USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 250 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 26 SER OG : rot -130:sc= 0 USER MOD Set 1.2: A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.27! C(o=-2.3!,f=-2.5!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc=-0.00225 K(o=-0.0023,f=-1.1) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -121:sc= 0.547 (180deg=-2.59!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.0254 X(o=-0.025,f=-0.14) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.422 -0.154 -0.434 1.00 51.43 N ATOM 2 CA GLY A 1 2.848 0.098 -0.332 1.00 55.15 C ATOM 3 C GLY A 1 3.679 -1.095 -0.761 1.00 11.22 C ATOM 4 O GLY A 1 4.042 -1.934 0.062 1.00 22.33 O ATOM 0 H1 GLY A 1 0.898 0.691 -0.130 1.00 51.43 H new ATOM 0 H2 GLY A 1 1.178 -0.376 -1.420 1.00 51.43 H new ATOM 0 H3 GLY A 1 1.167 -0.958 0.175 1.00 51.43 H new ATOM 0 HA2 GLY A 1 3.107 0.958 -0.949 1.00 55.15 H new ATOM 0 HA3 GLY A 1 3.095 0.358 0.697 1.00 55.15 H new ATOM 8 N ALA A 2 3.980 -1.171 -2.053 1.00 74.11 N ATOM 9 CA ALA A 2 4.773 -2.270 -2.589 1.00 45.21 C ATOM 10 C ALA A 2 5.842 -1.758 -3.549 1.00 4.35 C ATOM 11 O ALA A 2 5.557 -1.455 -4.707 1.00 43.55 O ATOM 12 CB ALA A 2 3.874 -3.279 -3.288 1.00 2.13 C ATOM 0 H ALA A 2 3.687 -0.484 -2.748 1.00 74.11 H new ATOM 0 HA ALA A 2 5.275 -2.763 -1.756 1.00 45.21 H new ATOM 0 HB1 ALA A 2 4.480 -4.094 -3.683 1.00 2.13 H new ATOM 0 HB2 ALA A 2 3.151 -3.677 -2.576 1.00 2.13 H new ATOM 0 HB3 ALA A 2 3.346 -2.790 -4.106 1.00 2.13 H new ATOM 18 N CYS A 3 7.074 -1.663 -3.059 1.00 10.43 N ATOM 19 CA CYS A 3 8.186 -1.186 -3.872 1.00 2.02 C ATOM 20 C CYS A 3 9.523 -1.592 -3.257 1.00 14.21 C ATOM 21 O CYS A 3 9.566 -2.310 -2.257 1.00 1.31 O ATOM 22 CB CYS A 3 8.122 0.335 -4.020 1.00 54.40 C ATOM 23 SG CYS A 3 7.996 1.232 -2.439 1.00 61.11 S ATOM 0 H CYS A 3 7.327 -1.910 -2.102 1.00 10.43 H new ATOM 0 HA CYS A 3 8.105 -1.644 -4.858 1.00 2.02 H new ATOM 0 HB2 CYS A 3 9.012 0.676 -4.549 1.00 54.40 H new ATOM 0 HB3 CYS A 3 7.264 0.593 -4.641 1.00 54.40 H new ATOM 28 N LEU A 4 10.611 -1.128 -3.861 1.00 54.43 N ATOM 29 CA LEU A 4 11.949 -1.441 -3.374 1.00 24.32 C ATOM 30 C LEU A 4 12.639 -0.192 -2.835 1.00 21.24 C ATOM 31 O LEU A 4 12.908 0.750 -3.578 1.00 2.52 O ATOM 32 CB LEU A 4 12.789 -2.059 -4.493 1.00 44.42 C ATOM 33 CG LEU A 4 12.232 -3.335 -5.125 1.00 2.22 C ATOM 34 CD1 LEU A 4 13.020 -3.701 -6.373 1.00 4.02 C ATOM 35 CD2 LEU A 4 12.255 -4.480 -4.123 1.00 13.35 C ATOM 0 H LEU A 4 10.593 -0.533 -4.689 1.00 54.43 H new ATOM 0 HA LEU A 4 11.853 -2.160 -2.560 1.00 24.32 H new ATOM 0 HB2 LEU A 4 12.916 -1.314 -5.279 1.00 44.42 H new ATOM 0 HB3 LEU A 4 13.781 -2.277 -4.097 1.00 44.42 H new ATOM 0 HG LEU A 4 11.197 -3.152 -5.415 1.00 2.22 H new ATOM 0 HD11 LEU A 4 12.609 -4.612 -6.809 1.00 4.02 H new ATOM 0 HD12 LEU A 4 12.952 -2.889 -7.097 1.00 4.02 H new ATOM 0 HD13 LEU A 4 14.065 -3.865 -6.109 1.00 4.02 H new ATOM 0 HD21 LEU A 4 11.855 -5.380 -4.590 1.00 13.35 H new ATOM 0 HD22 LEU A 4 13.281 -4.663 -3.803 1.00 13.35 H new ATOM 0 HD23 LEU A 4 11.646 -4.219 -3.258 1.00 13.35 H new ATOM 47 N GLY A 5 12.925 -0.194 -1.536 1.00 14.20 N ATOM 48 CA GLY A 5 13.583 0.943 -0.920 1.00 14.43 C ATOM 49 C GLY A 5 15.011 1.116 -1.397 1.00 70.42 C ATOM 50 O GLY A 5 15.481 0.367 -2.254 1.00 43.11 O ATOM 0 H GLY A 5 12.713 -0.963 -0.900 1.00 14.20 H new ATOM 0 HA2 GLY A 5 13.018 1.849 -1.140 1.00 14.43 H new ATOM 0 HA3 GLY A 5 13.578 0.819 0.163 1.00 14.43 H new ATOM 54 N PHE A 6 15.703 2.105 -0.843 1.00 41.51 N ATOM 55 CA PHE A 6 17.086 2.376 -1.219 1.00 72.44 C ATOM 56 C PHE A 6 18.001 1.235 -0.784 1.00 72.30 C ATOM 57 O PHE A 6 17.911 0.747 0.342 1.00 53.21 O ATOM 58 CB PHE A 6 17.559 3.690 -0.596 1.00 10.23 C ATOM 59 CG PHE A 6 18.959 4.069 -0.986 1.00 52.42 C ATOM 60 CD1 PHE A 6 19.213 4.665 -2.211 1.00 3.10 C ATOM 61 CD2 PHE A 6 20.020 3.830 -0.129 1.00 24.44 C ATOM 62 CE1 PHE A 6 20.500 5.016 -2.573 1.00 63.33 C ATOM 63 CE2 PHE A 6 21.309 4.178 -0.485 1.00 43.43 C ATOM 64 CZ PHE A 6 21.550 4.771 -1.710 1.00 33.14 C ATOM 0 H PHE A 6 15.329 2.733 -0.132 1.00 41.51 H new ATOM 0 HA PHE A 6 17.131 2.461 -2.305 1.00 72.44 H new ATOM 0 HB2 PHE A 6 16.879 4.489 -0.892 1.00 10.23 H new ATOM 0 HB3 PHE A 6 17.502 3.609 0.490 1.00 10.23 H new ATOM 0 HD1 PHE A 6 18.396 4.857 -2.891 1.00 3.10 H new ATOM 0 HD2 PHE A 6 19.838 3.366 0.829 1.00 24.44 H new ATOM 0 HE1 PHE A 6 20.684 5.481 -3.530 1.00 63.33 H new ATOM 0 HE2 PHE A 6 22.127 3.987 0.193 1.00 43.43 H new ATOM 0 HZ PHE A 6 22.557 5.042 -1.992 1.00 33.14 H new ATOM 74 N GLY A 7 18.882 0.813 -1.686 1.00 50.23 N ATOM 75 CA GLY A 7 19.800 -0.267 -1.378 1.00 24.21 C ATOM 76 C GLY A 7 19.202 -1.633 -1.653 1.00 4.34 C ATOM 77 O GLY A 7 19.702 -2.647 -1.167 1.00 24.45 O ATOM 0 H GLY A 7 18.976 1.200 -2.625 1.00 50.23 H new ATOM 0 HA2 GLY A 7 20.709 -0.146 -1.968 1.00 24.21 H new ATOM 0 HA3 GLY A 7 20.090 -0.205 -0.329 1.00 24.21 H new ATOM 81 N LYS A 8 18.127 -1.660 -2.433 1.00 43.10 N ATOM 82 CA LYS A 8 17.459 -2.911 -2.772 1.00 51.52 C ATOM 83 C LYS A 8 17.852 -3.376 -4.171 1.00 11.34 C ATOM 84 O LYS A 8 18.141 -2.562 -5.048 1.00 15.44 O ATOM 85 CB LYS A 8 15.940 -2.740 -2.688 1.00 23.22 C ATOM 86 CG LYS A 8 15.447 -2.364 -1.302 1.00 34.15 C ATOM 87 CD LYS A 8 15.679 -3.486 -0.303 1.00 74.15 C ATOM 88 CE LYS A 8 14.790 -4.685 -0.596 1.00 74.12 C ATOM 89 NZ LYS A 8 14.524 -5.490 0.628 1.00 73.41 N ATOM 0 H LYS A 8 17.699 -0.829 -2.843 1.00 43.10 H new ATOM 0 HA LYS A 8 17.774 -3.669 -2.055 1.00 51.52 H new ATOM 0 HB2 LYS A 8 15.629 -1.972 -3.396 1.00 23.22 H new ATOM 0 HB3 LYS A 8 15.460 -3.669 -2.996 1.00 23.22 H new ATOM 0 HG2 LYS A 8 15.960 -1.463 -0.964 1.00 34.15 H new ATOM 0 HG3 LYS A 8 14.384 -2.128 -1.345 1.00 34.15 H new ATOM 0 HD2 LYS A 8 16.725 -3.791 -0.333 1.00 74.15 H new ATOM 0 HD3 LYS A 8 15.482 -3.123 0.706 1.00 74.15 H new ATOM 0 HE2 LYS A 8 13.845 -4.342 -1.018 1.00 74.12 H new ATOM 0 HE3 LYS A 8 15.265 -5.314 -1.348 1.00 74.12 H new ATOM 0 HZ1 LYS A 8 13.915 -6.298 0.387 1.00 73.41 H new ATOM 0 HZ2 LYS A 8 15.424 -5.839 1.017 1.00 73.41 H new ATOM 0 HZ3 LYS A 8 14.047 -4.897 1.337 1.00 73.41 H new ATOM 103 N SER A 9 17.859 -4.690 -4.372 1.00 45.51 N ATOM 104 CA SER A 9 18.219 -5.263 -5.664 1.00 2.23 C ATOM 105 C SER A 9 17.042 -5.201 -6.632 1.00 42.24 C ATOM 106 O SER A 9 16.074 -5.950 -6.500 1.00 61.34 O ATOM 107 CB SER A 9 18.678 -6.712 -5.492 1.00 75.32 C ATOM 108 OG SER A 9 20.027 -6.773 -5.065 1.00 63.42 O ATOM 0 H SER A 9 17.620 -5.377 -3.657 1.00 45.51 H new ATOM 0 HA SER A 9 19.039 -4.677 -6.079 1.00 2.23 H new ATOM 0 HB2 SER A 9 18.040 -7.215 -4.765 1.00 75.32 H new ATOM 0 HB3 SER A 9 18.568 -7.246 -6.436 1.00 75.32 H new ATOM 0 HG SER A 9 20.295 -7.710 -4.961 1.00 63.42 H new ATOM 114 N CYS A 10 17.133 -4.302 -7.607 1.00 14.45 N ATOM 115 CA CYS A 10 16.077 -4.139 -8.598 1.00 74.34 C ATOM 116 C CYS A 10 16.582 -4.495 -9.994 1.00 14.02 C ATOM 117 O CYS A 10 17.759 -4.801 -10.180 1.00 14.04 O ATOM 118 CB CYS A 10 15.552 -2.702 -8.585 1.00 30.10 C ATOM 119 SG CYS A 10 16.846 -1.436 -8.793 1.00 75.53 S ATOM 0 H CYS A 10 17.928 -3.675 -7.731 1.00 14.45 H new ATOM 0 HA CYS A 10 15.264 -4.817 -8.340 1.00 74.34 H new ATOM 0 HB2 CYS A 10 14.816 -2.588 -9.381 1.00 30.10 H new ATOM 0 HB3 CYS A 10 15.033 -2.525 -7.643 1.00 30.10 H new ATOM 124 N ASN A 11 15.682 -4.452 -10.971 1.00 42.24 N ATOM 125 CA ASN A 11 16.036 -4.770 -12.350 1.00 41.31 C ATOM 126 C ASN A 11 16.033 -3.514 -13.216 1.00 13.50 C ATOM 127 O ASN A 11 15.145 -2.666 -13.121 1.00 32.05 O ATOM 128 CB ASN A 11 15.062 -5.801 -12.924 1.00 1.32 C ATOM 129 CG ASN A 11 15.648 -6.557 -14.101 1.00 34.04 C ATOM 130 OD1 ASN A 11 16.609 -7.312 -13.951 1.00 53.25 O ATOM 131 ND2 ASN A 11 15.069 -6.357 -15.279 1.00 62.11 N ATOM 0 H ASN A 11 14.703 -4.200 -10.834 1.00 42.24 H new ATOM 0 HA ASN A 11 17.042 -5.189 -12.353 1.00 41.31 H new ATOM 0 HB2 ASN A 11 14.784 -6.509 -12.143 1.00 1.32 H new ATOM 0 HB3 ASN A 11 14.148 -5.298 -13.238 1.00 1.32 H new ATOM 0 HD21 ASN A 11 15.419 -6.839 -16.107 1.00 62.11 H new ATOM 0 HD22 ASN A 11 14.275 -5.722 -15.356 1.00 62.11 H new ATOM 138 N PRO A 12 17.049 -3.390 -14.082 1.00 41.55 N ATOM 139 CA PRO A 12 17.186 -2.241 -14.983 1.00 73.12 C ATOM 140 C PRO A 12 16.123 -2.233 -16.077 1.00 3.40 C ATOM 141 O PRO A 12 15.572 -1.184 -16.412 1.00 62.22 O ATOM 142 CB PRO A 12 18.578 -2.431 -15.591 1.00 54.32 C ATOM 143 CG PRO A 12 18.834 -3.896 -15.502 1.00 14.41 C ATOM 144 CD PRO A 12 18.143 -4.361 -14.250 1.00 72.20 C ATOM 0 HA PRO A 12 17.061 -1.294 -14.458 1.00 73.12 H new ATOM 0 HB2 PRO A 12 18.609 -2.086 -16.624 1.00 54.32 H new ATOM 0 HB3 PRO A 12 19.330 -1.864 -15.043 1.00 54.32 H new ATOM 0 HG2 PRO A 12 18.445 -4.414 -16.378 1.00 14.41 H new ATOM 0 HG3 PRO A 12 19.903 -4.104 -15.458 1.00 14.41 H new ATOM 0 HD2 PRO A 12 17.765 -5.378 -14.354 1.00 72.20 H new ATOM 0 HD3 PRO A 12 18.818 -4.358 -13.394 1.00 72.20 H new ATOM 152 N SER A 13 15.840 -3.408 -16.630 1.00 1.23 N ATOM 153 CA SER A 13 14.846 -3.535 -17.688 1.00 55.25 C ATOM 154 C SER A 13 13.448 -3.222 -17.162 1.00 3.52 C ATOM 155 O SER A 13 12.561 -2.830 -17.919 1.00 3.43 O ATOM 156 CB SER A 13 14.876 -4.946 -18.279 1.00 52.31 C ATOM 157 OG SER A 13 14.275 -4.974 -19.562 1.00 62.43 O ATOM 0 H SER A 13 16.286 -4.286 -16.362 1.00 1.23 H new ATOM 0 HA SER A 13 15.091 -2.816 -18.470 1.00 55.25 H new ATOM 0 HB2 SER A 13 15.907 -5.292 -18.349 1.00 52.31 H new ATOM 0 HB3 SER A 13 14.353 -5.633 -17.614 1.00 52.31 H new ATOM 0 HG SER A 13 14.308 -5.886 -19.919 1.00 62.43 H new ATOM 163 N ASN A 14 13.261 -3.398 -15.858 1.00 1.22 N ATOM 164 CA ASN A 14 11.972 -3.135 -15.228 1.00 41.13 C ATOM 165 C ASN A 14 12.156 -2.446 -13.879 1.00 71.04 C ATOM 166 O ASN A 14 11.836 -3.011 -12.833 1.00 63.35 O ATOM 167 CB ASN A 14 11.195 -4.440 -15.045 1.00 72.03 C ATOM 168 CG ASN A 14 9.694 -4.225 -15.056 1.00 34.23 C ATOM 169 OD1 ASN A 14 9.211 -3.126 -14.782 1.00 72.23 O ATOM 170 ND2 ASN A 14 8.948 -5.277 -15.372 1.00 33.31 N ATOM 0 H ASN A 14 13.985 -3.722 -15.217 1.00 1.22 H new ATOM 0 HA ASN A 14 11.405 -2.471 -15.881 1.00 41.13 H new ATOM 0 HB2 ASN A 14 11.466 -5.135 -15.840 1.00 72.03 H new ATOM 0 HB3 ASN A 14 11.486 -4.904 -14.103 1.00 72.03 H new ATOM 0 HD21 ASN A 14 7.932 -5.193 -15.395 1.00 33.31 H new ATOM 0 HD22 ASN A 14 9.391 -6.169 -15.592 1.00 33.31 H new ATOM 177 N ASP A 15 12.672 -1.222 -13.912 1.00 20.41 N ATOM 178 CA ASP A 15 12.897 -0.455 -12.692 1.00 50.15 C ATOM 179 C ASP A 15 11.642 -0.432 -11.825 1.00 61.24 C ATOM 180 O ASP A 15 10.612 0.112 -12.223 1.00 22.33 O ATOM 181 CB ASP A 15 13.321 0.974 -13.035 1.00 3.12 C ATOM 182 CG ASP A 15 12.271 1.713 -13.840 1.00 74.34 C ATOM 183 OD1 ASP A 15 12.144 1.431 -15.051 1.00 3.42 O ATOM 184 OD2 ASP A 15 11.574 2.571 -13.260 1.00 41.44 O ATOM 0 H ASP A 15 12.942 -0.740 -14.769 1.00 20.41 H new ATOM 0 HA ASP A 15 13.696 -0.939 -12.130 1.00 50.15 H new ATOM 0 HB2 ASP A 15 13.520 1.522 -12.114 1.00 3.12 H new ATOM 0 HB3 ASP A 15 14.254 0.948 -13.598 1.00 3.12 H new ATOM 189 N GLN A 16 11.737 -1.027 -10.641 1.00 33.33 N ATOM 190 CA GLN A 16 10.608 -1.076 -9.719 1.00 21.52 C ATOM 191 C GLN A 16 11.049 -0.732 -8.300 1.00 13.20 C ATOM 192 O GLN A 16 11.199 -1.614 -7.454 1.00 13.53 O ATOM 193 CB GLN A 16 9.963 -2.463 -9.742 1.00 61.35 C ATOM 194 CG GLN A 16 9.420 -2.859 -11.106 1.00 42.43 C ATOM 195 CD GLN A 16 7.994 -3.368 -11.041 1.00 71.13 C ATOM 196 OE1 GLN A 16 7.055 -2.670 -11.425 1.00 11.22 O ATOM 197 NE2 GLN A 16 7.824 -4.592 -10.554 1.00 54.42 N ATOM 0 H GLN A 16 12.583 -1.482 -10.297 1.00 33.33 H new ATOM 0 HA GLN A 16 9.875 -0.337 -10.042 1.00 21.52 H new ATOM 0 HB2 GLN A 16 10.699 -3.202 -9.425 1.00 61.35 H new ATOM 0 HB3 GLN A 16 9.151 -2.489 -9.015 1.00 61.35 H new ATOM 0 HG2 GLN A 16 9.465 -1.999 -11.774 1.00 42.43 H new ATOM 0 HG3 GLN A 16 10.058 -3.631 -11.537 1.00 42.43 H new ATOM 0 HE21 GLN A 16 8.631 -5.135 -10.247 1.00 54.42 H new ATOM 0 HE22 GLN A 16 6.887 -4.988 -10.487 1.00 54.42 H new ATOM 206 N CYS A 17 11.255 0.556 -8.046 1.00 41.23 N ATOM 207 CA CYS A 17 11.679 1.018 -6.730 1.00 45.55 C ATOM 208 C CYS A 17 10.608 1.897 -6.091 1.00 30.21 C ATOM 209 O CYS A 17 9.512 2.051 -6.631 1.00 43.50 O ATOM 210 CB CYS A 17 12.993 1.795 -6.839 1.00 2.11 C ATOM 211 SG CYS A 17 14.430 0.768 -7.286 1.00 75.41 S ATOM 0 H CYS A 17 11.135 1.299 -8.735 1.00 41.23 H new ATOM 0 HA CYS A 17 11.832 0.144 -6.097 1.00 45.55 H new ATOM 0 HB2 CYS A 17 12.877 2.582 -7.584 1.00 2.11 H new ATOM 0 HB3 CYS A 17 13.193 2.285 -5.886 1.00 2.11 H new ATOM 216 N CYS A 18 10.932 2.470 -4.937 1.00 3.31 N ATOM 217 CA CYS A 18 9.999 3.333 -4.222 1.00 44.13 C ATOM 218 C CYS A 18 10.082 4.767 -4.737 1.00 12.43 C ATOM 219 O CYS A 18 11.015 5.503 -4.413 1.00 32.41 O ATOM 220 CB CYS A 18 10.290 3.301 -2.721 1.00 21.34 C ATOM 221 SG CYS A 18 9.978 1.686 -1.937 1.00 70.24 S ATOM 0 H CYS A 18 11.834 2.352 -4.476 1.00 3.31 H new ATOM 0 HA CYS A 18 8.990 2.960 -4.397 1.00 44.13 H new ATOM 0 HB2 CYS A 18 11.332 3.577 -2.558 1.00 21.34 H new ATOM 0 HB3 CYS A 18 9.679 4.057 -2.227 1.00 21.34 H new ATOM 226 N LYS A 19 9.099 5.159 -5.540 1.00 53.21 N ATOM 227 CA LYS A 19 9.057 6.505 -6.099 1.00 43.21 C ATOM 228 C LYS A 19 8.865 7.545 -5.000 1.00 15.20 C ATOM 229 O LYS A 19 9.374 8.662 -5.093 1.00 22.24 O ATOM 230 CB LYS A 19 7.929 6.618 -7.127 1.00 12.54 C ATOM 231 CG LYS A 19 7.935 5.507 -8.162 1.00 32.14 C ATOM 232 CD LYS A 19 9.206 5.526 -8.993 1.00 43.34 C ATOM 233 CE LYS A 19 10.103 4.342 -8.668 1.00 60.44 C ATOM 234 NZ LYS A 19 9.603 3.082 -9.284 1.00 75.45 N ATOM 0 H LYS A 19 8.320 4.563 -5.819 1.00 53.21 H new ATOM 0 HA LYS A 19 10.010 6.696 -6.593 1.00 43.21 H new ATOM 0 HB2 LYS A 19 6.972 6.612 -6.606 1.00 12.54 H new ATOM 0 HB3 LYS A 19 8.008 7.578 -7.637 1.00 12.54 H new ATOM 0 HG2 LYS A 19 7.840 4.543 -7.663 1.00 32.14 H new ATOM 0 HG3 LYS A 19 7.070 5.613 -8.816 1.00 32.14 H new ATOM 0 HD2 LYS A 19 8.949 5.509 -10.052 1.00 43.34 H new ATOM 0 HD3 LYS A 19 9.747 6.454 -8.811 1.00 43.34 H new ATOM 0 HE2 LYS A 19 11.114 4.544 -9.023 1.00 60.44 H new ATOM 0 HE3 LYS A 19 10.164 4.218 -7.587 1.00 60.44 H new ATOM 0 HZ1 LYS A 19 9.420 2.380 -8.539 1.00 75.45 H new ATOM 0 HZ2 LYS A 19 8.722 3.275 -9.802 1.00 75.45 H new ATOM 0 HZ3 LYS A 19 10.317 2.710 -9.942 1.00 75.45 H new ATOM 248 N SER A 20 8.127 7.170 -3.960 1.00 11.33 N ATOM 249 CA SER A 20 7.865 8.072 -2.844 1.00 23.23 C ATOM 250 C SER A 20 9.170 8.592 -2.248 1.00 41.24 C ATOM 251 O SER A 20 9.258 9.748 -1.833 1.00 24.40 O ATOM 252 CB SER A 20 7.048 7.358 -1.765 1.00 3.21 C ATOM 253 OG SER A 20 5.773 6.984 -2.255 1.00 55.04 O ATOM 0 H SER A 20 7.700 6.248 -3.867 1.00 11.33 H new ATOM 0 HA SER A 20 7.294 8.920 -3.221 1.00 23.23 H new ATOM 0 HB2 SER A 20 7.584 6.472 -1.425 1.00 3.21 H new ATOM 0 HB3 SER A 20 6.931 8.012 -0.901 1.00 3.21 H new ATOM 0 HG SER A 20 5.271 6.528 -1.547 1.00 55.04 H new ATOM 259 N SER A 21 10.181 7.730 -2.211 1.00 3.43 N ATOM 260 CA SER A 21 11.481 8.100 -1.663 1.00 41.50 C ATOM 261 C SER A 21 12.431 8.546 -2.771 1.00 55.11 C ATOM 262 O SER A 21 13.648 8.570 -2.589 1.00 34.54 O ATOM 263 CB SER A 21 12.089 6.924 -0.897 1.00 63.13 C ATOM 264 OG SER A 21 11.609 6.879 0.435 1.00 13.51 O ATOM 0 H SER A 21 10.125 6.771 -2.554 1.00 3.43 H new ATOM 0 HA SER A 21 11.334 8.934 -0.977 1.00 41.50 H new ATOM 0 HB2 SER A 21 11.847 5.991 -1.406 1.00 63.13 H new ATOM 0 HB3 SER A 21 13.175 7.012 -0.892 1.00 63.13 H new ATOM 0 HG SER A 21 12.012 6.117 0.902 1.00 13.51 H new ATOM 270 N SER A 22 11.864 8.899 -3.921 1.00 22.14 N ATOM 271 CA SER A 22 12.659 9.340 -5.061 1.00 1.44 C ATOM 272 C SER A 22 13.747 8.323 -5.391 1.00 0.02 C ATOM 273 O SER A 22 14.936 8.643 -5.381 1.00 5.10 O ATOM 274 CB SER A 22 13.291 10.704 -4.772 1.00 35.43 C ATOM 275 OG SER A 22 12.386 11.756 -5.059 1.00 70.24 O ATOM 0 H SER A 22 10.858 8.888 -4.087 1.00 22.14 H new ATOM 0 HA SER A 22 11.996 9.429 -5.922 1.00 1.44 H new ATOM 0 HB2 SER A 22 13.592 10.754 -3.726 1.00 35.43 H new ATOM 0 HB3 SER A 22 14.194 10.824 -5.370 1.00 35.43 H new ATOM 0 HG SER A 22 12.813 12.617 -4.865 1.00 70.24 H new ATOM 281 N LEU A 23 13.331 7.096 -5.683 1.00 22.30 N ATOM 282 CA LEU A 23 14.269 6.029 -6.017 1.00 1.33 C ATOM 283 C LEU A 23 14.135 5.625 -7.481 1.00 72.42 C ATOM 284 O LEU A 23 13.138 5.936 -8.133 1.00 22.25 O ATOM 285 CB LEU A 23 14.033 4.815 -5.117 1.00 12.24 C ATOM 286 CG LEU A 23 14.338 5.011 -3.631 1.00 44.32 C ATOM 287 CD1 LEU A 23 14.061 3.733 -2.856 1.00 22.31 C ATOM 288 CD2 LEU A 23 15.782 5.453 -3.437 1.00 72.54 C ATOM 0 H LEU A 23 12.351 6.815 -5.695 1.00 22.30 H new ATOM 0 HA LEU A 23 15.280 6.403 -5.854 1.00 1.33 H new ATOM 0 HB2 LEU A 23 12.991 4.511 -5.216 1.00 12.24 H new ATOM 0 HB3 LEU A 23 14.642 3.990 -5.487 1.00 12.24 H new ATOM 0 HG LEU A 23 13.684 5.794 -3.246 1.00 44.32 H new ATOM 0 HD11 LEU A 23 14.284 3.892 -1.801 1.00 22.31 H new ATOM 0 HD12 LEU A 23 13.012 3.460 -2.968 1.00 22.31 H new ATOM 0 HD13 LEU A 23 14.689 2.930 -3.242 1.00 22.31 H new ATOM 0 HD21 LEU A 23 15.982 5.588 -2.374 1.00 72.54 H new ATOM 0 HD22 LEU A 23 16.452 4.693 -3.839 1.00 72.54 H new ATOM 0 HD23 LEU A 23 15.947 6.395 -3.959 1.00 72.54 H new ATOM 300 N ALA A 24 15.144 4.927 -7.992 1.00 3.20 N ATOM 301 CA ALA A 24 15.137 4.476 -9.378 1.00 10.00 C ATOM 302 C ALA A 24 16.188 3.396 -9.609 1.00 44.03 C ATOM 303 O ALA A 24 17.218 3.363 -8.934 1.00 72.43 O ATOM 304 CB ALA A 24 15.369 5.651 -10.317 1.00 31.24 C ATOM 0 H ALA A 24 15.977 4.662 -7.466 1.00 3.20 H new ATOM 0 HA ALA A 24 14.158 4.045 -9.589 1.00 10.00 H new ATOM 0 HB1 ALA A 24 15.361 5.299 -11.349 1.00 31.24 H new ATOM 0 HB2 ALA A 24 14.578 6.389 -10.179 1.00 31.24 H new ATOM 0 HB3 ALA A 24 16.334 6.108 -10.097 1.00 31.24 H new ATOM 310 N CYS A 25 15.923 2.514 -10.567 1.00 31.33 N ATOM 311 CA CYS A 25 16.845 1.431 -10.887 1.00 2.02 C ATOM 312 C CYS A 25 17.742 1.810 -12.061 1.00 45.34 C ATOM 313 O CYS A 25 17.272 1.975 -13.187 1.00 44.31 O ATOM 314 CB CYS A 25 16.071 0.153 -11.214 1.00 55.14 C ATOM 315 SG CYS A 25 16.997 -1.382 -10.892 1.00 4.32 S ATOM 0 H CYS A 25 15.076 2.528 -11.136 1.00 31.33 H new ATOM 0 HA CYS A 25 17.474 1.253 -10.014 1.00 2.02 H new ATOM 0 HB2 CYS A 25 15.151 0.139 -10.629 1.00 55.14 H new ATOM 0 HB3 CYS A 25 15.781 0.176 -12.264 1.00 55.14 H new ATOM 320 N SER A 26 19.037 1.946 -11.791 1.00 14.45 N ATOM 321 CA SER A 26 20.000 2.309 -12.823 1.00 52.55 C ATOM 322 C SER A 26 20.697 1.070 -13.376 1.00 1.01 C ATOM 323 O SER A 26 21.023 0.143 -12.633 1.00 42.15 O ATOM 324 CB SER A 26 21.037 3.285 -12.263 1.00 72.14 C ATOM 325 OG SER A 26 21.269 4.354 -13.163 1.00 43.45 O ATOM 0 H SER A 26 19.443 1.810 -10.865 1.00 14.45 H new ATOM 0 HA SER A 26 19.459 2.793 -13.636 1.00 52.55 H new ATOM 0 HB2 SER A 26 20.691 3.679 -11.307 1.00 72.14 H new ATOM 0 HB3 SER A 26 21.971 2.757 -12.071 1.00 72.14 H new ATOM 0 HG SER A 26 22.233 4.463 -13.300 1.00 43.45 H new ATOM 331 N THR A 27 20.923 1.060 -14.686 1.00 1.20 N ATOM 332 CA THR A 27 21.580 -0.064 -15.340 1.00 21.42 C ATOM 333 C THR A 27 23.087 -0.029 -15.112 1.00 40.23 C ATOM 334 O THR A 27 23.818 -0.900 -15.585 1.00 34.15 O ATOM 335 CB THR A 27 21.301 -0.075 -16.855 1.00 2.43 C ATOM 336 OG1 THR A 27 19.934 0.272 -17.104 1.00 4.35 O ATOM 337 CG2 THR A 27 21.599 -1.442 -17.451 1.00 23.14 C ATOM 0 H THR A 27 20.660 1.819 -15.315 1.00 1.20 H new ATOM 0 HA THR A 27 21.169 -0.971 -14.896 1.00 21.42 H new ATOM 0 HB THR A 27 21.954 0.659 -17.327 1.00 2.43 H new ATOM 0 HG1 THR A 27 19.765 0.264 -18.069 1.00 4.35 H new ATOM 0 HG21 THR A 27 21.394 -1.425 -18.521 1.00 23.14 H new ATOM 0 HG22 THR A 27 22.647 -1.690 -17.286 1.00 23.14 H new ATOM 0 HG23 THR A 27 20.969 -2.192 -16.973 1.00 23.14 H new ATOM 345 N LYS A 28 23.547 0.984 -14.385 1.00 61.33 N ATOM 346 CA LYS A 28 24.968 1.133 -14.092 1.00 73.45 C ATOM 347 C LYS A 28 25.339 0.396 -12.810 1.00 20.34 C ATOM 348 O LYS A 28 26.298 -0.376 -12.781 1.00 31.54 O ATOM 349 CB LYS A 28 25.331 2.614 -13.966 1.00 32.23 C ATOM 350 CG LYS A 28 26.679 2.964 -14.572 1.00 32.30 C ATOM 351 CD LYS A 28 27.825 2.474 -13.703 1.00 21.10 C ATOM 352 CE LYS A 28 29.017 2.043 -14.544 1.00 20.34 C ATOM 353 NZ LYS A 28 29.977 3.161 -14.759 1.00 70.54 N ATOM 0 H LYS A 28 22.956 1.714 -13.988 1.00 61.33 H new ATOM 0 HA LYS A 28 25.532 0.696 -14.917 1.00 73.45 H new ATOM 0 HB2 LYS A 28 24.558 3.211 -14.450 1.00 32.23 H new ATOM 0 HB3 LYS A 28 25.333 2.890 -12.912 1.00 32.23 H new ATOM 0 HG2 LYS A 28 26.759 2.521 -15.565 1.00 32.30 H new ATOM 0 HG3 LYS A 28 26.753 4.044 -14.698 1.00 32.30 H new ATOM 0 HD2 LYS A 28 28.129 3.266 -13.019 1.00 21.10 H new ATOM 0 HD3 LYS A 28 27.488 1.637 -13.092 1.00 21.10 H new ATOM 0 HE2 LYS A 28 29.528 1.215 -14.053 1.00 20.34 H new ATOM 0 HE3 LYS A 28 28.667 1.674 -15.508 1.00 20.34 H new ATOM 0 HZ1 LYS A 28 30.775 2.827 -15.336 1.00 70.54 H new ATOM 0 HZ2 LYS A 28 29.497 3.941 -15.251 1.00 70.54 H new ATOM 0 HZ3 LYS A 28 30.331 3.496 -13.840 1.00 70.54 H new ATOM 367 N HIS A 29 24.573 0.638 -11.750 1.00 61.04 N ATOM 368 CA HIS A 29 24.821 -0.005 -10.465 1.00 10.22 C ATOM 369 C HIS A 29 23.800 -1.108 -10.203 1.00 64.45 C ATOM 370 O HIS A 29 24.022 -1.990 -9.373 1.00 11.44 O ATOM 371 CB HIS A 29 24.774 1.027 -9.337 1.00 74.04 C ATOM 372 CG HIS A 29 25.923 1.987 -9.355 1.00 62.13 C ATOM 373 ND1 HIS A 29 27.199 1.626 -9.735 1.00 53.43 N ATOM 374 CD2 HIS A 29 25.984 3.301 -9.039 1.00 12.52 C ATOM 375 CE1 HIS A 29 27.995 2.677 -9.650 1.00 54.40 C ATOM 376 NE2 HIS A 29 27.282 3.707 -9.230 1.00 72.11 N ATOM 0 H HIS A 29 23.776 1.274 -11.756 1.00 61.04 H new ATOM 0 HA HIS A 29 25.814 -0.453 -10.497 1.00 10.22 H new ATOM 0 HB2 HIS A 29 23.842 1.588 -9.407 1.00 74.04 H new ATOM 0 HB3 HIS A 29 24.761 0.506 -8.380 1.00 74.04 H new ATOM 0 HD2 HIS A 29 25.164 3.917 -8.700 1.00 12.52 H new ATOM 0 HE1 HIS A 29 29.049 2.692 -9.884 1.00 54.40 H new ATOM 0 HE2 HIS A 29 27.638 4.650 -9.073 1.00 72.11 H new ATOM 384 N LYS A 30 22.681 -1.054 -10.918 1.00 3.14 N ATOM 385 CA LYS A 30 21.626 -2.048 -10.764 1.00 60.33 C ATOM 386 C LYS A 30 21.093 -2.060 -9.335 1.00 71.02 C ATOM 387 O LYS A 30 21.202 -3.064 -8.631 1.00 15.43 O ATOM 388 CB LYS A 30 22.148 -3.438 -11.136 1.00 43.25 C ATOM 389 CG LYS A 30 22.055 -3.745 -12.621 1.00 60.20 C ATOM 390 CD LYS A 30 21.948 -5.239 -12.875 1.00 64.45 C ATOM 391 CE LYS A 30 23.231 -5.962 -12.495 1.00 64.53 C ATOM 392 NZ LYS A 30 23.064 -7.442 -12.526 1.00 2.13 N ATOM 0 H LYS A 30 22.482 -0.332 -11.610 1.00 3.14 H new ATOM 0 HA LYS A 30 20.810 -1.781 -11.435 1.00 60.33 H new ATOM 0 HB2 LYS A 30 23.188 -3.523 -10.820 1.00 43.25 H new ATOM 0 HB3 LYS A 30 21.584 -4.189 -10.582 1.00 43.25 H new ATOM 0 HG2 LYS A 30 21.187 -3.240 -13.044 1.00 60.20 H new ATOM 0 HG3 LYS A 30 22.934 -3.350 -13.131 1.00 60.20 H new ATOM 0 HD2 LYS A 30 21.115 -5.648 -12.302 1.00 64.45 H new ATOM 0 HD3 LYS A 30 21.728 -5.415 -13.928 1.00 64.45 H new ATOM 0 HE2 LYS A 30 24.028 -5.672 -13.180 1.00 64.53 H new ATOM 0 HE3 LYS A 30 23.540 -5.652 -11.497 1.00 64.53 H new ATOM 0 HZ1 LYS A 30 23.960 -7.898 -12.261 1.00 2.13 H new ATOM 0 HZ2 LYS A 30 22.321 -7.722 -11.854 1.00 2.13 H new ATOM 0 HZ3 LYS A 30 22.794 -7.741 -13.485 1.00 2.13 H new ATOM 406 N TRP A 31 20.516 -0.940 -8.915 1.00 23.01 N ATOM 407 CA TRP A 31 19.965 -0.823 -7.570 1.00 12.23 C ATOM 408 C TRP A 31 19.205 0.489 -7.405 1.00 74.44 C ATOM 409 O TRP A 31 19.437 1.449 -8.141 1.00 34.41 O ATOM 410 CB TRP A 31 21.082 -0.913 -6.529 1.00 11.13 C ATOM 411 CG TRP A 31 21.888 0.345 -6.413 1.00 25.04 C ATOM 412 CD1 TRP A 31 22.252 1.182 -7.428 1.00 52.34 C ATOM 413 CD2 TRP A 31 22.433 0.906 -5.213 1.00 51.22 C ATOM 414 NE1 TRP A 31 22.989 2.230 -6.933 1.00 4.33 N ATOM 415 CE2 TRP A 31 23.114 2.085 -5.576 1.00 71.44 C ATOM 416 CE3 TRP A 31 22.410 0.529 -3.868 1.00 13.32 C ATOM 417 CZ2 TRP A 31 23.765 2.886 -4.642 1.00 63.52 C ATOM 418 CZ3 TRP A 31 23.057 1.325 -2.942 1.00 0.11 C ATOM 419 CH2 TRP A 31 23.727 2.493 -3.332 1.00 74.50 C ATOM 0 H TRP A 31 20.418 -0.101 -9.486 1.00 23.01 H new ATOM 0 HA TRP A 31 19.268 -1.647 -7.417 1.00 12.23 H new ATOM 0 HB2 TRP A 31 20.646 -1.148 -5.558 1.00 11.13 H new ATOM 0 HB3 TRP A 31 21.745 -1.738 -6.788 1.00 11.13 H new ATOM 0 HD1 TRP A 31 21.998 1.041 -8.468 1.00 52.34 H new ATOM 0 HE1 TRP A 31 23.380 2.993 -7.486 1.00 4.33 H new ATOM 0 HE3 TRP A 31 21.896 -0.369 -3.557 1.00 13.32 H new ATOM 0 HZ2 TRP A 31 24.282 3.786 -4.941 1.00 63.52 H new ATOM 0 HZ3 TRP A 31 23.046 1.042 -1.900 1.00 0.11 H new ATOM 0 HH2 TRP A 31 24.223 3.094 -2.584 1.00 74.50 H new ATOM 430 N CYS A 32 18.296 0.523 -6.436 1.00 51.44 N ATOM 431 CA CYS A 32 17.501 1.717 -6.175 1.00 50.24 C ATOM 432 C CYS A 32 18.385 2.867 -5.701 1.00 64.23 C ATOM 433 O CYS A 32 18.684 2.986 -4.513 1.00 3.01 O ATOM 434 CB CYS A 32 16.426 1.421 -5.128 1.00 21.31 C ATOM 435 SG CYS A 32 15.271 0.094 -5.602 1.00 42.14 S ATOM 0 H CYS A 32 18.092 -0.263 -5.819 1.00 51.44 H new ATOM 0 HA CYS A 32 17.019 2.013 -7.107 1.00 50.24 H new ATOM 0 HB2 CYS A 32 16.912 1.148 -4.191 1.00 21.31 H new ATOM 0 HB3 CYS A 32 15.858 2.332 -4.939 1.00 21.31 H new ATOM 440 N LYS A 33 18.801 3.712 -6.639 1.00 22.51 N ATOM 441 CA LYS A 33 19.650 4.853 -6.319 1.00 50.10 C ATOM 442 C LYS A 33 18.832 6.139 -6.256 1.00 72.23 C ATOM 443 O LYS A 33 17.886 6.322 -7.023 1.00 43.43 O ATOM 444 CB LYS A 33 20.763 4.995 -7.360 1.00 21.43 C ATOM 445 CG LYS A 33 20.261 4.979 -8.793 1.00 61.02 C ATOM 446 CD LYS A 33 21.112 5.861 -9.692 1.00 13.25 C ATOM 447 CE LYS A 33 22.525 5.316 -9.832 1.00 33.11 C ATOM 448 NZ LYS A 33 23.285 6.016 -10.904 1.00 23.40 N ATOM 0 H LYS A 33 18.564 3.628 -7.627 1.00 22.51 H new ATOM 0 HA LYS A 33 20.096 4.678 -5.340 1.00 50.10 H new ATOM 0 HB2 LYS A 33 21.299 5.927 -7.182 1.00 21.43 H new ATOM 0 HB3 LYS A 33 21.480 4.185 -7.226 1.00 21.43 H new ATOM 0 HG2 LYS A 33 20.270 3.957 -9.171 1.00 61.02 H new ATOM 0 HG3 LYS A 33 19.226 5.320 -8.821 1.00 61.02 H new ATOM 0 HD2 LYS A 33 20.649 5.933 -10.676 1.00 13.25 H new ATOM 0 HD3 LYS A 33 21.149 6.871 -9.283 1.00 13.25 H new ATOM 0 HE2 LYS A 33 23.052 5.424 -8.884 1.00 33.11 H new ATOM 0 HE3 LYS A 33 22.483 4.250 -10.054 1.00 33.11 H new ATOM 0 HZ1 LYS A 33 24.243 5.616 -10.968 1.00 23.40 H new ATOM 0 HZ2 LYS A 33 22.796 5.892 -11.814 1.00 23.40 H new ATOM 0 HZ3 LYS A 33 23.347 7.030 -10.680 1.00 23.40 H new ATOM 462 N TYR A 34 19.202 7.026 -5.340 1.00 20.04 N ATOM 463 CA TYR A 34 18.502 8.294 -5.177 1.00 15.33 C ATOM 464 C TYR A 34 18.533 9.104 -6.469 1.00 41.23 C ATOM 465 O TYR A 34 19.602 9.395 -7.005 1.00 53.44 O ATOM 466 CB TYR A 34 19.127 9.104 -4.039 1.00 74.22 C ATOM 467 CG TYR A 34 18.676 8.664 -2.665 1.00 11.25 C ATOM 468 CD1 TYR A 34 17.326 8.519 -2.368 1.00 62.11 C ATOM 469 CD2 TYR A 34 19.599 8.395 -1.662 1.00 3.31 C ATOM 470 CE1 TYR A 34 16.910 8.118 -1.113 1.00 55.23 C ATOM 471 CE2 TYR A 34 19.192 7.993 -0.405 1.00 31.21 C ATOM 472 CZ TYR A 34 17.846 7.856 -0.135 1.00 61.13 C ATOM 473 OH TYR A 34 17.436 7.457 1.116 1.00 22.51 O ATOM 0 H TYR A 34 19.983 6.890 -4.698 1.00 20.04 H new ATOM 0 HA TYR A 34 17.463 8.076 -4.931 1.00 15.33 H new ATOM 0 HB2 TYR A 34 20.212 9.022 -4.100 1.00 74.22 H new ATOM 0 HB3 TYR A 34 18.878 10.157 -4.174 1.00 74.22 H new ATOM 0 HD1 TYR A 34 16.590 8.723 -3.131 1.00 62.11 H new ATOM 0 HD2 TYR A 34 20.654 8.502 -1.869 1.00 3.31 H new ATOM 0 HE1 TYR A 34 15.857 8.010 -0.899 1.00 55.23 H new ATOM 0 HE2 TYR A 34 19.923 7.787 0.362 1.00 31.21 H new ATOM 0 HH TYR A 34 18.220 7.312 1.686 1.00 22.51 H new ATOM 483 N GLU A 35 17.353 9.465 -6.963 1.00 73.31 N ATOM 484 CA GLU A 35 17.245 10.241 -8.193 1.00 33.22 C ATOM 485 C GLU A 35 17.523 11.718 -7.930 1.00 54.10 C ATOM 486 O GLU A 35 16.687 12.429 -7.370 1.00 72.11 O ATOM 487 CB GLU A 35 15.853 10.074 -8.807 1.00 62.20 C ATOM 488 CG GLU A 35 15.719 8.840 -9.683 1.00 72.24 C ATOM 489 CD GLU A 35 14.588 8.957 -10.687 1.00 1.31 C ATOM 490 OE1 GLU A 35 13.576 9.614 -10.365 1.00 33.03 O ATOM 491 OE2 GLU A 35 14.715 8.393 -11.793 1.00 60.24 O ATOM 0 H GLU A 35 16.459 9.233 -6.531 1.00 73.31 H new ATOM 0 HA GLU A 35 17.991 9.868 -8.895 1.00 33.22 H new ATOM 0 HB2 GLU A 35 15.115 10.023 -8.006 1.00 62.20 H new ATOM 0 HB3 GLU A 35 15.618 10.958 -9.400 1.00 62.20 H new ATOM 0 HG2 GLU A 35 16.656 8.673 -10.215 1.00 72.24 H new ATOM 0 HG3 GLU A 35 15.551 7.967 -9.052 1.00 72.24 H new ATOM 498 N LEU A 36 18.702 12.173 -8.337 1.00 42.53 N ATOM 499 CA LEU A 36 19.092 13.566 -8.146 1.00 42.11 C ATOM 500 C LEU A 36 20.373 13.883 -8.911 1.00 24.31 C ATOM 501 O LEU A 36 21.141 12.984 -9.255 1.00 3.34 O ATOM 502 CB LEU A 36 19.287 13.862 -6.658 1.00 54.10 C ATOM 503 CG LEU A 36 20.266 12.953 -5.915 1.00 61.22 C ATOM 504 CD1 LEU A 36 21.681 13.502 -6.010 1.00 1.35 C ATOM 505 CD2 LEU A 36 19.849 12.795 -4.460 1.00 41.42 C ATOM 0 H LEU A 36 19.405 11.598 -8.801 1.00 42.53 H new ATOM 0 HA LEU A 36 18.293 14.198 -8.534 1.00 42.11 H new ATOM 0 HB2 LEU A 36 19.629 14.892 -6.555 1.00 54.10 H new ATOM 0 HB3 LEU A 36 18.317 13.797 -6.165 1.00 54.10 H new ATOM 0 HG LEU A 36 20.248 11.970 -6.385 1.00 61.22 H new ATOM 0 HD11 LEU A 36 22.364 12.842 -5.475 1.00 1.35 H new ATOM 0 HD12 LEU A 36 21.979 13.561 -7.057 1.00 1.35 H new ATOM 0 HD13 LEU A 36 21.716 14.497 -5.566 1.00 1.35 H new ATOM 0 HD21 LEU A 36 20.558 12.145 -3.947 1.00 41.42 H new ATOM 0 HD22 LEU A 36 19.837 13.772 -3.977 1.00 41.42 H new ATOM 0 HD23 LEU A 36 18.853 12.355 -4.413 1.00 41.42 H new TER 517 LEU A 36