USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=5 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 8 LYS NZ :NH3+ -175:sc= -0.114 (180deg=0) USER MOD Set 1.2: A 10 ASN : amide:sc= 0.523 K(o=0.92,f=-3.3) USER MOD Set 1.3: A 13 ASN : amide:sc= 0.509 K(o=0.92,f=-4.6!) USER MOD Single : A 1 ASP N :NH3+ -134:sc= 0.32 (180deg=0.061) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 160:sc= -1.97! (180deg=-3.15!) USER MOD Single : A 18 SER OG : rot 180:sc= 0.00781 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0529 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.124 X(o=-0.12,f=-0.026) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.0285 X(o=-0.029,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.163 -3.438 -0.160 1.00 0.00 N ATOM 2 CA ASP A 1 -10.231 -4.087 -1.074 1.00 0.00 C ATOM 3 C ASP A 1 -8.862 -3.477 -0.906 1.00 0.00 C ATOM 4 O ASP A 1 -8.726 -2.271 -0.680 1.00 0.00 O ATOM 5 CB ASP A 1 -10.696 -3.954 -2.530 1.00 0.00 C ATOM 6 CG ASP A 1 -10.759 -2.526 -3.000 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.596 -1.760 -2.486 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.000 -2.143 -3.913 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.735 -4.160 0.323 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.632 -2.888 0.545 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.788 -2.802 -0.695 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.192 -5.150 -0.835 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.018 -4.513 -3.175 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.681 -4.408 -2.634 1.00 0.00 H new ATOM 15 N CYS A 2 -7.863 -4.294 -0.960 1.00 0.00 N ATOM 16 CA CYS A 2 -6.516 -3.841 -0.781 1.00 0.00 C ATOM 17 C CYS A 2 -5.865 -3.450 -2.111 1.00 0.00 C ATOM 18 O CYS A 2 -6.372 -3.779 -3.192 1.00 0.00 O ATOM 19 CB CYS A 2 -5.708 -4.910 -0.052 1.00 0.00 C ATOM 20 SG CYS A 2 -5.734 -6.561 -0.849 1.00 0.00 S ATOM 0 H CYS A 2 -7.953 -5.296 -1.129 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.533 -2.938 -0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.674 -4.575 0.026 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.090 -5.006 0.964 1.00 0.00 H new ATOM 25 N LEU A 3 -4.778 -2.733 -2.024 1.00 0.00 N ATOM 26 CA LEU A 3 -4.015 -2.326 -3.170 1.00 0.00 C ATOM 27 C LEU A 3 -3.023 -3.411 -3.487 1.00 0.00 C ATOM 28 O LEU A 3 -2.444 -4.022 -2.573 1.00 0.00 O ATOM 29 CB LEU A 3 -3.272 -1.030 -2.882 1.00 0.00 C ATOM 30 CG LEU A 3 -4.120 0.141 -2.427 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.236 1.319 -2.065 1.00 0.00 C ATOM 32 CD2 LEU A 3 -5.098 0.536 -3.503 1.00 0.00 C ATOM 0 H LEU A 3 -4.391 -2.410 -1.137 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.685 -2.160 -4.014 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.522 -1.228 -2.116 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.736 -0.735 -3.784 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.682 -0.162 -1.544 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.857 2.154 -1.740 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.561 1.033 -1.258 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.654 1.618 -2.936 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.698 1.378 -3.158 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.553 0.823 -4.402 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.751 -0.307 -3.728 1.00 0.00 H new ATOM 44 N LYS A 4 -2.824 -3.641 -4.746 1.00 0.00 N ATOM 45 CA LYS A 4 -1.968 -4.695 -5.222 1.00 0.00 C ATOM 46 C LYS A 4 -0.547 -4.190 -5.450 1.00 0.00 C ATOM 47 O LYS A 4 -0.265 -3.001 -5.270 1.00 0.00 O ATOM 48 CB LYS A 4 -2.561 -5.282 -6.487 1.00 0.00 C ATOM 49 CG LYS A 4 -3.902 -5.953 -6.263 1.00 0.00 C ATOM 50 CD LYS A 4 -4.531 -6.372 -7.568 1.00 0.00 C ATOM 51 CE LYS A 4 -5.820 -7.129 -7.333 1.00 0.00 C ATOM 52 NZ LYS A 4 -6.509 -7.459 -8.591 1.00 0.00 N ATOM 0 H LYS A 4 -3.257 -3.095 -5.490 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.905 -5.478 -4.466 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.677 -4.490 -7.227 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.864 -6.009 -6.904 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.772 -6.826 -5.623 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.570 -5.270 -5.738 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.729 -5.491 -8.179 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.835 -6.998 -8.127 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.605 -8.047 -6.787 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.481 -6.532 -6.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.386 -7.977 -8.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.738 -6.582 -9.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.890 -8.051 -9.181 1.00 0.00 H new ATOM 66 N PHE A 5 0.338 -5.086 -5.833 1.00 0.00 N ATOM 67 CA PHE A 5 1.740 -4.768 -6.003 1.00 0.00 C ATOM 68 C PHE A 5 1.941 -3.780 -7.143 1.00 0.00 C ATOM 69 O PHE A 5 1.539 -4.034 -8.285 1.00 0.00 O ATOM 70 CB PHE A 5 2.549 -6.051 -6.222 1.00 0.00 C ATOM 71 CG PHE A 5 4.028 -5.838 -6.380 1.00 0.00 C ATOM 72 CD1 PHE A 5 4.778 -5.291 -5.353 1.00 0.00 C ATOM 73 CD2 PHE A 5 4.665 -6.186 -7.551 1.00 0.00 C ATOM 74 CE1 PHE A 5 6.133 -5.098 -5.496 1.00 0.00 C ATOM 75 CE2 PHE A 5 6.020 -5.996 -7.695 1.00 0.00 C ATOM 76 CZ PHE A 5 6.753 -5.451 -6.666 1.00 0.00 C ATOM 0 H PHE A 5 0.105 -6.058 -6.036 1.00 0.00 H new ATOM 0 HA PHE A 5 2.102 -4.289 -5.093 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.380 -6.720 -5.379 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.171 -6.556 -7.111 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.294 -5.012 -4.429 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.095 -6.612 -8.364 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.707 -4.669 -4.688 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.509 -6.275 -8.617 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.816 -5.301 -6.780 1.00 0.00 H new ATOM 86 N GLY A 6 2.533 -2.657 -6.824 1.00 0.00 N ATOM 87 CA GLY A 6 2.763 -1.640 -7.804 1.00 0.00 C ATOM 88 C GLY A 6 1.691 -0.578 -7.801 1.00 0.00 C ATOM 89 O GLY A 6 1.785 0.398 -8.545 1.00 0.00 O ATOM 0 H GLY A 6 2.864 -2.428 -5.887 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.731 -1.174 -7.619 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.813 -2.097 -8.792 1.00 0.00 H new ATOM 93 N TRP A 7 0.675 -0.745 -6.966 1.00 0.00 N ATOM 94 CA TRP A 7 -0.393 0.238 -6.912 1.00 0.00 C ATOM 95 C TRP A 7 0.025 1.377 -6.027 1.00 0.00 C ATOM 96 O TRP A 7 0.641 1.148 -4.989 1.00 0.00 O ATOM 97 CB TRP A 7 -1.709 -0.357 -6.403 1.00 0.00 C ATOM 98 CG TRP A 7 -2.397 -1.296 -7.362 1.00 0.00 C ATOM 99 CD1 TRP A 7 -1.814 -2.109 -8.286 1.00 0.00 C ATOM 100 CD2 TRP A 7 -3.806 -1.528 -7.462 1.00 0.00 C ATOM 101 NE1 TRP A 7 -2.774 -2.824 -8.960 1.00 0.00 N ATOM 102 CE2 TRP A 7 -4.004 -2.485 -8.472 1.00 0.00 C ATOM 103 CE3 TRP A 7 -4.920 -1.015 -6.795 1.00 0.00 C ATOM 104 CZ2 TRP A 7 -5.271 -2.938 -8.832 1.00 0.00 C ATOM 105 CZ3 TRP A 7 -6.173 -1.463 -7.149 1.00 0.00 C ATOM 106 CH2 TRP A 7 -6.341 -2.415 -8.158 1.00 0.00 C ATOM 0 H TRP A 7 0.569 -1.535 -6.330 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.570 0.591 -7.928 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.513 -0.891 -5.473 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.391 0.459 -6.165 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.751 -2.181 -8.463 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.597 -3.499 -9.704 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.801 -0.279 -6.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.404 -3.673 -9.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.041 -1.072 -6.638 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.337 -2.745 -8.412 1.00 0.00 H new ATOM 117 N LYS A 8 -0.286 2.587 -6.436 1.00 0.00 N ATOM 118 CA LYS A 8 0.086 3.768 -5.678 1.00 0.00 C ATOM 119 C LYS A 8 -0.699 3.774 -4.387 1.00 0.00 C ATOM 120 O LYS A 8 -1.919 3.644 -4.395 1.00 0.00 O ATOM 121 CB LYS A 8 -0.162 5.056 -6.515 1.00 0.00 C ATOM 122 CG LYS A 8 0.429 6.373 -5.942 1.00 0.00 C ATOM 123 CD LYS A 8 -0.344 6.956 -4.755 1.00 0.00 C ATOM 124 CE LYS A 8 -1.727 7.446 -5.151 1.00 0.00 C ATOM 125 NZ LYS A 8 -2.487 7.960 -3.993 1.00 0.00 N ATOM 0 H LYS A 8 -0.799 2.783 -7.295 1.00 0.00 H new ATOM 0 HA LYS A 8 1.150 3.747 -5.444 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.251 4.901 -7.512 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.238 5.186 -6.632 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.458 6.190 -5.634 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.462 7.117 -6.738 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.439 6.197 -3.978 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.223 7.782 -4.326 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.632 8.232 -5.900 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.281 6.630 -5.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.453 8.204 -4.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.528 7.230 -3.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.016 8.808 -3.617 1.00 0.00 H new ATOM 139 N CYS A 9 -0.014 3.925 -3.312 1.00 0.00 N ATOM 140 CA CYS A 9 -0.620 3.876 -2.013 1.00 0.00 C ATOM 141 C CYS A 9 -0.622 5.245 -1.388 1.00 0.00 C ATOM 142 O CYS A 9 0.188 6.101 -1.737 1.00 0.00 O ATOM 143 CB CYS A 9 0.129 2.890 -1.116 1.00 0.00 C ATOM 144 SG CYS A 9 1.909 3.245 -0.971 1.00 0.00 S ATOM 0 H CYS A 9 0.993 4.088 -3.299 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.650 3.538 -2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.318 2.904 -0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.001 1.882 -1.510 1.00 0.00 H new ATOM 149 N ASN A 10 -1.543 5.462 -0.505 1.00 0.00 N ATOM 150 CA ASN A 10 -1.616 6.696 0.224 1.00 0.00 C ATOM 151 C ASN A 10 -0.735 6.557 1.434 1.00 0.00 C ATOM 152 O ASN A 10 -0.920 5.632 2.211 1.00 0.00 O ATOM 153 CB ASN A 10 -3.055 6.971 0.679 1.00 0.00 C ATOM 154 CG ASN A 10 -4.014 7.280 -0.451 1.00 0.00 C ATOM 155 OD1 ASN A 10 -3.647 7.880 -1.460 1.00 0.00 O ATOM 156 ND2 ASN A 10 -5.245 6.860 -0.300 1.00 0.00 N ATOM 0 H ASN A 10 -2.270 4.788 -0.265 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.294 7.522 -0.410 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.423 6.103 1.226 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.050 7.809 1.376 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.934 7.027 -1.033 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -5.514 6.365 0.550 1.00 0.00 H new ATOM 163 N PRO A 11 0.245 7.446 1.623 1.00 0.00 N ATOM 164 CA PRO A 11 1.157 7.378 2.775 1.00 0.00 C ATOM 165 C PRO A 11 0.411 7.487 4.120 1.00 0.00 C ATOM 166 O PRO A 11 0.889 7.013 5.161 1.00 0.00 O ATOM 167 CB PRO A 11 2.100 8.576 2.570 1.00 0.00 C ATOM 168 CG PRO A 11 1.399 9.467 1.601 1.00 0.00 C ATOM 169 CD PRO A 11 0.578 8.567 0.725 1.00 0.00 C ATOM 0 HA PRO A 11 1.680 6.423 2.822 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.291 9.092 3.511 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.066 8.254 2.181 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.767 10.187 2.121 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.114 10.039 1.010 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.317 9.069 0.356 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.138 8.232 -0.148 1.00 0.00 H new ATOM 177 N ARG A 12 -0.766 8.092 4.089 1.00 0.00 N ATOM 178 CA ARG A 12 -1.582 8.239 5.277 1.00 0.00 C ATOM 179 C ARG A 12 -2.353 6.975 5.586 1.00 0.00 C ATOM 180 O ARG A 12 -2.583 6.645 6.753 1.00 0.00 O ATOM 181 CB ARG A 12 -2.543 9.393 5.134 1.00 0.00 C ATOM 182 CG ARG A 12 -1.869 10.734 5.096 1.00 0.00 C ATOM 183 CD ARG A 12 -2.875 11.843 4.971 1.00 0.00 C ATOM 184 NE ARG A 12 -2.226 13.154 4.933 1.00 0.00 N ATOM 185 CZ ARG A 12 -2.799 14.282 4.505 1.00 0.00 C ATOM 186 NH1 ARG A 12 -4.049 14.270 4.061 1.00 0.00 N ATOM 187 NH2 ARG A 12 -2.115 15.419 4.523 1.00 0.00 N ATOM 0 H ARG A 12 -1.177 8.491 3.245 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.902 8.440 6.105 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.123 9.261 4.221 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.248 9.373 5.965 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.280 10.874 6.002 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.175 10.772 4.256 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.464 11.701 4.065 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.568 11.803 5.811 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.261 13.211 5.259 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.576 13.397 4.046 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.483 15.134 3.735 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.153 15.430 4.863 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.551 16.282 4.197 1.00 0.00 H new ATOM 201 N ASN A 13 -2.737 6.262 4.568 1.00 0.00 N ATOM 202 CA ASN A 13 -3.509 5.054 4.733 1.00 0.00 C ATOM 203 C ASN A 13 -2.970 3.931 3.880 1.00 0.00 C ATOM 204 O ASN A 13 -3.193 3.881 2.667 1.00 0.00 O ATOM 205 CB ASN A 13 -5.033 5.282 4.515 1.00 0.00 C ATOM 206 CG ASN A 13 -5.408 5.941 3.190 1.00 0.00 C ATOM 207 OD1 ASN A 13 -5.632 5.279 2.174 1.00 0.00 O ATOM 208 ND2 ASN A 13 -5.513 7.240 3.195 1.00 0.00 N ATOM 0 H ASN A 13 -2.527 6.497 3.598 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.398 4.749 5.774 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.541 4.320 4.581 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.412 5.899 5.330 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.786 7.733 2.345 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.322 7.764 4.049 1.00 0.00 H new ATOM 215 N ASP A 14 -2.202 3.058 4.508 1.00 0.00 N ATOM 216 CA ASP A 14 -1.649 1.909 3.815 1.00 0.00 C ATOM 217 C ASP A 14 -2.777 0.964 3.529 1.00 0.00 C ATOM 218 O ASP A 14 -3.383 0.401 4.446 1.00 0.00 O ATOM 219 CB ASP A 14 -0.597 1.190 4.659 1.00 0.00 C ATOM 220 CG ASP A 14 0.140 0.083 3.902 1.00 0.00 C ATOM 221 OD1 ASP A 14 -0.497 -0.772 3.252 1.00 0.00 O ATOM 222 OD2 ASP A 14 1.394 0.026 4.001 1.00 0.00 O ATOM 0 H ASP A 14 -1.948 3.123 5.494 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.163 2.246 2.899 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.129 1.919 5.019 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.079 0.760 5.537 1.00 0.00 H new ATOM 227 N LYS A 15 -3.086 0.821 2.295 1.00 0.00 N ATOM 228 CA LYS A 15 -4.171 -0.012 1.889 1.00 0.00 C ATOM 229 C LYS A 15 -3.678 -1.195 1.116 1.00 0.00 C ATOM 230 O LYS A 15 -4.449 -1.839 0.435 1.00 0.00 O ATOM 231 CB LYS A 15 -5.164 0.798 1.054 1.00 0.00 C ATOM 232 CG LYS A 15 -5.928 1.858 1.843 1.00 0.00 C ATOM 233 CD LYS A 15 -6.794 1.248 2.961 1.00 0.00 C ATOM 234 CE LYS A 15 -8.084 0.563 2.461 1.00 0.00 C ATOM 235 NZ LYS A 15 -7.891 -0.507 1.451 1.00 0.00 N ATOM 0 H LYS A 15 -2.595 1.279 1.527 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.676 -0.382 2.781 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.625 1.285 0.241 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.880 0.114 0.598 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.220 2.563 2.279 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.564 2.425 1.163 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.198 0.519 3.510 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.064 2.034 3.666 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.605 0.138 3.319 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.738 1.325 2.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.731 -1.120 1.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.751 -0.079 0.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.056 -1.074 1.701 1.00 0.00 H new ATOM 249 N CYS A 16 -2.422 -1.517 1.256 1.00 0.00 N ATOM 250 CA CYS A 16 -1.848 -2.600 0.489 1.00 0.00 C ATOM 251 C CYS A 16 -2.282 -3.958 1.066 1.00 0.00 C ATOM 252 O CYS A 16 -2.676 -4.056 2.239 1.00 0.00 O ATOM 253 CB CYS A 16 -0.327 -2.484 0.449 1.00 0.00 C ATOM 254 SG CYS A 16 0.292 -0.856 -0.131 1.00 0.00 S ATOM 0 H CYS A 16 -1.774 -1.050 1.890 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.218 -2.533 -0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.066 -2.674 1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.068 -3.263 -0.203 1.00 0.00 H new ATOM 259 N CYS A 17 -2.249 -4.977 0.234 1.00 0.00 N ATOM 260 CA CYS A 17 -2.647 -6.336 0.617 1.00 0.00 C ATOM 261 C CYS A 17 -1.673 -6.973 1.622 1.00 0.00 C ATOM 262 O CYS A 17 -0.655 -6.376 1.990 1.00 0.00 O ATOM 263 CB CYS A 17 -2.759 -7.213 -0.633 1.00 0.00 C ATOM 264 SG CYS A 17 -3.983 -6.648 -1.871 1.00 0.00 S ATOM 0 H CYS A 17 -1.945 -4.896 -0.736 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.616 -6.265 1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.780 -7.265 -1.110 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.018 -8.226 -0.325 1.00 0.00 H new ATOM 269 N SER A 18 -1.999 -8.165 2.076 1.00 0.00 N ATOM 270 CA SER A 18 -1.170 -8.912 2.985 1.00 0.00 C ATOM 271 C SER A 18 0.195 -9.235 2.355 1.00 0.00 C ATOM 272 O SER A 18 0.274 -9.660 1.191 1.00 0.00 O ATOM 273 CB SER A 18 -1.924 -10.172 3.387 1.00 0.00 C ATOM 274 OG SER A 18 -2.420 -10.864 2.235 1.00 0.00 O ATOM 0 H SER A 18 -2.861 -8.645 1.817 1.00 0.00 H new ATOM 0 HA SER A 18 -0.960 -8.318 3.875 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.265 -10.829 3.954 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.754 -9.910 4.043 1.00 0.00 H new ATOM 0 HG SER A 18 -2.899 -11.670 2.519 1.00 0.00 H new ATOM 280 N GLY A 19 1.263 -8.968 3.093 1.00 0.00 N ATOM 281 CA GLY A 19 2.600 -9.221 2.589 1.00 0.00 C ATOM 282 C GLY A 19 3.037 -8.147 1.623 1.00 0.00 C ATOM 283 O GLY A 19 4.003 -8.316 0.862 1.00 0.00 O ATOM 0 H GLY A 19 1.228 -8.579 4.035 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.301 -9.270 3.422 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.626 -10.191 2.093 1.00 0.00 H new ATOM 287 N LEU A 20 2.336 -7.049 1.657 1.00 0.00 N ATOM 288 CA LEU A 20 2.573 -5.949 0.803 1.00 0.00 C ATOM 289 C LEU A 20 2.484 -4.701 1.667 1.00 0.00 C ATOM 290 O LEU A 20 1.667 -4.653 2.590 1.00 0.00 O ATOM 291 CB LEU A 20 1.462 -5.942 -0.229 1.00 0.00 C ATOM 292 CG LEU A 20 1.749 -5.282 -1.538 1.00 0.00 C ATOM 293 CD1 LEU A 20 2.805 -6.067 -2.254 1.00 0.00 C ATOM 294 CD2 LEU A 20 0.504 -5.219 -2.366 1.00 0.00 C ATOM 0 H LEU A 20 1.562 -6.903 2.305 1.00 0.00 H new ATOM 0 HA LEU A 20 3.542 -5.996 0.306 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.179 -6.976 -0.427 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.594 -5.453 0.213 1.00 0.00 H new ATOM 0 HG LEU A 20 2.101 -4.264 -1.367 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.023 -5.594 -3.212 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.711 -6.095 -1.649 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.450 -7.084 -2.423 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.724 -4.736 -3.318 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.136 -6.229 -2.548 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.257 -4.646 -1.836 1.00 0.00 H new ATOM 306 N LYS A 21 3.291 -3.717 1.402 1.00 0.00 N ATOM 307 CA LYS A 21 3.284 -2.522 2.215 1.00 0.00 C ATOM 308 C LYS A 21 3.553 -1.299 1.374 1.00 0.00 C ATOM 309 O LYS A 21 4.258 -1.374 0.363 1.00 0.00 O ATOM 310 CB LYS A 21 4.302 -2.639 3.371 1.00 0.00 C ATOM 311 CG LYS A 21 4.333 -1.434 4.308 1.00 0.00 C ATOM 312 CD LYS A 21 5.192 -1.670 5.533 1.00 0.00 C ATOM 313 CE LYS A 21 5.119 -0.477 6.479 1.00 0.00 C ATOM 314 NZ LYS A 21 5.887 -0.690 7.722 1.00 0.00 N ATOM 0 H LYS A 21 3.962 -3.711 0.634 1.00 0.00 H new ATOM 0 HA LYS A 21 2.292 -2.414 2.653 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.071 -3.531 3.953 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.297 -2.782 2.950 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.710 -0.567 3.766 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.317 -1.196 4.622 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.859 -2.571 6.049 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.226 -1.839 5.232 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.497 0.409 5.970 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.077 -0.280 6.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.804 0.150 8.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.511 -1.519 8.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.888 -0.851 7.489 1.00 0.00 H new ATOM 328 N CYS A 22 2.973 -0.199 1.781 1.00 0.00 N ATOM 329 CA CYS A 22 3.149 1.073 1.129 1.00 0.00 C ATOM 330 C CYS A 22 4.601 1.500 1.288 1.00 0.00 C ATOM 331 O CYS A 22 5.173 1.395 2.391 1.00 0.00 O ATOM 332 CB CYS A 22 2.212 2.109 1.773 1.00 0.00 C ATOM 333 SG CYS A 22 2.194 3.732 0.963 1.00 0.00 S ATOM 0 H CYS A 22 2.353 -0.162 2.590 1.00 0.00 H new ATOM 0 HA CYS A 22 2.907 0.996 0.069 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.198 1.709 1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.503 2.243 2.815 1.00 0.00 H new ATOM 338 N GLY A 23 5.213 1.911 0.210 1.00 0.00 N ATOM 339 CA GLY A 23 6.583 2.316 0.257 1.00 0.00 C ATOM 340 C GLY A 23 6.749 3.742 0.698 1.00 0.00 C ATOM 341 O GLY A 23 5.864 4.583 0.479 1.00 0.00 O ATOM 0 H GLY A 23 4.779 1.973 -0.711 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.128 1.663 0.939 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.029 2.190 -0.730 1.00 0.00 H new ATOM 345 N SER A 24 7.857 4.012 1.334 1.00 0.00 N ATOM 346 CA SER A 24 8.187 5.337 1.783 1.00 0.00 C ATOM 347 C SER A 24 8.958 6.092 0.702 1.00 0.00 C ATOM 348 O SER A 24 8.750 7.295 0.500 1.00 0.00 O ATOM 349 CB SER A 24 8.969 5.243 3.098 1.00 0.00 C ATOM 350 OG SER A 24 9.888 4.143 3.060 1.00 0.00 O ATOM 0 H SER A 24 8.563 3.311 1.557 1.00 0.00 H new ATOM 0 HA SER A 24 7.276 5.904 1.971 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.512 6.172 3.272 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.277 5.118 3.931 1.00 0.00 H new ATOM 0 HG SER A 24 10.380 4.098 3.906 1.00 0.00 H new ATOM 356 N ASN A 25 9.820 5.365 -0.006 1.00 0.00 N ATOM 357 CA ASN A 25 10.623 5.930 -1.105 1.00 0.00 C ATOM 358 C ASN A 25 9.708 6.322 -2.235 1.00 0.00 C ATOM 359 O ASN A 25 9.743 7.436 -2.743 1.00 0.00 O ATOM 360 CB ASN A 25 11.622 4.889 -1.628 1.00 0.00 C ATOM 361 CG ASN A 25 12.597 4.407 -0.583 1.00 0.00 C ATOM 362 OD1 ASN A 25 12.311 3.463 0.152 1.00 0.00 O ATOM 363 ND2 ASN A 25 13.755 5.003 -0.530 1.00 0.00 N ATOM 0 H ASN A 25 9.986 4.372 0.159 1.00 0.00 H new ATOM 0 HA ASN A 25 11.166 6.798 -0.731 1.00 0.00 H new ATOM 0 HB2 ASN A 25 11.071 4.034 -2.020 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.178 5.319 -2.461 1.00 0.00 H new ATOM 0 HD21 ASN A 25 14.460 4.689 0.137 1.00 0.00 H new ATOM 0 HD22 ASN A 25 13.956 5.783 -1.156 1.00 0.00 H new ATOM 370 N HIS A 26 8.896 5.387 -2.617 1.00 0.00 N ATOM 371 CA HIS A 26 7.905 5.562 -3.631 1.00 0.00 C ATOM 372 C HIS A 26 6.624 5.133 -3.031 1.00 0.00 C ATOM 373 O HIS A 26 6.556 4.031 -2.474 1.00 0.00 O ATOM 374 CB HIS A 26 8.209 4.692 -4.856 1.00 0.00 C ATOM 375 CG HIS A 26 9.357 5.143 -5.683 1.00 0.00 C ATOM 376 ND1 HIS A 26 9.232 5.763 -6.904 1.00 0.00 N ATOM 377 CD2 HIS A 26 10.663 5.038 -5.446 1.00 0.00 C ATOM 378 CE1 HIS A 26 10.458 6.016 -7.363 1.00 0.00 C ATOM 379 NE2 HIS A 26 11.377 5.593 -6.503 1.00 0.00 N ATOM 0 H HIS A 26 8.905 4.449 -2.217 1.00 0.00 H new ATOM 0 HA HIS A 26 7.878 6.599 -3.966 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.402 3.674 -4.519 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.320 4.656 -5.486 1.00 0.00 H new ATOM 0 HD2 HIS A 26 11.101 4.590 -4.567 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.674 6.499 -8.305 1.00 0.00 H new ATOM 0 HE2 HIS A 26 12.390 5.661 -6.597 1.00 0.00 H new ATOM 387 N ASN A 27 5.626 5.969 -3.100 1.00 0.00 N ATOM 388 CA ASN A 27 4.354 5.657 -2.500 1.00 0.00 C ATOM 389 C ASN A 27 3.553 4.713 -3.355 1.00 0.00 C ATOM 390 O ASN A 27 2.594 5.090 -4.020 1.00 0.00 O ATOM 391 CB ASN A 27 3.525 6.898 -2.103 1.00 0.00 C ATOM 392 CG ASN A 27 4.122 7.731 -0.962 1.00 0.00 C ATOM 393 OD1 ASN A 27 3.920 8.944 -0.898 1.00 0.00 O ATOM 394 ND2 ASN A 27 4.837 7.112 -0.052 1.00 0.00 N ATOM 0 H ASN A 27 5.667 6.875 -3.567 1.00 0.00 H new ATOM 0 HA ASN A 27 4.593 5.152 -1.564 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.410 7.537 -2.979 1.00 0.00 H new ATOM 0 HB3 ASN A 27 2.526 6.573 -1.813 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.237 7.636 0.726 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.993 6.106 -0.123 1.00 0.00 H new ATOM 401 N TRP A 28 4.005 3.506 -3.388 1.00 0.00 N ATOM 402 CA TRP A 28 3.327 2.437 -4.019 1.00 0.00 C ATOM 403 C TRP A 28 3.496 1.193 -3.190 1.00 0.00 C ATOM 404 O TRP A 28 4.397 1.119 -2.340 1.00 0.00 O ATOM 405 CB TRP A 28 3.748 2.213 -5.497 1.00 0.00 C ATOM 406 CG TRP A 28 5.224 2.021 -5.763 1.00 0.00 C ATOM 407 CD1 TRP A 28 6.155 1.486 -4.931 1.00 0.00 C ATOM 408 CD2 TRP A 28 5.911 2.312 -6.981 1.00 0.00 C ATOM 409 NE1 TRP A 28 7.372 1.446 -5.540 1.00 0.00 N ATOM 410 CE2 TRP A 28 7.251 1.940 -6.795 1.00 0.00 C ATOM 411 CE3 TRP A 28 5.532 2.857 -8.209 1.00 0.00 C ATOM 412 CZ2 TRP A 28 8.203 2.083 -7.767 1.00 0.00 C ATOM 413 CZ3 TRP A 28 6.492 3.004 -9.189 1.00 0.00 C ATOM 414 CH2 TRP A 28 7.815 2.615 -8.963 1.00 0.00 C ATOM 0 H TRP A 28 4.889 3.232 -2.959 1.00 0.00 H new ATOM 0 HA TRP A 28 2.271 2.701 -4.075 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.218 1.337 -5.872 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.406 3.067 -6.081 1.00 0.00 H new ATOM 0 HD1 TRP A 28 5.957 1.141 -3.927 1.00 0.00 H new ATOM 0 HE1 TRP A 28 8.235 1.100 -5.119 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.510 3.157 -8.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.227 1.785 -7.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 6.217 3.426 -10.144 1.00 0.00 H new ATOM 0 HH2 TRP A 28 8.545 2.738 -9.750 1.00 0.00 H new ATOM 425 N CYS A 29 2.638 0.273 -3.397 1.00 0.00 N ATOM 426 CA CYS A 29 2.653 -0.974 -2.696 1.00 0.00 C ATOM 427 C CYS A 29 3.801 -1.854 -3.163 1.00 0.00 C ATOM 428 O CYS A 29 3.807 -2.328 -4.310 1.00 0.00 O ATOM 429 CB CYS A 29 1.320 -1.673 -2.896 1.00 0.00 C ATOM 430 SG CYS A 29 -0.095 -0.825 -2.125 1.00 0.00 S ATOM 0 H CYS A 29 1.880 0.356 -4.074 1.00 0.00 H new ATOM 0 HA CYS A 29 2.805 -0.782 -1.634 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.131 -1.771 -3.965 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.388 -2.683 -2.491 1.00 0.00 H new ATOM 435 N LYS A 30 4.772 -2.040 -2.293 1.00 0.00 N ATOM 436 CA LYS A 30 5.913 -2.887 -2.564 1.00 0.00 C ATOM 437 C LYS A 30 5.766 -4.144 -1.730 1.00 0.00 C ATOM 438 O LYS A 30 4.928 -4.183 -0.818 1.00 0.00 O ATOM 439 CB LYS A 30 7.239 -2.196 -2.195 1.00 0.00 C ATOM 440 CG LYS A 30 7.499 -0.859 -2.884 1.00 0.00 C ATOM 441 CD LYS A 30 8.880 -0.306 -2.538 1.00 0.00 C ATOM 442 CE LYS A 30 9.990 -1.149 -3.163 1.00 0.00 C ATOM 443 NZ LYS A 30 11.337 -0.632 -2.845 1.00 0.00 N ATOM 0 H LYS A 30 4.791 -1.604 -1.371 1.00 0.00 H new ATOM 0 HA LYS A 30 5.940 -3.111 -3.630 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.258 -2.039 -1.117 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.059 -2.873 -2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.417 -0.984 -3.964 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.734 -0.141 -2.587 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.960 0.723 -2.890 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.004 -0.283 -1.455 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.905 -2.176 -2.809 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.859 -1.173 -4.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.055 -1.237 -3.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.430 0.339 -3.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.475 -0.633 -1.814 1.00 0.00 H new ATOM 457 N LEU A 31 6.565 -5.151 -2.013 1.00 0.00 N ATOM 458 CA LEU A 31 6.507 -6.393 -1.268 1.00 0.00 C ATOM 459 C LEU A 31 7.035 -6.167 0.132 1.00 0.00 C ATOM 460 O LEU A 31 7.969 -5.373 0.335 1.00 0.00 O ATOM 461 CB LEU A 31 7.323 -7.494 -1.967 1.00 0.00 C ATOM 462 CG LEU A 31 6.865 -7.899 -3.376 1.00 0.00 C ATOM 463 CD1 LEU A 31 7.810 -8.930 -3.968 1.00 0.00 C ATOM 464 CD2 LEU A 31 5.443 -8.447 -3.349 1.00 0.00 C ATOM 0 H LEU A 31 7.264 -5.135 -2.755 1.00 0.00 H new ATOM 0 HA LEU A 31 5.469 -6.721 -1.219 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.360 -7.163 -2.028 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.308 -8.382 -1.335 1.00 0.00 H new ATOM 0 HG LEU A 31 6.879 -7.008 -4.003 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.469 -9.205 -4.966 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.814 -8.510 -4.030 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.826 -9.816 -3.333 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.142 -8.727 -4.358 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.403 -9.324 -2.702 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.766 -7.683 -2.967 1.00 0.00 H new ATOM 476 N HIS A 32 6.452 -6.828 1.100 1.00 0.00 N ATOM 477 CA HIS A 32 6.897 -6.698 2.475 1.00 0.00 C ATOM 478 C HIS A 32 8.083 -7.641 2.693 1.00 0.00 C ATOM 479 O HIS A 32 8.005 -8.645 3.418 1.00 0.00 O ATOM 480 CB HIS A 32 5.744 -7.008 3.439 1.00 0.00 C ATOM 481 CG HIS A 32 5.971 -6.614 4.871 1.00 0.00 C ATOM 482 ND1 HIS A 32 6.258 -7.502 5.885 1.00 0.00 N ATOM 483 CD2 HIS A 32 5.888 -5.399 5.454 1.00 0.00 C ATOM 484 CE1 HIS A 32 6.335 -6.816 7.026 1.00 0.00 C ATOM 485 NE2 HIS A 32 6.115 -5.524 6.818 1.00 0.00 N ATOM 0 H HIS A 32 5.666 -7.464 0.967 1.00 0.00 H new ATOM 0 HA HIS A 32 7.216 -5.675 2.674 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.848 -6.502 3.080 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.542 -8.079 3.403 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.678 -4.473 4.939 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.548 -7.253 7.990 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.113 -4.779 7.514 1.00 0.00 H new ATOM 493 N LEU A 33 9.131 -7.350 1.980 1.00 0.00 N ATOM 494 CA LEU A 33 10.360 -8.085 2.005 1.00 0.00 C ATOM 495 C LEU A 33 11.487 -7.080 2.071 1.00 0.00 C ATOM 496 O LEU A 33 11.994 -6.652 1.014 1.00 0.00 O ATOM 497 CB LEU A 33 10.502 -8.960 0.739 1.00 0.00 C ATOM 498 CG LEU A 33 9.449 -10.061 0.530 1.00 0.00 C ATOM 499 CD1 LEU A 33 9.653 -10.739 -0.813 1.00 0.00 C ATOM 500 CD2 LEU A 33 9.516 -11.093 1.650 1.00 0.00 C ATOM 501 OXT LEU A 33 11.834 -6.650 3.186 1.00 0.00 O ATOM 0 H LEU A 33 9.153 -6.559 1.337 1.00 0.00 H new ATOM 0 HA LEU A 33 10.382 -8.751 2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 33 10.483 -8.303 -0.131 1.00 0.00 H new ATOM 0 HB3 LEU A 33 11.485 -9.431 0.761 1.00 0.00 H new ATOM 0 HG LEU A 33 8.463 -9.596 0.546 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.900 -11.516 -0.946 1.00 0.00 H new ATOM 0 HD12 LEU A 33 9.559 -10.002 -1.611 1.00 0.00 H new ATOM 0 HD13 LEU A 33 10.646 -11.187 -0.847 1.00 0.00 H new ATOM 0 HD21 LEU A 33 8.762 -11.862 1.482 1.00 0.00 H new ATOM 0 HD22 LEU A 33 10.505 -11.551 1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 33 9.329 -10.605 2.606 1.00 0.00 H new