USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=14 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 21 ASN : amide:sc= -0.25 K(o=-0.74,f=-5.7!) USER MOD Set 1.2: A 52 ASN :FLIP amide:sc= -0.488 F(o=-2.1,f=-0.74) USER MOD Set 2.1: A 39 SER OG : rot 180:sc= 0.331 USER MOD Set 2.2: A 40 GLN : amide:sc= -2.72! C(o=-2.4!,f=-4.1!) USER MOD Set 3.1: A 26 GLN :FLIP amide:sc= -4.66! C(o=-7.3!,f=-4.8!) USER MOD Set 3.2: A 55 GLN :FLIP amide:sc= -0.122 F(o=-7.3!,f=-4.8) USER MOD Set 4.1: A 4 LYS NZ :NH3+ -148:sc= 0.249 (180deg=-0.827) USER MOD Set 4.2: A 6 ASN : amide:sc= 0.647 K(o=1.1,f=-6.4!) USER MOD Set 4.3: A 9 MET CE :methyl -126:sc= 0 (180deg=-0.351) USER MOD Set 4.4: A 35 TYR OH : rot 30:sc= 0.248 USER MOD Single : A 1 VAL N :NH3+ -160:sc= -0.059 (180deg=-0.604) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0.185 X(o=0.18,f=-0.0063) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.232 K(o=0.23,f=-2.1!) USER MOD Single : A 24 ASN : amide:sc= 0.378 K(o=0.38,f=-6.4!) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= 1.51 (180deg=1.32) USER MOD Single : A 33 SER OG : rot -16:sc= 0.773 USER MOD Single : A 41 SER OG : rot -88:sc= 1.06 USER MOD Single : A 43 ASN : amide:sc=-0.00249 K(o=-0.0025,f=-1.2) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 141:sc= 0.677 (180deg=0.386) USER MOD Single : A 58 LYS NZ :NH3+ -152:sc= 2.18 (180deg=0.457) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.414 -13.137 -15.179 1.00 0.00 N ATOM 2 CA VAL A 1 9.085 -12.480 -15.355 1.00 0.00 C ATOM 3 C VAL A 1 8.784 -12.359 -16.851 1.00 0.00 C ATOM 4 O VAL A 1 9.477 -11.637 -17.573 1.00 0.00 O ATOM 5 CB VAL A 1 9.107 -11.081 -14.700 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.723 -10.422 -14.819 1.00 0.00 C ATOM 7 CG2 VAL A 1 9.483 -11.200 -13.212 1.00 0.00 C ATOM 0 H1 VAL A 1 10.484 -13.528 -14.218 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.516 -13.905 -15.873 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.169 -12.437 -15.323 1.00 0.00 H new ATOM 0 HA VAL A 1 8.308 -13.077 -14.877 1.00 0.00 H new ATOM 0 HB VAL A 1 9.848 -10.468 -15.214 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.748 -9.436 -14.354 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.458 -10.321 -15.871 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.981 -11.041 -14.316 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.496 -10.208 -12.760 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.750 -11.823 -12.700 1.00 0.00 H new ATOM 0 HG23 VAL A 1 10.470 -11.653 -13.121 1.00 0.00 H new ATOM 17 N ASP A 2 7.746 -13.071 -17.307 1.00 0.00 N ATOM 18 CA ASP A 2 7.359 -13.036 -18.717 1.00 0.00 C ATOM 19 C ASP A 2 6.759 -11.671 -19.071 1.00 0.00 C ATOM 20 O ASP A 2 7.395 -10.871 -19.762 1.00 0.00 O ATOM 21 CB ASP A 2 6.346 -14.156 -19.016 1.00 0.00 C ATOM 22 CG ASP A 2 6.980 -15.530 -18.774 1.00 0.00 C ATOM 23 OD1 ASP A 2 7.906 -15.871 -19.494 1.00 0.00 O ATOM 24 OD2 ASP A 2 6.531 -16.220 -17.871 1.00 0.00 O ATOM 0 H ASP A 2 7.165 -13.673 -16.723 1.00 0.00 H new ATOM 0 HA ASP A 2 8.248 -13.194 -19.327 1.00 0.00 H new ATOM 0 HB2 ASP A 2 5.467 -14.038 -18.383 1.00 0.00 H new ATOM 0 HB3 ASP A 2 6.007 -14.082 -20.049 1.00 0.00 H new ATOM 29 N ASN A 3 5.537 -11.413 -18.585 1.00 0.00 N ATOM 30 CA ASN A 3 4.853 -10.142 -18.846 1.00 0.00 C ATOM 31 C ASN A 3 5.190 -9.116 -17.759 1.00 0.00 C ATOM 32 O ASN A 3 5.759 -8.063 -18.051 1.00 0.00 O ATOM 33 CB ASN A 3 3.332 -10.364 -18.902 1.00 0.00 C ATOM 34 CG ASN A 3 2.973 -11.356 -20.012 1.00 0.00 C ATOM 35 OD1 ASN A 3 3.478 -11.254 -21.131 1.00 0.00 O ATOM 36 ND2 ASN A 3 2.125 -12.317 -19.766 1.00 0.00 N ATOM 0 H ASN A 3 5.004 -12.066 -18.011 1.00 0.00 H new ATOM 0 HA ASN A 3 5.195 -9.757 -19.807 1.00 0.00 H new ATOM 0 HB2 ASN A 3 2.978 -10.740 -17.942 1.00 0.00 H new ATOM 0 HB3 ASN A 3 2.827 -9.414 -19.078 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.881 -12.982 -20.500 1.00 0.00 H new ATOM 0 HD22 ASN A 3 1.706 -12.403 -18.840 1.00 0.00 H new ATOM 43 N LYS A 4 4.832 -9.442 -16.510 1.00 0.00 N ATOM 44 CA LYS A 4 5.089 -8.561 -15.360 1.00 0.00 C ATOM 45 C LYS A 4 4.780 -9.301 -14.050 1.00 0.00 C ATOM 46 O LYS A 4 3.963 -10.228 -14.034 1.00 0.00 O ATOM 47 CB LYS A 4 4.220 -7.288 -15.449 1.00 0.00 C ATOM 48 CG LYS A 4 5.095 -6.062 -15.775 1.00 0.00 C ATOM 49 CD LYS A 4 4.238 -4.785 -15.737 1.00 0.00 C ATOM 50 CE LYS A 4 4.077 -4.303 -14.288 1.00 0.00 C ATOM 51 NZ LYS A 4 2.726 -3.699 -14.112 1.00 0.00 N ATOM 0 H LYS A 4 4.361 -10.314 -16.268 1.00 0.00 H new ATOM 0 HA LYS A 4 6.140 -8.274 -15.375 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.458 -7.413 -16.218 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.698 -7.130 -14.505 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.911 -5.985 -15.056 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.547 -6.178 -16.760 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.706 -4.005 -16.338 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.259 -4.981 -16.175 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.206 -5.138 -13.599 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.848 -3.571 -14.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.776 -2.936 -13.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.398 -3.311 -15.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.060 -4.428 -13.786 1.00 0.00 H new ATOM 65 N PHE A 5 5.435 -8.885 -12.958 1.00 0.00 N ATOM 66 CA PHE A 5 5.226 -9.518 -11.646 1.00 0.00 C ATOM 67 C PHE A 5 4.034 -8.900 -10.909 1.00 0.00 C ATOM 68 O PHE A 5 4.116 -8.551 -9.727 1.00 0.00 O ATOM 69 CB PHE A 5 6.516 -9.460 -10.796 1.00 0.00 C ATOM 70 CG PHE A 5 7.067 -8.046 -10.724 1.00 0.00 C ATOM 71 CD1 PHE A 5 7.859 -7.550 -11.770 1.00 0.00 C ATOM 72 CD2 PHE A 5 6.800 -7.239 -9.609 1.00 0.00 C ATOM 73 CE1 PHE A 5 8.378 -6.254 -11.703 1.00 0.00 C ATOM 74 CE2 PHE A 5 7.323 -5.941 -9.544 1.00 0.00 C ATOM 75 CZ PHE A 5 8.111 -5.450 -10.592 1.00 0.00 C ATOM 0 H PHE A 5 6.109 -8.119 -12.955 1.00 0.00 H new ATOM 0 HA PHE A 5 4.987 -10.568 -11.814 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.307 -9.823 -9.790 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.267 -10.124 -11.225 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.068 -8.171 -12.629 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.192 -7.618 -8.801 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.986 -5.874 -12.511 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.118 -5.319 -8.685 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.513 -4.449 -10.542 1.00 0.00 H new ATOM 85 N ASN A 6 2.914 -8.798 -11.627 1.00 0.00 N ATOM 86 CA ASN A 6 1.675 -8.253 -11.065 1.00 0.00 C ATOM 87 C ASN A 6 1.131 -9.163 -9.957 1.00 0.00 C ATOM 88 O ASN A 6 0.517 -8.687 -9.002 1.00 0.00 O ATOM 89 CB ASN A 6 0.620 -8.111 -12.174 1.00 0.00 C ATOM 90 CG ASN A 6 1.128 -7.189 -13.286 1.00 0.00 C ATOM 91 OD1 ASN A 6 1.524 -6.051 -13.025 1.00 0.00 O ATOM 92 ND2 ASN A 6 1.144 -7.618 -14.517 1.00 0.00 N ATOM 0 H ASN A 6 2.839 -9.087 -12.602 1.00 0.00 H new ATOM 0 HA ASN A 6 1.894 -7.275 -10.637 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.384 -9.092 -12.587 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -0.304 -7.711 -11.756 1.00 0.00 H new ATOM 0 HD21 ASN A 6 1.484 -7.012 -15.264 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.816 -8.559 -14.733 1.00 0.00 H new ATOM 99 N LYS A 7 1.343 -10.476 -10.112 1.00 0.00 N ATOM 100 CA LYS A 7 0.855 -11.466 -9.143 1.00 0.00 C ATOM 101 C LYS A 7 1.398 -11.226 -7.729 1.00 0.00 C ATOM 102 O LYS A 7 0.675 -11.408 -6.746 1.00 0.00 O ATOM 103 CB LYS A 7 1.234 -12.872 -9.610 1.00 0.00 C ATOM 104 CG LYS A 7 0.383 -13.214 -10.832 1.00 0.00 C ATOM 105 CD LYS A 7 0.572 -14.680 -11.213 1.00 0.00 C ATOM 106 CE LYS A 7 -0.386 -15.007 -12.356 1.00 0.00 C ATOM 107 NZ LYS A 7 -0.419 -16.482 -12.577 1.00 0.00 N ATOM 0 H LYS A 7 1.850 -10.878 -10.900 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.229 -11.363 -9.093 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.294 -12.917 -9.860 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.064 -13.596 -8.813 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.668 -13.019 -10.618 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.662 -12.574 -11.669 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.602 -14.863 -11.517 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.374 -15.323 -10.356 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.386 -14.642 -12.121 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.068 -14.500 -13.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.072 -16.702 -13.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.535 -16.818 -12.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.743 -16.956 -11.710 1.00 0.00 H new ATOM 121 N GLU A 8 2.668 -10.828 -7.635 1.00 0.00 N ATOM 122 CA GLU A 8 3.306 -10.575 -6.335 1.00 0.00 C ATOM 123 C GLU A 8 2.605 -9.443 -5.581 1.00 0.00 C ATOM 124 O GLU A 8 2.570 -9.442 -4.348 1.00 0.00 O ATOM 125 CB GLU A 8 4.784 -10.208 -6.539 1.00 0.00 C ATOM 126 CG GLU A 8 5.556 -11.409 -7.123 1.00 0.00 C ATOM 127 CD GLU A 8 7.058 -11.098 -7.282 1.00 0.00 C ATOM 128 OE1 GLU A 8 7.419 -9.929 -7.352 1.00 0.00 O ATOM 129 OE2 GLU A 8 7.827 -12.044 -7.333 1.00 0.00 O ATOM 0 H GLU A 8 3.276 -10.673 -8.439 1.00 0.00 H new ATOM 0 HA GLU A 8 3.227 -11.486 -5.742 1.00 0.00 H new ATOM 0 HB2 GLU A 8 4.865 -9.353 -7.211 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.227 -9.909 -5.589 1.00 0.00 H new ATOM 0 HG2 GLU A 8 5.430 -12.274 -6.472 1.00 0.00 H new ATOM 0 HG3 GLU A 8 5.135 -11.676 -8.092 1.00 0.00 H new ATOM 136 N MET A 9 2.066 -8.482 -6.333 1.00 0.00 N ATOM 137 CA MET A 9 1.379 -7.324 -5.748 1.00 0.00 C ATOM 138 C MET A 9 0.220 -7.762 -4.855 1.00 0.00 C ATOM 139 O MET A 9 -0.122 -7.063 -3.901 1.00 0.00 O ATOM 140 CB MET A 9 0.867 -6.407 -6.867 1.00 0.00 C ATOM 141 CG MET A 9 2.058 -5.927 -7.703 1.00 0.00 C ATOM 142 SD MET A 9 1.476 -4.965 -9.119 1.00 0.00 S ATOM 143 CE MET A 9 3.095 -4.772 -9.902 1.00 0.00 C ATOM 0 H MET A 9 2.091 -8.481 -7.353 1.00 0.00 H new ATOM 0 HA MET A 9 2.091 -6.779 -5.129 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.156 -6.942 -7.497 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.337 -5.554 -6.442 1.00 0.00 H new ATOM 0 HG2 MET A 9 2.722 -5.319 -7.089 1.00 0.00 H new ATOM 0 HG3 MET A 9 2.638 -6.783 -8.049 1.00 0.00 H new ATOM 0 HE1 MET A 9 3.289 -3.714 -10.080 1.00 0.00 H new ATOM 0 HE2 MET A 9 3.866 -5.178 -9.247 1.00 0.00 H new ATOM 0 HE3 MET A 9 3.106 -5.308 -10.851 1.00 0.00 H new ATOM 153 N ARG A 10 -0.376 -8.923 -5.164 1.00 0.00 N ATOM 154 CA ARG A 10 -1.501 -9.459 -4.377 1.00 0.00 C ATOM 155 C ARG A 10 -1.117 -9.598 -2.895 1.00 0.00 C ATOM 156 O ARG A 10 -1.951 -9.403 -2.007 1.00 0.00 O ATOM 157 CB ARG A 10 -1.914 -10.832 -4.927 1.00 0.00 C ATOM 158 CG ARG A 10 -2.453 -10.686 -6.362 1.00 0.00 C ATOM 159 CD ARG A 10 -2.904 -12.053 -6.895 1.00 0.00 C ATOM 160 NE ARG A 10 -1.773 -12.986 -6.926 1.00 0.00 N ATOM 161 CZ ARG A 10 -1.927 -14.280 -7.221 1.00 0.00 C ATOM 162 NH1 ARG A 10 -3.106 -14.763 -7.508 1.00 0.00 N ATOM 163 NH2 ARG A 10 -0.891 -15.068 -7.225 1.00 0.00 N ATOM 0 H ARG A 10 -0.100 -9.509 -5.952 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.336 -8.763 -4.458 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.059 -11.508 -4.918 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.677 -11.275 -4.287 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.289 -9.987 -6.376 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.680 -10.271 -7.009 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.697 -12.453 -6.264 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.320 -11.941 -7.896 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.838 -12.636 -6.716 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.922 -14.151 -7.509 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.211 -15.753 -7.732 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.033 -14.697 -7.004 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.003 -16.057 -7.449 1.00 0.00 H new ATOM 177 N ASN A 11 0.155 -9.926 -2.655 1.00 0.00 N ATOM 178 CA ASN A 11 0.672 -10.082 -1.293 1.00 0.00 C ATOM 179 C ASN A 11 0.558 -8.770 -0.507 1.00 0.00 C ATOM 180 O ASN A 11 0.373 -8.789 0.713 1.00 0.00 O ATOM 181 CB ASN A 11 2.139 -10.531 -1.342 1.00 0.00 C ATOM 182 CG ASN A 11 2.247 -11.921 -1.969 1.00 0.00 C ATOM 183 OD1 ASN A 11 1.699 -12.887 -1.439 1.00 0.00 O ATOM 184 ND2 ASN A 11 2.919 -12.077 -3.076 1.00 0.00 N ATOM 0 H ASN A 11 0.847 -10.089 -3.387 1.00 0.00 H new ATOM 0 HA ASN A 11 0.074 -10.839 -0.785 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.726 -9.817 -1.920 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.556 -10.545 -0.335 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.991 -13.000 -3.503 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.373 -11.276 -3.514 1.00 0.00 H new ATOM 191 N ALA A 12 0.681 -7.637 -1.217 1.00 0.00 N ATOM 192 CA ALA A 12 0.603 -6.310 -0.590 1.00 0.00 C ATOM 193 C ALA A 12 -0.233 -5.353 -1.451 1.00 0.00 C ATOM 194 O ALA A 12 0.291 -4.712 -2.369 1.00 0.00 O ATOM 195 CB ALA A 12 2.021 -5.743 -0.409 1.00 0.00 C ATOM 0 H ALA A 12 0.835 -7.615 -2.225 1.00 0.00 H new ATOM 0 HA ALA A 12 0.122 -6.410 0.383 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.963 -4.759 0.056 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.602 -6.411 0.227 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.505 -5.657 -1.382 1.00 0.00 H new ATOM 201 N TYR A 13 -1.537 -5.262 -1.150 1.00 0.00 N ATOM 202 CA TYR A 13 -2.434 -4.380 -1.907 1.00 0.00 C ATOM 203 C TYR A 13 -3.664 -3.991 -1.068 1.00 0.00 C ATOM 204 O TYR A 13 -3.692 -2.909 -0.473 1.00 0.00 O ATOM 205 CB TYR A 13 -2.861 -5.073 -3.214 1.00 0.00 C ATOM 206 CG TYR A 13 -3.570 -4.084 -4.119 1.00 0.00 C ATOM 207 CD1 TYR A 13 -2.826 -3.281 -4.994 1.00 0.00 C ATOM 208 CD2 TYR A 13 -4.968 -3.973 -4.089 1.00 0.00 C ATOM 209 CE1 TYR A 13 -3.476 -2.372 -5.836 1.00 0.00 C ATOM 210 CE2 TYR A 13 -5.617 -3.061 -4.931 1.00 0.00 C ATOM 211 CZ TYR A 13 -4.871 -2.261 -5.805 1.00 0.00 C ATOM 212 OH TYR A 13 -5.511 -1.365 -6.637 1.00 0.00 O ATOM 0 H TYR A 13 -1.988 -5.782 -0.397 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.899 -3.462 -2.151 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.987 -5.480 -3.721 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.520 -5.912 -2.992 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.749 -3.364 -5.018 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.544 -4.591 -3.416 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.901 -1.755 -6.511 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.693 -2.975 -4.906 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.479 -1.415 -6.490 1.00 0.00 H new ATOM 222 N TRP A 14 -4.673 -4.874 -1.028 1.00 0.00 N ATOM 223 CA TRP A 14 -5.904 -4.615 -0.270 1.00 0.00 C ATOM 224 C TRP A 14 -5.605 -4.369 1.211 1.00 0.00 C ATOM 225 O TRP A 14 -6.342 -3.642 1.884 1.00 0.00 O ATOM 226 CB TRP A 14 -6.871 -5.802 -0.396 1.00 0.00 C ATOM 227 CG TRP A 14 -7.332 -5.949 -1.816 1.00 0.00 C ATOM 228 CD1 TRP A 14 -6.904 -6.900 -2.681 1.00 0.00 C ATOM 229 CD2 TRP A 14 -8.303 -5.141 -2.544 1.00 0.00 C ATOM 230 NE1 TRP A 14 -7.548 -6.723 -3.893 1.00 0.00 N ATOM 231 CE2 TRP A 14 -8.420 -5.653 -3.858 1.00 0.00 C ATOM 232 CE3 TRP A 14 -9.084 -4.024 -2.196 1.00 0.00 C ATOM 233 CZ2 TRP A 14 -9.281 -5.078 -4.793 1.00 0.00 C ATOM 234 CZ3 TRP A 14 -9.953 -3.443 -3.134 1.00 0.00 C ATOM 235 CH2 TRP A 14 -10.051 -3.969 -4.430 1.00 0.00 C ATOM 0 H TRP A 14 -4.660 -5.772 -1.511 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.363 -3.720 -0.689 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.378 -6.718 -0.070 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.729 -5.652 0.259 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.179 -7.670 -2.461 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -7.397 -7.311 -4.712 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -9.015 -3.610 -1.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -9.352 -5.487 -5.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.549 -2.586 -2.856 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.721 -3.518 -5.147 1.00 0.00 H new ATOM 246 N GLU A 15 -4.528 -4.988 1.710 1.00 0.00 N ATOM 247 CA GLU A 15 -4.136 -4.850 3.118 1.00 0.00 C ATOM 248 C GLU A 15 -3.929 -3.378 3.492 1.00 0.00 C ATOM 249 O GLU A 15 -4.271 -2.962 4.603 1.00 0.00 O ATOM 250 CB GLU A 15 -2.840 -5.634 3.386 1.00 0.00 C ATOM 251 CG GLU A 15 -3.095 -7.154 3.255 1.00 0.00 C ATOM 252 CD GLU A 15 -3.181 -7.611 1.785 1.00 0.00 C ATOM 253 OE1 GLU A 15 -2.577 -6.978 0.928 1.00 0.00 O ATOM 254 OE2 GLU A 15 -3.856 -8.599 1.539 1.00 0.00 O ATOM 0 H GLU A 15 -3.913 -5.588 1.161 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.941 -5.254 3.731 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.068 -5.326 2.681 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.469 -5.405 4.385 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.294 -7.698 3.756 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.023 -7.409 3.767 1.00 0.00 H new ATOM 261 N ILE A 16 -3.383 -2.599 2.557 1.00 0.00 N ATOM 262 CA ILE A 16 -3.151 -1.174 2.797 1.00 0.00 C ATOM 263 C ILE A 16 -4.486 -0.452 2.992 1.00 0.00 C ATOM 264 O ILE A 16 -4.620 0.393 3.880 1.00 0.00 O ATOM 265 CB ILE A 16 -2.378 -0.552 1.617 1.00 0.00 C ATOM 266 CG1 ILE A 16 -1.018 -1.265 1.459 1.00 0.00 C ATOM 267 CG2 ILE A 16 -2.147 0.951 1.875 1.00 0.00 C ATOM 268 CD1 ILE A 16 -0.305 -0.780 0.191 1.00 0.00 C ATOM 0 H ILE A 16 -3.096 -2.927 1.635 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.553 -1.063 3.702 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.960 -0.672 0.704 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.394 -1.070 2.332 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.169 -2.343 1.409 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.600 1.384 1.037 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.108 1.454 1.980 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.569 1.078 2.790 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.652 -1.292 0.094 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.923 -0.998 -0.680 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.137 0.295 0.257 1.00 0.00 H new ATOM 280 N ALA A 17 -5.466 -0.796 2.150 1.00 0.00 N ATOM 281 CA ALA A 17 -6.795 -0.184 2.222 1.00 0.00 C ATOM 282 C ALA A 17 -7.509 -0.578 3.519 1.00 0.00 C ATOM 283 O ALA A 17 -8.362 0.165 4.014 1.00 0.00 O ATOM 284 CB ALA A 17 -7.635 -0.622 1.017 1.00 0.00 C ATOM 0 H ALA A 17 -5.364 -1.493 1.413 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.675 0.899 2.209 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.622 -0.164 1.076 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.143 -0.307 0.097 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.738 -1.707 1.020 1.00 0.00 H new ATOM 290 N LEU A 18 -7.161 -1.761 4.044 1.00 0.00 N ATOM 291 CA LEU A 18 -7.771 -2.281 5.274 1.00 0.00 C ATOM 292 C LEU A 18 -7.590 -1.295 6.436 1.00 0.00 C ATOM 293 O LEU A 18 -8.509 -1.096 7.234 1.00 0.00 O ATOM 294 CB LEU A 18 -7.126 -3.642 5.627 1.00 0.00 C ATOM 295 CG LEU A 18 -8.153 -4.617 6.250 1.00 0.00 C ATOM 296 CD1 LEU A 18 -8.803 -4.007 7.501 1.00 0.00 C ATOM 297 CD2 LEU A 18 -9.241 -4.969 5.219 1.00 0.00 C ATOM 0 H LEU A 18 -6.458 -2.377 3.634 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.840 -2.412 5.108 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.700 -4.087 4.728 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.303 -3.485 6.325 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.624 -5.524 6.543 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.521 -4.713 7.919 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.033 -3.790 8.242 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.317 -3.084 7.231 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.959 -5.656 5.668 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.755 -4.060 4.907 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.781 -5.441 4.351 1.00 0.00 H new ATOM 309 N LEU A 19 -6.404 -0.675 6.520 1.00 0.00 N ATOM 310 CA LEU A 19 -6.120 0.290 7.589 1.00 0.00 C ATOM 311 C LEU A 19 -7.113 1.469 7.502 1.00 0.00 C ATOM 312 O LEU A 19 -7.193 2.137 6.468 1.00 0.00 O ATOM 313 CB LEU A 19 -4.667 0.785 7.450 1.00 0.00 C ATOM 314 CG LEU A 19 -3.681 -0.084 8.276 1.00 0.00 C ATOM 315 CD1 LEU A 19 -4.060 -1.576 8.242 1.00 0.00 C ATOM 316 CD2 LEU A 19 -2.262 0.076 7.709 1.00 0.00 C ATOM 0 H LEU A 19 -5.634 -0.823 5.867 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.238 -0.186 8.563 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.376 0.767 6.400 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.603 1.822 7.781 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.728 0.258 9.310 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.344 -2.147 8.833 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.059 -1.707 8.657 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.046 -1.932 7.212 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.568 -0.534 8.288 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.248 -0.247 6.668 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.962 1.122 7.768 1.00 0.00 H new ATOM 328 N PRO A 20 -7.893 1.701 8.550 1.00 0.00 N ATOM 329 CA PRO A 20 -8.941 2.780 8.588 1.00 0.00 C ATOM 330 C PRO A 20 -8.471 4.168 9.053 1.00 0.00 C ATOM 331 O PRO A 20 -9.148 5.161 8.774 1.00 0.00 O ATOM 332 CB PRO A 20 -9.928 2.208 9.603 1.00 0.00 C ATOM 333 CG PRO A 20 -9.057 1.533 10.611 1.00 0.00 C ATOM 334 CD PRO A 20 -7.876 0.954 9.831 1.00 0.00 C ATOM 0 HA PRO A 20 -9.320 2.981 7.586 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -10.532 2.993 10.059 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.618 1.505 9.137 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.716 2.240 11.367 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.602 0.747 11.133 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.936 1.097 10.364 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.991 -0.118 9.670 1.00 0.00 H new ATOM 342 N ASN A 21 -7.364 4.238 9.801 1.00 0.00 N ATOM 343 CA ASN A 21 -6.892 5.523 10.337 1.00 0.00 C ATOM 344 C ASN A 21 -5.948 6.268 9.390 1.00 0.00 C ATOM 345 O ASN A 21 -5.512 7.379 9.712 1.00 0.00 O ATOM 346 CB ASN A 21 -6.216 5.292 11.698 1.00 0.00 C ATOM 347 CG ASN A 21 -5.030 4.342 11.569 1.00 0.00 C ATOM 348 OD1 ASN A 21 -4.722 3.850 10.481 1.00 0.00 O ATOM 349 ND2 ASN A 21 -4.348 4.038 12.632 1.00 0.00 N ATOM 0 H ASN A 21 -6.785 3.435 10.047 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.767 6.163 10.453 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.880 6.245 12.107 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.940 4.881 12.402 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.560 3.394 12.565 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.601 4.443 13.533 1.00 0.00 H new ATOM 356 N LEU A 22 -5.650 5.690 8.221 1.00 0.00 N ATOM 357 CA LEU A 22 -4.775 6.374 7.264 1.00 0.00 C ATOM 358 C LEU A 22 -5.525 7.535 6.632 1.00 0.00 C ATOM 359 O LEU A 22 -6.682 7.384 6.226 1.00 0.00 O ATOM 360 CB LEU A 22 -4.304 5.451 6.130 1.00 0.00 C ATOM 361 CG LEU A 22 -3.551 4.232 6.667 1.00 0.00 C ATOM 362 CD1 LEU A 22 -3.580 3.121 5.608 1.00 0.00 C ATOM 363 CD2 LEU A 22 -2.092 4.610 6.941 1.00 0.00 C ATOM 0 H LEU A 22 -5.991 4.777 7.921 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.902 6.712 7.822 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.165 5.120 5.549 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.657 6.008 5.452 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.023 3.890 7.588 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.045 2.248 5.982 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.614 2.849 5.394 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.101 3.476 4.695 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.557 3.741 7.323 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.624 4.947 6.016 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.056 5.412 7.679 1.00 0.00 H new ATOM 375 N ASN A 23 -4.852 8.684 6.532 1.00 0.00 N ATOM 376 CA ASN A 23 -5.459 9.877 5.920 1.00 0.00 C ATOM 377 C ASN A 23 -6.025 9.528 4.537 1.00 0.00 C ATOM 378 O ASN A 23 -5.485 8.667 3.837 1.00 0.00 O ATOM 379 CB ASN A 23 -4.419 10.995 5.781 1.00 0.00 C ATOM 380 CG ASN A 23 -5.088 12.278 5.286 1.00 0.00 C ATOM 381 OD1 ASN A 23 -5.046 12.583 4.094 1.00 0.00 O ATOM 382 ND2 ASN A 23 -5.707 13.050 6.136 1.00 0.00 N ATOM 0 H ASN A 23 -3.896 8.817 6.862 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.267 10.223 6.565 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.937 11.175 6.742 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.638 10.691 5.084 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.157 13.907 5.813 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.742 12.797 7.123 1.00 0.00 H new ATOM 389 N ASN A 24 -7.133 10.187 4.168 1.00 0.00 N ATOM 390 CA ASN A 24 -7.815 9.939 2.884 1.00 0.00 C ATOM 391 C ASN A 24 -6.852 9.958 1.686 1.00 0.00 C ATOM 392 O ASN A 24 -6.949 9.111 0.793 1.00 0.00 O ATOM 393 CB ASN A 24 -8.903 11.004 2.678 1.00 0.00 C ATOM 394 CG ASN A 24 -9.759 10.665 1.460 1.00 0.00 C ATOM 395 OD1 ASN A 24 -9.629 11.296 0.412 1.00 0.00 O ATOM 396 ND2 ASN A 24 -10.630 9.697 1.534 1.00 0.00 N ATOM 0 H ASN A 24 -7.580 10.901 4.743 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.250 8.941 2.933 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.532 11.066 3.566 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.442 11.983 2.545 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.203 9.463 0.723 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.738 9.174 2.403 1.00 0.00 H new ATOM 403 N GLN A 25 -5.934 10.925 1.678 1.00 0.00 N ATOM 404 CA GLN A 25 -4.960 11.049 0.589 1.00 0.00 C ATOM 405 C GLN A 25 -3.924 9.921 0.627 1.00 0.00 C ATOM 406 O GLN A 25 -3.539 9.388 -0.417 1.00 0.00 O ATOM 407 CB GLN A 25 -4.246 12.406 0.680 1.00 0.00 C ATOM 408 CG GLN A 25 -5.255 13.542 0.434 1.00 0.00 C ATOM 409 CD GLN A 25 -4.581 14.912 0.570 1.00 0.00 C ATOM 410 OE1 GLN A 25 -3.594 15.061 1.293 1.00 0.00 O ATOM 411 NE2 GLN A 25 -5.064 15.930 -0.086 1.00 0.00 N ATOM 0 H GLN A 25 -5.843 11.631 2.408 1.00 0.00 H new ATOM 0 HA GLN A 25 -5.503 10.978 -0.353 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.787 12.521 1.662 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.443 12.455 -0.055 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.686 13.442 -0.562 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.077 13.464 1.146 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.881 15.810 -0.685 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.625 16.847 -0.000 1.00 0.00 H new ATOM 420 N GLN A 26 -3.463 9.580 1.834 1.00 0.00 N ATOM 421 CA GLN A 26 -2.446 8.537 2.007 1.00 0.00 C ATOM 422 C GLN A 26 -2.911 7.173 1.491 1.00 0.00 C ATOM 423 O GLN A 26 -2.100 6.411 0.956 1.00 0.00 O ATOM 424 CB GLN A 26 -2.055 8.425 3.486 1.00 0.00 C ATOM 425 CG GLN A 26 -1.328 9.706 3.927 1.00 0.00 C ATOM 426 CD GLN A 26 -0.955 9.627 5.409 1.00 0.00 C ATOM 427 OE1 GLN A 26 -1.864 9.304 6.287 1.00 0.00 O flip ATOM 428 NE2 GLN A 26 0.196 9.867 5.774 1.00 0.00 N flip ATOM 0 H GLN A 26 -3.777 10.010 2.704 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.581 8.832 1.413 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.945 8.271 4.097 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.411 7.559 3.637 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.429 9.846 3.327 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.966 10.572 3.752 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.907 10.120 5.087 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.439 9.813 6.763 1.00 0.00 H new ATOM 437 N LYS A 27 -4.202 6.857 1.662 1.00 0.00 N ATOM 438 CA LYS A 27 -4.731 5.563 1.211 1.00 0.00 C ATOM 439 C LYS A 27 -4.525 5.383 -0.295 1.00 0.00 C ATOM 440 O LYS A 27 -3.818 4.466 -0.726 1.00 0.00 O ATOM 441 CB LYS A 27 -6.230 5.454 1.534 1.00 0.00 C ATOM 442 CG LYS A 27 -6.441 5.332 3.052 1.00 0.00 C ATOM 443 CD LYS A 27 -7.943 5.190 3.353 1.00 0.00 C ATOM 444 CE LYS A 27 -8.425 3.763 3.026 1.00 0.00 C ATOM 445 NZ LYS A 27 -8.676 3.010 4.292 1.00 0.00 N ATOM 0 H LYS A 27 -4.890 7.469 2.102 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.187 4.780 1.739 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.755 6.331 1.156 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.655 4.586 1.030 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.899 4.468 3.437 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.040 6.211 3.557 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.132 5.413 4.403 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.508 5.915 2.767 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.337 3.805 2.430 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.676 3.245 2.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.768 1.996 4.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.881 3.156 4.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.554 3.353 4.732 1.00 0.00 H new ATOM 459 N ARG A 28 -5.147 6.263 -1.083 1.00 0.00 N ATOM 460 CA ARG A 28 -5.032 6.203 -2.543 1.00 0.00 C ATOM 461 C ARG A 28 -3.583 6.400 -2.995 1.00 0.00 C ATOM 462 O ARG A 28 -3.172 5.855 -4.025 1.00 0.00 O ATOM 463 CB ARG A 28 -5.923 7.272 -3.194 1.00 0.00 C ATOM 464 CG ARG A 28 -7.405 6.961 -2.919 1.00 0.00 C ATOM 465 CD ARG A 28 -8.300 7.910 -3.732 1.00 0.00 C ATOM 466 NE ARG A 28 -8.036 9.307 -3.374 1.00 0.00 N ATOM 467 CZ ARG A 28 -8.529 9.859 -2.262 1.00 0.00 C ATOM 468 NH1 ARG A 28 -9.267 9.164 -1.441 1.00 0.00 N ATOM 469 NH2 ARG A 28 -8.270 11.106 -1.992 1.00 0.00 N ATOM 0 H ARG A 28 -5.733 7.023 -0.737 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.362 5.213 -2.860 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.670 8.257 -2.800 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.743 7.302 -4.269 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.623 5.926 -3.183 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.617 7.070 -1.855 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.121 7.763 -4.797 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.348 7.675 -3.549 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.458 9.875 -3.993 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.474 8.186 -1.645 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.637 9.598 -0.595 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.693 11.656 -2.628 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.644 11.533 -1.144 1.00 0.00 H new ATOM 483 N ALA A 29 -2.824 7.194 -2.231 1.00 0.00 N ATOM 484 CA ALA A 29 -1.427 7.479 -2.570 1.00 0.00 C ATOM 485 C ALA A 29 -0.592 6.195 -2.637 1.00 0.00 C ATOM 486 O ALA A 29 0.198 6.024 -3.571 1.00 0.00 O ATOM 487 CB ALA A 29 -0.822 8.438 -1.538 1.00 0.00 C ATOM 0 H ALA A 29 -3.152 7.648 -1.379 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.411 7.944 -3.555 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.216 8.644 -1.798 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.387 9.370 -1.533 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.865 7.982 -0.549 1.00 0.00 H new ATOM 493 N PHE A 30 -0.762 5.300 -1.652 1.00 0.00 N ATOM 494 CA PHE A 30 0.000 4.046 -1.637 1.00 0.00 C ATOM 495 C PHE A 30 -0.334 3.177 -2.854 1.00 0.00 C ATOM 496 O PHE A 30 0.567 2.741 -3.574 1.00 0.00 O ATOM 497 CB PHE A 30 -0.282 3.262 -0.347 1.00 0.00 C ATOM 498 CG PHE A 30 0.568 3.810 0.783 1.00 0.00 C ATOM 499 CD1 PHE A 30 1.965 3.788 0.674 1.00 0.00 C ATOM 500 CD2 PHE A 30 -0.033 4.338 1.933 1.00 0.00 C ATOM 501 CE1 PHE A 30 2.759 4.288 1.709 1.00 0.00 C ATOM 502 CE2 PHE A 30 0.764 4.839 2.969 1.00 0.00 C ATOM 503 CZ PHE A 30 2.162 4.813 2.856 1.00 0.00 C ATOM 0 H PHE A 30 -1.407 5.418 -0.871 1.00 0.00 H new ATOM 0 HA PHE A 30 1.059 4.302 -1.678 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.338 3.336 -0.089 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.065 2.205 -0.498 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.429 3.383 -0.213 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.109 4.358 2.020 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.835 4.268 1.621 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.302 5.246 3.856 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.776 5.199 3.656 1.00 0.00 H new ATOM 513 N ILE A 31 -1.628 2.930 -3.070 1.00 0.00 N ATOM 514 CA ILE A 31 -2.086 2.111 -4.200 1.00 0.00 C ATOM 515 C ILE A 31 -1.587 2.687 -5.535 1.00 0.00 C ATOM 516 O ILE A 31 -1.147 1.938 -6.411 1.00 0.00 O ATOM 517 CB ILE A 31 -3.630 2.017 -4.192 1.00 0.00 C ATOM 518 CG1 ILE A 31 -4.094 1.284 -2.912 1.00 0.00 C ATOM 519 CG2 ILE A 31 -4.117 1.250 -5.437 1.00 0.00 C ATOM 520 CD1 ILE A 31 -5.627 1.244 -2.843 1.00 0.00 C ATOM 0 H ILE A 31 -2.379 3.285 -2.478 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.670 1.109 -4.092 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.052 3.022 -4.208 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.697 0.269 -2.903 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.697 1.790 -2.032 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.205 1.188 -5.424 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.794 1.774 -6.337 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.696 0.244 -5.432 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.937 0.725 -1.936 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.017 2.262 -2.830 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -6.017 0.717 -3.714 1.00 0.00 H new ATOM 532 N ARG A 32 -1.649 4.015 -5.683 1.00 0.00 N ATOM 533 CA ARG A 32 -1.183 4.664 -6.912 1.00 0.00 C ATOM 534 C ARG A 32 0.335 4.506 -7.051 1.00 0.00 C ATOM 535 O ARG A 32 0.845 4.112 -8.111 1.00 0.00 O ATOM 536 CB ARG A 32 -1.556 6.155 -6.892 1.00 0.00 C ATOM 537 CG ARG A 32 -1.224 6.800 -8.248 1.00 0.00 C ATOM 538 CD ARG A 32 -1.588 8.291 -8.219 1.00 0.00 C ATOM 539 NE ARG A 32 -1.417 8.884 -9.548 1.00 0.00 N ATOM 540 CZ ARG A 32 -0.212 9.172 -10.051 1.00 0.00 C ATOM 541 NH1 ARG A 32 0.873 8.935 -9.365 1.00 0.00 N ATOM 542 NH2 ARG A 32 -0.120 9.696 -11.239 1.00 0.00 N ATOM 0 H ARG A 32 -2.013 4.654 -4.976 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.665 4.188 -7.766 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.618 6.269 -6.676 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.012 6.663 -6.096 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.163 6.680 -8.468 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.774 6.298 -9.044 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.620 8.414 -7.889 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.958 8.812 -7.498 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.245 9.084 -10.109 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.808 8.525 -8.433 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.786 9.160 -9.761 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.964 9.884 -11.780 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.796 9.918 -11.629 1.00 0.00 H new ATOM 556 N SER A 33 1.052 4.808 -5.963 1.00 0.00 N ATOM 557 CA SER A 33 2.510 4.697 -5.955 1.00 0.00 C ATOM 558 C SER A 33 2.942 3.244 -6.165 1.00 0.00 C ATOM 559 O SER A 33 4.072 2.986 -6.582 1.00 0.00 O ATOM 560 CB SER A 33 3.081 5.234 -4.636 1.00 0.00 C ATOM 561 OG SER A 33 2.698 4.387 -3.560 1.00 0.00 O ATOM 0 H SER A 33 0.647 5.129 -5.083 1.00 0.00 H new ATOM 0 HA SER A 33 2.902 5.297 -6.776 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.168 5.290 -4.697 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.719 6.247 -4.459 1.00 0.00 H new ATOM 0 HG SER A 33 1.960 3.808 -3.846 1.00 0.00 H new ATOM 567 N LEU A 34 2.033 2.298 -5.867 1.00 0.00 N ATOM 568 CA LEU A 34 2.313 0.860 -6.024 1.00 0.00 C ATOM 569 C LEU A 34 2.740 0.548 -7.464 1.00 0.00 C ATOM 570 O LEU A 34 3.825 0.006 -7.701 1.00 0.00 O ATOM 571 CB LEU A 34 1.045 0.039 -5.681 1.00 0.00 C ATOM 572 CG LEU A 34 1.369 -1.215 -4.843 1.00 0.00 C ATOM 573 CD1 LEU A 34 2.534 -2.018 -5.463 1.00 0.00 C ATOM 574 CD2 LEU A 34 1.709 -0.792 -3.404 1.00 0.00 C ATOM 0 H LEU A 34 1.098 2.504 -5.516 1.00 0.00 H new ATOM 0 HA LEU A 34 3.123 0.591 -5.346 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.344 0.669 -5.133 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.549 -0.262 -6.604 1.00 0.00 H new ATOM 0 HG LEU A 34 0.494 -1.865 -4.833 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.738 -2.895 -4.849 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.262 -2.335 -6.470 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.425 -1.391 -5.508 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.938 -1.676 -2.809 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.573 -0.128 -3.415 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.857 -0.272 -2.967 1.00 0.00 H new ATOM 586 N TYR A 35 1.868 0.906 -8.413 1.00 0.00 N ATOM 587 CA TYR A 35 2.137 0.675 -9.830 1.00 0.00 C ATOM 588 C TYR A 35 3.271 1.580 -10.316 1.00 0.00 C ATOM 589 O TYR A 35 4.106 1.155 -11.118 1.00 0.00 O ATOM 590 CB TYR A 35 0.872 0.938 -10.660 1.00 0.00 C ATOM 591 CG TYR A 35 1.023 0.286 -12.021 1.00 0.00 C ATOM 592 CD1 TYR A 35 1.663 0.967 -13.068 1.00 0.00 C ATOM 593 CD2 TYR A 35 0.527 -1.009 -12.232 1.00 0.00 C ATOM 594 CE1 TYR A 35 1.808 0.351 -14.318 1.00 0.00 C ATOM 595 CE2 TYR A 35 0.670 -1.620 -13.483 1.00 0.00 C ATOM 596 CZ TYR A 35 1.311 -0.943 -14.524 1.00 0.00 C ATOM 597 OH TYR A 35 1.459 -1.554 -15.753 1.00 0.00 O ATOM 0 H TYR A 35 0.973 1.356 -8.222 1.00 0.00 H new ATOM 0 HA TYR A 35 2.438 -0.365 -9.956 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.003 0.539 -10.147 1.00 0.00 H new ATOM 0 HB3 TYR A 35 0.713 2.010 -10.773 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.044 1.965 -12.910 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.034 -1.535 -11.428 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.303 0.874 -15.123 1.00 0.00 H new ATOM 0 HE2 TYR A 35 0.284 -2.616 -13.644 1.00 0.00 H new ATOM 0 HH TYR A 35 2.275 -1.226 -16.185 1.00 0.00 H new ATOM 607 N ASP A 36 3.284 2.832 -9.834 1.00 0.00 N ATOM 608 CA ASP A 36 4.318 3.795 -10.234 1.00 0.00 C ATOM 609 C ASP A 36 5.713 3.315 -9.818 1.00 0.00 C ATOM 610 O ASP A 36 6.684 3.498 -10.558 1.00 0.00 O ATOM 611 CB ASP A 36 4.040 5.163 -9.600 1.00 0.00 C ATOM 612 CG ASP A 36 4.869 6.241 -10.305 1.00 0.00 C ATOM 613 OD1 ASP A 36 6.042 6.362 -9.988 1.00 0.00 O ATOM 614 OD2 ASP A 36 4.320 6.926 -11.154 1.00 0.00 O ATOM 0 H ASP A 36 2.598 3.197 -9.174 1.00 0.00 H new ATOM 0 HA ASP A 36 4.290 3.882 -11.320 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.979 5.400 -9.676 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.286 5.139 -8.538 1.00 0.00 H new ATOM 619 N ASP A 37 5.798 2.710 -8.625 1.00 0.00 N ATOM 620 CA ASP A 37 7.069 2.204 -8.087 1.00 0.00 C ATOM 621 C ASP A 37 6.872 0.804 -7.471 1.00 0.00 C ATOM 622 O ASP A 37 6.826 0.654 -6.244 1.00 0.00 O ATOM 623 CB ASP A 37 7.609 3.182 -7.028 1.00 0.00 C ATOM 624 CG ASP A 37 7.839 4.561 -7.649 1.00 0.00 C ATOM 625 OD1 ASP A 37 8.806 4.708 -8.379 1.00 0.00 O ATOM 626 OD2 ASP A 37 7.044 5.451 -7.387 1.00 0.00 O ATOM 0 H ASP A 37 4.997 2.559 -8.011 1.00 0.00 H new ATOM 0 HA ASP A 37 7.791 2.123 -8.899 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.903 3.261 -6.202 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.543 2.802 -6.614 1.00 0.00 H new ATOM 631 N PRO A 38 6.746 -0.219 -8.296 1.00 0.00 N ATOM 632 CA PRO A 38 6.539 -1.629 -7.824 1.00 0.00 C ATOM 633 C PRO A 38 7.697 -2.147 -6.966 1.00 0.00 C ATOM 634 O PRO A 38 7.506 -3.020 -6.116 1.00 0.00 O ATOM 635 CB PRO A 38 6.421 -2.447 -9.121 1.00 0.00 C ATOM 636 CG PRO A 38 6.130 -1.457 -10.200 1.00 0.00 C ATOM 637 CD PRO A 38 6.792 -0.154 -9.769 1.00 0.00 C ATOM 0 HA PRO A 38 5.661 -1.703 -7.182 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.344 -2.990 -9.327 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.625 -3.188 -9.045 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.525 -1.797 -11.157 1.00 0.00 H new ATOM 0 HG3 PRO A 38 5.056 -1.324 -10.328 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.816 -0.083 -10.136 1.00 0.00 H new ATOM 0 HD3 PRO A 38 6.255 0.715 -10.150 1.00 0.00 H new ATOM 645 N SER A 39 8.895 -1.608 -7.199 1.00 0.00 N ATOM 646 CA SER A 39 10.078 -2.027 -6.451 1.00 0.00 C ATOM 647 C SER A 39 9.929 -1.694 -4.970 1.00 0.00 C ATOM 648 O SER A 39 10.539 -2.346 -4.119 1.00 0.00 O ATOM 649 CB SER A 39 11.326 -1.342 -7.023 1.00 0.00 C ATOM 650 OG SER A 39 12.471 -1.705 -6.255 1.00 0.00 O ATOM 0 H SER A 39 9.070 -0.884 -7.896 1.00 0.00 H new ATOM 0 HA SER A 39 10.185 -3.107 -6.549 1.00 0.00 H new ATOM 0 HB2 SER A 39 11.467 -1.634 -8.064 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.196 -0.260 -7.010 1.00 0.00 H new ATOM 0 HG SER A 39 13.265 -1.266 -6.625 1.00 0.00 H new ATOM 656 N GLN A 40 9.135 -0.659 -4.676 1.00 0.00 N ATOM 657 CA GLN A 40 8.919 -0.210 -3.305 1.00 0.00 C ATOM 658 C GLN A 40 7.658 -0.830 -2.694 1.00 0.00 C ATOM 659 O GLN A 40 7.340 -0.552 -1.544 1.00 0.00 O ATOM 660 CB GLN A 40 8.799 1.326 -3.305 1.00 0.00 C ATOM 661 CG GLN A 40 10.184 1.984 -3.456 1.00 0.00 C ATOM 662 CD GLN A 40 10.944 1.423 -4.658 1.00 0.00 C ATOM 663 OE1 GLN A 40 10.724 1.855 -5.789 1.00 0.00 O ATOM 664 NE2 GLN A 40 11.829 0.482 -4.477 1.00 0.00 N ATOM 0 H GLN A 40 8.630 -0.116 -5.377 1.00 0.00 H new ATOM 0 HA GLN A 40 9.765 -0.530 -2.697 1.00 0.00 H new ATOM 0 HB2 GLN A 40 8.150 1.644 -4.120 1.00 0.00 H new ATOM 0 HB3 GLN A 40 8.333 1.659 -2.378 1.00 0.00 H new ATOM 0 HG2 GLN A 40 10.065 3.061 -3.570 1.00 0.00 H new ATOM 0 HG3 GLN A 40 10.766 1.822 -2.549 1.00 0.00 H new ATOM 0 HE21 GLN A 40 12.010 0.125 -3.539 1.00 0.00 H new ATOM 0 HE22 GLN A 40 12.340 0.103 -5.274 1.00 0.00 H new ATOM 673 N SER A 41 6.939 -1.657 -3.469 1.00 0.00 N ATOM 674 CA SER A 41 5.693 -2.293 -2.995 1.00 0.00 C ATOM 675 C SER A 41 5.790 -2.783 -1.544 1.00 0.00 C ATOM 676 O SER A 41 4.934 -2.454 -0.716 1.00 0.00 O ATOM 677 CB SER A 41 5.337 -3.474 -3.900 1.00 0.00 C ATOM 678 OG SER A 41 6.447 -4.361 -3.987 1.00 0.00 O ATOM 0 H SER A 41 7.196 -1.903 -4.425 1.00 0.00 H new ATOM 0 HA SER A 41 4.915 -1.531 -3.033 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.469 -4.000 -3.504 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.066 -3.115 -4.893 1.00 0.00 H new ATOM 0 HG SER A 41 7.037 -4.077 -4.716 1.00 0.00 H new ATOM 684 N ALA A 42 6.834 -3.557 -1.247 1.00 0.00 N ATOM 685 CA ALA A 42 7.037 -4.079 0.105 1.00 0.00 C ATOM 686 C ALA A 42 7.245 -2.933 1.098 1.00 0.00 C ATOM 687 O ALA A 42 6.716 -2.957 2.217 1.00 0.00 O ATOM 688 CB ALA A 42 8.260 -5.001 0.127 1.00 0.00 C ATOM 0 H ALA A 42 7.548 -3.835 -1.920 1.00 0.00 H new ATOM 0 HA ALA A 42 6.149 -4.641 0.396 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.407 -5.387 1.136 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.101 -5.832 -0.560 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.144 -4.441 -0.179 1.00 0.00 H new ATOM 694 N ASN A 43 8.015 -1.930 0.670 1.00 0.00 N ATOM 695 CA ASN A 43 8.296 -0.768 1.516 1.00 0.00 C ATOM 696 C ASN A 43 7.020 0.022 1.788 1.00 0.00 C ATOM 697 O ASN A 43 6.763 0.418 2.920 1.00 0.00 O ATOM 698 CB ASN A 43 9.320 0.157 0.841 1.00 0.00 C ATOM 699 CG ASN A 43 10.665 -0.544 0.638 1.00 0.00 C ATOM 700 OD1 ASN A 43 10.892 -1.649 1.137 1.00 0.00 O ATOM 701 ND2 ASN A 43 11.585 0.053 -0.066 1.00 0.00 N ATOM 0 H ASN A 43 8.452 -1.899 -0.251 1.00 0.00 H new ATOM 0 HA ASN A 43 8.703 -1.135 2.458 1.00 0.00 H new ATOM 0 HB2 ASN A 43 8.933 0.488 -0.123 1.00 0.00 H new ATOM 0 HB3 ASN A 43 9.463 1.049 1.451 1.00 0.00 H new ATOM 0 HD21 ASN A 43 12.492 -0.394 -0.204 1.00 0.00 H new ATOM 0 HD22 ASN A 43 11.398 0.967 -0.479 1.00 0.00 H new ATOM 708 N LEU A 44 6.232 0.250 0.730 1.00 0.00 N ATOM 709 CA LEU A 44 4.978 1.007 0.837 1.00 0.00 C ATOM 710 C LEU A 44 4.042 0.373 1.868 1.00 0.00 C ATOM 711 O LEU A 44 3.409 1.080 2.652 1.00 0.00 O ATOM 712 CB LEU A 44 4.265 1.043 -0.515 1.00 0.00 C ATOM 713 CG LEU A 44 5.119 1.754 -1.594 1.00 0.00 C ATOM 714 CD1 LEU A 44 4.377 1.742 -2.937 1.00 0.00 C ATOM 715 CD2 LEU A 44 5.407 3.208 -1.195 1.00 0.00 C ATOM 0 H LEU A 44 6.441 -0.080 -0.212 1.00 0.00 H new ATOM 0 HA LEU A 44 5.229 2.019 1.154 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.045 0.025 -0.837 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.310 1.558 -0.409 1.00 0.00 H new ATOM 0 HG LEU A 44 6.064 1.218 -1.685 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.983 2.244 -3.692 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.195 0.712 -3.243 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.425 2.262 -2.831 1.00 0.00 H new ATOM 0 HD21 LEU A 44 6.008 3.685 -1.969 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.467 3.747 -1.082 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.951 3.225 -0.251 1.00 0.00 H new ATOM 727 N LEU A 45 3.974 -0.966 1.868 1.00 0.00 N ATOM 728 CA LEU A 45 3.130 -1.689 2.828 1.00 0.00 C ATOM 729 C LEU A 45 3.609 -1.399 4.250 1.00 0.00 C ATOM 730 O LEU A 45 2.809 -1.078 5.136 1.00 0.00 O ATOM 731 CB LEU A 45 3.189 -3.199 2.532 1.00 0.00 C ATOM 732 CG LEU A 45 2.539 -4.017 3.671 1.00 0.00 C ATOM 733 CD1 LEU A 45 1.056 -3.643 3.822 1.00 0.00 C ATOM 734 CD2 LEU A 45 2.654 -5.517 3.359 1.00 0.00 C ATOM 0 H LEU A 45 4.488 -1.564 1.221 1.00 0.00 H new ATOM 0 HA LEU A 45 2.096 -1.356 2.734 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.678 -3.408 1.593 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.227 -3.507 2.406 1.00 0.00 H new ATOM 0 HG LEU A 45 3.059 -3.792 4.602 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.613 -4.228 4.628 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.970 -2.582 4.055 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.531 -3.854 2.890 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.195 -6.092 4.163 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.143 -5.734 2.421 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.705 -5.791 3.271 1.00 0.00 H new ATOM 746 N ALA A 46 4.929 -1.485 4.444 1.00 0.00 N ATOM 747 CA ALA A 46 5.523 -1.200 5.751 1.00 0.00 C ATOM 748 C ALA A 46 5.269 0.263 6.119 1.00 0.00 C ATOM 749 O ALA A 46 4.921 0.584 7.257 1.00 0.00 O ATOM 750 CB ALA A 46 7.032 -1.467 5.712 1.00 0.00 C ATOM 0 H ALA A 46 5.599 -1.747 3.721 1.00 0.00 H new ATOM 0 HA ALA A 46 5.068 -1.849 6.499 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.465 -1.252 6.689 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.210 -2.512 5.458 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.495 -0.827 4.961 1.00 0.00 H new ATOM 756 N GLU A 47 5.429 1.136 5.124 1.00 0.00 N ATOM 757 CA GLU A 47 5.209 2.566 5.301 1.00 0.00 C ATOM 758 C GLU A 47 3.755 2.844 5.684 1.00 0.00 C ATOM 759 O GLU A 47 3.480 3.715 6.515 1.00 0.00 O ATOM 760 CB GLU A 47 5.551 3.299 3.995 1.00 0.00 C ATOM 761 CG GLU A 47 7.078 3.398 3.821 1.00 0.00 C ATOM 762 CD GLU A 47 7.691 4.302 4.899 1.00 0.00 C ATOM 763 OE1 GLU A 47 7.328 5.469 4.950 1.00 0.00 O ATOM 764 OE2 GLU A 47 8.528 3.821 5.650 1.00 0.00 O ATOM 0 H GLU A 47 5.713 0.872 4.181 1.00 0.00 H new ATOM 0 HA GLU A 47 5.852 2.925 6.104 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.115 2.769 3.148 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.114 4.297 4.005 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.521 2.404 3.879 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.311 3.794 2.832 1.00 0.00 H new ATOM 771 N ALA A 48 2.829 2.097 5.078 1.00 0.00 N ATOM 772 CA ALA A 48 1.408 2.265 5.371 1.00 0.00 C ATOM 773 C ALA A 48 1.142 1.882 6.820 1.00 0.00 C ATOM 774 O ALA A 48 0.446 2.597 7.547 1.00 0.00 O ATOM 775 CB ALA A 48 0.566 1.390 4.437 1.00 0.00 C ATOM 0 H ALA A 48 3.037 1.376 4.387 1.00 0.00 H new ATOM 0 HA ALA A 48 1.132 3.308 5.214 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.491 1.525 4.667 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.752 1.678 3.402 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.837 0.343 4.577 1.00 0.00 H new ATOM 781 N LYS A 49 1.721 0.753 7.234 1.00 0.00 N ATOM 782 CA LYS A 49 1.566 0.275 8.606 1.00 0.00 C ATOM 783 C LYS A 49 2.168 1.294 9.576 1.00 0.00 C ATOM 784 O LYS A 49 1.649 1.500 10.677 1.00 0.00 O ATOM 785 CB LYS A 49 2.264 -1.084 8.775 1.00 0.00 C ATOM 786 CG LYS A 49 1.501 -1.940 9.798 1.00 0.00 C ATOM 787 CD LYS A 49 2.387 -3.105 10.268 1.00 0.00 C ATOM 788 CE LYS A 49 1.514 -4.306 10.650 1.00 0.00 C ATOM 789 NZ LYS A 49 2.358 -5.340 11.316 1.00 0.00 N ATOM 0 H LYS A 49 2.298 0.157 6.641 1.00 0.00 H new ATOM 0 HA LYS A 49 0.505 0.154 8.823 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.309 -1.601 7.817 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.292 -0.936 9.106 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.207 -1.328 10.651 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.584 -2.326 9.351 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.082 -3.387 9.477 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.987 -2.794 11.123 1.00 0.00 H new ATOM 0 HE2 LYS A 49 0.713 -3.989 11.318 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.042 -4.724 9.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 1.767 -6.156 11.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 3.107 -5.649 10.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.789 -4.937 12.173 1.00 0.00 H new ATOM 803 N LYS A 50 3.266 1.931 9.146 1.00 0.00 N ATOM 804 CA LYS A 50 3.944 2.939 9.956 1.00 0.00 C ATOM 805 C LYS A 50 2.994 4.100 10.246 1.00 0.00 C ATOM 806 O LYS A 50 2.890 4.557 11.388 1.00 0.00 O ATOM 807 CB LYS A 50 5.177 3.447 9.201 1.00 0.00 C ATOM 808 CG LYS A 50 6.042 4.321 10.123 1.00 0.00 C ATOM 809 CD LYS A 50 7.357 4.678 9.411 1.00 0.00 C ATOM 810 CE LYS A 50 7.121 5.793 8.383 1.00 0.00 C ATOM 811 NZ LYS A 50 8.342 5.957 7.542 1.00 0.00 N ATOM 0 H LYS A 50 3.700 1.762 8.239 1.00 0.00 H new ATOM 0 HA LYS A 50 4.255 2.496 10.902 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.761 2.603 8.835 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.867 4.022 8.329 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.503 5.230 10.390 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.252 3.791 11.052 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.099 4.999 10.142 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.761 3.796 8.914 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.264 5.549 7.756 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.888 6.728 8.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.063 6.137 6.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.902 6.759 7.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.914 5.089 7.587 1.00 0.00 H new ATOM 825 N LEU A 51 2.291 4.554 9.201 1.00 0.00 N ATOM 826 CA LEU A 51 1.328 5.647 9.345 1.00 0.00 C ATOM 827 C LEU A 51 0.195 5.219 10.272 1.00 0.00 C ATOM 828 O LEU A 51 -0.233 5.990 11.134 1.00 0.00 O ATOM 829 CB LEU A 51 0.779 6.051 7.963 1.00 0.00 C ATOM 830 CG LEU A 51 1.807 6.942 7.239 1.00 0.00 C ATOM 831 CD1 LEU A 51 1.451 7.035 5.752 1.00 0.00 C ATOM 832 CD2 LEU A 51 1.809 8.352 7.855 1.00 0.00 C ATOM 0 H LEU A 51 2.371 4.183 8.254 1.00 0.00 H new ATOM 0 HA LEU A 51 1.827 6.512 9.783 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.571 5.161 7.369 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.164 6.585 8.077 1.00 0.00 H new ATOM 0 HG LEU A 51 2.798 6.502 7.350 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.179 7.666 5.242 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.463 6.038 5.312 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.457 7.468 5.642 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.539 8.974 7.337 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.818 8.794 7.754 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.072 8.287 8.911 1.00 0.00 H new ATOM 844 N ASN A 52 -0.264 3.975 10.104 1.00 0.00 N ATOM 845 CA ASN A 52 -1.329 3.431 10.948 1.00 0.00 C ATOM 846 C ASN A 52 -0.891 3.420 12.414 1.00 0.00 C ATOM 847 O ASN A 52 -1.627 3.870 13.292 1.00 0.00 O ATOM 848 CB ASN A 52 -1.671 2.003 10.488 1.00 0.00 C ATOM 849 CG ASN A 52 -2.552 1.280 11.512 1.00 0.00 C ATOM 850 OD1 ASN A 52 -3.834 1.498 11.528 1.00 0.00 O flip ATOM 851 ND2 ASN A 52 -2.052 0.493 12.315 1.00 0.00 N flip ATOM 0 H ASN A 52 0.084 3.330 9.395 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.214 4.061 10.856 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.185 2.042 9.527 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.751 1.439 10.335 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.047 0.322 12.303 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.643 0.012 12.993 1.00 0.00 H new ATOM 858 N ASP A 53 0.309 2.895 12.659 1.00 0.00 N ATOM 859 CA ASP A 53 0.849 2.811 14.015 1.00 0.00 C ATOM 860 C ASP A 53 1.026 4.197 14.631 1.00 0.00 C ATOM 861 O ASP A 53 0.801 4.383 15.829 1.00 0.00 O ATOM 862 CB ASP A 53 2.203 2.090 13.987 1.00 0.00 C ATOM 863 CG ASP A 53 2.710 1.841 15.412 1.00 0.00 C ATOM 864 OD1 ASP A 53 2.301 0.853 16.002 1.00 0.00 O ATOM 865 OD2 ASP A 53 3.497 2.642 15.892 1.00 0.00 O ATOM 0 H ASP A 53 0.925 2.522 11.937 1.00 0.00 H new ATOM 0 HA ASP A 53 0.140 2.253 14.626 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.105 1.142 13.459 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.929 2.688 13.436 1.00 0.00 H new ATOM 870 N ALA A 54 1.464 5.152 13.809 1.00 0.00 N ATOM 871 CA ALA A 54 1.709 6.509 14.289 1.00 0.00 C ATOM 872 C ALA A 54 0.407 7.284 14.535 1.00 0.00 C ATOM 873 O ALA A 54 0.223 7.872 15.603 1.00 0.00 O ATOM 874 CB ALA A 54 2.572 7.266 13.273 1.00 0.00 C ATOM 0 H ALA A 54 1.654 5.011 12.817 1.00 0.00 H new ATOM 0 HA ALA A 54 2.229 6.429 15.244 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.754 8.279 13.633 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.523 6.749 13.147 1.00 0.00 H new ATOM 0 HB3 ALA A 54 2.053 7.309 12.315 1.00 0.00 H new ATOM 880 N GLN A 55 -0.479 7.293 13.534 1.00 0.00 N ATOM 881 CA GLN A 55 -1.757 8.017 13.634 1.00 0.00 C ATOM 882 C GLN A 55 -2.690 7.389 14.674 1.00 0.00 C ATOM 883 O GLN A 55 -3.542 8.081 15.240 1.00 0.00 O ATOM 884 CB GLN A 55 -2.459 8.048 12.265 1.00 0.00 C ATOM 885 CG GLN A 55 -1.626 8.859 11.260 1.00 0.00 C ATOM 886 CD GLN A 55 -2.092 8.546 9.842 1.00 0.00 C ATOM 887 OE1 GLN A 55 -2.131 7.304 9.451 1.00 0.00 O flip ATOM 888 NE2 GLN A 55 -2.428 9.450 9.077 1.00 0.00 N flip ATOM 0 H GLN A 55 -0.338 6.810 12.647 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.530 9.033 13.955 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.598 7.032 11.897 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.451 8.489 12.366 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.731 9.925 11.461 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -0.569 8.616 11.368 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -2.395 10.421 9.389 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.739 9.228 8.131 1.00 0.00 H new ATOM 897 N ALA A 56 -2.545 6.078 14.899 1.00 0.00 N ATOM 898 CA ALA A 56 -3.398 5.361 15.854 1.00 0.00 C ATOM 899 C ALA A 56 -3.350 6.001 17.253 1.00 0.00 C ATOM 900 O ALA A 56 -2.383 6.692 17.591 1.00 0.00 O ATOM 901 CB ALA A 56 -2.965 3.893 15.948 1.00 0.00 C ATOM 0 H ALA A 56 -1.849 5.494 14.435 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.423 5.422 15.488 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.604 3.370 16.659 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.053 3.424 14.968 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.929 3.840 16.284 1.00 0.00 H new ATOM 907 N PRO A 57 -4.377 5.779 18.063 1.00 0.00 N ATOM 908 CA PRO A 57 -4.464 6.339 19.453 1.00 0.00 C ATOM 909 C PRO A 57 -3.231 6.026 20.300 1.00 0.00 C ATOM 910 O PRO A 57 -2.507 5.063 20.031 1.00 0.00 O ATOM 911 CB PRO A 57 -5.707 5.669 20.048 1.00 0.00 C ATOM 912 CG PRO A 57 -6.542 5.282 18.876 1.00 0.00 C ATOM 913 CD PRO A 57 -5.574 4.972 17.740 1.00 0.00 C ATOM 0 HA PRO A 57 -4.521 7.427 19.435 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -5.437 4.797 20.644 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.245 6.351 20.706 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -7.159 4.414 19.108 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -7.220 6.089 18.599 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.339 3.909 17.694 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.992 5.248 16.772 1.00 0.00 H new ATOM 921 N LYS A 58 -3.013 6.851 21.328 1.00 0.00 N ATOM 922 CA LYS A 58 -1.874 6.686 22.239 1.00 0.00 C ATOM 923 C LYS A 58 -2.344 6.129 23.587 1.00 0.00 C ATOM 924 O LYS A 58 -3.236 6.722 24.174 1.00 0.00 O ATOM 925 CB LYS A 58 -1.170 8.039 22.460 1.00 0.00 C ATOM 926 CG LYS A 58 -0.795 8.681 21.111 1.00 0.00 C ATOM 927 CD LYS A 58 0.213 7.794 20.360 1.00 0.00 C ATOM 928 CE LYS A 58 0.695 8.512 19.094 1.00 0.00 C ATOM 929 NZ LYS A 58 -0.444 8.662 18.140 1.00 0.00 N ATOM 930 OXT LYS A 58 -1.804 5.119 24.014 1.00 0.00 O ATOM 0 H LYS A 58 -3.613 7.645 21.552 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.173 5.984 21.788 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -1.824 8.709 23.018 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -0.273 7.894 23.062 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -1.690 8.819 20.505 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.367 9.669 21.277 1.00 0.00 H new ATOM 0 HD2 LYS A 58 1.062 7.566 21.005 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -0.251 6.844 20.096 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.099 9.491 19.350 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.502 7.946 18.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -0.080 8.690 17.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -1.092 7.855 18.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.954 9.545 18.345 1.00 0.00 H new TER 944 LYS A 58