USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 429 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 21 CYS SG : rot -95:sc= -1.88! USER MOD Set 1.2: A 26 CYS SG : rot -94:sc= -2.81! USER MOD Set 1.3: A 31 CYS SG : rot 167:sc= 0.473 USER MOD Set 1.4: A 34 CYS SG : rot -177:sc= -5.27! USER MOD Set 1.5: A 60 CYS SG : rot -129:sc= 0.309 USER MOD Set 2.1: A 16 GLN : amide:sc= -0.666 K(o=-0.52,f=-4.4!) USER MOD Set 2.2: A 28 ASN : amide:sc= 0.147 K(o=-0.52,f=-7.9!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0975 K(o=-0.098,f=-0.64) USER MOD Single : A 13 TYR OH : rot 8:sc= 0.592 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.639 USER MOD Single : A 15 HIS : no HD1:sc= -0.101 K(o=-0.1,f=-0.61) USER MOD Single : A 18 THR OG1 : rot -72:sc= 0.541 USER MOD Single : A 23 ASN : amide:sc= -0.331 X(o=-0.33,f=-0.77) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0147 USER MOD Single : A 33 SER OG : rot -119:sc= 0.469 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00673 USER MOD Single : A 40 MET CE :methyl 135:sc= -0.129 (180deg=-0.687) USER MOD Single : A 42 ASN : amide:sc=-0.00792 X(o=-0.0079,f=-0.0079) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 LYS NZ :NH3+ -120:sc= 0.00488 (180deg=-0.393) USER MOD Single : A 53 TYR OH : rot 180:sc= -0.331 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 1.19 (180deg=1.19) USER MOD Single : A 56 ASN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 4.182 7.916 -3.307 1.00 0.00 N ATOM 65 CA ALA A 4 3.921 9.363 -3.344 1.00 0.00 C ATOM 66 C ALA A 4 4.954 10.098 -4.213 1.00 0.00 C ATOM 67 O ALA A 4 4.576 10.904 -5.049 1.00 0.00 O ATOM 68 CB ALA A 4 3.880 9.939 -1.921 1.00 0.00 C ATOM 0 HA ALA A 4 2.944 9.518 -3.803 1.00 0.00 H new ATOM 0 HB1 ALA A 4 3.686 11.011 -1.968 1.00 0.00 H new ATOM 0 HB2 ALA A 4 3.087 9.451 -1.354 1.00 0.00 H new ATOM 0 HB3 ALA A 4 4.838 9.765 -1.430 1.00 0.00 H new ATOM 74 N ALA A 5 6.245 9.758 -4.032 1.00 0.00 N ATOM 75 CA ALA A 5 7.365 10.358 -4.798 1.00 0.00 C ATOM 76 C ALA A 5 7.249 10.059 -6.305 1.00 0.00 C ATOM 77 O ALA A 5 7.534 10.919 -7.140 1.00 0.00 O ATOM 78 CB ALA A 5 8.708 9.842 -4.262 1.00 0.00 C ATOM 0 H ALA A 5 6.545 9.060 -3.352 1.00 0.00 H new ATOM 0 HA ALA A 5 7.313 11.439 -4.668 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.523 10.289 -4.831 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.809 10.113 -3.211 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.747 8.757 -4.362 1.00 0.00 H new ATOM 84 N ALA A 6 6.811 8.830 -6.614 1.00 0.00 N ATOM 85 CA ALA A 6 6.661 8.334 -7.992 1.00 0.00 C ATOM 86 C ALA A 6 5.466 8.982 -8.701 1.00 0.00 C ATOM 87 O ALA A 6 5.559 9.358 -9.869 1.00 0.00 O ATOM 88 CB ALA A 6 6.498 6.817 -7.966 1.00 0.00 C ATOM 0 H ALA A 6 6.548 8.144 -5.907 1.00 0.00 H new ATOM 0 HA ALA A 6 7.557 8.602 -8.552 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.387 6.446 -8.985 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.378 6.364 -7.509 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.613 6.556 -7.386 1.00 0.00 H new ATOM 94 N LYS A 7 4.349 9.102 -7.970 1.00 0.00 N ATOM 95 CA LYS A 7 3.101 9.692 -8.484 1.00 0.00 C ATOM 96 C LYS A 7 3.242 11.219 -8.600 1.00 0.00 C ATOM 97 O LYS A 7 2.622 11.845 -9.466 1.00 0.00 O ATOM 98 CB LYS A 7 1.924 9.306 -7.557 1.00 0.00 C ATOM 99 CG LYS A 7 0.526 9.766 -8.048 1.00 0.00 C ATOM 100 CD LYS A 7 -0.614 9.313 -7.106 1.00 0.00 C ATOM 101 CE LYS A 7 -0.741 7.780 -7.009 1.00 0.00 C ATOM 102 NZ LYS A 7 -1.692 7.366 -5.945 1.00 0.00 N ATOM 0 H LYS A 7 4.284 8.792 -7.001 1.00 0.00 H new ATOM 0 HA LYS A 7 2.898 9.300 -9.481 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.913 8.222 -7.440 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.104 9.731 -6.570 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.514 10.853 -8.131 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.347 9.368 -9.047 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.439 9.721 -6.111 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.557 9.729 -7.460 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.074 7.383 -7.968 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.239 7.347 -6.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.748 6.328 -5.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.361 7.723 -5.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.634 7.757 -6.150 1.00 0.00 H new ATOM 116 N HIS A 8 4.078 11.801 -7.714 1.00 0.00 N ATOM 117 CA HIS A 8 4.460 13.221 -7.780 1.00 0.00 C ATOM 118 C HIS A 8 5.416 13.462 -8.950 1.00 0.00 C ATOM 119 O HIS A 8 5.368 14.525 -9.533 1.00 0.00 O ATOM 120 CB HIS A 8 5.086 13.734 -6.452 1.00 0.00 C ATOM 121 CG HIS A 8 4.092 13.972 -5.341 1.00 0.00 C ATOM 122 ND1 HIS A 8 4.299 13.566 -4.043 1.00 0.00 N ATOM 123 CD2 HIS A 8 2.888 14.601 -5.344 1.00 0.00 C ATOM 124 CE1 HIS A 8 3.271 13.918 -3.303 1.00 0.00 C ATOM 125 NE2 HIS A 8 2.402 14.552 -4.065 1.00 0.00 N ATOM 0 H HIS A 8 4.504 11.298 -6.936 1.00 0.00 H new ATOM 0 HA HIS A 8 3.544 13.790 -7.940 1.00 0.00 H new ATOM 0 HB2 HIS A 8 5.826 13.010 -6.111 1.00 0.00 H new ATOM 0 HB3 HIS A 8 5.618 14.664 -6.652 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.404 15.055 -6.196 1.00 0.00 H new ATOM 0 HE1 HIS A 8 3.157 13.721 -2.247 1.00 0.00 H new ATOM 0 HE2 HIS A 8 1.513 14.942 -3.753 1.00 0.00 H new ATOM 134 N LEU A 9 6.265 12.461 -9.278 1.00 0.00 N ATOM 135 CA LEU A 9 7.175 12.516 -10.452 1.00 0.00 C ATOM 136 C LEU A 9 6.330 12.586 -11.741 1.00 0.00 C ATOM 137 O LEU A 9 6.580 13.415 -12.615 1.00 0.00 O ATOM 138 CB LEU A 9 8.145 11.282 -10.462 1.00 0.00 C ATOM 139 CG LEU A 9 9.674 11.581 -10.609 1.00 0.00 C ATOM 140 CD1 LEU A 9 10.005 12.217 -11.969 1.00 0.00 C ATOM 141 CD2 LEU A 9 10.176 12.458 -9.449 1.00 0.00 C ATOM 0 H LEU A 9 6.341 11.596 -8.742 1.00 0.00 H new ATOM 0 HA LEU A 9 7.797 13.409 -10.392 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.996 10.727 -9.536 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.848 10.625 -11.279 1.00 0.00 H new ATOM 0 HG LEU A 9 10.198 10.626 -10.565 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.076 12.408 -12.030 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.712 11.538 -12.769 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.462 13.156 -12.073 1.00 0.00 H new ATOM 0 HD21 LEU A 9 11.241 12.652 -9.574 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.633 13.403 -9.446 1.00 0.00 H new ATOM 0 HD23 LEU A 9 10.010 11.941 -8.504 1.00 0.00 H new ATOM 153 N ILE A 10 5.309 11.711 -11.800 1.00 0.00 N ATOM 154 CA ILE A 10 4.295 11.694 -12.873 1.00 0.00 C ATOM 155 C ILE A 10 3.541 13.041 -12.914 1.00 0.00 C ATOM 156 O ILE A 10 3.236 13.548 -13.989 1.00 0.00 O ATOM 157 CB ILE A 10 3.269 10.514 -12.652 1.00 0.00 C ATOM 158 CG1 ILE A 10 4.008 9.137 -12.656 1.00 0.00 C ATOM 159 CG2 ILE A 10 2.121 10.523 -13.698 1.00 0.00 C ATOM 160 CD1 ILE A 10 3.159 7.952 -12.228 1.00 0.00 C ATOM 0 H ILE A 10 5.163 10.987 -11.096 1.00 0.00 H new ATOM 0 HA ILE A 10 4.805 11.539 -13.824 1.00 0.00 H new ATOM 0 HB ILE A 10 2.810 10.667 -11.675 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.388 8.949 -13.660 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.872 9.203 -11.995 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.443 9.692 -13.502 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.573 11.462 -13.628 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.540 10.421 -14.699 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.759 7.043 -12.263 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.800 8.110 -11.211 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.308 7.852 -12.902 1.00 0.00 H new ATOM 172 N GLU A 11 3.262 13.591 -11.714 1.00 0.00 N ATOM 173 CA GLU A 11 2.577 14.885 -11.533 1.00 0.00 C ATOM 174 C GLU A 11 3.431 16.045 -12.076 1.00 0.00 C ATOM 175 O GLU A 11 2.885 17.035 -12.558 1.00 0.00 O ATOM 176 CB GLU A 11 2.249 15.110 -10.026 1.00 0.00 C ATOM 177 CG GLU A 11 1.377 16.343 -9.706 1.00 0.00 C ATOM 178 CD GLU A 11 -0.047 16.228 -10.276 1.00 0.00 C ATOM 179 OE1 GLU A 11 -0.904 15.603 -9.610 1.00 0.00 O ATOM 180 OE2 GLU A 11 -0.304 16.728 -11.393 1.00 0.00 O ATOM 0 H GLU A 11 3.510 13.142 -10.833 1.00 0.00 H new ATOM 0 HA GLU A 11 1.646 14.861 -12.099 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.743 14.222 -9.647 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.187 15.200 -9.479 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.322 16.473 -8.625 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.855 17.235 -10.110 1.00 0.00 H new ATOM 187 N ARG A 12 4.773 15.910 -11.992 1.00 0.00 N ATOM 188 CA ARG A 12 5.702 16.925 -12.524 1.00 0.00 C ATOM 189 C ARG A 12 5.626 16.927 -14.054 1.00 0.00 C ATOM 190 O ARG A 12 5.536 17.983 -14.664 1.00 0.00 O ATOM 191 CB ARG A 12 7.171 16.681 -12.087 1.00 0.00 C ATOM 192 CG ARG A 12 7.396 16.499 -10.580 1.00 0.00 C ATOM 193 CD ARG A 12 6.865 17.657 -9.712 1.00 0.00 C ATOM 194 NE ARG A 12 7.685 18.871 -9.829 1.00 0.00 N ATOM 195 CZ ARG A 12 7.991 19.705 -8.826 1.00 0.00 C ATOM 196 NH1 ARG A 12 7.515 19.517 -7.598 1.00 0.00 N ATOM 197 NH2 ARG A 12 8.770 20.744 -9.070 1.00 0.00 N ATOM 0 H ARG A 12 5.234 15.109 -11.561 1.00 0.00 H new ATOM 0 HA ARG A 12 5.397 17.889 -12.117 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.541 15.794 -12.601 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.776 17.521 -12.427 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.916 15.573 -10.263 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.464 16.383 -10.396 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.840 17.885 -10.004 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.836 17.341 -8.669 1.00 0.00 H new ATOM 0 HE ARG A 12 8.053 19.098 -10.753 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.903 18.724 -7.404 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.762 20.166 -6.850 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.129 20.902 -10.011 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.012 21.388 -8.317 1.00 0.00 H new ATOM 211 N TYR A 13 5.660 15.713 -14.651 1.00 0.00 N ATOM 212 CA TYR A 13 5.541 15.523 -16.113 1.00 0.00 C ATOM 213 C TYR A 13 4.160 15.972 -16.625 1.00 0.00 C ATOM 214 O TYR A 13 4.056 16.551 -17.701 1.00 0.00 O ATOM 215 CB TYR A 13 5.780 14.042 -16.490 1.00 0.00 C ATOM 216 CG TYR A 13 7.213 13.541 -16.282 1.00 0.00 C ATOM 217 CD1 TYR A 13 8.278 14.064 -17.025 1.00 0.00 C ATOM 218 CD2 TYR A 13 7.497 12.523 -15.377 1.00 0.00 C ATOM 219 CE1 TYR A 13 9.562 13.580 -16.867 1.00 0.00 C ATOM 220 CE2 TYR A 13 8.776 12.053 -15.215 1.00 0.00 C ATOM 221 CZ TYR A 13 9.801 12.579 -15.959 1.00 0.00 C ATOM 222 OH TYR A 13 11.069 12.080 -15.805 1.00 0.00 O ATOM 0 H TYR A 13 5.770 14.841 -14.133 1.00 0.00 H new ATOM 0 HA TYR A 13 6.303 16.142 -16.587 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.105 13.420 -15.902 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.511 13.902 -17.537 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.093 14.858 -17.733 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.697 12.095 -14.792 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.372 13.986 -17.454 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.976 11.268 -14.501 1.00 0.00 H new ATOM 0 HH TYR A 13 11.700 12.624 -16.321 1.00 0.00 H new ATOM 232 N TYR A 14 3.117 15.703 -15.823 1.00 0.00 N ATOM 233 CA TYR A 14 1.725 16.044 -16.156 1.00 0.00 C ATOM 234 C TYR A 14 1.555 17.569 -16.180 1.00 0.00 C ATOM 235 O TYR A 14 1.019 18.129 -17.136 1.00 0.00 O ATOM 236 CB TYR A 14 0.761 15.393 -15.133 1.00 0.00 C ATOM 237 CG TYR A 14 -0.728 15.662 -15.412 1.00 0.00 C ATOM 238 CD1 TYR A 14 -1.382 15.032 -16.473 1.00 0.00 C ATOM 239 CD2 TYR A 14 -1.469 16.555 -14.629 1.00 0.00 C ATOM 240 CE1 TYR A 14 -2.714 15.277 -16.735 1.00 0.00 C ATOM 241 CE2 TYR A 14 -2.798 16.800 -14.891 1.00 0.00 C ATOM 242 CZ TYR A 14 -3.418 16.160 -15.941 1.00 0.00 C ATOM 243 OH TYR A 14 -4.748 16.400 -16.204 1.00 0.00 O ATOM 0 H TYR A 14 3.217 15.240 -14.920 1.00 0.00 H new ATOM 0 HA TYR A 14 1.483 15.656 -17.145 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.929 14.316 -15.126 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.005 15.760 -14.136 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.836 14.342 -17.099 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.989 17.061 -13.804 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.205 14.780 -17.559 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.353 17.492 -14.275 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.099 17.044 -15.554 1.00 0.00 H new ATOM 253 N HIS A 15 2.047 18.212 -15.103 1.00 0.00 N ATOM 254 CA HIS A 15 2.108 19.680 -14.974 1.00 0.00 C ATOM 255 C HIS A 15 2.956 20.279 -16.105 1.00 0.00 C ATOM 256 O HIS A 15 2.641 21.343 -16.612 1.00 0.00 O ATOM 257 CB HIS A 15 2.712 20.079 -13.592 1.00 0.00 C ATOM 258 CG HIS A 15 2.947 21.568 -13.399 1.00 0.00 C ATOM 259 ND1 HIS A 15 4.050 22.230 -13.905 1.00 0.00 N ATOM 260 CD2 HIS A 15 2.221 22.515 -12.750 1.00 0.00 C ATOM 261 CE1 HIS A 15 3.992 23.502 -13.577 1.00 0.00 C ATOM 262 NE2 HIS A 15 2.896 23.699 -12.874 1.00 0.00 N ATOM 0 H HIS A 15 2.417 17.721 -14.289 1.00 0.00 H new ATOM 0 HA HIS A 15 1.094 20.074 -15.044 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.044 19.727 -12.806 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.660 19.557 -13.463 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.285 22.362 -12.233 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.719 24.256 -13.839 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.597 24.593 -12.484 1.00 0.00 H new ATOM 271 N GLN A 16 4.039 19.569 -16.472 1.00 0.00 N ATOM 272 CA GLN A 16 5.006 20.021 -17.487 1.00 0.00 C ATOM 273 C GLN A 16 4.330 20.095 -18.872 1.00 0.00 C ATOM 274 O GLN A 16 4.533 21.052 -19.611 1.00 0.00 O ATOM 275 CB GLN A 16 6.231 19.065 -17.514 1.00 0.00 C ATOM 276 CG GLN A 16 7.433 19.553 -18.340 1.00 0.00 C ATOM 277 CD GLN A 16 8.595 18.550 -18.432 1.00 0.00 C ATOM 278 OE1 GLN A 16 9.753 18.947 -18.486 1.00 0.00 O ATOM 279 NE2 GLN A 16 8.293 17.260 -18.517 1.00 0.00 N ATOM 0 H GLN A 16 4.268 18.660 -16.070 1.00 0.00 H new ATOM 0 HA GLN A 16 5.356 21.020 -17.229 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.561 18.896 -16.489 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.909 18.101 -17.908 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.093 19.789 -19.348 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.804 20.480 -17.904 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.319 16.960 -18.469 1.00 0.00 H new ATOM 0 HE22 GLN A 16 9.035 16.569 -18.631 1.00 0.00 H new ATOM 288 N LEU A 17 3.508 19.081 -19.184 1.00 0.00 N ATOM 289 CA LEU A 17 2.803 18.971 -20.478 1.00 0.00 C ATOM 290 C LEU A 17 1.606 19.944 -20.555 1.00 0.00 C ATOM 291 O LEU A 17 1.465 20.692 -21.528 1.00 0.00 O ATOM 292 CB LEU A 17 2.328 17.507 -20.688 1.00 0.00 C ATOM 293 CG LEU A 17 3.470 16.439 -20.787 1.00 0.00 C ATOM 294 CD1 LEU A 17 2.929 15.007 -20.613 1.00 0.00 C ATOM 295 CD2 LEU A 17 4.259 16.568 -22.111 1.00 0.00 C ATOM 0 H LEU A 17 3.311 18.310 -18.546 1.00 0.00 H new ATOM 0 HA LEU A 17 3.497 19.245 -21.272 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.669 17.235 -19.863 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.732 17.463 -21.600 1.00 0.00 H new ATOM 0 HG LEU A 17 4.158 16.638 -19.966 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.751 14.296 -20.688 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.456 14.913 -19.635 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.196 14.798 -21.392 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.042 15.811 -22.143 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.582 16.426 -22.953 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.710 17.559 -22.171 1.00 0.00 H new ATOM 307 N THR A 18 0.748 19.923 -19.518 1.00 0.00 N ATOM 308 CA THR A 18 -0.495 20.717 -19.495 1.00 0.00 C ATOM 309 C THR A 18 -0.200 22.213 -19.242 1.00 0.00 C ATOM 310 O THR A 18 -0.485 23.061 -20.098 1.00 0.00 O ATOM 311 CB THR A 18 -1.509 20.178 -18.420 1.00 0.00 C ATOM 312 OG1 THR A 18 -0.937 20.268 -17.102 1.00 0.00 O ATOM 313 CG2 THR A 18 -1.918 18.714 -18.693 1.00 0.00 C ATOM 0 H THR A 18 0.894 19.361 -18.680 1.00 0.00 H new ATOM 0 HA THR A 18 -0.955 20.614 -20.478 1.00 0.00 H new ATOM 0 HB THR A 18 -2.401 20.801 -18.484 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.239 19.588 -17.001 1.00 0.00 H new ATOM 0 HG21 THR A 18 -2.619 18.383 -17.927 1.00 0.00 H new ATOM 0 HG22 THR A 18 -2.392 18.645 -19.672 1.00 0.00 H new ATOM 0 HG23 THR A 18 -1.032 18.079 -18.673 1.00 0.00 H new ATOM 321 N GLU A 19 0.409 22.514 -18.075 1.00 0.00 N ATOM 322 CA GLU A 19 0.632 23.899 -17.603 1.00 0.00 C ATOM 323 C GLU A 19 1.905 24.490 -18.221 1.00 0.00 C ATOM 324 O GLU A 19 1.881 25.589 -18.779 1.00 0.00 O ATOM 325 CB GLU A 19 0.724 23.940 -16.043 1.00 0.00 C ATOM 326 CG GLU A 19 -0.447 23.257 -15.301 1.00 0.00 C ATOM 327 CD GLU A 19 -1.830 23.792 -15.709 1.00 0.00 C ATOM 328 OE1 GLU A 19 -2.160 24.946 -15.357 1.00 0.00 O ATOM 329 OE2 GLU A 19 -2.588 23.067 -16.397 1.00 0.00 O ATOM 0 H GLU A 19 0.760 21.804 -17.433 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.218 24.503 -17.921 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.655 23.464 -15.736 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.778 24.981 -15.725 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.411 22.184 -15.492 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.316 23.394 -14.228 1.00 0.00 H new ATOM 336 N GLY A 20 3.004 23.717 -18.139 1.00 0.00 N ATOM 337 CA GLY A 20 4.333 24.163 -18.550 1.00 0.00 C ATOM 338 C GLY A 20 5.222 24.511 -17.370 1.00 0.00 C ATOM 339 O GLY A 20 5.479 23.656 -16.513 1.00 0.00 O ATOM 0 H GLY A 20 2.986 22.761 -17.783 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.809 23.380 -19.140 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.236 25.035 -19.197 1.00 0.00 H new ATOM 343 N CYS A 21 5.705 25.768 -17.342 1.00 0.00 N ATOM 344 CA CYS A 21 6.578 26.275 -16.262 1.00 0.00 C ATOM 345 C CYS A 21 6.531 27.809 -16.122 1.00 0.00 C ATOM 346 O CYS A 21 7.205 28.366 -15.251 1.00 0.00 O ATOM 347 CB CYS A 21 8.023 25.835 -16.543 1.00 0.00 C ATOM 348 SG CYS A 21 8.596 26.275 -18.217 1.00 0.00 S ATOM 0 H CYS A 21 5.503 26.460 -18.064 1.00 0.00 H new ATOM 0 HA CYS A 21 6.213 25.857 -15.323 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.685 26.293 -15.808 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.099 24.756 -16.412 1.00 0.00 H new ATOM 0 HG CYS A 21 8.417 25.266 -19.016 1.00 0.00 H new ATOM 353 N GLY A 22 5.734 28.489 -16.959 1.00 0.00 N ATOM 354 CA GLY A 22 5.731 29.960 -17.010 1.00 0.00 C ATOM 355 C GLY A 22 6.811 30.541 -17.933 1.00 0.00 C ATOM 356 O GLY A 22 6.596 31.591 -18.548 1.00 0.00 O ATOM 0 H GLY A 22 5.084 28.046 -17.609 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.753 30.302 -17.348 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.876 30.351 -16.003 1.00 0.00 H new ATOM 360 N ASN A 23 7.983 29.861 -17.990 1.00 0.00 N ATOM 361 CA ASN A 23 9.138 30.264 -18.815 1.00 0.00 C ATOM 362 C ASN A 23 8.759 30.409 -20.307 1.00 0.00 C ATOM 363 O ASN A 23 8.391 29.428 -20.967 1.00 0.00 O ATOM 364 CB ASN A 23 10.285 29.229 -18.632 1.00 0.00 C ATOM 365 CG ASN A 23 11.557 29.511 -19.452 1.00 0.00 C ATOM 366 OD1 ASN A 23 12.225 28.578 -19.894 1.00 0.00 O ATOM 367 ND2 ASN A 23 11.930 30.774 -19.623 1.00 0.00 N ATOM 0 H ASN A 23 8.150 29.008 -17.456 1.00 0.00 H new ATOM 0 HA ASN A 23 9.476 31.245 -18.480 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.553 29.190 -17.576 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.909 28.242 -18.902 1.00 0.00 H new ATOM 0 HD21 ASN A 23 12.788 30.988 -20.131 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.358 31.530 -19.246 1.00 0.00 H new ATOM 374 N GLU A 24 8.858 31.658 -20.807 1.00 0.00 N ATOM 375 CA GLU A 24 8.501 32.034 -22.185 1.00 0.00 C ATOM 376 C GLU A 24 9.454 31.385 -23.214 1.00 0.00 C ATOM 377 O GLU A 24 9.015 30.806 -24.213 1.00 0.00 O ATOM 378 CB GLU A 24 8.510 33.594 -22.311 1.00 0.00 C ATOM 379 CG GLU A 24 9.865 34.261 -21.967 1.00 0.00 C ATOM 380 CD GLU A 24 9.840 35.796 -21.999 1.00 0.00 C ATOM 381 OE1 GLU A 24 10.057 36.383 -23.079 1.00 0.00 O ATOM 382 OE2 GLU A 24 9.613 36.425 -20.942 1.00 0.00 O ATOM 0 H GLU A 24 9.194 32.445 -20.252 1.00 0.00 H new ATOM 0 HA GLU A 24 7.500 31.662 -22.404 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.235 33.865 -23.331 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.742 34.003 -21.655 1.00 0.00 H new ATOM 0 HG2 GLU A 24 10.175 33.935 -20.974 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.620 33.907 -22.669 1.00 0.00 H new ATOM 389 N ALA A 25 10.765 31.444 -22.919 1.00 0.00 N ATOM 390 CA ALA A 25 11.831 30.967 -23.821 1.00 0.00 C ATOM 391 C ALA A 25 12.237 29.536 -23.437 1.00 0.00 C ATOM 392 O ALA A 25 13.427 29.190 -23.396 1.00 0.00 O ATOM 393 CB ALA A 25 13.026 31.932 -23.739 1.00 0.00 C ATOM 0 H ALA A 25 11.118 31.827 -22.042 1.00 0.00 H new ATOM 0 HA ALA A 25 11.472 30.945 -24.850 1.00 0.00 H new ATOM 0 HB1 ALA A 25 13.819 31.587 -24.403 1.00 0.00 H new ATOM 0 HB2 ALA A 25 12.709 32.930 -24.041 1.00 0.00 H new ATOM 0 HB3 ALA A 25 13.398 31.964 -22.715 1.00 0.00 H new ATOM 399 N CYS A 26 11.223 28.691 -23.197 1.00 0.00 N ATOM 400 CA CYS A 26 11.429 27.321 -22.727 1.00 0.00 C ATOM 401 C CYS A 26 11.877 26.399 -23.880 1.00 0.00 C ATOM 402 O CYS A 26 11.275 26.397 -24.959 1.00 0.00 O ATOM 403 CB CYS A 26 10.167 26.777 -22.043 1.00 0.00 C ATOM 404 SG CYS A 26 10.401 25.087 -21.440 1.00 0.00 S ATOM 0 H CYS A 26 10.242 28.941 -23.324 1.00 0.00 H new ATOM 0 HA CYS A 26 12.229 27.339 -21.986 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.898 27.426 -21.210 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.335 26.799 -22.746 1.00 0.00 H new ATOM 0 HG CYS A 26 9.977 24.244 -22.335 1.00 0.00 H new ATOM 409 N THR A 27 12.948 25.627 -23.622 1.00 0.00 N ATOM 410 CA THR A 27 13.617 24.777 -24.621 1.00 0.00 C ATOM 411 C THR A 27 12.984 23.367 -24.726 1.00 0.00 C ATOM 412 O THR A 27 12.904 22.797 -25.822 1.00 0.00 O ATOM 413 CB THR A 27 15.130 24.653 -24.247 1.00 0.00 C ATOM 414 OG1 THR A 27 15.253 24.215 -22.886 1.00 0.00 O ATOM 415 CG2 THR A 27 15.883 25.987 -24.413 1.00 0.00 C ATOM 0 H THR A 27 13.379 25.576 -22.699 1.00 0.00 H new ATOM 0 HA THR A 27 13.497 25.250 -25.596 1.00 0.00 H new ATOM 0 HB THR A 27 15.576 23.928 -24.928 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.201 24.136 -22.652 1.00 0.00 H new ATOM 0 HG21 THR A 27 16.930 25.850 -24.141 1.00 0.00 H new ATOM 0 HG22 THR A 27 15.817 26.315 -25.450 1.00 0.00 H new ATOM 0 HG23 THR A 27 15.435 26.741 -23.765 1.00 0.00 H new ATOM 423 N ASN A 28 12.534 22.840 -23.573 1.00 0.00 N ATOM 424 CA ASN A 28 12.089 21.432 -23.413 1.00 0.00 C ATOM 425 C ASN A 28 10.813 21.138 -24.252 1.00 0.00 C ATOM 426 O ASN A 28 9.746 21.670 -23.961 1.00 0.00 O ATOM 427 CB ASN A 28 11.837 21.162 -21.894 1.00 0.00 C ATOM 428 CG ASN A 28 11.582 19.688 -21.513 1.00 0.00 C ATOM 429 OD1 ASN A 28 11.076 18.892 -22.293 1.00 0.00 O ATOM 430 ND2 ASN A 28 11.936 19.315 -20.292 1.00 0.00 N ATOM 0 H ASN A 28 12.466 23.382 -22.712 1.00 0.00 H new ATOM 0 HA ASN A 28 12.867 20.764 -23.783 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.699 21.520 -21.332 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.980 21.755 -21.575 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.788 18.352 -19.990 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.357 19.991 -19.654 1.00 0.00 H new ATOM 437 N GLU A 29 10.940 20.254 -25.260 1.00 0.00 N ATOM 438 CA GLU A 29 9.828 19.891 -26.179 1.00 0.00 C ATOM 439 C GLU A 29 8.683 19.141 -25.456 1.00 0.00 C ATOM 440 O GLU A 29 7.553 19.131 -25.942 1.00 0.00 O ATOM 441 CB GLU A 29 10.336 19.037 -27.377 1.00 0.00 C ATOM 442 CG GLU A 29 10.923 17.641 -27.022 1.00 0.00 C ATOM 443 CD GLU A 29 12.360 17.675 -26.467 1.00 0.00 C ATOM 444 OE1 GLU A 29 13.317 17.625 -27.268 1.00 0.00 O ATOM 445 OE2 GLU A 29 12.539 17.772 -25.239 1.00 0.00 O ATOM 0 H GLU A 29 11.813 19.768 -25.466 1.00 0.00 H new ATOM 0 HA GLU A 29 9.429 20.833 -26.555 1.00 0.00 H new ATOM 0 HB2 GLU A 29 9.509 18.895 -28.072 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.101 19.607 -27.905 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.274 17.164 -26.287 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.906 17.016 -27.915 1.00 0.00 H new ATOM 452 N PHE A 30 8.993 18.520 -24.300 1.00 0.00 N ATOM 453 CA PHE A 30 8.000 17.817 -23.445 1.00 0.00 C ATOM 454 C PHE A 30 7.360 18.782 -22.420 1.00 0.00 C ATOM 455 O PHE A 30 6.885 18.354 -21.362 1.00 0.00 O ATOM 456 CB PHE A 30 8.681 16.632 -22.693 1.00 0.00 C ATOM 457 CG PHE A 30 9.319 15.595 -23.609 1.00 0.00 C ATOM 458 CD1 PHE A 30 8.526 14.809 -24.444 1.00 0.00 C ATOM 459 CD2 PHE A 30 10.700 15.401 -23.634 1.00 0.00 C ATOM 460 CE1 PHE A 30 9.095 13.864 -25.271 1.00 0.00 C ATOM 461 CE2 PHE A 30 11.265 14.453 -24.463 1.00 0.00 C ATOM 462 CZ PHE A 30 10.462 13.686 -25.281 1.00 0.00 C ATOM 0 H PHE A 30 9.942 18.489 -23.927 1.00 0.00 H new ATOM 0 HA PHE A 30 7.213 17.433 -24.094 1.00 0.00 H new ATOM 0 HB2 PHE A 30 9.446 17.031 -22.026 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.938 16.139 -22.067 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.454 14.942 -24.443 1.00 0.00 H new ATOM 0 HD2 PHE A 30 11.335 16.000 -22.997 1.00 0.00 H new ATOM 0 HE1 PHE A 30 8.468 13.262 -25.912 1.00 0.00 H new ATOM 0 HE2 PHE A 30 12.336 14.312 -24.471 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.905 12.945 -25.930 1.00 0.00 H new ATOM 472 N CYS A 31 7.312 20.079 -22.758 1.00 0.00 N ATOM 473 CA CYS A 31 6.880 21.130 -21.824 1.00 0.00 C ATOM 474 C CYS A 31 6.059 22.183 -22.566 1.00 0.00 C ATOM 475 O CYS A 31 6.419 22.567 -23.679 1.00 0.00 O ATOM 476 CB CYS A 31 8.120 21.788 -21.191 1.00 0.00 C ATOM 477 SG CYS A 31 7.792 22.896 -19.786 1.00 0.00 S ATOM 0 H CYS A 31 7.570 20.428 -23.681 1.00 0.00 H new ATOM 0 HA CYS A 31 6.262 20.687 -21.043 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.797 21.001 -20.859 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.642 22.354 -21.962 1.00 0.00 H new ATOM 0 HG CYS A 31 8.907 23.157 -19.170 1.00 0.00 H new ATOM 482 N ALA A 32 4.987 22.663 -21.931 1.00 0.00 N ATOM 483 CA ALA A 32 4.146 23.739 -22.469 1.00 0.00 C ATOM 484 C ALA A 32 4.876 25.088 -22.352 1.00 0.00 C ATOM 485 O ALA A 32 5.831 25.215 -21.560 1.00 0.00 O ATOM 486 CB ALA A 32 2.797 23.748 -21.741 1.00 0.00 C ATOM 0 H ALA A 32 4.675 22.315 -21.024 1.00 0.00 H new ATOM 0 HA ALA A 32 3.953 23.566 -23.528 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.173 24.547 -22.141 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.298 22.790 -21.888 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.959 23.913 -20.676 1.00 0.00 H new ATOM 492 N SER A 33 4.428 26.061 -23.173 1.00 0.00 N ATOM 493 CA SER A 33 5.094 27.368 -23.388 1.00 0.00 C ATOM 494 C SER A 33 6.408 27.198 -24.204 1.00 0.00 C ATOM 495 O SER A 33 7.217 28.131 -24.298 1.00 0.00 O ATOM 496 CB SER A 33 5.329 28.138 -22.055 1.00 0.00 C ATOM 497 OG SER A 33 5.718 29.487 -22.283 1.00 0.00 O ATOM 0 H SER A 33 3.573 25.959 -23.719 1.00 0.00 H new ATOM 0 HA SER A 33 4.416 27.984 -23.979 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.416 28.119 -21.459 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.100 27.631 -21.474 1.00 0.00 H new ATOM 0 HG SER A 33 6.606 29.641 -21.898 1.00 0.00 H new ATOM 503 N CYS A 34 6.618 25.988 -24.777 1.00 0.00 N ATOM 504 CA CYS A 34 7.657 25.732 -25.794 1.00 0.00 C ATOM 505 C CYS A 34 6.993 25.683 -27.183 1.00 0.00 C ATOM 506 O CYS A 34 5.923 25.072 -27.315 1.00 0.00 O ATOM 507 CB CYS A 34 8.366 24.404 -25.485 1.00 0.00 C ATOM 508 SG CYS A 34 8.990 24.335 -23.806 1.00 0.00 S ATOM 0 H CYS A 34 6.067 25.162 -24.543 1.00 0.00 H new ATOM 0 HA CYS A 34 8.400 26.529 -25.781 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.672 23.579 -25.646 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.192 24.266 -26.182 1.00 0.00 H new ATOM 0 HG CYS A 34 9.629 23.217 -23.626 1.00 0.00 H new ATOM 514 N PRO A 35 7.610 26.310 -28.241 1.00 0.00 N ATOM 515 CA PRO A 35 7.002 26.388 -29.601 1.00 0.00 C ATOM 516 C PRO A 35 6.967 25.012 -30.306 1.00 0.00 C ATOM 517 O PRO A 35 6.107 24.755 -31.159 1.00 0.00 O ATOM 518 CB PRO A 35 7.929 27.392 -30.342 1.00 0.00 C ATOM 519 CG PRO A 35 9.259 27.217 -29.674 1.00 0.00 C ATOM 520 CD PRO A 35 8.951 26.966 -28.208 1.00 0.00 C ATOM 0 HA PRO A 35 5.959 26.703 -29.579 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.985 27.171 -31.408 1.00 0.00 H new ATOM 0 HB3 PRO A 35 7.566 28.415 -30.247 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.808 26.381 -30.108 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.879 28.105 -29.798 1.00 0.00 H new ATOM 0 HD2 PRO A 35 9.700 26.324 -27.745 1.00 0.00 H new ATOM 0 HD3 PRO A 35 8.930 27.895 -27.638 1.00 0.00 H new ATOM 528 N THR A 36 7.910 24.142 -29.917 1.00 0.00 N ATOM 529 CA THR A 36 8.076 22.800 -30.485 1.00 0.00 C ATOM 530 C THR A 36 7.133 21.771 -29.820 1.00 0.00 C ATOM 531 O THR A 36 6.957 20.662 -30.341 1.00 0.00 O ATOM 532 CB THR A 36 9.569 22.356 -30.350 1.00 0.00 C ATOM 533 OG1 THR A 36 9.997 22.493 -28.981 1.00 0.00 O ATOM 534 CG2 THR A 36 10.492 23.194 -31.261 1.00 0.00 C ATOM 0 H THR A 36 8.589 24.356 -29.187 1.00 0.00 H new ATOM 0 HA THR A 36 7.805 22.840 -31.540 1.00 0.00 H new ATOM 0 HB THR A 36 9.637 21.313 -30.660 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.932 22.212 -28.901 1.00 0.00 H new ATOM 0 HG21 THR A 36 11.522 22.859 -31.142 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.188 23.070 -32.300 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.418 24.246 -30.985 1.00 0.00 H new ATOM 542 N PHE A 37 6.521 22.151 -28.675 1.00 0.00 N ATOM 543 CA PHE A 37 5.533 21.298 -27.983 1.00 0.00 C ATOM 544 C PHE A 37 4.205 21.284 -28.758 1.00 0.00 C ATOM 545 O PHE A 37 3.730 22.328 -29.220 1.00 0.00 O ATOM 546 CB PHE A 37 5.301 21.768 -26.522 1.00 0.00 C ATOM 547 CG PHE A 37 4.257 20.943 -25.744 1.00 0.00 C ATOM 548 CD1 PHE A 37 4.493 19.603 -25.437 1.00 0.00 C ATOM 549 CD2 PHE A 37 3.044 21.503 -25.338 1.00 0.00 C ATOM 550 CE1 PHE A 37 3.560 18.853 -24.754 1.00 0.00 C ATOM 551 CE2 PHE A 37 2.113 20.749 -24.652 1.00 0.00 C ATOM 552 CZ PHE A 37 2.369 19.423 -24.362 1.00 0.00 C ATOM 0 H PHE A 37 6.695 23.043 -28.212 1.00 0.00 H new ATOM 0 HA PHE A 37 5.934 20.285 -27.947 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.249 21.729 -25.986 1.00 0.00 H new ATOM 0 HB3 PHE A 37 4.985 22.811 -26.535 1.00 0.00 H new ATOM 0 HD1 PHE A 37 5.423 19.145 -25.740 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.832 22.538 -25.563 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.763 17.817 -24.526 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.181 21.198 -24.341 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.637 18.834 -23.829 1.00 0.00 H new ATOM 562 N LEU A 38 3.620 20.091 -28.896 1.00 0.00 N ATOM 563 CA LEU A 38 2.301 19.905 -29.508 1.00 0.00 C ATOM 564 C LEU A 38 1.257 19.722 -28.406 1.00 0.00 C ATOM 565 O LEU A 38 1.396 18.842 -27.546 1.00 0.00 O ATOM 566 CB LEU A 38 2.340 18.701 -30.474 1.00 0.00 C ATOM 567 CG LEU A 38 3.336 18.870 -31.667 1.00 0.00 C ATOM 568 CD1 LEU A 38 3.425 17.592 -32.519 1.00 0.00 C ATOM 569 CD2 LEU A 38 2.961 20.093 -32.545 1.00 0.00 C ATOM 0 H LEU A 38 4.051 19.221 -28.584 1.00 0.00 H new ATOM 0 HA LEU A 38 2.025 20.784 -30.091 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.611 17.807 -29.912 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.339 18.536 -30.872 1.00 0.00 H new ATOM 0 HG LEU A 38 4.322 19.051 -31.239 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.127 17.749 -33.338 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.770 16.765 -31.899 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.441 17.356 -32.925 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.672 20.183 -33.366 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.957 19.958 -32.948 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.989 20.998 -31.939 1.00 0.00 H new ATOM 581 N ARG A 39 0.231 20.579 -28.440 1.00 0.00 N ATOM 582 CA ARG A 39 -0.795 20.678 -27.391 1.00 0.00 C ATOM 583 C ARG A 39 -1.717 19.445 -27.378 1.00 0.00 C ATOM 584 O ARG A 39 -2.723 19.390 -28.094 1.00 0.00 O ATOM 585 CB ARG A 39 -1.632 21.980 -27.549 1.00 0.00 C ATOM 586 CG ARG A 39 -0.883 23.285 -27.219 1.00 0.00 C ATOM 587 CD ARG A 39 -0.358 23.314 -25.774 1.00 0.00 C ATOM 588 NE ARG A 39 -1.404 22.970 -24.789 1.00 0.00 N ATOM 589 CZ ARG A 39 -1.206 22.768 -23.478 1.00 0.00 C ATOM 590 NH1 ARG A 39 -0.007 22.907 -22.940 1.00 0.00 N ATOM 591 NH2 ARG A 39 -2.221 22.409 -22.710 1.00 0.00 N ATOM 0 H ARG A 39 0.086 21.234 -29.208 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.274 20.715 -26.434 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.995 22.038 -28.575 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.508 21.910 -26.905 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.047 23.404 -27.908 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.550 24.133 -27.377 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.472 22.615 -25.678 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.034 24.307 -25.552 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.359 22.878 -25.136 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.786 23.172 -23.524 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.125 22.749 -21.941 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.149 22.287 -23.115 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.076 22.254 -21.712 1.00 0.00 H new ATOM 605 N MET A 40 -1.321 18.445 -26.586 1.00 0.00 N ATOM 606 CA MET A 40 -2.149 17.271 -26.275 1.00 0.00 C ATOM 607 C MET A 40 -3.189 17.628 -25.201 1.00 0.00 C ATOM 608 O MET A 40 -3.014 18.605 -24.455 1.00 0.00 O ATOM 609 CB MET A 40 -1.244 16.107 -25.787 1.00 0.00 C ATOM 610 CG MET A 40 -0.441 16.405 -24.502 1.00 0.00 C ATOM 611 SD MET A 40 0.752 15.115 -24.095 1.00 0.00 S ATOM 612 CE MET A 40 1.866 15.187 -25.500 1.00 0.00 C ATOM 0 H MET A 40 -0.406 18.425 -26.136 1.00 0.00 H new ATOM 0 HA MET A 40 -2.676 16.955 -27.175 1.00 0.00 H new ATOM 0 HB2 MET A 40 -1.867 15.229 -25.614 1.00 0.00 H new ATOM 0 HB3 MET A 40 -0.546 15.850 -26.583 1.00 0.00 H new ATOM 0 HG2 MET A 40 0.085 17.352 -24.621 1.00 0.00 H new ATOM 0 HG3 MET A 40 -1.133 16.527 -23.669 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.897 15.153 -25.149 1.00 0.00 H new ATOM 0 HE2 MET A 40 1.678 14.338 -26.157 1.00 0.00 H new ATOM 0 HE3 MET A 40 1.700 16.114 -26.049 1.00 0.00 H new ATOM 622 N ASP A 41 -4.267 16.835 -25.132 1.00 0.00 N ATOM 623 CA ASP A 41 -5.297 16.975 -24.082 1.00 0.00 C ATOM 624 C ASP A 41 -4.788 16.387 -22.752 1.00 0.00 C ATOM 625 O ASP A 41 -3.747 15.727 -22.725 1.00 0.00 O ATOM 626 CB ASP A 41 -6.617 16.290 -24.511 1.00 0.00 C ATOM 627 CG ASP A 41 -6.460 14.784 -24.774 1.00 0.00 C ATOM 628 OD1 ASP A 41 -6.049 14.407 -25.890 1.00 0.00 O ATOM 629 OD2 ASP A 41 -6.733 13.974 -23.872 1.00 0.00 O ATOM 0 H ASP A 41 -4.453 16.082 -25.795 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.499 18.036 -23.938 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.366 16.440 -23.734 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.993 16.773 -25.413 1.00 0.00 H new ATOM 634 N ASN A 42 -5.551 16.609 -21.664 1.00 0.00 N ATOM 635 CA ASN A 42 -5.159 16.196 -20.299 1.00 0.00 C ATOM 636 C ASN A 42 -4.993 14.660 -20.178 1.00 0.00 C ATOM 637 O ASN A 42 -4.100 14.191 -19.475 1.00 0.00 O ATOM 638 CB ASN A 42 -6.179 16.730 -19.251 1.00 0.00 C ATOM 639 CG ASN A 42 -7.572 16.094 -19.362 1.00 0.00 C ATOM 640 OD1 ASN A 42 -7.861 15.076 -18.725 1.00 0.00 O ATOM 641 ND2 ASN A 42 -8.439 16.680 -20.166 1.00 0.00 N ATOM 0 H ASN A 42 -6.455 17.079 -21.705 1.00 0.00 H new ATOM 0 HA ASN A 42 -4.184 16.638 -20.093 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.786 16.549 -18.251 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -6.273 17.810 -19.366 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -9.377 16.293 -20.274 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -8.172 17.520 -20.679 1.00 0.00 H new ATOM 648 N ASN A 43 -5.837 13.892 -20.900 1.00 0.00 N ATOM 649 CA ASN A 43 -5.827 12.414 -20.837 1.00 0.00 C ATOM 650 C ASN A 43 -4.597 11.857 -21.579 1.00 0.00 C ATOM 651 O ASN A 43 -3.981 10.884 -21.130 1.00 0.00 O ATOM 652 CB ASN A 43 -7.124 11.822 -21.443 1.00 0.00 C ATOM 653 CG ASN A 43 -8.398 12.358 -20.786 1.00 0.00 C ATOM 654 OD1 ASN A 43 -8.953 13.369 -21.215 1.00 0.00 O ATOM 655 ND2 ASN A 43 -8.864 11.702 -19.737 1.00 0.00 N ATOM 0 H ASN A 43 -6.537 14.273 -21.536 1.00 0.00 H new ATOM 0 HA ASN A 43 -5.775 12.121 -19.788 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -7.153 12.044 -22.510 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -7.101 10.737 -21.344 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -9.704 12.031 -19.262 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -8.383 10.867 -19.403 1.00 0.00 H new ATOM 662 N ALA A 44 -4.251 12.497 -22.713 1.00 0.00 N ATOM 663 CA ALA A 44 -3.053 12.153 -23.501 1.00 0.00 C ATOM 664 C ALA A 44 -1.779 12.547 -22.738 1.00 0.00 C ATOM 665 O ALA A 44 -0.760 11.863 -22.825 1.00 0.00 O ATOM 666 CB ALA A 44 -3.107 12.841 -24.871 1.00 0.00 C ATOM 0 H ALA A 44 -4.794 13.265 -23.107 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.032 11.075 -23.659 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.218 12.580 -25.444 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.996 12.511 -25.409 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.146 13.922 -24.734 1.00 0.00 H new ATOM 672 N ALA A 45 -1.880 13.646 -21.966 1.00 0.00 N ATOM 673 CA ALA A 45 -0.793 14.151 -21.114 1.00 0.00 C ATOM 674 C ALA A 45 -0.603 13.265 -19.876 1.00 0.00 C ATOM 675 O ALA A 45 0.483 13.224 -19.313 1.00 0.00 O ATOM 676 CB ALA A 45 -1.070 15.602 -20.707 1.00 0.00 C ATOM 0 H ALA A 45 -2.728 14.211 -21.918 1.00 0.00 H new ATOM 0 HA ALA A 45 0.133 14.121 -21.688 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.258 15.964 -20.076 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.141 16.223 -21.600 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -2.008 15.652 -20.155 1.00 0.00 H new ATOM 682 N ALA A 46 -1.679 12.579 -19.455 1.00 0.00 N ATOM 683 CA ALA A 46 -1.635 11.605 -18.350 1.00 0.00 C ATOM 684 C ALA A 46 -0.890 10.331 -18.780 1.00 0.00 C ATOM 685 O ALA A 46 -0.030 9.822 -18.050 1.00 0.00 O ATOM 686 CB ALA A 46 -3.058 11.278 -17.881 1.00 0.00 C ATOM 0 H ALA A 46 -2.604 12.684 -19.871 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.089 12.045 -17.515 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.015 10.557 -17.064 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.546 12.190 -17.536 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.626 10.854 -18.709 1.00 0.00 H new ATOM 692 N ILE A 47 -1.231 9.844 -19.987 1.00 0.00 N ATOM 693 CA ILE A 47 -0.571 8.682 -20.612 1.00 0.00 C ATOM 694 C ILE A 47 0.919 8.992 -20.854 1.00 0.00 C ATOM 695 O ILE A 47 1.797 8.174 -20.543 1.00 0.00 O ATOM 696 CB ILE A 47 -1.280 8.299 -21.973 1.00 0.00 C ATOM 697 CG1 ILE A 47 -2.768 7.856 -21.733 1.00 0.00 C ATOM 698 CG2 ILE A 47 -0.495 7.207 -22.748 1.00 0.00 C ATOM 699 CD1 ILE A 47 -2.930 6.594 -20.891 1.00 0.00 C ATOM 0 H ILE A 47 -1.974 10.246 -20.558 1.00 0.00 H new ATOM 0 HA ILE A 47 -0.652 7.831 -19.935 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.288 9.196 -22.593 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -3.302 8.672 -21.246 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.245 7.695 -22.700 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.017 6.974 -23.676 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.506 7.572 -22.976 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.423 6.308 -22.136 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.990 6.365 -20.778 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -2.429 5.761 -21.384 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.487 6.753 -19.908 1.00 0.00 H new ATOM 711 N LYS A 48 1.186 10.202 -21.376 1.00 0.00 N ATOM 712 CA LYS A 48 2.549 10.642 -21.690 1.00 0.00 C ATOM 713 C LYS A 48 3.331 10.969 -20.401 1.00 0.00 C ATOM 714 O LYS A 48 4.550 10.898 -20.400 1.00 0.00 O ATOM 715 CB LYS A 48 2.534 11.846 -22.674 1.00 0.00 C ATOM 716 CG LYS A 48 3.912 12.184 -23.299 1.00 0.00 C ATOM 717 CD LYS A 48 4.509 10.992 -24.093 1.00 0.00 C ATOM 718 CE LYS A 48 5.902 11.291 -24.664 1.00 0.00 C ATOM 719 NZ LYS A 48 5.886 12.399 -25.654 1.00 0.00 N ATOM 0 H LYS A 48 0.468 10.894 -21.589 1.00 0.00 H new ATOM 0 HA LYS A 48 3.066 9.822 -22.188 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.828 11.634 -23.477 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.163 12.725 -22.147 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.806 13.043 -23.962 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.605 12.475 -22.509 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.569 10.121 -23.440 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.835 10.732 -24.910 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.578 11.547 -23.848 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.298 10.392 -25.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.230 12.050 -26.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.915 12.755 -25.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 6.502 13.169 -25.323 1.00 0.00 H new ATOM 733 N ALA A 49 2.617 11.297 -19.302 1.00 0.00 N ATOM 734 CA ALA A 49 3.239 11.498 -17.977 1.00 0.00 C ATOM 735 C ALA A 49 3.841 10.181 -17.459 1.00 0.00 C ATOM 736 O ALA A 49 4.933 10.178 -16.882 1.00 0.00 O ATOM 737 CB ALA A 49 2.227 12.077 -16.979 1.00 0.00 C ATOM 0 H ALA A 49 1.606 11.428 -19.308 1.00 0.00 H new ATOM 0 HA ALA A 49 4.048 12.221 -18.083 1.00 0.00 H new ATOM 0 HB1 ALA A 49 2.709 12.216 -16.011 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.864 13.038 -17.345 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.388 11.389 -16.871 1.00 0.00 H new ATOM 743 N LEU A 50 3.120 9.067 -17.702 1.00 0.00 N ATOM 744 CA LEU A 50 3.606 7.699 -17.399 1.00 0.00 C ATOM 745 C LEU A 50 4.796 7.312 -18.310 1.00 0.00 C ATOM 746 O LEU A 50 5.735 6.652 -17.854 1.00 0.00 O ATOM 747 CB LEU A 50 2.453 6.644 -17.534 1.00 0.00 C ATOM 748 CG LEU A 50 1.574 6.386 -16.265 1.00 0.00 C ATOM 749 CD1 LEU A 50 2.414 5.799 -15.110 1.00 0.00 C ATOM 750 CD2 LEU A 50 0.814 7.652 -15.823 1.00 0.00 C ATOM 0 H LEU A 50 2.187 9.087 -18.113 1.00 0.00 H new ATOM 0 HA LEU A 50 3.952 7.699 -16.365 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.795 6.963 -18.343 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.896 5.695 -17.838 1.00 0.00 H new ATOM 0 HG LEU A 50 0.824 5.644 -16.539 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.774 5.631 -14.244 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.854 4.853 -15.425 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.207 6.498 -14.845 1.00 0.00 H new ATOM 0 HD21 LEU A 50 0.217 7.428 -14.939 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.528 8.441 -15.588 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.159 7.983 -16.629 1.00 0.00 H new ATOM 762 N GLU A 51 4.721 7.691 -19.600 1.00 0.00 N ATOM 763 CA GLU A 51 5.784 7.408 -20.591 1.00 0.00 C ATOM 764 C GLU A 51 7.087 8.140 -20.236 1.00 0.00 C ATOM 765 O GLU A 51 8.171 7.549 -20.248 1.00 0.00 O ATOM 766 CB GLU A 51 5.306 7.810 -22.008 1.00 0.00 C ATOM 767 CG GLU A 51 4.194 6.911 -22.587 1.00 0.00 C ATOM 768 CD GLU A 51 4.702 5.496 -22.907 1.00 0.00 C ATOM 769 OE1 GLU A 51 5.332 5.310 -23.968 1.00 0.00 O ATOM 770 OE2 GLU A 51 4.487 4.571 -22.097 1.00 0.00 O ATOM 0 H GLU A 51 3.926 8.200 -19.986 1.00 0.00 H new ATOM 0 HA GLU A 51 5.990 6.338 -20.574 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.946 8.838 -21.978 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.160 7.791 -22.685 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.372 6.848 -21.874 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.796 7.366 -23.494 1.00 0.00 H new ATOM 777 N LEU A 52 6.949 9.427 -19.899 1.00 0.00 N ATOM 778 CA LEU A 52 8.080 10.278 -19.513 1.00 0.00 C ATOM 779 C LEU A 52 8.659 9.830 -18.158 1.00 0.00 C ATOM 780 O LEU A 52 9.862 9.966 -17.917 1.00 0.00 O ATOM 781 CB LEU A 52 7.651 11.764 -19.479 1.00 0.00 C ATOM 782 CG LEU A 52 7.228 12.402 -20.839 1.00 0.00 C ATOM 783 CD1 LEU A 52 6.830 13.884 -20.654 1.00 0.00 C ATOM 784 CD2 LEU A 52 8.334 12.249 -21.902 1.00 0.00 C ATOM 0 H LEU A 52 6.050 9.908 -19.886 1.00 0.00 H new ATOM 0 HA LEU A 52 8.867 10.173 -20.260 1.00 0.00 H new ATOM 0 HB2 LEU A 52 6.818 11.862 -18.783 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.477 12.347 -19.071 1.00 0.00 H new ATOM 0 HG LEU A 52 6.353 11.862 -21.200 1.00 0.00 H new ATOM 0 HD11 LEU A 52 6.539 14.306 -21.616 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.992 13.952 -19.960 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.678 14.441 -20.255 1.00 0.00 H new ATOM 0 HD21 LEU A 52 8.006 12.704 -22.836 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.242 12.744 -21.556 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.537 11.191 -22.066 1.00 0.00 H new ATOM 796 N TYR A 53 7.786 9.281 -17.296 1.00 0.00 N ATOM 797 CA TYR A 53 8.184 8.720 -15.997 1.00 0.00 C ATOM 798 C TYR A 53 9.114 7.503 -16.192 1.00 0.00 C ATOM 799 O TYR A 53 10.234 7.492 -15.674 1.00 0.00 O ATOM 800 CB TYR A 53 6.922 8.351 -15.161 1.00 0.00 C ATOM 801 CG TYR A 53 7.209 7.587 -13.855 1.00 0.00 C ATOM 802 CD1 TYR A 53 7.856 8.208 -12.781 1.00 0.00 C ATOM 803 CD2 TYR A 53 6.850 6.241 -13.707 1.00 0.00 C ATOM 804 CE1 TYR A 53 8.136 7.514 -11.621 1.00 0.00 C ATOM 805 CE2 TYR A 53 7.122 5.551 -12.546 1.00 0.00 C ATOM 806 CZ TYR A 53 7.767 6.187 -11.510 1.00 0.00 C ATOM 807 OH TYR A 53 8.068 5.485 -10.362 1.00 0.00 O ATOM 0 H TYR A 53 6.785 9.215 -17.482 1.00 0.00 H new ATOM 0 HA TYR A 53 8.744 9.473 -15.443 1.00 0.00 H new ATOM 0 HB2 TYR A 53 6.385 9.268 -14.918 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.258 7.747 -15.780 1.00 0.00 H new ATOM 0 HD1 TYR A 53 8.141 9.247 -12.861 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.350 5.734 -14.519 1.00 0.00 H new ATOM 0 HE1 TYR A 53 8.642 8.006 -10.803 1.00 0.00 H new ATOM 0 HE2 TYR A 53 6.830 4.516 -12.449 1.00 0.00 H new ATOM 0 HH TYR A 53 7.738 4.566 -10.445 1.00 0.00 H new ATOM 817 N LYS A 54 8.657 6.515 -16.993 1.00 0.00 N ATOM 818 CA LYS A 54 9.362 5.220 -17.149 1.00 0.00 C ATOM 819 C LYS A 54 10.709 5.361 -17.894 1.00 0.00 C ATOM 820 O LYS A 54 11.632 4.572 -17.658 1.00 0.00 O ATOM 821 CB LYS A 54 8.456 4.174 -17.864 1.00 0.00 C ATOM 822 CG LYS A 54 8.044 4.536 -19.310 1.00 0.00 C ATOM 823 CD LYS A 54 7.249 3.415 -20.023 1.00 0.00 C ATOM 824 CE LYS A 54 5.943 3.032 -19.304 1.00 0.00 C ATOM 825 NZ LYS A 54 5.001 4.173 -19.189 1.00 0.00 N ATOM 0 H LYS A 54 7.801 6.589 -17.543 1.00 0.00 H new ATOM 0 HA LYS A 54 9.586 4.867 -16.142 1.00 0.00 H new ATOM 0 HB2 LYS A 54 8.978 3.217 -17.881 1.00 0.00 H new ATOM 0 HB3 LYS A 54 7.553 4.034 -17.270 1.00 0.00 H new ATOM 0 HG2 LYS A 54 7.440 5.443 -19.291 1.00 0.00 H new ATOM 0 HG3 LYS A 54 8.940 4.761 -19.889 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.014 3.737 -21.038 1.00 0.00 H new ATOM 0 HD3 LYS A 54 7.880 2.530 -20.107 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.459 2.219 -19.845 1.00 0.00 H new ATOM 0 HE3 LYS A 54 6.177 2.657 -18.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.138 3.863 -18.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.450 4.941 -18.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.754 4.516 -20.139 1.00 0.00 H new ATOM 839 N ILE A 55 10.819 6.357 -18.795 1.00 0.00 N ATOM 840 CA ILE A 55 12.066 6.603 -19.563 1.00 0.00 C ATOM 841 C ILE A 55 13.037 7.532 -18.802 1.00 0.00 C ATOM 842 O ILE A 55 14.172 7.728 -19.252 1.00 0.00 O ATOM 843 CB ILE A 55 11.761 7.189 -20.999 1.00 0.00 C ATOM 844 CG1 ILE A 55 11.128 8.620 -20.906 1.00 0.00 C ATOM 845 CG2 ILE A 55 10.850 6.217 -21.800 1.00 0.00 C ATOM 846 CD1 ILE A 55 10.729 9.243 -22.238 1.00 0.00 C ATOM 0 H ILE A 55 10.063 7.006 -19.012 1.00 0.00 H new ATOM 0 HA ILE A 55 12.551 5.634 -19.685 1.00 0.00 H new ATOM 0 HB ILE A 55 12.705 7.287 -21.535 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.245 8.568 -20.269 1.00 0.00 H new ATOM 0 HG13 ILE A 55 11.839 9.282 -20.412 1.00 0.00 H new ATOM 0 HG21 ILE A 55 10.650 6.636 -22.786 1.00 0.00 H new ATOM 0 HG22 ILE A 55 11.351 5.255 -21.909 1.00 0.00 H new ATOM 0 HG23 ILE A 55 9.909 6.078 -21.267 1.00 0.00 H new ATOM 0 HD11 ILE A 55 10.302 10.231 -22.064 1.00 0.00 H new ATOM 0 HD12 ILE A 55 11.609 9.335 -22.875 1.00 0.00 H new ATOM 0 HD13 ILE A 55 9.990 8.610 -22.729 1.00 0.00 H new ATOM 858 N ASN A 56 12.574 8.083 -17.647 1.00 0.00 N ATOM 859 CA ASN A 56 13.310 9.096 -16.852 1.00 0.00 C ATOM 860 C ASN A 56 13.662 10.306 -17.729 1.00 0.00 C ATOM 861 O ASN A 56 14.839 10.622 -17.945 1.00 0.00 O ATOM 862 CB ASN A 56 14.575 8.491 -16.161 1.00 0.00 C ATOM 863 CG ASN A 56 14.250 7.490 -15.049 1.00 0.00 C ATOM 864 OD1 ASN A 56 13.238 7.616 -14.362 1.00 0.00 O ATOM 865 ND2 ASN A 56 15.113 6.507 -14.846 1.00 0.00 N ATOM 0 H ASN A 56 11.672 7.832 -17.241 1.00 0.00 H new ATOM 0 HA ASN A 56 12.656 9.436 -16.049 1.00 0.00 H new ATOM 0 HB2 ASN A 56 15.188 7.997 -16.915 1.00 0.00 H new ATOM 0 HB3 ASN A 56 15.173 9.301 -15.745 1.00 0.00 H new ATOM 0 HD21 ASN A 56 14.947 5.828 -14.103 1.00 0.00 H new ATOM 0 HD22 ASN A 56 15.944 6.429 -15.433 1.00 0.00 H new ATOM 872 N ALA A 57 12.611 10.950 -18.258 1.00 0.00 N ATOM 873 CA ALA A 57 12.747 12.071 -19.189 1.00 0.00 C ATOM 874 C ALA A 57 13.235 13.343 -18.493 1.00 0.00 C ATOM 875 O ALA A 57 13.231 13.451 -17.260 1.00 0.00 O ATOM 876 CB ALA A 57 11.415 12.332 -19.904 1.00 0.00 C ATOM 0 H ALA A 57 11.643 10.705 -18.050 1.00 0.00 H new ATOM 0 HA ALA A 57 13.502 11.794 -19.924 1.00 0.00 H new ATOM 0 HB1 ALA A 57 11.530 13.168 -20.594 1.00 0.00 H new ATOM 0 HB2 ALA A 57 11.120 11.442 -20.459 1.00 0.00 H new ATOM 0 HB3 ALA A 57 10.648 12.572 -19.168 1.00 0.00 H new ATOM 882 N LYS A 58 13.665 14.286 -19.321 1.00 0.00 N ATOM 883 CA LYS A 58 14.074 15.619 -18.900 1.00 0.00 C ATOM 884 C LYS A 58 12.883 16.379 -18.263 1.00 0.00 C ATOM 885 O LYS A 58 11.864 16.647 -18.916 1.00 0.00 O ATOM 886 CB LYS A 58 14.653 16.375 -20.128 1.00 0.00 C ATOM 887 CG LYS A 58 13.716 16.387 -21.364 1.00 0.00 C ATOM 888 CD LYS A 58 14.403 16.859 -22.662 1.00 0.00 C ATOM 889 CE LYS A 58 14.880 18.316 -22.591 1.00 0.00 C ATOM 890 NZ LYS A 58 15.444 18.772 -23.884 1.00 0.00 N ATOM 0 H LYS A 58 13.741 14.141 -20.328 1.00 0.00 H new ATOM 0 HA LYS A 58 14.848 15.548 -18.136 1.00 0.00 H new ATOM 0 HB2 LYS A 58 14.869 17.404 -19.839 1.00 0.00 H new ATOM 0 HB3 LYS A 58 15.601 15.917 -20.409 1.00 0.00 H new ATOM 0 HG2 LYS A 58 13.320 15.383 -21.518 1.00 0.00 H new ATOM 0 HG3 LYS A 58 12.866 17.037 -21.157 1.00 0.00 H new ATOM 0 HD2 LYS A 58 15.256 16.213 -22.871 1.00 0.00 H new ATOM 0 HD3 LYS A 58 13.708 16.750 -23.495 1.00 0.00 H new ATOM 0 HE2 LYS A 58 14.045 18.959 -22.311 1.00 0.00 H new ATOM 0 HE3 LYS A 58 15.634 18.414 -21.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 15.756 19.760 -23.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 16.256 18.174 -24.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 14.717 18.702 -24.624 1.00 0.00 H new ATOM 904 N LEU A 59 12.989 16.627 -16.956 1.00 0.00 N ATOM 905 CA LEU A 59 12.090 17.540 -16.245 1.00 0.00 C ATOM 906 C LEU A 59 12.587 18.973 -16.400 1.00 0.00 C ATOM 907 O LEU A 59 13.796 19.225 -16.531 1.00 0.00 O ATOM 908 CB LEU A 59 11.931 17.156 -14.740 1.00 0.00 C ATOM 909 CG LEU A 59 10.811 16.110 -14.436 1.00 0.00 C ATOM 910 CD1 LEU A 59 10.756 15.756 -12.939 1.00 0.00 C ATOM 911 CD2 LEU A 59 9.432 16.617 -14.933 1.00 0.00 C ATOM 0 H LEU A 59 13.699 16.201 -16.361 1.00 0.00 H new ATOM 0 HA LEU A 59 11.099 17.456 -16.691 1.00 0.00 H new ATOM 0 HB2 LEU A 59 12.881 16.762 -14.379 1.00 0.00 H new ATOM 0 HB3 LEU A 59 11.724 18.062 -14.170 1.00 0.00 H new ATOM 0 HG LEU A 59 11.058 15.198 -14.980 1.00 0.00 H new ATOM 0 HD11 LEU A 59 9.965 15.026 -12.767 1.00 0.00 H new ATOM 0 HD12 LEU A 59 11.712 15.335 -12.629 1.00 0.00 H new ATOM 0 HD13 LEU A 59 10.551 16.656 -12.360 1.00 0.00 H new ATOM 0 HD21 LEU A 59 8.668 15.872 -14.710 1.00 0.00 H new ATOM 0 HD22 LEU A 59 9.185 17.552 -14.429 1.00 0.00 H new ATOM 0 HD23 LEU A 59 9.472 16.785 -16.009 1.00 0.00 H new ATOM 923 N CYS A 60 11.638 19.901 -16.361 1.00 0.00 N ATOM 924 CA CYS A 60 11.886 21.334 -16.546 1.00 0.00 C ATOM 925 C CYS A 60 11.770 22.049 -15.188 1.00 0.00 C ATOM 926 O CYS A 60 11.485 23.251 -15.110 1.00 0.00 O ATOM 927 CB CYS A 60 10.864 21.859 -17.567 1.00 0.00 C ATOM 928 SG CYS A 60 11.170 23.543 -18.121 1.00 0.00 S ATOM 0 H CYS A 60 10.656 19.679 -16.197 1.00 0.00 H new ATOM 0 HA CYS A 60 12.890 21.523 -16.926 1.00 0.00 H new ATOM 0 HB2 CYS A 60 10.862 21.198 -18.434 1.00 0.00 H new ATOM 0 HB3 CYS A 60 9.869 21.809 -17.126 1.00 0.00 H new ATOM 0 HG CYS A 60 10.085 24.247 -17.991 1.00 0.00 H new