USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 249 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 24 SER OG : rot 180:sc= 0.145 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.774 X(o=1.8,f=2.1) USER MOD Set 1.3: A 26 HIS : no HE2:sc= 0.88 K(o=1.8,f=-4.9!) USER MOD Set 2.1: A 10 ASN : amide:sc= 0.847 K(o=1.6,f=0.25) USER MOD Set 2.2: A 13 ASN : amide:sc= 0.741 K(o=1.6,f=0.25) USER MOD Single : A 1 ASP N :NH3+ -120:sc= 0.142 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -168:sc= -0.012 (180deg=-0.17) USER MOD Single : A 8 LYS NZ :NH3+ 173:sc=-0.00785 (180deg=-0.0747) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0.229 X(o=0.23,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.0108 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.404 -4.958 -1.973 1.00 0.00 N ATOM 2 CA ASP A 1 -10.103 -5.603 -2.046 1.00 0.00 C ATOM 3 C ASP A 1 -9.027 -4.630 -1.648 1.00 0.00 C ATOM 4 O ASP A 1 -9.295 -3.439 -1.460 1.00 0.00 O ATOM 5 CB ASP A 1 -9.809 -6.151 -3.445 1.00 0.00 C ATOM 6 CG ASP A 1 -10.725 -7.268 -3.858 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.584 -8.390 -3.335 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.603 -7.047 -4.716 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.006 -5.466 -1.293 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.286 -3.973 -1.662 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.852 -4.974 -2.911 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.117 -6.447 -1.356 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.890 -5.340 -4.168 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -8.779 -6.506 -3.478 1.00 0.00 H new ATOM 15 N CYS A 2 -7.838 -5.137 -1.492 1.00 0.00 N ATOM 16 CA CYS A 2 -6.669 -4.362 -1.131 1.00 0.00 C ATOM 17 C CYS A 2 -5.933 -3.848 -2.376 1.00 0.00 C ATOM 18 O CYS A 2 -6.230 -4.270 -3.504 1.00 0.00 O ATOM 19 CB CYS A 2 -5.758 -5.267 -0.322 1.00 0.00 C ATOM 20 SG CYS A 2 -5.535 -6.926 -1.088 1.00 0.00 S ATOM 0 H CYS A 2 -7.641 -6.130 -1.614 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.968 -3.488 -0.552 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.784 -4.789 -0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.170 -5.387 0.680 1.00 0.00 H new ATOM 25 N LEU A 3 -4.987 -2.949 -2.173 1.00 0.00 N ATOM 26 CA LEU A 3 -4.165 -2.440 -3.248 1.00 0.00 C ATOM 27 C LEU A 3 -3.095 -3.466 -3.555 1.00 0.00 C ATOM 28 O LEU A 3 -2.456 -4.000 -2.637 1.00 0.00 O ATOM 29 CB LEU A 3 -3.505 -1.114 -2.859 1.00 0.00 C ATOM 30 CG LEU A 3 -4.436 -0.004 -2.399 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.632 1.215 -1.972 1.00 0.00 C ATOM 32 CD2 LEU A 3 -5.411 0.371 -3.494 1.00 0.00 C ATOM 0 H LEU A 3 -4.770 -2.554 -1.258 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.791 -2.260 -4.122 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.788 -1.310 -2.062 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.938 -0.751 -3.716 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.005 -0.369 -1.544 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.311 2.002 -1.645 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.968 0.944 -1.151 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.040 1.573 -2.814 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.066 1.167 -3.141 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.860 0.716 -4.369 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.010 -0.500 -3.762 1.00 0.00 H new ATOM 44 N LYS A 4 -2.884 -3.721 -4.810 1.00 0.00 N ATOM 45 CA LYS A 4 -1.955 -4.762 -5.234 1.00 0.00 C ATOM 46 C LYS A 4 -0.547 -4.210 -5.397 1.00 0.00 C ATOM 47 O LYS A 4 -0.312 -3.014 -5.198 1.00 0.00 O ATOM 48 CB LYS A 4 -2.430 -5.386 -6.540 1.00 0.00 C ATOM 49 CG LYS A 4 -3.798 -6.028 -6.447 1.00 0.00 C ATOM 50 CD LYS A 4 -4.245 -6.547 -7.794 1.00 0.00 C ATOM 51 CE LYS A 4 -5.611 -7.207 -7.717 1.00 0.00 C ATOM 52 NZ LYS A 4 -5.633 -8.385 -6.810 1.00 0.00 N ATOM 0 H LYS A 4 -3.340 -3.226 -5.576 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.928 -5.529 -4.460 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.451 -4.618 -7.313 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.707 -6.137 -6.857 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.771 -6.847 -5.728 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.520 -5.301 -6.075 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.278 -5.724 -8.508 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.515 -7.265 -8.168 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.343 -6.476 -7.374 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.916 -7.518 -8.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.518 -8.913 -6.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.824 -9.003 -7.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.572 -8.064 -5.823 1.00 0.00 H new ATOM 66 N PHE A 5 0.389 -5.083 -5.737 1.00 0.00 N ATOM 67 CA PHE A 5 1.779 -4.702 -5.913 1.00 0.00 C ATOM 68 C PHE A 5 1.911 -3.665 -7.008 1.00 0.00 C ATOM 69 O PHE A 5 1.378 -3.830 -8.104 1.00 0.00 O ATOM 70 CB PHE A 5 2.636 -5.936 -6.219 1.00 0.00 C ATOM 71 CG PHE A 5 4.106 -5.657 -6.412 1.00 0.00 C ATOM 72 CD1 PHE A 5 4.919 -5.363 -5.334 1.00 0.00 C ATOM 73 CD2 PHE A 5 4.676 -5.712 -7.673 1.00 0.00 C ATOM 74 CE1 PHE A 5 6.263 -5.128 -5.507 1.00 0.00 C ATOM 75 CE2 PHE A 5 6.020 -5.474 -7.852 1.00 0.00 C ATOM 76 CZ PHE A 5 6.814 -5.183 -6.766 1.00 0.00 C ATOM 0 H PHE A 5 0.205 -6.073 -5.898 1.00 0.00 H new ATOM 0 HA PHE A 5 2.139 -4.259 -4.984 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.521 -6.651 -5.405 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.250 -6.414 -7.120 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.493 -5.317 -4.342 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.058 -5.945 -8.527 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.886 -4.900 -4.654 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.450 -5.515 -8.842 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.869 -4.998 -6.902 1.00 0.00 H new ATOM 86 N GLY A 6 2.561 -2.580 -6.683 1.00 0.00 N ATOM 87 CA GLY A 6 2.762 -1.535 -7.634 1.00 0.00 C ATOM 88 C GLY A 6 1.665 -0.507 -7.603 1.00 0.00 C ATOM 89 O GLY A 6 1.777 0.533 -8.247 1.00 0.00 O ATOM 0 H GLY A 6 2.960 -2.402 -5.761 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.717 -1.048 -7.437 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.824 -1.965 -8.634 1.00 0.00 H new ATOM 93 N TRP A 7 0.613 -0.760 -6.841 1.00 0.00 N ATOM 94 CA TRP A 7 -0.487 0.181 -6.791 1.00 0.00 C ATOM 95 C TRP A 7 -0.117 1.360 -5.947 1.00 0.00 C ATOM 96 O TRP A 7 0.539 1.204 -4.923 1.00 0.00 O ATOM 97 CB TRP A 7 -1.773 -0.456 -6.279 1.00 0.00 C ATOM 98 CG TRP A 7 -2.455 -1.365 -7.261 1.00 0.00 C ATOM 99 CD1 TRP A 7 -1.878 -2.148 -8.217 1.00 0.00 C ATOM 100 CD2 TRP A 7 -3.858 -1.597 -7.353 1.00 0.00 C ATOM 101 NE1 TRP A 7 -2.848 -2.831 -8.909 1.00 0.00 N ATOM 102 CE2 TRP A 7 -4.068 -2.514 -8.392 1.00 0.00 C ATOM 103 CE3 TRP A 7 -4.954 -1.112 -6.660 1.00 0.00 C ATOM 104 CZ2 TRP A 7 -5.335 -2.953 -8.748 1.00 0.00 C ATOM 105 CZ3 TRP A 7 -6.205 -1.546 -7.009 1.00 0.00 C ATOM 106 CH2 TRP A 7 -6.388 -2.456 -8.040 1.00 0.00 C ATOM 0 H TRP A 7 0.500 -1.592 -6.261 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.679 0.511 -7.812 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.548 -1.023 -5.376 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.466 0.335 -5.994 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.816 -2.220 -8.402 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.682 -3.472 -9.685 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.824 -0.402 -5.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.481 -3.659 -9.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.065 -1.173 -6.472 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.389 -2.778 -8.287 1.00 0.00 H new ATOM 117 N LYS A 8 -0.508 2.528 -6.386 1.00 0.00 N ATOM 118 CA LYS A 8 -0.195 3.754 -5.691 1.00 0.00 C ATOM 119 C LYS A 8 -0.908 3.795 -4.353 1.00 0.00 C ATOM 120 O LYS A 8 -2.146 3.735 -4.285 1.00 0.00 O ATOM 121 CB LYS A 8 -0.558 4.974 -6.546 1.00 0.00 C ATOM 122 CG LYS A 8 0.176 5.037 -7.888 1.00 0.00 C ATOM 123 CD LYS A 8 1.687 5.166 -7.706 1.00 0.00 C ATOM 124 CE LYS A 8 2.427 5.165 -9.040 1.00 0.00 C ATOM 125 NZ LYS A 8 2.037 6.294 -9.915 1.00 0.00 N ATOM 0 H LYS A 8 -1.054 2.658 -7.238 1.00 0.00 H new ATOM 0 HA LYS A 8 0.879 3.785 -5.509 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.632 4.968 -6.731 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.337 5.879 -5.980 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.045 4.139 -8.465 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.194 5.885 -8.464 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.910 6.088 -7.169 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.049 4.343 -7.090 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.500 5.209 -8.855 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.231 4.226 -9.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.652 6.312 -10.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.048 6.176 -10.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.136 7.188 -9.393 1.00 0.00 H new ATOM 139 N CYS A 9 -0.140 3.871 -3.311 1.00 0.00 N ATOM 140 CA CYS A 9 -0.661 3.881 -1.976 1.00 0.00 C ATOM 141 C CYS A 9 -0.679 5.302 -1.455 1.00 0.00 C ATOM 142 O CYS A 9 -0.175 6.233 -2.117 1.00 0.00 O ATOM 143 CB CYS A 9 0.186 2.983 -1.060 1.00 0.00 C ATOM 144 SG CYS A 9 1.941 3.473 -0.952 1.00 0.00 S ATOM 0 H CYS A 9 0.877 3.929 -3.362 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.678 3.489 -1.986 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.245 2.994 -0.059 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.128 1.956 -1.421 1.00 0.00 H new ATOM 149 N ASN A 10 -1.248 5.480 -0.299 1.00 0.00 N ATOM 150 CA ASN A 10 -1.329 6.768 0.318 1.00 0.00 C ATOM 151 C ASN A 10 -0.430 6.732 1.527 1.00 0.00 C ATOM 152 O ASN A 10 -0.538 5.816 2.328 1.00 0.00 O ATOM 153 CB ASN A 10 -2.777 7.057 0.748 1.00 0.00 C ATOM 154 CG ASN A 10 -3.764 7.051 -0.408 1.00 0.00 C ATOM 155 OD1 ASN A 10 -3.434 7.419 -1.543 1.00 0.00 O ATOM 156 ND2 ASN A 10 -4.960 6.602 -0.147 1.00 0.00 N ATOM 0 H ASN A 10 -1.672 4.728 0.245 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.022 7.552 -0.374 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.085 6.313 1.483 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.814 8.028 1.242 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.657 6.546 -0.890 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -5.199 6.307 0.800 1.00 0.00 H new ATOM 163 N PRO A 11 0.493 7.694 1.672 1.00 0.00 N ATOM 164 CA PRO A 11 1.429 7.728 2.802 1.00 0.00 C ATOM 165 C PRO A 11 0.724 7.696 4.156 1.00 0.00 C ATOM 166 O PRO A 11 1.213 7.092 5.111 1.00 0.00 O ATOM 167 CB PRO A 11 2.196 9.049 2.625 1.00 0.00 C ATOM 168 CG PRO A 11 1.437 9.819 1.599 1.00 0.00 C ATOM 169 CD PRO A 11 0.728 8.807 0.743 1.00 0.00 C ATOM 0 HA PRO A 11 2.076 6.851 2.800 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.253 9.598 3.565 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.220 8.867 2.300 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.724 10.495 2.071 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.109 10.432 0.999 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.205 9.201 0.341 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.337 8.501 -0.108 1.00 0.00 H new ATOM 177 N ARG A 12 -0.430 8.314 4.231 1.00 0.00 N ATOM 178 CA ARG A 12 -1.173 8.329 5.462 1.00 0.00 C ATOM 179 C ARG A 12 -1.893 7.020 5.718 1.00 0.00 C ATOM 180 O ARG A 12 -2.007 6.589 6.860 1.00 0.00 O ATOM 181 CB ARG A 12 -2.158 9.487 5.512 1.00 0.00 C ATOM 182 CG ARG A 12 -1.516 10.870 5.600 1.00 0.00 C ATOM 183 CD ARG A 12 -0.588 10.979 6.805 1.00 0.00 C ATOM 184 NE ARG A 12 -1.262 10.606 8.059 1.00 0.00 N ATOM 185 CZ ARG A 12 -0.647 10.219 9.185 1.00 0.00 C ATOM 186 NH1 ARG A 12 0.688 10.181 9.251 1.00 0.00 N ATOM 187 NH2 ARG A 12 -1.371 9.881 10.243 1.00 0.00 N ATOM 0 H ARG A 12 -0.871 8.810 3.457 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.438 8.466 6.255 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.787 9.450 4.622 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.814 9.351 6.372 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.954 11.070 4.688 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.294 11.630 5.669 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.278 10.335 6.654 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.216 12.000 6.884 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.281 10.645 8.072 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.246 10.448 8.440 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.148 9.885 10.112 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.389 9.916 10.197 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.910 9.585 11.103 1.00 0.00 H new ATOM 201 N ASN A 13 -2.343 6.371 4.676 1.00 0.00 N ATOM 202 CA ASN A 13 -3.123 5.155 4.835 1.00 0.00 C ATOM 203 C ASN A 13 -2.728 4.055 3.857 1.00 0.00 C ATOM 204 O ASN A 13 -2.903 4.168 2.637 1.00 0.00 O ATOM 205 CB ASN A 13 -4.644 5.441 4.794 1.00 0.00 C ATOM 206 CG ASN A 13 -5.117 6.191 3.554 1.00 0.00 C ATOM 207 OD1 ASN A 13 -5.476 5.594 2.530 1.00 0.00 O ATOM 208 ND2 ASN A 13 -5.159 7.498 3.643 1.00 0.00 N ATOM 0 H ASN A 13 -2.188 6.656 3.709 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.885 4.773 5.828 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.180 4.494 4.856 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.915 6.019 5.677 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.494 8.052 2.855 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.856 7.961 4.500 1.00 0.00 H new ATOM 215 N ASP A 14 -2.166 3.007 4.407 1.00 0.00 N ATOM 216 CA ASP A 14 -1.786 1.828 3.649 1.00 0.00 C ATOM 217 C ASP A 14 -3.004 0.966 3.451 1.00 0.00 C ATOM 218 O ASP A 14 -3.684 0.616 4.412 1.00 0.00 O ATOM 219 CB ASP A 14 -0.723 1.016 4.408 1.00 0.00 C ATOM 220 CG ASP A 14 -0.326 -0.283 3.714 1.00 0.00 C ATOM 221 OD1 ASP A 14 -1.110 -1.273 3.758 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.773 -0.356 3.170 1.00 0.00 O ATOM 0 H ASP A 14 -1.955 2.942 5.403 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.374 2.141 2.690 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.166 1.633 4.539 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.100 0.784 5.404 1.00 0.00 H new ATOM 227 N LYS A 15 -3.300 0.652 2.233 1.00 0.00 N ATOM 228 CA LYS A 15 -4.414 -0.216 1.928 1.00 0.00 C ATOM 229 C LYS A 15 -3.913 -1.356 1.070 1.00 0.00 C ATOM 230 O LYS A 15 -4.675 -1.982 0.337 1.00 0.00 O ATOM 231 CB LYS A 15 -5.535 0.551 1.194 1.00 0.00 C ATOM 232 CG LYS A 15 -6.175 1.710 1.976 1.00 0.00 C ATOM 233 CD LYS A 15 -6.804 1.269 3.311 1.00 0.00 C ATOM 234 CE LYS A 15 -7.885 0.193 3.145 1.00 0.00 C ATOM 235 NZ LYS A 15 -9.013 0.628 2.295 1.00 0.00 N ATOM 0 H LYS A 15 -2.785 0.983 1.417 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.834 -0.600 2.857 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.129 0.946 0.263 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.318 -0.158 0.925 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.418 2.469 2.172 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.942 2.177 1.358 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.020 0.889 3.966 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.239 2.138 3.805 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.436 -0.701 2.712 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.265 -0.086 4.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.709 -0.141 2.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.464 1.464 2.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.661 0.868 1.346 1.00 0.00 H new ATOM 249 N CYS A 16 -2.633 -1.651 1.200 1.00 0.00 N ATOM 250 CA CYS A 16 -2.003 -2.665 0.388 1.00 0.00 C ATOM 251 C CYS A 16 -2.353 -4.062 0.903 1.00 0.00 C ATOM 252 O CYS A 16 -2.722 -4.233 2.075 1.00 0.00 O ATOM 253 CB CYS A 16 -0.485 -2.461 0.355 1.00 0.00 C ATOM 254 SG CYS A 16 0.046 -0.788 -0.188 1.00 0.00 S ATOM 0 H CYS A 16 -2.009 -1.197 1.867 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.381 -2.575 -0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.084 -2.651 1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.046 -3.202 -0.312 1.00 0.00 H new ATOM 259 N CYS A 17 -2.276 -5.029 0.025 1.00 0.00 N ATOM 260 CA CYS A 17 -2.593 -6.423 0.332 1.00 0.00 C ATOM 261 C CYS A 17 -1.702 -7.029 1.417 1.00 0.00 C ATOM 262 O CYS A 17 -0.711 -6.430 1.842 1.00 0.00 O ATOM 263 CB CYS A 17 -2.540 -7.257 -0.939 1.00 0.00 C ATOM 264 SG CYS A 17 -3.816 -6.806 -2.156 1.00 0.00 S ATOM 0 H CYS A 17 -1.988 -4.880 -0.942 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.604 -6.434 0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.557 -7.146 -1.397 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.653 -8.309 -0.679 1.00 0.00 H new ATOM 269 N SER A 18 -2.079 -8.196 1.881 1.00 0.00 N ATOM 270 CA SER A 18 -1.339 -8.899 2.883 1.00 0.00 C ATOM 271 C SER A 18 0.034 -9.287 2.333 1.00 0.00 C ATOM 272 O SER A 18 0.136 -9.875 1.236 1.00 0.00 O ATOM 273 CB SER A 18 -2.128 -10.127 3.292 1.00 0.00 C ATOM 274 OG SER A 18 -3.451 -9.755 3.670 1.00 0.00 O ATOM 0 H SER A 18 -2.918 -8.683 1.566 1.00 0.00 H new ATOM 0 HA SER A 18 -1.184 -8.266 3.757 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.164 -10.838 2.466 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.631 -10.628 4.123 1.00 0.00 H new ATOM 0 HG SER A 18 -3.954 -10.555 3.931 1.00 0.00 H new ATOM 280 N GLY A 19 1.073 -8.909 3.050 1.00 0.00 N ATOM 281 CA GLY A 19 2.423 -9.194 2.620 1.00 0.00 C ATOM 282 C GLY A 19 2.946 -8.101 1.729 1.00 0.00 C ATOM 283 O GLY A 19 3.999 -8.233 1.087 1.00 0.00 O ATOM 0 H GLY A 19 1.006 -8.403 3.933 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.071 -9.300 3.490 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.446 -10.145 2.087 1.00 0.00 H new ATOM 287 N LEU A 20 2.231 -7.017 1.700 1.00 0.00 N ATOM 288 CA LEU A 20 2.544 -5.912 0.872 1.00 0.00 C ATOM 289 C LEU A 20 2.471 -4.665 1.743 1.00 0.00 C ATOM 290 O LEU A 20 1.651 -4.608 2.666 1.00 0.00 O ATOM 291 CB LEU A 20 1.484 -5.852 -0.206 1.00 0.00 C ATOM 292 CG LEU A 20 1.878 -5.295 -1.536 1.00 0.00 C ATOM 293 CD1 LEU A 20 2.871 -6.226 -2.194 1.00 0.00 C ATOM 294 CD2 LEU A 20 0.660 -5.148 -2.389 1.00 0.00 C ATOM 0 H LEU A 20 1.395 -6.882 2.269 1.00 0.00 H new ATOM 0 HA LEU A 20 3.532 -5.992 0.419 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.108 -6.863 -0.364 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.653 -5.258 0.174 1.00 0.00 H new ATOM 0 HG LEU A 20 2.342 -4.317 -1.408 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.160 -5.822 -3.164 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.754 -6.321 -1.563 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.415 -7.207 -2.330 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.943 -4.742 -3.360 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.192 -6.123 -2.526 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.044 -4.472 -1.904 1.00 0.00 H new ATOM 306 N LYS A 21 3.300 -3.695 1.483 1.00 0.00 N ATOM 307 CA LYS A 21 3.308 -2.497 2.292 1.00 0.00 C ATOM 308 C LYS A 21 3.620 -1.300 1.427 1.00 0.00 C ATOM 309 O LYS A 21 4.404 -1.393 0.485 1.00 0.00 O ATOM 310 CB LYS A 21 4.374 -2.598 3.397 1.00 0.00 C ATOM 311 CG LYS A 21 4.310 -1.505 4.481 1.00 0.00 C ATOM 312 CD LYS A 21 3.503 -1.923 5.725 1.00 0.00 C ATOM 313 CE LYS A 21 2.072 -2.316 5.413 1.00 0.00 C ATOM 314 NZ LYS A 21 1.313 -2.685 6.628 1.00 0.00 N ATOM 0 H LYS A 21 3.979 -3.704 0.722 1.00 0.00 H new ATOM 0 HA LYS A 21 2.324 -2.385 2.748 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.281 -3.571 3.880 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.359 -2.567 2.932 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.324 -1.246 4.785 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.866 -0.606 4.054 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.004 -2.761 6.209 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.498 -1.099 6.439 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.571 -1.488 4.912 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.072 -3.156 4.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.341 -2.946 6.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.774 -3.493 7.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.289 -1.876 7.281 1.00 0.00 H new ATOM 328 N CYS A 22 2.988 -0.216 1.735 1.00 0.00 N ATOM 329 CA CYS A 22 3.210 1.066 1.100 1.00 0.00 C ATOM 330 C CYS A 22 4.671 1.482 1.310 1.00 0.00 C ATOM 331 O CYS A 22 5.222 1.320 2.421 1.00 0.00 O ATOM 332 CB CYS A 22 2.251 2.095 1.735 1.00 0.00 C ATOM 333 SG CYS A 22 2.288 3.776 1.019 1.00 0.00 S ATOM 0 H CYS A 22 2.273 -0.185 2.462 1.00 0.00 H new ATOM 0 HA CYS A 22 3.017 1.009 0.029 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.234 1.711 1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.482 2.169 2.798 1.00 0.00 H new ATOM 338 N GLY A 23 5.306 1.945 0.260 1.00 0.00 N ATOM 339 CA GLY A 23 6.688 2.344 0.338 1.00 0.00 C ATOM 340 C GLY A 23 6.873 3.704 0.976 1.00 0.00 C ATOM 341 O GLY A 23 5.930 4.505 1.046 1.00 0.00 O ATOM 0 H GLY A 23 4.884 2.055 -0.662 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.244 1.601 0.910 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.114 2.358 -0.665 1.00 0.00 H new ATOM 345 N SER A 24 8.064 3.952 1.463 1.00 0.00 N ATOM 346 CA SER A 24 8.416 5.213 2.044 1.00 0.00 C ATOM 347 C SER A 24 8.606 6.228 0.926 1.00 0.00 C ATOM 348 O SER A 24 7.903 7.251 0.849 1.00 0.00 O ATOM 349 CB SER A 24 9.692 5.027 2.854 1.00 0.00 C ATOM 350 OG SER A 24 10.676 4.341 2.090 1.00 0.00 O ATOM 0 H SER A 24 8.823 3.270 1.464 1.00 0.00 H new ATOM 0 HA SER A 24 7.633 5.579 2.708 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.077 5.999 3.164 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.474 4.466 3.763 1.00 0.00 H new ATOM 0 HG SER A 24 11.489 4.232 2.626 1.00 0.00 H new ATOM 356 N ASN A 25 9.548 5.930 0.069 1.00 0.00 N ATOM 357 CA ASN A 25 9.782 6.676 -1.138 1.00 0.00 C ATOM 358 C ASN A 25 9.106 5.899 -2.223 1.00 0.00 C ATOM 359 O ASN A 25 9.118 4.655 -2.170 1.00 0.00 O ATOM 360 CB ASN A 25 11.292 6.837 -1.441 1.00 0.00 C ATOM 361 CG ASN A 25 11.998 5.528 -1.769 1.00 0.00 C ATOM 362 OD1 ASN A 25 12.064 5.116 -2.937 1.00 0.00 O ATOM 363 ND2 ASN A 25 12.545 4.877 -0.771 1.00 0.00 N ATOM 0 H ASN A 25 10.187 5.145 0.194 1.00 0.00 H new ATOM 0 HA ASN A 25 9.391 7.690 -1.049 1.00 0.00 H new ATOM 0 HB2 ASN A 25 11.413 7.524 -2.279 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.779 7.295 -0.580 1.00 0.00 H new ATOM 0 HD21 ASN A 25 13.043 4.004 -0.944 1.00 0.00 H new ATOM 0 HD22 ASN A 25 12.472 5.244 0.178 1.00 0.00 H new ATOM 370 N HIS A 26 8.526 6.597 -3.183 1.00 0.00 N ATOM 371 CA HIS A 26 7.682 5.986 -4.211 1.00 0.00 C ATOM 372 C HIS A 26 6.474 5.387 -3.549 1.00 0.00 C ATOM 373 O HIS A 26 6.506 4.257 -3.048 1.00 0.00 O ATOM 374 CB HIS A 26 8.407 4.923 -5.065 1.00 0.00 C ATOM 375 CG HIS A 26 9.507 5.455 -5.912 1.00 0.00 C ATOM 376 ND1 HIS A 26 10.817 5.595 -5.502 1.00 0.00 N ATOM 377 CD2 HIS A 26 9.467 5.881 -7.180 1.00 0.00 C ATOM 378 CE1 HIS A 26 11.513 6.095 -6.523 1.00 0.00 C ATOM 379 NE2 HIS A 26 10.733 6.289 -7.575 1.00 0.00 N ATOM 0 H HIS A 26 8.624 7.608 -3.278 1.00 0.00 H new ATOM 0 HA HIS A 26 7.397 6.775 -4.907 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.813 4.159 -4.402 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.676 4.432 -5.708 1.00 0.00 H new ATOM 0 HD1 HIS A 26 11.187 5.358 -4.581 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.584 5.904 -7.801 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.571 6.313 -6.496 1.00 0.00 H new ATOM 387 N ASN A 27 5.423 6.143 -3.501 1.00 0.00 N ATOM 388 CA ASN A 27 4.236 5.713 -2.827 1.00 0.00 C ATOM 389 C ASN A 27 3.431 4.721 -3.606 1.00 0.00 C ATOM 390 O ASN A 27 2.433 5.043 -4.252 1.00 0.00 O ATOM 391 CB ASN A 27 3.396 6.862 -2.276 1.00 0.00 C ATOM 392 CG ASN A 27 3.959 7.391 -0.975 1.00 0.00 C ATOM 393 OD1 ASN A 27 4.806 8.300 -0.950 1.00 0.00 O ATOM 394 ND2 ASN A 27 3.513 6.824 0.113 1.00 0.00 N ATOM 0 H ASN A 27 5.362 7.069 -3.924 1.00 0.00 H new ATOM 0 HA ASN A 27 4.595 5.171 -1.952 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.355 7.667 -3.009 1.00 0.00 H new ATOM 0 HB3 ASN A 27 2.372 6.522 -2.118 1.00 0.00 H new ATOM 0 HD21 ASN A 27 3.860 7.124 1.024 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.817 6.081 0.052 1.00 0.00 H new ATOM 401 N TRP A 28 3.916 3.528 -3.586 1.00 0.00 N ATOM 402 CA TRP A 28 3.267 2.404 -4.143 1.00 0.00 C ATOM 403 C TRP A 28 3.409 1.225 -3.207 1.00 0.00 C ATOM 404 O TRP A 28 4.252 1.231 -2.299 1.00 0.00 O ATOM 405 CB TRP A 28 3.767 2.048 -5.567 1.00 0.00 C ATOM 406 CG TRP A 28 5.267 1.937 -5.747 1.00 0.00 C ATOM 407 CD1 TRP A 28 6.197 1.586 -4.816 1.00 0.00 C ATOM 408 CD2 TRP A 28 5.988 2.076 -6.973 1.00 0.00 C ATOM 409 NE1 TRP A 28 7.434 1.553 -5.365 1.00 0.00 N ATOM 410 CE2 TRP A 28 7.341 1.834 -6.681 1.00 0.00 C ATOM 411 CE3 TRP A 28 5.630 2.396 -8.284 1.00 0.00 C ATOM 412 CZ2 TRP A 28 8.326 1.893 -7.628 1.00 0.00 C ATOM 413 CZ3 TRP A 28 6.624 2.453 -9.240 1.00 0.00 C ATOM 414 CH2 TRP A 28 7.959 2.201 -8.907 1.00 0.00 C ATOM 0 H TRP A 28 4.816 3.305 -3.161 1.00 0.00 H new ATOM 0 HA TRP A 28 2.214 2.661 -4.257 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.317 1.099 -5.860 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.395 2.804 -6.258 1.00 0.00 H new ATOM 0 HD1 TRP A 28 5.978 1.364 -3.782 1.00 0.00 H new ATOM 0 HE1 TRP A 28 8.298 1.348 -4.864 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.601 2.594 -8.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.358 1.703 -7.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 6.367 2.696 -10.261 1.00 0.00 H new ATOM 0 HH2 TRP A 28 8.715 2.251 -9.677 1.00 0.00 H new ATOM 425 N CYS A 29 2.573 0.273 -3.392 1.00 0.00 N ATOM 426 CA CYS A 29 2.595 -0.945 -2.640 1.00 0.00 C ATOM 427 C CYS A 29 3.788 -1.810 -3.067 1.00 0.00 C ATOM 428 O CYS A 29 3.866 -2.263 -4.223 1.00 0.00 O ATOM 429 CB CYS A 29 1.277 -1.673 -2.858 1.00 0.00 C ATOM 430 SG CYS A 29 -0.188 -0.791 -2.210 1.00 0.00 S ATOM 0 H CYS A 29 1.829 0.311 -4.089 1.00 0.00 H new ATOM 0 HA CYS A 29 2.712 -0.730 -1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.141 -1.842 -3.926 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.335 -2.653 -2.385 1.00 0.00 H new ATOM 435 N LYS A 30 4.727 -1.987 -2.158 1.00 0.00 N ATOM 436 CA LYS A 30 5.930 -2.770 -2.388 1.00 0.00 C ATOM 437 C LYS A 30 5.832 -4.050 -1.576 1.00 0.00 C ATOM 438 O LYS A 30 4.927 -4.184 -0.743 1.00 0.00 O ATOM 439 CB LYS A 30 7.168 -1.996 -1.915 1.00 0.00 C ATOM 440 CG LYS A 30 7.341 -0.608 -2.520 1.00 0.00 C ATOM 441 CD LYS A 30 8.556 0.104 -1.945 1.00 0.00 C ATOM 442 CE LYS A 30 9.856 -0.568 -2.358 1.00 0.00 C ATOM 443 NZ LYS A 30 11.025 0.060 -1.719 1.00 0.00 N ATOM 0 H LYS A 30 4.676 -1.585 -1.222 1.00 0.00 H new ATOM 0 HA LYS A 30 6.021 -2.983 -3.453 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.122 -1.898 -0.830 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.055 -2.587 -2.144 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.446 -0.692 -3.602 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.447 -0.014 -2.331 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.561 1.141 -2.280 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.486 0.121 -0.857 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.820 -1.624 -2.091 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.963 -0.517 -3.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.891 -0.426 -2.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.074 1.062 -1.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.936 -0.011 -0.685 1.00 0.00 H new ATOM 457 N LEU A 31 6.753 -4.972 -1.795 1.00 0.00 N ATOM 458 CA LEU A 31 6.784 -6.214 -1.040 1.00 0.00 C ATOM 459 C LEU A 31 7.153 -5.907 0.400 1.00 0.00 C ATOM 460 O LEU A 31 8.159 -5.217 0.656 1.00 0.00 O ATOM 461 CB LEU A 31 7.811 -7.189 -1.637 1.00 0.00 C ATOM 462 CG LEU A 31 7.600 -7.603 -3.098 1.00 0.00 C ATOM 463 CD1 LEU A 31 8.725 -8.510 -3.562 1.00 0.00 C ATOM 464 CD2 LEU A 31 6.261 -8.295 -3.276 1.00 0.00 C ATOM 0 H LEU A 31 7.492 -4.884 -2.492 1.00 0.00 H new ATOM 0 HA LEU A 31 5.800 -6.681 -1.085 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.799 -6.737 -1.551 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.819 -8.091 -1.026 1.00 0.00 H new ATOM 0 HG LEU A 31 7.604 -6.700 -3.709 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.558 -8.794 -4.601 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.675 -7.983 -3.478 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.750 -9.405 -2.941 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.134 -8.579 -4.321 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.226 -9.187 -2.651 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.459 -7.616 -2.985 1.00 0.00 H new ATOM 476 N HIS A 32 6.344 -6.372 1.327 1.00 0.00 N ATOM 477 CA HIS A 32 6.599 -6.139 2.734 1.00 0.00 C ATOM 478 C HIS A 32 7.720 -7.044 3.202 1.00 0.00 C ATOM 479 O HIS A 32 7.566 -8.270 3.258 1.00 0.00 O ATOM 480 CB HIS A 32 5.325 -6.355 3.576 1.00 0.00 C ATOM 481 CG HIS A 32 5.506 -6.151 5.060 1.00 0.00 C ATOM 482 ND1 HIS A 32 5.347 -7.148 5.994 1.00 0.00 N ATOM 483 CD2 HIS A 32 5.823 -5.033 5.759 1.00 0.00 C ATOM 484 CE1 HIS A 32 5.564 -6.628 7.201 1.00 0.00 C ATOM 485 NE2 HIS A 32 5.860 -5.339 7.117 1.00 0.00 N ATOM 0 H HIS A 32 5.502 -6.915 1.132 1.00 0.00 H new ATOM 0 HA HIS A 32 6.902 -5.101 2.868 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.552 -5.673 3.221 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.960 -7.368 3.404 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.016 -4.060 5.331 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.506 -7.183 8.126 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.071 -4.704 7.887 1.00 0.00 H new ATOM 493 N LEU A 33 8.828 -6.448 3.497 1.00 0.00 N ATOM 494 CA LEU A 33 9.980 -7.149 3.962 1.00 0.00 C ATOM 495 C LEU A 33 10.085 -6.938 5.450 1.00 0.00 C ATOM 496 O LEU A 33 9.691 -7.832 6.213 1.00 0.00 O ATOM 497 CB LEU A 33 11.245 -6.637 3.255 1.00 0.00 C ATOM 498 CG LEU A 33 11.262 -6.745 1.722 1.00 0.00 C ATOM 499 CD1 LEU A 33 12.551 -6.162 1.164 1.00 0.00 C ATOM 500 CD2 LEU A 33 11.094 -8.193 1.272 1.00 0.00 C ATOM 501 OXT LEU A 33 10.501 -5.840 5.876 1.00 0.00 O ATOM 0 H LEU A 33 8.961 -5.440 3.420 1.00 0.00 H new ATOM 0 HA LEU A 33 9.886 -8.212 3.740 1.00 0.00 H new ATOM 0 HB2 LEU A 33 11.388 -5.591 3.525 1.00 0.00 H new ATOM 0 HB3 LEU A 33 12.101 -7.187 3.646 1.00 0.00 H new ATOM 0 HG LEU A 33 10.421 -6.171 1.333 1.00 0.00 H new ATOM 0 HD11 LEU A 33 12.548 -6.246 0.077 1.00 0.00 H new ATOM 0 HD12 LEU A 33 12.628 -5.112 1.447 1.00 0.00 H new ATOM 0 HD13 LEU A 33 13.403 -6.710 1.568 1.00 0.00 H new ATOM 0 HD21 LEU A 33 11.110 -8.240 0.183 1.00 0.00 H new ATOM 0 HD22 LEU A 33 11.909 -8.795 1.673 1.00 0.00 H new ATOM 0 HD23 LEU A 33 10.143 -8.580 1.638 1.00 0.00 H new