USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 235 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 NoAdj-H: A 50 HIS HE2 : A 50 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ -167:sc= -0.013 (180deg=-0.193) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 155:sc= 1.26 (180deg=1.06) USER MOD Single : A 36 HIS : no HE2:sc= 1.11 K(o=1.1,f=-3.5!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 160:sc= 1.37 (180deg=0.372) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= 0.902 K(o=0.9,f=-5.8!) USER MOD Single : A 48 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00171) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -10.918 1.850 0.550 1.00 6.87 N ATOM 2 CA LYS A 30 -11.346 2.513 1.803 1.00 6.05 C ATOM 3 C LYS A 30 -10.426 2.117 2.954 1.00 5.43 C ATOM 4 O LYS A 30 -9.344 1.574 2.724 1.00 5.79 O ATOM 5 CB LYS A 30 -12.801 2.160 2.148 1.00 6.42 C ATOM 6 CG LYS A 30 -13.059 0.673 2.373 1.00 6.80 C ATOM 7 CD LYS A 30 -13.496 -0.032 1.098 1.00 7.46 C ATOM 8 CE LYS A 30 -14.848 0.476 0.612 1.00 8.19 C ATOM 9 NZ LYS A 30 -15.940 0.184 1.580 1.00 8.70 N ATOM 0 HA LYS A 30 -11.283 3.590 1.650 1.00 6.05 H new ATOM 0 HB2 LYS A 30 -13.090 2.705 3.047 1.00 6.42 H new ATOM 0 HB3 LYS A 30 -13.446 2.509 1.342 1.00 6.42 H new ATOM 0 HG2 LYS A 30 -12.153 0.202 2.755 1.00 6.80 H new ATOM 0 HG3 LYS A 30 -13.828 0.550 3.136 1.00 6.80 H new ATOM 0 HD2 LYS A 30 -12.748 0.123 0.321 1.00 7.46 H new ATOM 0 HD3 LYS A 30 -13.553 -1.106 1.276 1.00 7.46 H new ATOM 0 HE2 LYS A 30 -14.791 1.552 0.445 1.00 8.19 H new ATOM 0 HE3 LYS A 30 -15.083 0.016 -0.348 1.00 8.19 H new ATOM 0 HZ1 LYS A 30 -16.861 0.343 1.123 1.00 8.70 H new ATOM 0 HZ2 LYS A 30 -15.874 -0.807 1.890 1.00 8.70 H new ATOM 0 HZ3 LYS A 30 -15.850 0.811 2.405 1.00 8.70 H new ATOM 23 N GLU A 31 -10.859 2.417 4.184 1.00 4.89 N ATOM 24 CA GLU A 31 -10.155 2.025 5.404 1.00 4.69 C ATOM 25 C GLU A 31 -8.907 2.875 5.640 1.00 4.24 C ATOM 26 O GLU A 31 -8.898 3.741 6.517 1.00 4.32 O ATOM 27 CB GLU A 31 -9.806 0.533 5.371 1.00 4.93 C ATOM 28 CG GLU A 31 -9.135 0.027 6.636 1.00 5.36 C ATOM 29 CD GLU A 31 -9.016 -1.479 6.654 1.00 5.66 C ATOM 30 OE1 GLU A 31 -8.055 -2.007 6.053 1.00 5.95 O ATOM 31 OE2 GLU A 31 -9.861 -2.142 7.287 1.00 5.90 O ATOM 0 H GLU A 31 -11.715 2.943 4.359 1.00 4.89 H new ATOM 0 HA GLU A 31 -10.828 2.203 6.243 1.00 4.69 H new ATOM 0 HB2 GLU A 31 -10.718 -0.039 5.202 1.00 4.93 H new ATOM 0 HB3 GLU A 31 -9.149 0.343 4.522 1.00 4.93 H new ATOM 0 HG2 GLU A 31 -8.142 0.469 6.721 1.00 5.36 H new ATOM 0 HG3 GLU A 31 -9.706 0.355 7.505 1.00 5.36 H new ATOM 38 N HIS A 32 -7.866 2.644 4.860 1.00 3.99 N ATOM 39 CA HIS A 32 -6.603 3.337 5.059 1.00 3.72 C ATOM 40 C HIS A 32 -5.847 3.448 3.744 1.00 3.28 C ATOM 41 O HIS A 32 -5.561 2.443 3.099 1.00 3.48 O ATOM 42 CB HIS A 32 -5.761 2.593 6.106 1.00 4.19 C ATOM 43 CG HIS A 32 -4.487 3.286 6.484 1.00 4.51 C ATOM 44 ND1 HIS A 32 -3.293 2.620 6.671 1.00 5.02 N ATOM 45 CD2 HIS A 32 -4.226 4.592 6.730 1.00 4.92 C ATOM 46 CE1 HIS A 32 -2.358 3.485 7.009 1.00 5.59 C ATOM 47 NE2 HIS A 32 -2.895 4.687 7.053 1.00 5.58 N ATOM 0 H HIS A 32 -7.869 1.983 4.083 1.00 3.99 H new ATOM 0 HA HIS A 32 -6.804 4.345 5.422 1.00 3.72 H new ATOM 0 HB2 HIS A 32 -6.363 2.451 7.004 1.00 4.19 H new ATOM 0 HB3 HIS A 32 -5.521 1.601 5.723 1.00 4.19 H new ATOM 0 HD2 HIS A 32 -4.933 5.407 6.681 1.00 4.92 H new ATOM 0 HE1 HIS A 32 -1.325 3.248 7.215 1.00 5.59 H new ATOM 0 HE2 HIS A 32 -2.402 5.548 7.289 1.00 5.58 H new ATOM 56 N LYS A 33 -5.541 4.672 3.346 1.00 2.89 N ATOM 57 CA LYS A 33 -4.766 4.912 2.140 1.00 2.52 C ATOM 58 C LYS A 33 -3.361 5.371 2.517 1.00 1.99 C ATOM 59 O LYS A 33 -3.120 5.783 3.654 1.00 2.02 O ATOM 60 CB LYS A 33 -5.444 5.983 1.278 1.00 2.75 C ATOM 61 CG LYS A 33 -4.847 6.111 -0.117 1.00 3.08 C ATOM 62 CD LYS A 33 -5.176 7.448 -0.759 1.00 3.49 C ATOM 63 CE LYS A 33 -6.670 7.634 -0.950 1.00 3.96 C ATOM 64 NZ LYS A 33 -6.979 8.956 -1.547 1.00 4.45 N ATOM 0 H LYS A 33 -5.819 5.518 3.843 1.00 2.89 H new ATOM 0 HA LYS A 33 -4.706 3.986 1.569 1.00 2.52 H new ATOM 0 HB2 LYS A 33 -6.505 5.749 1.190 1.00 2.75 H new ATOM 0 HB3 LYS A 33 -5.371 6.945 1.785 1.00 2.75 H new ATOM 0 HG2 LYS A 33 -3.765 5.993 -0.060 1.00 3.08 H new ATOM 0 HG3 LYS A 33 -5.223 5.305 -0.747 1.00 3.08 H new ATOM 0 HD2 LYS A 33 -4.787 8.254 -0.137 1.00 3.49 H new ATOM 0 HD3 LYS A 33 -4.675 7.520 -1.725 1.00 3.49 H new ATOM 0 HE2 LYS A 33 -7.057 6.843 -1.593 1.00 3.96 H new ATOM 0 HE3 LYS A 33 -7.176 7.540 0.011 1.00 3.96 H new ATOM 0 HZ1 LYS A 33 -7.890 8.907 -2.046 1.00 4.45 H new ATOM 0 HZ2 LYS A 33 -7.034 9.672 -0.795 1.00 4.45 H new ATOM 0 HZ3 LYS A 33 -6.230 9.217 -2.220 1.00 4.45 H new ATOM 78 N CYS A 34 -2.441 5.284 1.569 1.00 1.69 N ATOM 79 CA CYS A 34 -1.097 5.797 1.754 1.00 1.29 C ATOM 80 C CYS A 34 -1.086 7.292 1.463 1.00 1.25 C ATOM 81 O CYS A 34 -1.402 7.714 0.351 1.00 1.64 O ATOM 82 CB CYS A 34 -0.125 5.073 0.824 1.00 1.30 C ATOM 83 SG CYS A 34 1.614 5.515 1.061 1.00 1.39 S ATOM 0 H CYS A 34 -2.605 4.859 0.657 1.00 1.69 H new ATOM 0 HA CYS A 34 -0.783 5.626 2.784 1.00 1.29 H new ATOM 0 HB2 CYS A 34 -0.236 3.998 0.969 1.00 1.30 H new ATOM 0 HB3 CYS A 34 -0.403 5.286 -0.208 1.00 1.30 H new ATOM 88 N PRO A 35 -0.727 8.106 2.462 1.00 1.27 N ATOM 89 CA PRO A 35 -0.740 9.570 2.347 1.00 1.57 C ATOM 90 C PRO A 35 0.213 10.083 1.272 1.00 1.54 C ATOM 91 O PRO A 35 0.027 11.172 0.731 1.00 1.89 O ATOM 92 CB PRO A 35 -0.288 10.050 3.732 1.00 2.10 C ATOM 93 CG PRO A 35 -0.489 8.888 4.639 1.00 2.23 C ATOM 94 CD PRO A 35 -0.281 7.666 3.794 1.00 1.55 C ATOM 0 HA PRO A 35 -1.723 9.938 2.054 1.00 1.57 H new ATOM 0 HB2 PRO A 35 0.757 10.361 3.718 1.00 2.10 H new ATOM 0 HB3 PRO A 35 -0.872 10.910 4.060 1.00 2.10 H new ATOM 0 HG2 PRO A 35 0.217 8.914 5.469 1.00 2.23 H new ATOM 0 HG3 PRO A 35 -1.490 8.898 5.071 1.00 2.23 H new ATOM 0 HD2 PRO A 35 0.763 7.353 3.787 1.00 1.55 H new ATOM 0 HD3 PRO A 35 -0.865 6.820 4.156 1.00 1.55 H new ATOM 102 N HIS A 36 1.223 9.286 0.953 1.00 1.67 N ATOM 103 CA HIS A 36 2.246 9.699 0.003 1.00 2.05 C ATOM 104 C HIS A 36 1.876 9.297 -1.423 1.00 1.57 C ATOM 105 O HIS A 36 2.279 9.953 -2.381 1.00 1.95 O ATOM 106 CB HIS A 36 3.600 9.088 0.382 1.00 2.81 C ATOM 107 CG HIS A 36 4.738 9.552 -0.476 1.00 3.37 C ATOM 108 ND1 HIS A 36 5.128 8.901 -1.628 1.00 3.96 N ATOM 109 CD2 HIS A 36 5.578 10.604 -0.342 1.00 3.98 C ATOM 110 CE1 HIS A 36 6.157 9.532 -2.160 1.00 4.68 C ATOM 111 NE2 HIS A 36 6.446 10.567 -1.400 1.00 4.73 N ATOM 0 H HIS A 36 1.356 8.351 1.338 1.00 1.67 H new ATOM 0 HA HIS A 36 2.317 10.786 0.042 1.00 2.05 H new ATOM 0 HB2 HIS A 36 3.819 9.332 1.422 1.00 2.81 H new ATOM 0 HB3 HIS A 36 3.528 8.002 0.317 1.00 2.81 H new ATOM 0 HD1 HIS A 36 4.689 8.063 -2.009 1.00 3.96 H new ATOM 0 HD2 HIS A 36 5.566 11.336 0.452 1.00 3.98 H new ATOM 0 HE1 HIS A 36 6.674 9.248 -3.065 1.00 4.68 H new ATOM 120 N CYS A 37 1.109 8.226 -1.569 1.00 0.99 N ATOM 121 CA CYS A 37 0.824 7.696 -2.894 1.00 0.65 C ATOM 122 C CYS A 37 -0.633 7.284 -3.016 1.00 0.71 C ATOM 123 O CYS A 37 -1.122 6.473 -2.231 1.00 1.17 O ATOM 124 CB CYS A 37 1.712 6.489 -3.189 1.00 0.87 C ATOM 125 SG CYS A 37 3.188 6.385 -2.156 1.00 1.15 S ATOM 0 H CYS A 37 0.679 7.714 -0.799 1.00 0.99 H new ATOM 0 HA CYS A 37 1.030 8.486 -3.616 1.00 0.65 H new ATOM 0 HB2 CYS A 37 1.125 5.580 -3.057 1.00 0.87 H new ATOM 0 HB3 CYS A 37 2.016 6.523 -4.235 1.00 0.87 H new ATOM 130 N ASP A 38 -1.309 7.826 -4.018 1.00 0.86 N ATOM 131 CA ASP A 38 -2.708 7.496 -4.276 1.00 1.39 C ATOM 132 C ASP A 38 -2.784 6.305 -5.236 1.00 1.35 C ATOM 133 O ASP A 38 -3.802 6.056 -5.880 1.00 1.67 O ATOM 134 CB ASP A 38 -3.425 8.719 -4.862 1.00 1.93 C ATOM 135 CG ASP A 38 -4.936 8.627 -4.784 1.00 2.68 C ATOM 136 OD1 ASP A 38 -5.507 8.996 -3.740 1.00 3.24 O ATOM 137 OD2 ASP A 38 -5.561 8.146 -5.752 1.00 3.17 O ATOM 0 H ASP A 38 -0.911 8.501 -4.671 1.00 0.86 H new ATOM 0 HA ASP A 38 -3.202 7.221 -3.344 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -3.095 9.613 -4.332 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -3.129 8.839 -5.904 1.00 1.93 H new ATOM 142 N LYS A 39 -1.679 5.576 -5.318 1.00 1.12 N ATOM 143 CA LYS A 39 -1.556 4.423 -6.202 1.00 1.22 C ATOM 144 C LYS A 39 -2.255 3.200 -5.617 1.00 1.24 C ATOM 145 O LYS A 39 -2.105 2.892 -4.431 1.00 1.35 O ATOM 146 CB LYS A 39 -0.074 4.117 -6.448 1.00 1.34 C ATOM 147 CG LYS A 39 0.181 2.802 -7.167 1.00 1.42 C ATOM 148 CD LYS A 39 1.660 2.612 -7.474 1.00 1.58 C ATOM 149 CE LYS A 39 2.144 3.621 -8.501 1.00 2.13 C ATOM 150 NZ LYS A 39 3.584 3.447 -8.821 1.00 2.64 N ATOM 0 H LYS A 39 -0.839 5.768 -4.772 1.00 1.12 H new ATOM 0 HA LYS A 39 -2.040 4.663 -7.149 1.00 1.22 H new ATOM 0 HB2 LYS A 39 0.360 4.928 -7.033 1.00 1.34 H new ATOM 0 HB3 LYS A 39 0.446 4.101 -5.490 1.00 1.34 H new ATOM 0 HG2 LYS A 39 -0.173 1.975 -6.552 1.00 1.42 H new ATOM 0 HG3 LYS A 39 -0.391 2.777 -8.095 1.00 1.42 H new ATOM 0 HD2 LYS A 39 2.240 2.716 -6.557 1.00 1.58 H new ATOM 0 HD3 LYS A 39 1.830 1.601 -7.846 1.00 1.58 H new ATOM 0 HE2 LYS A 39 1.556 3.520 -9.413 1.00 2.13 H new ATOM 0 HE3 LYS A 39 1.976 4.630 -8.124 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 3.871 4.156 -9.525 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 4.149 3.569 -7.956 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 3.741 2.494 -9.205 1.00 2.64 H new ATOM 164 N LYS A 40 -3.016 2.508 -6.455 1.00 1.35 N ATOM 165 CA LYS A 40 -3.719 1.299 -6.040 1.00 1.51 C ATOM 166 C LYS A 40 -2.976 0.060 -6.521 1.00 1.39 C ATOM 167 O LYS A 40 -2.162 0.128 -7.445 1.00 1.52 O ATOM 168 CB LYS A 40 -5.149 1.259 -6.602 1.00 1.95 C ATOM 169 CG LYS A 40 -6.064 2.382 -6.129 1.00 2.36 C ATOM 170 CD LYS A 40 -5.755 3.693 -6.831 1.00 2.82 C ATOM 171 CE LYS A 40 -6.778 4.765 -6.502 1.00 3.15 C ATOM 172 NZ LYS A 40 -6.425 6.070 -7.116 1.00 3.47 N ATOM 0 H LYS A 40 -3.163 2.764 -7.431 1.00 1.35 H new ATOM 0 HA LYS A 40 -3.763 1.311 -4.951 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -5.095 1.290 -7.690 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -5.602 0.305 -6.332 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -7.103 2.107 -6.313 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -5.954 2.511 -5.052 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -4.763 4.036 -6.539 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -5.732 3.531 -7.909 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -7.760 4.451 -6.855 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -6.850 4.880 -5.420 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -7.273 6.670 -7.167 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -5.701 6.542 -6.537 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -6.054 5.913 -8.075 1.00 3.47 H new ATOM 186 N PHE A 41 -3.270 -1.063 -5.893 1.00 1.36 N ATOM 187 CA PHE A 41 -2.718 -2.349 -6.289 1.00 1.38 C ATOM 188 C PHE A 41 -3.846 -3.362 -6.437 1.00 1.23 C ATOM 189 O PHE A 41 -5.001 -2.980 -6.626 1.00 1.33 O ATOM 190 CB PHE A 41 -1.695 -2.838 -5.258 1.00 1.59 C ATOM 191 CG PHE A 41 -0.431 -2.026 -5.224 1.00 1.50 C ATOM 192 CD1 PHE A 41 0.612 -2.314 -6.091 1.00 1.78 C ATOM 193 CD2 PHE A 41 -0.281 -0.979 -4.328 1.00 1.77 C ATOM 194 CE1 PHE A 41 1.778 -1.575 -6.067 1.00 2.12 C ATOM 195 CE2 PHE A 41 0.885 -0.236 -4.299 1.00 2.08 C ATOM 196 CZ PHE A 41 1.915 -0.535 -5.168 1.00 2.17 C ATOM 0 H PHE A 41 -3.900 -1.111 -5.092 1.00 1.36 H new ATOM 0 HA PHE A 41 -2.208 -2.236 -7.245 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -2.153 -2.821 -4.269 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -1.443 -3.876 -5.475 1.00 1.59 H new ATOM 0 HD1 PHE A 41 0.511 -3.127 -6.794 1.00 1.78 H new ATOM 0 HD2 PHE A 41 -1.083 -0.741 -3.645 1.00 1.77 H new ATOM 0 HE1 PHE A 41 2.581 -1.809 -6.750 1.00 2.12 H new ATOM 0 HE2 PHE A 41 0.990 0.578 -3.597 1.00 2.08 H new ATOM 0 HZ PHE A 41 2.827 0.043 -5.145 1.00 2.17 H new ATOM 206 N ASN A 42 -3.518 -4.641 -6.350 1.00 1.22 N ATOM 207 CA ASN A 42 -4.521 -5.695 -6.469 1.00 1.27 C ATOM 208 C ASN A 42 -5.511 -5.643 -5.307 1.00 1.10 C ATOM 209 O ASN A 42 -5.192 -5.120 -4.243 1.00 0.82 O ATOM 210 CB ASN A 42 -3.844 -7.066 -6.533 1.00 1.38 C ATOM 211 CG ASN A 42 -3.010 -7.241 -7.786 1.00 1.96 C ATOM 212 OD1 ASN A 42 -1.831 -6.887 -7.816 1.00 2.62 O ATOM 213 ND2 ASN A 42 -3.613 -7.791 -8.827 1.00 2.54 N ATOM 0 H ASN A 42 -2.567 -4.977 -6.198 1.00 1.22 H new ATOM 0 HA ASN A 42 -5.076 -5.534 -7.393 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -3.209 -7.196 -5.656 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -4.605 -7.846 -6.494 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -3.099 -7.936 -9.696 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -4.592 -8.070 -8.761 1.00 2.54 H new ATOM 220 N GLN A 43 -6.702 -6.191 -5.521 1.00 1.58 N ATOM 221 CA GLN A 43 -7.805 -6.103 -4.558 1.00 1.83 C ATOM 222 C GLN A 43 -7.377 -6.423 -3.118 1.00 1.49 C ATOM 223 O GLN A 43 -7.661 -5.651 -2.197 1.00 1.67 O ATOM 224 CB GLN A 43 -8.951 -7.024 -4.997 1.00 2.54 C ATOM 225 CG GLN A 43 -8.518 -8.457 -5.263 1.00 3.27 C ATOM 226 CD GLN A 43 -9.622 -9.311 -5.851 1.00 3.84 C ATOM 227 OE1 GLN A 43 -9.772 -9.399 -7.069 1.00 4.35 O ATOM 228 NE2 GLN A 43 -10.398 -9.946 -4.993 1.00 4.23 N ATOM 0 H GLN A 43 -6.935 -6.711 -6.367 1.00 1.58 H new ATOM 0 HA GLN A 43 -8.143 -5.067 -4.552 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -9.721 -7.024 -4.225 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -9.406 -6.618 -5.901 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -7.668 -8.453 -5.945 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -8.177 -8.906 -4.330 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -10.239 -9.846 -3.990 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -11.157 -10.537 -5.332 1.00 4.23 H new ATOM 237 N VAL A 44 -6.688 -7.542 -2.923 1.00 1.21 N ATOM 238 CA VAL A 44 -6.298 -7.969 -1.581 1.00 1.03 C ATOM 239 C VAL A 44 -4.927 -7.410 -1.204 1.00 0.76 C ATOM 240 O VAL A 44 -4.677 -7.067 -0.048 1.00 0.82 O ATOM 241 CB VAL A 44 -6.272 -9.513 -1.470 1.00 1.23 C ATOM 242 CG1 VAL A 44 -5.937 -9.958 -0.055 1.00 1.48 C ATOM 243 CG2 VAL A 44 -7.602 -10.106 -1.913 1.00 1.81 C ATOM 0 H VAL A 44 -6.389 -8.168 -3.671 1.00 1.21 H new ATOM 0 HA VAL A 44 -7.044 -7.578 -0.889 1.00 1.03 H new ATOM 0 HB VAL A 44 -5.489 -9.881 -2.133 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -5.926 -11.047 -0.009 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -4.956 -9.573 0.225 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -6.688 -9.573 0.635 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -7.563 -11.192 -1.827 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -8.401 -9.721 -1.280 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -7.796 -9.831 -2.950 1.00 1.81 H new ATOM 253 N GLY A 45 -4.056 -7.290 -2.194 1.00 0.72 N ATOM 254 CA GLY A 45 -2.683 -6.879 -1.952 1.00 0.88 C ATOM 255 C GLY A 45 -2.517 -5.377 -1.780 1.00 0.98 C ATOM 256 O GLY A 45 -1.503 -4.928 -1.257 1.00 1.05 O ATOM 0 H GLY A 45 -4.276 -7.472 -3.173 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -2.315 -7.381 -1.057 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -2.061 -7.212 -2.783 1.00 0.88 H new ATOM 260 N ASN A 46 -3.527 -4.621 -2.208 1.00 1.16 N ATOM 261 CA ASN A 46 -3.463 -3.154 -2.323 1.00 1.54 C ATOM 262 C ASN A 46 -2.699 -2.479 -1.182 1.00 1.33 C ATOM 263 O ASN A 46 -1.637 -1.903 -1.401 1.00 1.31 O ATOM 264 CB ASN A 46 -4.883 -2.581 -2.395 1.00 2.04 C ATOM 265 CG ASN A 46 -4.905 -1.073 -2.569 1.00 2.90 C ATOM 266 OD1 ASN A 46 -4.842 -0.568 -3.686 1.00 3.26 O ATOM 267 ND2 ASN A 46 -5.018 -0.343 -1.469 1.00 3.74 N ATOM 0 H ASN A 46 -4.427 -5.010 -2.490 1.00 1.16 H new ATOM 0 HA ASN A 46 -2.909 -2.941 -3.237 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -5.415 -3.045 -3.226 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -5.422 -2.844 -1.485 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -5.055 0.674 -1.534 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -5.068 -0.798 -0.558 1.00 3.74 H new ATOM 274 N LEU A 47 -3.223 -2.559 0.032 1.00 1.27 N ATOM 275 CA LEU A 47 -2.646 -1.825 1.151 1.00 1.23 C ATOM 276 C LEU A 47 -1.524 -2.622 1.807 1.00 0.93 C ATOM 277 O LEU A 47 -0.504 -2.066 2.214 1.00 0.89 O ATOM 278 CB LEU A 47 -3.733 -1.492 2.177 1.00 1.43 C ATOM 279 CG LEU A 47 -3.271 -0.666 3.380 1.00 1.47 C ATOM 280 CD1 LEU A 47 -2.729 0.685 2.933 1.00 1.64 C ATOM 281 CD2 LEU A 47 -4.416 -0.492 4.369 1.00 1.72 C ATOM 0 H LEU A 47 -4.041 -3.120 0.268 1.00 1.27 H new ATOM 0 HA LEU A 47 -2.221 -0.896 0.769 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -4.532 -0.950 1.671 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -4.162 -2.425 2.542 1.00 1.43 H new ATOM 0 HG LEU A 47 -2.463 -1.201 3.878 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -2.407 1.254 3.805 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -1.881 0.534 2.265 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -3.510 1.235 2.409 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -4.075 0.097 5.220 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -5.244 0.022 3.880 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -4.750 -1.470 4.715 1.00 1.72 H new ATOM 293 N LYS A 48 -1.715 -3.930 1.880 1.00 0.78 N ATOM 294 CA LYS A 48 -0.772 -4.818 2.550 1.00 0.59 C ATOM 295 C LYS A 48 0.597 -4.793 1.863 1.00 0.52 C ATOM 296 O LYS A 48 1.635 -4.682 2.525 1.00 0.49 O ATOM 297 CB LYS A 48 -1.349 -6.235 2.571 1.00 0.61 C ATOM 298 CG LYS A 48 -0.619 -7.202 3.487 1.00 1.23 C ATOM 299 CD LYS A 48 -1.433 -8.470 3.686 1.00 1.75 C ATOM 300 CE LYS A 48 -0.750 -9.439 4.636 1.00 2.36 C ATOM 301 NZ LYS A 48 0.469 -10.045 4.042 1.00 2.79 N ATOM 0 H LYS A 48 -2.523 -4.406 1.479 1.00 0.78 H new ATOM 0 HA LYS A 48 -0.623 -4.474 3.573 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -2.394 -6.183 2.878 1.00 0.61 H new ATOM 0 HB3 LYS A 48 -1.334 -6.634 1.557 1.00 0.61 H new ATOM 0 HG2 LYS A 48 0.353 -7.451 3.061 1.00 1.23 H new ATOM 0 HG3 LYS A 48 -0.433 -6.728 4.451 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -2.417 -8.212 4.077 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -1.590 -8.956 2.723 1.00 1.75 H new ATOM 0 HE2 LYS A 48 -0.483 -8.916 5.554 1.00 2.36 H new ATOM 0 HE3 LYS A 48 -1.449 -10.229 4.911 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 0.891 -10.711 4.720 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 0.215 -10.552 3.170 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 1.156 -9.296 3.819 1.00 2.79 H new ATOM 315 N ALA A 49 0.593 -4.865 0.536 1.00 0.63 N ATOM 316 CA ALA A 49 1.832 -4.839 -0.235 1.00 0.71 C ATOM 317 C ALA A 49 2.355 -3.412 -0.350 1.00 0.73 C ATOM 318 O ALA A 49 3.557 -3.188 -0.482 1.00 0.74 O ATOM 319 CB ALA A 49 1.619 -5.440 -1.617 1.00 0.91 C ATOM 0 H ALA A 49 -0.253 -4.942 -0.028 1.00 0.63 H new ATOM 0 HA ALA A 49 2.575 -5.441 0.289 1.00 0.71 H new ATOM 0 HB1 ALA A 49 2.555 -5.411 -2.175 1.00 0.91 H new ATOM 0 HB2 ALA A 49 1.288 -6.474 -1.517 1.00 0.91 H new ATOM 0 HB3 ALA A 49 0.861 -4.867 -2.150 1.00 0.91 H new ATOM 325 N HIS A 50 1.442 -2.450 -0.288 1.00 0.79 N ATOM 326 CA HIS A 50 1.804 -1.039 -0.341 1.00 0.87 C ATOM 327 C HIS A 50 2.718 -0.697 0.835 1.00 0.71 C ATOM 328 O HIS A 50 3.757 -0.049 0.675 1.00 0.67 O ATOM 329 CB HIS A 50 0.537 -0.183 -0.288 1.00 1.09 C ATOM 330 CG HIS A 50 0.708 1.208 -0.807 1.00 1.12 C ATOM 331 ND1 HIS A 50 -0.002 1.722 -1.871 1.00 1.44 N ATOM 332 CD2 HIS A 50 1.518 2.203 -0.382 1.00 1.04 C ATOM 333 CE1 HIS A 50 0.388 2.985 -2.057 1.00 1.39 C ATOM 334 NE2 HIS A 50 1.314 3.331 -1.175 1.00 1.12 N ATOM 0 H HIS A 50 0.441 -2.623 -0.201 1.00 0.79 H new ATOM 0 HA HIS A 50 2.334 -0.835 -1.272 1.00 0.87 H new ATOM 0 HB2 HIS A 50 -0.245 -0.678 -0.863 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.191 -0.132 0.744 1.00 1.09 H new ATOM 0 HD1 HIS A 50 -0.703 1.224 -2.420 1.00 1.44 H new ATOM 0 HD2 HIS A 50 2.213 2.135 0.442 1.00 1.04 H new ATOM 0 HE1 HIS A 50 0.000 3.638 -2.825 1.00 1.39 H new ATOM 342 N LEU A 51 2.328 -1.160 2.018 1.00 0.67 N ATOM 343 CA LEU A 51 3.124 -0.954 3.217 1.00 0.63 C ATOM 344 C LEU A 51 4.439 -1.717 3.115 1.00 0.48 C ATOM 345 O LEU A 51 5.464 -1.271 3.624 1.00 0.52 O ATOM 346 CB LEU A 51 2.353 -1.408 4.459 1.00 0.72 C ATOM 347 CG LEU A 51 1.029 -0.678 4.706 1.00 1.02 C ATOM 348 CD1 LEU A 51 0.326 -1.254 5.926 1.00 1.39 C ATOM 349 CD2 LEU A 51 1.268 0.817 4.886 1.00 1.18 C ATOM 0 H LEU A 51 1.464 -1.681 2.170 1.00 0.67 H new ATOM 0 HA LEU A 51 3.337 0.111 3.308 1.00 0.63 H new ATOM 0 HB2 LEU A 51 2.150 -2.475 4.372 1.00 0.72 H new ATOM 0 HB3 LEU A 51 2.991 -1.275 5.332 1.00 0.72 H new ATOM 0 HG LEU A 51 0.388 -0.822 3.836 1.00 1.02 H new ATOM 0 HD11 LEU A 51 -0.613 -0.725 6.088 1.00 1.39 H new ATOM 0 HD12 LEU A 51 0.123 -2.312 5.763 1.00 1.39 H new ATOM 0 HD13 LEU A 51 0.964 -1.138 6.802 1.00 1.39 H new ATOM 0 HD21 LEU A 51 0.316 1.319 5.060 1.00 1.18 H new ATOM 0 HD22 LEU A 51 1.926 0.980 5.739 1.00 1.18 H new ATOM 0 HD23 LEU A 51 1.733 1.222 3.987 1.00 1.18 H new ATOM 361 N LYS A 52 4.405 -2.855 2.431 1.00 0.42 N ATOM 362 CA LYS A 52 5.586 -3.690 2.271 1.00 0.43 C ATOM 363 C LYS A 52 6.658 -2.967 1.455 1.00 0.46 C ATOM 364 O LYS A 52 7.825 -2.955 1.836 1.00 0.56 O ATOM 365 CB LYS A 52 5.204 -5.024 1.614 1.00 0.55 C ATOM 366 CG LYS A 52 6.356 -6.017 1.474 1.00 1.02 C ATOM 367 CD LYS A 52 7.140 -5.812 0.186 1.00 1.66 C ATOM 368 CE LYS A 52 8.273 -6.815 0.061 1.00 2.14 C ATOM 369 NZ LYS A 52 8.993 -6.689 -1.235 1.00 2.82 N ATOM 0 H LYS A 52 3.568 -3.220 1.977 1.00 0.42 H new ATOM 0 HA LYS A 52 6.002 -3.896 3.257 1.00 0.43 H new ATOM 0 HB2 LYS A 52 4.411 -5.488 2.200 1.00 0.55 H new ATOM 0 HB3 LYS A 52 4.793 -4.822 0.625 1.00 0.55 H new ATOM 0 HG2 LYS A 52 7.028 -5.914 2.326 1.00 1.02 H new ATOM 0 HG3 LYS A 52 5.962 -7.033 1.500 1.00 1.02 H new ATOM 0 HD2 LYS A 52 6.470 -5.909 -0.669 1.00 1.66 H new ATOM 0 HD3 LYS A 52 7.544 -4.800 0.161 1.00 1.66 H new ATOM 0 HE2 LYS A 52 8.976 -6.671 0.881 1.00 2.14 H new ATOM 0 HE3 LYS A 52 7.874 -7.825 0.157 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 9.758 -7.393 -1.277 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 8.329 -6.852 -2.018 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 9.396 -5.734 -1.317 1.00 2.82 H new ATOM 383 N ILE A 53 6.260 -2.346 0.348 1.00 0.49 N ATOM 384 CA ILE A 53 7.221 -1.680 -0.532 1.00 0.58 C ATOM 385 C ILE A 53 7.740 -0.380 0.085 1.00 0.56 C ATOM 386 O ILE A 53 8.719 0.200 -0.387 1.00 0.66 O ATOM 387 CB ILE A 53 6.631 -1.421 -1.946 1.00 0.74 C ATOM 388 CG1 ILE A 53 5.451 -0.442 -1.908 1.00 1.49 C ATOM 389 CG2 ILE A 53 6.196 -2.732 -2.582 1.00 1.56 C ATOM 390 CD1 ILE A 53 5.847 1.000 -2.146 1.00 2.10 C ATOM 0 H ILE A 53 5.289 -2.289 0.039 1.00 0.49 H new ATOM 0 HA ILE A 53 8.065 -2.360 -0.647 1.00 0.58 H new ATOM 0 HB ILE A 53 7.418 -0.966 -2.548 1.00 0.74 H new ATOM 0 HG12 ILE A 53 4.721 -0.738 -2.661 1.00 1.49 H new ATOM 0 HG13 ILE A 53 4.958 -0.519 -0.939 1.00 1.49 H new ATOM 0 HG21 ILE A 53 5.784 -2.537 -3.572 1.00 1.56 H new ATOM 0 HG22 ILE A 53 7.056 -3.396 -2.671 1.00 1.56 H new ATOM 0 HG23 ILE A 53 5.436 -3.204 -1.960 1.00 1.56 H new ATOM 0 HD11 ILE A 53 4.960 1.632 -2.104 1.00 2.10 H new ATOM 0 HD12 ILE A 53 6.554 1.315 -1.378 1.00 2.10 H new ATOM 0 HD13 ILE A 53 6.313 1.092 -3.127 1.00 2.10 H new ATOM 402 N HIS A 54 7.082 0.076 1.145 1.00 0.54 N ATOM 403 CA HIS A 54 7.575 1.222 1.903 1.00 0.63 C ATOM 404 C HIS A 54 8.564 0.781 2.975 1.00 0.66 C ATOM 405 O HIS A 54 9.252 1.604 3.581 1.00 0.80 O ATOM 406 CB HIS A 54 6.423 2.001 2.537 1.00 0.75 C ATOM 407 CG HIS A 54 5.819 3.015 1.620 1.00 0.92 C ATOM 408 ND1 HIS A 54 6.204 4.341 1.583 1.00 1.31 N ATOM 409 CD2 HIS A 54 4.862 2.876 0.673 1.00 0.94 C ATOM 410 CE1 HIS A 54 5.480 4.952 0.634 1.00 1.44 C ATOM 411 NE2 HIS A 54 4.663 4.104 0.056 1.00 1.21 N ATOM 0 H HIS A 54 6.213 -0.326 1.497 1.00 0.54 H new ATOM 0 HA HIS A 54 8.091 1.881 1.204 1.00 0.63 H new ATOM 0 HB2 HIS A 54 5.650 1.300 2.852 1.00 0.75 H new ATOM 0 HB3 HIS A 54 6.784 2.503 3.435 1.00 0.75 H new ATOM 0 HD1 HIS A 54 6.913 4.778 2.172 1.00 1.31 H new ATOM 0 HD2 HIS A 54 4.339 1.961 0.436 1.00 0.94 H new ATOM 0 HE1 HIS A 54 5.559 5.999 0.380 1.00 1.44 H new ATOM 419 N ILE A 55 8.633 -0.520 3.200 1.00 0.63 N ATOM 420 CA ILE A 55 9.546 -1.085 4.182 1.00 0.78 C ATOM 421 C ILE A 55 10.727 -1.750 3.482 1.00 0.81 C ATOM 422 O ILE A 55 11.884 -1.508 3.821 1.00 1.03 O ATOM 423 CB ILE A 55 8.822 -2.106 5.088 1.00 0.86 C ATOM 424 CG1 ILE A 55 7.694 -1.410 5.856 1.00 1.20 C ATOM 425 CG2 ILE A 55 9.803 -2.763 6.050 1.00 1.81 C ATOM 426 CD1 ILE A 55 6.812 -2.355 6.640 1.00 1.40 C ATOM 0 H ILE A 55 8.063 -1.211 2.712 1.00 0.63 H new ATOM 0 HA ILE A 55 9.915 -0.273 4.809 1.00 0.78 H new ATOM 0 HB ILE A 55 8.391 -2.888 4.463 1.00 0.86 H new ATOM 0 HG12 ILE A 55 8.129 -0.683 6.541 1.00 1.20 H new ATOM 0 HG13 ILE A 55 7.077 -0.854 5.150 1.00 1.20 H new ATOM 0 HG21 ILE A 55 9.272 -3.478 6.679 1.00 1.81 H new ATOM 0 HG22 ILE A 55 10.576 -3.282 5.483 1.00 1.81 H new ATOM 0 HG23 ILE A 55 10.263 -2.000 6.678 1.00 1.81 H new ATOM 0 HD11 ILE A 55 6.038 -1.787 7.156 1.00 1.40 H new ATOM 0 HD12 ILE A 55 6.346 -3.067 5.959 1.00 1.40 H new ATOM 0 HD13 ILE A 55 7.415 -2.893 7.371 1.00 1.40 H new ATOM 438 N ALA A 56 10.427 -2.566 2.486 1.00 0.85 N ATOM 439 CA ALA A 56 11.454 -3.269 1.738 1.00 0.97 C ATOM 440 C ALA A 56 11.944 -2.426 0.570 1.00 1.02 C ATOM 441 O ALA A 56 11.149 -1.972 -0.257 1.00 1.50 O ATOM 442 CB ALA A 56 10.921 -4.601 1.241 1.00 1.46 C ATOM 0 H ALA A 56 9.475 -2.758 2.176 1.00 0.85 H new ATOM 0 HA ALA A 56 12.298 -3.453 2.403 1.00 0.97 H new ATOM 0 HB1 ALA A 56 11.700 -5.119 0.682 1.00 1.46 H new ATOM 0 HB2 ALA A 56 10.618 -5.212 2.091 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.062 -4.430 0.593 1.00 1.46 H new ATOM 448 N ASP A 57 13.253 -2.222 0.512 1.00 1.01 N ATOM 449 CA ASP A 57 13.871 -1.430 -0.548 1.00 1.41 C ATOM 450 C ASP A 57 13.619 -2.062 -1.910 1.00 1.54 C ATOM 451 O ASP A 57 13.910 -3.242 -2.116 1.00 1.46 O ATOM 452 CB ASP A 57 15.382 -1.299 -0.332 1.00 1.80 C ATOM 453 CG ASP A 57 15.753 -0.510 0.907 1.00 2.22 C ATOM 454 OD1 ASP A 57 15.351 0.668 1.008 1.00 2.62 O ATOM 455 OD2 ASP A 57 16.480 -1.057 1.771 1.00 2.82 O ATOM 0 H ASP A 57 13.914 -2.597 1.192 1.00 1.01 H new ATOM 0 HA ASP A 57 13.419 -0.439 -0.516 1.00 1.41 H new ATOM 0 HB2 ASP A 57 15.818 -2.296 -0.262 1.00 1.80 H new ATOM 0 HB3 ASP A 57 15.825 -0.818 -1.204 1.00 1.80 H new ATOM 460 N GLY A 58 13.091 -1.276 -2.836 1.00 2.05 N ATOM 461 CA GLY A 58 12.801 -1.781 -4.161 1.00 2.42 C ATOM 462 C GLY A 58 13.760 -1.237 -5.199 1.00 2.82 C ATOM 463 O GLY A 58 13.477 -0.163 -5.769 1.00 3.09 O ATOM 0 H GLY A 58 12.857 -0.294 -2.692 1.00 2.05 H new ATOM 0 HA2 GLY A 58 12.854 -2.870 -4.154 1.00 2.42 H new ATOM 0 HA3 GLY A 58 11.780 -1.514 -4.435 1.00 2.42 H new TER 467 GLY A 58 HETATM 468 ZN ZN A 201 2.876 4.652 -0.667 1.00 1.08 ZN