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 Set 1.1: A 33 TYR OH : rot 180:sc= -0.663 USER MOD Set 1.2: A 35 LYS NZ :NH3+ -163:sc=-0.00432 (180deg=-0.0881) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.0075) USER MOD Single : A 4 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0486) USER MOD Single : A 5 GLN : amide:sc=-0.00265 K(o=-0.0026,f=-1.2) USER MOD Single : A 6 LYS NZ :NH3+ -120:sc= -0.0265 (180deg=-1.13) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -50:sc= 1.1 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.0232 X(o=-0.023,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HE2:sc= -1.52 K(o=-1.5,f=-3.9!) 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 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.687 K(o=-0.69,f=-3.5!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -163:sc= -0.0164 (180deg=-0.15) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.615 9.421 -1.952 1.00 51.35 N ATOM 2 CA GLY A 1 -11.807 10.573 -1.593 1.00 33.31 C ATOM 3 C GLY A 1 -12.621 11.670 -0.937 1.00 50.54 C ATOM 4 O GLY A 1 -13.445 12.314 -1.586 1.00 2.03 O ATOM 0 H1 GLY A 1 -12.012 8.699 -2.397 1.00 51.35 H new ATOM 0 H2 GLY A 1 -13.055 9.025 -1.097 1.00 51.35 H new ATOM 0 H3 GLY A 1 -13.357 9.712 -2.620 1.00 51.35 H new ATOM 0 HA2 GLY A 1 -11.013 10.259 -0.915 1.00 33.31 H new ATOM 0 HA3 GLY A 1 -11.325 10.968 -2.487 1.00 33.31 H new ATOM 10 N ILE A 2 -12.391 11.883 0.355 1.00 61.23 N ATOM 11 CA ILE A 2 -13.109 12.909 1.099 1.00 62.21 C ATOM 12 C ILE A 2 -12.173 14.034 1.529 1.00 2.23 C ATOM 13 O ILE A 2 -12.598 15.177 1.706 1.00 13.35 O ATOM 14 CB ILE A 2 -13.795 12.323 2.347 1.00 61.32 C ATOM 15 CG1 ILE A 2 -12.774 11.597 3.224 1.00 72.03 C ATOM 16 CG2 ILE A 2 -14.918 11.381 1.941 1.00 24.35 C ATOM 17 CD1 ILE A 2 -13.316 11.196 4.578 1.00 30.31 C ATOM 0 H ILE A 2 -11.713 11.358 0.907 1.00 61.23 H new ATOM 0 HA ILE A 2 -13.870 13.309 0.429 1.00 62.21 H new ATOM 0 HB ILE A 2 -14.225 13.141 2.925 1.00 61.32 H new ATOM 0 HG12 ILE A 2 -12.428 10.705 2.702 1.00 72.03 H new ATOM 0 HG13 ILE A 2 -11.906 12.241 3.365 1.00 72.03 H new ATOM 0 HG21 ILE A 2 -15.393 10.975 2.834 1.00 24.35 H new ATOM 0 HG22 ILE A 2 -15.656 11.927 1.354 1.00 24.35 H new ATOM 0 HG23 ILE A 2 -14.511 10.565 1.344 1.00 24.35 H new ATOM 0 HD11 ILE A 2 -12.537 10.686 5.145 1.00 30.31 H new ATOM 0 HD12 ILE A 2 -13.636 12.086 5.120 1.00 30.31 H new ATOM 0 HD13 ILE A 2 -14.166 10.526 4.446 1.00 30.31 H new ATOM 29 N HIS A 3 -10.896 13.704 1.692 1.00 25.54 N ATOM 30 CA HIS A 3 -9.898 14.687 2.098 1.00 11.33 C ATOM 31 C HIS A 3 -9.477 15.554 0.915 1.00 73.54 C ATOM 32 O HIS A 3 -9.591 15.145 -0.241 1.00 73.45 O ATOM 33 CB HIS A 3 -8.675 13.988 2.694 1.00 20.55 C ATOM 34 CG HIS A 3 -8.950 13.313 4.002 1.00 41.30 C ATOM 35 ND1 HIS A 3 -8.855 11.949 4.181 1.00 3.01 N ATOM 36 CD2 HIS A 3 -9.317 13.824 5.201 1.00 54.40 C ATOM 37 CE1 HIS A 3 -9.153 11.649 5.432 1.00 32.10 C ATOM 38 NE2 HIS A 3 -9.436 12.769 6.073 1.00 33.50 N ATOM 0 H HIS A 3 -10.528 12.764 1.549 1.00 25.54 H new ATOM 0 HA HIS A 3 -10.345 15.330 2.856 1.00 11.33 H new ATOM 0 HB2 HIS A 3 -8.307 13.248 1.983 1.00 20.55 H new ATOM 0 HB3 HIS A 3 -7.880 14.720 2.832 1.00 20.55 H new ATOM 0 HD2 HIS A 3 -9.485 14.866 5.429 1.00 54.40 H new ATOM 0 HE1 HIS A 3 -9.164 10.657 5.859 1.00 32.10 H new ATOM 0 HE2 HIS A 3 -9.700 12.839 7.056 1.00 33.50 H new ATOM 46 N LYS A 4 -8.991 16.755 1.212 1.00 21.15 N ATOM 47 CA LYS A 4 -8.552 17.681 0.175 1.00 20.43 C ATOM 48 C LYS A 4 -7.184 18.266 0.511 1.00 5.33 C ATOM 49 O LYS A 4 -6.636 18.009 1.582 1.00 21.04 O ATOM 50 CB LYS A 4 -9.572 18.808 0.003 1.00 34.21 C ATOM 51 CG LYS A 4 -10.903 18.343 -0.562 1.00 22.43 C ATOM 52 CD LYS A 4 -11.726 19.509 -1.084 1.00 23.10 C ATOM 53 CE LYS A 4 -12.867 19.035 -1.970 1.00 3.42 C ATOM 54 NZ LYS A 4 -13.747 18.059 -1.268 1.00 45.23 N ATOM 0 H LYS A 4 -8.891 17.110 2.163 1.00 21.15 H new ATOM 0 HA LYS A 4 -8.471 17.127 -0.760 1.00 20.43 H new ATOM 0 HB2 LYS A 4 -9.743 19.283 0.969 1.00 34.21 H new ATOM 0 HB3 LYS A 4 -9.153 19.568 -0.656 1.00 34.21 H new ATOM 0 HG2 LYS A 4 -10.728 17.630 -1.368 1.00 22.43 H new ATOM 0 HG3 LYS A 4 -11.464 17.818 0.211 1.00 22.43 H new ATOM 0 HD2 LYS A 4 -12.128 20.076 -0.245 1.00 23.10 H new ATOM 0 HD3 LYS A 4 -11.083 20.185 -1.648 1.00 23.10 H new ATOM 0 HE2 LYS A 4 -13.459 19.893 -2.290 1.00 3.42 H new ATOM 0 HE3 LYS A 4 -12.460 18.575 -2.871 1.00 3.42 H new ATOM 0 HZ1 LYS A 4 -14.593 17.877 -1.845 1.00 45.23 H new ATOM 0 HZ2 LYS A 4 -13.230 17.169 -1.120 1.00 45.23 H new ATOM 0 HZ3 LYS A 4 -14.034 18.449 -0.348 1.00 45.23 H new ATOM 68 N GLN A 5 -6.639 19.053 -0.411 1.00 23.34 N ATOM 69 CA GLN A 5 -5.336 19.675 -0.212 1.00 74.41 C ATOM 70 C GLN A 5 -5.443 21.195 -0.263 1.00 22.45 C ATOM 71 O GLN A 5 -5.747 21.771 -1.309 1.00 73.44 O ATOM 72 CB GLN A 5 -4.346 19.186 -1.270 1.00 12.23 C ATOM 73 CG GLN A 5 -2.909 19.601 -0.997 1.00 13.34 C ATOM 74 CD GLN A 5 -1.919 18.918 -1.921 1.00 74.11 C ATOM 75 OE1 GLN A 5 -2.293 18.074 -2.735 1.00 64.11 O ATOM 76 NE2 GLN A 5 -0.647 19.280 -1.797 1.00 30.54 N ATOM 0 H GLN A 5 -7.080 19.275 -1.304 1.00 23.34 H new ATOM 0 HA GLN A 5 -4.973 19.388 0.775 1.00 74.41 H new ATOM 0 HB2 GLN A 5 -4.397 18.099 -1.328 1.00 12.23 H new ATOM 0 HB3 GLN A 5 -4.648 19.571 -2.244 1.00 12.23 H new ATOM 0 HG2 GLN A 5 -2.819 20.681 -1.109 1.00 13.34 H new ATOM 0 HG3 GLN A 5 -2.657 19.366 0.037 1.00 13.34 H new ATOM 0 HE21 GLN A 5 -0.382 19.984 -1.108 1.00 30.54 H new ATOM 0 HE22 GLN A 5 0.065 18.854 -2.390 1.00 30.54 H new ATOM 85 N LYS A 6 -5.194 21.840 0.872 1.00 21.13 N ATOM 86 CA LYS A 6 -5.263 23.294 0.956 1.00 44.35 C ATOM 87 C LYS A 6 -3.949 23.871 1.475 1.00 33.22 C ATOM 88 O LYS A 6 -3.944 24.832 2.243 1.00 70.40 O ATOM 89 CB LYS A 6 -6.415 23.719 1.869 1.00 74.15 C ATOM 90 CG LYS A 6 -7.769 23.196 1.424 1.00 30.24 C ATOM 91 CD LYS A 6 -8.905 23.918 2.129 1.00 13.44 C ATOM 92 CE LYS A 6 -9.088 23.411 3.552 1.00 23.12 C ATOM 93 NZ LYS A 6 -8.203 24.127 4.512 1.00 71.24 N ATOM 0 H LYS A 6 -4.943 21.379 1.746 1.00 21.13 H new ATOM 0 HA LYS A 6 -5.440 23.683 -0.047 1.00 44.35 H new ATOM 0 HB2 LYS A 6 -6.214 23.367 2.881 1.00 74.15 H new ATOM 0 HB3 LYS A 6 -6.451 24.808 1.911 1.00 74.15 H new ATOM 0 HG2 LYS A 6 -7.871 23.320 0.346 1.00 30.24 H new ATOM 0 HG3 LYS A 6 -7.833 22.127 1.630 1.00 30.24 H new ATOM 0 HD2 LYS A 6 -8.702 24.989 2.146 1.00 13.44 H new ATOM 0 HD3 LYS A 6 -9.830 23.778 1.570 1.00 13.44 H new ATOM 0 HE2 LYS A 6 -10.128 23.538 3.852 1.00 23.12 H new ATOM 0 HE3 LYS A 6 -8.874 22.343 3.588 1.00 23.12 H new ATOM 0 HZ1 LYS A 6 -7.569 23.445 4.975 1.00 71.24 H new ATOM 0 HZ2 LYS A 6 -7.637 24.834 4.001 1.00 71.24 H new ATOM 0 HZ3 LYS A 6 -8.784 24.603 5.231 1.00 71.24 H new ATOM 107 N GLU A 7 -2.838 23.278 1.049 1.00 22.31 N ATOM 108 CA GLU A 7 -1.519 23.735 1.471 1.00 74.00 C ATOM 109 C GLU A 7 -0.690 24.185 0.272 1.00 35.33 C ATOM 110 O GLU A 7 -1.148 24.132 -0.869 1.00 61.33 O ATOM 111 CB GLU A 7 -0.786 22.622 2.223 1.00 31.12 C ATOM 112 CG GLU A 7 -1.538 22.113 3.442 1.00 51.24 C ATOM 113 CD GLU A 7 -0.818 20.975 4.139 1.00 40.42 C ATOM 114 OE1 GLU A 7 -0.204 20.144 3.436 1.00 15.04 O ATOM 115 OE2 GLU A 7 -0.867 20.915 5.385 1.00 0.32 O ATOM 0 H GLU A 7 -2.825 22.481 0.413 1.00 22.31 H new ATOM 0 HA GLU A 7 -1.654 24.587 2.138 1.00 74.00 H new ATOM 0 HB2 GLU A 7 -0.610 21.790 1.542 1.00 31.12 H new ATOM 0 HB3 GLU A 7 0.191 22.989 2.537 1.00 31.12 H new ATOM 0 HG2 GLU A 7 -1.679 22.933 4.146 1.00 51.24 H new ATOM 0 HG3 GLU A 7 -2.530 21.779 3.139 1.00 51.24 H new ATOM 122 N LYS A 8 0.534 24.628 0.540 1.00 70.10 N ATOM 123 CA LYS A 8 1.429 25.088 -0.515 1.00 70.23 C ATOM 124 C LYS A 8 2.431 24.001 -0.890 1.00 3.24 C ATOM 125 O LYS A 8 3.527 24.291 -1.370 1.00 65.15 O ATOM 126 CB LYS A 8 2.172 26.349 -0.068 1.00 12.13 C ATOM 127 CG LYS A 8 1.380 27.628 -0.278 1.00 54.44 C ATOM 128 CD LYS A 8 0.483 27.930 0.912 1.00 42.53 C ATOM 129 CE LYS A 8 -0.279 29.231 0.719 1.00 44.33 C ATOM 130 NZ LYS A 8 -1.320 29.426 1.766 1.00 14.32 N ATOM 0 H LYS A 8 0.929 24.678 1.479 1.00 70.10 H new ATOM 0 HA LYS A 8 0.826 25.321 -1.393 1.00 70.23 H new ATOM 0 HB2 LYS A 8 2.424 26.257 0.988 1.00 12.13 H new ATOM 0 HB3 LYS A 8 3.112 26.420 -0.615 1.00 12.13 H new ATOM 0 HG2 LYS A 8 2.066 28.460 -0.438 1.00 54.44 H new ATOM 0 HG3 LYS A 8 0.773 27.538 -1.179 1.00 54.44 H new ATOM 0 HD2 LYS A 8 -0.223 27.111 1.054 1.00 42.53 H new ATOM 0 HD3 LYS A 8 1.087 27.991 1.818 1.00 42.53 H new ATOM 0 HE2 LYS A 8 0.420 30.067 0.741 1.00 44.33 H new ATOM 0 HE3 LYS A 8 -0.749 29.234 -0.265 1.00 44.33 H new ATOM 0 HZ1 LYS A 8 -1.817 30.324 1.599 1.00 14.32 H new ATOM 0 HZ2 LYS A 8 -2.001 28.641 1.728 1.00 14.32 H new ATOM 0 HZ3 LYS A 8 -0.870 29.449 2.703 1.00 14.32 H new ATOM 144 N SER A 9 2.048 22.747 -0.669 1.00 44.21 N ATOM 145 CA SER A 9 2.914 21.617 -0.983 1.00 55.33 C ATOM 146 C SER A 9 4.275 21.773 -0.311 1.00 2.05 C ATOM 147 O SER A 9 5.291 21.308 -0.827 1.00 2.10 O ATOM 148 CB SER A 9 3.092 21.487 -2.497 1.00 32.40 C ATOM 149 OG SER A 9 4.163 22.292 -2.955 1.00 40.32 O ATOM 0 H SER A 9 1.144 22.489 -0.274 1.00 44.21 H new ATOM 0 HA SER A 9 2.441 20.712 -0.602 1.00 55.33 H new ATOM 0 HB2 SER A 9 3.279 20.445 -2.756 1.00 32.40 H new ATOM 0 HB3 SER A 9 2.171 21.780 -3.001 1.00 32.40 H new ATOM 0 HG SER A 9 4.057 23.204 -2.611 1.00 40.32 H new ATOM 155 N ARG A 10 4.286 22.432 0.843 1.00 14.32 N ATOM 156 CA ARG A 10 5.522 22.651 1.586 1.00 22.11 C ATOM 157 C ARG A 10 5.598 21.729 2.798 1.00 73.25 C ATOM 158 O ARG A 10 6.685 21.345 3.233 1.00 0.43 O ATOM 159 CB ARG A 10 5.620 24.111 2.033 1.00 13.02 C ATOM 160 CG ARG A 10 6.238 25.028 0.990 1.00 10.21 C ATOM 161 CD ARG A 10 6.306 26.465 1.483 1.00 2.32 C ATOM 162 NE ARG A 10 6.542 27.406 0.391 1.00 44.41 N ATOM 163 CZ ARG A 10 7.741 27.642 -0.129 1.00 43.52 C ATOM 164 NH1 ARG A 10 8.808 27.008 0.339 1.00 72.33 N ATOM 165 NH2 ARG A 10 7.876 28.514 -1.121 1.00 72.22 N ATOM 0 H ARG A 10 3.454 22.823 1.284 1.00 14.32 H new ATOM 0 HA ARG A 10 6.359 22.423 0.926 1.00 22.11 H new ATOM 0 HB2 ARG A 10 4.622 24.475 2.278 1.00 13.02 H new ATOM 0 HB3 ARG A 10 6.212 24.163 2.947 1.00 13.02 H new ATOM 0 HG2 ARG A 10 7.241 24.678 0.745 1.00 10.21 H new ATOM 0 HG3 ARG A 10 5.652 24.984 0.072 1.00 10.21 H new ATOM 0 HD2 ARG A 10 5.374 26.720 1.987 1.00 2.32 H new ATOM 0 HD3 ARG A 10 7.103 26.558 2.221 1.00 2.32 H new ATOM 0 HE ARG A 10 5.742 27.909 0.007 1.00 44.41 H new ATOM 0 HH11 ARG A 10 8.709 26.337 1.101 1.00 72.33 H new ATOM 0 HH12 ARG A 10 9.727 27.192 -0.063 1.00 72.33 H new ATOM 0 HH21 ARG A 10 7.058 29.004 -1.485 1.00 72.22 H new ATOM 0 HH22 ARG A 10 8.797 28.694 -1.520 1.00 72.22 H new ATOM 179 N LEU A 11 4.438 21.378 3.343 1.00 40.10 N ATOM 180 CA LEU A 11 4.373 20.501 4.506 1.00 72.23 C ATOM 181 C LEU A 11 3.899 19.107 4.112 1.00 12.32 C ATOM 182 O LEU A 11 4.502 18.105 4.495 1.00 14.21 O ATOM 183 CB LEU A 11 3.436 21.091 5.562 1.00 23.33 C ATOM 184 CG LEU A 11 3.964 22.308 6.324 1.00 22.31 C ATOM 185 CD1 LEU A 11 2.922 22.814 7.309 1.00 35.55 C ATOM 186 CD2 LEU A 11 5.259 21.965 7.044 1.00 24.11 C ATOM 0 H LEU A 11 3.530 21.688 2.998 1.00 40.10 H new ATOM 0 HA LEU A 11 5.376 20.418 4.924 1.00 72.23 H new ATOM 0 HB2 LEU A 11 2.502 21.370 5.075 1.00 23.33 H new ATOM 0 HB3 LEU A 11 3.198 20.310 6.284 1.00 23.33 H new ATOM 0 HG LEU A 11 4.170 23.101 5.606 1.00 22.31 H new ATOM 0 HD11 LEU A 11 3.315 23.680 7.842 1.00 35.55 H new ATOM 0 HD12 LEU A 11 2.019 23.099 6.769 1.00 35.55 H new ATOM 0 HD13 LEU A 11 2.684 22.026 8.023 1.00 35.55 H new ATOM 0 HD21 LEU A 11 5.620 22.842 7.581 1.00 24.11 H new ATOM 0 HD22 LEU A 11 5.079 21.156 7.751 1.00 24.11 H new ATOM 0 HD23 LEU A 11 6.008 21.651 6.317 1.00 24.11 H new ATOM 198 N GLN A 12 2.817 19.050 3.343 1.00 24.00 N ATOM 199 CA GLN A 12 2.263 17.778 2.894 1.00 13.42 C ATOM 200 C GLN A 12 2.323 16.736 4.007 1.00 51.04 C ATOM 201 O GLN A 12 2.530 15.551 3.751 1.00 24.22 O ATOM 202 CB GLN A 12 3.021 17.273 1.665 1.00 72.34 C ATOM 203 CG GLN A 12 2.714 18.054 0.398 1.00 24.35 C ATOM 204 CD GLN A 12 2.975 17.251 -0.860 1.00 0.33 C ATOM 205 OE1 GLN A 12 2.068 17.011 -1.659 1.00 74.34 O ATOM 206 NE2 GLN A 12 4.220 16.828 -1.046 1.00 11.40 N ATOM 0 H GLN A 12 2.306 19.871 3.017 1.00 24.00 H new ATOM 0 HA GLN A 12 1.219 17.939 2.627 1.00 13.42 H new ATOM 0 HB2 GLN A 12 4.092 17.324 1.863 1.00 72.34 H new ATOM 0 HB3 GLN A 12 2.776 16.223 1.503 1.00 72.34 H new ATOM 0 HG2 GLN A 12 1.671 18.369 0.414 1.00 24.35 H new ATOM 0 HG3 GLN A 12 3.320 18.960 0.378 1.00 24.35 H new ATOM 0 HE21 GLN A 12 4.942 17.049 -0.360 1.00 11.40 H new ATOM 0 HE22 GLN A 12 4.455 16.282 -1.875 1.00 11.40 H new ATOM 215 N GLY A 13 2.142 17.188 5.245 1.00 24.25 N ATOM 216 CA GLY A 13 2.180 16.282 6.378 1.00 25.32 C ATOM 217 C GLY A 13 1.330 15.046 6.160 1.00 32.00 C ATOM 218 O GLY A 13 1.655 13.967 6.653 1.00 54.34 O ATOM 0 H GLY A 13 1.970 18.165 5.483 1.00 24.25 H new ATOM 0 HA2 GLY A 13 3.211 15.982 6.565 1.00 25.32 H new ATOM 0 HA3 GLY A 13 1.834 16.805 7.269 1.00 25.32 H new ATOM 222 N GLY A 14 0.236 15.203 5.421 1.00 44.25 N ATOM 223 CA GLY A 14 -0.647 14.083 5.154 1.00 43.14 C ATOM 224 C GLY A 14 0.105 12.851 4.691 1.00 32.31 C ATOM 225 O GLY A 14 -0.305 11.724 4.969 1.00 34.33 O ATOM 0 H GLY A 14 -0.055 16.087 5.002 1.00 44.25 H new ATOM 0 HA2 GLY A 14 -1.209 13.844 6.057 1.00 43.14 H new ATOM 0 HA3 GLY A 14 -1.373 14.370 4.393 1.00 43.14 H new ATOM 229 N VAL A 15 1.207 13.064 3.980 1.00 33.02 N ATOM 230 CA VAL A 15 2.017 11.962 3.477 1.00 2.45 C ATOM 231 C VAL A 15 2.293 10.937 4.572 1.00 51.11 C ATOM 232 O VAL A 15 2.371 9.736 4.309 1.00 50.13 O ATOM 233 CB VAL A 15 3.358 12.463 2.908 1.00 72.23 C ATOM 234 CG1 VAL A 15 3.123 13.387 1.724 1.00 5.20 C ATOM 235 CG2 VAL A 15 4.165 13.165 3.990 1.00 73.20 C ATOM 0 H VAL A 15 1.559 13.990 3.739 1.00 33.02 H new ATOM 0 HA VAL A 15 1.446 11.490 2.677 1.00 2.45 H new ATOM 0 HB VAL A 15 3.930 11.603 2.559 1.00 72.23 H new ATOM 0 HG11 VAL A 15 4.081 13.731 1.335 1.00 5.20 H new ATOM 0 HG12 VAL A 15 2.587 12.848 0.943 1.00 5.20 H new ATOM 0 HG13 VAL A 15 2.532 14.245 2.044 1.00 5.20 H new ATOM 0 HG21 VAL A 15 5.109 13.513 3.572 1.00 73.20 H new ATOM 0 HG22 VAL A 15 3.601 14.017 4.370 1.00 73.20 H new ATOM 0 HG23 VAL A 15 4.364 12.469 4.805 1.00 73.20 H new ATOM 245 N LEU A 16 2.441 11.419 5.801 1.00 74.40 N ATOM 246 CA LEU A 16 2.708 10.545 6.938 1.00 62.42 C ATOM 247 C LEU A 16 1.748 9.360 6.952 1.00 20.45 C ATOM 248 O LEU A 16 2.171 8.204 6.960 1.00 50.32 O ATOM 249 CB LEU A 16 2.587 11.328 8.248 1.00 5.43 C ATOM 250 CG LEU A 16 3.885 11.925 8.794 1.00 2.14 C ATOM 251 CD1 LEU A 16 4.903 10.828 9.065 1.00 42.41 C ATOM 252 CD2 LEU A 16 4.451 12.952 7.823 1.00 73.41 C ATOM 0 H LEU A 16 2.381 12.410 6.036 1.00 74.40 H new ATOM 0 HA LEU A 16 3.725 10.165 6.841 1.00 62.42 H new ATOM 0 HB2 LEU A 16 1.872 12.137 8.100 1.00 5.43 H new ATOM 0 HB3 LEU A 16 2.167 10.667 9.006 1.00 5.43 H new ATOM 0 HG LEU A 16 3.663 12.429 9.735 1.00 2.14 H new ATOM 0 HD11 LEU A 16 5.820 11.271 9.453 1.00 42.41 H new ATOM 0 HD12 LEU A 16 4.499 10.130 9.798 1.00 42.41 H new ATOM 0 HD13 LEU A 16 5.120 10.296 8.139 1.00 42.41 H new ATOM 0 HD21 LEU A 16 5.374 13.366 8.228 1.00 73.41 H new ATOM 0 HD22 LEU A 16 4.658 12.473 6.866 1.00 73.41 H new ATOM 0 HD23 LEU A 16 3.727 13.754 7.678 1.00 73.41 H new ATOM 264 N VAL A 17 0.451 9.655 6.952 1.00 52.12 N ATOM 265 CA VAL A 17 -0.570 8.614 6.961 1.00 41.41 C ATOM 266 C VAL A 17 -0.285 7.556 5.901 1.00 2.32 C ATOM 267 O VAL A 17 -0.407 6.359 6.155 1.00 33.52 O ATOM 268 CB VAL A 17 -1.973 9.202 6.720 1.00 34.12 C ATOM 269 CG1 VAL A 17 -3.011 8.093 6.646 1.00 51.20 C ATOM 270 CG2 VAL A 17 -2.325 10.201 7.811 1.00 65.15 C ATOM 0 H VAL A 17 0.083 10.606 6.946 1.00 52.12 H new ATOM 0 HA VAL A 17 -0.543 8.152 7.948 1.00 41.41 H new ATOM 0 HB VAL A 17 -1.969 9.727 5.765 1.00 34.12 H new ATOM 0 HG11 VAL A 17 -3.996 8.527 6.475 1.00 51.20 H new ATOM 0 HG12 VAL A 17 -2.765 7.418 5.826 1.00 51.20 H new ATOM 0 HG13 VAL A 17 -3.017 7.537 7.584 1.00 51.20 H new ATOM 0 HG21 VAL A 17 -3.319 10.607 7.626 1.00 65.15 H new ATOM 0 HG22 VAL A 17 -2.312 9.702 8.780 1.00 65.15 H new ATOM 0 HG23 VAL A 17 -1.596 11.012 7.811 1.00 65.15 H new ATOM 280 N ASN A 18 0.096 8.007 4.710 1.00 22.21 N ATOM 281 CA ASN A 18 0.398 7.099 3.609 1.00 53.51 C ATOM 282 C ASN A 18 1.340 5.988 4.064 1.00 31.31 C ATOM 283 O ASN A 18 1.249 4.854 3.595 1.00 2.41 O ATOM 284 CB ASN A 18 1.024 7.868 2.443 1.00 52.20 C ATOM 285 CG ASN A 18 0.302 7.619 1.133 1.00 12.11 C ATOM 286 OD1 ASN A 18 0.875 7.075 0.190 1.00 44.42 O ATOM 287 ND2 ASN A 18 -0.963 8.017 1.070 1.00 11.10 N ATOM 0 H ASN A 18 0.203 8.996 4.483 1.00 22.21 H new ATOM 0 HA ASN A 18 -0.536 6.646 3.277 1.00 53.51 H new ATOM 0 HB2 ASN A 18 1.010 8.935 2.666 1.00 52.20 H new ATOM 0 HB3 ASN A 18 2.070 7.578 2.339 1.00 52.20 H new ATOM 0 HD21 ASN A 18 -1.500 7.876 0.214 1.00 11.10 H new ATOM 0 HD22 ASN A 18 -1.398 8.464 1.877 1.00 11.10 H new ATOM 294 N GLU A 19 2.243 6.323 4.981 1.00 63.52 N ATOM 295 CA GLU A 19 3.201 5.354 5.499 1.00 31.45 C ATOM 296 C GLU A 19 2.501 4.058 5.899 1.00 52.13 C ATOM 297 O GLU A 19 3.104 2.985 5.886 1.00 21.22 O ATOM 298 CB GLU A 19 3.949 5.935 6.700 1.00 14.12 C ATOM 299 CG GLU A 19 3.231 5.727 8.023 1.00 64.25 C ATOM 300 CD GLU A 19 3.695 6.695 9.095 1.00 33.44 C ATOM 301 OE1 GLU A 19 4.901 6.692 9.417 1.00 3.23 O ATOM 302 OE2 GLU A 19 2.849 7.455 9.613 1.00 34.55 O ATOM 0 H GLU A 19 2.331 7.258 5.380 1.00 63.52 H new ATOM 0 HA GLU A 19 3.917 5.131 4.708 1.00 31.45 H new ATOM 0 HB2 GLU A 19 4.937 5.479 6.757 1.00 14.12 H new ATOM 0 HB3 GLU A 19 4.099 7.003 6.542 1.00 14.12 H new ATOM 0 HG2 GLU A 19 2.158 5.844 7.872 1.00 64.25 H new ATOM 0 HG3 GLU A 19 3.395 4.705 8.365 1.00 64.25 H new ATOM 309 N ILE A 20 1.225 4.167 6.256 1.00 52.43 N ATOM 310 CA ILE A 20 0.444 3.005 6.660 1.00 63.24 C ATOM 311 C ILE A 20 0.634 1.848 5.685 1.00 75.43 C ATOM 312 O ILE A 20 0.751 0.692 6.093 1.00 51.31 O ATOM 313 CB ILE A 20 -1.057 3.341 6.754 1.00 44.41 C ATOM 314 CG1 ILE A 20 -1.846 2.123 7.238 1.00 40.45 C ATOM 315 CG2 ILE A 20 -1.578 3.815 5.406 1.00 62.02 C ATOM 316 CD1 ILE A 20 -2.406 2.282 8.634 1.00 63.41 C ATOM 0 H ILE A 20 0.711 5.048 6.273 1.00 52.43 H new ATOM 0 HA ILE A 20 0.805 2.709 7.645 1.00 63.24 H new ATOM 0 HB ILE A 20 -1.190 4.146 7.477 1.00 44.41 H new ATOM 0 HG12 ILE A 20 -2.666 1.933 6.546 1.00 40.45 H new ATOM 0 HG13 ILE A 20 -1.198 1.247 7.213 1.00 40.45 H new ATOM 0 HG21 ILE A 20 -2.640 4.049 5.488 1.00 62.02 H new ATOM 0 HG22 ILE A 20 -1.033 4.707 5.099 1.00 62.02 H new ATOM 0 HG23 ILE A 20 -1.436 3.029 4.664 1.00 62.02 H new ATOM 0 HD11 ILE A 20 -2.953 1.381 8.911 1.00 63.41 H new ATOM 0 HD12 ILE A 20 -1.589 2.442 9.338 1.00 63.41 H new ATOM 0 HD13 ILE A 20 -3.080 3.138 8.660 1.00 63.41 H new ATOM 328 N LEU A 21 0.666 2.167 4.396 1.00 53.05 N ATOM 329 CA LEU A 21 0.844 1.155 3.362 1.00 12.43 C ATOM 330 C LEU A 21 2.037 0.257 3.678 1.00 62.34 C ATOM 331 O LEU A 21 1.956 -0.964 3.561 1.00 74.45 O ATOM 332 CB LEU A 21 1.040 1.819 1.998 1.00 61.31 C ATOM 333 CG LEU A 21 2.258 2.733 1.864 1.00 74.44 C ATOM 334 CD1 LEU A 21 3.446 1.961 1.311 1.00 25.21 C ATOM 335 CD2 LEU A 21 1.935 3.926 0.978 1.00 64.13 C ATOM 0 H LEU A 21 0.571 3.119 4.042 1.00 53.05 H new ATOM 0 HA LEU A 21 -0.055 0.539 3.334 1.00 12.43 H new ATOM 0 HB2 LEU A 21 1.114 1.036 1.243 1.00 61.31 H new ATOM 0 HB3 LEU A 21 0.147 2.401 1.768 1.00 61.31 H new ATOM 0 HG LEU A 21 2.521 3.103 2.855 1.00 74.44 H new ATOM 0 HD11 LEU A 21 4.304 2.628 1.222 1.00 25.21 H new ATOM 0 HD12 LEU A 21 3.692 1.140 1.985 1.00 25.21 H new ATOM 0 HD13 LEU A 21 3.195 1.561 0.329 1.00 25.21 H new ATOM 0 HD21 LEU A 21 2.814 4.565 0.894 1.00 64.13 H new ATOM 0 HD22 LEU A 21 1.645 3.576 -0.013 1.00 64.13 H new ATOM 0 HD23 LEU A 21 1.114 4.493 1.417 1.00 64.13 H new ATOM 347 N ASN A 22 3.144 0.873 4.081 1.00 43.24 N ATOM 348 CA ASN A 22 4.353 0.131 4.416 1.00 12.14 C ATOM 349 C ASN A 22 4.046 -0.990 5.404 1.00 12.41 C ATOM 350 O ASN A 22 4.164 -2.172 5.076 1.00 50.21 O ATOM 351 CB ASN A 22 5.408 1.070 5.005 1.00 21.32 C ATOM 352 CG ASN A 22 6.644 1.171 4.133 1.00 3.35 C ATOM 353 OD1 ASN A 22 7.367 0.192 3.946 1.00 44.40 O ATOM 354 ND2 ASN A 22 6.892 2.358 3.593 1.00 64.12 N ATOM 0 H ASN A 22 3.228 1.884 4.183 1.00 43.24 H new ATOM 0 HA ASN A 22 4.743 -0.312 3.499 1.00 12.14 H new ATOM 0 HB2 ASN A 22 4.976 2.062 5.134 1.00 21.32 H new ATOM 0 HB3 ASN A 22 5.694 0.716 5.995 1.00 21.32 H new ATOM 0 HD21 ASN A 22 7.709 2.486 2.996 1.00 64.12 H new ATOM 0 HD22 ASN A 22 6.266 3.142 3.775 1.00 64.12 H new ATOM 361 N HIS A 23 3.652 -0.613 6.617 1.00 3.53 N ATOM 362 CA HIS A 23 3.328 -1.586 7.653 1.00 32.54 C ATOM 363 C HIS A 23 2.328 -2.617 7.136 1.00 41.44 C ATOM 364 O HIS A 23 2.423 -3.802 7.454 1.00 50.13 O ATOM 365 CB HIS A 23 2.760 -0.881 8.884 1.00 70.32 C ATOM 366 CG HIS A 23 1.291 -1.101 9.076 1.00 72.50 C ATOM 367 ND1 HIS A 23 0.331 -0.238 8.592 1.00 41.14 N ATOM 368 CD2 HIS A 23 0.619 -2.095 9.704 1.00 3.33 C ATOM 369 CE1 HIS A 23 -0.868 -0.689 8.914 1.00 33.21 C ATOM 370 NE2 HIS A 23 -0.721 -1.816 9.589 1.00 21.04 N ATOM 0 H HIS A 23 3.550 0.360 6.906 1.00 3.53 H new ATOM 0 HA HIS A 23 4.246 -2.103 7.931 1.00 32.54 H new ATOM 0 HB2 HIS A 23 3.290 -1.231 9.770 1.00 70.32 H new ATOM 0 HB3 HIS A 23 2.951 0.189 8.800 1.00 70.32 H new ATOM 0 HD1 HIS A 23 0.518 0.616 8.067 1.00 41.14 H new ATOM 0 HD2 HIS A 23 1.055 -2.948 10.202 1.00 3.33 H new ATOM 0 HE1 HIS A 23 -1.808 -0.217 8.668 1.00 33.21 H new ATOM 378 N MET A 24 1.370 -2.157 6.339 1.00 24.12 N ATOM 379 CA MET A 24 0.353 -3.038 5.777 1.00 12.42 C ATOM 380 C MET A 24 0.995 -4.251 5.110 1.00 32.23 C ATOM 381 O MET A 24 0.401 -5.329 5.054 1.00 53.24 O ATOM 382 CB MET A 24 -0.508 -2.281 4.766 1.00 11.25 C ATOM 383 CG MET A 24 -1.961 -2.141 5.189 1.00 74.11 C ATOM 384 SD MET A 24 -3.049 -3.297 4.335 1.00 72.11 S ATOM 385 CE MET A 24 -4.168 -3.751 5.659 1.00 11.32 C ATOM 0 H MET A 24 1.276 -1.178 6.067 1.00 24.12 H new ATOM 0 HA MET A 24 -0.281 -3.386 6.592 1.00 12.42 H new ATOM 0 HB2 MET A 24 -0.085 -1.288 4.613 1.00 11.25 H new ATOM 0 HB3 MET A 24 -0.466 -2.797 3.807 1.00 11.25 H new ATOM 0 HG2 MET A 24 -2.039 -2.302 6.264 1.00 74.11 H new ATOM 0 HG3 MET A 24 -2.295 -1.122 4.994 1.00 74.11 H new ATOM 0 HE1 MET A 24 -4.903 -4.464 5.286 1.00 11.32 H new ATOM 0 HE2 MET A 24 -3.603 -4.205 6.473 1.00 11.32 H new ATOM 0 HE3 MET A 24 -4.679 -2.861 6.025 1.00 11.32 H new ATOM 395 N LYS A 25 2.210 -4.069 4.604 1.00 61.32 N ATOM 396 CA LYS A 25 2.932 -5.147 3.940 1.00 13.04 C ATOM 397 C LYS A 25 2.908 -6.418 4.783 1.00 72.30 C ATOM 398 O LYS A 25 2.905 -7.529 4.251 1.00 4.21 O ATOM 399 CB LYS A 25 4.379 -4.729 3.671 1.00 14.22 C ATOM 400 CG LYS A 25 5.277 -4.823 4.892 1.00 74.53 C ATOM 401 CD LYS A 25 6.623 -4.163 4.648 1.00 44.05 C ATOM 402 CE LYS A 25 7.639 -4.558 5.708 1.00 61.42 C ATOM 403 NZ LYS A 25 8.748 -3.568 5.810 1.00 63.53 N ATOM 0 H LYS A 25 2.716 -3.184 4.641 1.00 61.32 H new ATOM 0 HA LYS A 25 2.436 -5.352 2.991 1.00 13.04 H new ATOM 0 HB2 LYS A 25 4.789 -5.357 2.880 1.00 14.22 H new ATOM 0 HB3 LYS A 25 4.389 -3.704 3.301 1.00 14.22 H new ATOM 0 HG2 LYS A 25 4.787 -4.348 5.742 1.00 74.53 H new ATOM 0 HG3 LYS A 25 5.427 -5.870 5.154 1.00 74.53 H new ATOM 0 HD2 LYS A 25 6.995 -4.446 3.663 1.00 44.05 H new ATOM 0 HD3 LYS A 25 6.503 -3.080 4.644 1.00 44.05 H new ATOM 0 HE2 LYS A 25 7.141 -4.646 6.674 1.00 61.42 H new ATOM 0 HE3 LYS A 25 8.049 -5.540 5.470 1.00 61.42 H new ATOM 0 HZ1 LYS A 25 9.419 -3.873 6.543 1.00 63.53 H new ATOM 0 HZ2 LYS A 25 9.240 -3.502 4.896 1.00 63.53 H new ATOM 0 HZ3 LYS A 25 8.360 -2.637 6.062 1.00 63.53 H new ATOM 417 N ARG A 26 2.888 -6.248 6.101 1.00 31.50 N ATOM 418 CA ARG A 26 2.863 -7.382 7.018 1.00 51.01 C ATOM 419 C ARG A 26 1.772 -8.374 6.626 1.00 3.00 C ATOM 420 O ARG A 26 1.912 -9.579 6.832 1.00 62.12 O ATOM 421 CB ARG A 26 2.637 -6.900 8.453 1.00 42.23 C ATOM 422 CG ARG A 26 3.051 -7.914 9.507 1.00 22.01 C ATOM 423 CD ARG A 26 1.870 -8.756 9.963 1.00 31.35 C ATOM 424 NE ARG A 26 2.026 -9.219 11.339 1.00 60.05 N ATOM 425 CZ ARG A 26 1.260 -10.153 11.893 1.00 3.23 C ATOM 426 NH1 ARG A 26 0.290 -10.720 11.189 1.00 14.13 N ATOM 427 NH2 ARG A 26 1.465 -10.521 13.150 1.00 70.43 N ATOM 0 H ARG A 26 2.889 -5.336 6.558 1.00 31.50 H new ATOM 0 HA ARG A 26 3.827 -7.886 6.959 1.00 51.01 H new ATOM 0 HB2 ARG A 26 3.195 -5.977 8.610 1.00 42.23 H new ATOM 0 HB3 ARG A 26 1.582 -6.661 8.585 1.00 42.23 H new ATOM 0 HG2 ARG A 26 3.828 -8.563 9.104 1.00 22.01 H new ATOM 0 HG3 ARG A 26 3.482 -7.395 10.363 1.00 22.01 H new ATOM 0 HD2 ARG A 26 0.954 -8.171 9.879 1.00 31.35 H new ATOM 0 HD3 ARG A 26 1.761 -9.616 9.302 1.00 31.35 H new ATOM 0 HE ARG A 26 2.764 -8.802 11.907 1.00 60.05 H new ATOM 0 HH11 ARG A 26 0.131 -10.439 10.221 1.00 14.13 H new ATOM 0 HH12 ARG A 26 -0.297 -11.437 11.615 1.00 14.13 H new ATOM 0 HH21 ARG A 26 2.211 -10.087 13.693 1.00 70.43 H new ATOM 0 HH22 ARG A 26 0.876 -11.238 13.574 1.00 70.43 H new ATOM 441 N ALA A 27 0.685 -7.858 6.061 1.00 2.23 N ATOM 442 CA ALA A 27 -0.428 -8.698 5.639 1.00 35.33 C ATOM 443 C ALA A 27 -0.207 -9.238 4.230 1.00 41.43 C ATOM 444 O ALA A 27 -1.157 -9.456 3.480 1.00 22.52 O ATOM 445 CB ALA A 27 -1.734 -7.919 5.708 1.00 70.14 C ATOM 0 H ALA A 27 0.552 -6.862 5.885 1.00 2.23 H new ATOM 0 HA ALA A 27 -0.487 -9.547 6.320 1.00 35.33 H new ATOM 0 HB1 ALA A 27 -2.557 -8.559 5.390 1.00 70.14 H new ATOM 0 HB2 ALA A 27 -1.907 -7.588 6.732 1.00 70.14 H new ATOM 0 HB3 ALA A 27 -1.675 -7.051 5.051 1.00 70.14 H new ATOM 451 N THR A 28 1.057 -9.452 3.876 1.00 60.32 N ATOM 452 CA THR A 28 1.404 -9.964 2.556 1.00 54.14 C ATOM 453 C THR A 28 0.527 -9.342 1.477 1.00 10.44 C ATOM 454 O THR A 28 0.180 -9.997 0.494 1.00 25.22 O ATOM 455 CB THR A 28 1.266 -11.497 2.494 1.00 72.13 C ATOM 456 OG1 THR A 28 1.616 -12.072 3.759 1.00 2.01 O ATOM 457 CG2 THR A 28 2.155 -12.077 1.405 1.00 52.01 C ATOM 0 H THR A 28 1.857 -9.279 4.485 1.00 60.32 H new ATOM 0 HA THR A 28 2.444 -9.693 2.375 1.00 54.14 H new ATOM 0 HB THR A 28 0.229 -11.737 2.260 1.00 72.13 H new ATOM 0 HG1 THR A 28 1.524 -13.047 3.712 1.00 2.01 H new ATOM 0 HG21 THR A 28 2.040 -13.161 1.381 1.00 52.01 H new ATOM 0 HG22 THR A 28 1.867 -11.660 0.440 1.00 52.01 H new ATOM 0 HG23 THR A 28 3.195 -11.827 1.613 1.00 52.01 H new ATOM 465 N GLN A 29 0.173 -8.075 1.665 1.00 71.53 N ATOM 466 CA GLN A 29 -0.664 -7.365 0.706 1.00 21.55 C ATOM 467 C GLN A 29 0.095 -7.103 -0.590 1.00 4.03 C ATOM 468 O GLN A 29 -0.493 -6.702 -1.595 1.00 33.44 O ATOM 469 CB GLN A 29 -1.152 -6.044 1.302 1.00 71.21 C ATOM 470 CG GLN A 29 -0.070 -4.980 1.390 1.00 4.24 C ATOM 471 CD GLN A 29 -0.376 -3.764 0.537 1.00 22.44 C ATOM 472 OE1 GLN A 29 0.476 -3.287 -0.214 1.00 74.41 O ATOM 473 NE2 GLN A 29 -1.599 -3.257 0.646 1.00 40.11 N ATOM 0 H GLN A 29 0.453 -7.519 2.473 1.00 71.53 H new ATOM 0 HA GLN A 29 -1.526 -7.993 0.480 1.00 21.55 H new ATOM 0 HB2 GLN A 29 -1.975 -5.664 0.697 1.00 71.21 H new ATOM 0 HB3 GLN A 29 -1.549 -6.230 2.300 1.00 71.21 H new ATOM 0 HG2 GLN A 29 0.046 -4.670 2.429 1.00 4.24 H new ATOM 0 HG3 GLN A 29 0.882 -5.409 1.077 1.00 4.24 H new ATOM 0 HE21 GLN A 29 -2.273 -3.684 1.281 1.00 40.11 H new ATOM 0 HE22 GLN A 29 -1.864 -2.441 0.095 1.00 40.11 H new ATOM 482 N ILE A 30 1.403 -7.330 -0.560 1.00 34.05 N ATOM 483 CA ILE A 30 2.243 -7.119 -1.732 1.00 21.34 C ATOM 484 C ILE A 30 2.279 -5.646 -2.124 1.00 1.13 C ATOM 485 O ILE A 30 1.653 -5.220 -3.096 1.00 14.14 O ATOM 486 CB ILE A 30 1.749 -7.946 -2.935 1.00 53.31 C ATOM 487 CG1 ILE A 30 1.490 -9.394 -2.512 1.00 24.03 C ATOM 488 CG2 ILE A 30 2.764 -7.893 -4.067 1.00 40.35 C ATOM 489 CD1 ILE A 30 0.944 -10.259 -3.626 1.00 4.14 C ATOM 0 H ILE A 30 1.905 -7.660 0.264 1.00 34.05 H new ATOM 0 HA ILE A 30 3.247 -7.446 -1.464 1.00 21.34 H new ATOM 0 HB ILE A 30 0.813 -7.518 -3.293 1.00 53.31 H new ATOM 0 HG12 ILE A 30 2.420 -9.830 -2.147 1.00 24.03 H new ATOM 0 HG13 ILE A 30 0.787 -9.401 -1.679 1.00 24.03 H new ATOM 0 HG21 ILE A 30 2.401 -8.482 -4.909 1.00 40.35 H new ATOM 0 HG22 ILE A 30 2.905 -6.859 -4.381 1.00 40.35 H new ATOM 0 HG23 ILE A 30 3.715 -8.300 -3.723 1.00 40.35 H new ATOM 0 HD11 ILE A 30 0.784 -11.272 -3.255 1.00 4.14 H new ATOM 0 HD12 ILE A 30 -0.003 -9.847 -3.976 1.00 4.14 H new ATOM 0 HD13 ILE A 30 1.656 -10.283 -4.451 1.00 4.14 H new ATOM 501 N PRO A 31 3.030 -4.846 -1.353 1.00 35.14 N ATOM 502 CA PRO A 31 3.167 -3.408 -1.600 1.00 14.24 C ATOM 503 C PRO A 31 3.973 -3.112 -2.861 1.00 42.34 C ATOM 504 O PRO A 31 4.737 -3.953 -3.332 1.00 14.23 O ATOM 505 CB PRO A 31 3.910 -2.904 -0.360 1.00 71.41 C ATOM 506 CG PRO A 31 4.657 -4.090 0.142 1.00 40.42 C ATOM 507 CD PRO A 31 3.802 -5.285 -0.178 1.00 61.43 C ATOM 0 HA PRO A 31 2.202 -2.928 -1.759 1.00 14.24 H new ATOM 0 HB2 PRO A 31 4.586 -2.086 -0.609 1.00 71.41 H new ATOM 0 HB3 PRO A 31 3.216 -2.526 0.391 1.00 71.41 H new ATOM 0 HG2 PRO A 31 5.632 -4.168 -0.338 1.00 40.42 H new ATOM 0 HG3 PRO A 31 4.835 -4.014 1.215 1.00 40.42 H new ATOM 0 HD2 PRO A 31 4.407 -6.164 -0.400 1.00 61.43 H new ATOM 0 HD3 PRO A 31 3.151 -5.548 0.656 1.00 61.43 H new ATOM 515 N SER A 32 3.798 -1.910 -3.400 1.00 22.02 N ATOM 516 CA SER A 32 4.507 -1.505 -4.609 1.00 44.03 C ATOM 517 C SER A 32 5.583 -0.472 -4.286 1.00 73.23 C ATOM 518 O SER A 32 5.951 0.343 -5.132 1.00 30.53 O ATOM 519 CB SER A 32 3.526 -0.932 -5.634 1.00 62.45 C ATOM 520 OG SER A 32 2.453 -1.827 -5.867 1.00 31.24 O ATOM 0 H SER A 32 3.172 -1.200 -3.020 1.00 22.02 H new ATOM 0 HA SER A 32 4.988 -2.387 -5.031 1.00 44.03 H new ATOM 0 HB2 SER A 32 3.137 0.022 -5.277 1.00 62.45 H new ATOM 0 HB3 SER A 32 4.048 -0.733 -6.570 1.00 62.45 H new ATOM 0 HG SER A 32 1.839 -1.438 -6.524 1.00 31.24 H new ATOM 526 N TYR A 33 6.084 -0.514 -3.056 1.00 4.44 N ATOM 527 CA TYR A 33 7.117 0.418 -2.620 1.00 70.33 C ATOM 528 C TYR A 33 8.369 0.286 -3.479 1.00 54.53 C ATOM 529 O TYR A 33 8.378 -0.431 -4.480 1.00 14.40 O ATOM 530 CB TYR A 33 7.464 0.176 -1.150 1.00 54.20 C ATOM 531 CG TYR A 33 8.293 -1.068 -0.921 1.00 5.43 C ATOM 532 CD1 TYR A 33 7.692 -2.315 -0.799 1.00 2.34 C ATOM 533 CD2 TYR A 33 9.677 -0.997 -0.829 1.00 42.14 C ATOM 534 CE1 TYR A 33 8.446 -3.454 -0.590 1.00 60.33 C ATOM 535 CE2 TYR A 33 10.439 -2.131 -0.621 1.00 44.51 C ATOM 536 CZ TYR A 33 9.818 -3.356 -0.503 1.00 54.34 C ATOM 537 OH TYR A 33 10.573 -4.488 -0.294 1.00 3.34 O ATOM 0 H TYR A 33 5.792 -1.183 -2.344 1.00 4.44 H new ATOM 0 HA TYR A 33 6.728 1.430 -2.733 1.00 70.33 H new ATOM 0 HB2 TYR A 33 8.007 1.040 -0.766 1.00 54.20 H new ATOM 0 HB3 TYR A 33 6.541 0.098 -0.575 1.00 54.20 H new ATOM 0 HD1 TYR A 33 6.617 -2.395 -0.869 1.00 2.34 H new ATOM 0 HD2 TYR A 33 10.166 -0.039 -0.922 1.00 42.14 H new ATOM 0 HE1 TYR A 33 7.963 -4.415 -0.495 1.00 60.33 H new ATOM 0 HE2 TYR A 33 11.514 -2.058 -0.551 1.00 44.51 H new ATOM 0 HH TYR A 33 11.522 -4.246 -0.259 1.00 3.34 H new ATOM 547 N LYS A 34 9.428 0.983 -3.081 1.00 12.42 N ATOM 548 CA LYS A 34 10.690 0.944 -3.811 1.00 3.23 C ATOM 549 C LYS A 34 11.445 -0.350 -3.523 1.00 51.42 C ATOM 550 O LYS A 34 12.548 -0.328 -2.976 1.00 73.30 O ATOM 551 CB LYS A 34 11.557 2.147 -3.437 1.00 45.42 C ATOM 552 CG LYS A 34 11.813 2.273 -1.946 1.00 12.40 C ATOM 553 CD LYS A 34 10.901 3.307 -1.308 1.00 4.40 C ATOM 554 CE LYS A 34 11.531 4.691 -1.323 1.00 24.34 C ATOM 555 NZ LYS A 34 12.647 4.803 -0.344 1.00 62.54 N ATOM 0 H LYS A 34 9.437 1.582 -2.256 1.00 12.42 H new ATOM 0 HA LYS A 34 10.466 0.984 -4.877 1.00 3.23 H new ATOM 0 HB2 LYS A 34 12.513 2.071 -3.956 1.00 45.42 H new ATOM 0 HB3 LYS A 34 11.073 3.057 -3.792 1.00 45.42 H new ATOM 0 HG2 LYS A 34 11.659 1.306 -1.467 1.00 12.40 H new ATOM 0 HG3 LYS A 34 12.853 2.551 -1.777 1.00 12.40 H new ATOM 0 HD2 LYS A 34 9.950 3.333 -1.841 1.00 4.40 H new ATOM 0 HD3 LYS A 34 10.683 3.017 -0.280 1.00 4.40 H new ATOM 0 HE2 LYS A 34 11.903 4.910 -2.324 1.00 24.34 H new ATOM 0 HE3 LYS A 34 10.771 5.438 -1.095 1.00 24.34 H new ATOM 0 HZ1 LYS A 34 12.859 5.807 -0.172 1.00 62.54 H new ATOM 0 HZ2 LYS A 34 12.371 4.349 0.550 1.00 62.54 H new ATOM 0 HZ3 LYS A 34 13.492 4.332 -0.725 1.00 62.54 H new ATOM 569 N LYS A 35 10.846 -1.475 -3.896 1.00 51.40 N ATOM 570 CA LYS A 35 11.463 -2.779 -3.681 1.00 71.44 C ATOM 571 C LYS A 35 12.595 -3.017 -4.675 1.00 42.13 C ATOM 572 O LYS A 35 13.526 -3.774 -4.401 1.00 55.33 O ATOM 573 CB LYS A 35 10.416 -3.888 -3.810 1.00 54.11 C ATOM 574 CG LYS A 35 10.945 -5.267 -3.454 1.00 12.23 C ATOM 575 CD LYS A 35 10.101 -6.366 -4.079 1.00 53.44 C ATOM 576 CE LYS A 35 9.072 -6.903 -3.097 1.00 12.34 C ATOM 577 NZ LYS A 35 9.700 -7.741 -2.037 1.00 71.55 N ATOM 0 H LYS A 35 9.933 -1.511 -4.349 1.00 51.40 H new ATOM 0 HA LYS A 35 11.879 -2.794 -2.674 1.00 71.44 H new ATOM 0 HB2 LYS A 35 9.570 -3.654 -3.164 1.00 54.11 H new ATOM 0 HB3 LYS A 35 10.041 -3.905 -4.833 1.00 54.11 H new ATOM 0 HG2 LYS A 35 11.976 -5.361 -3.794 1.00 12.23 H new ATOM 0 HG3 LYS A 35 10.954 -5.386 -2.371 1.00 12.23 H new ATOM 0 HD2 LYS A 35 9.595 -5.979 -4.963 1.00 53.44 H new ATOM 0 HD3 LYS A 35 10.747 -7.178 -4.411 1.00 53.44 H new ATOM 0 HE2 LYS A 35 8.542 -6.070 -2.635 1.00 12.34 H new ATOM 0 HE3 LYS A 35 8.330 -7.494 -3.635 1.00 12.34 H new ATOM 0 HZ1 LYS A 35 8.969 -8.314 -1.569 1.00 71.55 H new ATOM 0 HZ2 LYS A 35 10.410 -8.368 -2.466 1.00 71.55 H new ATOM 0 HZ3 LYS A 35 10.160 -7.126 -1.335 1.00 71.55 H new ATOM 591 N LEU A 36 12.510 -2.363 -5.828 1.00 3.13 N ATOM 592 CA LEU A 36 13.529 -2.501 -6.863 1.00 11.31 C ATOM 593 C LEU A 36 14.918 -2.213 -6.301 1.00 11.53 C ATOM 594 O LEU A 36 15.877 -2.929 -6.592 1.00 34.20 O ATOM 595 CB LEU A 36 13.231 -1.557 -8.029 1.00 12.30 C ATOM 596 CG LEU A 36 12.786 -0.144 -7.652 1.00 11.41 C ATOM 597 CD1 LEU A 36 13.703 0.891 -8.285 1.00 70.43 C ATOM 598 CD2 LEU A 36 11.343 0.091 -8.072 1.00 2.14 C ATOM 0 H LEU A 36 11.746 -1.732 -6.070 1.00 3.13 H new ATOM 0 HA LEU A 36 13.510 -3.530 -7.223 1.00 11.31 H new ATOM 0 HB2 LEU A 36 14.126 -1.482 -8.647 1.00 12.30 H new ATOM 0 HB3 LEU A 36 12.454 -2.008 -8.646 1.00 12.30 H new ATOM 0 HG LEU A 36 12.849 -0.041 -6.569 1.00 11.41 H new ATOM 0 HD11 LEU A 36 13.371 1.891 -8.006 1.00 70.43 H new ATOM 0 HD12 LEU A 36 14.723 0.736 -7.934 1.00 70.43 H new ATOM 0 HD13 LEU A 36 13.673 0.789 -9.370 1.00 70.43 H new ATOM 0 HD21 LEU A 36 11.044 1.102 -7.796 1.00 2.14 H new ATOM 0 HD22 LEU A 36 11.254 -0.032 -9.151 1.00 2.14 H new ATOM 0 HD23 LEU A 36 10.696 -0.629 -7.570 1.00 2.14 H new ATOM 610 N ILE A 37 15.017 -1.161 -5.496 1.00 12.45 N ATOM 611 CA ILE A 37 16.288 -0.781 -4.891 1.00 52.33 C ATOM 612 C ILE A 37 16.145 -0.588 -3.385 1.00 41.11 C ATOM 613 O ILE A 37 15.203 0.052 -2.918 1.00 45.12 O ATOM 614 CB ILE A 37 16.841 0.516 -5.513 1.00 12.12 C ATOM 615 CG1 ILE A 37 17.027 0.344 -7.022 1.00 61.14 C ATOM 616 CG2 ILE A 37 18.157 0.901 -4.852 1.00 12.14 C ATOM 617 CD1 ILE A 37 18.060 -0.698 -7.390 1.00 70.15 C ATOM 0 H ILE A 37 14.234 -0.557 -5.248 1.00 12.45 H new ATOM 0 HA ILE A 37 16.986 -1.595 -5.085 1.00 52.33 H new ATOM 0 HB ILE A 37 16.123 1.318 -5.343 1.00 12.12 H new ATOM 0 HG12 ILE A 37 16.071 0.070 -7.468 1.00 61.14 H new ATOM 0 HG13 ILE A 37 17.318 1.301 -7.455 1.00 61.14 H new ATOM 0 HG21 ILE A 37 18.535 1.819 -5.302 1.00 12.14 H new ATOM 0 HG22 ILE A 37 17.996 1.059 -3.786 1.00 12.14 H new ATOM 0 HG23 ILE A 37 18.883 0.101 -4.995 1.00 12.14 H new ATOM 0 HD11 ILE A 37 18.138 -0.765 -8.475 1.00 70.15 H new ATOM 0 HD12 ILE A 37 19.027 -0.415 -6.973 1.00 70.15 H new ATOM 0 HD13 ILE A 37 17.760 -1.665 -6.987 1.00 70.15 H new ATOM 629 N MET A 38 17.086 -1.146 -2.631 1.00 32.42 N ATOM 630 CA MET A 38 17.066 -1.033 -1.177 1.00 20.41 C ATOM 631 C MET A 38 17.614 0.319 -0.729 1.00 34.53 C ATOM 632 O MET A 38 17.097 0.929 0.206 1.00 61.02 O ATOM 633 CB MET A 38 17.881 -2.162 -0.545 1.00 53.51 C ATOM 634 CG MET A 38 17.083 -3.436 -0.318 1.00 3.22 C ATOM 635 SD MET A 38 18.023 -4.696 0.565 1.00 32.24 S ATOM 636 CE MET A 38 16.889 -5.095 1.893 1.00 33.13 C ATOM 0 H MET A 38 17.871 -1.681 -3.002 1.00 32.42 H new ATOM 0 HA MET A 38 16.031 -1.113 -0.846 1.00 20.41 H new ATOM 0 HB2 MET A 38 18.733 -2.387 -1.186 1.00 53.51 H new ATOM 0 HB3 MET A 38 18.282 -1.819 0.409 1.00 53.51 H new ATOM 0 HG2 MET A 38 16.181 -3.199 0.246 1.00 3.22 H new ATOM 0 HG3 MET A 38 16.762 -3.835 -1.280 1.00 3.22 H new ATOM 0 HE1 MET A 38 17.329 -5.863 2.529 1.00 33.13 H new ATOM 0 HE2 MET A 38 16.694 -4.201 2.486 1.00 33.13 H new ATOM 0 HE3 MET A 38 15.953 -5.464 1.474 1.00 33.13 H new ATOM 646 N TYR A 39 18.662 0.778 -1.402 1.00 42.15 N ATOM 647 CA TYR A 39 19.282 2.056 -1.071 1.00 71.32 C ATOM 648 C TYR A 39 18.480 3.217 -1.654 1.00 55.33 C ATOM 649 O TYR A 39 19.006 4.312 -1.844 1.00 61.23 O ATOM 650 CB TYR A 39 20.718 2.101 -1.594 1.00 51.55 C ATOM 651 CG TYR A 39 21.726 1.483 -0.650 1.00 32.33 C ATOM 652 CD1 TYR A 39 22.144 2.158 0.490 1.00 12.34 C ATOM 653 CD2 TYR A 39 22.258 0.223 -0.899 1.00 64.11 C ATOM 654 CE1 TYR A 39 23.064 1.596 1.354 1.00 71.14 C ATOM 655 CE2 TYR A 39 23.178 -0.346 -0.040 1.00 34.32 C ATOM 656 CZ TYR A 39 23.577 0.344 1.085 1.00 52.45 C ATOM 657 OH TYR A 39 24.494 -0.218 1.944 1.00 15.15 O ATOM 658 OXT TYR A 39 17.034 3.020 -1.999 1.00 47.08 O ATOM 0 H TYR A 39 19.101 0.285 -2.180 1.00 42.15 H new ATOM 0 HA TYR A 39 19.295 2.155 0.014 1.00 71.32 H new ATOM 0 HB2 TYR A 39 20.764 1.582 -2.551 1.00 51.55 H new ATOM 0 HB3 TYR A 39 20.996 3.138 -1.780 1.00 51.55 H new ATOM 0 HD1 TYR A 39 21.743 3.138 0.704 1.00 12.34 H new ATOM 0 HD2 TYR A 39 21.947 -0.320 -1.779 1.00 64.11 H new ATOM 0 HE1 TYR A 39 23.380 2.134 2.235 1.00 71.14 H new ATOM 0 HE2 TYR A 39 23.582 -1.326 -0.248 1.00 34.32 H new ATOM 0 HH TYR A 39 24.755 -1.102 1.611 1.00 15.15 H new TER 668 TYR A 39