USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 174 hydrogens (3 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 Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.908 K(o=-0.91,f=-1.7) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.236 USER MOD Single : A 27 LYS NZ :NH3+ -147:sc= -0.984 (180deg=-2.59!) USER MOD Single : A 28 SER OG : rot 89:sc= 0.798 USER MOD Single : A 33 HIS : no HD1:sc= -4.43 K(o=-4.4,f=-3.4!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 12 12.400 2.986 -4.247 1.00 0.00 C HETATM 2 O ACE A 12 11.638 3.841 -3.841 1.00 0.00 O HETATM 3 CH3 ACE A 12 13.905 3.245 -4.342 1.00 0.00 C HETATM 0 H1 ACE A 12 14.438 2.530 -3.715 1.00 0.00 H new HETATM 0 H2 ACE A 12 14.229 3.133 -5.377 1.00 0.00 H new HETATM 0 H3 ACE A 12 14.122 4.258 -4.002 1.00 0.00 H new ATOM 7 N GLU A 13 11.965 1.812 -4.615 1.00 0.00 N ATOM 8 CA GLU A 13 10.509 1.502 -4.541 1.00 0.00 C ATOM 9 C GLU A 13 10.271 0.279 -3.651 1.00 0.00 C ATOM 10 O GLU A 13 9.565 -0.635 -4.028 1.00 0.00 O ATOM 11 CB GLU A 13 10.093 1.204 -5.980 1.00 0.00 C ATOM 12 CG GLU A 13 10.102 2.503 -6.790 1.00 0.00 C ATOM 13 CD GLU A 13 9.831 2.189 -8.263 1.00 0.00 C ATOM 14 OE1 GLU A 13 9.940 1.032 -8.632 1.00 0.00 O ATOM 15 OE2 GLU A 13 9.520 3.113 -8.997 1.00 0.00 O ATOM 0 H GLU A 13 12.554 1.055 -4.963 1.00 0.00 H new ATOM 0 HA GLU A 13 9.935 2.323 -4.112 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.775 0.480 -6.425 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.099 0.758 -5.998 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.345 3.187 -6.408 1.00 0.00 H new ATOM 0 HG3 GLU A 13 11.065 3.003 -6.685 1.00 0.00 H new ATOM 22 N PRO A 14 10.873 0.307 -2.492 1.00 0.00 N ATOM 23 CA PRO A 14 10.728 -0.814 -1.530 1.00 0.00 C ATOM 24 C PRO A 14 9.327 -0.799 -0.912 1.00 0.00 C ATOM 25 O PRO A 14 8.745 -1.829 -0.636 1.00 0.00 O ATOM 26 CB PRO A 14 11.793 -0.517 -0.476 1.00 0.00 C ATOM 27 CG PRO A 14 12.007 0.962 -0.551 1.00 0.00 C ATOM 28 CD PRO A 14 11.737 1.374 -1.974 1.00 0.00 C ATOM 0 HA PRO A 14 10.851 -1.796 -1.986 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.461 -0.818 0.517 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.715 -1.061 -0.682 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.339 1.484 0.135 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.026 1.219 -0.262 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.245 2.345 -2.022 1.00 0.00 H new ATOM 0 HD3 PRO A 14 12.660 1.455 -2.548 1.00 0.00 H new ATOM 36 N TYR A 15 8.783 0.368 -0.697 1.00 0.00 N ATOM 37 CA TYR A 15 7.419 0.464 -0.100 1.00 0.00 C ATOM 38 C TYR A 15 6.381 -0.144 -1.049 1.00 0.00 C ATOM 39 O TYR A 15 5.393 -0.710 -0.625 1.00 0.00 O ATOM 40 CB TYR A 15 7.168 1.962 0.061 1.00 0.00 C ATOM 41 CG TYR A 15 7.089 2.596 -1.307 1.00 0.00 C ATOM 42 CD1 TYR A 15 5.902 2.520 -2.045 1.00 0.00 C ATOM 43 CD2 TYR A 15 8.206 3.248 -1.842 1.00 0.00 C ATOM 44 CE1 TYR A 15 5.830 3.098 -3.318 1.00 0.00 C ATOM 45 CE2 TYR A 15 8.136 3.825 -3.115 1.00 0.00 C ATOM 46 CZ TYR A 15 6.948 3.750 -3.854 1.00 0.00 C ATOM 47 OH TYR A 15 6.879 4.317 -5.109 1.00 0.00 O ATOM 0 H TYR A 15 9.225 1.262 -0.910 1.00 0.00 H new ATOM 0 HA TYR A 15 7.344 -0.073 0.845 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.241 2.132 0.609 1.00 0.00 H new ATOM 0 HB3 TYR A 15 7.970 2.418 0.642 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.041 2.015 -1.632 1.00 0.00 H new ATOM 0 HD2 TYR A 15 9.122 3.306 -1.272 1.00 0.00 H new ATOM 0 HE1 TYR A 15 4.913 3.041 -3.886 1.00 0.00 H new ATOM 0 HE2 TYR A 15 8.998 4.328 -3.528 1.00 0.00 H new ATOM 0 HH TYR A 15 7.740 4.730 -5.329 1.00 0.00 H new ATOM 57 N ASN A 16 6.596 -0.022 -2.331 1.00 0.00 N ATOM 58 CA ASN A 16 5.620 -0.583 -3.307 1.00 0.00 C ATOM 59 C ASN A 16 5.217 -1.998 -2.889 1.00 0.00 C ATOM 60 O ASN A 16 4.051 -2.332 -2.828 1.00 0.00 O ATOM 61 CB ASN A 16 6.366 -0.604 -4.641 1.00 0.00 C ATOM 62 CG ASN A 16 5.375 -0.855 -5.781 1.00 0.00 C ATOM 63 OD1 ASN A 16 5.518 -1.804 -6.526 1.00 0.00 O ATOM 64 ND2 ASN A 16 4.370 -0.039 -5.950 1.00 0.00 N ATOM 0 H ASN A 16 7.405 0.442 -2.744 1.00 0.00 H new ATOM 0 HA ASN A 16 4.703 0.003 -3.365 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.881 0.344 -4.796 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.128 -1.383 -4.630 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.705 -0.198 -6.707 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.249 0.758 -5.325 1.00 0.00 H new ATOM 71 N GLU A 17 6.173 -2.832 -2.595 1.00 0.00 N ATOM 72 CA GLU A 17 5.842 -4.223 -2.177 1.00 0.00 C ATOM 73 C GLU A 17 5.193 -4.217 -0.789 1.00 0.00 C ATOM 74 O GLU A 17 4.443 -5.107 -0.441 1.00 0.00 O ATOM 75 CB GLU A 17 7.182 -4.956 -2.146 1.00 0.00 C ATOM 76 CG GLU A 17 7.769 -4.999 -3.558 1.00 0.00 C ATOM 77 CD GLU A 17 9.192 -5.560 -3.505 1.00 0.00 C ATOM 78 OE1 GLU A 17 9.791 -5.504 -2.443 1.00 0.00 O ATOM 79 OE2 GLU A 17 9.659 -6.036 -4.526 1.00 0.00 O ATOM 0 H GLU A 17 7.169 -2.612 -2.626 1.00 0.00 H new ATOM 0 HA GLU A 17 5.134 -4.703 -2.853 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.870 -4.450 -1.469 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.047 -5.968 -1.765 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.146 -5.619 -4.203 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.778 -3.998 -3.990 1.00 0.00 H new ATOM 86 N TRP A 18 5.470 -3.218 0.005 1.00 0.00 N ATOM 87 CA TRP A 18 4.859 -3.160 1.363 1.00 0.00 C ATOM 88 C TRP A 18 3.398 -2.712 1.262 1.00 0.00 C ATOM 89 O TRP A 18 2.523 -3.271 1.892 1.00 0.00 O ATOM 90 CB TRP A 18 5.680 -2.128 2.136 1.00 0.00 C ATOM 91 CG TRP A 18 5.041 -1.886 3.468 1.00 0.00 C ATOM 92 CD1 TRP A 18 5.436 -2.447 4.634 1.00 0.00 C ATOM 93 CD2 TRP A 18 3.900 -1.036 3.789 1.00 0.00 C ATOM 94 NE1 TRP A 18 4.612 -1.996 5.650 1.00 0.00 N ATOM 95 CE2 TRP A 18 3.650 -1.125 5.179 1.00 0.00 C ATOM 96 CE3 TRP A 18 3.067 -0.205 3.018 1.00 0.00 C ATOM 97 CZ2 TRP A 18 2.610 -0.416 5.782 1.00 0.00 C ATOM 98 CZ3 TRP A 18 2.020 0.509 3.621 1.00 0.00 C ATOM 99 CH2 TRP A 18 1.792 0.405 5.000 1.00 0.00 C ATOM 0 H TRP A 18 6.091 -2.443 -0.227 1.00 0.00 H new ATOM 0 HA TRP A 18 4.866 -4.132 1.856 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.701 -2.484 2.269 1.00 0.00 H new ATOM 0 HB3 TRP A 18 5.738 -1.197 1.573 1.00 0.00 H new ATOM 0 HD1 TRP A 18 6.260 -3.135 4.753 1.00 0.00 H new ATOM 0 HE1 TRP A 18 4.704 -2.273 6.627 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.234 -0.116 1.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 2.438 -0.501 6.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.386 1.143 3.019 1.00 0.00 H new ATOM 0 HH2 TRP A 18 0.985 0.958 5.458 1.00 0.00 H new ATOM 110 N THR A 19 3.128 -1.708 0.472 1.00 0.00 N ATOM 111 CA THR A 19 1.722 -1.231 0.334 1.00 0.00 C ATOM 112 C THR A 19 0.916 -2.227 -0.502 1.00 0.00 C ATOM 113 O THR A 19 -0.177 -2.616 -0.139 1.00 0.00 O ATOM 114 CB THR A 19 1.822 0.118 -0.379 1.00 0.00 C ATOM 115 OG1 THR A 19 3.076 0.717 -0.086 1.00 0.00 O ATOM 116 CG2 THR A 19 0.691 1.032 0.099 1.00 0.00 C ATOM 0 H THR A 19 3.817 -1.199 -0.082 1.00 0.00 H new ATOM 0 HA THR A 19 1.218 -1.138 1.296 1.00 0.00 H new ATOM 0 HB THR A 19 1.736 -0.031 -1.455 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.141 1.581 -0.544 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.761 1.994 -0.409 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.270 0.571 -0.129 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.775 1.183 1.175 1.00 0.00 H new ATOM 124 N LEU A 20 1.449 -2.654 -1.613 1.00 0.00 N ATOM 125 CA LEU A 20 0.712 -3.635 -2.456 1.00 0.00 C ATOM 126 C LEU A 20 0.266 -4.808 -1.587 1.00 0.00 C ATOM 127 O LEU A 20 -0.911 -5.040 -1.401 1.00 0.00 O ATOM 128 CB LEU A 20 1.721 -4.084 -3.519 1.00 0.00 C ATOM 129 CG LEU A 20 1.758 -3.075 -4.679 1.00 0.00 C ATOM 130 CD1 LEU A 20 1.515 -1.653 -4.161 1.00 0.00 C ATOM 131 CD2 LEU A 20 3.130 -3.130 -5.352 1.00 0.00 C ATOM 0 H LEU A 20 2.360 -2.367 -1.972 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.183 -3.217 -2.916 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.712 -4.174 -3.074 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.449 -5.071 -3.895 1.00 0.00 H new ATOM 0 HG LEU A 20 0.976 -3.333 -5.393 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.545 -0.952 -4.995 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.538 -1.603 -3.679 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.289 -1.391 -3.440 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.160 -2.416 -6.175 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.902 -2.879 -4.625 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.307 -4.135 -5.736 1.00 0.00 H new ATOM 143 N GLU A 21 1.195 -5.537 -1.033 1.00 0.00 N ATOM 144 CA GLU A 21 0.809 -6.676 -0.157 1.00 0.00 C ATOM 145 C GLU A 21 -0.091 -6.164 0.970 1.00 0.00 C ATOM 146 O GLU A 21 -0.907 -6.887 1.506 1.00 0.00 O ATOM 147 CB GLU A 21 2.125 -7.215 0.403 1.00 0.00 C ATOM 148 CG GLU A 21 1.845 -8.454 1.253 1.00 0.00 C ATOM 149 CD GLU A 21 3.125 -8.873 1.978 1.00 0.00 C ATOM 150 OE1 GLU A 21 4.176 -8.366 1.622 1.00 0.00 O ATOM 151 OE2 GLU A 21 3.033 -9.693 2.877 1.00 0.00 O ATOM 0 H GLU A 21 2.198 -5.394 -1.148 1.00 0.00 H new ATOM 0 HA GLU A 21 0.257 -7.451 -0.690 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.804 -7.465 -0.412 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.617 -6.451 1.005 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.057 -8.242 1.976 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.488 -9.268 0.622 1.00 0.00 H new ATOM 158 N LEU A 22 0.050 -4.915 1.325 1.00 0.00 N ATOM 159 CA LEU A 22 -0.798 -4.343 2.409 1.00 0.00 C ATOM 160 C LEU A 22 -2.251 -4.248 1.934 1.00 0.00 C ATOM 161 O LEU A 22 -3.168 -4.635 2.631 1.00 0.00 O ATOM 162 CB LEU A 22 -0.215 -2.953 2.673 1.00 0.00 C ATOM 163 CG LEU A 22 0.592 -2.965 3.976 1.00 0.00 C ATOM 164 CD1 LEU A 22 -0.366 -2.932 5.168 1.00 0.00 C ATOM 165 CD2 LEU A 22 1.454 -4.230 4.042 1.00 0.00 C ATOM 0 H LEU A 22 0.718 -4.265 0.910 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.799 -4.955 3.311 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.424 -2.653 1.842 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.018 -2.219 2.739 1.00 0.00 H new ATOM 0 HG LEU A 22 1.241 -2.090 4.007 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.207 -2.941 6.095 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.971 -2.026 5.123 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.017 -3.805 5.136 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.025 -4.233 4.970 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.812 -5.110 4.008 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.139 -4.248 3.194 1.00 0.00 H new ATOM 177 N LEU A 23 -2.468 -3.752 0.745 1.00 0.00 N ATOM 178 CA LEU A 23 -3.862 -3.657 0.228 1.00 0.00 C ATOM 179 C LEU A 23 -4.390 -5.056 -0.069 1.00 0.00 C ATOM 180 O LEU A 23 -5.574 -5.310 -0.010 1.00 0.00 O ATOM 181 CB LEU A 23 -3.773 -2.862 -1.071 1.00 0.00 C ATOM 182 CG LEU A 23 -3.804 -1.355 -0.784 1.00 0.00 C ATOM 183 CD1 LEU A 23 -5.248 -0.911 -0.546 1.00 0.00 C ATOM 184 CD2 LEU A 23 -2.961 -1.037 0.454 1.00 0.00 C ATOM 0 H LEU A 23 -1.744 -3.410 0.113 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.529 -3.183 0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.854 -3.119 -1.599 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.602 -3.130 -1.726 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.392 -0.821 -1.641 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.271 0.160 -0.342 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.845 -1.124 -1.433 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.659 -1.452 0.307 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.990 0.035 0.648 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.362 -1.573 1.314 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.930 -1.347 0.282 1.00 0.00 H new ATOM 196 N GLU A 24 -3.517 -5.971 -0.390 1.00 0.00 N ATOM 197 CA GLU A 24 -3.981 -7.351 -0.682 1.00 0.00 C ATOM 198 C GLU A 24 -4.898 -7.801 0.451 1.00 0.00 C ATOM 199 O GLU A 24 -5.754 -8.645 0.281 1.00 0.00 O ATOM 200 CB GLU A 24 -2.711 -8.201 -0.741 1.00 0.00 C ATOM 201 CG GLU A 24 -1.968 -7.915 -2.050 1.00 0.00 C ATOM 202 CD GLU A 24 -0.793 -8.884 -2.192 1.00 0.00 C ATOM 203 OE1 GLU A 24 -0.631 -9.721 -1.320 1.00 0.00 O ATOM 204 OE2 GLU A 24 -0.072 -8.770 -3.170 1.00 0.00 O ATOM 0 H GLU A 24 -2.510 -5.822 -0.462 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.541 -7.432 -1.613 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.069 -7.976 0.111 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.965 -9.259 -0.678 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.646 -8.023 -2.896 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.608 -6.886 -2.059 1.00 0.00 H new ATOM 211 N GLU A 25 -4.735 -7.213 1.606 1.00 0.00 N ATOM 212 CA GLU A 25 -5.607 -7.569 2.758 1.00 0.00 C ATOM 213 C GLU A 25 -6.926 -6.803 2.635 1.00 0.00 C ATOM 214 O GLU A 25 -7.952 -7.226 3.130 1.00 0.00 O ATOM 215 CB GLU A 25 -4.834 -7.125 4.000 1.00 0.00 C ATOM 216 CG GLU A 25 -3.441 -7.760 3.985 1.00 0.00 C ATOM 217 CD GLU A 25 -2.660 -7.313 5.222 1.00 0.00 C ATOM 218 OE1 GLU A 25 -3.090 -6.366 5.860 1.00 0.00 O ATOM 219 OE2 GLU A 25 -1.645 -7.925 5.510 1.00 0.00 O ATOM 0 H GLU A 25 -4.033 -6.499 1.800 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.844 -8.632 2.801 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.750 -6.038 4.021 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.371 -7.421 4.901 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.526 -8.847 3.969 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.907 -7.469 3.080 1.00 0.00 H new ATOM 226 N LEU A 26 -6.906 -5.686 1.953 1.00 0.00 N ATOM 227 CA LEU A 26 -8.156 -4.902 1.768 1.00 0.00 C ATOM 228 C LEU A 26 -8.990 -5.566 0.675 1.00 0.00 C ATOM 229 O LEU A 26 -10.197 -5.667 0.768 1.00 0.00 O ATOM 230 CB LEU A 26 -7.696 -3.512 1.326 1.00 0.00 C ATOM 231 CG LEU A 26 -7.172 -2.732 2.535 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.845 -1.297 2.113 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.239 -2.708 3.632 1.00 0.00 C ATOM 0 H LEU A 26 -6.075 -5.286 1.517 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.766 -4.847 2.670 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.914 -3.600 0.572 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.524 -2.974 0.865 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.272 -3.215 2.915 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.472 -0.741 2.973 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.084 -1.312 1.333 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.746 -0.815 1.733 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.864 -2.152 4.492 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.140 -2.226 3.253 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.474 -3.729 3.934 1.00 0.00 H new ATOM 245 N LYS A 27 -8.341 -6.038 -0.357 1.00 0.00 N ATOM 246 CA LYS A 27 -9.079 -6.720 -1.455 1.00 0.00 C ATOM 247 C LYS A 27 -9.801 -7.941 -0.892 1.00 0.00 C ATOM 248 O LYS A 27 -10.960 -8.175 -1.171 1.00 0.00 O ATOM 249 CB LYS A 27 -7.999 -7.153 -2.445 1.00 0.00 C ATOM 250 CG LYS A 27 -8.650 -7.663 -3.734 1.00 0.00 C ATOM 251 CD LYS A 27 -7.785 -8.777 -4.331 1.00 0.00 C ATOM 252 CE LYS A 27 -8.459 -10.131 -4.099 1.00 0.00 C ATOM 253 NZ LYS A 27 -8.388 -10.348 -2.626 1.00 0.00 N ATOM 0 H LYS A 27 -7.331 -5.979 -0.485 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.826 -6.080 -1.924 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.339 -6.314 -2.667 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.382 -7.936 -2.004 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.652 -8.037 -3.525 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.757 -6.847 -4.449 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.643 -8.608 -5.398 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.796 -8.768 -3.873 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.492 -10.123 -4.448 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.946 -10.926 -4.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.286 -11.364 -2.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.570 -9.836 -2.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.259 -9.995 -2.181 1.00 0.00 H new ATOM 267 N SER A 28 -9.124 -8.717 -0.086 1.00 0.00 N ATOM 268 CA SER A 28 -9.777 -9.914 0.510 1.00 0.00 C ATOM 269 C SER A 28 -11.004 -9.464 1.296 1.00 0.00 C ATOM 270 O SER A 28 -12.056 -10.068 1.230 1.00 0.00 O ATOM 271 CB SER A 28 -8.730 -10.529 1.438 1.00 0.00 C ATOM 272 OG SER A 28 -7.561 -10.839 0.694 1.00 0.00 O ATOM 0 H SER A 28 -8.151 -8.572 0.183 1.00 0.00 H new ATOM 0 HA SER A 28 -10.107 -10.635 -0.237 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.488 -9.834 2.242 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.127 -11.431 1.904 1.00 0.00 H new ATOM 0 HG SER A 28 -6.964 -10.062 0.684 1.00 0.00 H new ATOM 278 N GLU A 29 -10.884 -8.383 2.017 1.00 0.00 N ATOM 279 CA GLU A 29 -12.052 -7.872 2.777 1.00 0.00 C ATOM 280 C GLU A 29 -13.133 -7.488 1.774 1.00 0.00 C ATOM 281 O GLU A 29 -14.255 -7.946 1.841 1.00 0.00 O ATOM 282 CB GLU A 29 -11.539 -6.643 3.527 1.00 0.00 C ATOM 283 CG GLU A 29 -10.614 -7.091 4.658 1.00 0.00 C ATOM 284 CD GLU A 29 -11.409 -7.928 5.663 1.00 0.00 C ATOM 285 OE1 GLU A 29 -12.625 -7.842 5.643 1.00 0.00 O ATOM 286 OE2 GLU A 29 -10.787 -8.640 6.434 1.00 0.00 O ATOM 0 H GLU A 29 -10.029 -7.835 2.111 1.00 0.00 H new ATOM 0 HA GLU A 29 -12.474 -8.599 3.471 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.004 -5.983 2.844 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.376 -6.073 3.930 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.786 -7.675 4.256 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.180 -6.222 5.154 1.00 0.00 H new ATOM 293 N ALA A 30 -12.788 -6.677 0.814 1.00 0.00 N ATOM 294 CA ALA A 30 -13.787 -6.299 -0.216 1.00 0.00 C ATOM 295 C ALA A 30 -14.320 -7.579 -0.850 1.00 0.00 C ATOM 296 O ALA A 30 -15.511 -7.761 -1.008 1.00 0.00 O ATOM 297 CB ALA A 30 -13.015 -5.464 -1.234 1.00 0.00 C ATOM 0 H ALA A 30 -11.863 -6.263 0.700 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.634 -5.740 0.181 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.689 -5.146 -2.030 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.596 -4.587 -0.742 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -12.209 -6.062 -1.659 1.00 0.00 H new ATOM 303 N VAL A 31 -13.441 -8.487 -1.181 1.00 0.00 N ATOM 304 CA VAL A 31 -13.900 -9.774 -1.764 1.00 0.00 C ATOM 305 C VAL A 31 -14.713 -10.513 -0.703 1.00 0.00 C ATOM 306 O VAL A 31 -15.617 -11.268 -1.001 1.00 0.00 O ATOM 307 CB VAL A 31 -12.623 -10.542 -2.104 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.990 -11.930 -2.632 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.840 -9.779 -3.173 1.00 0.00 C ATOM 0 H VAL A 31 -12.431 -8.391 -1.072 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.526 -9.651 -2.648 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.009 -10.644 -1.209 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.080 -12.479 -2.875 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.549 -12.473 -1.870 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.603 -11.828 -3.528 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.929 -10.326 -3.416 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.452 -9.677 -4.069 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.580 -8.790 -2.797 1.00 0.00 H new ATOM 319 N ARG A 32 -14.395 -10.276 0.541 1.00 0.00 N ATOM 320 CA ARG A 32 -15.138 -10.931 1.650 1.00 0.00 C ATOM 321 C ARG A 32 -16.494 -10.246 1.832 1.00 0.00 C ATOM 322 O ARG A 32 -17.426 -10.815 2.363 1.00 0.00 O ATOM 323 CB ARG A 32 -14.261 -10.717 2.887 1.00 0.00 C ATOM 324 CG ARG A 32 -13.243 -11.852 2.995 1.00 0.00 C ATOM 325 CD ARG A 32 -12.043 -11.387 3.823 1.00 0.00 C ATOM 326 NE ARG A 32 -11.271 -12.630 4.103 1.00 0.00 N ATOM 327 CZ ARG A 32 -11.583 -13.373 5.129 1.00 0.00 C ATOM 328 NH1 ARG A 32 -12.701 -13.166 5.770 1.00 0.00 N ATOM 329 NH2 ARG A 32 -10.777 -14.325 5.514 1.00 0.00 N ATOM 0 H ARG A 32 -13.645 -9.651 0.837 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.329 -11.988 1.464 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.747 -9.758 2.819 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.880 -10.684 3.783 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.703 -12.724 3.460 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.916 -12.157 2.001 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.441 -10.662 3.275 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.363 -10.903 4.746 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.499 -12.900 3.493 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.331 -12.423 5.469 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.944 -13.747 6.572 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.904 -14.488 5.013 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.021 -14.906 6.316 1.00 0.00 H new ATOM 343 N HIS A 33 -16.603 -9.020 1.399 1.00 0.00 N ATOM 344 CA HIS A 33 -17.890 -8.283 1.549 1.00 0.00 C ATOM 345 C HIS A 33 -18.176 -7.456 0.291 1.00 0.00 C ATOM 346 O HIS A 33 -18.211 -8.038 -0.780 1.00 0.00 O ATOM 347 CB HIS A 33 -17.676 -7.368 2.757 1.00 0.00 C ATOM 348 CG HIS A 33 -17.015 -8.147 3.863 1.00 0.00 C ATOM 349 ND1 HIS A 33 -17.732 -8.969 4.719 1.00 0.00 N ATOM 350 CD2 HIS A 33 -15.703 -8.250 4.255 1.00 0.00 C ATOM 351 CE1 HIS A 33 -16.855 -9.527 5.574 1.00 0.00 C ATOM 352 NE2 HIS A 33 -15.605 -9.122 5.336 1.00 0.00 N ATOM 353 OXT HIS A 33 -18.353 -6.257 0.423 1.00 0.00 O ATOM 0 H HIS A 33 -15.854 -8.495 0.947 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.739 -8.952 1.687 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.057 -6.516 2.477 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.631 -6.969 3.099 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -14.874 -7.733 3.795 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -17.129 -10.218 6.357 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -14.760 -9.393 5.838 1.00 0.00 H new TER 361 HIS A 33