USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 470 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 23 ASN : amide:sc= -0.0505 X(o=-2.9,f=-3) USER MOD Set 1.2: A 26 GLN :FLIP amide:sc= -1.46! C(o=-5.3!,f=-2.9!) USER MOD Set 1.3: A 55 GLN :FLIP amide:sc= -1.43 F(o=-4.5,f=-2.9) USER MOD Set 2.1: A 21 ASN : amide:sc= -0.0147 K(o=-0.95,f=-5.1!) USER MOD Set 2.2: A 52 ASN :FLIP amide:sc= -0.934 F(o=-6.1!,f=-0.95) USER MOD Set 3.1: A 1 VAL N :NH3+ -127:sc= 0.408 (180deg=-2.21!) USER MOD Set 3.2: A 6 ASN : amide:sc= -3.06 K(o=-2.7,f=-9.2!) USER MOD Single : A 3 ASN : amide:sc=-0.00823 X(o=-0.0082,f=-0.0082) USER MOD Single : A 4 LYS NZ :NH3+ 141:sc=-0.00315 (180deg=-0.886) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -163:sc= -2.59 (180deg=-3.9!) USER MOD Single : A 11 ASN : amide:sc= 0.228 X(o=0.23,f=-0.0041) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.0114 X(o=-0.011,f=-0.0043) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 27 LYS NZ :NH3+ -164:sc= 1.93 (180deg=1.61) USER MOD Single : A 33 SER OG : rot 75:sc= 1.21 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -92:sc= 1.23 USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 41 SER OG : rot 114:sc= 0.761 USER MOD Single : A 43 ASN :FLIP amide:sc= -0.837 F(o=-3.1,f=-0.84) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 177:sc= 0.593 (180deg=0.527) USER MOD Single : A 58 LYS NZ :NH3+ -133:sc= 0.828 (180deg=0.171) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.965 -7.374 -16.975 1.00 0.00 N ATOM 2 CA VAL A 1 2.734 -8.629 -17.206 1.00 0.00 C ATOM 3 C VAL A 1 2.396 -9.633 -16.097 1.00 0.00 C ATOM 4 O VAL A 1 3.086 -9.715 -15.071 1.00 0.00 O ATOM 5 CB VAL A 1 4.243 -8.310 -17.222 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.044 -9.589 -17.505 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.545 -7.270 -18.316 1.00 0.00 C ATOM 0 H1 VAL A 1 1.440 -7.125 -17.837 1.00 0.00 H new ATOM 0 H2 VAL A 1 1.296 -7.516 -16.191 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.621 -6.604 -16.735 1.00 0.00 H new ATOM 0 HA VAL A 1 2.466 -9.066 -18.168 1.00 0.00 H new ATOM 0 HB VAL A 1 4.529 -7.910 -16.249 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.109 -9.357 -17.515 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.840 -10.325 -16.727 1.00 0.00 H new ATOM 0 HG13 VAL A 1 4.752 -9.994 -18.474 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.612 -7.048 -18.323 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.251 -7.668 -19.287 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.986 -6.356 -18.114 1.00 0.00 H new ATOM 17 N ASP A 2 1.318 -10.400 -16.323 1.00 0.00 N ATOM 18 CA ASP A 2 0.846 -11.417 -15.366 1.00 0.00 C ATOM 19 C ASP A 2 1.969 -12.384 -14.978 1.00 0.00 C ATOM 20 O ASP A 2 1.975 -12.943 -13.878 1.00 0.00 O ATOM 21 CB ASP A 2 -0.313 -12.212 -15.988 1.00 0.00 C ATOM 22 CG ASP A 2 -1.505 -11.289 -16.264 1.00 0.00 C ATOM 23 OD1 ASP A 2 -2.078 -10.789 -15.308 1.00 0.00 O ATOM 24 OD2 ASP A 2 -1.825 -11.094 -17.426 1.00 0.00 O ATOM 0 H ASP A 2 0.751 -10.335 -17.168 1.00 0.00 H new ATOM 0 HA ASP A 2 0.510 -10.902 -14.466 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.015 -12.680 -16.916 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.614 -13.015 -15.315 1.00 0.00 H new ATOM 29 N ASN A 3 2.896 -12.578 -15.910 1.00 0.00 N ATOM 30 CA ASN A 3 4.025 -13.482 -15.721 1.00 0.00 C ATOM 31 C ASN A 3 4.892 -13.129 -14.504 1.00 0.00 C ATOM 32 O ASN A 3 5.544 -14.025 -13.958 1.00 0.00 O ATOM 33 CB ASN A 3 4.902 -13.476 -16.980 1.00 0.00 C ATOM 34 CG ASN A 3 5.911 -14.622 -16.922 1.00 0.00 C ATOM 35 OD1 ASN A 3 5.524 -15.790 -16.891 1.00 0.00 O ATOM 36 ND2 ASN A 3 7.189 -14.358 -16.908 1.00 0.00 N ATOM 0 H ASN A 3 2.886 -12.113 -16.818 1.00 0.00 H new ATOM 0 HA ASN A 3 3.605 -14.471 -15.539 1.00 0.00 H new ATOM 0 HB2 ASN A 3 4.278 -13.575 -17.868 1.00 0.00 H new ATOM 0 HB3 ASN A 3 5.426 -12.524 -17.063 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.867 -15.119 -16.871 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.510 -13.390 -16.934 1.00 0.00 H new ATOM 43 N LYS A 4 4.955 -11.838 -14.100 1.00 0.00 N ATOM 44 CA LYS A 4 5.830 -11.463 -12.966 1.00 0.00 C ATOM 45 C LYS A 4 5.179 -10.549 -11.896 1.00 0.00 C ATOM 46 O LYS A 4 4.438 -11.033 -11.037 1.00 0.00 O ATOM 47 CB LYS A 4 7.136 -10.832 -13.499 1.00 0.00 C ATOM 48 CG LYS A 4 6.831 -9.758 -14.565 1.00 0.00 C ATOM 49 CD LYS A 4 7.853 -8.603 -14.473 1.00 0.00 C ATOM 50 CE LYS A 4 7.135 -7.249 -14.556 1.00 0.00 C ATOM 51 NZ LYS A 4 7.005 -6.837 -15.984 1.00 0.00 N ATOM 0 H LYS A 4 4.435 -11.069 -14.521 1.00 0.00 H new ATOM 0 HA LYS A 4 6.037 -12.395 -12.440 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.692 -10.385 -12.675 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.771 -11.607 -13.928 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.864 -10.203 -15.559 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.822 -9.371 -14.423 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.407 -8.672 -13.537 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.580 -8.687 -15.280 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.149 -7.320 -14.097 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.692 -6.496 -13.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.077 -6.393 -16.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.756 -6.157 -16.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.091 -7.673 -16.596 1.00 0.00 H new ATOM 65 N PHE A 5 5.554 -9.256 -11.905 1.00 0.00 N ATOM 66 CA PHE A 5 5.118 -8.276 -10.891 1.00 0.00 C ATOM 67 C PHE A 5 3.639 -8.378 -10.475 1.00 0.00 C ATOM 68 O PHE A 5 3.331 -8.199 -9.294 1.00 0.00 O ATOM 69 CB PHE A 5 5.488 -6.846 -11.363 1.00 0.00 C ATOM 70 CG PHE A 5 4.318 -6.117 -12.013 1.00 0.00 C ATOM 71 CD1 PHE A 5 3.745 -6.593 -13.201 1.00 0.00 C ATOM 72 CD2 PHE A 5 3.815 -4.952 -11.419 1.00 0.00 C ATOM 73 CE1 PHE A 5 2.675 -5.903 -13.784 1.00 0.00 C ATOM 74 CE2 PHE A 5 2.748 -4.265 -12.003 1.00 0.00 C ATOM 75 CZ PHE A 5 2.177 -4.740 -13.186 1.00 0.00 C ATOM 0 H PHE A 5 6.169 -8.860 -12.616 1.00 0.00 H new ATOM 0 HA PHE A 5 5.659 -8.519 -9.977 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.842 -6.267 -10.510 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.313 -6.905 -12.073 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.128 -7.490 -13.665 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.255 -4.583 -10.504 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.233 -6.270 -14.698 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.365 -3.367 -11.540 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.352 -4.210 -13.639 1.00 0.00 H new ATOM 85 N ASN A 6 2.737 -8.649 -11.419 1.00 0.00 N ATOM 86 CA ASN A 6 1.306 -8.749 -11.089 1.00 0.00 C ATOM 87 C ASN A 6 1.045 -9.812 -10.015 1.00 0.00 C ATOM 88 O ASN A 6 0.182 -9.627 -9.156 1.00 0.00 O ATOM 89 CB ASN A 6 0.494 -9.096 -12.344 1.00 0.00 C ATOM 90 CG ASN A 6 0.351 -7.888 -13.266 1.00 0.00 C ATOM 91 OD1 ASN A 6 0.554 -8.008 -14.470 1.00 0.00 O ATOM 92 ND2 ASN A 6 -0.014 -6.733 -12.779 1.00 0.00 N ATOM 0 H ASN A 6 2.961 -8.802 -12.402 1.00 0.00 H new ATOM 0 HA ASN A 6 0.995 -7.779 -10.700 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.981 -9.910 -12.881 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -0.494 -9.453 -12.053 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.130 -5.932 -13.399 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.183 -6.632 -11.778 1.00 0.00 H new ATOM 99 N LYS A 7 1.780 -10.924 -10.086 1.00 0.00 N ATOM 100 CA LYS A 7 1.613 -12.027 -9.132 1.00 0.00 C ATOM 101 C LYS A 7 2.099 -11.649 -7.726 1.00 0.00 C ATOM 102 O LYS A 7 1.356 -11.774 -6.750 1.00 0.00 O ATOM 103 CB LYS A 7 2.395 -13.253 -9.635 1.00 0.00 C ATOM 104 CG LYS A 7 2.081 -14.494 -8.775 1.00 0.00 C ATOM 105 CD LYS A 7 0.721 -15.089 -9.178 1.00 0.00 C ATOM 106 CE LYS A 7 0.510 -16.430 -8.462 1.00 0.00 C ATOM 107 NZ LYS A 7 -0.792 -17.022 -8.885 1.00 0.00 N ATOM 0 H LYS A 7 2.497 -11.086 -10.793 1.00 0.00 H new ATOM 0 HA LYS A 7 0.549 -12.255 -9.063 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.138 -13.452 -10.676 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.465 -13.045 -9.605 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.865 -15.241 -8.901 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.068 -14.221 -7.720 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.081 -14.397 -8.919 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.682 -15.232 -10.258 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.326 -17.113 -8.699 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.521 -16.283 -7.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.934 -17.931 -8.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.565 -16.372 -8.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.785 -17.176 -9.913 1.00 0.00 H new ATOM 121 N GLU A 8 3.357 -11.217 -7.631 1.00 0.00 N ATOM 122 CA GLU A 8 3.956 -10.859 -6.338 1.00 0.00 C ATOM 123 C GLU A 8 3.217 -9.706 -5.654 1.00 0.00 C ATOM 124 O GLU A 8 3.091 -9.694 -4.426 1.00 0.00 O ATOM 125 CB GLU A 8 5.431 -10.468 -6.543 1.00 0.00 C ATOM 126 CG GLU A 8 6.252 -11.676 -7.043 1.00 0.00 C ATOM 127 CD GLU A 8 6.185 -12.845 -6.047 1.00 0.00 C ATOM 128 OE1 GLU A 8 6.549 -12.647 -4.896 1.00 0.00 O ATOM 129 OE2 GLU A 8 5.784 -13.924 -6.454 1.00 0.00 O ATOM 0 H GLU A 8 3.982 -11.106 -8.429 1.00 0.00 H new ATOM 0 HA GLU A 8 3.879 -11.732 -5.690 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.499 -9.653 -7.263 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.849 -10.101 -5.605 1.00 0.00 H new ATOM 0 HG2 GLU A 8 5.874 -11.999 -8.013 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.290 -11.378 -7.189 1.00 0.00 H new ATOM 136 N MET A 9 2.759 -8.731 -6.442 1.00 0.00 N ATOM 137 CA MET A 9 2.064 -7.561 -5.890 1.00 0.00 C ATOM 138 C MET A 9 0.825 -7.963 -5.082 1.00 0.00 C ATOM 139 O MET A 9 0.428 -7.241 -4.166 1.00 0.00 O ATOM 140 CB MET A 9 1.674 -6.596 -7.019 1.00 0.00 C ATOM 141 CG MET A 9 1.342 -5.215 -6.436 1.00 0.00 C ATOM 142 SD MET A 9 0.866 -4.087 -7.772 1.00 0.00 S ATOM 143 CE MET A 9 2.431 -4.118 -8.685 1.00 0.00 C ATOM 0 H MET A 9 2.855 -8.726 -7.457 1.00 0.00 H new ATOM 0 HA MET A 9 2.751 -7.059 -5.209 1.00 0.00 H new ATOM 0 HB2 MET A 9 2.492 -6.511 -7.735 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.814 -6.987 -7.562 1.00 0.00 H new ATOM 0 HG2 MET A 9 0.531 -5.300 -5.713 1.00 0.00 H new ATOM 0 HG3 MET A 9 2.205 -4.818 -5.902 1.00 0.00 H new ATOM 0 HE1 MET A 9 2.469 -3.272 -9.371 1.00 0.00 H new ATOM 0 HE2 MET A 9 3.263 -4.054 -7.983 1.00 0.00 H new ATOM 0 HE3 MET A 9 2.504 -5.047 -9.251 1.00 0.00 H new ATOM 153 N ARG A 10 0.224 -9.117 -5.413 1.00 0.00 N ATOM 154 CA ARG A 10 -0.969 -9.602 -4.690 1.00 0.00 C ATOM 155 C ARG A 10 -0.682 -9.733 -3.188 1.00 0.00 C ATOM 156 O ARG A 10 -1.572 -9.531 -2.358 1.00 0.00 O ATOM 157 CB ARG A 10 -1.414 -10.965 -5.242 1.00 0.00 C ATOM 158 CG ARG A 10 -1.878 -10.814 -6.698 1.00 0.00 C ATOM 159 CD ARG A 10 -2.351 -12.170 -7.239 1.00 0.00 C ATOM 160 NE ARG A 10 -3.573 -12.593 -6.551 1.00 0.00 N ATOM 161 CZ ARG A 10 -4.242 -13.695 -6.903 1.00 0.00 C ATOM 162 NH1 ARG A 10 -3.827 -14.439 -7.892 1.00 0.00 N ATOM 163 NH2 ARG A 10 -5.321 -14.029 -6.256 1.00 0.00 N ATOM 0 H ARG A 10 0.538 -9.728 -6.167 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.766 -8.874 -4.837 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.590 -11.676 -5.186 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.224 -11.367 -4.633 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.688 -10.087 -6.757 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.062 -10.433 -7.311 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.535 -12.097 -8.311 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.570 -12.917 -7.100 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.925 -12.028 -5.778 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.984 -14.181 -8.405 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.346 -15.278 -8.152 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.652 -13.450 -5.484 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.835 -14.869 -6.521 1.00 0.00 H new ATOM 177 N ASN A 11 0.569 -10.068 -2.862 1.00 0.00 N ATOM 178 CA ASN A 11 0.993 -10.220 -1.469 1.00 0.00 C ATOM 179 C ASN A 11 0.834 -8.905 -0.694 1.00 0.00 C ATOM 180 O ASN A 11 0.586 -8.922 0.515 1.00 0.00 O ATOM 181 CB ASN A 11 2.459 -10.678 -1.418 1.00 0.00 C ATOM 182 CG ASN A 11 2.598 -12.078 -2.015 1.00 0.00 C ATOM 183 OD1 ASN A 11 2.008 -13.033 -1.508 1.00 0.00 O ATOM 184 ND2 ASN A 11 3.342 -12.257 -3.070 1.00 0.00 N ATOM 0 H ASN A 11 1.307 -10.239 -3.545 1.00 0.00 H new ATOM 0 HA ASN A 11 0.357 -10.971 -1.000 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.086 -9.976 -1.969 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.811 -10.678 -0.387 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.436 -13.188 -3.476 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.830 -11.466 -3.490 1.00 0.00 H new ATOM 191 N ALA A 12 0.989 -7.773 -1.398 1.00 0.00 N ATOM 192 CA ALA A 12 0.877 -6.446 -0.775 1.00 0.00 C ATOM 193 C ALA A 12 0.097 -5.479 -1.676 1.00 0.00 C ATOM 194 O ALA A 12 0.652 -4.930 -2.634 1.00 0.00 O ATOM 195 CB ALA A 12 2.284 -5.885 -0.512 1.00 0.00 C ATOM 0 H ALA A 12 1.192 -7.750 -2.397 1.00 0.00 H new ATOM 0 HA ALA A 12 0.336 -6.550 0.166 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.203 -4.901 -0.050 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.824 -6.556 0.156 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.824 -5.800 -1.455 1.00 0.00 H new ATOM 201 N TYR A 13 -1.190 -5.265 -1.358 1.00 0.00 N ATOM 202 CA TYR A 13 -2.027 -4.351 -2.146 1.00 0.00 C ATOM 203 C TYR A 13 -3.236 -3.858 -1.327 1.00 0.00 C ATOM 204 O TYR A 13 -3.159 -2.802 -0.692 1.00 0.00 O ATOM 205 CB TYR A 13 -2.480 -5.046 -3.446 1.00 0.00 C ATOM 206 CG TYR A 13 -3.097 -4.027 -4.387 1.00 0.00 C ATOM 207 CD1 TYR A 13 -2.280 -3.299 -5.265 1.00 0.00 C ATOM 208 CD2 TYR A 13 -4.481 -3.811 -4.385 1.00 0.00 C ATOM 209 CE1 TYR A 13 -2.847 -2.359 -6.135 1.00 0.00 C ATOM 210 CE2 TYR A 13 -5.047 -2.872 -5.255 1.00 0.00 C ATOM 211 CZ TYR A 13 -4.230 -2.146 -6.130 1.00 0.00 C ATOM 212 OH TYR A 13 -4.789 -1.220 -6.988 1.00 0.00 O ATOM 0 H TYR A 13 -1.667 -5.706 -0.572 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.435 -3.474 -2.408 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.629 -5.529 -3.926 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.204 -5.828 -3.218 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.213 -3.464 -5.270 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.113 -4.370 -3.711 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.217 -1.799 -6.810 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.114 -2.707 -5.251 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.760 -1.197 -6.857 1.00 0.00 H new ATOM 222 N TRP A 14 -4.348 -4.614 -1.352 1.00 0.00 N ATOM 223 CA TRP A 14 -5.564 -4.230 -0.617 1.00 0.00 C ATOM 224 C TRP A 14 -5.286 -4.078 0.881 1.00 0.00 C ATOM 225 O TRP A 14 -5.927 -3.265 1.558 1.00 0.00 O ATOM 226 CB TRP A 14 -6.670 -5.280 -0.813 1.00 0.00 C ATOM 227 CG TRP A 14 -7.089 -5.339 -2.250 1.00 0.00 C ATOM 228 CD1 TRP A 14 -7.795 -4.382 -2.897 1.00 0.00 C ATOM 229 CD2 TRP A 14 -6.848 -6.397 -3.223 1.00 0.00 C ATOM 230 NE1 TRP A 14 -7.996 -4.783 -4.206 1.00 0.00 N ATOM 231 CE2 TRP A 14 -7.433 -6.019 -4.455 1.00 0.00 C ATOM 232 CE3 TRP A 14 -6.183 -7.635 -3.156 1.00 0.00 C ATOM 233 CZ2 TRP A 14 -7.360 -6.840 -5.581 1.00 0.00 C ATOM 234 CZ3 TRP A 14 -6.109 -8.464 -4.288 1.00 0.00 C ATOM 235 CH2 TRP A 14 -6.698 -8.067 -5.498 1.00 0.00 C ATOM 0 H TRP A 14 -4.429 -5.489 -1.870 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.892 -3.270 -1.016 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.312 -6.258 -0.492 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.528 -5.034 -0.188 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.144 -3.457 -2.463 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.499 -4.233 -4.902 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.727 -7.950 -2.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.813 -6.529 -6.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.596 -9.412 -4.226 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.640 -8.709 -6.364 1.00 0.00 H new ATOM 246 N GLU A 15 -4.337 -4.872 1.390 1.00 0.00 N ATOM 247 CA GLU A 15 -3.977 -4.842 2.814 1.00 0.00 C ATOM 248 C GLU A 15 -3.708 -3.408 3.283 1.00 0.00 C ATOM 249 O GLU A 15 -4.024 -3.052 4.420 1.00 0.00 O ATOM 250 CB GLU A 15 -2.733 -5.713 3.052 1.00 0.00 C ATOM 251 CG GLU A 15 -2.453 -5.841 4.565 1.00 0.00 C ATOM 252 CD GLU A 15 -1.174 -6.653 4.846 1.00 0.00 C ATOM 253 OE1 GLU A 15 -0.689 -7.331 3.950 1.00 0.00 O ATOM 254 OE2 GLU A 15 -0.696 -6.583 5.967 1.00 0.00 O ATOM 0 H GLU A 15 -3.804 -5.544 0.838 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.814 -5.237 3.390 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.884 -6.701 2.618 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.871 -5.273 2.551 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.355 -4.847 5.001 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.302 -6.321 5.052 1.00 0.00 H new ATOM 261 N ILE A 16 -3.135 -2.593 2.394 1.00 0.00 N ATOM 262 CA ILE A 16 -2.837 -1.196 2.719 1.00 0.00 C ATOM 263 C ILE A 16 -4.131 -0.424 2.997 1.00 0.00 C ATOM 264 O ILE A 16 -4.225 0.313 3.983 1.00 0.00 O ATOM 265 CB ILE A 16 -2.073 -0.535 1.551 1.00 0.00 C ATOM 266 CG1 ILE A 16 -0.741 -1.278 1.317 1.00 0.00 C ATOM 267 CG2 ILE A 16 -1.793 0.947 1.871 1.00 0.00 C ATOM 268 CD1 ILE A 16 -0.066 -0.761 0.041 1.00 0.00 C ATOM 0 H ILE A 16 -2.870 -2.874 1.450 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.215 -1.172 3.614 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.683 -0.592 0.650 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.080 -1.133 2.172 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.923 -2.349 1.233 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.254 1.403 1.041 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.737 1.471 2.022 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.190 1.016 2.777 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.873 -1.292 -0.115 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.723 -0.929 -0.812 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.133 0.306 0.141 1.00 0.00 H new ATOM 280 N ALA A 17 -5.115 -0.600 2.113 1.00 0.00 N ATOM 281 CA ALA A 17 -6.407 0.079 2.243 1.00 0.00 C ATOM 282 C ALA A 17 -7.209 -0.453 3.434 1.00 0.00 C ATOM 283 O ALA A 17 -8.138 0.212 3.903 1.00 0.00 O ATOM 284 CB ALA A 17 -7.219 -0.106 0.956 1.00 0.00 C ATOM 0 H ALA A 17 -5.042 -1.208 1.297 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.212 1.138 2.414 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.179 0.400 1.056 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.670 0.319 0.115 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.385 -1.169 0.780 1.00 0.00 H new ATOM 290 N LEU A 18 -6.860 -1.660 3.901 1.00 0.00 N ATOM 291 CA LEU A 18 -7.567 -2.289 5.022 1.00 0.00 C ATOM 292 C LEU A 18 -7.589 -1.384 6.261 1.00 0.00 C ATOM 293 O LEU A 18 -8.608 -1.309 6.954 1.00 0.00 O ATOM 294 CB LEU A 18 -6.900 -3.629 5.375 1.00 0.00 C ATOM 295 CG LEU A 18 -7.758 -4.411 6.391 1.00 0.00 C ATOM 296 CD1 LEU A 18 -9.056 -4.897 5.726 1.00 0.00 C ATOM 297 CD2 LEU A 18 -6.964 -5.624 6.903 1.00 0.00 C ATOM 0 H LEU A 18 -6.095 -2.217 3.521 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.598 -2.457 4.710 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.765 -4.223 4.471 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.908 -3.450 5.790 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.009 -3.754 7.224 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.653 -5.448 6.453 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.623 -4.039 5.365 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.813 -5.550 4.887 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.569 -6.178 7.621 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.711 -6.273 6.065 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.049 -5.282 7.387 1.00 0.00 H new ATOM 309 N LEU A 19 -6.468 -0.704 6.538 1.00 0.00 N ATOM 310 CA LEU A 19 -6.390 0.182 7.706 1.00 0.00 C ATOM 311 C LEU A 19 -7.312 1.408 7.494 1.00 0.00 C ATOM 312 O LEU A 19 -7.149 2.140 6.515 1.00 0.00 O ATOM 313 CB LEU A 19 -4.935 0.644 7.911 1.00 0.00 C ATOM 314 CG LEU A 19 -3.958 -0.514 8.313 1.00 0.00 C ATOM 315 CD1 LEU A 19 -4.681 -1.813 8.713 1.00 0.00 C ATOM 316 CD2 LEU A 19 -2.995 -0.815 7.154 1.00 0.00 C ATOM 0 H LEU A 19 -5.616 -0.749 5.979 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.719 -0.360 8.593 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.577 1.107 6.991 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.912 1.412 8.684 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.414 -0.163 9.190 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.945 -2.572 8.979 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.329 -1.620 9.568 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.282 -2.168 7.875 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.320 -1.621 7.442 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.566 -1.116 6.276 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.415 0.078 6.921 1.00 0.00 H new ATOM 328 N PRO A 20 -8.297 1.614 8.368 1.00 0.00 N ATOM 329 CA PRO A 20 -9.298 2.735 8.258 1.00 0.00 C ATOM 330 C PRO A 20 -8.938 4.063 8.960 1.00 0.00 C ATOM 331 O PRO A 20 -9.754 4.990 8.929 1.00 0.00 O ATOM 332 CB PRO A 20 -10.514 2.108 8.936 1.00 0.00 C ATOM 333 CG PRO A 20 -9.930 1.331 10.071 1.00 0.00 C ATOM 334 CD PRO A 20 -8.580 0.799 9.573 1.00 0.00 C ATOM 0 HA PRO A 20 -9.406 3.050 7.220 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -11.211 2.868 9.289 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -11.065 1.463 8.252 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -9.800 1.963 10.950 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -10.588 0.512 10.362 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.802 0.917 10.327 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.633 -0.263 9.333 1.00 0.00 H new ATOM 342 N ASN A 21 -7.774 4.161 9.621 1.00 0.00 N ATOM 343 CA ASN A 21 -7.426 5.395 10.352 1.00 0.00 C ATOM 344 C ASN A 21 -6.466 6.302 9.582 1.00 0.00 C ATOM 345 O ASN A 21 -6.132 7.390 10.062 1.00 0.00 O ATOM 346 CB ASN A 21 -6.822 5.031 11.719 1.00 0.00 C ATOM 347 CG ASN A 21 -5.673 4.037 11.562 1.00 0.00 C ATOM 348 OD1 ASN A 21 -5.111 3.889 10.476 1.00 0.00 O ATOM 349 ND2 ASN A 21 -5.295 3.338 12.594 1.00 0.00 N ATOM 0 H ASN A 21 -7.072 3.422 9.667 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.350 5.959 10.482 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.462 5.933 12.214 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.593 4.603 12.359 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.532 2.667 12.504 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.762 3.462 13.493 1.00 0.00 H new ATOM 356 N LEU A 22 -6.037 5.874 8.394 1.00 0.00 N ATOM 357 CA LEU A 22 -5.124 6.694 7.590 1.00 0.00 C ATOM 358 C LEU A 22 -5.897 7.678 6.727 1.00 0.00 C ATOM 359 O LEU A 22 -6.979 7.364 6.223 1.00 0.00 O ATOM 360 CB LEU A 22 -4.244 5.827 6.679 1.00 0.00 C ATOM 361 CG LEU A 22 -3.367 4.878 7.515 1.00 0.00 C ATOM 362 CD1 LEU A 22 -3.969 3.476 7.507 1.00 0.00 C ATOM 363 CD2 LEU A 22 -1.953 4.827 6.920 1.00 0.00 C ATOM 0 H LEU A 22 -6.299 4.983 7.972 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.488 7.237 8.289 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.872 5.248 6.002 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.612 6.465 6.061 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.320 5.245 8.540 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.344 2.808 8.100 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.972 3.508 7.933 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.022 3.108 6.482 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.333 4.155 7.513 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.003 4.464 5.893 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.518 5.826 6.931 1.00 0.00 H new ATOM 375 N ASN A 23 -5.319 8.874 6.557 1.00 0.00 N ATOM 376 CA ASN A 23 -5.941 9.931 5.738 1.00 0.00 C ATOM 377 C ASN A 23 -6.204 9.427 4.309 1.00 0.00 C ATOM 378 O ASN A 23 -5.425 8.634 3.770 1.00 0.00 O ATOM 379 CB ASN A 23 -5.028 11.167 5.683 1.00 0.00 C ATOM 380 CG ASN A 23 -4.731 11.679 7.094 1.00 0.00 C ATOM 381 OD1 ASN A 23 -5.645 11.853 7.903 1.00 0.00 O ATOM 382 ND2 ASN A 23 -3.500 11.928 7.443 1.00 0.00 N ATOM 0 H ASN A 23 -4.425 9.137 6.972 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.891 10.202 6.199 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.096 10.915 5.178 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.505 11.953 5.098 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.295 12.266 8.383 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.742 11.785 6.776 1.00 0.00 H new ATOM 389 N ASN A 24 -7.319 9.879 3.719 1.00 0.00 N ATOM 390 CA ASN A 24 -7.711 9.459 2.363 1.00 0.00 C ATOM 391 C ASN A 24 -6.588 9.683 1.344 1.00 0.00 C ATOM 392 O ASN A 24 -6.375 8.847 0.460 1.00 0.00 O ATOM 393 CB ASN A 24 -8.963 10.234 1.921 1.00 0.00 C ATOM 394 CG ASN A 24 -10.144 9.917 2.840 1.00 0.00 C ATOM 395 OD1 ASN A 24 -10.733 10.822 3.431 1.00 0.00 O ATOM 396 ND2 ASN A 24 -10.530 8.681 2.992 1.00 0.00 N ATOM 0 H ASN A 24 -7.966 10.535 4.157 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.922 8.390 2.399 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.759 11.305 1.938 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.215 9.973 0.893 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.320 8.464 3.600 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.042 7.931 2.503 1.00 0.00 H new ATOM 403 N GLN A 25 -5.881 10.809 1.473 1.00 0.00 N ATOM 404 CA GLN A 25 -4.784 11.129 0.556 1.00 0.00 C ATOM 405 C GLN A 25 -3.666 10.090 0.652 1.00 0.00 C ATOM 406 O GLN A 25 -3.102 9.683 -0.366 1.00 0.00 O ATOM 407 CB GLN A 25 -4.219 12.521 0.875 1.00 0.00 C ATOM 408 CG GLN A 25 -5.274 13.592 0.558 1.00 0.00 C ATOM 409 CD GLN A 25 -4.760 14.991 0.920 1.00 0.00 C ATOM 410 OE1 GLN A 25 -3.901 15.143 1.790 1.00 0.00 O ATOM 411 NE2 GLN A 25 -5.242 16.030 0.296 1.00 0.00 N ATOM 0 H GLN A 25 -6.046 11.509 2.197 1.00 0.00 H new ATOM 0 HA GLN A 25 -5.181 11.119 -0.459 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.934 12.577 1.926 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.317 12.701 0.290 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.527 13.556 -0.502 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.189 13.382 1.112 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.953 15.907 -0.425 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.908 16.965 0.529 1.00 0.00 H new ATOM 420 N GLN A 26 -3.354 9.670 1.881 1.00 0.00 N ATOM 421 CA GLN A 26 -2.299 8.680 2.105 1.00 0.00 C ATOM 422 C GLN A 26 -2.675 7.332 1.487 1.00 0.00 C ATOM 423 O GLN A 26 -1.847 6.692 0.834 1.00 0.00 O ATOM 424 CB GLN A 26 -2.051 8.511 3.612 1.00 0.00 C ATOM 425 CG GLN A 26 -1.499 9.820 4.201 1.00 0.00 C ATOM 426 CD GLN A 26 -1.337 9.688 5.713 1.00 0.00 C ATOM 427 OE1 GLN A 26 -2.381 9.421 6.445 1.00 0.00 O flip ATOM 428 NE2 GLN A 26 -0.233 9.830 6.238 1.00 0.00 N flip ATOM 0 H GLN A 26 -3.814 9.998 2.730 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.388 9.037 1.625 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.979 8.239 4.114 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.345 7.698 3.785 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.538 10.057 3.744 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.174 10.645 3.970 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.583 10.039 5.662 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.134 9.739 7.249 1.00 0.00 H new ATOM 437 N LYS A 27 -3.930 6.911 1.695 1.00 0.00 N ATOM 438 CA LYS A 27 -4.411 5.636 1.155 1.00 0.00 C ATOM 439 C LYS A 27 -4.335 5.644 -0.369 1.00 0.00 C ATOM 440 O LYS A 27 -3.729 4.755 -0.977 1.00 0.00 O ATOM 441 CB LYS A 27 -5.865 5.397 1.583 1.00 0.00 C ATOM 442 CG LYS A 27 -5.946 5.211 3.105 1.00 0.00 C ATOM 443 CD LYS A 27 -7.418 5.083 3.529 1.00 0.00 C ATOM 444 CE LYS A 27 -7.990 3.723 3.083 1.00 0.00 C ATOM 445 NZ LYS A 27 -8.521 2.985 4.267 1.00 0.00 N ATOM 0 H LYS A 27 -4.625 7.432 2.230 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.779 4.838 1.545 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.485 6.241 1.279 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.259 4.514 1.080 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.392 4.321 3.403 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.483 6.059 3.611 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.501 5.182 4.611 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.001 5.892 3.089 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.784 3.874 2.351 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.214 3.134 2.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.653 1.983 4.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.847 3.062 5.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.434 3.395 4.551 1.00 0.00 H new ATOM 459 N ARG A 28 -4.955 6.661 -0.971 1.00 0.00 N ATOM 460 CA ARG A 28 -4.967 6.808 -2.429 1.00 0.00 C ATOM 461 C ARG A 28 -3.539 6.901 -2.974 1.00 0.00 C ATOM 462 O ARG A 28 -3.230 6.345 -4.034 1.00 0.00 O ATOM 463 CB ARG A 28 -5.756 8.071 -2.813 1.00 0.00 C ATOM 464 CG ARG A 28 -5.912 8.157 -4.341 1.00 0.00 C ATOM 465 CD ARG A 28 -6.637 9.456 -4.724 1.00 0.00 C ATOM 466 NE ARG A 28 -7.994 9.469 -4.166 1.00 0.00 N ATOM 467 CZ ARG A 28 -8.825 10.499 -4.345 1.00 0.00 C ATOM 468 NH1 ARG A 28 -8.453 11.543 -5.036 1.00 0.00 N ATOM 469 NH2 ARG A 28 -10.018 10.463 -3.826 1.00 0.00 N ATOM 0 H ARG A 28 -5.456 7.396 -0.471 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.446 5.932 -2.865 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.738 8.053 -2.341 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.241 8.957 -2.442 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.932 8.124 -4.817 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.473 7.297 -4.706 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.077 10.315 -4.354 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.682 9.548 -5.809 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.313 8.666 -3.624 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.519 11.577 -5.445 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.096 12.324 -5.166 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.315 9.651 -3.285 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.656 11.247 -3.960 1.00 0.00 H new ATOM 483 N ALA A 29 -2.678 7.610 -2.238 1.00 0.00 N ATOM 484 CA ALA A 29 -1.284 7.785 -2.643 1.00 0.00 C ATOM 485 C ALA A 29 -0.541 6.445 -2.671 1.00 0.00 C ATOM 486 O ALA A 29 0.242 6.191 -3.592 1.00 0.00 O ATOM 487 CB ALA A 29 -0.582 8.754 -1.682 1.00 0.00 C ATOM 0 H ALA A 29 -2.923 8.070 -1.361 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.271 8.198 -3.651 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.456 8.881 -1.988 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.088 9.719 -1.705 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.615 8.351 -0.670 1.00 0.00 H new ATOM 493 N PHE A 30 -0.783 5.596 -1.662 1.00 0.00 N ATOM 494 CA PHE A 30 -0.118 4.288 -1.594 1.00 0.00 C ATOM 495 C PHE A 30 -0.490 3.419 -2.793 1.00 0.00 C ATOM 496 O PHE A 30 0.387 2.833 -3.438 1.00 0.00 O ATOM 497 CB PHE A 30 -0.490 3.556 -0.294 1.00 0.00 C ATOM 498 CG PHE A 30 0.438 3.986 0.828 1.00 0.00 C ATOM 499 CD1 PHE A 30 1.822 3.794 0.702 1.00 0.00 C ATOM 500 CD2 PHE A 30 -0.081 4.573 1.990 1.00 0.00 C ATOM 501 CE1 PHE A 30 2.682 4.188 1.732 1.00 0.00 C ATOM 502 CE2 PHE A 30 0.782 4.966 3.020 1.00 0.00 C ATOM 503 CZ PHE A 30 2.164 4.774 2.890 1.00 0.00 C ATOM 0 H PHE A 30 -1.425 5.788 -0.893 1.00 0.00 H new ATOM 0 HA PHE A 30 0.957 4.465 -1.610 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.524 3.776 -0.026 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.421 2.478 -0.441 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.224 3.341 -0.192 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.146 4.722 2.091 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.747 4.039 1.632 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.382 5.418 3.916 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.829 5.079 3.685 1.00 0.00 H new ATOM 513 N ILE A 31 -1.793 3.341 -3.095 1.00 0.00 N ATOM 514 CA ILE A 31 -2.272 2.539 -4.232 1.00 0.00 C ATOM 515 C ILE A 31 -1.630 3.026 -5.540 1.00 0.00 C ATOM 516 O ILE A 31 -1.262 2.217 -6.394 1.00 0.00 O ATOM 517 CB ILE A 31 -3.815 2.590 -4.313 1.00 0.00 C ATOM 518 CG1 ILE A 31 -4.409 1.924 -3.051 1.00 0.00 C ATOM 519 CG2 ILE A 31 -4.304 1.843 -5.569 1.00 0.00 C ATOM 520 CD1 ILE A 31 -5.937 2.053 -3.045 1.00 0.00 C ATOM 0 H ILE A 31 -2.529 3.818 -2.574 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.977 1.501 -4.080 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.140 3.629 -4.372 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.127 0.872 -3.021 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.995 2.391 -2.157 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.392 1.885 -5.617 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.884 2.312 -6.458 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.983 0.803 -5.522 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -6.339 1.579 -2.150 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.213 3.107 -3.052 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -6.347 1.565 -3.929 1.00 0.00 H new ATOM 532 N ARG A 32 -1.474 4.348 -5.671 1.00 0.00 N ATOM 533 CA ARG A 32 -0.839 4.923 -6.859 1.00 0.00 C ATOM 534 C ARG A 32 0.642 4.526 -6.903 1.00 0.00 C ATOM 535 O ARG A 32 1.181 4.215 -7.972 1.00 0.00 O ATOM 536 CB ARG A 32 -0.962 6.456 -6.840 1.00 0.00 C ATOM 537 CG ARG A 32 -0.408 7.043 -8.152 1.00 0.00 C ATOM 538 CD ARG A 32 -0.355 8.574 -8.064 1.00 0.00 C ATOM 539 NE ARG A 32 0.127 9.140 -9.329 1.00 0.00 N ATOM 540 CZ ARG A 32 1.397 9.009 -9.729 1.00 0.00 C ATOM 541 NH1 ARG A 32 2.272 8.382 -8.988 1.00 0.00 N ATOM 542 NH2 ARG A 32 1.768 9.519 -10.868 1.00 0.00 N ATOM 0 H ARG A 32 -1.775 5.032 -4.977 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.343 4.538 -7.745 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.006 6.744 -6.715 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.415 6.863 -5.990 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.589 6.647 -8.344 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.037 6.741 -8.989 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.346 8.967 -7.836 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.303 8.876 -7.249 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.527 9.650 -9.923 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.990 7.985 -8.092 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.237 8.290 -9.306 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.092 10.015 -11.449 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.735 9.423 -11.179 1.00 0.00 H new ATOM 556 N SER A 33 1.290 4.561 -5.730 1.00 0.00 N ATOM 557 CA SER A 33 2.716 4.231 -5.616 1.00 0.00 C ATOM 558 C SER A 33 3.013 2.814 -6.112 1.00 0.00 C ATOM 559 O SER A 33 4.063 2.583 -6.721 1.00 0.00 O ATOM 560 CB SER A 33 3.175 4.375 -4.161 1.00 0.00 C ATOM 561 OG SER A 33 2.933 5.704 -3.719 1.00 0.00 O ATOM 0 H SER A 33 0.848 4.815 -4.847 1.00 0.00 H new ATOM 0 HA SER A 33 3.266 4.930 -6.246 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.641 3.667 -3.528 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.236 4.140 -4.078 1.00 0.00 H new ATOM 0 HG SER A 33 1.974 5.825 -3.557 1.00 0.00 H new ATOM 567 N LEU A 34 2.093 1.871 -5.850 1.00 0.00 N ATOM 568 CA LEU A 34 2.279 0.475 -6.287 1.00 0.00 C ATOM 569 C LEU A 34 2.614 0.423 -7.782 1.00 0.00 C ATOM 570 O LEU A 34 3.616 -0.174 -8.185 1.00 0.00 O ATOM 571 CB LEU A 34 0.994 -0.346 -6.033 1.00 0.00 C ATOM 572 CG LEU A 34 1.074 -1.162 -4.730 1.00 0.00 C ATOM 573 CD1 LEU A 34 2.174 -2.222 -4.854 1.00 0.00 C ATOM 574 CD2 LEU A 34 1.348 -0.245 -3.527 1.00 0.00 C ATOM 0 H LEU A 34 1.224 2.045 -5.345 1.00 0.00 H new ATOM 0 HA LEU A 34 3.102 0.050 -5.713 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.138 0.327 -5.986 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.824 -1.020 -6.872 1.00 0.00 H new ATOM 0 HG LEU A 34 0.116 -1.656 -4.566 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.229 -2.799 -3.931 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.945 -2.889 -5.685 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.131 -1.733 -5.034 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.400 -0.844 -2.618 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.295 0.275 -3.674 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.544 0.485 -3.435 1.00 0.00 H new ATOM 586 N TYR A 35 1.764 1.063 -8.586 1.00 0.00 N ATOM 587 CA TYR A 35 1.954 1.109 -10.036 1.00 0.00 C ATOM 588 C TYR A 35 3.226 1.887 -10.393 1.00 0.00 C ATOM 589 O TYR A 35 3.918 1.545 -11.356 1.00 0.00 O ATOM 590 CB TYR A 35 0.733 1.770 -10.695 1.00 0.00 C ATOM 591 CG TYR A 35 0.845 1.677 -12.207 1.00 0.00 C ATOM 592 CD1 TYR A 35 0.404 0.524 -12.873 1.00 0.00 C ATOM 593 CD2 TYR A 35 1.389 2.741 -12.940 1.00 0.00 C ATOM 594 CE1 TYR A 35 0.507 0.437 -14.267 1.00 0.00 C ATOM 595 CE2 TYR A 35 1.491 2.653 -14.334 1.00 0.00 C ATOM 596 CZ TYR A 35 1.050 1.501 -14.997 1.00 0.00 C ATOM 597 OH TYR A 35 1.150 1.414 -16.371 1.00 0.00 O ATOM 0 H TYR A 35 0.935 1.558 -8.256 1.00 0.00 H new ATOM 0 HA TYR A 35 2.061 0.089 -10.407 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.181 1.281 -10.359 1.00 0.00 H new ATOM 0 HB3 TYR A 35 0.666 2.814 -10.391 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.015 -0.297 -12.311 1.00 0.00 H new ATOM 0 HD2 TYR A 35 1.730 3.629 -12.429 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.167 -0.451 -14.779 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.910 3.474 -14.898 1.00 0.00 H new ATOM 0 HH TYR A 35 1.548 2.238 -16.723 1.00 0.00 H new ATOM 607 N ASP A 36 3.505 2.945 -9.621 1.00 0.00 N ATOM 608 CA ASP A 36 4.677 3.794 -9.863 1.00 0.00 C ATOM 609 C ASP A 36 5.979 2.983 -9.859 1.00 0.00 C ATOM 610 O ASP A 36 6.861 3.227 -10.686 1.00 0.00 O ATOM 611 CB ASP A 36 4.748 4.899 -8.797 1.00 0.00 C ATOM 612 CG ASP A 36 5.497 6.119 -9.344 1.00 0.00 C ATOM 613 OD1 ASP A 36 6.680 5.994 -9.615 1.00 0.00 O ATOM 614 OD2 ASP A 36 4.872 7.162 -9.486 1.00 0.00 O ATOM 0 H ASP A 36 2.936 3.233 -8.825 1.00 0.00 H new ATOM 0 HA ASP A 36 4.567 4.240 -10.851 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.741 5.187 -8.495 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.253 4.523 -7.907 1.00 0.00 H new ATOM 619 N ASP A 37 6.094 2.021 -8.930 1.00 0.00 N ATOM 620 CA ASP A 37 7.302 1.187 -8.846 1.00 0.00 C ATOM 621 C ASP A 37 7.026 -0.116 -8.056 1.00 0.00 C ATOM 622 O ASP A 37 6.803 -0.059 -6.841 1.00 0.00 O ATOM 623 CB ASP A 37 8.446 1.976 -8.179 1.00 0.00 C ATOM 624 CG ASP A 37 9.795 1.583 -8.791 1.00 0.00 C ATOM 625 OD1 ASP A 37 10.144 0.414 -8.716 1.00 0.00 O ATOM 626 OD2 ASP A 37 10.461 2.456 -9.327 1.00 0.00 O ATOM 0 H ASP A 37 5.378 1.804 -8.237 1.00 0.00 H new ATOM 0 HA ASP A 37 7.597 0.915 -9.860 1.00 0.00 H new ATOM 0 HB2 ASP A 37 8.280 3.046 -8.305 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.455 1.779 -7.107 1.00 0.00 H new ATOM 631 N PRO A 38 7.028 -1.288 -8.702 1.00 0.00 N ATOM 632 CA PRO A 38 6.755 -2.588 -7.999 1.00 0.00 C ATOM 633 C PRO A 38 7.768 -2.905 -6.897 1.00 0.00 C ATOM 634 O PRO A 38 7.449 -3.630 -5.952 1.00 0.00 O ATOM 635 CB PRO A 38 6.814 -3.647 -9.110 1.00 0.00 C ATOM 636 CG PRO A 38 7.556 -3.015 -10.239 1.00 0.00 C ATOM 637 CD PRO A 38 7.288 -1.516 -10.146 1.00 0.00 C ATOM 0 HA PRO A 38 5.794 -2.554 -7.486 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.322 -4.548 -8.765 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.812 -3.945 -9.419 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.623 -3.224 -10.167 1.00 0.00 H new ATOM 0 HG3 PRO A 38 7.217 -3.411 -11.196 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.142 -0.935 -10.495 1.00 0.00 H new ATOM 0 HD3 PRO A 38 6.433 -1.224 -10.757 1.00 0.00 H new ATOM 645 N SER A 39 8.984 -2.375 -7.024 1.00 0.00 N ATOM 646 CA SER A 39 10.022 -2.631 -6.025 1.00 0.00 C ATOM 647 C SER A 39 9.631 -2.038 -4.670 1.00 0.00 C ATOM 648 O SER A 39 10.005 -2.571 -3.621 1.00 0.00 O ATOM 649 CB SER A 39 11.359 -2.037 -6.485 1.00 0.00 C ATOM 650 OG SER A 39 11.292 -0.616 -6.443 1.00 0.00 O ATOM 0 H SER A 39 9.272 -1.774 -7.796 1.00 0.00 H new ATOM 0 HA SER A 39 10.128 -3.710 -5.915 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.166 -2.392 -5.843 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.587 -2.370 -7.497 1.00 0.00 H new ATOM 0 HG SER A 39 11.000 -0.276 -7.315 1.00 0.00 H new ATOM 656 N GLN A 40 8.894 -0.924 -4.705 1.00 0.00 N ATOM 657 CA GLN A 40 8.469 -0.241 -3.487 1.00 0.00 C ATOM 658 C GLN A 40 7.351 -0.983 -2.755 1.00 0.00 C ATOM 659 O GLN A 40 7.241 -0.848 -1.544 1.00 0.00 O ATOM 660 CB GLN A 40 8.021 1.182 -3.831 1.00 0.00 C ATOM 661 CG GLN A 40 9.245 2.000 -4.244 1.00 0.00 C ATOM 662 CD GLN A 40 8.842 3.425 -4.613 1.00 0.00 C ATOM 663 OE1 GLN A 40 7.929 3.633 -5.414 1.00 0.00 O ATOM 664 NE2 GLN A 40 9.471 4.427 -4.070 1.00 0.00 N ATOM 0 H GLN A 40 8.580 -0.478 -5.567 1.00 0.00 H new ATOM 0 HA GLN A 40 9.323 -0.213 -2.811 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.290 1.162 -4.640 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.533 1.642 -2.972 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.967 2.021 -3.428 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.737 1.525 -5.093 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.227 4.256 -3.407 1.00 0.00 H new ATOM 0 HE22 GLN A 40 9.208 5.383 -4.308 1.00 0.00 H new ATOM 673 N SER A 41 6.518 -1.737 -3.491 1.00 0.00 N ATOM 674 CA SER A 41 5.370 -2.471 -2.899 1.00 0.00 C ATOM 675 C SER A 41 5.663 -2.991 -1.482 1.00 0.00 C ATOM 676 O SER A 41 4.810 -2.906 -0.592 1.00 0.00 O ATOM 677 CB SER A 41 4.988 -3.653 -3.797 1.00 0.00 C ATOM 678 OG SER A 41 4.967 -3.233 -5.155 1.00 0.00 O ATOM 0 H SER A 41 6.612 -1.859 -4.499 1.00 0.00 H new ATOM 0 HA SER A 41 4.546 -1.761 -2.827 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.702 -4.466 -3.668 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.010 -4.039 -3.510 1.00 0.00 H new ATOM 0 HG SER A 41 5.682 -3.686 -5.649 1.00 0.00 H new ATOM 684 N ALA A 42 6.876 -3.503 -1.282 1.00 0.00 N ATOM 685 CA ALA A 42 7.296 -4.014 0.023 1.00 0.00 C ATOM 686 C ALA A 42 7.420 -2.876 1.039 1.00 0.00 C ATOM 687 O ALA A 42 6.807 -2.906 2.112 1.00 0.00 O ATOM 688 CB ALA A 42 8.660 -4.690 -0.126 1.00 0.00 C ATOM 0 H ALA A 42 7.588 -3.575 -2.009 1.00 0.00 H new ATOM 0 HA ALA A 42 6.549 -4.723 0.378 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.983 -5.075 0.841 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.583 -5.513 -0.836 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.388 -3.965 -0.489 1.00 0.00 H new ATOM 694 N ASN A 43 8.227 -1.880 0.681 1.00 0.00 N ATOM 695 CA ASN A 43 8.460 -0.725 1.543 1.00 0.00 C ATOM 696 C ASN A 43 7.153 0.046 1.781 1.00 0.00 C ATOM 697 O ASN A 43 6.886 0.477 2.901 1.00 0.00 O ATOM 698 CB ASN A 43 9.564 0.172 0.916 1.00 0.00 C ATOM 699 CG ASN A 43 9.001 1.477 0.368 1.00 0.00 C ATOM 700 OD1 ASN A 43 8.407 1.463 -0.782 1.00 0.00 O flip ATOM 701 ND2 ASN A 43 9.103 2.526 1.004 1.00 0.00 N flip ATOM 0 H ASN A 43 8.732 -1.850 -0.204 1.00 0.00 H new ATOM 0 HA ASN A 43 8.810 -1.060 2.520 1.00 0.00 H new ATOM 0 HB2 ASN A 43 10.322 0.392 1.668 1.00 0.00 H new ATOM 0 HB3 ASN A 43 10.061 -0.373 0.113 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.572 2.530 1.910 1.00 0.00 H new ATOM 0 HD22 ASN A 43 8.718 3.391 0.625 1.00 0.00 H new ATOM 708 N LEU A 44 6.350 0.209 0.720 1.00 0.00 N ATOM 709 CA LEU A 44 5.073 0.930 0.815 1.00 0.00 C ATOM 710 C LEU A 44 4.163 0.283 1.860 1.00 0.00 C ATOM 711 O LEU A 44 3.546 0.978 2.668 1.00 0.00 O ATOM 712 CB LEU A 44 4.340 0.903 -0.529 1.00 0.00 C ATOM 713 CG LEU A 44 5.184 1.531 -1.663 1.00 0.00 C ATOM 714 CD1 LEU A 44 4.444 1.374 -3.001 1.00 0.00 C ATOM 715 CD2 LEU A 44 5.429 3.021 -1.398 1.00 0.00 C ATOM 0 H LEU A 44 6.562 -0.148 -0.212 1.00 0.00 H new ATOM 0 HA LEU A 44 5.299 1.957 1.101 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.095 -0.127 -0.788 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.397 1.442 -0.438 1.00 0.00 H new ATOM 0 HG LEU A 44 6.145 1.017 -1.702 1.00 0.00 H new ATOM 0 HD11 LEU A 44 5.039 1.817 -3.800 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.288 0.315 -3.209 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.479 1.879 -2.945 1.00 0.00 H new ATOM 0 HD21 LEU A 44 6.025 3.442 -2.208 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.473 3.542 -1.341 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.963 3.140 -0.456 1.00 0.00 H new ATOM 727 N LEU A 45 4.091 -1.056 1.833 1.00 0.00 N ATOM 728 CA LEU A 45 3.262 -1.806 2.785 1.00 0.00 C ATOM 729 C LEU A 45 3.715 -1.515 4.218 1.00 0.00 C ATOM 730 O LEU A 45 2.896 -1.209 5.090 1.00 0.00 O ATOM 731 CB LEU A 45 3.360 -3.310 2.473 1.00 0.00 C ATOM 732 CG LEU A 45 2.716 -4.161 3.590 1.00 0.00 C ATOM 733 CD1 LEU A 45 1.231 -3.798 3.754 1.00 0.00 C ATOM 734 CD2 LEU A 45 2.837 -5.651 3.236 1.00 0.00 C ATOM 0 H LEU A 45 4.595 -1.639 1.165 1.00 0.00 H new ATOM 0 HA LEU A 45 2.222 -1.495 2.689 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.866 -3.519 1.524 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.407 -3.591 2.357 1.00 0.00 H new ATOM 0 HG LEU A 45 3.236 -3.959 4.526 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.793 -4.407 4.545 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.141 -2.744 4.016 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.705 -3.986 2.818 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.382 -6.250 4.025 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.325 -5.844 2.293 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.889 -5.918 3.139 1.00 0.00 H new ATOM 746 N ALA A 46 5.029 -1.588 4.436 1.00 0.00 N ATOM 747 CA ALA A 46 5.595 -1.302 5.755 1.00 0.00 C ATOM 748 C ALA A 46 5.319 0.155 6.126 1.00 0.00 C ATOM 749 O ALA A 46 4.938 0.464 7.259 1.00 0.00 O ATOM 750 CB ALA A 46 7.105 -1.549 5.742 1.00 0.00 C ATOM 0 H ALA A 46 5.715 -1.840 3.724 1.00 0.00 H new ATOM 0 HA ALA A 46 5.132 -1.960 6.491 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.517 -1.334 6.728 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.301 -2.590 5.486 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.574 -0.899 5.003 1.00 0.00 H new ATOM 756 N GLU A 47 5.505 1.033 5.141 1.00 0.00 N ATOM 757 CA GLU A 47 5.274 2.468 5.317 1.00 0.00 C ATOM 758 C GLU A 47 3.816 2.745 5.686 1.00 0.00 C ATOM 759 O GLU A 47 3.535 3.621 6.508 1.00 0.00 O ATOM 760 CB GLU A 47 5.621 3.210 4.017 1.00 0.00 C ATOM 761 CG GLU A 47 7.145 3.391 3.892 1.00 0.00 C ATOM 762 CD GLU A 47 7.675 4.318 4.995 1.00 0.00 C ATOM 763 OE1 GLU A 47 7.234 5.455 5.055 1.00 0.00 O ATOM 764 OE2 GLU A 47 8.528 3.883 5.755 1.00 0.00 O ATOM 0 H GLU A 47 5.818 0.774 4.205 1.00 0.00 H new ATOM 0 HA GLU A 47 5.911 2.821 6.128 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.243 2.652 3.160 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.131 4.183 4.004 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.638 2.421 3.958 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.388 3.806 2.914 1.00 0.00 H new ATOM 771 N ALA A 48 2.897 1.995 5.076 1.00 0.00 N ATOM 772 CA ALA A 48 1.473 2.168 5.354 1.00 0.00 C ATOM 773 C ALA A 48 1.190 1.832 6.812 1.00 0.00 C ATOM 774 O ALA A 48 0.492 2.572 7.509 1.00 0.00 O ATOM 775 CB ALA A 48 0.644 1.261 4.440 1.00 0.00 C ATOM 0 H ALA A 48 3.111 1.269 4.393 1.00 0.00 H new ATOM 0 HA ALA A 48 1.197 3.205 5.164 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.416 1.398 4.656 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.839 1.518 3.399 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.918 0.221 4.614 1.00 0.00 H new ATOM 781 N LYS A 49 1.755 0.714 7.267 1.00 0.00 N ATOM 782 CA LYS A 49 1.577 0.286 8.649 1.00 0.00 C ATOM 783 C LYS A 49 2.213 1.304 9.600 1.00 0.00 C ATOM 784 O LYS A 49 1.728 1.508 10.715 1.00 0.00 O ATOM 785 CB LYS A 49 2.204 -1.102 8.863 1.00 0.00 C ATOM 786 CG LYS A 49 1.225 -1.998 9.642 1.00 0.00 C ATOM 787 CD LYS A 49 1.993 -3.101 10.378 1.00 0.00 C ATOM 788 CE LYS A 49 1.086 -4.319 10.590 1.00 0.00 C ATOM 789 NZ LYS A 49 1.798 -5.329 11.426 1.00 0.00 N ATOM 0 H LYS A 49 2.335 0.094 6.702 1.00 0.00 H new ATOM 0 HA LYS A 49 0.510 0.223 8.861 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.442 -1.557 7.901 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.141 -1.008 9.411 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.661 -1.398 10.356 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.502 -2.442 8.957 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.873 -3.388 9.803 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.348 -2.729 11.339 1.00 0.00 H new ATOM 0 HE2 LYS A 49 0.160 -4.016 11.077 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.813 -4.754 9.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 1.184 -6.156 11.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.670 -5.626 10.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.037 -4.910 12.347 1.00 0.00 H new ATOM 803 N LYS A 50 3.304 1.939 9.148 1.00 0.00 N ATOM 804 CA LYS A 50 4.001 2.939 9.957 1.00 0.00 C ATOM 805 C LYS A 50 3.060 4.102 10.276 1.00 0.00 C ATOM 806 O LYS A 50 2.928 4.510 11.433 1.00 0.00 O ATOM 807 CB LYS A 50 5.221 3.454 9.188 1.00 0.00 C ATOM 808 CG LYS A 50 6.113 4.297 10.112 1.00 0.00 C ATOM 809 CD LYS A 50 7.409 4.675 9.378 1.00 0.00 C ATOM 810 CE LYS A 50 7.148 5.824 8.394 1.00 0.00 C ATOM 811 NZ LYS A 50 8.398 6.117 7.636 1.00 0.00 N ATOM 0 H LYS A 50 3.718 1.776 8.230 1.00 0.00 H new ATOM 0 HA LYS A 50 4.327 2.483 10.892 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.789 2.614 8.789 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.897 4.053 8.337 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.583 5.198 10.422 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.347 3.737 11.018 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.171 4.971 10.099 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.797 3.809 8.842 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.347 5.554 7.706 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.819 6.712 8.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.212 6.860 6.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.135 6.440 8.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.720 5.255 7.151 1.00 0.00 H new ATOM 825 N LEU A 51 2.391 4.606 9.235 1.00 0.00 N ATOM 826 CA LEU A 51 1.435 5.700 9.394 1.00 0.00 C ATOM 827 C LEU A 51 0.240 5.226 10.219 1.00 0.00 C ATOM 828 O LEU A 51 -0.310 5.988 11.017 1.00 0.00 O ATOM 829 CB LEU A 51 0.975 6.203 8.017 1.00 0.00 C ATOM 830 CG LEU A 51 2.135 6.930 7.307 1.00 0.00 C ATOM 831 CD1 LEU A 51 1.738 7.243 5.858 1.00 0.00 C ATOM 832 CD2 LEU A 51 2.462 8.242 8.041 1.00 0.00 C ATOM 0 H LEU A 51 2.495 4.273 8.276 1.00 0.00 H new ATOM 0 HA LEU A 51 1.917 6.525 9.918 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.634 5.365 7.410 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.127 6.879 8.132 1.00 0.00 H new ATOM 0 HG LEU A 51 3.014 6.286 7.314 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.559 7.757 5.359 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.518 6.314 5.332 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.854 7.881 5.853 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.282 8.749 7.533 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.583 8.887 8.043 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.753 8.022 9.068 1.00 0.00 H new ATOM 844 N ASN A 52 -0.140 3.956 10.031 1.00 0.00 N ATOM 845 CA ASN A 52 -1.253 3.367 10.779 1.00 0.00 C ATOM 846 C ASN A 52 -0.938 3.385 12.273 1.00 0.00 C ATOM 847 O ASN A 52 -1.746 3.836 13.088 1.00 0.00 O ATOM 848 CB ASN A 52 -1.477 1.916 10.317 1.00 0.00 C ATOM 849 CG ASN A 52 -2.587 1.251 11.133 1.00 0.00 C ATOM 850 OD1 ASN A 52 -3.825 1.572 10.914 1.00 0.00 O flip ATOM 851 ND2 ASN A 52 -2.310 0.417 11.995 1.00 0.00 N flip ATOM 0 H ASN A 52 0.306 3.320 9.370 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.156 3.949 10.595 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -1.740 1.903 9.259 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.552 1.349 10.423 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.337 0.165 12.167 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -3.054 -0.022 12.537 1.00 0.00 H new ATOM 858 N ASP A 53 0.251 2.892 12.613 1.00 0.00 N ATOM 859 CA ASP A 53 0.688 2.846 14.005 1.00 0.00 C ATOM 860 C ASP A 53 0.812 4.254 14.581 1.00 0.00 C ATOM 861 O ASP A 53 0.496 4.482 15.752 1.00 0.00 O ATOM 862 CB ASP A 53 2.040 2.126 14.098 1.00 0.00 C ATOM 863 CG ASP A 53 2.455 1.944 15.563 1.00 0.00 C ATOM 864 OD1 ASP A 53 2.004 0.986 16.172 1.00 0.00 O ATOM 865 OD2 ASP A 53 3.214 2.765 16.053 1.00 0.00 O ATOM 0 H ASP A 53 0.927 2.520 11.945 1.00 0.00 H new ATOM 0 HA ASP A 53 -0.057 2.301 14.585 1.00 0.00 H new ATOM 0 HB2 ASP A 53 1.975 1.154 13.609 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.800 2.699 13.567 1.00 0.00 H new ATOM 870 N ALA A 54 1.305 5.181 13.758 1.00 0.00 N ATOM 871 CA ALA A 54 1.508 6.557 14.199 1.00 0.00 C ATOM 872 C ALA A 54 0.181 7.295 14.428 1.00 0.00 C ATOM 873 O ALA A 54 -0.013 7.921 15.473 1.00 0.00 O ATOM 874 CB ALA A 54 2.344 7.314 13.161 1.00 0.00 C ATOM 0 H ALA A 54 1.569 5.003 12.789 1.00 0.00 H new ATOM 0 HA ALA A 54 2.034 6.521 15.153 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.494 8.341 13.493 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.311 6.825 13.046 1.00 0.00 H new ATOM 0 HB3 ALA A 54 1.822 7.315 12.204 1.00 0.00 H new ATOM 880 N GLN A 55 -0.714 7.237 13.436 1.00 0.00 N ATOM 881 CA GLN A 55 -2.012 7.919 13.524 1.00 0.00 C ATOM 882 C GLN A 55 -2.927 7.284 14.579 1.00 0.00 C ATOM 883 O GLN A 55 -3.803 7.962 15.126 1.00 0.00 O ATOM 884 CB GLN A 55 -2.714 7.912 12.152 1.00 0.00 C ATOM 885 CG GLN A 55 -1.911 8.747 11.147 1.00 0.00 C ATOM 886 CD GLN A 55 -2.450 8.491 9.747 1.00 0.00 C ATOM 887 OE1 GLN A 55 -2.300 7.309 9.218 1.00 0.00 O flip ATOM 888 NE2 GLN A 55 -3.025 9.383 9.123 1.00 0.00 N flip ATOM 0 H GLN A 55 -0.565 6.727 12.565 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.816 8.947 13.830 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.813 6.889 11.790 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.722 8.315 12.248 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.987 9.806 11.392 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -0.855 8.483 11.198 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -3.140 10.306 9.542 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.387 9.199 8.187 1.00 0.00 H new ATOM 897 N ALA A 56 -2.741 5.984 14.843 1.00 0.00 N ATOM 898 CA ALA A 56 -3.579 5.271 15.818 1.00 0.00 C ATOM 899 C ALA A 56 -3.469 5.883 17.227 1.00 0.00 C ATOM 900 O ALA A 56 -2.439 6.468 17.579 1.00 0.00 O ATOM 901 CB ALA A 56 -3.185 3.792 15.876 1.00 0.00 C ATOM 0 H ALA A 56 -2.025 5.408 14.400 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.612 5.367 15.485 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.814 3.276 16.602 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.320 3.341 14.893 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.140 3.705 16.174 1.00 0.00 H new ATOM 907 N PRO A 57 -4.519 5.748 18.031 1.00 0.00 N ATOM 908 CA PRO A 57 -4.567 6.287 19.434 1.00 0.00 C ATOM 909 C PRO A 57 -3.382 5.843 20.295 1.00 0.00 C ATOM 910 O PRO A 57 -2.761 4.809 20.034 1.00 0.00 O ATOM 911 CB PRO A 57 -5.870 5.726 20.013 1.00 0.00 C ATOM 912 CG PRO A 57 -6.721 5.378 18.842 1.00 0.00 C ATOM 913 CD PRO A 57 -5.782 5.067 17.678 1.00 0.00 C ATOM 0 HA PRO A 57 -4.520 7.376 19.426 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -5.677 4.848 20.630 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.363 6.461 20.649 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -7.352 4.519 19.067 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -7.385 6.204 18.590 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.635 3.993 17.562 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.183 5.438 16.735 1.00 0.00 H new ATOM 921 N LYS A 58 -3.100 6.641 21.330 1.00 0.00 N ATOM 922 CA LYS A 58 -2.004 6.360 22.266 1.00 0.00 C ATOM 923 C LYS A 58 -2.352 6.881 23.665 1.00 0.00 C ATOM 924 O LYS A 58 -2.683 8.051 23.776 1.00 0.00 O ATOM 925 CB LYS A 58 -0.707 7.026 21.779 1.00 0.00 C ATOM 926 CG LYS A 58 -0.246 6.366 20.474 1.00 0.00 C ATOM 927 CD LYS A 58 1.098 6.961 20.026 1.00 0.00 C ATOM 928 CE LYS A 58 1.569 6.280 18.731 1.00 0.00 C ATOM 929 NZ LYS A 58 0.550 6.466 17.653 1.00 0.00 N ATOM 930 OXT LYS A 58 -2.282 6.103 24.605 1.00 0.00 O ATOM 0 H LYS A 58 -3.619 7.493 21.542 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.859 5.281 22.313 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.871 8.092 21.621 1.00 0.00 H new ATOM 0 HB3 LYS A 58 0.069 6.933 22.539 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -0.146 5.290 20.617 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.996 6.516 19.697 1.00 0.00 H new ATOM 0 HD2 LYS A 58 0.994 8.034 19.865 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.844 6.826 20.809 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.524 6.701 18.416 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.732 5.217 18.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.374 5.556 17.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.336 6.817 18.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.902 7.155 16.958 1.00 0.00 H new TER 944 LYS A 58