOM 0 HG13 VAL A 15 1.196 15.230 2.607 1.00 40.35 H new ATOM 0 HG21 VAL A 15 4.098 14.389 3.232 1.00 12.20 H new ATOM 0 HG22 VAL A 15 2.847 14.608 4.479 1.00 12.20 H new ATOM 0 HG23 VAL A 15 3.723 13.063 4.358 1.00 12.20 H new ATOM 245 N LEU A 16 2.082 11.779 5.633 1.00 43.35 N ATOM 246 CA LEU A 16 2.655 10.754 6.500 1.00 72.34 C ATOM 247 C LEU A 16 1.807 9.487 6.478 1.00 34.13 C ATOM 248 O LEU A 16 2.328 8.377 6.584 1.00 20.32 O ATOM 249 CB LEU A 16 2.774 11.278 7.932 1.00 74.52 C ATOM 250 CG LEU A 16 3.892 12.291 8.185 1.00 11.02 C ATOM 251 CD1 LEU A 16 3.555 13.169 9.380 1.00 44.02 C ATOM 252 CD2 LEU A 16 5.219 11.578 8.401 1.00 74.24 C ATOM 0 H LEU A 16 2.006 12.701 6.063 1.00 43.35 H new ATOM 0 HA LEU A 16 3.649 10.510 6.126 1.00 72.34 H new ATOM 0 HB2 LEU A 16 1.825 11.737 8.210 1.00 74.52 H new ATOM 0 HB3 LEU A 16 2.924 10.428 8.598 1.00 74.52 H new ATOM 0 HG LEU A 16 3.985 12.929 7.306 1.00 11.02 H new ATOM 0 HD11 LEU A 16 4.361 13.884 9.545 1.00 44.02 H new ATOM 0 HD12 LEU A 16 2.627 13.707 9.186 1.00 44.02 H new ATOM 0 HD13 LEU A 16 3.435 12.546 10.267 1.00 44.02 H new ATOM 0 HD21 LEU A 16 6.003 12.314 8.579 1.00 74.24 H new ATOM 0 HD22 LEU A 16 5.140 10.916 9.263 1.00 74.24 H new ATOM 0 HD23 LEU A 16 5.466 10.993 7.515 1.00 74.24 H new ATOM 264 N VAL A 17 0.496 9.660 6.339 1.00 34.44 N ATOM 265 CA VAL A 17 -0.424 8.529 6.300 1.00 73.22 C ATOM 266 C VAL A 17 0.064 7.457 5.333 1.00 30.44 C ATOM 267 O VAL A 17 -0.151 6.265 5.553 1.00 73.01 O ATOM 268 CB VAL A 17 -1.840 8.972 5.886 1.00 24.31 C ATOM 269 CG1 VAL A 17 -2.384 10.004 6.863 1.00 34.31 C ATOM 270 CG2 VAL A 17 -1.832 9.522 4.467 1.00 42.45 C ATOM 0 H VAL A 17 0.047 10.572 6.252 1.00 34.44 H new ATOM 0 HA VAL A 17 -0.461 8.115 7.308 1.00 73.22 H new ATOM 0 HB VAL A 17 -2.496 8.102 5.911 1.00 24.31 H new ATOM 0 HG11 VAL A 17 -3.385 10.305 6.554 1.00 34.31 H new ATOM 0 HG12 VAL A 17 -2.427 9.571 7.863 1.00 34.31 H new ATOM 0 HG13 VAL A 17 -1.730 10.876 6.873 1.00 34.31 H new ATOM 0 HG21 VAL A 17 -2.840 9.830 4.191 1.00 42.45 H new ATOM 0 HG22 VAL A 17 -1.163 10.380 4.413 1.00 42.45 H new ATOM 0 HG23 VAL A 17 -1.487 8.750 3.779 1.00 42.45 H new ATOM 280 N ASN A 18 0.723 7.888 4.263 1.00 33.32 N ATOM 281 CA ASN A 18 1.242 6.964 3.261 1.00 55.41 C ATOM 282 C ASN A 18 2.018 5.827 3.920 1.00 20.54 C ATOM 283 O ASN A 18 2.021 4.698 3.430 1.00 60.12 O ATOM 284 CB ASN A 18 2.143 7.705 2.271 1.00 14.01 C ATOM 285 CG ASN A 18 1.378 8.222 1.068 1.00 13.32 C ATOM 286 OD1 ASN A 18 0.547 7.514 0.496 1.00 44.31 O ATOM 287 ND2 ASN A 18 1.654 9.460 0.678 1.00 20.42 N ATOM 0 H ASN A 18 0.910 8.871 4.067 1.00 33.32 H new ATOM 0 HA ASN A 18 0.395 6.538 2.722 1.00 55.41 H new ATOM 0 HB2 ASN A 18 2.625 8.541 2.778 1.00 14.01 H new ATOM 0 HB3 ASN A 18 2.935 7.036 1.934 1.00 14.01 H new ATOM 0 HD21 ASN A 18 1.170 9.861 -0.125 1.00 20.42 H new ATOM 0 HD22 ASN A 18 2.350 10.010 1.182 1.00 20.42 H new ATOM 294 N GLU A 19 2.676 6.135 5.033 1.00 44.42 N ATOM 295 CA GLU A 19 3.455 5.139 5.759 1.00 2.12 C ATOM 296 C GLU A 19 2.649 3.860 5.965 1.00 12.23 C ATOM 297 O GLU A 19 3.212 2.772 6.091 1.00 55.32 O ATOM 298 CB GLU A 19 3.902 5.696 7.113 1.00 70.40 C ATOM 299 CG GLU A 19 2.871 5.521 8.214 1.00 20.42 C ATOM 300 CD GLU A 19 3.075 6.488 9.364 1.00 3.24 C ATOM 301 OE1 GLU A 19 3.105 7.710 9.114 1.00 63.31 O ATOM 302 OE2 GLU A 19 3.206 6.020 10.515 1.00 62.12 O ATOM 0 H GLU A 19 2.685 7.065 5.451 1.00 44.42 H new ATOM 0 HA GLU A 19 4.336 4.900 5.163 1.00 2.12 H new ATOM 0 HB2 GLU A 19 4.827 5.203 7.412 1.00 70.40 H new ATOM 0 HB3 GLU A 19 4.127 6.757 7.003 1.00 70.40 H new ATOM 0 HG2 GLU A 19 1.873 5.662 7.798 1.00 20.42 H new ATOM 0 HG3 GLU A 19 2.917 4.499 8.591 1.00 20.42 H new ATOM 309 N ILE A 20 1.327 4.000 5.999 1.00 24.20 N ATOM 310 CA ILE A 20 0.444 2.857 6.189 1.00 4.30 C ATOM 311 C ILE A 20 0.838 1.699 5.279 1.00 74.40 C ATOM 312 O ILE A 20 0.830 0.539 5.691 1.00 4.34 O ATOM 313 CB ILE A 20 -1.026 3.231 5.920 1.00 20.32 C ATOM 314 CG1 ILE A 20 -1.937 2.029 6.182 1.00 44.12 C ATOM 315 CG2 ILE A 20 -1.192 3.726 4.491 1.00 51.52 C ATOM 316 CD1 ILE A 20 -2.820 2.196 7.400 1.00 21.52 C ATOM 0 H ILE A 20 0.845 4.893 5.897 1.00 24.20 H new ATOM 0 HA ILE A 20 0.547 2.548 7.229 1.00 4.30 H new ATOM 0 HB ILE A 20 -1.312 4.035 6.599 1.00 20.32 H new ATOM 0 HG12 ILE A 20 -2.566 1.862 5.307 1.00 44.12 H new ATOM 0 HG13 ILE A 20 -1.322 1.138 6.308 1.00 44.12 H new ATOM 0 HG21 ILE A 20 -2.236 3.987 4.315 1.00 51.52 H new ATOM 0 HG22 ILE A 20 -0.567 4.606 4.336 1.00 51.52 H new ATOM 0 HG23 ILE A 20 -0.892 2.941 3.797 1.00 51.52 H new ATOM 0 HD11 ILE A 20 -3.439 1.307 7.526 1.00 21.52 H new ATOM 0 HD12 ILE A 20 -2.198 2.333 8.284 1.00 21.52 H new ATOM 0 HD13 ILE A 20 -3.460 3.068 7.268 1.00 21.52 H new ATOM 328 N LEU A 21 1.184 2.023 4.037 1.00 55.20 N ATOM 329 CA LEU A 21 1.584 1.010 3.066 1.00 33.40 C ATOM 330 C LEU A 21 2.648 0.086 3.650 1.00 40.22 C ATOM 331 O LEU A 21 2.574 -1.133 3.503 1.00 13.30 O ATOM 332 CB LEU A 21 2.112 1.676 1.794 1.00 11.20 C ATOM 333 CG LEU A 21 3.351 2.555 1.961 1.00 63.23 C ATOM 334 CD1 LEU A 21 4.616 1.754 1.697 1.00 12.35 C ATOM 335 CD2 LEU A 21 3.278 3.761 1.036 1.00 61.44 C ATOM 0 H LEU A 21 1.196 2.978 3.679 1.00 55.20 H new ATOM 0 HA LEU A 21 0.707 0.412 2.819 1.00 33.40 H new ATOM 0 HB2 LEU A 21 2.340 0.896 1.067 1.00 11.20 H new ATOM 0 HB3 LEU A 21 1.314 2.285 1.369 1.00 11.20 H new ATOM 0 HG LEU A 21 3.382 2.913 2.990 1.00 63.23 H new ATOM 0 HD11 LEU A 21 5.487 2.398 1.821 1.00 12.35 H new ATOM 0 HD12 LEU A 21 4.675 0.924 2.401 1.00 12.35 H new ATOM 0 HD13 LEU A 21 4.594 1.365 0.679 1.00 12.35 H new ATOM 0 HD21 LEU A 21 4.168 4.376 1.168 1.00 61.44 H new ATOM 0 HD22 LEU A 21 3.221 3.423 0.001 1.00 61.44 H new ATOM 0 HD23 LEU A 21 2.392 4.350 1.275 1.00 61.44 H new ATOM 347 N ASN A 22 3.637 0.676 4.314 1.00 62.12 N ATOM 348 CA ASN A 22 4.716 -0.094 4.921 1.00 43.53 C ATOM 349 C ASN A 22 4.159 -1.216 5.793 1.00 33.21 C ATOM 350 O ASN A 22 4.334 -2.397 5.490 1.00 63.02 O ATOM 351 CB ASN A 22 5.615 0.819 5.758 1.00 51.43 C ATOM 352 CG ASN A 22 7.029 0.890 5.218 1.00 4.15 C ATOM 353 OD1 ASN A 22 7.747 -0.111 5.196 1.00 71.42 O ATOM 354 ND2 ASN A 22 7.438 2.076 4.782 1.00 14.44 N ATOM 0 H ASN A 22 3.713 1.685 4.445 1.00 62.12 H new ATOM 0 HA ASN A 22 5.307 -0.539 4.120 1.00 43.53 H new ATOM 0 HB2 ASN A 22 5.188 1.821 5.783 1.00 51.43 H new ATOM 0 HB3 ASN A 22 5.639 0.457 6.786 1.00 51.43 H new ATOM 0 HD21 ASN A 22 8.381 2.185 4.410 1.00 14.44 H new ATOM 0 HD22 ASN A 22 6.809 2.878 4.819 1.00 14.44 H new ATOM 361 N HIS A 23 3.488 -0.839 6.876 1.00 44.14 N ATOM 362 CA HIS A 23 2.904 -1.813 7.792 1.00 72.40 C ATOM 363 C HIS A 23 2.040 -2.818 7.036 1.00 42.01 C ATOM 364 O HIS A 23 2.054 -4.012 7.337 1.00 54.03 O ATOM 365 CB HIS A 23 2.068 -1.105 8.858 1.00 22.41 C ATOM 366 CG HIS A 23 0.592 -1.290 8.683 1.00 61.51 C ATOM 367 ND1 HIS A 23 -0.205 -0.388 8.009 1.00 32.34 N ATOM 368 CD2 HIS A 23 -0.232 -2.280 9.098 1.00 35.43 C ATOM 369 CE1 HIS A 23 -1.454 -0.816 8.018 1.00 50.45 C ATOM 370 NE2 HIS A 23 -1.498 -1.963 8.671 1.00 24.31 N ATOM 0 H HIS A 23 3.335 0.134 7.141 1.00 44.14 H new ATOM 0 HA HIS A 23 3.717 -2.352 8.278 1.00 72.40 H new ATOM 0 HB2 HIS A 23 2.358 -1.476 9.841 1.00 22.41 H new ATOM 0 HB3 HIS A 23 2.297 -0.039 8.839 1.00 22.41 H new ATOM 0 HD1 HIS A 23 0.120 0.475 7.572 1.00 32.34 H new ATOM 0 HD2 HIS A 23 0.053 -3.157 9.661 1.00 35.43 H new ATOM 0 HE1 HIS A 23 -2.297 -0.313 7.568 1.00 50.45 H new ATOM 378 N MET A 24 1.289 -2.328 6.056 1.00 64.43 N ATOM 379 CA MET A 24 0.420 -3.184 5.257 1.00 1.32 C ATOM 380 C MET A 24 1.188 -4.387 4.719 1.00 12.21 C ATOM 381 O MET A 24 0.622 -5.465 4.530 1.00 71.24 O ATOM 382 CB MET A 24 -0.188 -2.392 4.099 1.00 64.43 C ATOM 383 CG MET A 24 -1.698 -2.245 4.189 1.00 41.52 C ATOM 384 SD MET A 24 -2.574 -3.382 3.098 1.00 35.35 S ATOM 385 CE MET A 24 -4.273 -3.043 3.547 1.00 2.52 C ATOM 0 H MET A 24 1.264 -1.342 5.796 1.00 64.43 H new ATOM 0 HA MET A 24 -0.383 -3.546 5.900 1.00 1.32 H new ATOM 0 HB2 MET A 24 0.264 -1.401 4.071 1.00 64.43 H new ATOM 0 HB3 MET A 24 0.065 -2.885 3.160 1.00 64.43 H new ATOM 0 HG2 MET A 24 -2.015 -2.418 5.217 1.00 41.52 H new ATOM 0 HG3 MET A 24 -1.975 -1.221 3.938 1.00 41.52 H new ATOM 0 HE1 MET A 24 -4.938 -3.672 2.955 1.00 2.52 H new ATOM 0 HE2 MET A 24 -4.419 -3.256 4.606 1.00 2.52 H new ATOM 0 HE3 MET A 24 -4.498 -1.994 3.354 1.00 2.52 H new ATOM 395 N LYS A 25 2.480 -4.198 4.474 1.00 74.25 N ATOM 396 CA LYS A 25 3.326 -5.267 3.957 1.00 70.15 C ATOM 397 C LYS A 25 3.129 -6.550 4.757 1.00 14.20 C ATOM 398 O LYS A 25 2.942 -7.625 4.187 1.00 54.23 O ATOM 399 CB LYS A 25 4.797 -4.847 4.002 1.00 75.31 C ATOM 400 CG LYS A 25 5.742 -5.877 3.406 1.00 55.33 C ATOM 401 CD LYS A 25 5.984 -5.623 1.927 1.00 2.31 C ATOM 402 CE LYS A 25 7.157 -6.438 1.408 1.00 14.24 C ATOM 403 NZ LYS A 25 7.359 -6.249 -0.056 1.00 31.11 N ATOM 0 H LYS A 25 2.965 -3.313 4.625 1.00 74.25 H new ATOM 0 HA LYS A 25 3.039 -5.456 2.923 1.00 70.15 H new ATOM 0 HB2 LYS A 25 4.914 -3.905 3.465 1.00 75.31 H new ATOM 0 HB3 LYS A 25 5.082 -4.661 5.038 1.00 75.31 H new ATOM 0 HG2 LYS A 25 6.692 -5.853 3.940 1.00 55.33 H new ATOM 0 HG3 LYS A 25 5.326 -6.875 3.541 1.00 55.33 H new ATOM 0 HD2 LYS A 25 5.086 -5.874 1.362 1.00 2.31 H new ATOM 0 HD3 LYS A 25 6.176 -4.562 1.765 1.00 2.31 H new ATOM 0 HE2 LYS A 25 8.064 -6.149 1.940 1.00 14.24 H new ATOM 0 HE3 LYS A 25 6.987 -7.494 1.618 1.00 14.24 H new ATOM 0 HZ1 LYS A 25 8.168 -6.821 -0.372 1.00 31.11 H new ATOM 0 HZ2 LYS A 25 6.503 -6.548 -0.566 1.00 31.11 H new ATOM 0 HZ3 LYS A 25 7.547 -5.245 -0.254 1.00 31.11 H new ATOM 417 N ARG A 26 3.170 -6.431 6.079 1.00 23.43 N ATOM 418 CA ARG A 26 2.996 -7.582 6.957 1.00 52.14 C ATOM 419 C ARG A 26 1.775 -8.399 6.544 1.00 4.05 C ATOM 420 O ARG A 26 1.878 -9.597 6.282 1.00 12.41 O ATOM 421 CB ARG A 26 2.852 -7.126 8.409 1.00 41.32 C ATOM 422 CG ARG A 26 4.134 -6.567 9.003 1.00 1.42 C ATOM 423 CD ARG A 26 4.150 -6.699 10.518 1.00 31.44 C ATOM 424 NE ARG A 26 3.041 -5.983 11.142 1.00 11.12 N ATOM 425 CZ ARG A 26 3.023 -4.667 11.320 1.00 41.21 C ATOM 426 NH1 ARG A 26 4.049 -3.927 10.923 1.00 10.32 N ATOM 427 NH2 ARG A 26 1.977 -4.089 11.896 1.00 24.02 N ATOM 0 H ARG A 26 3.322 -5.548 6.567 1.00 23.43 H new ATOM 0 HA ARG A 26 3.881 -8.213 6.869 1.00 52.14 H new ATOM 0 HB2 ARG A 26 2.073 -6.365 8.466 1.00 41.32 H new ATOM 0 HB3 ARG A 26 2.519 -7.969 9.014 1.00 41.32 H new ATOM 0 HG2 ARG A 26 4.991 -7.093 8.582 1.00 1.42 H new ATOM 0 HG3 ARG A 26 4.237 -5.518 8.727 1.00 1.42 H new ATOM 0 HD2 ARG A 26 4.100 -7.753 10.790 1.00 31.44 H new ATOM 0 HD3 ARG A 26 5.093 -6.314 10.905 1.00 31.44 H new ATOM 0 HE ARG A 26 2.236 -6.523 11.459 1.00 11.12 H new ATOM 0 HH11 ARG A 26 4.855 -4.368 10.480 1.00 10.32 H new ATOM 0 HH12 ARG A 26 4.033 -2.916 11.061 1.00 10.32 H new ATOM 0 HH21 ARG A 26 1.186 -4.655 12.202 1.00 24.02 H new ATOM 0 HH22 ARG A 26 1.964 -3.078 12.032 1.00 24.02 H new ATOM 441 N ALA A 27 0.621 -7.743 6.491 1.00 51.22 N ATOM 442 CA ALA A 27 -0.619 -8.408 6.110 1.00 71.24 C ATOM 443 C ALA A 27 -0.454 -9.166 4.796 1.00 4.01 C ATOM 444 O ALA A 27 -1.093 -10.195 4.577 1.00 51.45 O ATOM 445 CB ALA A 27 -1.748 -7.395 5.998 1.00 50.14 C ATOM 0 H ALA A 27 0.519 -6.751 6.707 1.00 51.22 H new ATOM 0 HA ALA A 27 -0.869 -9.130 6.887 1.00 71.24 H new ATOM 0 HB1 ALA A 27 -2.668 -7.905 5.713 1.00 50.14 H new ATOM 0 HB2 ALA A 27 -1.890 -6.901 6.959 1.00 50.14 H new ATOM 0 HB3 ALA A 27 -1.496 -6.652 5.242 1.00 50.14 H new ATOM 451 N THR A 28 0.407 -8.650 3.926 1.00 53.03 N ATOM 452 CA THR A 28 0.655 -9.278 2.633 1.00 42.15 C ATOM 453 C THR A 28 -0.637 -9.811 2.025 1.00 42.00 C ATOM 454 O THR A 28 -0.638 -10.844 1.355 1.00 23.24 O ATOM 455 CB THR A 28 1.668 -10.431 2.753 1.00 13.45 C ATOM 456 OG1 THR A 28 2.578 -10.174 3.828 1.00 44.35 O ATOM 457 CG2 THR A 28 2.443 -10.608 1.456 1.00 41.52 C ATOM 0 H THR A 28 0.945 -7.799 4.092 1.00 53.03 H new ATOM 0 HA THR A 28 1.069 -8.508 1.982 1.00 42.15 H new ATOM 0 HB THR A 28 1.117 -11.349 2.956 1.00 13.45 H new ATOM 0 HG1 THR A 28 2.989 -9.293 3.705 1.00 44.35 H new ATOM 0 HG21 THR A 28 3.152 -11.428 1.565 1.00 41.52 H new ATOM 0 HG22 THR A 28 1.750 -10.833 0.646 1.00 41.52 H new ATOM 0 HG23 THR A 28 2.983 -9.689 1.227 1.00 41.52 H new ATOM 465 N GLN A 29 -1.736 -9.102 2.262 1.00 70.40 N ATOM 466 CA GLN A 29 -3.034 -9.505 1.736 1.00 3.52 C ATOM 467 C GLN A 29 -3.147 -9.175 0.252 1.00 43.43 C ATOM 468 O GLN A 29 -4.129 -9.534 -0.400 1.00 34.10 O ATOM 469 CB GLN A 29 -4.158 -8.817 2.512 1.00 42.43 C ATOM 470 CG GLN A 29 -4.327 -7.347 2.161 1.00 53.43 C ATOM 471 CD GLN A 29 -5.625 -7.067 1.429 1.00 53.41 C ATOM 472 OE1 GLN A 29 -5.631 -6.438 0.371 1.00 62.13 O ATOM 473 NE2 GLN A 29 -6.734 -7.535 1.990 1.00 53.33 N ATOM 0 H GLN A 29 -1.753 -8.245 2.815 1.00 70.40 H new ATOM 0 HA GLN A 29 -3.127 -10.584 1.856 1.00 3.52 H new ATOM 0 HB2 GLN A 29 -5.095 -9.339 2.317 1.00 42.43 H new ATOM 0 HB3 GLN A 29 -3.959 -8.907 3.580 1.00 42.43 H new ATOM 0 HG2 GLN A 29 -4.294 -6.753 3.074 1.00 53.43 H new ATOM 0 HG3 GLN A 29 -3.489 -7.026 1.542 1.00 53.43 H new ATOM 0 HE21 GLN A 29 -6.683 -8.051 2.868 1.00 53.33 H new ATOM 0 HE22 GLN A 29 -7.637 -7.378 1.543 1.00 53.33 H new ATOM 482 N ILE A 30 -2.139 -8.490 -0.275 1.00 31.23 N ATOM 483 CA ILE A 30 -2.126 -8.112 -1.683 1.00 24.02 C ATOM 484 C ILE A 30 -3.262 -7.147 -2.003 1.00 62.53 C ATOM 485 O ILE A 30 -4.256 -7.505 -2.633 1.00 14.34 O ATOM 486 CB ILE A 30 -2.243 -9.346 -2.598 1.00 31.30 C ATOM 487 CG1 ILE A 30 -1.252 -10.427 -2.162 1.00 22.44 C ATOM 488 CG2 ILE A 30 -2.003 -8.954 -4.048 1.00 31.13 C ATOM 489 CD1 ILE A 30 -1.912 -11.643 -1.553 1.00 14.52 C ATOM 0 H ILE A 30 -1.320 -8.185 0.251 1.00 31.23 H new ATOM 0 HA ILE A 30 -1.171 -7.620 -1.869 1.00 24.02 H new ATOM 0 HB ILE A 30 -3.252 -9.749 -2.513 1.00 31.30 H new ATOM 0 HG12 ILE A 30 -0.663 -10.738 -3.025 1.00 22.44 H new ATOM 0 HG13 ILE A 30 -0.557 -10.001 -1.439 1.00 22.44 H new ATOM 0 HG21 ILE A 30 -2.089 -9.836 -4.682 1.00 31.13 H new ATOM 0 HG22 ILE A 30 -2.744 -8.215 -4.352 1.00 31.13 H new ATOM 0 HG23 ILE A 30 -1.004 -8.530 -4.150 1.00 31.13 H new ATOM 0 HD11 ILE A 30 -1.149 -12.367 -1.268 1.00 14.52 H new ATOM 0 HD12 ILE A 30 -2.478 -11.346 -0.670 1.00 14.52 H new ATOM 0 HD13 ILE A 30 -2.586 -12.094 -2.281 1.00 14.52 H new ATOM 501 N PRO A 31 -3.111 -5.889 -1.562 1.00 31.03 N ATOM 502 CA PRO A 31 -4.113 -4.844 -1.792 1.00 53.42 C ATOM 503 C PRO A 31 -4.188 -4.425 -3.256 1.00 70.43 C ATOM 504 O PRO A 31 -3.661 -3.380 -3.640 1.00 14.33 O ATOM 505 CB PRO A 31 -3.618 -3.682 -0.928 1.00 62.35 C ATOM 506 CG PRO A 31 -2.150 -3.899 -0.804 1.00 11.14 C ATOM 507 CD PRO A 31 -1.951 -5.390 -0.804 1.00 42.02 C ATOM 0 HA PRO A 31 -5.119 -5.181 -1.541 1.00 53.42 H new ATOM 0 HB2 PRO A 31 -3.838 -2.721 -1.393 1.00 62.35 H new ATOM 0 HB3 PRO A 31 -4.102 -3.681 0.049 1.00 62.35 H new ATOM 0 HG2 PRO A 31 -1.615 -3.434 -1.632 1.00 11.14 H new ATOM 0 HG3 PRO A 31 -1.766 -3.454 0.114 1.00 11.14 H new ATOM 0 HD2 PRO A 31 -1.010 -5.670 -1.278 1.00 42.02 H new ATOM 0 HD3 PRO A 31 -1.929 -5.793 0.209 1.00 42.02 H new ATOM 515 N SER A 32 -4.845 -5.245 -4.069 1.00 12.04 N ATOM 516 CA SER A 32 -4.986 -4.961 -5.493 1.00 2.11 C ATOM 517 C SER A 32 -6.004 -3.850 -5.726 1.00 72.02 C ATOM 518 O SER A 32 -5.958 -3.153 -6.741 1.00 63.10 O ATOM 519 CB SER A 32 -5.408 -6.223 -6.247 1.00 55.13 C ATOM 520 OG SER A 32 -5.285 -6.046 -7.647 1.00 51.11 O ATOM 0 H SER A 32 -5.289 -6.112 -3.766 1.00 12.04 H new ATOM 0 HA SER A 32 -4.019 -4.629 -5.870 1.00 2.11 H new ATOM 0 HB2 SER A 32 -4.792 -7.064 -5.928 1.00 55.13 H new ATOM 0 HB3 SER A 32 -6.440 -6.471 -5.998 1.00 55.13 H new ATOM 0 HG SER A 32 -5.559 -6.867 -8.106 1.00 51.11 H new ATOM 526 N TYR A 33 -6.924 -3.691 -4.781 1.00 25.41 N ATOM 527 CA TYR A 33 -7.956 -2.666 -4.884 1.00 41.24 C ATOM 528 C TYR A 33 -7.337 -1.272 -4.941 1.00 20.14 C ATOM 529 O TYR A 33 -6.128 -1.124 -5.118 1.00 44.30 O ATOM 530 CB TYR A 33 -8.918 -2.760 -3.698 1.00 30.42 C ATOM 531 CG TYR A 33 -8.372 -2.152 -2.427 1.00 45.12 C ATOM 532 CD1 TYR A 33 -7.045 -2.335 -2.058 1.00 14.01 C ATOM 533 CD2 TYR A 33 -9.185 -1.393 -1.592 1.00 12.23 C ATOM 534 CE1 TYR A 33 -6.544 -1.782 -0.897 1.00 22.14 C ATOM 535 CE2 TYR A 33 -8.690 -0.834 -0.430 1.00 4.40 C ATOM 536 CZ TYR A 33 -7.370 -1.033 -0.086 1.00 63.42 C ATOM 537 OH TYR A 33 -6.873 -0.479 1.072 1.00 60.32 O ATOM 0 H TYR A 33 -6.976 -4.259 -3.935 1.00 25.41 H new ATOM 0 HA TYR A 33 -8.509 -2.836 -5.807 1.00 41.24 H new ATOM 0 HB2 TYR A 33 -9.852 -2.261 -3.958 1.00 30.42 H new ATOM 0 HB3 TYR A 33 -9.156 -3.808 -3.516 1.00 30.42 H new ATOM 0 HD1 TYR A 33 -6.394 -2.920 -2.691 1.00 14.01 H new ATOM 0 HD2 TYR A 33 -10.221 -1.238 -1.857 1.00 12.23 H new ATOM 0 HE1 TYR A 33 -5.510 -1.935 -0.625 1.00 22.14 H new ATOM 0 HE2 TYR A 33 -9.334 -0.244 0.206 1.00 4.40 H new ATOM 0 HH TYR A 33 -7.584 0.019 1.528 1.00 60.32 H new ATOM 547 N LYS A 34 -8.176 -0.253 -4.791 1.00 3.14 N ATOM 548 CA LYS A 34 -7.714 1.129 -4.822 1.00 70.15 C ATOM 549 C LYS A 34 -8.143 1.876 -3.563 1.00 22.21 C ATOM 550 O LYS A 34 -7.459 2.794 -3.109 1.00 13.22 O ATOM 551 CB LYS A 34 -8.260 1.842 -6.061 1.00 51.02 C ATOM 552 CG LYS A 34 -9.777 1.837 -6.147 1.00 63.50 C ATOM 553 CD LYS A 34 -10.385 2.975 -5.344 1.00 61.50 C ATOM 554 CE LYS A 34 -11.208 3.902 -6.225 1.00 5.44 C ATOM 555 NZ LYS A 34 -12.445 3.240 -6.722 1.00 34.31 N ATOM 0 H LYS A 34 -9.180 -0.359 -4.647 1.00 3.14 H new ATOM 0 HA LYS A 34 -6.625 1.121 -4.864 1.00 70.15 H new ATOM 0 HB2 LYS A 34 -7.908 2.874 -6.061 1.00 51.02 H new ATOM 0 HB3 LYS A 34 -7.852 1.366 -6.953 1.00 51.02 H new ATOM 0 HG2 LYS A 34 -10.083 1.922 -7.190 1.00 63.50 H new ATOM 0 HG3 LYS A 34 -10.160 0.885 -5.779 1.00 63.50 H new ATOM 0 HD2 LYS A 34 -11.016 2.568 -4.554 1.00 61.50 H new ATOM 0 HD3 LYS A 34 -9.592 3.543 -4.858 1.00 61.50 H new ATOM 0 HE2 LYS A 34 -11.476 4.796 -5.662 1.00 5.44 H new ATOM 0 HE3 LYS A 34 -10.605 4.228 -7.072 1.00 5.44 H new ATOM 0 HZ1 LYS A 34 -12.995 3.915 -7.291 1.00 34.31 H new ATOM 0 HZ2 LYS A 34 -12.188 2.421 -7.309 1.00 34.31 H new ATOM 0 HZ3 LYS A 34 -13.017 2.921 -5.914 1.00 34.31 H new ATOM 569 N LYS A 35 -9.278 1.475 -3.002 1.00 44.23 N ATOM 570 CA LYS A 35 -9.797 2.104 -1.792 1.00 10.53 C ATOM 571 C LYS A 35 -8.718 2.192 -0.718 1.00 50.15 C ATOM 572 O LYS A 35 -7.610 1.684 -0.894 1.00 21.52 O ATOM 573 CB LYS A 35 -10.998 1.318 -1.260 1.00 53.22 C ATOM 574 CG LYS A 35 -12.281 2.129 -1.207 1.00 1.33 C ATOM 575 CD LYS A 35 -13.123 1.924 -2.456 1.00 34.44 C ATOM 576 CE LYS A 35 -13.790 0.557 -2.461 1.00 32.33 C ATOM 577 NZ LYS A 35 -14.567 0.323 -3.709 1.00 60.52 N ATOM 0 H LYS A 35 -9.857 0.718 -3.365 1.00 44.23 H new ATOM 0 HA LYS A 35 -10.115 3.115 -2.046 1.00 10.53 H new ATOM 0 HB2 LYS A 35 -11.157 0.443 -1.890 1.00 53.22 H new ATOM 0 HB3 LYS A 35 -10.768 0.952 -0.259 1.00 53.22 H new ATOM 0 HG2 LYS A 35 -12.858 1.842 -0.327 1.00 1.33 H new ATOM 0 HG3 LYS A 35 -12.040 3.187 -1.099 1.00 1.33 H new ATOM 0 HD2 LYS A 35 -13.885 2.702 -2.514 1.00 34.44 H new ATOM 0 HD3 LYS A 35 -12.494 2.026 -3.341 1.00 34.44 H new ATOM 0 HE2 LYS A 35 -13.031 -0.218 -2.355 1.00 32.33 H new ATOM 0 HE3 LYS A 35 -14.453 0.473 -1.600 1.00 32.33 H new ATOM 0 HZ1 LYS A 35 -15.006 -0.619 -3.673 1.00 60.52 H new ATOM 0 HZ2 LYS A 35 -15.308 1.047 -3.797 1.00 60.52 H new ATOM 0 HZ3 LYS A 35 -13.930 0.377 -4.530 1.00 60.52 H new ATOM 591 N LEU A 36 -9.049 2.838 0.395 1.00 33.20 N ATOM 592 CA LEU A 36 -8.107 2.992 1.498 1.00 53.33 C ATOM 593 C LEU A 36 -8.742 2.568 2.819 1.00 53.22 C ATOM 594 O LEU A 36 -8.359 1.555 3.406 1.00 72.13 O ATOM 595 CB LEU A 36 -7.632 4.443 1.590 1.00 4.33 C ATOM 596 CG LEU A 36 -6.505 4.718 2.587 1.00 22.11 C ATOM 597 CD1 LEU A 36 -5.526 5.733 2.018 1.00 21.53 C ATOM 598 CD2 LEU A 36 -7.071 5.207 3.912 1.00 15.23 C ATOM 0 H LEU A 36 -9.962 3.263 0.557 1.00 33.20 H new ATOM 0 HA LEU A 36 -7.250 2.347 1.304 1.00 53.33 H new ATOM 0 HB2 LEU A 36 -7.300 4.759 0.601 1.00 4.33 H new ATOM 0 HB3 LEU A 36 -8.485 5.068 1.855 1.00 4.33 H new ATOM 0 HG LEU A 36 -5.969 3.786 2.766 1.00 22.11 H new ATOM 0 HD11 LEU A 36 -4.731 5.916 2.741 1.00 21.53 H new ATOM 0 HD12 LEU A 36 -5.095 5.345 1.095 1.00 21.53 H new ATOM 0 HD13 LEU A 36 -6.049 6.666 1.810 1.00 21.53 H new ATOM 0 HD21 LEU A 36 -6.254 5.397 4.608 1.00 15.23 H new ATOM 0 HD22 LEU A 36 -7.632 6.127 3.750 1.00 15.23 H new ATOM 0 HD23 LEU A 36 -7.733 4.447 4.328 1.00 15.23 H new ATOM 610 N ILE A 37 -9.715 3.346 3.278 1.00 52.54 N ATOM 611 CA ILE A 37 -10.405 3.049 4.527 1.00 51.44 C ATOM 612 C ILE A 37 -11.215 1.761 4.415 1.00 33.43 C ATOM 613 O ILE A 37 -11.182 1.083 3.388 1.00 63.25 O ATOM 614 CB ILE A 37 -11.345 4.198 4.939 1.00 15.42 C ATOM 615 CG1 ILE A 37 -12.395 4.440 3.853 1.00 72.34 C ATOM 616 CG2 ILE A 37 -10.547 5.465 5.205 1.00 40.14 C ATOM 617 CD1 ILE A 37 -13.556 5.294 4.315 1.00 13.03 C ATOM 0 H ILE A 37 -10.044 4.187 2.804 1.00 52.54 H new ATOM 0 HA ILE A 37 -9.636 2.928 5.290 1.00 51.44 H new ATOM 0 HB ILE A 37 -11.859 3.917 5.858 1.00 15.42 H new ATOM 0 HG12 ILE A 37 -11.918 4.920 2.999 1.00 72.34 H new ATOM 0 HG13 ILE A 37 -12.776 3.479 3.507 1.00 72.34 H new ATOM 0 HG21 ILE A 37 -11.225 6.268 5.495 1.00 40.14 H new ATOM 0 HG22 ILE A 37 -9.834 5.284 6.009 1.00 40.14 H new ATOM 0 HG23 ILE A 37 -10.009 5.753 4.302 1.00 40.14 H new ATOM 0 HD11 ILE A 37 -14.261 5.424 3.494 1.00 13.03 H new ATOM 0 HD12 ILE A 37 -14.058 4.805 5.150 1.00 13.03 H new ATOM 0 HD13 ILE A 37 -13.187 6.269 4.634 1.00 13.03 H new ATOM 629 N MET A 38 -11.941 1.431 5.477 1.00 52.21 N ATOM 630 CA MET A 38 -12.762 0.225 5.497 1.00 61.12 C ATOM 631 C MET A 38 -14.077 0.451 4.757 1.00 53.32 C ATOM 632 O MET A 38 -14.530 -0.409 4.001 1.00 71.43 O ATOM 633 CB MET A 38 -13.041 -0.204 6.938 1.00 60.34 C ATOM 634 CG MET A 38 -11.784 -0.397 7.769 1.00 64.54 C ATOM 635 SD MET A 38 -12.111 -0.359 9.543 1.00 72.20 S ATOM 636 CE MET A 38 -12.456 1.381 9.787 1.00 42.23 C ATOM 0 H MET A 38 -11.978 1.981 6.335 1.00 52.21 H new ATOM 0 HA MET A 38 -12.212 -0.568 4.990 1.00 61.12 H new ATOM 0 HB2 MET A 38 -13.671 0.546 7.416 1.00 60.34 H new ATOM 0 HB3 MET A 38 -13.607 -1.136 6.928 1.00 60.34 H new ATOM 0 HG2 MET A 38 -11.324 -1.350 7.509 1.00 64.54 H new ATOM 0 HG3 MET A 38 -11.065 0.383 7.519 1.00 64.54 H new ATOM 0 HE1 MET A 38 -12.327 1.633 10.840 1.00 42.23 H new ATOM 0 HE2 MET A 38 -11.769 1.976 9.185 1.00 42.23 H new ATOM 0 HE3 MET A 38 -13.481 1.594 9.485 1.00 42.23 H new ATOM 646 N TYR A 39 -14.685 1.610 4.981 1.00 72.11 N ATOM 647 CA TYR A 39 -15.949 1.947 4.337 1.00 63.33 C ATOM 648 C TYR A 39 -15.739 2.278 2.863 1.00 62.14 C ATOM 649 O TYR A 39 -16.666 2.699 2.173 1.00 4.31 O ATOM 650 CB TYR A 39 -16.609 3.130 5.048 1.00 23.24 C ATOM 651 CG TYR A 39 -17.466 2.727 6.227 1.00 73.52 C ATOM 652 CD1 TYR A 39 -16.905 2.520 7.481 1.00 2.15 C ATOM 653 CD2 TYR A 39 -18.837 2.552 6.086 1.00 23.24 C ATOM 654 CE1 TYR A 39 -17.683 2.152 8.560 1.00 11.45 C ATOM 655 CE2 TYR A 39 -19.624 2.184 7.161 1.00 72.43 C ATOM 656 CZ TYR A 39 -19.043 1.985 8.395 1.00 44.03 C ATOM 657 OH TYR A 39 -19.823 1.617 9.467 1.00 65.14 O ATOM 658 OXT TYR A 39 -14.385 2.088 2.247 1.00 38.88 O ATOM 0 H TYR A 39 -14.323 2.332 5.604 1.00 72.11 H new ATOM 0 HA TYR A 39 -16.604 1.079 4.406 1.00 63.33 H new ATOM 0 HB2 TYR A 39 -15.834 3.815 5.391 1.00 23.24 H new ATOM 0 HB3 TYR A 39 -17.224 3.676 4.332 1.00 23.24 H new ATOM 0 HD1 TYR A 39 -15.841 2.649 7.614 1.00 2.15 H new ATOM 0 HD2 TYR A 39 -19.295 2.706 5.120 1.00 23.24 H new ATOM 0 HE1 TYR A 39 -17.230 1.996 9.528 1.00 11.45 H new ATOM 0 HE2 TYR A 39 -20.689 2.053 7.035 1.00 72.43 H new ATOM 0 HH TYR A 39 -20.758 1.544 9.182 1.00 65.14 H new TER 668 TYR A 39