USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 356 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 9 ASN : amide:sc= -0.415 X(o=-0.42,f=-0.089) USER MOD Set 1.2: A 12 MET CE :methyl -166:sc=-0.00422 (180deg=0) USER MOD Single : A 1 ARG N :NH3+ 153:sc= 0.012 (180deg=-0.129) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 13 LYS NZ :NH3+ 150:sc= -0.124 (180deg=-0.8) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.285 K(o=-0.28,f=-1.7!) USER MOD Single : A 27 GLN : amide:sc= -0.839 K(o=-0.84,f=-4.5!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.0858 X(o=-0.086,f=-0.24) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.187 F(o=-1.2,f=-0.19) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.644 11.382 1.702 1.00 0.00 N ATOM 2 CA ARG A 1 15.074 10.504 2.776 1.00 0.00 C ATOM 3 C ARG A 1 15.963 9.387 2.224 1.00 0.00 C ATOM 4 O ARG A 1 15.775 8.939 1.094 1.00 0.00 O ATOM 5 CB ARG A 1 13.875 9.883 3.494 1.00 0.00 C ATOM 6 CG ARG A 1 14.043 9.962 5.012 1.00 0.00 C ATOM 7 CD ARG A 1 12.919 10.784 5.647 1.00 0.00 C ATOM 8 NE ARG A 1 13.351 11.301 6.964 1.00 0.00 N ATOM 9 CZ ARG A 1 12.811 12.382 7.566 1.00 0.00 C ATOM 10 NH1 ARG A 1 11.813 13.070 6.974 1.00 0.00 N ATOM 11 NH2 ARG A 1 13.276 12.756 8.745 1.00 0.00 N ATOM 0 H1 ARG A 1 13.736 11.822 1.956 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.358 12.123 1.552 1.00 0.00 H new ATOM 0 H3 ARG A 1 14.529 10.831 0.828 1.00 0.00 H new ATOM 0 HA ARG A 1 15.639 11.105 3.489 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.962 10.400 3.198 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.764 8.842 3.191 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.046 8.957 5.434 1.00 0.00 H new ATOM 0 HG3 ARG A 1 15.007 10.411 5.252 1.00 0.00 H new ATOM 0 HD2 ARG A 1 12.649 11.613 4.993 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.028 10.167 5.764 1.00 0.00 H new ATOM 0 HE ARG A 1 14.103 10.810 7.447 1.00 0.00 H new ATOM 0 HH11 ARG A 1 11.460 12.775 6.064 1.00 0.00 H new ATOM 0 HH12 ARG A 1 11.411 13.885 7.437 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.031 12.230 9.186 1.00 0.00 H new ATOM 0 HH22 ARG A 1 12.880 13.570 9.214 1.00 0.00 H new ATOM 24 N GLN A 2 16.914 8.968 3.048 1.00 0.00 N ATOM 25 CA GLN A 2 17.832 7.913 2.657 1.00 0.00 C ATOM 26 C GLN A 2 18.247 8.086 1.193 1.00 0.00 C ATOM 27 O GLN A 2 18.082 7.172 0.387 1.00 0.00 O ATOM 28 CB GLN A 2 17.214 6.533 2.892 1.00 0.00 C ATOM 29 CG GLN A 2 15.698 6.569 2.685 1.00 0.00 C ATOM 30 CD GLN A 2 15.065 5.221 3.040 1.00 0.00 C ATOM 31 OE1 GLN A 2 14.827 4.903 4.193 1.00 0.00 O ATOM 32 NE2 GLN A 2 14.807 4.452 1.986 1.00 0.00 N ATOM 0 H GLN A 2 17.068 9.341 3.985 1.00 0.00 H new ATOM 0 HA GLN A 2 18.724 7.986 3.279 1.00 0.00 H new ATOM 0 HB2 GLN A 2 17.661 5.810 2.210 1.00 0.00 H new ATOM 0 HB3 GLN A 2 17.439 6.198 3.904 1.00 0.00 H new ATOM 0 HG2 GLN A 2 15.261 7.354 3.302 1.00 0.00 H new ATOM 0 HG3 GLN A 2 15.475 6.818 1.648 1.00 0.00 H new ATOM 0 HE21 GLN A 2 15.032 4.781 1.047 1.00 0.00 H new ATOM 0 HE22 GLN A 2 14.384 3.533 2.116 1.00 0.00 H new ATOM 41 N ILE A 3 18.777 9.263 0.897 1.00 0.00 N ATOM 42 CA ILE A 3 19.216 9.567 -0.454 1.00 0.00 C ATOM 43 C ILE A 3 20.709 9.258 -0.582 1.00 0.00 C ATOM 44 O ILE A 3 21.304 9.474 -1.636 1.00 0.00 O ATOM 45 CB ILE A 3 18.852 11.006 -0.825 1.00 0.00 C ATOM 46 CG1 ILE A 3 17.813 11.575 0.143 1.00 0.00 C ATOM 47 CG2 ILE A 3 18.390 11.096 -2.281 1.00 0.00 C ATOM 48 CD1 ILE A 3 18.489 12.238 1.345 1.00 0.00 C ATOM 0 H ILE A 3 18.912 10.018 1.570 1.00 0.00 H new ATOM 0 HA ILE A 3 18.696 8.935 -1.174 1.00 0.00 H new ATOM 0 HB ILE A 3 19.748 11.620 -0.733 1.00 0.00 H new ATOM 0 HG12 ILE A 3 17.188 12.303 -0.375 1.00 0.00 H new ATOM 0 HG13 ILE A 3 17.155 10.777 0.486 1.00 0.00 H new ATOM 0 HG21 ILE A 3 18.137 12.129 -2.519 1.00 0.00 H new ATOM 0 HG22 ILE A 3 19.191 10.757 -2.938 1.00 0.00 H new ATOM 0 HG23 ILE A 3 17.512 10.466 -2.424 1.00 0.00 H new ATOM 0 HD11 ILE A 3 17.728 12.634 2.018 1.00 0.00 H new ATOM 0 HD12 ILE A 3 19.093 11.501 1.875 1.00 0.00 H new ATOM 0 HD13 ILE A 3 19.128 13.051 1.000 1.00 0.00 H new ATOM 60 N LYS A 4 21.273 8.758 0.509 1.00 0.00 N ATOM 61 CA LYS A 4 22.685 8.417 0.532 1.00 0.00 C ATOM 62 C LYS A 4 22.853 6.934 0.194 1.00 0.00 C ATOM 63 O LYS A 4 23.957 6.397 0.274 1.00 0.00 O ATOM 64 CB LYS A 4 23.311 8.819 1.869 1.00 0.00 C ATOM 65 CG LYS A 4 22.869 7.872 2.987 1.00 0.00 C ATOM 66 CD LYS A 4 21.853 8.550 3.909 1.00 0.00 C ATOM 67 CE LYS A 4 22.336 8.538 5.360 1.00 0.00 C ATOM 68 NZ LYS A 4 21.309 9.119 6.253 1.00 0.00 N ATOM 0 H LYS A 4 20.777 8.581 1.383 1.00 0.00 H new ATOM 0 HA LYS A 4 23.226 8.980 -0.229 1.00 0.00 H new ATOM 0 HB2 LYS A 4 24.398 8.806 1.785 1.00 0.00 H new ATOM 0 HB3 LYS A 4 23.023 9.840 2.117 1.00 0.00 H new ATOM 0 HG2 LYS A 4 22.430 6.973 2.555 1.00 0.00 H new ATOM 0 HG3 LYS A 4 23.737 7.556 3.566 1.00 0.00 H new ATOM 0 HD2 LYS A 4 21.691 9.578 3.584 1.00 0.00 H new ATOM 0 HD3 LYS A 4 20.893 8.038 3.837 1.00 0.00 H new ATOM 0 HE2 LYS A 4 22.557 7.516 5.667 1.00 0.00 H new ATOM 0 HE3 LYS A 4 23.263 9.105 5.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 21.653 9.103 7.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 21.117 10.101 5.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 20.434 8.562 6.184 1.00 0.00 H new ATOM 81 N ILE A 5 21.741 6.314 -0.175 1.00 0.00 N ATOM 82 CA ILE A 5 21.752 4.904 -0.524 1.00 0.00 C ATOM 83 C ILE A 5 21.858 4.761 -2.044 1.00 0.00 C ATOM 84 O ILE A 5 21.136 3.969 -2.648 1.00 0.00 O ATOM 85 CB ILE A 5 20.538 4.194 0.077 1.00 0.00 C ATOM 86 CG1 ILE A 5 20.312 4.628 1.527 1.00 0.00 C ATOM 87 CG2 ILE A 5 20.671 2.675 -0.053 1.00 0.00 C ATOM 88 CD1 ILE A 5 19.114 3.898 2.137 1.00 0.00 C ATOM 0 H ILE A 5 20.827 6.763 -0.240 1.00 0.00 H new ATOM 0 HA ILE A 5 22.625 4.412 -0.095 1.00 0.00 H new ATOM 0 HB ILE A 5 19.654 4.489 -0.489 1.00 0.00 H new ATOM 0 HG12 ILE A 5 21.206 4.422 2.116 1.00 0.00 H new ATOM 0 HG13 ILE A 5 20.145 5.704 1.566 1.00 0.00 H new ATOM 0 HG21 ILE A 5 19.795 2.194 0.382 1.00 0.00 H new ATOM 0 HG22 ILE A 5 20.747 2.405 -1.106 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.566 2.342 0.473 1.00 0.00 H new ATOM 0 HD11 ILE A 5 18.975 4.225 3.168 1.00 0.00 H new ATOM 0 HD12 ILE A 5 18.217 4.125 1.560 1.00 0.00 H new ATOM 0 HD13 ILE A 5 19.295 2.823 2.118 1.00 0.00 H new ATOM 100 N TRP A 6 22.764 5.539 -2.618 1.00 0.00 N ATOM 101 CA TRP A 6 22.974 5.508 -4.056 1.00 0.00 C ATOM 102 C TRP A 6 23.234 4.057 -4.465 1.00 0.00 C ATOM 103 O TRP A 6 22.841 3.634 -5.552 1.00 0.00 O ATOM 104 CB TRP A 6 24.102 6.456 -4.466 1.00 0.00 C ATOM 105 CG TRP A 6 24.144 7.757 -3.662 1.00 0.00 C ATOM 106 CD1 TRP A 6 23.457 8.886 -3.881 1.00 0.00 C ATOM 107 CD2 TRP A 6 24.949 8.019 -2.492 1.00 0.00 C ATOM 108 NE1 TRP A 6 23.758 9.852 -2.943 1.00 0.00 N ATOM 109 CE2 TRP A 6 24.694 9.309 -2.071 1.00 0.00 C ATOM 110 CE3 TRP A 6 25.862 7.194 -1.812 1.00 0.00 C ATOM 111 CZ2 TRP A 6 25.311 9.887 -0.957 1.00 0.00 C ATOM 112 CZ3 TRP A 6 26.471 7.787 -0.699 1.00 0.00 C ATOM 113 CH2 TRP A 6 26.224 9.084 -0.264 1.00 0.00 C ATOM 0 H TRP A 6 23.361 6.195 -2.114 1.00 0.00 H new ATOM 0 HA TRP A 6 22.089 5.865 -4.583 1.00 0.00 H new ATOM 0 HB2 TRP A 6 25.056 5.940 -4.353 1.00 0.00 H new ATOM 0 HB3 TRP A 6 23.994 6.698 -5.523 1.00 0.00 H new ATOM 0 HD1 TRP A 6 22.755 9.023 -4.691 1.00 0.00 H new ATOM 0 HE1 TRP A 6 23.365 10.792 -2.898 1.00 0.00 H new ATOM 0 HE3 TRP A 6 26.077 6.182 -2.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 25.094 10.899 -0.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 27.181 7.196 -0.140 1.00 0.00 H new ATOM 0 HH2 TRP A 6 26.735 9.471 0.606 1.00 0.00 H new ATOM 124 N PHE A 7 23.894 3.333 -3.573 1.00 0.00 N ATOM 125 CA PHE A 7 24.212 1.939 -3.827 1.00 0.00 C ATOM 126 C PHE A 7 23.061 1.027 -3.397 1.00 0.00 C ATOM 127 O PHE A 7 23.286 -0.030 -2.811 1.00 0.00 O ATOM 128 CB PHE A 7 25.451 1.602 -2.995 1.00 0.00 C ATOM 129 CG PHE A 7 26.117 0.279 -3.377 1.00 0.00 C ATOM 130 CD1 PHE A 7 26.809 0.178 -4.542 1.00 0.00 C ATOM 131 CD2 PHE A 7 26.016 -0.796 -2.550 1.00 0.00 C ATOM 132 CE1 PHE A 7 27.428 -1.051 -4.897 1.00 0.00 C ATOM 133 CE2 PHE A 7 26.634 -2.025 -2.904 1.00 0.00 C ATOM 134 CZ PHE A 7 27.327 -2.126 -4.070 1.00 0.00 C ATOM 0 H PHE A 7 24.217 3.687 -2.673 1.00 0.00 H new ATOM 0 HA PHE A 7 24.384 1.786 -4.892 1.00 0.00 H new ATOM 0 HB2 PHE A 7 26.178 2.407 -3.102 1.00 0.00 H new ATOM 0 HB3 PHE A 7 25.170 1.565 -1.943 1.00 0.00 H new ATOM 0 HD1 PHE A 7 26.889 1.032 -5.198 1.00 0.00 H new ATOM 0 HD2 PHE A 7 25.466 -0.715 -1.624 1.00 0.00 H new ATOM 0 HE1 PHE A 7 27.978 -1.131 -5.823 1.00 0.00 H new ATOM 0 HE2 PHE A 7 26.554 -2.879 -2.248 1.00 0.00 H new ATOM 0 HZ PHE A 7 27.797 -3.060 -4.339 1.00 0.00 H new ATOM 144 N GLN A 8 21.851 1.470 -3.707 1.00 0.00 N ATOM 145 CA GLN A 8 20.663 0.707 -3.360 1.00 0.00 C ATOM 146 C GLN A 8 19.407 1.550 -3.584 1.00 0.00 C ATOM 147 O GLN A 8 18.497 1.546 -2.757 1.00 0.00 O ATOM 148 CB GLN A 8 20.737 0.205 -1.916 1.00 0.00 C ATOM 149 CG GLN A 8 20.673 -1.323 -1.862 1.00 0.00 C ATOM 150 CD GLN A 8 20.971 -1.836 -0.452 1.00 0.00 C ATOM 151 OE1 GLN A 8 20.582 -1.250 0.544 1.00 0.00 O ATOM 152 NE2 GLN A 8 21.682 -2.959 -0.425 1.00 0.00 N ATOM 0 H GLN A 8 21.668 2.347 -4.194 1.00 0.00 H new ATOM 0 HA GLN A 8 20.612 -0.166 -4.011 1.00 0.00 H new ATOM 0 HB2 GLN A 8 21.662 0.550 -1.454 1.00 0.00 H new ATOM 0 HB3 GLN A 8 19.915 0.628 -1.338 1.00 0.00 H new ATOM 0 HG2 GLN A 8 19.684 -1.660 -2.174 1.00 0.00 H new ATOM 0 HG3 GLN A 8 21.390 -1.745 -2.565 1.00 0.00 H new ATOM 0 HE21 GLN A 8 21.976 -3.398 -1.298 1.00 0.00 H new ATOM 0 HE22 GLN A 8 21.934 -3.382 0.468 1.00 0.00 H new ATOM 161 N ASN A 9 19.397 2.254 -4.707 1.00 0.00 N ATOM 162 CA ASN A 9 18.266 3.100 -5.049 1.00 0.00 C ATOM 163 C ASN A 9 17.934 2.922 -6.532 1.00 0.00 C ATOM 164 O ASN A 9 18.530 3.575 -7.388 1.00 0.00 O ATOM 165 CB ASN A 9 18.591 4.576 -4.811 1.00 0.00 C ATOM 166 CG ASN A 9 17.851 5.109 -3.583 1.00 0.00 C ATOM 167 OD1 ASN A 9 17.186 6.131 -3.621 1.00 0.00 O ATOM 168 ND2 ASN A 9 18.003 4.360 -2.493 1.00 0.00 N ATOM 0 H ASN A 9 20.154 2.256 -5.391 1.00 0.00 H new ATOM 0 HA ASN A 9 17.424 2.810 -4.420 1.00 0.00 H new ATOM 0 HB2 ASN A 9 19.665 4.698 -4.674 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.313 5.159 -5.689 1.00 0.00 H new ATOM 0 HD21 ASN A 9 17.548 4.630 -1.621 1.00 0.00 H new ATOM 0 HD22 ASN A 9 18.574 3.516 -2.530 1.00 0.00 H new ATOM 175 N ARG A 10 16.984 2.036 -6.791 1.00 0.00 N ATOM 176 CA ARG A 10 16.565 1.766 -8.156 1.00 0.00 C ATOM 177 C ARG A 10 15.295 0.912 -8.162 1.00 0.00 C ATOM 178 O ARG A 10 14.423 1.097 -9.009 1.00 0.00 O ATOM 179 CB ARG A 10 17.663 1.038 -8.934 1.00 0.00 C ATOM 180 CG ARG A 10 18.188 -0.165 -8.148 1.00 0.00 C ATOM 181 CD ARG A 10 19.207 0.272 -7.094 1.00 0.00 C ATOM 182 NE ARG A 10 20.114 1.296 -7.659 1.00 0.00 N ATOM 183 CZ ARG A 10 21.034 1.047 -8.616 1.00 0.00 C ATOM 184 NH1 ARG A 10 21.177 -0.197 -9.121 1.00 0.00 N ATOM 185 NH2 ARG A 10 21.791 2.038 -9.049 1.00 0.00 N ATOM 0 H ARG A 10 16.492 1.496 -6.079 1.00 0.00 H new ATOM 0 HA ARG A 10 16.366 2.723 -8.638 1.00 0.00 H new ATOM 0 HB2 ARG A 10 17.273 0.706 -9.896 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.482 1.726 -9.143 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.357 -0.679 -7.665 1.00 0.00 H new ATOM 0 HG3 ARG A 10 18.649 -0.878 -8.832 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.691 0.673 -6.222 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.783 -0.589 -6.755 1.00 0.00 H new ATOM 0 HE ARG A 10 20.040 2.249 -7.304 1.00 0.00 H new ATOM 0 HH11 ARG A 10 20.588 -0.957 -8.780 1.00 0.00 H new ATOM 0 HH12 ARG A 10 21.874 -0.377 -9.844 1.00 0.00 H new ATOM 0 HH21 ARG A 10 21.676 2.974 -8.661 1.00 0.00 H new ATOM 0 HH22 ARG A 10 22.491 1.867 -9.771 1.00 0.00 H new ATOM 198 N ARG A 11 15.230 -0.003 -7.206 1.00 0.00 N ATOM 199 CA ARG A 11 14.081 -0.885 -7.090 1.00 0.00 C ATOM 200 C ARG A 11 12.822 -0.077 -6.769 1.00 0.00 C ATOM 201 O ARG A 11 11.711 -0.599 -6.838 1.00 0.00 O ATOM 202 CB ARG A 11 14.299 -1.933 -5.997 1.00 0.00 C ATOM 203 CG ARG A 11 13.360 -3.126 -6.187 1.00 0.00 C ATOM 204 CD ARG A 11 14.114 -4.335 -6.744 1.00 0.00 C ATOM 205 NE ARG A 11 14.468 -5.261 -5.644 1.00 0.00 N ATOM 206 CZ ARG A 11 14.874 -6.535 -5.829 1.00 0.00 C ATOM 207 NH1 ARG A 11 14.983 -7.046 -7.073 1.00 0.00 N ATOM 208 NH2 ARG A 11 15.164 -7.273 -4.773 1.00 0.00 N ATOM 0 H ARG A 11 15.955 -0.153 -6.504 1.00 0.00 H new ATOM 0 HA ARG A 11 13.956 -1.394 -8.046 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.334 -2.274 -6.016 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.129 -1.484 -5.018 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.901 -3.387 -5.234 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.552 -2.853 -6.866 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.498 -4.851 -7.481 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.017 -4.006 -7.258 1.00 0.00 H new ATOM 0 HE ARG A 11 14.401 -4.915 -4.687 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.758 -6.469 -7.883 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.291 -8.010 -7.203 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.080 -6.878 -3.836 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.472 -8.238 -4.894 1.00 0.00 H new ATOM 221 N MET A 12 13.039 1.184 -6.424 1.00 0.00 N ATOM 222 CA MET A 12 11.936 2.069 -6.091 1.00 0.00 C ATOM 223 C MET A 12 11.285 2.632 -7.357 1.00 0.00 C ATOM 224 O MET A 12 10.426 3.509 -7.279 1.00 0.00 O ATOM 225 CB MET A 12 12.449 3.221 -5.224 1.00 0.00 C ATOM 226 CG MET A 12 13.423 4.105 -6.006 1.00 0.00 C ATOM 227 SD MET A 12 13.261 5.803 -5.483 1.00 0.00 S ATOM 228 CE MET A 12 14.870 6.424 -5.942 1.00 0.00 C ATOM 0 H MET A 12 13.962 1.614 -6.368 1.00 0.00 H new ATOM 0 HA MET A 12 11.187 1.497 -5.543 1.00 0.00 H new ATOM 0 HB2 MET A 12 11.608 3.821 -4.875 1.00 0.00 H new ATOM 0 HB3 MET A 12 12.945 2.822 -4.339 1.00 0.00 H new ATOM 0 HG2 MET A 12 14.446 3.763 -5.847 1.00 0.00 H new ATOM 0 HG3 MET A 12 13.223 4.024 -7.074 1.00 0.00 H new ATOM 0 HE1 MET A 12 15.035 7.392 -5.469 1.00 0.00 H new ATOM 0 HE2 MET A 12 15.638 5.724 -5.613 1.00 0.00 H new ATOM 0 HE3 MET A 12 14.921 6.536 -7.025 1.00 0.00 H new ATOM 238 N LYS A 13 11.720 2.107 -8.492 1.00 0.00 N ATOM 239 CA LYS A 13 11.191 2.547 -9.771 1.00 0.00 C ATOM 240 C LYS A 13 10.080 1.593 -10.213 1.00 0.00 C ATOM 241 O LYS A 13 8.919 1.988 -10.309 1.00 0.00 O ATOM 242 CB LYS A 13 12.318 2.695 -10.795 1.00 0.00 C ATOM 243 CG LYS A 13 12.399 4.131 -11.319 1.00 0.00 C ATOM 244 CD LYS A 13 11.488 4.325 -12.532 1.00 0.00 C ATOM 245 CE LYS A 13 10.083 4.747 -12.100 1.00 0.00 C ATOM 246 NZ LYS A 13 10.118 6.076 -11.449 1.00 0.00 N ATOM 0 H LYS A 13 12.433 1.380 -8.553 1.00 0.00 H new ATOM 0 HA LYS A 13 10.744 3.537 -9.678 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.268 2.417 -10.338 1.00 0.00 H new ATOM 0 HB3 LYS A 13 12.151 2.010 -11.626 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.113 4.826 -10.530 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.428 4.365 -11.592 1.00 0.00 H new ATOM 0 HD2 LYS A 13 11.912 5.081 -13.192 1.00 0.00 H new ATOM 0 HD3 LYS A 13 11.434 3.398 -13.103 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.423 4.778 -12.967 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.671 4.009 -11.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.217 6.568 -11.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.265 5.958 -10.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 10.897 6.638 -11.848 1.00 0.00 H new ATOM 259 N TRP A 14 10.474 0.355 -10.473 1.00 0.00 N ATOM 260 CA TRP A 14 9.526 -0.659 -10.902 1.00 0.00 C ATOM 261 C TRP A 14 9.051 -1.418 -9.663 1.00 0.00 C ATOM 262 O TRP A 14 8.932 -2.642 -9.688 1.00 0.00 O ATOM 263 CB TRP A 14 10.144 -1.572 -11.964 1.00 0.00 C ATOM 264 CG TRP A 14 11.361 -0.972 -12.669 1.00 0.00 C ATOM 265 CD1 TRP A 14 11.423 -0.433 -13.894 1.00 0.00 C ATOM 266 CD2 TRP A 14 12.700 -0.873 -12.138 1.00 0.00 C ATOM 267 NE1 TRP A 14 12.698 0.005 -14.191 1.00 0.00 N ATOM 268 CE2 TRP A 14 13.499 -0.271 -13.088 1.00 0.00 C ATOM 269 CE3 TRP A 14 13.218 -1.278 -10.895 1.00 0.00 C ATOM 270 CZ2 TRP A 14 14.862 -0.020 -12.897 1.00 0.00 C ATOM 271 CZ3 TRP A 14 14.583 -1.020 -10.719 1.00 0.00 C ATOM 272 CH2 TRP A 14 15.401 -0.415 -11.666 1.00 0.00 C ATOM 0 H TRP A 14 11.438 0.031 -10.395 1.00 0.00 H new ATOM 0 HA TRP A 14 8.661 -0.200 -11.380 1.00 0.00 H new ATOM 0 HB2 TRP A 14 10.435 -2.512 -11.495 1.00 0.00 H new ATOM 0 HB3 TRP A 14 9.386 -1.810 -12.710 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.581 -0.351 -14.565 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.997 0.449 -15.059 1.00 0.00 H new ATOM 0 HE3 TRP A 14 12.611 -1.750 -10.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.466 0.453 -13.657 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 15.032 -1.312 -9.781 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.447 -0.250 -11.454 1.00 0.00 H new ATOM 283 N LYS A 15 8.794 -0.660 -8.607 1.00 0.00 N ATOM 284 CA LYS A 15 8.334 -1.246 -7.359 1.00 0.00 C ATOM 285 C LYS A 15 8.075 -0.133 -6.342 1.00 0.00 C ATOM 286 O LYS A 15 8.913 0.135 -5.483 1.00 0.00 O ATOM 287 CB LYS A 15 9.323 -2.308 -6.870 1.00 0.00 C ATOM 288 CG LYS A 15 8.591 -3.460 -6.178 1.00 0.00 C ATOM 289 CD LYS A 15 9.557 -4.294 -5.333 1.00 0.00 C ATOM 290 CE LYS A 15 10.186 -5.413 -6.164 1.00 0.00 C ATOM 291 NZ LYS A 15 11.123 -6.208 -5.339 1.00 0.00 N ATOM 0 H LYS A 15 8.896 0.355 -8.590 1.00 0.00 H new ATOM 0 HA LYS A 15 7.389 -1.767 -7.509 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.897 -2.691 -7.713 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.035 -1.857 -6.179 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.797 -3.063 -5.545 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.115 -4.095 -6.926 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.340 -3.652 -4.929 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.026 -4.722 -4.483 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.405 -6.060 -6.563 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.715 -4.987 -7.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.541 -6.963 -5.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.878 -5.590 -4.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.609 -6.630 -4.539 1.00 0.00 H new ATOM 304 N LYS A 16 6.909 0.484 -6.473 1.00 0.00 N ATOM 305 CA LYS A 16 6.529 1.562 -5.577 1.00 0.00 C ATOM 306 C LYS A 16 5.321 1.125 -4.744 1.00 0.00 C ATOM 307 O LYS A 16 5.228 1.453 -3.563 1.00 0.00 O ATOM 308 CB LYS A 16 6.299 2.855 -6.362 1.00 0.00 C ATOM 309 CG LYS A 16 5.903 4.000 -5.427 1.00 0.00 C ATOM 310 CD LYS A 16 7.054 4.993 -5.257 1.00 0.00 C ATOM 311 CE LYS A 16 7.673 4.880 -3.862 1.00 0.00 C ATOM 312 NZ LYS A 16 8.421 6.112 -3.526 1.00 0.00 N ATOM 0 H LYS A 16 6.216 0.257 -7.186 1.00 0.00 H new ATOM 0 HA LYS A 16 7.337 1.780 -4.878 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.206 3.121 -6.905 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.516 2.700 -7.105 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.030 4.515 -5.827 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.618 3.598 -4.455 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.816 4.805 -6.013 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.690 6.008 -5.416 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.890 4.710 -3.123 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.341 4.020 -3.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.835 6.019 -2.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.180 6.258 -4.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.774 6.926 -3.544 1.00 0.00 H new ATOM 325 N ARG A 17 4.429 0.393 -5.394 1.00 0.00 N ATOM 326 CA ARG A 17 3.233 -0.092 -4.728 1.00 0.00 C ATOM 327 C ARG A 17 2.643 -1.278 -5.495 1.00 0.00 C ATOM 328 O ARG A 17 1.441 -1.531 -5.425 1.00 0.00 O ATOM 329 CB ARG A 17 2.177 1.010 -4.619 1.00 0.00 C ATOM 330 CG ARG A 17 1.674 1.426 -6.004 1.00 0.00 C ATOM 331 CD ARG A 17 0.171 1.710 -5.977 1.00 0.00 C ATOM 332 NE ARG A 17 -0.111 3.001 -6.644 1.00 0.00 N ATOM 333 CZ ARG A 17 -1.240 3.718 -6.460 1.00 0.00 C ATOM 334 NH1 ARG A 17 -2.204 3.275 -5.624 1.00 0.00 N ATOM 335 NH2 ARG A 17 -1.389 4.858 -7.108 1.00 0.00 N ATOM 0 H ARG A 17 4.511 0.124 -6.375 1.00 0.00 H new ATOM 0 HA ARG A 17 3.518 -0.408 -3.724 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.341 0.659 -4.015 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.600 1.874 -4.107 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.210 2.314 -6.338 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.886 0.636 -6.725 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.369 0.906 -6.478 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.184 1.738 -4.947 1.00 0.00 H new ATOM 0 HE ARG A 17 0.592 3.372 -7.283 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.082 2.393 -5.126 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.054 3.822 -5.490 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.657 5.186 -7.738 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.236 5.411 -6.979 1.00 0.00 H new ATOM 348 N VAL A 18 3.516 -1.975 -6.207 1.00 0.00 N ATOM 349 CA VAL A 18 3.097 -3.128 -6.985 1.00 0.00 C ATOM 350 C VAL A 18 2.119 -3.966 -6.160 1.00 0.00 C ATOM 351 O VAL A 18 0.935 -4.045 -6.485 1.00 0.00 O ATOM 352 CB VAL A 18 4.322 -3.921 -7.447 1.00 0.00 C ATOM 353 CG1 VAL A 18 4.800 -3.442 -8.818 1.00 0.00 C ATOM 354 CG2 VAL A 18 5.449 -3.840 -6.414 1.00 0.00 C ATOM 0 H VAL A 18 4.512 -1.763 -6.261 1.00 0.00 H new ATOM 0 HA VAL A 18 2.573 -2.811 -7.887 1.00 0.00 H new ATOM 0 HB VAL A 18 4.028 -4.966 -7.541 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.671 -4.022 -9.123 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.002 -3.575 -9.548 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.068 -2.387 -8.762 1.00 0.00 H new ATOM 0 HG21 VAL A 18 6.307 -4.412 -6.767 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.739 -2.799 -6.273 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.104 -4.252 -5.466 1.00 0.00 H new ATOM 364 N PHE A 19 2.650 -4.572 -5.108 1.00 0.00 N ATOM 365 CA PHE A 19 1.838 -5.402 -4.233 1.00 0.00 C ATOM 366 C PHE A 19 0.542 -4.686 -3.846 1.00 0.00 C ATOM 367 O PHE A 19 -0.429 -5.325 -3.444 1.00 0.00 O ATOM 368 CB PHE A 19 2.661 -5.660 -2.971 1.00 0.00 C ATOM 369 CG PHE A 19 4.093 -6.124 -3.245 1.00 0.00 C ATOM 370 CD1 PHE A 19 4.323 -7.136 -4.124 1.00 0.00 C ATOM 371 CD2 PHE A 19 5.136 -5.524 -2.611 1.00 0.00 C ATOM 372 CE1 PHE A 19 5.652 -7.566 -4.379 1.00 0.00 C ATOM 373 CE2 PHE A 19 6.465 -5.954 -2.866 1.00 0.00 C ATOM 374 CZ PHE A 19 6.695 -6.967 -3.744 1.00 0.00 C ATOM 0 H PHE A 19 3.632 -4.505 -4.842 1.00 0.00 H new ATOM 0 HA PHE A 19 1.572 -6.329 -4.741 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.694 -4.746 -2.378 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.155 -6.414 -2.368 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.495 -7.612 -4.628 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.953 -4.720 -1.913 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.835 -8.369 -5.078 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.293 -5.477 -2.363 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.706 -7.296 -3.937 1.00 0.00 H new ATOM 384 N ASN A 20 0.570 -3.367 -3.978 1.00 0.00 N ATOM 385 CA ASN A 20 -0.590 -2.557 -3.647 1.00 0.00 C ATOM 386 C ASN A 20 -1.597 -2.622 -4.797 1.00 0.00 C ATOM 387 O ASN A 20 -2.763 -2.954 -4.588 1.00 0.00 O ATOM 388 CB ASN A 20 -0.199 -1.093 -3.443 1.00 0.00 C ATOM 389 CG ASN A 20 -1.129 -0.411 -2.438 1.00 0.00 C ATOM 390 OD1 ASN A 20 -2.094 -0.984 -1.959 1.00 0.00 O ATOM 391 ND2 ASN A 20 -0.787 0.840 -2.146 1.00 0.00 N ATOM 0 H ASN A 20 1.378 -2.840 -4.310 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.021 -2.947 -2.725 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.830 -1.034 -3.089 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.239 -0.566 -4.396 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.345 1.380 -1.485 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.034 1.260 -2.583 1.00 0.00 H new ATOM 398 N ASP A 21 -1.110 -2.299 -5.987 1.00 0.00 N ATOM 399 CA ASP A 21 -1.953 -2.315 -7.169 1.00 0.00 C ATOM 400 C ASP A 21 -2.635 -3.680 -7.286 1.00 0.00 C ATOM 401 O ASP A 21 -3.830 -3.760 -7.566 1.00 0.00 O ATOM 402 CB ASP A 21 -1.128 -2.090 -8.437 1.00 0.00 C ATOM 403 CG ASP A 21 -0.611 -0.663 -8.627 1.00 0.00 C ATOM 404 OD1 ASP A 21 0.461 -0.298 -8.119 1.00 0.00 O ATOM 405 OD2 ASP A 21 -1.367 0.102 -9.340 1.00 0.00 O ATOM 0 H ASP A 21 -0.142 -2.025 -6.157 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.687 -1.516 -7.069 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.276 -2.770 -8.424 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -1.737 -2.358 -9.301 1.00 0.00 H new ATOM 411 N ALA A 22 -1.844 -4.721 -7.065 1.00 0.00 N ATOM 412 CA ALA A 22 -2.357 -6.079 -7.142 1.00 0.00 C ATOM 413 C ALA A 22 -3.435 -6.274 -6.074 1.00 0.00 C ATOM 414 O ALA A 22 -4.262 -7.177 -6.179 1.00 0.00 O ATOM 415 CB ALA A 22 -1.201 -7.069 -6.991 1.00 0.00 C ATOM 0 H ALA A 22 -0.853 -4.651 -6.833 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.819 -6.261 -8.113 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.584 -8.088 -7.049 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.477 -6.908 -7.790 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.716 -6.918 -6.027 1.00 0.00 H new ATOM 421 N ARG A 23 -3.390 -5.411 -5.069 1.00 0.00 N ATOM 422 CA ARG A 23 -4.353 -5.476 -3.982 1.00 0.00 C ATOM 423 C ARG A 23 -5.564 -4.595 -4.292 1.00 0.00 C ATOM 424 O ARG A 23 -5.910 -3.712 -3.510 1.00 0.00 O ATOM 425 CB ARG A 23 -3.726 -5.024 -2.663 1.00 0.00 C ATOM 426 CG ARG A 23 -3.153 -6.214 -1.891 1.00 0.00 C ATOM 427 CD ARG A 23 -1.967 -5.786 -1.024 1.00 0.00 C ATOM 428 NE ARG A 23 -0.784 -6.619 -1.336 1.00 0.00 N ATOM 429 CZ ARG A 23 -0.653 -7.912 -0.971 1.00 0.00 C ATOM 430 NH1 ARG A 23 -1.632 -8.532 -0.279 1.00 0.00 N ATOM 431 NH2 ARG A 23 0.448 -8.562 -1.304 1.00 0.00 N ATOM 0 H ARG A 23 -2.702 -4.663 -4.985 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.671 -6.514 -3.883 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.935 -4.300 -2.861 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.476 -4.518 -2.054 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.928 -6.651 -1.262 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.836 -6.987 -2.591 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.738 -4.735 -1.200 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.223 -5.884 0.031 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.021 -6.190 -1.859 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.480 -8.023 -0.028 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.524 -9.509 -0.007 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.182 -8.086 -1.829 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.564 -9.539 -1.036 1.00 0.00 H new ATOM 444 N ASP A 24 -6.175 -4.866 -5.437 1.00 0.00 N ATOM 445 CA ASP A 24 -7.341 -4.108 -5.860 1.00 0.00 C ATOM 446 C ASP A 24 -8.357 -5.057 -6.496 1.00 0.00 C ATOM 447 O ASP A 24 -9.352 -5.420 -5.868 1.00 0.00 O ATOM 448 CB ASP A 24 -6.963 -3.053 -6.902 1.00 0.00 C ATOM 449 CG ASP A 24 -7.062 -1.604 -6.419 1.00 0.00 C ATOM 450 OD1 ASP A 24 -7.982 -1.240 -5.673 1.00 0.00 O ATOM 451 OD2 ASP A 24 -6.129 -0.822 -6.848 1.00 0.00 O ATOM 0 H ASP A 24 -5.885 -5.599 -6.084 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.760 -3.615 -4.983 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.942 -3.241 -7.234 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.608 -3.175 -7.772 1.00 0.00 H new ATOM 457 N ILE A 25 -8.074 -5.434 -7.734 1.00 0.00 N ATOM 458 CA ILE A 25 -8.951 -6.335 -8.463 1.00 0.00 C ATOM 459 C ILE A 25 -8.353 -6.618 -9.842 1.00 0.00 C ATOM 460 O ILE A 25 -9.081 -6.728 -10.828 1.00 0.00 O ATOM 461 CB ILE A 25 -10.374 -5.773 -8.512 1.00 0.00 C ATOM 462 CG1 ILE A 25 -10.358 -4.244 -8.560 1.00 0.00 C ATOM 463 CG2 ILE A 25 -11.213 -6.303 -7.347 1.00 0.00 C ATOM 464 CD1 ILE A 25 -9.696 -3.742 -9.844 1.00 0.00 C ATOM 0 H ILE A 25 -7.249 -5.132 -8.252 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.028 -7.292 -7.947 1.00 0.00 H new ATOM 0 HB ILE A 25 -10.847 -6.118 -9.431 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -11.378 -3.864 -8.500 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -9.822 -3.855 -7.694 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.219 -5.888 -7.405 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -11.265 -7.390 -7.401 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -10.753 -6.008 -6.404 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.698 -2.652 -9.852 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -8.669 -4.103 -9.889 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.249 -4.112 -10.707 1.00 0.00 H new ATOM 476 N ILE A 26 -7.033 -6.727 -9.868 1.00 0.00 N ATOM 477 CA ILE A 26 -6.329 -6.996 -11.111 1.00 0.00 C ATOM 478 C ILE A 26 -5.397 -8.192 -10.916 1.00 0.00 C ATOM 479 O ILE A 26 -5.269 -9.036 -11.800 1.00 0.00 O ATOM 480 CB ILE A 26 -5.618 -5.735 -11.607 1.00 0.00 C ATOM 481 CG1 ILE A 26 -5.267 -4.810 -10.440 1.00 0.00 C ATOM 482 CG2 ILE A 26 -6.447 -5.022 -12.675 1.00 0.00 C ATOM 483 CD1 ILE A 26 -6.421 -3.852 -10.134 1.00 0.00 C ATOM 0 H ILE A 26 -6.432 -6.634 -9.049 1.00 0.00 H new ATOM 0 HA ILE A 26 -7.034 -7.267 -11.897 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.680 -6.033 -12.075 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.039 -5.405 -9.556 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.370 -4.240 -10.680 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.919 -4.129 -13.010 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.602 -5.691 -13.522 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -7.412 -4.737 -12.256 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.146 -3.206 -9.301 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.630 -3.242 -11.013 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.310 -4.425 -9.870 1.00 0.00 H new ATOM 495 N GLN A 27 -4.767 -8.227 -9.750 1.00 0.00 N ATOM 496 CA GLN A 27 -3.849 -9.306 -9.427 1.00 0.00 C ATOM 497 C GLN A 27 -4.447 -10.653 -9.838 1.00 0.00 C ATOM 498 O GLN A 27 -3.728 -11.642 -9.971 1.00 0.00 O ATOM 499 CB GLN A 27 -3.493 -9.296 -7.938 1.00 0.00 C ATOM 500 CG GLN A 27 -2.441 -10.360 -7.620 1.00 0.00 C ATOM 501 CD GLN A 27 -3.038 -11.484 -6.769 1.00 0.00 C ATOM 502 OE1 GLN A 27 -3.996 -12.139 -7.143 1.00 0.00 O ATOM 503 NE2 GLN A 27 -2.419 -11.668 -5.606 1.00 0.00 N ATOM 0 H GLN A 27 -4.875 -7.525 -9.018 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.928 -9.153 -9.989 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.117 -8.312 -7.657 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.389 -9.477 -7.345 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.044 -10.773 -8.547 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.605 -9.903 -7.091 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.622 -11.084 -5.355 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.742 -12.394 -4.966 1.00 0.00 H new ATOM 512 N ARG A 28 -5.759 -10.649 -10.028 1.00 0.00 N ATOM 513 CA ARG A 28 -6.461 -11.858 -10.421 1.00 0.00 C ATOM 514 C ARG A 28 -7.206 -11.634 -11.739 1.00 0.00 C ATOM 515 O ARG A 28 -7.942 -12.508 -12.197 1.00 0.00 O ATOM 516 CB ARG A 28 -7.461 -12.289 -9.345 1.00 0.00 C ATOM 517 CG ARG A 28 -6.767 -12.475 -7.995 1.00 0.00 C ATOM 518 CD ARG A 28 -7.695 -13.164 -6.992 1.00 0.00 C ATOM 519 NE ARG A 28 -7.427 -12.661 -5.626 1.00 0.00 N ATOM 520 CZ ARG A 28 -8.320 -12.704 -4.615 1.00 0.00 C ATOM 521 NH1 ARG A 28 -9.549 -13.228 -4.808 1.00 0.00 N ATOM 522 NH2 ARG A 28 -7.974 -12.226 -3.434 1.00 0.00 N ATOM 0 H ARG A 28 -6.353 -9.827 -9.917 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.719 -12.646 -10.548 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.248 -11.540 -9.253 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.942 -13.221 -9.642 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.862 -13.069 -8.126 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.458 -11.505 -7.604 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.735 -12.978 -7.259 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.545 -14.243 -7.027 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.510 -12.257 -5.437 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.809 -13.595 -5.723 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.218 -13.257 -4.038 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.043 -11.832 -3.296 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.637 -12.251 -2.659 1.00 0.00 H new ATOM 535 N MET A 29 -6.989 -10.460 -12.312 1.00 0.00 N ATOM 536 CA MET A 29 -7.629 -10.111 -13.569 1.00 0.00 C ATOM 537 C MET A 29 -9.052 -10.670 -13.634 1.00 0.00 C ATOM 538 O MET A 29 -9.536 -11.021 -14.708 1.00 0.00 O ATOM 539 CB MET A 29 -6.807 -10.668 -14.733 1.00 0.00 C ATOM 540 CG MET A 29 -6.427 -12.129 -14.486 1.00 0.00 C ATOM 541 SD MET A 29 -5.555 -12.780 -15.901 1.00 0.00 S ATOM 542 CE MET A 29 -5.980 -14.509 -15.757 1.00 0.00 C ATOM 0 H MET A 29 -6.379 -9.738 -11.929 1.00 0.00 H new ATOM 0 HA MET A 29 -7.683 -9.025 -13.638 1.00 0.00 H new ATOM 0 HB2 MET A 29 -7.379 -10.589 -15.658 1.00 0.00 H new ATOM 0 HB3 MET A 29 -5.905 -10.071 -14.864 1.00 0.00 H new ATOM 0 HG2 MET A 29 -5.802 -12.205 -13.596 1.00 0.00 H new ATOM 0 HG3 MET A 29 -7.323 -12.720 -14.297 1.00 0.00 H new ATOM 0 HE1 MET A 29 -5.514 -15.067 -16.569 1.00 0.00 H new ATOM 0 HE2 MET A 29 -5.623 -14.893 -14.801 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.063 -14.623 -15.813 1.00 0.00 H new ATOM 552 N HIS A 30 -9.680 -10.736 -12.469 1.00 0.00 N ATOM 553 CA HIS A 30 -11.038 -11.247 -12.379 1.00 0.00 C ATOM 554 C HIS A 30 -11.046 -12.743 -12.705 1.00 0.00 C ATOM 555 O HIS A 30 -11.771 -13.184 -13.594 1.00 0.00 O ATOM 556 CB HIS A 30 -11.982 -10.441 -13.273 1.00 0.00 C ATOM 557 CG HIS A 30 -13.445 -10.627 -12.947 1.00 0.00 C ATOM 558 ND1 HIS A 30 -13.918 -10.711 -11.650 1.00 0.00 N ATOM 559 CD2 HIS A 30 -14.531 -10.745 -13.763 1.00 0.00 C ATOM 560 CE1 HIS A 30 -15.233 -10.871 -11.694 1.00 0.00 C ATOM 561 NE2 HIS A 30 -15.611 -10.894 -13.004 1.00 0.00 N ATOM 0 H HIS A 30 -9.274 -10.444 -11.580 1.00 0.00 H new ATOM 0 HA HIS A 30 -11.408 -11.130 -11.360 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -11.733 -9.383 -13.187 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -11.813 -10.725 -14.312 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -14.516 -10.721 -14.843 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -15.890 -10.966 -10.842 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -16.566 -11.007 -13.345 1.00 0.00 H new ATOM 569 N LEU A 31 -10.230 -13.481 -11.965 1.00 0.00 N ATOM 570 CA LEU A 31 -10.134 -14.917 -12.165 1.00 0.00 C ATOM 571 C LEU A 31 -11.516 -15.546 -11.983 1.00 0.00 C ATOM 572 O LEU A 31 -12.533 -14.859 -12.075 1.00 0.00 O ATOM 573 CB LEU A 31 -9.062 -15.514 -11.251 1.00 0.00 C ATOM 574 CG LEU A 31 -9.544 -16.016 -9.889 1.00 0.00 C ATOM 575 CD1 LEU A 31 -9.316 -17.522 -9.748 1.00 0.00 C ATOM 576 CD2 LEU A 31 -8.892 -15.228 -8.751 1.00 0.00 C ATOM 0 H LEU A 31 -9.630 -13.111 -11.227 1.00 0.00 H new ATOM 0 HA LEU A 31 -9.813 -15.140 -13.183 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.588 -16.344 -11.775 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.292 -14.760 -11.086 1.00 0.00 H new ATOM 0 HG LEU A 31 -10.619 -15.845 -9.823 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.667 -17.853 -8.771 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.866 -18.048 -10.529 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.252 -17.739 -9.844 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.252 -15.605 -7.794 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.809 -15.343 -8.802 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.149 -14.173 -8.845 1.00 0.00 H new ATOM 588 N ARG A 32 -11.511 -16.846 -11.725 1.00 0.00 N ATOM 589 CA ARG A 32 -12.752 -17.575 -11.529 1.00 0.00 C ATOM 590 C ARG A 32 -13.596 -16.905 -10.444 1.00 0.00 C ATOM 591 O ARG A 32 -14.745 -16.538 -10.684 1.00 0.00 O ATOM 592 CB ARG A 32 -12.479 -19.027 -11.129 1.00 0.00 C ATOM 593 CG ARG A 32 -13.773 -19.846 -11.125 1.00 0.00 C ATOM 594 CD ARG A 32 -14.214 -20.180 -12.552 1.00 0.00 C ATOM 595 NE ARG A 32 -14.884 -19.010 -13.161 1.00 0.00 N ATOM 596 CZ ARG A 32 -16.161 -18.650 -12.906 1.00 0.00 C ATOM 597 NH1 ARG A 32 -16.916 -19.369 -12.048 1.00 0.00 N ATOM 598 NH2 ARG A 32 -16.658 -17.586 -13.506 1.00 0.00 N ATOM 0 H ARG A 32 -10.667 -17.413 -11.647 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.295 -17.565 -12.474 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.765 -19.471 -11.823 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.023 -19.056 -10.140 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.623 -20.767 -10.562 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -14.560 -19.287 -10.619 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -13.350 -20.467 -13.151 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -14.892 -21.033 -12.542 1.00 0.00 H new ATOM 0 HE ARG A 32 -14.348 -18.439 -13.815 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -16.523 -20.190 -11.588 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -17.879 -19.091 -11.860 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -16.080 -17.048 -14.152 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -17.620 -17.301 -13.324 1.00 0.00 H new ATOM 611 N GLN A 33 -12.994 -16.765 -9.272 1.00 0.00 N ATOM 612 CA GLN A 33 -13.676 -16.144 -8.149 1.00 0.00 C ATOM 613 C GLN A 33 -14.927 -16.944 -7.781 1.00 0.00 C ATOM 614 O GLN A 33 -16.037 -16.414 -7.809 1.00 0.00 O ATOM 615 CB GLN A 33 -14.027 -14.688 -8.458 1.00 0.00 C ATOM 616 CG GLN A 33 -13.589 -13.764 -7.319 1.00 0.00 C ATOM 617 CD GLN A 33 -12.451 -12.844 -7.767 1.00 0.00 C ATOM 618 OE1 GLN A 33 -11.554 -13.435 -8.550 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -12.391 -11.675 -7.422 1.00 0.00 N flip ATOM 0 H GLN A 33 -12.041 -17.071 -9.076 1.00 0.00 H new ATOM 0 HA GLN A 33 -13.002 -16.146 -7.292 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -13.543 -14.382 -9.385 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -15.102 -14.595 -8.614 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -14.436 -13.165 -6.986 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.265 -14.360 -6.466 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -13.114 -11.284 -6.819 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -11.618 -11.089 -7.737 1.00 0.00 H new ATOM 628 N TYR A 34 -14.706 -18.206 -7.445 1.00 0.00 N ATOM 629 CA TYR A 34 -15.802 -19.084 -7.071 1.00 0.00 C ATOM 630 C TYR A 34 -16.152 -18.926 -5.590 1.00 0.00 C ATOM 631 O TYR A 34 -16.349 -19.914 -4.886 1.00 0.00 O ATOM 632 CB TYR A 34 -15.303 -20.510 -7.316 1.00 0.00 C ATOM 633 CG TYR A 34 -14.437 -21.068 -6.184 1.00 0.00 C ATOM 634 CD1 TYR A 34 -13.718 -20.209 -5.378 1.00 0.00 C ATOM 635 CD2 TYR A 34 -14.376 -22.430 -5.970 1.00 0.00 C ATOM 636 CE1 TYR A 34 -12.902 -20.734 -4.314 1.00 0.00 C ATOM 637 CE2 TYR A 34 -13.561 -22.955 -4.905 1.00 0.00 C ATOM 638 CZ TYR A 34 -12.865 -22.082 -4.130 1.00 0.00 C ATOM 639 OH TYR A 34 -12.095 -22.577 -3.124 1.00 0.00 O ATOM 0 H TYR A 34 -13.784 -18.642 -7.424 1.00 0.00 H new ATOM 0 HA TYR A 34 -16.696 -18.849 -7.649 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -16.162 -21.165 -7.460 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -14.729 -20.529 -8.242 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -13.767 -19.143 -5.545 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -14.939 -23.102 -6.601 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -12.333 -20.073 -3.677 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -13.504 -24.019 -4.726 1.00 0.00 H new ATOM 0 HH TYR A 34 -12.165 -23.554 -3.109 1.00 0.00 H new ATOM 649 N GLU A 35 -16.218 -17.673 -5.161 1.00 0.00 N ATOM 650 CA GLU A 35 -16.541 -17.372 -3.777 1.00 0.00 C ATOM 651 C GLU A 35 -17.893 -17.981 -3.403 1.00 0.00 C ATOM 652 O GLU A 35 -18.362 -18.911 -4.058 1.00 0.00 O ATOM 653 CB GLU A 35 -16.530 -15.863 -3.527 1.00 0.00 C ATOM 654 CG GLU A 35 -15.919 -15.537 -2.163 1.00 0.00 C ATOM 655 CD GLU A 35 -16.352 -14.150 -1.685 1.00 0.00 C ATOM 656 OE1 GLU A 35 -16.180 -13.162 -2.413 1.00 0.00 O ATOM 657 OE2 GLU A 35 -16.887 -14.120 -0.511 1.00 0.00 O ATOM 0 H GLU A 35 -16.053 -16.855 -5.748 1.00 0.00 H new ATOM 0 HA GLU A 35 -15.776 -17.817 -3.141 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -15.961 -15.365 -4.312 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -17.548 -15.475 -3.575 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -16.225 -16.288 -1.435 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -14.832 -15.580 -2.228 1.00 0.00 H new ATOM 665 N LEU A 36 -18.482 -17.431 -2.351 1.00 0.00 N ATOM 666 CA LEU A 36 -19.772 -17.908 -1.882 1.00 0.00 C ATOM 667 C LEU A 36 -20.697 -18.128 -3.080 1.00 0.00 C ATOM 668 O LEU A 36 -21.612 -18.948 -3.021 1.00 0.00 O ATOM 669 CB LEU A 36 -20.345 -16.956 -0.830 1.00 0.00 C ATOM 670 CG LEU A 36 -20.809 -15.591 -1.342 1.00 0.00 C ATOM 671 CD1 LEU A 36 -19.648 -14.818 -1.972 1.00 0.00 C ATOM 672 CD2 LEU A 36 -21.988 -15.738 -2.306 1.00 0.00 C ATOM 0 H LEU A 36 -18.090 -16.660 -1.810 1.00 0.00 H new ATOM 0 HA LEU A 36 -19.663 -18.871 -1.383 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -21.190 -17.447 -0.346 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -19.587 -16.796 -0.063 1.00 0.00 H new ATOM 0 HG LEU A 36 -21.160 -15.009 -0.490 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -20.005 -13.851 -2.328 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -18.867 -14.665 -1.228 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -19.244 -15.387 -2.810 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -22.298 -14.753 -2.655 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -21.687 -16.347 -3.159 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -22.820 -16.219 -1.792 1.00 0.00 H new ATOM 684 N LEU A 37 -20.426 -17.382 -4.142 1.00 0.00 N ATOM 685 CA LEU A 37 -21.222 -17.485 -5.352 1.00 0.00 C ATOM 686 C LEU A 37 -21.591 -18.951 -5.592 1.00 0.00 C ATOM 687 O LEU A 37 -22.729 -19.258 -5.942 1.00 0.00 O ATOM 688 CB LEU A 37 -20.493 -16.834 -6.530 1.00 0.00 C ATOM 689 CG LEU A 37 -21.158 -15.592 -7.127 1.00 0.00 C ATOM 690 CD1 LEU A 37 -20.248 -14.927 -8.161 1.00 0.00 C ATOM 691 CD2 LEU A 37 -22.533 -15.932 -7.706 1.00 0.00 C ATOM 0 H LEU A 37 -19.666 -16.704 -4.188 1.00 0.00 H new ATOM 0 HA LEU A 37 -22.156 -16.935 -5.241 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -19.488 -16.563 -6.205 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -20.383 -17.578 -7.319 1.00 0.00 H new ATOM 0 HG LEU A 37 -21.316 -14.870 -6.326 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -20.744 -14.047 -8.570 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -19.314 -14.629 -7.685 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -20.036 -15.631 -8.966 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -22.984 -15.032 -8.124 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -22.422 -16.681 -8.491 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -23.173 -16.326 -6.916 1.00 0.00 H new TER 703 LEU A 37