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 Set 1.1: A 15 TYR OH : rot 180:sc= 0.00483 USER MOD Set 1.2: A 16 ASN : amide:sc= -11.7! C(o=-12!,f=-14!) USER MOD Single : A 19 THR OG1 : rot -4:sc= -5.97! USER MOD Single : A 27 LYS NZ :NH3+ -146:sc= -2.4 (180deg=-4.01!) USER MOD Single : A 28 SER OG : rot 180:sc= 1.07 USER MOD Single : A 33 HIS : no HD1:sc= -2.82 K(o=-2.8,f=-1.8!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 12 7.923 4.364 -5.614 1.00 0.00 C HETATM 2 O ACE A 12 6.727 4.476 -5.434 1.00 0.00 O HETATM 3 CH3 ACE A 12 8.804 5.590 -5.869 1.00 0.00 C HETATM 0 H1 ACE A 12 9.565 5.659 -5.092 1.00 0.00 H new HETATM 0 H2 ACE A 12 9.286 5.495 -6.842 1.00 0.00 H new HETATM 0 H3 ACE A 12 8.189 6.490 -5.855 1.00 0.00 H new ATOM 7 N GLU A 13 8.502 3.194 -5.601 1.00 0.00 N ATOM 8 CA GLU A 13 7.690 1.966 -5.362 1.00 0.00 C ATOM 9 C GLU A 13 8.206 1.208 -4.135 1.00 0.00 C ATOM 10 O GLU A 13 8.441 0.016 -4.193 1.00 0.00 O ATOM 11 CB GLU A 13 7.864 1.128 -6.626 1.00 0.00 C ATOM 12 CG GLU A 13 7.261 1.877 -7.819 1.00 0.00 C ATOM 13 CD GLU A 13 7.603 1.138 -9.114 1.00 0.00 C ATOM 14 OE1 GLU A 13 8.463 0.274 -9.072 1.00 0.00 O ATOM 15 OE2 GLU A 13 6.998 1.449 -10.127 1.00 0.00 O ATOM 0 H GLU A 13 9.499 3.035 -5.745 1.00 0.00 H new ATOM 0 HA GLU A 13 6.643 2.198 -5.165 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.921 0.931 -6.803 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.376 0.161 -6.505 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.179 1.952 -7.706 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.649 2.895 -7.856 1.00 0.00 H new ATOM 22 N PRO A 14 8.355 1.930 -3.059 1.00 0.00 N ATOM 23 CA PRO A 14 8.837 1.327 -1.791 1.00 0.00 C ATOM 24 C PRO A 14 7.740 0.454 -1.172 1.00 0.00 C ATOM 25 O PRO A 14 8.008 -0.507 -0.478 1.00 0.00 O ATOM 26 CB PRO A 14 9.124 2.537 -0.906 1.00 0.00 C ATOM 27 CG PRO A 14 8.252 3.625 -1.451 1.00 0.00 C ATOM 28 CD PRO A 14 8.092 3.367 -2.925 1.00 0.00 C ATOM 0 HA PRO A 14 9.707 0.684 -1.923 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.890 2.328 0.138 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.177 2.816 -0.947 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.282 3.627 -0.953 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.702 4.603 -1.278 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.090 3.624 -3.270 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.793 3.959 -3.513 1.00 0.00 H new ATOM 36 N TYR A 15 6.504 0.791 -1.420 1.00 0.00 N ATOM 37 CA TYR A 15 5.377 -0.003 -0.856 1.00 0.00 C ATOM 38 C TYR A 15 5.168 -1.278 -1.674 1.00 0.00 C ATOM 39 O TYR A 15 4.628 -2.255 -1.196 1.00 0.00 O ATOM 40 CB TYR A 15 4.160 0.916 -0.983 1.00 0.00 C ATOM 41 CG TYR A 15 3.789 1.057 -2.441 1.00 0.00 C ATOM 42 CD1 TYR A 15 3.135 0.010 -3.105 1.00 0.00 C ATOM 43 CD2 TYR A 15 4.098 2.237 -3.128 1.00 0.00 C ATOM 44 CE1 TYR A 15 2.793 0.144 -4.456 1.00 0.00 C ATOM 45 CE2 TYR A 15 3.755 2.371 -4.477 1.00 0.00 C ATOM 46 CZ TYR A 15 3.101 1.325 -5.142 1.00 0.00 C ATOM 47 OH TYR A 15 2.762 1.458 -6.474 1.00 0.00 O ATOM 0 H TYR A 15 6.225 1.588 -1.993 1.00 0.00 H new ATOM 0 HA TYR A 15 5.558 -0.313 0.173 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.321 0.507 -0.421 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.383 1.894 -0.557 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.895 -0.900 -2.575 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.601 3.044 -2.616 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.292 -0.663 -4.969 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.994 3.281 -5.007 1.00 0.00 H new ATOM 0 HH TYR A 15 3.047 2.338 -6.798 1.00 0.00 H new ATOM 57 N ASN A 16 5.583 -1.268 -2.909 1.00 0.00 N ATOM 58 CA ASN A 16 5.400 -2.469 -3.772 1.00 0.00 C ATOM 59 C ASN A 16 6.191 -3.662 -3.228 1.00 0.00 C ATOM 60 O ASN A 16 5.911 -4.798 -3.552 1.00 0.00 O ATOM 61 CB ASN A 16 5.943 -2.053 -5.139 1.00 0.00 C ATOM 62 CG ASN A 16 4.978 -1.064 -5.794 1.00 0.00 C ATOM 63 OD1 ASN A 16 5.251 0.118 -5.854 1.00 0.00 O ATOM 64 ND2 ASN A 16 3.854 -1.502 -6.290 1.00 0.00 N ATOM 0 H ASN A 16 6.043 -0.477 -3.360 1.00 0.00 H new ATOM 0 HA ASN A 16 4.357 -2.783 -3.814 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.927 -1.597 -5.028 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.068 -2.930 -5.774 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.203 -0.852 -6.729 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.626 -2.495 -6.239 1.00 0.00 H new ATOM 71 N GLU A 17 7.187 -3.421 -2.419 1.00 0.00 N ATOM 72 CA GLU A 17 7.990 -4.559 -1.888 1.00 0.00 C ATOM 73 C GLU A 17 7.352 -5.146 -0.624 1.00 0.00 C ATOM 74 O GLU A 17 7.178 -6.343 -0.511 1.00 0.00 O ATOM 75 CB GLU A 17 9.366 -3.969 -1.577 1.00 0.00 C ATOM 76 CG GLU A 17 10.095 -3.665 -2.888 1.00 0.00 C ATOM 77 CD GLU A 17 11.449 -3.020 -2.583 1.00 0.00 C ATOM 78 OE1 GLU A 17 12.396 -3.756 -2.357 1.00 0.00 O ATOM 79 OE2 GLU A 17 11.517 -1.802 -2.581 1.00 0.00 O ATOM 0 H GLU A 17 7.477 -2.495 -2.105 1.00 0.00 H new ATOM 0 HA GLU A 17 8.049 -5.377 -2.605 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.259 -3.058 -0.988 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.948 -4.670 -0.978 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.238 -4.583 -3.458 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.493 -2.997 -3.505 1.00 0.00 H new ATOM 86 N TRP A 18 7.008 -4.326 0.332 1.00 0.00 N ATOM 87 CA TRP A 18 6.393 -4.873 1.578 1.00 0.00 C ATOM 88 C TRP A 18 4.940 -4.416 1.717 1.00 0.00 C ATOM 89 O TRP A 18 4.055 -5.209 1.974 1.00 0.00 O ATOM 90 CB TRP A 18 7.237 -4.328 2.728 1.00 0.00 C ATOM 91 CG TRP A 18 7.296 -2.838 2.652 1.00 0.00 C ATOM 92 CD1 TRP A 18 8.188 -2.144 1.916 1.00 0.00 C ATOM 93 CD2 TRP A 18 6.454 -1.851 3.317 1.00 0.00 C ATOM 94 NE1 TRP A 18 7.958 -0.790 2.093 1.00 0.00 N ATOM 95 CE2 TRP A 18 6.897 -0.560 2.947 1.00 0.00 C ATOM 96 CE3 TRP A 18 5.360 -1.950 4.199 1.00 0.00 C ATOM 97 CZ2 TRP A 18 6.278 0.593 3.434 1.00 0.00 C ATOM 98 CZ3 TRP A 18 4.736 -0.792 4.690 1.00 0.00 C ATOM 99 CH2 TRP A 18 5.196 0.477 4.310 1.00 0.00 C ATOM 0 H TRP A 18 7.124 -3.313 0.307 1.00 0.00 H new ATOM 0 HA TRP A 18 6.377 -5.963 1.568 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.809 -4.636 3.682 1.00 0.00 H new ATOM 0 HB3 TRP A 18 8.244 -4.744 2.681 1.00 0.00 H new ATOM 0 HD1 TRP A 18 8.956 -2.574 1.291 1.00 0.00 H new ATOM 0 HE1 TRP A 18 8.505 -0.053 1.648 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.999 -2.923 4.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 6.633 1.568 3.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 3.897 -0.879 5.364 1.00 0.00 H new ATOM 0 HH2 TRP A 18 4.714 1.364 4.694 1.00 0.00 H new ATOM 110 N THR A 19 4.679 -3.149 1.552 1.00 0.00 N ATOM 111 CA THR A 19 3.280 -2.660 1.681 1.00 0.00 C ATOM 112 C THR A 19 2.380 -3.418 0.704 1.00 0.00 C ATOM 113 O THR A 19 1.219 -3.663 0.968 1.00 0.00 O ATOM 114 CB THR A 19 3.347 -1.186 1.304 1.00 0.00 C ATOM 115 OG1 THR A 19 4.297 -0.529 2.130 1.00 0.00 O ATOM 116 CG2 THR A 19 1.972 -0.544 1.489 1.00 0.00 C ATOM 0 H THR A 19 5.373 -2.434 1.334 1.00 0.00 H new ATOM 0 HA THR A 19 2.873 -2.808 2.681 1.00 0.00 H new ATOM 0 HB THR A 19 3.648 -1.092 0.261 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.644 -1.160 2.795 1.00 0.00 H new ATOM 0 HG21 THR A 19 2.023 0.511 1.218 1.00 0.00 H new ATOM 0 HG22 THR A 19 1.246 -1.048 0.850 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.664 -0.637 2.531 1.00 0.00 H new ATOM 124 N LEU A 20 2.915 -3.789 -0.426 1.00 0.00 N ATOM 125 CA LEU A 20 2.108 -4.532 -1.431 1.00 0.00 C ATOM 126 C LEU A 20 1.308 -5.639 -0.742 1.00 0.00 C ATOM 127 O LEU A 20 0.111 -5.748 -0.907 1.00 0.00 O ATOM 128 CB LEU A 20 3.138 -5.124 -2.390 1.00 0.00 C ATOM 129 CG LEU A 20 2.454 -5.527 -3.695 1.00 0.00 C ATOM 130 CD1 LEU A 20 2.273 -4.290 -4.577 1.00 0.00 C ATOM 131 CD2 LEU A 20 3.324 -6.549 -4.426 1.00 0.00 C ATOM 0 H LEU A 20 3.882 -3.608 -0.697 1.00 0.00 H new ATOM 0 HA LEU A 20 1.388 -3.897 -1.947 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.924 -4.396 -2.590 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.616 -5.992 -1.935 1.00 0.00 H new ATOM 0 HG LEU A 20 1.480 -5.965 -3.478 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.785 -4.576 -5.509 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.657 -3.558 -4.055 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.248 -3.854 -4.797 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.839 -6.839 -5.358 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.297 -6.109 -4.645 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.458 -7.429 -3.797 1.00 0.00 H new ATOM 143 N GLU A 21 1.961 -6.462 0.035 1.00 0.00 N ATOM 144 CA GLU A 21 1.227 -7.555 0.733 1.00 0.00 C ATOM 145 C GLU A 21 0.272 -6.969 1.777 1.00 0.00 C ATOM 146 O GLU A 21 -0.769 -7.528 2.056 1.00 0.00 O ATOM 147 CB GLU A 21 2.306 -8.403 1.407 1.00 0.00 C ATOM 148 CG GLU A 21 1.634 -9.474 2.269 1.00 0.00 C ATOM 149 CD GLU A 21 2.697 -10.259 3.040 1.00 0.00 C ATOM 150 OE1 GLU A 21 3.864 -10.120 2.711 1.00 0.00 O ATOM 151 OE2 GLU A 21 2.327 -10.985 3.947 1.00 0.00 O ATOM 0 H GLU A 21 2.964 -6.425 0.215 1.00 0.00 H new ATOM 0 HA GLU A 21 0.622 -8.146 0.045 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.942 -8.870 0.655 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.949 -7.774 2.022 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.936 -9.009 2.965 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.054 -10.150 1.640 1.00 0.00 H new ATOM 158 N LEU A 22 0.609 -5.846 2.357 1.00 0.00 N ATOM 159 CA LEU A 22 -0.301 -5.246 3.374 1.00 0.00 C ATOM 160 C LEU A 22 -1.675 -5.004 2.754 1.00 0.00 C ATOM 161 O LEU A 22 -2.695 -5.198 3.387 1.00 0.00 O ATOM 162 CB LEU A 22 0.341 -3.918 3.781 1.00 0.00 C ATOM 163 CG LEU A 22 -0.425 -3.338 4.973 1.00 0.00 C ATOM 164 CD1 LEU A 22 0.476 -3.336 6.209 1.00 0.00 C ATOM 165 CD2 LEU A 22 -0.862 -1.905 4.658 1.00 0.00 C ATOM 0 H LEU A 22 1.466 -5.324 2.172 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.437 -5.900 4.236 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.388 -4.071 4.045 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.322 -3.219 2.945 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.306 -3.950 5.166 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.070 -2.923 7.057 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.783 -4.357 6.437 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.359 -2.727 6.015 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.407 -1.495 5.509 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.017 -1.292 4.461 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.508 -1.906 3.780 1.00 0.00 H new ATOM 177 N LEU A 23 -1.714 -4.589 1.518 1.00 0.00 N ATOM 178 CA LEU A 23 -3.027 -4.347 0.864 1.00 0.00 C ATOM 179 C LEU A 23 -3.792 -5.663 0.734 1.00 0.00 C ATOM 180 O LEU A 23 -5.002 -5.680 0.658 1.00 0.00 O ATOM 181 CB LEU A 23 -2.706 -3.780 -0.515 1.00 0.00 C ATOM 182 CG LEU A 23 -2.198 -2.343 -0.369 1.00 0.00 C ATOM 183 CD1 LEU A 23 -1.865 -1.775 -1.751 1.00 0.00 C ATOM 184 CD2 LEU A 23 -3.279 -1.486 0.295 1.00 0.00 C ATOM 0 H LEU A 23 -0.896 -4.408 0.936 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.649 -3.662 1.440 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.953 -4.395 -1.007 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.595 -3.801 -1.145 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.300 -2.335 0.249 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.503 -0.752 -1.646 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.094 -2.386 -2.219 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.760 -1.782 -2.372 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.919 -0.463 0.400 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.178 -1.493 -0.321 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.511 -1.891 1.280 1.00 0.00 H new ATOM 196 N GLU A 24 -3.100 -6.770 0.718 1.00 0.00 N ATOM 197 CA GLU A 24 -3.816 -8.070 0.608 1.00 0.00 C ATOM 198 C GLU A 24 -4.907 -8.113 1.678 1.00 0.00 C ATOM 199 O GLU A 24 -5.888 -8.817 1.555 1.00 0.00 O ATOM 200 CB GLU A 24 -2.757 -9.146 0.853 1.00 0.00 C ATOM 201 CG GLU A 24 -1.722 -9.107 -0.274 1.00 0.00 C ATOM 202 CD GLU A 24 -0.730 -10.260 -0.104 1.00 0.00 C ATOM 203 OE1 GLU A 24 -0.834 -10.964 0.887 1.00 0.00 O ATOM 204 OE2 GLU A 24 0.116 -10.420 -0.968 1.00 0.00 O ATOM 0 H GLU A 24 -2.083 -6.830 0.776 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.293 -8.217 -0.361 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.270 -8.981 1.814 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.225 -10.129 0.898 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.220 -9.183 -1.241 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.193 -8.154 -0.262 1.00 0.00 H new ATOM 211 N GLU A 25 -4.750 -7.333 2.714 1.00 0.00 N ATOM 212 CA GLU A 25 -5.787 -7.291 3.780 1.00 0.00 C ATOM 213 C GLU A 25 -6.956 -6.441 3.280 1.00 0.00 C ATOM 214 O GLU A 25 -8.090 -6.614 3.686 1.00 0.00 O ATOM 215 CB GLU A 25 -5.108 -6.627 4.979 1.00 0.00 C ATOM 216 CG GLU A 25 -3.819 -7.378 5.316 1.00 0.00 C ATOM 217 CD GLU A 25 -4.149 -8.831 5.652 1.00 0.00 C ATOM 218 OE1 GLU A 25 -5.045 -9.043 6.453 1.00 0.00 O ATOM 219 OE2 GLU A 25 -3.503 -9.708 5.104 1.00 0.00 O ATOM 0 H GLU A 25 -3.947 -6.723 2.866 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.172 -8.275 4.046 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.885 -5.584 4.753 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.779 -6.631 5.838 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.130 -7.336 4.472 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -3.319 -6.903 6.160 1.00 0.00 H new ATOM 226 N LEU A 26 -6.678 -5.533 2.382 1.00 0.00 N ATOM 227 CA LEU A 26 -7.752 -4.672 1.821 1.00 0.00 C ATOM 228 C LEU A 26 -8.452 -5.412 0.678 1.00 0.00 C ATOM 229 O LEU A 26 -9.652 -5.322 0.506 1.00 0.00 O ATOM 230 CB LEU A 26 -7.023 -3.433 1.303 1.00 0.00 C ATOM 231 CG LEU A 26 -6.619 -2.552 2.487 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.069 -1.220 1.970 1.00 0.00 C ATOM 233 CD2 LEU A 26 -7.840 -2.293 3.373 1.00 0.00 C ATOM 0 H LEU A 26 -5.745 -5.352 2.012 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.518 -4.412 2.552 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.140 -3.727 0.736 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.667 -2.875 0.623 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.850 -3.059 3.070 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.781 -0.593 2.814 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.198 -1.405 1.342 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.836 -0.712 1.385 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.551 -1.665 4.216 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.611 -1.787 2.791 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.229 -3.242 3.743 1.00 0.00 H new ATOM 245 N LYS A 27 -7.707 -6.157 -0.096 1.00 0.00 N ATOM 246 CA LYS A 27 -8.319 -6.920 -1.220 1.00 0.00 C ATOM 247 C LYS A 27 -9.357 -7.892 -0.668 1.00 0.00 C ATOM 248 O LYS A 27 -10.457 -7.998 -1.172 1.00 0.00 O ATOM 249 CB LYS A 27 -7.160 -7.693 -1.843 1.00 0.00 C ATOM 250 CG LYS A 27 -7.643 -8.440 -3.085 1.00 0.00 C ATOM 251 CD LYS A 27 -6.820 -9.719 -3.253 1.00 0.00 C ATOM 252 CE LYS A 27 -7.654 -10.925 -2.813 1.00 0.00 C ATOM 253 NZ LYS A 27 -7.917 -10.700 -1.364 1.00 0.00 N ATOM 0 H LYS A 27 -6.698 -6.269 0.004 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.819 -6.275 -1.943 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.356 -7.007 -2.110 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.751 -8.398 -1.120 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.701 -8.684 -2.989 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.540 -7.808 -3.967 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.516 -9.834 -4.293 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.908 -9.658 -2.659 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.584 -10.990 -3.378 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.116 -11.859 -2.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.939 -11.614 -0.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.163 -10.107 -0.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.833 -10.221 -1.248 1.00 0.00 H new ATOM 267 N SER A 28 -9.016 -8.596 0.376 1.00 0.00 N ATOM 268 CA SER A 28 -9.990 -9.551 0.969 1.00 0.00 C ATOM 269 C SER A 28 -11.263 -8.786 1.324 1.00 0.00 C ATOM 270 O SER A 28 -12.363 -9.264 1.135 1.00 0.00 O ATOM 271 CB SER A 28 -9.303 -10.099 2.220 1.00 0.00 C ATOM 272 OG SER A 28 -10.094 -11.138 2.779 1.00 0.00 O ATOM 0 H SER A 28 -8.109 -8.551 0.841 1.00 0.00 H new ATOM 0 HA SER A 28 -10.269 -10.361 0.296 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.313 -10.477 1.967 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.163 -9.301 2.950 1.00 0.00 H new ATOM 0 HG SER A 28 -9.653 -11.490 3.580 1.00 0.00 H new ATOM 278 N GLU A 29 -11.118 -7.580 1.805 1.00 0.00 N ATOM 279 CA GLU A 29 -12.317 -6.768 2.132 1.00 0.00 C ATOM 280 C GLU A 29 -13.066 -6.488 0.835 1.00 0.00 C ATOM 281 O GLU A 29 -14.230 -6.806 0.691 1.00 0.00 O ATOM 282 CB GLU A 29 -11.775 -5.475 2.735 1.00 0.00 C ATOM 283 CG GLU A 29 -11.389 -5.715 4.193 1.00 0.00 C ATOM 284 CD GLU A 29 -10.610 -4.507 4.716 1.00 0.00 C ATOM 285 OE1 GLU A 29 -10.511 -3.533 3.988 1.00 0.00 O ATOM 286 OE2 GLU A 29 -10.127 -4.576 5.833 1.00 0.00 O ATOM 0 H GLU A 29 -10.222 -7.126 1.984 1.00 0.00 H new ATOM 0 HA GLU A 29 -13.002 -7.262 2.822 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.908 -5.133 2.170 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.527 -4.689 2.672 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.283 -5.874 4.796 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.783 -6.617 4.277 1.00 0.00 H new ATOM 293 N ALA A 30 -12.390 -5.923 -0.130 1.00 0.00 N ATOM 294 CA ALA A 30 -13.052 -5.657 -1.434 1.00 0.00 C ATOM 295 C ALA A 30 -13.615 -6.972 -1.955 1.00 0.00 C ATOM 296 O ALA A 30 -14.742 -7.048 -2.404 1.00 0.00 O ATOM 297 CB ALA A 30 -11.947 -5.136 -2.350 1.00 0.00 C ATOM 0 H ALA A 30 -11.413 -5.636 -0.070 1.00 0.00 H new ATOM 0 HA ALA A 30 -13.870 -4.939 -1.368 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -12.363 -4.918 -3.334 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -11.521 -4.227 -1.926 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.167 -5.891 -2.445 1.00 0.00 H new ATOM 303 N VAL A 31 -12.845 -8.023 -1.863 1.00 0.00 N ATOM 304 CA VAL A 31 -13.352 -9.343 -2.314 1.00 0.00 C ATOM 305 C VAL A 31 -14.494 -9.757 -1.389 1.00 0.00 C ATOM 306 O VAL A 31 -15.397 -10.476 -1.768 1.00 0.00 O ATOM 307 CB VAL A 31 -12.166 -10.297 -2.180 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.657 -11.741 -2.309 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.152 -9.999 -3.285 1.00 0.00 C ATOM 0 H VAL A 31 -11.893 -8.021 -1.497 1.00 0.00 H new ATOM 0 HA VAL A 31 -13.731 -9.337 -3.336 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.694 -10.162 -1.207 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.812 -12.423 -2.214 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.382 -11.950 -1.523 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.127 -11.880 -3.283 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.304 -10.678 -3.193 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.623 -10.137 -4.258 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -10.805 -8.970 -3.192 1.00 0.00 H new ATOM 319 N ARG A 32 -14.459 -9.278 -0.173 1.00 0.00 N ATOM 320 CA ARG A 32 -15.537 -9.602 0.799 1.00 0.00 C ATOM 321 C ARG A 32 -16.762 -8.735 0.509 1.00 0.00 C ATOM 322 O ARG A 32 -17.890 -9.148 0.690 1.00 0.00 O ATOM 323 CB ARG A 32 -14.949 -9.240 2.163 1.00 0.00 C ATOM 324 CG ARG A 32 -14.224 -10.449 2.747 1.00 0.00 C ATOM 325 CD ARG A 32 -13.173 -9.973 3.752 1.00 0.00 C ATOM 326 NE ARG A 32 -12.446 -11.208 4.161 1.00 0.00 N ATOM 327 CZ ARG A 32 -12.921 -11.959 5.115 1.00 0.00 C ATOM 328 NH1 ARG A 32 -12.850 -11.562 6.357 1.00 0.00 N ATOM 329 NH2 ARG A 32 -13.469 -13.109 4.830 1.00 0.00 N ATOM 0 H ARG A 32 -13.723 -8.672 0.188 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.851 -10.645 0.749 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.258 -8.403 2.061 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -15.742 -8.918 2.838 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.937 -11.113 3.236 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.749 -11.022 1.951 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.496 -9.247 3.302 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.638 -9.486 4.609 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.576 -11.466 3.694 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.423 -10.664 6.582 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.222 -12.150 7.103 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -13.526 -13.421 3.860 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.840 -13.696 5.577 1.00 0.00 H new ATOM 343 N HIS A 33 -16.538 -7.527 0.070 1.00 0.00 N ATOM 344 CA HIS A 33 -17.676 -6.608 -0.224 1.00 0.00 C ATOM 345 C HIS A 33 -17.549 -6.046 -1.643 1.00 0.00 C ATOM 346 O HIS A 33 -17.522 -4.833 -1.778 1.00 0.00 O ATOM 347 CB HIS A 33 -17.540 -5.486 0.806 1.00 0.00 C ATOM 348 CG HIS A 33 -17.242 -6.082 2.156 1.00 0.00 C ATOM 349 ND1 HIS A 33 -18.240 -6.555 2.994 1.00 0.00 N ATOM 350 CD2 HIS A 33 -16.059 -6.300 2.819 1.00 0.00 C ATOM 351 CE1 HIS A 33 -17.644 -7.030 4.103 1.00 0.00 C ATOM 352 NE2 HIS A 33 -16.316 -6.899 4.049 1.00 0.00 N ATOM 353 OXT HIS A 33 -17.481 -6.836 -2.570 1.00 0.00 O ATOM 0 H HIS A 33 -15.612 -7.134 -0.099 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.642 -7.109 -0.166 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -16.742 -4.803 0.513 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.460 -4.903 0.848 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -15.079 -6.046 2.443 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -18.176 -7.465 4.936 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -15.636 -7.178 4.757 1.00 0.00 H new TER 361 HIS A 33