USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 241 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 22 ASN : amide:sc= -0.591 K(o=1.6,f=-8.1!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= 1.05 USER MOD Set 1.3: A 27 THR OG1 : rot 104:sc= 1.17 USER MOD Set 2.1: A 21 TYR OH : rot 70:sc= 0.887 USER MOD Set 2.2: A 26 LYS NZ :NH3+ -178:sc= 1.05 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -68:sc= -1.12 USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 15 ASN : amide:sc= -0.404 K(o=-0.4,f=-2.7!) USER MOD Single : A 17 LYS NZ :NH3+ -167:sc= -0.369 (180deg=-0.603) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0139 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 104:sc= 0.09 USER MOD Single : A 23 HIS : no HD1:sc= -0.777 K(o=-0.78,f=-3.4!) USER MOD Single : A 24 ASN : amide:sc= -2.08! X(o=-2.1!,f=-1.8) USER MOD Single : A 28 SER OG : rot 180:sc= 0.0044 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N LEU A 4 6.894 4.770 -2.126 1.00 0.16 N ATOM 39 CA LEU A 4 6.719 3.487 -1.456 1.00 0.14 C ATOM 40 C LEU A 4 7.807 2.501 -1.878 1.00 0.14 C ATOM 41 O LEU A 4 8.328 2.583 -2.991 1.00 0.17 O ATOM 42 CB LEU A 4 5.342 2.910 -1.786 1.00 0.17 C ATOM 43 CG LEU A 4 4.225 3.942 -1.970 1.00 0.19 C ATOM 44 CD1 LEU A 4 3.173 3.419 -2.934 1.00 0.28 C ATOM 45 CD2 LEU A 4 3.596 4.294 -0.633 1.00 0.23 C ATOM 0 HA LEU A 4 6.796 3.648 -0.381 1.00 0.14 H new ATOM 0 HB2 LEU A 4 5.423 2.320 -2.699 1.00 0.17 H new ATOM 0 HB3 LEU A 4 5.053 2.225 -0.989 1.00 0.17 H new ATOM 0 HG LEU A 4 4.660 4.848 -2.392 1.00 0.19 H new ATOM 0 HD11 LEU A 4 2.387 4.164 -3.054 1.00 0.28 H new ATOM 0 HD12 LEU A 4 3.633 3.219 -3.901 1.00 0.28 H new ATOM 0 HD13 LEU A 4 2.743 2.498 -2.539 1.00 0.28 H new ATOM 0 HD21 LEU A 4 2.805 5.028 -0.785 1.00 0.23 H new ATOM 0 HD22 LEU A 4 3.175 3.396 -0.181 1.00 0.23 H new ATOM 0 HD23 LEU A 4 4.356 4.711 0.028 1.00 0.23 H new ATOM 57 N PRO A 5 8.160 1.547 -0.994 1.00 0.15 N ATOM 58 CA PRO A 5 9.185 0.538 -1.288 1.00 0.19 C ATOM 59 C PRO A 5 8.934 -0.171 -2.620 1.00 0.18 C ATOM 60 O PRO A 5 7.852 -0.054 -3.195 1.00 0.16 O ATOM 61 CB PRO A 5 9.056 -0.453 -0.127 1.00 0.22 C ATOM 62 CG PRO A 5 8.468 0.335 0.990 1.00 0.21 C ATOM 63 CD PRO A 5 7.588 1.377 0.357 1.00 0.16 C ATOM 0 HA PRO A 5 10.177 0.981 -1.380 1.00 0.19 H new ATOM 0 HB2 PRO A 5 8.417 -1.294 -0.396 1.00 0.22 H new ATOM 0 HB3 PRO A 5 10.026 -0.865 0.149 1.00 0.22 H new ATOM 0 HG2 PRO A 5 7.892 -0.307 1.657 1.00 0.21 H new ATOM 0 HG3 PRO A 5 9.250 0.800 1.591 1.00 0.21 H new ATOM 0 HD2 PRO A 5 6.549 1.050 0.313 1.00 0.16 H new ATOM 0 HD3 PRO A 5 7.605 2.311 0.919 1.00 0.16 H new ATOM 71 N PRO A 6 9.934 -0.916 -3.135 1.00 0.24 N ATOM 72 CA PRO A 6 9.802 -1.652 -4.397 1.00 0.27 C ATOM 73 C PRO A 6 8.569 -2.548 -4.407 1.00 0.25 C ATOM 74 O PRO A 6 7.944 -2.752 -5.448 1.00 0.41 O ATOM 75 CB PRO A 6 11.080 -2.500 -4.466 1.00 0.38 C ATOM 76 CG PRO A 6 11.651 -2.461 -3.088 1.00 0.38 C ATOM 77 CD PRO A 6 11.254 -1.132 -2.524 1.00 0.29 C ATOM 0 HA PRO A 6 9.683 -0.981 -5.247 1.00 0.27 H new ATOM 0 HB2 PRO A 6 10.858 -3.523 -4.771 1.00 0.38 H new ATOM 0 HB3 PRO A 6 11.782 -2.095 -5.195 1.00 0.38 H new ATOM 0 HG2 PRO A 6 11.262 -3.277 -2.479 1.00 0.38 H new ATOM 0 HG3 PRO A 6 12.735 -2.569 -3.110 1.00 0.38 H new ATOM 0 HD2 PRO A 6 11.200 -1.151 -1.435 1.00 0.29 H new ATOM 0 HD3 PRO A 6 11.961 -0.348 -2.794 1.00 0.29 H new ATOM 85 N GLY A 7 8.221 -3.071 -3.236 1.00 0.31 N ATOM 86 CA GLY A 7 7.062 -3.938 -3.125 1.00 0.29 C ATOM 87 C GLY A 7 5.929 -3.301 -2.341 1.00 0.44 C ATOM 88 O GLY A 7 5.415 -3.892 -1.395 1.00 1.03 O ATOM 0 H GLY A 7 8.721 -2.910 -2.362 1.00 0.31 H new ATOM 0 HA2 GLY A 7 6.708 -4.195 -4.123 1.00 0.29 H new ATOM 0 HA3 GLY A 7 7.355 -4.870 -2.641 1.00 0.29 H new ATOM 92 N TRP A 8 5.540 -2.094 -2.738 1.00 0.14 N ATOM 93 CA TRP A 8 4.454 -1.377 -2.078 1.00 0.09 C ATOM 94 C TRP A 8 3.814 -0.381 -3.039 1.00 0.10 C ATOM 95 O TRP A 8 4.434 0.610 -3.424 1.00 0.18 O ATOM 96 CB TRP A 8 4.969 -0.651 -0.828 1.00 0.13 C ATOM 97 CG TRP A 8 4.986 -1.516 0.393 1.00 0.11 C ATOM 98 CD1 TRP A 8 6.084 -1.994 1.044 1.00 0.11 C ATOM 99 CD2 TRP A 8 3.848 -2.012 1.106 1.00 0.13 C ATOM 100 NE1 TRP A 8 5.702 -2.750 2.123 1.00 0.11 N ATOM 101 CE2 TRP A 8 4.332 -2.773 2.186 1.00 0.11 C ATOM 102 CE3 TRP A 8 2.468 -1.866 0.947 1.00 0.17 C ATOM 103 CZ2 TRP A 8 3.481 -3.401 3.093 1.00 0.13 C ATOM 104 CZ3 TRP A 8 1.626 -2.493 1.847 1.00 0.19 C ATOM 105 CH2 TRP A 8 2.135 -3.251 2.907 1.00 0.16 C ATOM 0 H TRP A 8 5.963 -1.590 -3.517 1.00 0.14 H new ATOM 0 HA TRP A 8 3.700 -2.102 -1.772 1.00 0.09 H new ATOM 0 HB2 TRP A 8 5.977 -0.284 -1.019 1.00 0.13 H new ATOM 0 HB3 TRP A 8 4.343 0.221 -0.639 1.00 0.13 H new ATOM 0 HD1 TRP A 8 7.107 -1.805 0.753 1.00 0.11 H new ATOM 0 HE1 TRP A 8 6.334 -3.219 2.772 1.00 0.11 H new ATOM 0 HE3 TRP A 8 2.067 -1.275 0.137 1.00 0.17 H new ATOM 0 HZ2 TRP A 8 3.871 -3.985 3.913 1.00 0.13 H new ATOM 0 HZ3 TRP A 8 0.557 -2.396 1.730 1.00 0.19 H new ATOM 0 HH2 TRP A 8 1.450 -3.728 3.593 1.00 0.16 H new ATOM 116 N ASP A 9 2.582 -0.666 -3.450 1.00 0.15 N ATOM 117 CA ASP A 9 1.866 0.209 -4.377 1.00 0.16 C ATOM 118 C ASP A 9 0.596 0.752 -3.734 1.00 0.13 C ATOM 119 O ASP A 9 0.060 0.154 -2.806 1.00 0.19 O ATOM 120 CB ASP A 9 1.520 -0.545 -5.661 1.00 0.18 C ATOM 121 CG ASP A 9 2.753 -0.993 -6.420 1.00 1.44 C ATOM 122 OD1 ASP A 9 3.539 -1.786 -5.860 1.00 2.10 O ATOM 123 OD2 ASP A 9 2.934 -0.551 -7.574 1.00 1.90 O ATOM 0 H ASP A 9 2.059 -1.492 -3.158 1.00 0.15 H new ATOM 0 HA ASP A 9 2.517 1.048 -4.624 1.00 0.16 H new ATOM 0 HB2 ASP A 9 0.912 -1.416 -5.415 1.00 0.18 H new ATOM 0 HB3 ASP A 9 0.915 0.095 -6.303 1.00 0.18 H new ATOM 128 N GLU A 10 0.117 1.887 -4.234 1.00 0.16 N ATOM 129 CA GLU A 10 -1.075 2.517 -3.680 1.00 0.14 C ATOM 130 C GLU A 10 -2.245 2.469 -4.661 1.00 0.13 C ATOM 131 O GLU A 10 -2.066 2.625 -5.869 1.00 0.19 O ATOM 132 CB GLU A 10 -0.769 3.966 -3.288 1.00 0.21 C ATOM 133 CG GLU A 10 -0.825 4.951 -4.447 1.00 0.63 C ATOM 134 CD GLU A 10 -0.968 6.388 -3.985 1.00 1.07 C ATOM 135 OE1 GLU A 10 -0.069 6.872 -3.265 1.00 1.87 O ATOM 136 OE2 GLU A 10 -1.977 7.030 -4.344 1.00 1.53 O ATOM 0 H GLU A 10 0.535 2.387 -5.019 1.00 0.16 H new ATOM 0 HA GLU A 10 -1.367 1.958 -2.791 1.00 0.14 H new ATOM 0 HB2 GLU A 10 -1.479 4.281 -2.523 1.00 0.21 H new ATOM 0 HB3 GLU A 10 0.223 4.007 -2.838 1.00 0.21 H new ATOM 0 HG2 GLU A 10 0.081 4.854 -5.045 1.00 0.63 H new ATOM 0 HG3 GLU A 10 -1.664 4.696 -5.095 1.00 0.63 H new ATOM 143 N TYR A 11 -3.447 2.258 -4.125 1.00 0.15 N ATOM 144 CA TYR A 11 -4.657 2.202 -4.938 1.00 0.23 C ATOM 145 C TYR A 11 -5.899 2.294 -4.059 1.00 0.22 C ATOM 146 O TYR A 11 -5.893 1.851 -2.913 1.00 0.22 O ATOM 147 CB TYR A 11 -4.694 0.911 -5.759 1.00 0.32 C ATOM 148 CG TYR A 11 -4.403 1.117 -7.229 1.00 0.46 C ATOM 149 CD1 TYR A 11 -5.268 1.847 -8.033 1.00 0.61 C ATOM 150 CD2 TYR A 11 -3.264 0.576 -7.813 1.00 0.53 C ATOM 151 CE1 TYR A 11 -5.006 2.037 -9.376 1.00 0.77 C ATOM 152 CE2 TYR A 11 -2.994 0.762 -9.156 1.00 0.69 C ATOM 153 CZ TYR A 11 -3.868 1.493 -9.932 1.00 0.79 C ATOM 154 OH TYR A 11 -3.603 1.679 -11.270 1.00 0.97 O ATOM 0 H TYR A 11 -3.607 2.123 -3.127 1.00 0.15 H new ATOM 0 HA TYR A 11 -4.646 3.052 -5.620 1.00 0.23 H new ATOM 0 HB2 TYR A 11 -3.968 0.209 -5.349 1.00 0.32 H new ATOM 0 HB3 TYR A 11 -5.677 0.451 -5.653 1.00 0.32 H new ATOM 0 HD1 TYR A 11 -6.161 2.274 -7.601 1.00 0.61 H new ATOM 0 HD2 TYR A 11 -2.579 0.001 -7.208 1.00 0.53 H new ATOM 0 HE1 TYR A 11 -5.689 2.609 -9.987 1.00 0.77 H new ATOM 0 HE2 TYR A 11 -2.103 0.337 -9.595 1.00 0.69 H new ATOM 0 HH TYR A 11 -2.762 1.232 -11.502 1.00 0.97 H new ATOM 164 N LYS A 12 -6.963 2.877 -4.602 1.00 0.25 N ATOM 165 CA LYS A 12 -8.211 3.026 -3.863 1.00 0.28 C ATOM 166 C LYS A 12 -9.121 1.826 -4.084 1.00 0.35 C ATOM 167 O LYS A 12 -9.455 1.490 -5.220 1.00 0.43 O ATOM 168 CB LYS A 12 -8.934 4.304 -4.288 1.00 0.35 C ATOM 169 CG LYS A 12 -8.539 5.532 -3.485 1.00 0.42 C ATOM 170 CD LYS A 12 -9.362 6.747 -3.885 1.00 0.43 C ATOM 171 CE LYS A 12 -8.842 7.376 -5.167 1.00 0.48 C ATOM 172 NZ LYS A 12 -9.917 7.525 -6.186 1.00 1.44 N ATOM 0 H LYS A 12 -6.986 3.253 -5.550 1.00 0.25 H new ATOM 0 HA LYS A 12 -7.966 3.088 -2.803 1.00 0.28 H new ATOM 0 HB2 LYS A 12 -8.731 4.491 -5.342 1.00 0.35 H new ATOM 0 HB3 LYS A 12 -10.009 4.150 -4.193 1.00 0.35 H new ATOM 0 HG2 LYS A 12 -8.675 5.333 -2.422 1.00 0.42 H new ATOM 0 HG3 LYS A 12 -7.480 5.742 -3.637 1.00 0.42 H new ATOM 0 HD2 LYS A 12 -10.403 6.454 -4.019 1.00 0.43 H new ATOM 0 HD3 LYS A 12 -9.339 7.484 -3.082 1.00 0.43 H new ATOM 0 HE2 LYS A 12 -8.414 8.354 -4.945 1.00 0.48 H new ATOM 0 HE3 LYS A 12 -8.039 6.761 -5.573 1.00 0.48 H new ATOM 0 HZ1 LYS A 12 -9.523 7.958 -7.046 1.00 1.44 H new ATOM 0 HZ2 LYS A 12 -10.308 6.590 -6.417 1.00 1.44 H new ATOM 0 HZ3 LYS A 12 -10.672 8.132 -5.808 1.00 1.44 H new ATOM 186 N THR A 13 -9.530 1.190 -2.991 1.00 0.34 N ATOM 187 CA THR A 13 -10.417 0.034 -3.070 1.00 0.43 C ATOM 188 C THR A 13 -11.848 0.467 -3.380 1.00 0.51 C ATOM 189 O THR A 13 -12.080 1.589 -3.829 1.00 0.83 O ATOM 190 CB THR A 13 -10.402 -0.778 -1.762 1.00 0.42 C ATOM 191 OG1 THR A 13 -9.302 -0.367 -0.942 1.00 0.73 O ATOM 192 CG2 THR A 13 -10.298 -2.268 -2.049 1.00 0.65 C ATOM 0 H THR A 13 -9.263 1.454 -2.043 1.00 0.34 H new ATOM 0 HA THR A 13 -10.049 -0.598 -3.878 1.00 0.43 H new ATOM 0 HB THR A 13 -11.338 -0.591 -1.235 1.00 0.42 H new ATOM 0 HG1 THR A 13 -8.460 -0.630 -1.369 1.00 0.73 H new ATOM 0 HG21 THR A 13 -10.289 -2.820 -1.109 1.00 0.65 H new ATOM 0 HG22 THR A 13 -11.153 -2.584 -2.647 1.00 0.65 H new ATOM 0 HG23 THR A 13 -9.377 -2.470 -2.597 1.00 0.65 H new ATOM 200 N HIS A 14 -12.803 -0.428 -3.140 1.00 0.48 N ATOM 201 CA HIS A 14 -14.208 -0.135 -3.400 1.00 0.51 C ATOM 202 C HIS A 14 -14.670 1.080 -2.600 1.00 0.53 C ATOM 203 O HIS A 14 -15.278 2.000 -3.148 1.00 0.63 O ATOM 204 CB HIS A 14 -15.076 -1.347 -3.056 1.00 0.58 C ATOM 205 CG HIS A 14 -15.883 -1.852 -4.211 1.00 0.72 C ATOM 206 ND1 HIS A 14 -15.322 -2.229 -5.414 1.00 1.22 N ATOM 207 CD2 HIS A 14 -17.218 -2.041 -4.345 1.00 1.56 C ATOM 208 CE1 HIS A 14 -16.276 -2.627 -6.237 1.00 1.54 C ATOM 209 NE2 HIS A 14 -17.434 -2.522 -5.612 1.00 1.84 N ATOM 0 H HIS A 14 -12.629 -1.361 -2.766 1.00 0.48 H new ATOM 0 HA HIS A 14 -14.315 0.090 -4.461 1.00 0.51 H new ATOM 0 HB2 HIS A 14 -14.436 -2.150 -2.692 1.00 0.58 H new ATOM 0 HB3 HIS A 14 -15.750 -1.082 -2.241 1.00 0.58 H new ATOM 0 HD2 HIS A 14 -17.971 -1.849 -3.595 1.00 1.56 H new ATOM 0 HE1 HIS A 14 -16.133 -2.978 -7.248 1.00 1.54 H new ATOM 0 HE2 HIS A 14 -18.344 -2.760 -6.007 1.00 1.84 H new ATOM 218 N ASN A 15 -14.373 1.079 -1.303 1.00 0.55 N ATOM 219 CA ASN A 15 -14.748 2.188 -0.431 1.00 0.63 C ATOM 220 C ASN A 15 -14.021 3.466 -0.837 1.00 0.59 C ATOM 221 O ASN A 15 -14.430 4.568 -0.472 1.00 0.86 O ATOM 222 CB ASN A 15 -14.431 1.850 1.023 1.00 0.73 C ATOM 223 CG ASN A 15 -15.655 1.898 1.915 1.00 1.18 C ATOM 224 OD1 ASN A 15 -16.782 2.033 1.439 1.00 2.09 O ATOM 225 ND2 ASN A 15 -15.438 1.787 3.221 1.00 1.59 N ATOM 0 H ASN A 15 -13.874 0.323 -0.833 1.00 0.55 H new ATOM 0 HA ASN A 15 -15.821 2.351 -0.533 1.00 0.63 H new ATOM 0 HB2 ASN A 15 -13.989 0.855 1.072 1.00 0.73 H new ATOM 0 HB3 ASN A 15 -13.684 2.549 1.400 1.00 0.73 H new ATOM 0 HD21 ASN A 15 -16.223 1.812 3.872 1.00 1.59 H new ATOM 0 HD22 ASN A 15 -14.487 1.677 3.572 1.00 1.59 H new ATOM 232 N GLY A 16 -12.940 3.305 -1.594 1.00 0.35 N ATOM 233 CA GLY A 16 -12.164 4.447 -2.037 1.00 0.31 C ATOM 234 C GLY A 16 -10.988 4.736 -1.130 1.00 0.25 C ATOM 235 O GLY A 16 -10.421 5.827 -1.173 1.00 0.27 O ATOM 0 H GLY A 16 -12.588 2.401 -1.909 1.00 0.35 H new ATOM 0 HA2 GLY A 16 -11.802 4.266 -3.049 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -12.809 5.325 -2.082 1.00 0.31 H new ATOM 239 N LYS A 17 -10.621 3.764 -0.300 1.00 0.22 N ATOM 240 CA LYS A 17 -9.472 3.924 0.578 1.00 0.19 C ATOM 241 C LYS A 17 -8.193 3.656 -0.206 1.00 0.17 C ATOM 242 O LYS A 17 -8.048 2.604 -0.831 1.00 0.19 O ATOM 243 CB LYS A 17 -9.569 3.000 1.808 1.00 0.21 C ATOM 244 CG LYS A 17 -9.186 1.551 1.548 1.00 0.26 C ATOM 245 CD LYS A 17 -10.146 0.592 2.235 1.00 0.54 C ATOM 246 CE LYS A 17 -11.368 0.317 1.375 1.00 0.72 C ATOM 247 NZ LYS A 17 -12.256 -0.714 1.982 1.00 0.95 N ATOM 0 H LYS A 17 -11.099 2.866 -0.219 1.00 0.22 H new ATOM 0 HA LYS A 17 -9.456 4.949 0.949 1.00 0.19 H new ATOM 0 HB2 LYS A 17 -8.926 3.396 2.594 1.00 0.21 H new ATOM 0 HB3 LYS A 17 -10.591 3.029 2.187 1.00 0.21 H new ATOM 0 HG2 LYS A 17 -9.185 1.360 0.475 1.00 0.26 H new ATOM 0 HG3 LYS A 17 -8.172 1.371 1.905 1.00 0.26 H new ATOM 0 HD2 LYS A 17 -9.633 -0.345 2.451 1.00 0.54 H new ATOM 0 HD3 LYS A 17 -10.459 1.012 3.191 1.00 0.54 H new ATOM 0 HE2 LYS A 17 -11.928 1.241 1.235 1.00 0.72 H new ATOM 0 HE3 LYS A 17 -11.049 -0.015 0.387 1.00 0.72 H new ATOM 0 HZ1 LYS A 17 -12.951 -1.032 1.277 1.00 0.95 H new ATOM 0 HZ2 LYS A 17 -11.684 -1.524 2.295 1.00 0.95 H new ATOM 0 HZ3 LYS A 17 -12.754 -0.306 2.799 1.00 0.95 H new ATOM 261 N THR A 18 -7.310 4.649 -0.247 1.00 0.18 N ATOM 262 CA THR A 18 -6.048 4.510 -0.959 1.00 0.20 C ATOM 263 C THR A 18 -5.150 3.523 -0.227 1.00 0.16 C ATOM 264 O THR A 18 -4.225 3.914 0.486 1.00 0.23 O ATOM 265 CB THR A 18 -5.321 5.860 -1.102 1.00 0.27 C ATOM 266 OG1 THR A 18 -6.276 6.924 -1.195 1.00 0.34 O ATOM 267 CG2 THR A 18 -4.426 5.865 -2.331 1.00 0.31 C ATOM 0 H THR A 18 -7.446 5.554 0.203 1.00 0.18 H new ATOM 0 HA THR A 18 -6.271 4.141 -1.960 1.00 0.20 H new ATOM 0 HB THR A 18 -4.699 6.008 -0.219 1.00 0.27 H new ATOM 0 HG1 THR A 18 -5.805 7.779 -1.284 1.00 0.34 H new ATOM 0 HG21 THR A 18 -3.923 6.829 -2.411 1.00 0.31 H new ATOM 0 HG22 THR A 18 -3.682 5.074 -2.242 1.00 0.31 H new ATOM 0 HG23 THR A 18 -5.031 5.696 -3.222 1.00 0.31 H new ATOM 275 N TYR A 19 -5.471 2.242 -0.362 1.00 0.12 N ATOM 276 CA TYR A 19 -4.746 1.195 0.332 1.00 0.14 C ATOM 277 C TYR A 19 -3.458 0.822 -0.393 1.00 0.09 C ATOM 278 O TYR A 19 -3.400 0.796 -1.625 1.00 0.13 O ATOM 279 CB TYR A 19 -5.646 -0.036 0.516 1.00 0.22 C ATOM 280 CG TYR A 19 -5.502 -1.094 -0.559 1.00 0.26 C ATOM 281 CD1 TYR A 19 -6.109 -0.942 -1.800 1.00 0.33 C ATOM 282 CD2 TYR A 19 -4.773 -2.254 -0.324 1.00 0.33 C ATOM 283 CE1 TYR A 19 -5.983 -1.909 -2.780 1.00 0.43 C ATOM 284 CE2 TYR A 19 -4.643 -3.225 -1.299 1.00 0.42 C ATOM 285 CZ TYR A 19 -5.250 -3.047 -2.524 1.00 0.46 C ATOM 286 OH TYR A 19 -5.123 -4.012 -3.496 1.00 0.57 O ATOM 0 H TYR A 19 -6.234 1.906 -0.950 1.00 0.12 H new ATOM 0 HA TYR A 19 -4.463 1.576 1.313 1.00 0.14 H new ATOM 0 HB2 TYR A 19 -5.426 -0.488 1.483 1.00 0.22 H new ATOM 0 HB3 TYR A 19 -6.685 0.292 0.546 1.00 0.22 H new ATOM 0 HD1 TYR A 19 -6.689 -0.054 -2.002 1.00 0.33 H new ATOM 0 HD2 TYR A 19 -4.300 -2.399 0.636 1.00 0.33 H new ATOM 0 HE1 TYR A 19 -6.457 -1.773 -3.741 1.00 0.43 H new ATOM 0 HE2 TYR A 19 -4.069 -4.118 -1.102 1.00 0.42 H new ATOM 0 HH TYR A 19 -4.574 -4.749 -3.155 1.00 0.57 H new ATOM 296 N TYR A 20 -2.429 0.539 0.394 1.00 0.12 N ATOM 297 CA TYR A 20 -1.134 0.138 -0.127 1.00 0.13 C ATOM 298 C TYR A 20 -0.966 -1.374 0.009 1.00 0.13 C ATOM 299 O TYR A 20 -1.364 -1.958 1.020 1.00 0.17 O ATOM 300 CB TYR A 20 -0.024 0.877 0.626 1.00 0.19 C ATOM 301 CG TYR A 20 -0.275 2.363 0.758 1.00 0.19 C ATOM 302 CD1 TYR A 20 -1.101 2.864 1.758 1.00 0.21 C ATOM 303 CD2 TYR A 20 0.317 3.267 -0.114 1.00 0.21 C ATOM 304 CE1 TYR A 20 -1.332 4.220 1.881 1.00 0.25 C ATOM 305 CE2 TYR A 20 0.093 4.625 0.005 1.00 0.24 C ATOM 306 CZ TYR A 20 -0.732 5.097 1.003 1.00 0.26 C ATOM 307 OH TYR A 20 -0.958 6.449 1.123 1.00 0.32 O ATOM 0 H TYR A 20 -2.471 0.582 1.412 1.00 0.12 H new ATOM 0 HA TYR A 20 -1.070 0.398 -1.184 1.00 0.13 H new ATOM 0 HB2 TYR A 20 0.081 0.444 1.621 1.00 0.19 H new ATOM 0 HB3 TYR A 20 0.923 0.720 0.109 1.00 0.19 H new ATOM 0 HD1 TYR A 20 -1.570 2.181 2.451 1.00 0.21 H new ATOM 0 HD2 TYR A 20 0.963 2.902 -0.899 1.00 0.21 H new ATOM 0 HE1 TYR A 20 -1.980 4.592 2.661 1.00 0.25 H new ATOM 0 HE2 TYR A 20 0.563 5.314 -0.681 1.00 0.24 H new ATOM 0 HH TYR A 20 -0.176 6.877 1.530 1.00 0.32 H new ATOM 317 N TYR A 21 -0.419 -2.011 -1.022 1.00 0.11 N ATOM 318 CA TYR A 21 -0.256 -3.460 -1.020 1.00 0.11 C ATOM 319 C TYR A 21 1.188 -3.870 -1.287 1.00 0.09 C ATOM 320 O TYR A 21 1.905 -3.217 -2.049 1.00 0.13 O ATOM 321 CB TYR A 21 -1.177 -4.089 -2.069 1.00 0.16 C ATOM 322 CG TYR A 21 -1.158 -5.601 -2.072 1.00 0.15 C ATOM 323 CD1 TYR A 21 -1.912 -6.327 -1.157 1.00 0.23 C ATOM 324 CD2 TYR A 21 -0.381 -6.303 -2.984 1.00 0.23 C ATOM 325 CE1 TYR A 21 -1.895 -7.709 -1.155 1.00 0.26 C ATOM 326 CE2 TYR A 21 -0.360 -7.685 -2.989 1.00 0.23 C ATOM 327 CZ TYR A 21 -1.128 -8.383 -2.083 1.00 0.20 C ATOM 328 OH TYR A 21 -1.099 -9.758 -2.074 1.00 0.24 O ATOM 0 H TYR A 21 -0.082 -1.548 -1.866 1.00 0.11 H new ATOM 0 HA TYR A 21 -0.525 -3.822 -0.028 1.00 0.11 H new ATOM 0 HB2 TYR A 21 -2.197 -3.748 -1.894 1.00 0.16 H new ATOM 0 HB3 TYR A 21 -0.886 -3.730 -3.056 1.00 0.16 H new ATOM 0 HD1 TYR A 21 -2.521 -5.802 -0.436 1.00 0.23 H new ATOM 0 HD2 TYR A 21 0.217 -5.760 -3.701 1.00 0.23 H new ATOM 0 HE1 TYR A 21 -2.479 -8.258 -0.431 1.00 0.26 H new ATOM 0 HE2 TYR A 21 0.256 -8.215 -3.700 1.00 0.23 H new ATOM 0 HH TYR A 21 -1.966 -10.105 -2.370 1.00 0.24 H new ATOM 338 N ASN A 22 1.597 -4.970 -0.656 1.00 0.09 N ATOM 339 CA ASN A 22 2.940 -5.515 -0.825 1.00 0.11 C ATOM 340 C ASN A 22 2.875 -6.823 -1.604 1.00 0.08 C ATOM 341 O ASN A 22 2.430 -7.843 -1.077 1.00 0.11 O ATOM 342 CB ASN A 22 3.586 -5.755 0.542 1.00 0.19 C ATOM 343 CG ASN A 22 5.078 -6.017 0.451 1.00 0.31 C ATOM 344 OD1 ASN A 22 5.577 -6.494 -0.567 1.00 0.83 O ATOM 345 ND2 ASN A 22 5.799 -5.704 1.522 1.00 1.06 N ATOM 0 H ASN A 22 1.009 -5.505 -0.017 1.00 0.09 H new ATOM 0 HA ASN A 22 3.544 -4.798 -1.381 1.00 0.11 H new ATOM 0 HB2 ASN A 22 3.413 -4.887 1.178 1.00 0.19 H new ATOM 0 HB3 ASN A 22 3.102 -6.605 1.023 1.00 0.19 H new ATOM 0 HD21 ASN A 22 6.807 -5.857 1.521 1.00 1.06 H new ATOM 0 HD22 ASN A 22 5.344 -5.310 2.346 1.00 1.06 H new ATOM 352 N HIS A 23 3.299 -6.781 -2.866 1.00 0.12 N ATOM 353 CA HIS A 23 3.244 -7.941 -3.739 1.00 0.14 C ATOM 354 C HIS A 23 4.410 -8.897 -3.496 1.00 0.14 C ATOM 355 O HIS A 23 4.493 -9.955 -4.121 1.00 0.25 O ATOM 356 CB HIS A 23 3.252 -7.478 -5.194 1.00 0.19 C ATOM 357 CG HIS A 23 2.329 -6.330 -5.464 1.00 0.37 C ATOM 358 ND1 HIS A 23 2.495 -5.080 -4.905 1.00 0.26 N ATOM 359 CD2 HIS A 23 1.223 -6.247 -6.242 1.00 0.96 C ATOM 360 CE1 HIS A 23 1.532 -4.279 -5.325 1.00 0.40 C ATOM 361 NE2 HIS A 23 0.748 -4.963 -6.138 1.00 0.94 N ATOM 0 H HIS A 23 3.687 -5.946 -3.305 1.00 0.12 H new ATOM 0 HA HIS A 23 2.324 -8.483 -3.519 1.00 0.14 H new ATOM 0 HB2 HIS A 23 4.267 -7.190 -5.469 1.00 0.19 H new ATOM 0 HB3 HIS A 23 2.974 -8.315 -5.834 1.00 0.19 H new ATOM 0 HD2 HIS A 23 0.795 -7.043 -6.834 1.00 0.96 H new ATOM 0 HE1 HIS A 23 1.407 -3.242 -5.050 1.00 0.40 H new ATOM 0 HE2 HIS A 23 -0.077 -4.597 -6.612 1.00 0.94 H new ATOM 370 N ASN A 24 5.314 -8.522 -2.596 1.00 0.15 N ATOM 371 CA ASN A 24 6.476 -9.352 -2.295 1.00 0.19 C ATOM 372 C ASN A 24 6.238 -10.208 -1.059 1.00 0.19 C ATOM 373 O ASN A 24 6.856 -11.259 -0.892 1.00 0.21 O ATOM 374 CB ASN A 24 7.714 -8.479 -2.080 1.00 0.25 C ATOM 375 CG ASN A 24 8.071 -7.663 -3.304 1.00 0.28 C ATOM 376 OD1 ASN A 24 7.743 -8.032 -4.431 1.00 0.30 O ATOM 377 ND2 ASN A 24 8.753 -6.546 -3.086 1.00 0.34 N ATOM 0 H ASN A 24 5.265 -7.653 -2.064 1.00 0.15 H new ATOM 0 HA ASN A 24 6.640 -10.011 -3.148 1.00 0.19 H new ATOM 0 HB2 ASN A 24 7.539 -7.808 -1.239 1.00 0.25 H new ATOM 0 HB3 ASN A 24 8.559 -9.113 -1.812 1.00 0.25 H new ATOM 0 HD21 ASN A 24 9.027 -5.954 -3.870 1.00 0.34 H new ATOM 0 HD22 ASN A 24 9.004 -6.279 -2.134 1.00 0.34 H new ATOM 384 N THR A 25 5.357 -9.740 -0.184 1.00 0.17 N ATOM 385 CA THR A 25 5.051 -10.457 1.046 1.00 0.21 C ATOM 386 C THR A 25 3.546 -10.555 1.258 1.00 0.17 C ATOM 387 O THR A 25 3.083 -10.938 2.333 1.00 0.20 O ATOM 388 CB THR A 25 5.691 -9.769 2.267 1.00 0.26 C ATOM 389 OG1 THR A 25 4.950 -8.591 2.608 1.00 0.24 O ATOM 390 CG2 THR A 25 7.140 -9.396 1.983 1.00 0.33 C ATOM 0 H THR A 25 4.842 -8.868 -0.304 1.00 0.17 H new ATOM 0 HA THR A 25 5.467 -11.460 0.946 1.00 0.21 H new ATOM 0 HB THR A 25 5.670 -10.469 3.103 1.00 0.26 H new ATOM 0 HG1 THR A 25 5.361 -8.160 3.386 1.00 0.24 H new ATOM 0 HG21 THR A 25 7.570 -8.912 2.860 1.00 0.33 H new ATOM 0 HG22 THR A 25 7.709 -10.296 1.750 1.00 0.33 H new ATOM 0 HG23 THR A 25 7.180 -8.712 1.135 1.00 0.33 H new ATOM 398 N LYS A 26 2.790 -10.203 0.220 1.00 0.13 N ATOM 399 CA LYS A 26 1.333 -10.242 0.274 1.00 0.12 C ATOM 400 C LYS A 26 0.811 -9.505 1.505 1.00 0.11 C ATOM 401 O LYS A 26 0.223 -10.112 2.402 1.00 0.15 O ATOM 402 CB LYS A 26 0.839 -11.692 0.275 1.00 0.17 C ATOM 403 CG LYS A 26 1.701 -12.634 -0.553 1.00 0.21 C ATOM 404 CD LYS A 26 1.634 -12.297 -2.034 1.00 0.46 C ATOM 405 CE LYS A 26 0.445 -12.967 -2.699 1.00 0.65 C ATOM 406 NZ LYS A 26 -0.279 -12.039 -3.611 1.00 1.29 N ATOM 0 H LYS A 26 3.167 -9.886 -0.673 1.00 0.13 H new ATOM 0 HA LYS A 26 0.948 -9.739 -0.613 1.00 0.12 H new ATOM 0 HB2 LYS A 26 0.805 -12.054 1.303 1.00 0.17 H new ATOM 0 HB3 LYS A 26 -0.182 -11.719 -0.106 1.00 0.17 H new ATOM 0 HG2 LYS A 26 2.735 -12.576 -0.212 1.00 0.21 H new ATOM 0 HG3 LYS A 26 1.371 -13.661 -0.398 1.00 0.21 H new ATOM 0 HD2 LYS A 26 1.563 -11.217 -2.160 1.00 0.46 H new ATOM 0 HD3 LYS A 26 2.554 -12.615 -2.524 1.00 0.46 H new ATOM 0 HE2 LYS A 26 0.786 -13.836 -3.262 1.00 0.65 H new ATOM 0 HE3 LYS A 26 -0.240 -13.332 -1.934 1.00 0.65 H new ATOM 0 HZ1 LYS A 26 -1.103 -12.525 -4.018 1.00 1.29 H new ATOM 0 HZ2 LYS A 26 -0.598 -11.206 -3.077 1.00 1.29 H new ATOM 0 HZ3 LYS A 26 0.358 -11.737 -4.376 1.00 1.29 H new ATOM 420 N THR A 27 1.037 -8.194 1.546 1.00 0.08 N ATOM 421 CA THR A 27 0.596 -7.380 2.677 1.00 0.10 C ATOM 422 C THR A 27 -0.372 -6.285 2.235 1.00 0.11 C ATOM 423 O THR A 27 0.030 -5.301 1.615 1.00 0.14 O ATOM 424 CB THR A 27 1.789 -6.736 3.407 1.00 0.13 C ATOM 425 OG1 THR A 27 2.750 -7.741 3.751 1.00 0.20 O ATOM 426 CG2 THR A 27 1.331 -6.017 4.668 1.00 0.12 C ATOM 0 H THR A 27 1.520 -7.674 0.813 1.00 0.08 H new ATOM 0 HA THR A 27 0.081 -8.053 3.363 1.00 0.10 H new ATOM 0 HB THR A 27 2.245 -6.007 2.737 1.00 0.13 H new ATOM 0 HG1 THR A 27 3.513 -7.687 3.139 1.00 0.20 H new ATOM 0 HG21 THR A 27 2.192 -5.571 5.165 1.00 0.12 H new ATOM 0 HG22 THR A 27 0.619 -5.235 4.403 1.00 0.12 H new ATOM 0 HG23 THR A 27 0.853 -6.730 5.340 1.00 0.12 H new ATOM 434 N SER A 28 -1.647 -6.455 2.575 1.00 0.10 N ATOM 435 CA SER A 28 -2.673 -5.482 2.212 1.00 0.13 C ATOM 436 C SER A 28 -3.023 -4.582 3.394 1.00 0.12 C ATOM 437 O SER A 28 -3.398 -5.062 4.463 1.00 0.19 O ATOM 438 CB SER A 28 -3.931 -6.198 1.717 1.00 0.16 C ATOM 439 OG SER A 28 -3.758 -7.605 1.737 1.00 1.05 O ATOM 0 H SER A 28 -1.994 -7.257 3.101 1.00 0.10 H new ATOM 0 HA SER A 28 -2.274 -4.859 1.412 1.00 0.13 H new ATOM 0 HB2 SER A 28 -4.780 -5.924 2.344 1.00 0.16 H new ATOM 0 HB3 SER A 28 -4.164 -5.871 0.704 1.00 0.16 H new ATOM 0 HG SER A 28 -4.576 -8.040 1.418 1.00 1.05 H new ATOM 445 N THR A 29 -2.911 -3.273 3.186 1.00 0.13 N ATOM 446 CA THR A 29 -3.222 -2.297 4.227 1.00 0.15 C ATOM 447 C THR A 29 -3.645 -0.970 3.605 1.00 0.17 C ATOM 448 O THR A 29 -3.414 -0.745 2.421 1.00 0.34 O ATOM 449 CB THR A 29 -2.011 -2.065 5.155 1.00 0.20 C ATOM 450 OG1 THR A 29 -2.425 -1.368 6.336 1.00 0.27 O ATOM 451 CG2 THR A 29 -0.919 -1.273 4.448 1.00 0.26 C ATOM 0 H THR A 29 -2.606 -2.862 2.303 1.00 0.13 H new ATOM 0 HA THR A 29 -4.044 -2.699 4.819 1.00 0.15 H new ATOM 0 HB THR A 29 -1.605 -3.039 5.429 1.00 0.20 H new ATOM 0 HG1 THR A 29 -1.651 -1.226 6.920 1.00 0.27 H new ATOM 0 HG21 THR A 29 -0.079 -1.125 5.127 1.00 0.26 H new ATOM 0 HG22 THR A 29 -0.583 -1.822 3.569 1.00 0.26 H new ATOM 0 HG23 THR A 29 -1.313 -0.304 4.142 1.00 0.26 H new ATOM 459 N TRP A 30 -4.265 -0.096 4.396 1.00 0.14 N ATOM 460 CA TRP A 30 -4.676 1.214 3.893 1.00 0.14 C ATOM 461 C TRP A 30 -3.716 2.299 4.373 1.00 0.14 C ATOM 462 O TRP A 30 -3.740 3.427 3.879 1.00 0.19 O ATOM 463 CB TRP A 30 -6.109 1.569 4.316 1.00 0.16 C ATOM 464 CG TRP A 30 -6.781 0.535 5.164 1.00 0.18 C ATOM 465 CD1 TRP A 30 -7.105 0.646 6.483 1.00 0.30 C ATOM 466 CD2 TRP A 30 -7.244 -0.751 4.742 1.00 0.23 C ATOM 467 NE1 TRP A 30 -7.725 -0.502 6.915 1.00 0.40 N ATOM 468 CE2 TRP A 30 -7.822 -1.376 5.863 1.00 0.36 C ATOM 469 CE3 TRP A 30 -7.212 -1.438 3.528 1.00 0.25 C ATOM 470 CZ2 TRP A 30 -8.367 -2.655 5.803 1.00 0.47 C ATOM 471 CZ3 TRP A 30 -7.753 -2.708 3.468 1.00 0.37 C ATOM 472 CH2 TRP A 30 -8.325 -3.305 4.600 1.00 0.46 C ATOM 0 H TRP A 30 -4.492 -0.267 5.376 1.00 0.14 H new ATOM 0 HA TRP A 30 -4.649 1.160 2.805 1.00 0.14 H new ATOM 0 HB2 TRP A 30 -6.090 2.512 4.862 1.00 0.16 H new ATOM 0 HB3 TRP A 30 -6.709 1.732 3.420 1.00 0.16 H new ATOM 0 HD1 TRP A 30 -6.904 1.510 7.099 1.00 0.30 H new ATOM 0 HE1 TRP A 30 -8.058 -0.675 7.863 1.00 0.40 H new ATOM 0 HE3 TRP A 30 -6.772 -0.985 2.651 1.00 0.25 H new ATOM 0 HZ2 TRP A 30 -8.807 -3.117 6.674 1.00 0.47 H new ATOM 0 HZ3 TRP A 30 -7.735 -3.250 2.534 1.00 0.37 H new ATOM 0 HH2 TRP A 30 -8.741 -4.298 4.521 1.00 0.46 H new ATOM 483 N THR A 31 -2.871 1.950 5.342 1.00 0.14 N ATOM 484 CA THR A 31 -1.903 2.894 5.891 1.00 0.19 C ATOM 485 C THR A 31 -0.618 2.903 5.071 1.00 0.15 C ATOM 486 O THR A 31 -0.218 1.880 4.513 1.00 0.15 O ATOM 487 CB THR A 31 -1.559 2.565 7.355 1.00 0.28 C ATOM 488 OG1 THR A 31 -2.724 2.080 8.035 1.00 0.32 O ATOM 489 CG2 THR A 31 -1.019 3.792 8.075 1.00 0.36 C ATOM 0 H THR A 31 -2.838 1.021 5.762 1.00 0.14 H new ATOM 0 HA THR A 31 -2.368 3.879 5.849 1.00 0.19 H new ATOM 0 HB THR A 31 -0.788 1.794 7.359 1.00 0.28 H new ATOM 0 HG1 THR A 31 -2.497 1.871 8.965 1.00 0.32 H new ATOM 0 HG21 THR A 31 -0.783 3.534 9.107 1.00 0.36 H new ATOM 0 HG22 THR A 31 -0.116 4.140 7.573 1.00 0.36 H new ATOM 0 HG23 THR A 31 -1.770 4.582 8.061 1.00 0.36 H new ATOM 497 N ASP A 32 0.020 4.066 5.005 1.00 0.19 N ATOM 498 CA ASP A 32 1.258 4.226 4.248 1.00 0.19 C ATOM 499 C ASP A 32 2.317 3.220 4.703 1.00 0.15 C ATOM 500 O ASP A 32 2.580 3.082 5.897 1.00 0.23 O ATOM 501 CB ASP A 32 1.794 5.649 4.401 1.00 0.25 C ATOM 502 CG ASP A 32 2.476 6.148 3.142 1.00 1.42 C ATOM 503 OD1 ASP A 32 3.618 5.718 2.875 1.00 2.10 O ATOM 504 OD2 ASP A 32 1.870 6.970 2.424 1.00 2.13 O ATOM 0 H ASP A 32 -0.301 4.916 5.469 1.00 0.19 H new ATOM 0 HA ASP A 32 1.035 4.038 3.198 1.00 0.19 H new ATOM 0 HB2 ASP A 32 0.972 6.318 4.656 1.00 0.25 H new ATOM 0 HB3 ASP A 32 2.500 5.681 5.231 1.00 0.25 H new ATOM 509 N PRO A 33 2.947 2.505 3.749 1.00 0.13 N ATOM 510 CA PRO A 33 3.970 1.502 4.060 1.00 0.16 C ATOM 511 C PRO A 33 5.251 2.119 4.602 1.00 0.15 C ATOM 512 O PRO A 33 5.980 1.489 5.370 1.00 0.24 O ATOM 513 CB PRO A 33 4.223 0.816 2.715 1.00 0.25 C ATOM 514 CG PRO A 33 3.807 1.807 1.688 1.00 0.27 C ATOM 515 CD PRO A 33 2.688 2.598 2.299 1.00 0.23 C ATOM 0 HA PRO A 33 3.640 0.819 4.843 1.00 0.16 H new ATOM 0 HB2 PRO A 33 5.273 0.548 2.601 1.00 0.25 H new ATOM 0 HB3 PRO A 33 3.648 -0.106 2.629 1.00 0.25 H new ATOM 0 HG2 PRO A 33 4.639 2.456 1.414 1.00 0.27 H new ATOM 0 HG3 PRO A 33 3.479 1.308 0.776 1.00 0.27 H new ATOM 0 HD2 PRO A 33 2.695 3.633 1.956 1.00 0.23 H new ATOM 0 HD3 PRO A 33 1.715 2.182 2.038 1.00 0.23 H new ATOM 523 N ARG A 34 5.517 3.354 4.205 1.00 0.22 N ATOM 524 CA ARG A 34 6.703 4.066 4.667 1.00 0.29 C ATOM 525 C ARG A 34 6.450 4.695 6.030 1.00 0.33 C ATOM 526 O ARG A 34 7.385 5.008 6.767 1.00 0.44 O ATOM 527 CB ARG A 34 7.098 5.149 3.663 1.00 0.36 C ATOM 528 CG ARG A 34 7.410 4.612 2.280 1.00 0.64 C ATOM 529 CD ARG A 34 8.819 4.982 1.845 1.00 0.87 C ATOM 530 NE ARG A 34 8.882 6.327 1.277 1.00 1.71 N ATOM 531 CZ ARG A 34 9.491 7.351 1.869 1.00 2.41 C ATOM 532 NH1 ARG A 34 10.087 7.186 3.043 1.00 2.67 N ATOM 533 NH2 ARG A 34 9.504 8.542 1.287 1.00 3.34 N ATOM 0 H ARG A 34 4.929 3.886 3.564 1.00 0.22 H new ATOM 0 HA ARG A 34 7.519 3.349 4.756 1.00 0.29 H new ATOM 0 HB2 ARG A 34 6.288 5.875 3.587 1.00 0.36 H new ATOM 0 HB3 ARG A 34 7.970 5.682 4.041 1.00 0.36 H new ATOM 0 HG2 ARG A 34 7.299 3.528 2.276 1.00 0.64 H new ATOM 0 HG3 ARG A 34 6.691 5.008 1.563 1.00 0.64 H new ATOM 0 HD2 ARG A 34 9.491 4.918 2.701 1.00 0.87 H new ATOM 0 HD3 ARG A 34 9.172 4.261 1.108 1.00 0.87 H new ATOM 0 HE ARG A 34 8.434 6.490 0.375 1.00 1.71 H new ATOM 0 HH11 ARG A 34 10.079 6.272 3.495 1.00 2.67 H new ATOM 0 HH12 ARG A 34 10.553 7.974 3.494 1.00 2.67 H new ATOM 0 HH21 ARG A 34 9.047 8.674 0.385 1.00 3.34 H new ATOM 0 HH22 ARG A 34 9.971 9.327 1.741 1.00 3.34 H new