USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 7 CYS SG : rot -139:sc= -0.221 USER MOD Set 1.2: A 10 CYS SG : rot -130:sc= 0.297 USER MOD Set 1.3: A 14 ASN : amide:sc= -0.778 K(o=0.16,f=-0.36) USER MOD Set 1.4: A 21 CYS SG : rot 165:sc= 0.629 USER MOD Set 1.5: A 24 CYS SG : rot 160:sc= 0.231 USER MOD Single : A 8 ASN : amide:sc= -0.924 K(o=-0.92,f=-3.9!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.0693 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N GLU A 3 4.459 -2.707 -3.792 1.00 -0.73 N ATOM 50 CA GLU A 3 5.419 -2.665 -4.891 1.00 0.36 C ATOM 51 C GLU A 3 4.838 -1.887 -6.060 1.00 0.57 C ATOM 52 O GLU A 3 4.680 -2.417 -7.147 1.00 -0.57 O ATOM 53 CB GLU A 3 5.899 -4.102 -5.259 1.00 0.00 C ATOM 54 CG GLU A 3 7.336 -4.179 -5.850 1.00 -0.11 C ATOM 55 CD GLU A 3 7.450 -4.865 -7.191 1.00 0.91 C ATOM 56 OE1 GLU A 3 6.496 -4.815 -8.016 1.00 -0.90 O ATOM 57 OE2 GLU A 3 8.534 -5.455 -7.444 1.00 -0.90 O ATOM 0 HA GLU A 3 6.316 -2.128 -4.582 1.00 0.36 H new ATOM 0 HB2 GLU A 3 5.855 -4.724 -4.365 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.202 -4.529 -5.980 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.726 -3.166 -5.945 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 7.976 -4.701 -5.138 1.00 -0.11 H new ATOM 64 N ASP A 4 4.520 -0.590 -5.855 1.00 -0.73 N ATOM 65 CA ASP A 4 3.972 0.238 -6.929 1.00 0.36 C ATOM 66 C ASP A 4 4.349 1.688 -6.715 1.00 0.57 C ATOM 67 O ASP A 4 4.978 1.986 -5.712 1.00 -0.57 O ATOM 68 CB ASP A 4 2.431 0.115 -6.902 1.00 -0.11 C ATOM 69 CG ASP A 4 1.979 -1.317 -6.943 1.00 0.91 C ATOM 70 OD1 ASP A 4 1.769 -1.851 -8.065 1.00 -0.90 O ATOM 71 OD2 ASP A 4 1.813 -1.902 -5.839 1.00 -0.90 O ATOM 0 H ASP A 4 4.635 -0.107 -4.964 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.372 -0.097 -7.886 1.00 0.36 H new ATOM 0 HB2 ASP A 4 2.045 0.591 -6.001 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 2.010 0.652 -7.752 1.00 -0.11 H new ATOM 76 N TRP A 5 3.980 2.607 -7.634 1.00 -0.73 N ATOM 77 CA TRP A 5 4.262 4.026 -7.432 1.00 0.36 C ATOM 78 C TRP A 5 3.184 4.857 -8.078 1.00 0.57 C ATOM 79 O TRP A 5 2.404 4.277 -8.817 1.00 -0.57 O ATOM 80 CB TRP A 5 5.631 4.381 -8.050 1.00 0.18 C ATOM 81 CG TRP A 5 5.696 3.944 -9.486 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.194 2.790 -9.944 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.232 4.703 -10.695 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.111 2.738 -11.248 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.575 3.874 -11.746 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.610 5.933 -10.882 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.368 4.260 -13.066 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.308 6.276 -12.200 1.00 -0.15 C ATOM 89 CH2 TRP A 5 4.750 5.495 -13.268 1.00 -0.15 C ATOM 0 H TRP A 5 3.495 2.388 -8.504 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.286 4.236 -6.363 1.00 0.36 H new ATOM 0 HB2 TRP A 5 5.797 5.456 -7.984 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.427 3.900 -7.482 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.607 2.009 -9.323 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.411 1.945 -11.814 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.374 6.585 -10.054 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 5.670 3.635 -13.893 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 3.722 7.161 -12.397 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 4.610 5.855 -14.277 1.00 -0.15 H new ATOM 100 N LEU A 6 3.143 6.183 -7.793 1.00 -0.73 N ATOM 101 CA LEU A 6 2.094 7.045 -8.328 1.00 0.36 C ATOM 102 C LEU A 6 2.675 8.144 -9.179 1.00 0.57 C ATOM 103 O LEU A 6 3.671 8.731 -8.790 1.00 -0.57 O ATOM 104 CB LEU A 6 1.203 7.560 -7.172 1.00 0.00 C ATOM 105 CG LEU A 6 1.803 8.790 -6.423 1.00 0.00 C ATOM 106 CD1 LEU A 6 1.407 10.142 -7.078 1.00 0.00 C ATOM 107 CD2 LEU A 6 1.380 8.749 -4.935 1.00 0.00 C ATOM 0 H LEU A 6 3.822 6.661 -7.201 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.451 6.471 -8.995 1.00 0.36 H new ATOM 0 HB2 LEU A 6 0.225 7.829 -7.570 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.045 6.752 -6.458 1.00 0.00 H new ATOM 0 HG LEU A 6 2.889 8.724 -6.494 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.852 10.963 -6.516 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.769 10.168 -8.106 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.322 10.245 -7.073 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.800 9.609 -4.413 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.293 8.778 -4.865 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.749 7.831 -4.477 1.00 0.00 H new ATOM 119 N CYS A 7 2.102 8.410 -10.368 1.00 -0.73 N ATOM 120 CA CYS A 7 2.718 9.393 -11.240 1.00 0.36 C ATOM 121 C CYS A 7 2.666 10.766 -10.629 1.00 0.57 C ATOM 122 O CYS A 7 1.711 11.078 -9.940 1.00 -0.57 O ATOM 123 CB CYS A 7 1.973 9.400 -12.593 1.00 0.05 C ATOM 124 SG CYS A 7 2.839 10.437 -13.789 1.00 -1.05 S ATOM 0 H CYS A 7 1.252 7.974 -10.724 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.765 9.126 -11.386 1.00 0.36 H new ATOM 0 HB2 CYS A 7 1.894 8.383 -12.976 1.00 0.05 H new ATOM 0 HB3 CYS A 7 0.957 9.768 -12.453 1.00 0.05 H new ATOM 0 HG CYS A 7 1.974 11.125 -14.473 1.00 -1.05 H new ATOM 129 N ASN A 8 3.680 11.611 -10.903 1.00 -0.73 N ATOM 130 CA ASN A 8 3.711 12.961 -10.347 1.00 0.36 C ATOM 131 C ASN A 8 3.041 13.957 -11.267 1.00 0.57 C ATOM 132 O ASN A 8 3.331 15.139 -11.174 1.00 -0.57 O ATOM 133 CB ASN A 8 5.181 13.346 -10.034 1.00 0.06 C ATOM 134 CG ASN A 8 6.091 13.059 -11.201 1.00 0.57 C ATOM 135 OD1 ASN A 8 5.632 13.090 -12.332 1.00 -0.57 O ATOM 136 ND2 ASN A 8 7.377 12.743 -10.963 1.00 -0.80 N ATOM 0 H ASN A 8 4.474 11.379 -11.499 1.00 -0.73 H new ATOM 0 HA ASN A 8 3.141 12.982 -9.418 1.00 0.36 H new ATOM 0 HB2 ASN A 8 5.234 14.405 -9.782 1.00 0.06 H new ATOM 0 HB3 ASN A 8 5.524 12.793 -9.160 1.00 0.06 H new ATOM 0 HD21 ASN A 8 8.000 12.520 -11.740 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 7.729 12.726 -10.006 1.00 -0.80 H new ATOM 143 N LYS A 9 2.131 13.501 -12.155 1.00 -0.73 N ATOM 144 CA LYS A 9 1.477 14.392 -13.105 1.00 0.36 C ATOM 145 C LYS A 9 0.000 14.084 -13.101 1.00 0.57 C ATOM 146 O LYS A 9 -0.787 14.947 -12.748 1.00 -0.57 O ATOM 147 CB LYS A 9 2.127 14.161 -14.497 1.00 0.00 C ATOM 148 CG LYS A 9 2.585 15.459 -15.208 1.00 0.00 C ATOM 149 CD LYS A 9 1.456 16.207 -15.965 1.00 0.00 C ATOM 150 CE LYS A 9 0.533 17.072 -15.067 1.00 0.50 C ATOM 151 NZ LYS A 9 0.061 18.257 -15.813 1.00 -0.85 N ATOM 0 H LYS A 9 1.842 12.525 -12.224 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.599 15.443 -12.842 1.00 0.36 H new ATOM 0 HB2 LYS A 9 2.987 13.502 -14.379 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.413 13.642 -15.137 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.017 16.132 -14.467 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.378 15.212 -15.914 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.908 16.848 -16.722 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.844 15.475 -16.492 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.319 16.481 -14.732 1.00 0.50 H new ATOM 0 HE3 LYS A 9 1.073 17.387 -14.174 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 -0.556 18.829 -15.202 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 0.878 18.828 -16.111 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 -0.471 17.950 -16.652 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.394 12.853 -13.480 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.803 12.489 -13.431 1.00 0.36 C ATOM 167 C CYS A 10 -2.175 11.768 -12.156 1.00 0.57 C ATOM 168 O CYS A 10 -3.336 11.429 -11.996 1.00 -0.57 O ATOM 169 CB CYS A 10 -2.108 11.581 -14.634 1.00 0.05 C ATOM 170 SG CYS A 10 -1.115 10.090 -14.539 1.00 -1.05 S ATOM 0 H CYS A 10 0.232 12.119 -13.813 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.390 13.407 -13.462 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.167 11.323 -14.647 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.897 12.110 -15.563 1.00 0.05 H new ATOM 0 HG CYS A 10 -0.515 9.895 -15.676 1.00 -1.05 H new ATOM 175 N CYS A 11 -1.227 11.515 -11.231 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.575 10.849 -9.984 1.00 0.36 C ATOM 177 C CYS A 11 -1.987 9.402 -10.153 1.00 0.57 C ATOM 178 O CYS A 11 -2.564 8.837 -9.238 1.00 -0.57 O ATOM 179 CB CYS A 11 -2.604 11.657 -9.159 1.00 0.23 C ATOM 180 SG CYS A 11 -2.178 13.429 -9.242 1.00 -0.41 S ATOM 0 H CYS A 11 -0.242 11.759 -11.329 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.650 10.817 -9.408 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -3.609 11.493 -9.548 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -2.604 11.319 -8.123 1.00 0.23 H new ATOM 0 HG CYS A 11 -3.040 14.115 -8.552 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.703 8.782 -11.317 1.00 -0.73 N ATOM 187 CA LEU A 12 -2.150 7.420 -11.585 1.00 0.36 C ATOM 188 C LEU A 12 -1.168 6.437 -10.987 1.00 0.57 C ATOM 189 O LEU A 12 0.025 6.689 -11.053 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.202 7.192 -13.121 1.00 0.00 C ATOM 191 CG LEU A 12 -2.757 5.792 -13.527 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.306 5.773 -13.652 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.036 5.187 -14.766 1.00 0.00 C ATOM 0 H LEU A 12 -1.169 9.208 -12.075 1.00 -0.73 H new ATOM 0 HA LEU A 12 -3.137 7.273 -11.147 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -2.823 7.965 -13.574 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.199 7.309 -13.531 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.519 5.125 -12.699 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.636 4.774 -13.937 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.752 6.043 -12.695 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.618 6.489 -14.413 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.467 4.213 -14.998 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.161 5.852 -15.620 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.974 5.071 -14.548 1.00 0.00 H new ATOM 205 N ASN A 13 -1.663 5.316 -10.414 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.770 4.302 -9.863 1.00 0.36 C ATOM 207 C ASN A 13 -0.115 3.474 -10.939 1.00 0.57 C ATOM 208 O ASN A 13 -0.628 3.431 -12.045 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.486 3.363 -8.855 1.00 0.06 C ATOM 210 CG ASN A 13 -0.742 3.329 -7.546 1.00 0.57 C ATOM 211 OD1 ASN A 13 -0.184 2.304 -7.192 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -0.722 4.452 -6.801 1.00 -0.80 N ATOM 0 H ASN A 13 -2.657 5.104 -10.327 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.001 4.857 -9.329 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -2.507 3.707 -8.691 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -1.551 2.357 -9.269 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -0.228 4.463 -5.908 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -1.200 5.291 -7.130 1.00 -0.80 H new ATOM 219 N ASN A 14 1.008 2.789 -10.631 1.00 -0.73 N ATOM 220 CA ASN A 14 1.629 1.932 -11.630 1.00 0.36 C ATOM 221 C ASN A 14 2.565 0.930 -10.998 1.00 0.57 C ATOM 222 O ASN A 14 3.093 1.192 -9.928 1.00 -0.57 O ATOM 223 CB ASN A 14 2.459 2.754 -12.641 1.00 0.06 C ATOM 224 CG ASN A 14 1.638 3.349 -13.755 1.00 0.57 C ATOM 225 OD1 ASN A 14 1.588 4.561 -13.878 1.00 -0.57 O ATOM 226 ND2 ASN A 14 0.988 2.526 -14.604 1.00 -0.80 N ATOM 0 H ASN A 14 1.480 2.818 -9.727 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.810 1.419 -12.135 1.00 0.36 H new ATOM 0 HB2 ASN A 14 2.971 3.557 -12.110 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.229 2.114 -13.071 1.00 0.06 H new ATOM 0 HD21 ASN A 14 0.439 2.915 -15.371 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 1.046 1.515 -14.479 1.00 -0.80 H new ATOM 233 N PHE A 15 2.763 -0.222 -11.677 1.00 -0.73 N ATOM 234 CA PHE A 15 3.555 -1.298 -11.089 1.00 0.36 C ATOM 235 C PHE A 15 4.981 -0.849 -10.847 1.00 0.57 C ATOM 236 O PHE A 15 5.499 -0.042 -11.601 1.00 -0.57 O ATOM 237 CB PHE A 15 3.552 -2.600 -11.950 1.00 0.14 C ATOM 238 CG PHE A 15 2.938 -3.786 -11.197 1.00 -0.14 C ATOM 239 CD1 PHE A 15 1.561 -4.022 -11.255 1.00 -0.15 C ATOM 240 CD2 PHE A 15 3.748 -4.650 -10.453 1.00 -0.15 C ATOM 241 CE1 PHE A 15 1.007 -5.134 -10.616 1.00 -0.15 C ATOM 242 CE2 PHE A 15 3.196 -5.760 -9.812 1.00 -0.15 C ATOM 243 CZ PHE A 15 1.825 -6.008 -9.898 1.00 -0.15 C ATOM 0 H PHE A 15 2.392 -0.418 -12.607 1.00 -0.73 H new ATOM 0 HA PHE A 15 3.080 -1.537 -10.138 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.993 -2.425 -12.869 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.574 -2.845 -12.240 1.00 0.14 H new ATOM 0 HD1 PHE A 15 0.922 -3.341 -11.797 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 4.808 -4.457 -10.374 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 -0.055 -5.318 -10.678 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 3.831 -6.428 -9.249 1.00 -0.15 H new ATOM 0 HZ PHE A 15 1.399 -6.873 -9.411 1.00 -0.15 H new ATOM 253 N ARG A 16 5.655 -1.380 -9.807 1.00 -0.73 N ATOM 254 CA ARG A 16 7.068 -1.045 -9.593 1.00 0.36 C ATOM 255 C ARG A 16 7.948 -1.490 -10.725 1.00 0.57 C ATOM 256 O ARG A 16 8.940 -0.840 -11.014 1.00 -0.57 O ATOM 257 CB ARG A 16 7.625 -1.587 -8.250 1.00 0.00 C ATOM 258 CG ARG A 16 7.722 -0.494 -7.145 1.00 0.00 C ATOM 259 CD ARG A 16 9.190 -0.120 -6.794 1.00 0.33 C ATOM 260 NE ARG A 16 9.679 -0.766 -5.570 1.00 -0.84 N ATOM 261 CZ ARG A 16 10.770 -0.404 -4.939 1.00 1.20 C ATOM 262 NH1 ARG A 16 11.574 0.526 -5.387 1.00 -0.97 N ATOM 263 NH2 ARG A 16 11.071 -0.994 -3.809 1.00 -0.97 N ATOM 0 H ARG A 16 5.255 -2.023 -9.124 1.00 -0.73 H new ATOM 0 HA ARG A 16 7.090 0.044 -9.550 1.00 0.36 H new ATOM 0 HB2 ARG A 16 6.985 -2.396 -7.898 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.614 -2.014 -8.419 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.194 0.400 -7.477 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.217 -0.847 -6.246 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.837 -0.398 -7.626 1.00 0.33 H new ATOM 0 HD3 ARG A 16 9.264 0.961 -6.680 1.00 0.33 H new ATOM 0 HE ARG A 16 9.138 -1.542 -5.188 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 11.363 1.004 -6.263 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 12.412 0.773 -4.860 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 10.461 -1.721 -3.435 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 11.915 -0.727 -3.303 1.00 -0.97 H new ATOM 277 N LYS A 17 7.586 -2.599 -11.383 1.00 -0.73 N ATOM 278 CA LYS A 17 8.341 -3.016 -12.553 1.00 0.36 C ATOM 279 C LYS A 17 8.215 -2.017 -13.679 1.00 0.57 C ATOM 280 O LYS A 17 9.086 -1.977 -14.534 1.00 -0.57 O ATOM 281 CB LYS A 17 7.752 -4.377 -12.987 1.00 0.00 C ATOM 282 CG LYS A 17 8.358 -4.882 -14.313 1.00 0.00 C ATOM 283 CD LYS A 17 7.770 -6.271 -14.650 1.00 0.00 C ATOM 284 CE LYS A 17 8.097 -6.657 -16.112 1.00 0.50 C ATOM 285 NZ LYS A 17 7.434 -7.922 -16.502 1.00 -0.85 N ATOM 0 H LYS A 17 6.802 -3.200 -11.131 1.00 -0.73 H new ATOM 0 HA LYS A 17 9.402 -3.089 -12.314 1.00 0.36 H new ATOM 0 HB2 LYS A 17 7.931 -5.114 -12.204 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.671 -4.284 -13.096 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.141 -4.178 -15.116 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.443 -4.945 -14.229 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.177 -7.020 -13.970 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.690 -6.261 -14.503 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.778 -5.857 -16.780 1.00 0.50 H new ATOM 0 HE3 LYS A 17 9.176 -6.759 -16.229 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 7.675 -8.151 -17.488 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 7.757 -8.690 -15.879 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 6.403 -7.815 -16.413 1.00 -0.85 H new ATOM 299 N ARG A 18 7.133 -1.213 -13.719 1.00 -0.73 N ATOM 300 CA ARG A 18 6.959 -0.293 -14.833 1.00 0.36 C ATOM 301 C ARG A 18 8.155 0.636 -14.932 1.00 0.57 C ATOM 302 O ARG A 18 8.993 0.679 -14.046 1.00 -0.57 O ATOM 303 CB ARG A 18 5.668 0.570 -14.686 1.00 0.00 C ATOM 304 CG ARG A 18 4.812 0.769 -15.969 1.00 0.00 C ATOM 305 CD ARG A 18 3.599 -0.194 -15.973 1.00 0.33 C ATOM 306 NE ARG A 18 3.052 -0.297 -17.322 1.00 -0.84 N ATOM 307 CZ ARG A 18 3.594 -1.021 -18.275 1.00 1.20 C ATOM 308 NH1 ARG A 18 4.689 -1.723 -18.115 1.00 -0.97 N ATOM 309 NH2 ARG A 18 3.016 -1.046 -19.448 1.00 -0.97 N ATOM 0 H ARG A 18 6.397 -1.189 -13.014 1.00 -0.73 H new ATOM 0 HA ARG A 18 6.868 -0.898 -15.735 1.00 0.36 H new ATOM 0 HB2 ARG A 18 5.038 0.112 -13.924 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.956 1.553 -14.313 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.464 1.800 -16.023 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.426 0.593 -16.852 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.904 -1.179 -15.619 1.00 0.33 H new ATOM 0 HD3 ARG A 18 2.833 0.169 -15.287 1.00 0.33 H new ATOM 0 HE ARG A 18 2.201 0.222 -17.537 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 5.166 -1.725 -17.213 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 5.064 -2.267 -18.892 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 2.163 -0.510 -19.608 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 3.419 -1.601 -20.203 1.00 -0.97 H new ATOM 323 N LEU A 19 8.196 1.399 -16.039 1.00 -0.73 N ATOM 324 CA LEU A 19 9.235 2.381 -16.299 1.00 0.36 C ATOM 325 C LEU A 19 8.645 3.771 -16.344 1.00 0.57 C ATOM 326 O LEU A 19 9.305 4.672 -15.857 1.00 -0.57 O ATOM 327 CB LEU A 19 9.986 2.089 -17.626 1.00 0.00 C ATOM 328 CG LEU A 19 9.107 1.761 -18.876 1.00 0.00 C ATOM 329 CD1 LEU A 19 9.908 2.116 -20.156 1.00 0.00 C ATOM 330 CD2 LEU A 19 8.632 0.275 -18.944 1.00 0.00 C ATOM 0 H LEU A 19 7.496 1.342 -16.779 1.00 -0.73 H new ATOM 0 HA LEU A 19 9.954 2.316 -15.483 1.00 0.36 H new ATOM 0 HB2 LEU A 19 10.605 2.954 -17.864 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.662 1.251 -17.457 1.00 0.00 H new ATOM 0 HG LEU A 19 8.201 2.361 -18.795 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.305 1.892 -21.036 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.156 3.177 -20.147 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.826 1.529 -20.185 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.028 0.127 -19.839 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.500 -0.383 -18.979 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.036 0.043 -18.061 1.00 0.00 H new ATOM 342 N LYS A 20 7.433 4.004 -16.897 1.00 -0.73 N ATOM 343 CA LYS A 20 6.935 5.362 -16.983 1.00 0.36 C ATOM 344 C LYS A 20 5.444 5.282 -17.017 1.00 0.57 C ATOM 345 O LYS A 20 4.902 4.221 -17.284 1.00 -0.57 O ATOM 346 CB LYS A 20 7.450 6.071 -18.261 1.00 0.00 C ATOM 347 CG LYS A 20 6.881 5.414 -19.540 1.00 0.00 C ATOM 348 CD LYS A 20 7.844 5.591 -20.736 1.00 0.00 C ATOM 349 CE LYS A 20 7.397 4.651 -21.883 1.00 0.50 C ATOM 350 NZ LYS A 20 8.010 4.991 -23.185 1.00 -0.85 N ATOM 0 H LYS A 20 6.814 3.286 -17.273 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.285 5.941 -16.128 1.00 0.36 H new ATOM 0 HB2 LYS A 20 7.167 7.123 -18.234 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.539 6.034 -18.285 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.710 4.352 -19.361 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.914 5.856 -19.780 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.839 6.627 -21.074 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.866 5.359 -20.435 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.655 3.624 -21.624 1.00 0.50 H new ATOM 0 HE3 LYS A 20 6.312 4.693 -21.977 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 7.673 4.328 -23.911 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 7.744 5.961 -23.451 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 9.045 4.924 -23.109 1.00 -0.85 H new ATOM 364 N CYS A 21 4.789 6.411 -16.723 1.00 -0.73 N ATOM 365 CA CYS A 21 3.352 6.369 -16.620 1.00 0.36 C ATOM 366 C CYS A 21 2.743 6.015 -17.948 1.00 0.57 C ATOM 367 O CYS A 21 3.052 6.664 -18.933 1.00 -0.57 O ATOM 368 CB CYS A 21 2.885 7.743 -16.118 1.00 0.05 C ATOM 369 SG CYS A 21 1.154 7.509 -15.711 1.00 -1.05 S ATOM 0 H CYS A 21 5.220 7.321 -16.561 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.030 5.600 -15.918 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.458 8.063 -15.247 1.00 0.05 H new ATOM 0 HB3 CYS A 21 3.013 8.509 -16.883 1.00 0.05 H new ATOM 0 HG CYS A 21 0.738 8.510 -14.993 1.00 -1.05 H new ATOM 374 N PHE A 22 1.872 4.985 -17.996 1.00 -0.73 N ATOM 375 CA PHE A 22 1.266 4.602 -19.263 1.00 0.36 C ATOM 376 C PHE A 22 0.123 5.526 -19.624 1.00 0.57 C ATOM 377 O PHE A 22 -0.353 5.453 -20.745 1.00 -0.57 O ATOM 378 CB PHE A 22 0.774 3.138 -19.114 1.00 0.14 C ATOM 379 CG PHE A 22 0.723 2.403 -20.456 1.00 -0.14 C ATOM 380 CD1 PHE A 22 1.917 2.132 -21.132 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.492 1.987 -21.005 1.00 -0.15 C ATOM 382 CE1 PHE A 22 1.896 1.464 -22.357 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -0.511 1.296 -22.219 1.00 -0.15 C ATOM 384 CZ PHE A 22 0.682 1.039 -22.898 1.00 -0.15 C ATOM 0 H PHE A 22 1.587 4.426 -17.192 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.994 4.680 -20.071 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.436 2.602 -18.434 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.218 3.135 -18.662 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.859 2.441 -20.704 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.418 2.200 -20.491 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 2.819 1.276 -22.886 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -1.450 0.960 -22.633 1.00 -0.15 H new ATOM 0 HZ PHE A 22 0.665 0.512 -23.841 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.334 6.391 -18.691 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.450 7.288 -18.961 1.00 0.36 C ATOM 396 C ARG A 23 -0.956 8.547 -19.636 1.00 0.57 C ATOM 397 O ARG A 23 -1.320 8.786 -20.775 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.189 7.607 -17.628 1.00 0.00 C ATOM 399 CG ARG A 23 -3.589 8.233 -17.868 1.00 0.00 C ATOM 400 CD ARG A 23 -3.958 9.430 -16.944 1.00 0.33 C ATOM 401 NE ARG A 23 -4.664 9.048 -15.721 1.00 -0.84 N ATOM 402 CZ ARG A 23 -5.375 9.873 -14.983 1.00 1.20 C ATOM 403 NH1 ARG A 23 -5.470 11.157 -15.223 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -6.031 9.402 -13.952 1.00 -0.97 N ATOM 0 H ARG A 23 0.059 6.477 -17.754 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.155 6.807 -19.639 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.297 6.691 -17.047 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.584 8.292 -17.034 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.645 8.566 -18.904 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.342 7.455 -17.742 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.045 9.960 -16.673 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.578 10.130 -17.505 1.00 0.33 H new ATOM 0 HE ARG A 23 -4.601 8.076 -15.420 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -4.977 11.565 -16.017 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -6.037 11.749 -14.616 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -5.986 8.407 -13.730 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -6.586 10.030 -13.371 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.130 9.369 -18.955 1.00 -0.73 N ATOM 419 CA CYS A 24 0.371 10.587 -19.581 1.00 0.36 C ATOM 420 C CYS A 24 1.624 10.280 -20.369 1.00 0.57 C ATOM 421 O CYS A 24 1.983 11.096 -21.202 1.00 -0.57 O ATOM 422 CB CYS A 24 0.588 11.702 -18.524 1.00 0.05 C ATOM 423 SG CYS A 24 1.730 11.181 -17.222 1.00 -1.05 S ATOM 0 H CYS A 24 0.191 9.210 -18.000 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.372 10.967 -20.282 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.977 12.595 -19.013 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.370 11.973 -18.080 1.00 0.05 H new ATOM 0 HG CYS A 24 2.210 12.229 -16.621 1.00 -1.05 H new ATOM 428 N GLY A 25 2.309 9.131 -20.141 1.00 -0.73 N ATOM 429 CA GLY A 25 3.537 8.847 -20.874 1.00 0.36 C ATOM 430 C GLY A 25 4.755 9.307 -20.108 1.00 0.57 C ATOM 431 O GLY A 25 5.848 8.878 -20.441 1.00 -0.57 O ATOM 0 H GLY A 25 2.030 8.413 -19.472 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.609 7.776 -21.066 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.507 9.343 -21.844 1.00 0.36 H new ATOM 435 N ALA A 26 4.602 10.195 -19.101 1.00 -0.73 N ATOM 436 CA ALA A 26 5.761 10.775 -18.441 1.00 0.36 C ATOM 437 C ALA A 26 6.348 9.805 -17.450 1.00 0.57 C ATOM 438 O ALA A 26 5.637 8.943 -16.957 1.00 -0.57 O ATOM 439 CB ALA A 26 5.414 12.091 -17.699 1.00 0.00 C ATOM 0 H ALA A 26 3.701 10.512 -18.743 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.485 10.998 -19.225 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.310 12.487 -17.222 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.030 12.821 -18.412 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.657 11.892 -16.941 1.00 0.00 H new ATOM 445 N ASP A 27 7.656 9.936 -17.148 1.00 -0.73 N ATOM 446 CA ASP A 27 8.277 8.998 -16.228 1.00 0.36 C ATOM 447 C ASP A 27 7.935 9.326 -14.800 1.00 0.57 C ATOM 448 O ASP A 27 7.684 10.480 -14.490 1.00 -0.57 O ATOM 449 CB ASP A 27 9.799 8.889 -16.478 1.00 -0.11 C ATOM 450 CG ASP A 27 10.321 7.544 -16.059 1.00 0.91 C ATOM 451 OD1 ASP A 27 10.249 7.249 -14.837 1.00 -0.90 O ATOM 452 OD2 ASP A 27 10.802 6.790 -16.950 1.00 -0.90 O ATOM 0 H ASP A 27 8.273 10.659 -17.519 1.00 -0.73 H new ATOM 0 HA ASP A 27 7.865 8.007 -16.421 1.00 0.36 H new ATOM 0 HB2 ASP A 27 10.010 9.051 -17.535 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.318 9.672 -15.926 1.00 -0.11 H new ATOM 457 N LYS A 28 7.942 8.314 -13.909 1.00 -0.73 N ATOM 458 CA LYS A 28 7.717 8.590 -12.497 1.00 0.36 C ATOM 459 C LYS A 28 8.765 9.539 -11.963 1.00 0.57 C ATOM 460 O LYS A 28 8.511 10.158 -10.943 1.00 -0.57 O ATOM 461 CB LYS A 28 7.756 7.291 -11.652 1.00 0.00 C ATOM 462 CG LYS A 28 9.045 6.462 -11.891 1.00 0.00 C ATOM 463 CD LYS A 28 9.704 5.942 -10.595 1.00 0.00 C ATOM 464 CE LYS A 28 8.834 4.905 -9.852 1.00 0.50 C ATOM 465 NZ LYS A 28 9.641 4.094 -8.909 1.00 -0.85 N ATOM 0 H LYS A 28 8.097 7.333 -14.142 1.00 -0.73 H new ATOM 0 HA LYS A 28 6.729 9.042 -12.416 1.00 0.36 H new ATOM 0 HB2 LYS A 28 7.684 7.547 -10.595 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.886 6.680 -11.892 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.806 5.613 -12.531 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.765 7.076 -12.432 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.667 5.493 -10.838 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.903 6.784 -9.932 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.041 5.417 -9.307 1.00 0.50 H new ATOM 0 HE3 LYS A 28 8.350 4.249 -10.576 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 9.026 3.408 -8.427 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 10.382 3.586 -9.434 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 10.082 4.718 -8.204 1.00 -0.85 H new ATOM 479 N PHE A 29 9.938 9.664 -12.628 1.00 -0.73 N ATOM 480 CA PHE A 29 10.966 10.593 -12.178 1.00 0.36 C ATOM 481 C PHE A 29 11.024 11.783 -13.110 1.00 0.57 C ATOM 482 O PHE A 29 12.063 12.419 -13.188 1.00 -0.57 O ATOM 483 CB PHE A 29 12.320 9.827 -12.110 1.00 0.14 C ATOM 484 CG PHE A 29 12.910 9.877 -10.697 1.00 -0.14 C ATOM 485 CD1 PHE A 29 12.370 9.055 -9.705 1.00 -0.15 C ATOM 486 CD2 PHE A 29 13.978 10.721 -10.384 1.00 -0.15 C ATOM 487 CE1 PHE A 29 12.916 9.036 -8.421 1.00 -0.15 C ATOM 488 CE2 PHE A 29 14.525 10.706 -9.098 1.00 -0.15 C ATOM 489 CZ PHE A 29 13.999 9.862 -8.118 1.00 -0.15 C ATOM 0 H PHE A 29 10.181 9.135 -13.465 1.00 -0.73 H new ATOM 0 HA PHE A 29 10.738 10.979 -11.185 1.00 0.36 H new ATOM 0 HB2 PHE A 29 12.170 8.789 -12.409 1.00 0.14 H new ATOM 0 HB3 PHE A 29 13.025 10.264 -12.818 1.00 0.14 H new ATOM 0 HD1 PHE A 29 11.521 8.428 -9.934 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 14.381 11.385 -11.135 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 12.502 8.385 -7.665 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 15.359 11.350 -8.861 1.00 -0.15 H new ATOM 0 HZ PHE A 29 14.429 9.849 -7.128 1.00 -0.15 H new ATOM 499 N ASP A 30 9.927 12.116 -13.826 1.00 -0.73 N ATOM 500 CA ASP A 30 9.962 13.257 -14.733 1.00 0.36 C ATOM 501 C ASP A 30 11.056 13.069 -15.760 1.00 0.57 C ATOM 502 O ASP A 30 10.808 12.399 -16.750 1.00 -0.57 O ATOM 503 CB ASP A 30 10.034 14.619 -13.992 1.00 -0.11 C ATOM 504 CG ASP A 30 8.691 15.047 -13.470 1.00 0.91 C ATOM 505 OD1 ASP A 30 7.851 15.486 -14.301 1.00 -0.90 O ATOM 506 OD2 ASP A 30 8.480 14.968 -12.230 1.00 -0.90 O ATOM 0 H ASP A 30 9.036 11.620 -13.789 1.00 -0.73 H new ATOM 0 HA ASP A 30 9.013 13.294 -15.268 1.00 0.36 H new ATOM 0 HB2 ASP A 30 10.738 14.544 -13.163 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 10.419 15.381 -14.670 1.00 -0.11 H new