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 USER MOD Set 1.2: A 16 ASN : amide:sc= -9.41! C(o=-9.4!,f=-12!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0312 USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= -1.02 (180deg=-2.72!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -4.01 K(o=-4,f=-2.9!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 12 11.159 3.757 -5.538 1.00 0.00 C HETATM 2 O ACE A 12 10.640 4.492 -4.721 1.00 0.00 O HETATM 3 CH3 ACE A 12 12.525 4.082 -6.145 1.00 0.00 C HETATM 0 H1 ACE A 12 13.226 3.281 -5.913 1.00 0.00 H new HETATM 0 H2 ACE A 12 12.429 4.178 -7.227 1.00 0.00 H new HETATM 0 H3 ACE A 12 12.894 5.019 -5.729 1.00 0.00 H new ATOM 7 N GLU A 13 10.574 2.660 -5.928 1.00 0.00 N ATOM 8 CA GLU A 13 9.243 2.288 -5.372 1.00 0.00 C ATOM 9 C GLU A 13 9.314 0.900 -4.727 1.00 0.00 C ATOM 10 O GLU A 13 8.517 0.033 -5.021 1.00 0.00 O ATOM 11 CB GLU A 13 8.302 2.285 -6.575 1.00 0.00 C ATOM 12 CG GLU A 13 8.400 3.631 -7.299 1.00 0.00 C ATOM 13 CD GLU A 13 7.581 3.578 -8.589 1.00 0.00 C ATOM 14 OE1 GLU A 13 7.407 2.490 -9.112 1.00 0.00 O ATOM 15 OE2 GLU A 13 7.140 4.626 -9.032 1.00 0.00 O ATOM 0 H GLU A 13 10.959 2.004 -6.608 1.00 0.00 H new ATOM 0 HA GLU A 13 8.904 2.977 -4.598 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.564 1.474 -7.254 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.277 2.108 -6.249 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.032 4.430 -6.655 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.441 3.859 -7.526 1.00 0.00 H new ATOM 22 N PRO A 14 10.280 0.745 -3.864 1.00 0.00 N ATOM 23 CA PRO A 14 10.484 -0.545 -3.154 1.00 0.00 C ATOM 24 C PRO A 14 9.384 -0.771 -2.110 1.00 0.00 C ATOM 25 O PRO A 14 9.005 -1.889 -1.823 1.00 0.00 O ATOM 26 CB PRO A 14 11.835 -0.362 -2.469 1.00 0.00 C ATOM 27 CG PRO A 14 11.984 1.117 -2.311 1.00 0.00 C ATOM 28 CD PRO A 14 11.270 1.753 -3.472 1.00 0.00 C ATOM 0 HA PRO A 14 10.452 -1.406 -3.822 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.861 -0.868 -1.504 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.643 -0.779 -3.070 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.556 1.450 -1.365 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.036 1.401 -2.302 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.795 2.691 -3.185 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.956 1.980 -4.288 1.00 0.00 H new ATOM 36 N TYR A 15 8.880 0.285 -1.532 1.00 0.00 N ATOM 37 CA TYR A 15 7.815 0.139 -0.496 1.00 0.00 C ATOM 38 C TYR A 15 6.584 -0.566 -1.072 1.00 0.00 C ATOM 39 O TYR A 15 5.807 -1.155 -0.347 1.00 0.00 O ATOM 40 CB TYR A 15 7.464 1.569 -0.089 1.00 0.00 C ATOM 41 CG TYR A 15 6.977 2.330 -1.298 1.00 0.00 C ATOM 42 CD1 TYR A 15 5.663 2.159 -1.752 1.00 0.00 C ATOM 43 CD2 TYR A 15 7.839 3.209 -1.966 1.00 0.00 C ATOM 44 CE1 TYR A 15 5.212 2.867 -2.872 1.00 0.00 C ATOM 45 CE2 TYR A 15 7.387 3.916 -3.086 1.00 0.00 C ATOM 46 CZ TYR A 15 6.073 3.745 -3.540 1.00 0.00 C ATOM 47 OH TYR A 15 5.627 4.442 -4.644 1.00 0.00 O ATOM 0 H TYR A 15 9.160 1.245 -1.732 1.00 0.00 H new ATOM 0 HA TYR A 15 8.151 -0.463 0.348 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.695 1.560 0.683 1.00 0.00 H new ATOM 0 HB3 TYR A 15 8.338 2.062 0.337 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.998 1.481 -1.238 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.852 3.341 -1.617 1.00 0.00 H new ATOM 0 HE1 TYR A 15 4.198 2.736 -3.221 1.00 0.00 H new ATOM 0 HE2 TYR A 15 8.052 4.594 -3.601 1.00 0.00 H new ATOM 0 HH TYR A 15 6.350 5.008 -4.988 1.00 0.00 H new ATOM 57 N ASN A 16 6.394 -0.505 -2.363 1.00 0.00 N ATOM 58 CA ASN A 16 5.203 -1.170 -2.976 1.00 0.00 C ATOM 59 C ASN A 16 4.944 -2.524 -2.309 1.00 0.00 C ATOM 60 O ASN A 16 3.869 -2.783 -1.808 1.00 0.00 O ATOM 61 CB ASN A 16 5.565 -1.370 -4.450 1.00 0.00 C ATOM 62 CG ASN A 16 5.694 -0.014 -5.152 1.00 0.00 C ATOM 63 OD1 ASN A 16 6.458 0.124 -6.087 1.00 0.00 O ATOM 64 ND2 ASN A 16 4.975 0.998 -4.749 1.00 0.00 N ATOM 0 H ASN A 16 7.009 -0.025 -3.020 1.00 0.00 H new ATOM 0 HA ASN A 16 4.299 -0.573 -2.853 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.503 -1.920 -4.530 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.800 -1.971 -4.942 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.056 1.900 -5.218 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.332 0.887 -3.965 1.00 0.00 H new ATOM 71 N GLU A 17 5.919 -3.389 -2.305 1.00 0.00 N ATOM 72 CA GLU A 17 5.727 -4.728 -1.676 1.00 0.00 C ATOM 73 C GLU A 17 5.414 -4.586 -0.184 1.00 0.00 C ATOM 74 O GLU A 17 4.770 -5.431 0.404 1.00 0.00 O ATOM 75 CB GLU A 17 7.056 -5.451 -1.879 1.00 0.00 C ATOM 76 CG GLU A 17 7.286 -5.684 -3.372 1.00 0.00 C ATOM 77 CD GLU A 17 8.661 -6.319 -3.582 1.00 0.00 C ATOM 78 OE1 GLU A 17 9.393 -6.433 -2.613 1.00 0.00 O ATOM 79 OE2 GLU A 17 8.959 -6.680 -4.709 1.00 0.00 O ATOM 0 H GLU A 17 6.841 -3.228 -2.710 1.00 0.00 H new ATOM 0 HA GLU A 17 4.891 -5.271 -2.117 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.871 -4.860 -1.462 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.049 -6.403 -1.348 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.508 -6.333 -3.774 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.223 -4.740 -3.912 1.00 0.00 H new ATOM 86 N TRP A 18 5.862 -3.529 0.435 1.00 0.00 N ATOM 87 CA TRP A 18 5.580 -3.353 1.889 1.00 0.00 C ATOM 88 C TRP A 18 4.130 -2.905 2.096 1.00 0.00 C ATOM 89 O TRP A 18 3.462 -3.341 3.013 1.00 0.00 O ATOM 90 CB TRP A 18 6.549 -2.270 2.366 1.00 0.00 C ATOM 91 CG TRP A 18 6.359 -2.058 3.835 1.00 0.00 C ATOM 92 CD1 TRP A 18 7.227 -2.450 4.798 1.00 0.00 C ATOM 93 CD2 TRP A 18 5.245 -1.421 4.522 1.00 0.00 C ATOM 94 NE1 TRP A 18 6.715 -2.091 6.033 1.00 0.00 N ATOM 95 CE2 TRP A 18 5.494 -1.455 5.915 1.00 0.00 C ATOM 96 CE3 TRP A 18 4.054 -0.821 4.078 1.00 0.00 C ATOM 97 CZ2 TRP A 18 4.591 -0.915 6.833 1.00 0.00 C ATOM 98 CZ3 TRP A 18 3.143 -0.277 4.998 1.00 0.00 C ATOM 99 CH2 TRP A 18 3.410 -0.324 6.372 1.00 0.00 C ATOM 0 H TRP A 18 6.407 -2.784 0.002 1.00 0.00 H new ATOM 0 HA TRP A 18 5.711 -4.282 2.444 1.00 0.00 H new ATOM 0 HB2 TRP A 18 7.577 -2.567 2.158 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.370 -1.341 1.825 1.00 0.00 H new ATOM 0 HD1 TRP A 18 8.165 -2.959 4.630 1.00 0.00 H new ATOM 0 HE1 TRP A 18 7.182 -2.274 6.921 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.838 -0.778 3.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.803 -0.953 7.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 2.231 0.180 4.644 1.00 0.00 H new ATOM 0 HH2 TRP A 18 2.705 0.095 7.075 1.00 0.00 H new ATOM 110 N THR A 19 3.635 -2.039 1.253 1.00 0.00 N ATOM 111 CA THR A 19 2.228 -1.569 1.409 1.00 0.00 C ATOM 112 C THR A 19 1.291 -2.422 0.550 1.00 0.00 C ATOM 113 O THR A 19 0.250 -2.856 0.997 1.00 0.00 O ATOM 114 CB THR A 19 2.232 -0.117 0.930 1.00 0.00 C ATOM 115 OG1 THR A 19 3.568 0.370 0.914 1.00 0.00 O ATOM 116 CG2 THR A 19 1.380 0.734 1.873 1.00 0.00 C ATOM 0 H THR A 19 4.143 -1.637 0.465 1.00 0.00 H new ATOM 0 HA THR A 19 1.877 -1.650 2.438 1.00 0.00 H new ATOM 0 HB THR A 19 1.816 -0.061 -0.076 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.573 1.300 0.606 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.383 1.769 1.532 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.357 0.357 1.880 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.792 0.683 2.881 1.00 0.00 H new ATOM 124 N LEU A 20 1.651 -2.674 -0.679 1.00 0.00 N ATOM 125 CA LEU A 20 0.768 -3.509 -1.540 1.00 0.00 C ATOM 126 C LEU A 20 0.307 -4.733 -0.751 1.00 0.00 C ATOM 127 O LEU A 20 -0.867 -5.038 -0.684 1.00 0.00 O ATOM 128 CB LEU A 20 1.632 -3.921 -2.730 1.00 0.00 C ATOM 129 CG LEU A 20 1.886 -2.697 -3.610 1.00 0.00 C ATOM 130 CD1 LEU A 20 2.746 -3.096 -4.809 1.00 0.00 C ATOM 131 CD2 LEU A 20 0.549 -2.144 -4.102 1.00 0.00 C ATOM 0 H LEU A 20 2.509 -2.342 -1.120 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.125 -2.977 -1.869 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.578 -4.337 -2.382 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.133 -4.701 -3.305 1.00 0.00 H new ATOM 0 HG LEU A 20 2.407 -1.934 -3.032 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.926 -2.222 -5.435 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.698 -3.493 -4.458 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.228 -3.858 -5.391 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.725 -1.271 -4.730 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.030 -2.908 -4.680 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.063 -1.858 -3.247 1.00 0.00 H new ATOM 143 N GLU A 21 1.225 -5.426 -0.132 1.00 0.00 N ATOM 144 CA GLU A 21 0.839 -6.615 0.675 1.00 0.00 C ATOM 145 C GLU A 21 0.018 -6.157 1.881 1.00 0.00 C ATOM 146 O GLU A 21 -0.768 -6.903 2.432 1.00 0.00 O ATOM 147 CB GLU A 21 2.160 -7.241 1.120 1.00 0.00 C ATOM 148 CG GLU A 21 1.877 -8.473 1.984 1.00 0.00 C ATOM 149 CD GLU A 21 3.199 -9.052 2.494 1.00 0.00 C ATOM 150 OE1 GLU A 21 3.822 -8.409 3.323 1.00 0.00 O ATOM 151 OE2 GLU A 21 3.566 -10.124 2.044 1.00 0.00 O ATOM 0 H GLU A 21 2.224 -5.219 -0.151 1.00 0.00 H new ATOM 0 HA GLU A 21 0.231 -7.328 0.118 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.752 -7.523 0.250 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.747 -6.516 1.684 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.238 -8.202 2.824 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.339 -9.222 1.403 1.00 0.00 H new ATOM 158 N LEU A 22 0.183 -4.924 2.282 1.00 0.00 N ATOM 159 CA LEU A 22 -0.601 -4.406 3.438 1.00 0.00 C ATOM 160 C LEU A 22 -2.073 -4.327 3.036 1.00 0.00 C ATOM 161 O LEU A 22 -2.965 -4.494 3.846 1.00 0.00 O ATOM 162 CB LEU A 22 -0.039 -3.008 3.713 1.00 0.00 C ATOM 163 CG LEU A 22 -0.597 -2.478 5.035 1.00 0.00 C ATOM 164 CD1 LEU A 22 -2.096 -2.210 4.886 1.00 0.00 C ATOM 165 CD2 LEU A 22 -0.369 -3.513 6.138 1.00 0.00 C ATOM 0 H LEU A 22 0.826 -4.255 1.859 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.529 -5.040 4.322 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.050 -3.045 3.756 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.303 -2.333 2.899 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.088 -1.551 5.298 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.494 -1.832 5.828 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.257 -1.470 4.102 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.607 -3.136 4.622 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.767 -3.135 7.080 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.877 -4.441 5.876 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.699 -3.701 6.245 1.00 0.00 H new ATOM 177 N LEU A 23 -2.326 -4.091 1.777 1.00 0.00 N ATOM 178 CA LEU A 23 -3.730 -4.018 1.295 1.00 0.00 C ATOM 179 C LEU A 23 -4.146 -5.377 0.732 1.00 0.00 C ATOM 180 O LEU A 23 -5.316 -5.678 0.608 1.00 0.00 O ATOM 181 CB LEU A 23 -3.727 -2.964 0.189 1.00 0.00 C ATOM 182 CG LEU A 23 -3.613 -1.569 0.809 1.00 0.00 C ATOM 183 CD1 LEU A 23 -2.143 -1.249 1.076 1.00 0.00 C ATOM 184 CD2 LEU A 23 -4.193 -0.532 -0.155 1.00 0.00 C ATOM 0 H LEU A 23 -1.615 -3.945 1.060 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.429 -3.761 2.091 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.894 -3.139 -0.492 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.641 -3.038 -0.400 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.167 -1.543 1.747 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.061 -0.256 1.517 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.729 -1.987 1.763 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.589 -1.276 0.138 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.112 0.461 0.287 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.639 -0.558 -1.094 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.242 -0.759 -0.346 1.00 0.00 H new ATOM 196 N GLU A 24 -3.190 -6.207 0.398 1.00 0.00 N ATOM 197 CA GLU A 24 -3.531 -7.549 -0.145 1.00 0.00 C ATOM 198 C GLU A 24 -4.575 -8.194 0.759 1.00 0.00 C ATOM 199 O GLU A 24 -5.400 -8.973 0.324 1.00 0.00 O ATOM 200 CB GLU A 24 -2.221 -8.336 -0.119 1.00 0.00 C ATOM 201 CG GLU A 24 -1.427 -8.040 -1.393 1.00 0.00 C ATOM 202 CD GLU A 24 -0.307 -9.070 -1.547 1.00 0.00 C ATOM 203 OE1 GLU A 24 0.052 -9.679 -0.553 1.00 0.00 O ATOM 204 OE2 GLU A 24 0.174 -9.232 -2.656 1.00 0.00 O ATOM 0 H GLU A 24 -2.192 -6.011 0.479 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.946 -7.512 -1.152 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.636 -8.062 0.759 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.427 -9.404 -0.045 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.086 -8.071 -2.261 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.008 -7.035 -1.348 1.00 0.00 H new ATOM 211 N GLU A 25 -4.556 -7.851 2.016 1.00 0.00 N ATOM 212 CA GLU A 25 -5.559 -8.418 2.957 1.00 0.00 C ATOM 213 C GLU A 25 -6.832 -7.573 2.894 1.00 0.00 C ATOM 214 O GLU A 25 -7.917 -8.040 3.177 1.00 0.00 O ATOM 215 CB GLU A 25 -4.913 -8.337 4.341 1.00 0.00 C ATOM 216 CG GLU A 25 -4.745 -6.871 4.744 1.00 0.00 C ATOM 217 CD GLU A 25 -3.889 -6.788 6.011 1.00 0.00 C ATOM 218 OE1 GLU A 25 -4.379 -7.175 7.059 1.00 0.00 O ATOM 219 OE2 GLU A 25 -2.760 -6.338 5.910 1.00 0.00 O ATOM 0 H GLU A 25 -3.888 -7.202 2.432 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.834 -9.445 2.716 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.531 -8.857 5.073 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -3.944 -8.835 4.331 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.274 -6.312 3.936 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.720 -6.416 4.920 1.00 0.00 H new ATOM 226 N LEU A 26 -6.707 -6.331 2.502 1.00 0.00 N ATOM 227 CA LEU A 26 -7.909 -5.460 2.395 1.00 0.00 C ATOM 228 C LEU A 26 -8.686 -5.841 1.136 1.00 0.00 C ATOM 229 O LEU A 26 -9.897 -5.749 1.086 1.00 0.00 O ATOM 230 CB LEU A 26 -7.367 -4.034 2.288 1.00 0.00 C ATOM 231 CG LEU A 26 -6.908 -3.552 3.665 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.284 -2.160 3.535 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.108 -3.487 4.613 1.00 0.00 C ATOM 0 H LEU A 26 -5.824 -5.885 2.252 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.584 -5.561 3.245 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.534 -4.003 1.585 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.138 -3.370 1.898 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.169 -4.247 4.064 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.956 -1.815 4.516 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.428 -2.206 2.862 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.023 -1.466 3.135 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.779 -3.143 5.594 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.849 -2.793 4.215 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.552 -4.478 4.706 1.00 0.00 H new ATOM 245 N LYS A 27 -7.994 -6.286 0.122 1.00 0.00 N ATOM 246 CA LYS A 27 -8.687 -6.695 -1.131 1.00 0.00 C ATOM 247 C LYS A 27 -9.629 -7.856 -0.824 1.00 0.00 C ATOM 248 O LYS A 27 -10.787 -7.845 -1.188 1.00 0.00 O ATOM 249 CB LYS A 27 -7.574 -7.149 -2.071 1.00 0.00 C ATOM 250 CG LYS A 27 -8.153 -7.421 -3.460 1.00 0.00 C ATOM 251 CD LYS A 27 -7.305 -8.482 -4.163 1.00 0.00 C ATOM 252 CE LYS A 27 -8.078 -9.801 -4.219 1.00 0.00 C ATOM 253 NZ LYS A 27 -8.360 -10.141 -2.795 1.00 0.00 N ATOM 0 H LYS A 27 -6.979 -6.384 0.108 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.279 -5.891 -1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.801 -6.383 -2.132 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.100 -8.050 -1.681 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.185 -7.761 -3.376 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.167 -6.503 -4.047 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.054 -8.152 -5.171 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.364 -8.622 -3.630 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.000 -9.694 -4.790 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.492 -10.582 -4.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.438 -11.173 -2.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.586 -9.792 -2.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.253 -9.696 -2.502 1.00 0.00 H new ATOM 267 N SER A 28 -9.138 -8.853 -0.139 1.00 0.00 N ATOM 268 CA SER A 28 -10.008 -10.008 0.211 1.00 0.00 C ATOM 269 C SER A 28 -11.258 -9.485 0.907 1.00 0.00 C ATOM 270 O SER A 28 -12.345 -9.998 0.731 1.00 0.00 O ATOM 271 CB SER A 28 -9.174 -10.868 1.164 1.00 0.00 C ATOM 272 OG SER A 28 -8.005 -11.318 0.495 1.00 0.00 O ATOM 0 H SER A 28 -8.175 -8.916 0.192 1.00 0.00 H new ATOM 0 HA SER A 28 -10.326 -10.583 -0.659 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.901 -10.291 2.047 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.760 -11.720 1.509 1.00 0.00 H new ATOM 0 HG SER A 28 -7.470 -11.867 1.105 1.00 0.00 H new ATOM 278 N GLU A 29 -11.112 -8.443 1.678 1.00 0.00 N ATOM 279 CA GLU A 29 -12.292 -7.859 2.363 1.00 0.00 C ATOM 280 C GLU A 29 -13.226 -7.292 1.300 1.00 0.00 C ATOM 281 O GLU A 29 -14.381 -7.656 1.210 1.00 0.00 O ATOM 282 CB GLU A 29 -11.732 -6.744 3.246 1.00 0.00 C ATOM 283 CG GLU A 29 -12.853 -6.141 4.095 1.00 0.00 C ATOM 284 CD GLU A 29 -12.346 -4.868 4.775 1.00 0.00 C ATOM 285 OE1 GLU A 29 -11.167 -4.815 5.086 1.00 0.00 O ATOM 286 OE2 GLU A 29 -13.145 -3.968 4.974 1.00 0.00 O ATOM 0 H GLU A 29 -10.226 -7.973 1.861 1.00 0.00 H new ATOM 0 HA GLU A 29 -12.852 -8.582 2.956 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.947 -7.139 3.891 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.277 -5.971 2.626 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -13.716 -5.913 3.469 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -13.184 -6.860 4.845 1.00 0.00 H new ATOM 293 N ALA A 30 -12.723 -6.426 0.466 1.00 0.00 N ATOM 294 CA ALA A 30 -13.578 -5.871 -0.611 1.00 0.00 C ATOM 295 C ALA A 30 -14.102 -7.032 -1.450 1.00 0.00 C ATOM 296 O ALA A 30 -15.277 -7.117 -1.747 1.00 0.00 O ATOM 297 CB ALA A 30 -12.659 -4.966 -1.430 1.00 0.00 C ATOM 0 H ALA A 30 -11.763 -6.082 0.485 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.437 -5.312 -0.241 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.224 -4.519 -2.248 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.260 -4.178 -0.791 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.837 -5.555 -1.836 1.00 0.00 H new ATOM 303 N VAL A 31 -13.241 -7.953 -1.804 1.00 0.00 N ATOM 304 CA VAL A 31 -13.709 -9.131 -2.586 1.00 0.00 C ATOM 305 C VAL A 31 -14.671 -9.933 -1.712 1.00 0.00 C ATOM 306 O VAL A 31 -15.553 -10.617 -2.195 1.00 0.00 O ATOM 307 CB VAL A 31 -12.453 -9.944 -2.899 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.862 -11.326 -3.415 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.631 -9.224 -3.971 1.00 0.00 C ATOM 0 H VAL A 31 -12.245 -7.939 -1.587 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.229 -8.857 -3.504 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.854 -10.052 -1.995 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.969 -11.909 -3.640 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.449 -11.840 -2.654 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.460 -11.214 -4.320 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.736 -9.804 -4.194 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.228 -9.117 -4.876 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.343 -8.238 -3.607 1.00 0.00 H new ATOM 319 N ARG A 32 -14.515 -9.828 -0.418 1.00 0.00 N ATOM 320 CA ARG A 32 -15.421 -10.548 0.517 1.00 0.00 C ATOM 321 C ARG A 32 -16.720 -9.755 0.659 1.00 0.00 C ATOM 322 O ARG A 32 -17.778 -10.303 0.892 1.00 0.00 O ATOM 323 CB ARG A 32 -14.679 -10.567 1.854 1.00 0.00 C ATOM 324 CG ARG A 32 -13.770 -11.793 1.934 1.00 0.00 C ATOM 325 CD ARG A 32 -12.693 -11.550 2.995 1.00 0.00 C ATOM 326 NE ARG A 32 -11.893 -12.806 3.028 1.00 0.00 N ATOM 327 CZ ARG A 32 -10.915 -12.934 3.883 1.00 0.00 C ATOM 328 NH1 ARG A 32 -10.257 -11.879 4.283 1.00 0.00 N ATOM 329 NH2 ARG A 32 -10.598 -14.116 4.338 1.00 0.00 N ATOM 0 H ARG A 32 -13.791 -9.268 0.032 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.669 -11.552 0.173 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.087 -9.658 1.963 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -15.395 -10.581 2.676 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.354 -12.678 2.187 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.308 -11.982 0.965 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.071 -10.693 2.737 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.138 -11.340 3.968 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.109 -13.566 2.383 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.508 -10.956 3.927 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.493 -11.978 4.951 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.114 -14.938 4.025 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.834 -14.217 5.006 1.00 0.00 H new ATOM 343 N HIS A 33 -16.631 -8.459 0.530 1.00 0.00 N ATOM 344 CA HIS A 33 -17.843 -7.604 0.664 1.00 0.00 C ATOM 345 C HIS A 33 -17.878 -6.565 -0.461 1.00 0.00 C ATOM 346 O HIS A 33 -18.077 -6.959 -1.598 1.00 0.00 O ATOM 347 CB HIS A 33 -17.693 -6.915 2.023 1.00 0.00 C ATOM 348 CG HIS A 33 -17.176 -7.900 3.039 1.00 0.00 C ATOM 349 ND1 HIS A 33 -18.015 -8.770 3.716 1.00 0.00 N ATOM 350 CD2 HIS A 33 -15.908 -8.165 3.498 1.00 0.00 C ATOM 351 CE1 HIS A 33 -17.250 -9.512 4.538 1.00 0.00 C ATOM 352 NE2 HIS A 33 -15.958 -9.184 4.446 1.00 0.00 N ATOM 353 OXT HIS A 33 -17.700 -5.395 -0.165 1.00 0.00 O ATOM 0 H HIS A 33 -15.766 -7.954 0.337 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.766 -8.180 0.598 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.008 -6.071 1.940 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.654 -6.515 2.347 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -15.010 -7.660 3.173 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -17.634 -10.280 5.193 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -15.177 -9.592 4.959 1.00 0.00 H new TER 361 HIS A 33