USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 471 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 17 HIS : no HE2:sc= -9.35! C(o=-9.4!,f=-11!) USER MOD Set 1.2: A 36 LYS NZ :NH3+ -145:sc= 0 (180deg=0) USER MOD Set 2.1: A 30 CYS SG : rot 155:sc= 0.247 USER MOD Set 2.2: A 34 GLN : amide:sc= -0.489 K(o=-0.24,f=-2.2) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 25:sc= 0.306 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 60:sc= 0.416 USER MOD Single : A 11 ASN : amide:sc=-0.000914 K(o=-0.00091,f=-0.94) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc=-0.00582 X(o=-0.0058,f=-0.047) USER MOD Single : A 20 MET CE :methyl 164:sc= -3.21 (180deg=-5.36!) USER MOD Single : A 22 ASN : amide:sc= -0.104 K(o=-0.1,f=-1) USER MOD Single : A 23 GLN : amide:sc= -0.145 X(o=-0.15,f=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.136 K(o=-0.14,f=-2.2!) USER MOD Single : A 43 HIS : no HD1:sc= -0.556 X(o=-0.56,f=-0.98) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.907 F(o=-2.7,f=-0.91) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.0101 X(o=-0.01,f=0) USER MOD Single : A 57 THR OG1 : rot 50:sc= 0.472 USER MOD Single : A 58 ASN : amide:sc= -0.022 X(o=-0.022,f=-0.16) USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 62 SER OG : rot 180:sc= -0.0515 USER MOD Single : A 63 HIS : no HD1:sc=-0.00117 X(o=-0.0012,f=0) USER MOD Single : A 64 HIS :FLIP no HD1:sc= -0.014 F(o=-0.58,f=-0.014) USER MOD Single : A 65 HIS : no HD1:sc= -0.0513 X(o=-0.051,f=0) USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.226 -20.103 0.232 1.00 0.00 N ATOM 2 CA GLY A 1 27.068 -21.396 -0.411 1.00 0.00 C ATOM 3 C GLY A 1 25.589 -21.726 -0.624 1.00 0.00 C ATOM 4 O GLY A 1 24.765 -21.496 0.259 1.00 0.00 O ATOM 0 H1 GLY A 1 28.238 -19.903 0.365 1.00 0.00 H new ATOM 0 H2 GLY A 1 26.803 -19.364 -0.365 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.751 -20.115 1.157 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.586 -21.395 -1.370 1.00 0.00 H new ATOM 0 HA3 GLY A 1 27.532 -22.169 0.201 1.00 0.00 H new ATOM 8 N SER A 2 25.299 -22.259 -1.802 1.00 0.00 N ATOM 9 CA SER A 2 23.934 -22.623 -2.143 1.00 0.00 C ATOM 10 C SER A 2 23.012 -21.414 -1.971 1.00 0.00 C ATOM 11 O SER A 2 22.341 -21.281 -0.949 1.00 0.00 O ATOM 12 CB SER A 2 23.444 -23.790 -1.284 1.00 0.00 C ATOM 13 OG SER A 2 22.523 -24.620 -1.986 1.00 0.00 O ATOM 0 H SER A 2 25.986 -22.448 -2.532 1.00 0.00 H new ATOM 0 HA SER A 2 23.915 -22.942 -3.185 1.00 0.00 H new ATOM 0 HB2 SER A 2 24.298 -24.387 -0.962 1.00 0.00 H new ATOM 0 HB3 SER A 2 22.969 -23.402 -0.383 1.00 0.00 H new ATOM 0 HG SER A 2 22.235 -25.354 -1.404 1.00 0.00 H new ATOM 19 N SER A 3 23.009 -20.564 -2.987 1.00 0.00 N ATOM 20 CA SER A 3 22.180 -19.370 -2.962 1.00 0.00 C ATOM 21 C SER A 3 20.701 -19.760 -2.990 1.00 0.00 C ATOM 22 O SER A 3 20.356 -20.871 -3.389 1.00 0.00 O ATOM 23 CB SER A 3 22.509 -18.446 -4.136 1.00 0.00 C ATOM 24 OG SER A 3 22.058 -18.980 -5.378 1.00 0.00 O ATOM 0 H SER A 3 23.567 -20.678 -3.833 1.00 0.00 H new ATOM 0 HA SER A 3 22.388 -18.828 -2.040 1.00 0.00 H new ATOM 0 HB2 SER A 3 22.048 -17.472 -3.971 1.00 0.00 H new ATOM 0 HB3 SER A 3 23.586 -18.285 -4.180 1.00 0.00 H new ATOM 0 HG SER A 3 22.285 -18.360 -6.102 1.00 0.00 H new ATOM 30 N GLY A 4 19.867 -18.823 -2.563 1.00 0.00 N ATOM 31 CA GLY A 4 18.433 -19.054 -2.535 1.00 0.00 C ATOM 32 C GLY A 4 17.664 -17.762 -2.815 1.00 0.00 C ATOM 33 O GLY A 4 16.904 -17.291 -1.970 1.00 0.00 O ATOM 0 H GLY A 4 20.157 -17.902 -2.234 1.00 0.00 H new ATOM 0 HA2 GLY A 4 18.168 -19.807 -3.277 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.144 -19.450 -1.561 1.00 0.00 H new ATOM 37 N SER A 5 17.886 -17.224 -4.006 1.00 0.00 N ATOM 38 CA SER A 5 17.224 -15.995 -4.408 1.00 0.00 C ATOM 39 C SER A 5 16.750 -16.107 -5.859 1.00 0.00 C ATOM 40 O SER A 5 17.561 -16.271 -6.769 1.00 0.00 O ATOM 41 CB SER A 5 18.151 -14.790 -4.243 1.00 0.00 C ATOM 42 OG SER A 5 19.355 -14.936 -4.992 1.00 0.00 O ATOM 0 H SER A 5 18.516 -17.617 -4.705 1.00 0.00 H new ATOM 0 HA SER A 5 16.360 -15.844 -3.761 1.00 0.00 H new ATOM 0 HB2 SER A 5 17.632 -13.887 -4.564 1.00 0.00 H new ATOM 0 HB3 SER A 5 18.394 -14.661 -3.188 1.00 0.00 H new ATOM 0 HG SER A 5 19.200 -15.542 -5.746 1.00 0.00 H new ATOM 48 N SER A 6 15.440 -16.013 -6.029 1.00 0.00 N ATOM 49 CA SER A 6 14.849 -16.101 -7.354 1.00 0.00 C ATOM 50 C SER A 6 14.313 -14.733 -7.779 1.00 0.00 C ATOM 51 O SER A 6 13.629 -14.062 -7.007 1.00 0.00 O ATOM 52 CB SER A 6 13.730 -17.144 -7.389 1.00 0.00 C ATOM 53 OG SER A 6 13.988 -18.171 -8.343 1.00 0.00 O ATOM 0 H SER A 6 14.771 -15.877 -5.272 1.00 0.00 H new ATOM 0 HA SER A 6 15.623 -16.414 -8.054 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.617 -17.588 -6.400 1.00 0.00 H new ATOM 0 HB3 SER A 6 12.786 -16.655 -7.629 1.00 0.00 H new ATOM 0 HG SER A 6 13.252 -18.818 -8.334 1.00 0.00 H new ATOM 59 N GLY A 7 14.643 -14.359 -9.007 1.00 0.00 N ATOM 60 CA GLY A 7 14.203 -13.083 -9.545 1.00 0.00 C ATOM 61 C GLY A 7 15.395 -12.164 -9.821 1.00 0.00 C ATOM 62 O GLY A 7 16.473 -12.633 -10.183 1.00 0.00 O ATOM 0 H GLY A 7 15.210 -14.918 -9.645 1.00 0.00 H new ATOM 0 HA2 GLY A 7 13.644 -13.246 -10.466 1.00 0.00 H new ATOM 0 HA3 GLY A 7 13.524 -12.602 -8.841 1.00 0.00 H new ATOM 66 N MET A 8 15.160 -10.873 -9.640 1.00 0.00 N ATOM 67 CA MET A 8 16.201 -9.885 -9.865 1.00 0.00 C ATOM 68 C MET A 8 16.947 -10.162 -11.171 1.00 0.00 C ATOM 69 O MET A 8 17.948 -10.878 -11.178 1.00 0.00 O ATOM 70 CB MET A 8 17.188 -9.908 -8.697 1.00 0.00 C ATOM 71 CG MET A 8 16.603 -9.206 -7.470 1.00 0.00 C ATOM 72 SD MET A 8 17.268 -7.555 -7.336 1.00 0.00 S ATOM 73 CE MET A 8 18.278 -7.744 -5.877 1.00 0.00 C ATOM 0 H MET A 8 14.264 -10.488 -9.340 1.00 0.00 H new ATOM 0 HA MET A 8 15.734 -8.903 -9.937 1.00 0.00 H new ATOM 0 HB2 MET A 8 17.436 -10.939 -8.446 1.00 0.00 H new ATOM 0 HB3 MET A 8 18.117 -9.419 -8.992 1.00 0.00 H new ATOM 0 HG2 MET A 8 15.517 -9.164 -7.548 1.00 0.00 H new ATOM 0 HG3 MET A 8 16.836 -9.775 -6.570 1.00 0.00 H new ATOM 0 HE1 MET A 8 18.770 -6.798 -5.650 1.00 0.00 H new ATOM 0 HE2 MET A 8 17.650 -8.038 -5.036 1.00 0.00 H new ATOM 0 HE3 MET A 8 19.032 -8.512 -6.053 1.00 0.00 H new ATOM 83 N SER A 9 16.433 -9.581 -12.245 1.00 0.00 N ATOM 84 CA SER A 9 17.038 -9.757 -13.554 1.00 0.00 C ATOM 85 C SER A 9 16.236 -8.992 -14.608 1.00 0.00 C ATOM 86 O SER A 9 16.775 -8.126 -15.296 1.00 0.00 O ATOM 87 CB SER A 9 17.127 -11.239 -13.925 1.00 0.00 C ATOM 88 OG SER A 9 18.456 -11.739 -13.813 1.00 0.00 O ATOM 0 H SER A 9 15.604 -8.987 -12.235 1.00 0.00 H new ATOM 0 HA SER A 9 18.052 -9.358 -13.519 1.00 0.00 H new ATOM 0 HB2 SER A 9 16.467 -11.815 -13.276 1.00 0.00 H new ATOM 0 HB3 SER A 9 16.772 -11.379 -14.946 1.00 0.00 H new ATOM 0 HG SER A 9 18.770 -11.631 -12.891 1.00 0.00 H new ATOM 94 N VAL A 10 14.961 -9.340 -14.703 1.00 0.00 N ATOM 95 CA VAL A 10 14.079 -8.697 -15.662 1.00 0.00 C ATOM 96 C VAL A 10 12.959 -7.972 -14.913 1.00 0.00 C ATOM 97 O VAL A 10 12.519 -8.426 -13.858 1.00 0.00 O ATOM 98 CB VAL A 10 13.558 -9.728 -16.666 1.00 0.00 C ATOM 99 CG1 VAL A 10 14.708 -10.349 -17.461 1.00 0.00 C ATOM 100 CG2 VAL A 10 12.730 -10.806 -15.965 1.00 0.00 C ATOM 0 H VAL A 10 14.518 -10.059 -14.131 1.00 0.00 H new ATOM 0 HA VAL A 10 14.622 -7.948 -16.238 1.00 0.00 H new ATOM 0 HB VAL A 10 12.906 -9.211 -17.370 1.00 0.00 H new ATOM 0 HG11 VAL A 10 14.310 -11.078 -18.167 1.00 0.00 H new ATOM 0 HG12 VAL A 10 15.237 -9.567 -18.006 1.00 0.00 H new ATOM 0 HG13 VAL A 10 15.397 -10.845 -16.777 1.00 0.00 H new ATOM 0 HG21 VAL A 10 12.372 -11.526 -16.701 1.00 0.00 H new ATOM 0 HG22 VAL A 10 13.349 -11.318 -15.228 1.00 0.00 H new ATOM 0 HG23 VAL A 10 11.879 -10.344 -15.466 1.00 0.00 H new ATOM 110 N ASN A 11 12.530 -6.859 -15.488 1.00 0.00 N ATOM 111 CA ASN A 11 11.470 -6.067 -14.888 1.00 0.00 C ATOM 112 C ASN A 11 11.904 -5.617 -13.492 1.00 0.00 C ATOM 113 O ASN A 11 12.850 -6.161 -12.926 1.00 0.00 O ATOM 114 CB ASN A 11 10.186 -6.886 -14.744 1.00 0.00 C ATOM 115 CG ASN A 11 9.583 -7.207 -16.113 1.00 0.00 C ATOM 116 OD1 ASN A 11 9.740 -6.475 -17.076 1.00 0.00 O ATOM 117 ND2 ASN A 11 8.887 -8.340 -16.145 1.00 0.00 N ATOM 0 H ASN A 11 12.897 -6.486 -16.364 1.00 0.00 H new ATOM 0 HA ASN A 11 11.280 -5.210 -15.535 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.399 -7.812 -14.211 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.463 -6.333 -14.145 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.445 -8.643 -17.013 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.795 -8.906 -15.301 1.00 0.00 H new ATOM 124 N MET A 12 11.190 -4.627 -12.976 1.00 0.00 N ATOM 125 CA MET A 12 11.489 -4.097 -11.657 1.00 0.00 C ATOM 126 C MET A 12 10.209 -3.679 -10.930 1.00 0.00 C ATOM 127 O MET A 12 9.934 -4.151 -9.828 1.00 0.00 O ATOM 128 CB MET A 12 12.418 -2.889 -11.790 1.00 0.00 C ATOM 129 CG MET A 12 12.895 -2.410 -10.417 1.00 0.00 C ATOM 130 SD MET A 12 11.737 -1.228 -9.747 1.00 0.00 S ATOM 131 CE MET A 12 12.689 0.272 -9.924 1.00 0.00 C ATOM 0 H MET A 12 10.405 -4.178 -13.448 1.00 0.00 H new ATOM 0 HA MET A 12 11.976 -4.879 -11.075 1.00 0.00 H new ATOM 0 HB2 MET A 12 13.278 -3.153 -12.406 1.00 0.00 H new ATOM 0 HB3 MET A 12 11.897 -2.079 -12.301 1.00 0.00 H new ATOM 0 HG2 MET A 12 12.993 -3.259 -9.740 1.00 0.00 H new ATOM 0 HG3 MET A 12 13.882 -1.956 -10.504 1.00 0.00 H new ATOM 0 HE1 MET A 12 12.110 1.117 -9.551 1.00 0.00 H new ATOM 0 HE2 MET A 12 13.614 0.185 -9.354 1.00 0.00 H new ATOM 0 HE3 MET A 12 12.925 0.431 -10.976 1.00 0.00 H new ATOM 141 N ASP A 13 9.460 -2.799 -11.578 1.00 0.00 N ATOM 142 CA ASP A 13 8.215 -2.312 -11.007 1.00 0.00 C ATOM 143 C ASP A 13 7.451 -3.484 -10.388 1.00 0.00 C ATOM 144 O ASP A 13 7.114 -3.454 -9.205 1.00 0.00 O ATOM 145 CB ASP A 13 7.326 -1.682 -12.081 1.00 0.00 C ATOM 146 CG ASP A 13 7.733 -0.272 -12.512 1.00 0.00 C ATOM 147 OD1 ASP A 13 8.656 0.274 -11.869 1.00 0.00 O ATOM 148 OD2 ASP A 13 7.111 0.230 -13.473 1.00 0.00 O ATOM 0 H ASP A 13 9.691 -2.411 -12.492 1.00 0.00 H new ATOM 0 HA ASP A 13 8.459 -1.561 -10.255 1.00 0.00 H new ATOM 0 HB2 ASP A 13 7.328 -2.329 -12.958 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.301 -1.651 -11.711 1.00 0.00 H new ATOM 153 N GLU A 14 7.198 -4.488 -11.215 1.00 0.00 N ATOM 154 CA GLU A 14 6.480 -5.667 -10.764 1.00 0.00 C ATOM 155 C GLU A 14 7.105 -6.209 -9.477 1.00 0.00 C ATOM 156 O GLU A 14 6.437 -6.298 -8.448 1.00 0.00 O ATOM 157 CB GLU A 14 6.449 -6.741 -11.853 1.00 0.00 C ATOM 158 CG GLU A 14 5.677 -7.976 -11.384 1.00 0.00 C ATOM 159 CD GLU A 14 6.171 -9.235 -12.098 1.00 0.00 C ATOM 160 OE1 GLU A 14 7.380 -9.271 -12.415 1.00 0.00 O ATOM 161 OE2 GLU A 14 5.329 -10.134 -12.311 1.00 0.00 O ATOM 0 H GLU A 14 7.478 -4.509 -12.196 1.00 0.00 H new ATOM 0 HA GLU A 14 5.450 -5.382 -10.552 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.985 -6.338 -12.753 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.468 -7.024 -12.119 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.794 -8.095 -10.307 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.613 -7.839 -11.576 1.00 0.00 H new ATOM 168 N LEU A 15 8.379 -6.558 -9.577 1.00 0.00 N ATOM 169 CA LEU A 15 9.102 -7.089 -8.434 1.00 0.00 C ATOM 170 C LEU A 15 8.749 -6.272 -7.189 1.00 0.00 C ATOM 171 O LEU A 15 8.139 -6.790 -6.255 1.00 0.00 O ATOM 172 CB LEU A 15 10.602 -7.145 -8.727 1.00 0.00 C ATOM 173 CG LEU A 15 11.340 -8.384 -8.215 1.00 0.00 C ATOM 174 CD1 LEU A 15 11.045 -9.600 -9.094 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.842 -8.116 -8.092 1.00 0.00 C ATOM 0 H LEU A 15 8.929 -6.483 -10.432 1.00 0.00 H new ATOM 0 HA LEU A 15 8.801 -8.118 -8.238 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.744 -7.082 -9.806 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.070 -6.262 -8.292 1.00 0.00 H new ATOM 0 HG LEU A 15 10.971 -8.613 -7.215 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.582 -10.467 -8.708 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.974 -9.803 -9.086 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.369 -9.398 -10.115 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.343 -9.012 -7.726 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.245 -7.848 -9.069 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.009 -7.296 -7.393 1.00 0.00 H new ATOM 187 N ARG A 16 9.149 -5.009 -7.215 1.00 0.00 N ATOM 188 CA ARG A 16 8.883 -4.116 -6.101 1.00 0.00 C ATOM 189 C ARG A 16 7.481 -4.368 -5.542 1.00 0.00 C ATOM 190 O ARG A 16 7.324 -4.661 -4.358 1.00 0.00 O ATOM 191 CB ARG A 16 8.999 -2.652 -6.528 1.00 0.00 C ATOM 192 CG ARG A 16 9.217 -1.743 -5.317 1.00 0.00 C ATOM 193 CD ARG A 16 7.901 -1.487 -4.580 1.00 0.00 C ATOM 194 NE ARG A 16 7.636 -0.033 -4.508 1.00 0.00 N ATOM 195 CZ ARG A 16 7.023 0.668 -5.472 1.00 0.00 C ATOM 196 NH1 ARG A 16 6.609 0.052 -6.588 1.00 0.00 N ATOM 197 NH2 ARG A 16 6.825 1.984 -5.321 1.00 0.00 N ATOM 0 H ARG A 16 9.656 -4.583 -7.991 1.00 0.00 H new ATOM 0 HA ARG A 16 9.627 -4.317 -5.330 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.828 -2.538 -7.227 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.094 -2.350 -7.055 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.935 -2.202 -4.638 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.646 -0.795 -5.642 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.082 -1.989 -5.095 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.950 -1.906 -3.575 1.00 0.00 H new ATOM 0 HE ARG A 16 7.939 0.467 -3.672 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.760 -0.950 -6.704 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.142 0.585 -7.322 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.141 2.453 -4.472 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.358 2.517 -6.055 1.00 0.00 H new ATOM 211 N HIS A 17 6.498 -4.244 -6.421 1.00 0.00 N ATOM 212 CA HIS A 17 5.114 -4.454 -6.031 1.00 0.00 C ATOM 213 C HIS A 17 4.997 -5.756 -5.236 1.00 0.00 C ATOM 214 O HIS A 17 4.644 -5.739 -4.058 1.00 0.00 O ATOM 215 CB HIS A 17 4.194 -4.420 -7.253 1.00 0.00 C ATOM 216 CG HIS A 17 3.058 -5.414 -7.194 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.475 -5.954 -8.327 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.406 -5.960 -6.128 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.516 -6.785 -7.948 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.474 -6.787 -6.585 1.00 0.00 N ATOM 0 H HIS A 17 6.632 -4.001 -7.402 1.00 0.00 H new ATOM 0 HA HIS A 17 4.788 -3.642 -5.381 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.780 -3.417 -7.356 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.787 -4.614 -8.147 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.739 -5.747 -9.290 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.613 -5.754 -5.088 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.879 -7.360 -8.603 1.00 0.00 H new ATOM 228 N GLN A 18 5.299 -6.854 -5.914 1.00 0.00 N ATOM 229 CA GLN A 18 5.233 -8.163 -5.286 1.00 0.00 C ATOM 230 C GLN A 18 5.994 -8.154 -3.958 1.00 0.00 C ATOM 231 O GLN A 18 5.452 -8.544 -2.925 1.00 0.00 O ATOM 232 CB GLN A 18 5.772 -9.247 -6.220 1.00 0.00 C ATOM 233 CG GLN A 18 4.697 -10.293 -6.524 1.00 0.00 C ATOM 234 CD GLN A 18 4.937 -10.945 -7.888 1.00 0.00 C ATOM 235 OE1 GLN A 18 4.919 -10.301 -8.924 1.00 0.00 O ATOM 236 NE2 GLN A 18 5.161 -12.254 -7.830 1.00 0.00 N ATOM 0 H GLN A 18 5.590 -6.864 -6.892 1.00 0.00 H new ATOM 0 HA GLN A 18 4.188 -8.394 -5.081 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.116 -8.793 -7.149 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.635 -9.730 -5.762 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.698 -11.057 -5.747 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.713 -9.824 -6.509 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.162 -12.732 -6.929 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.332 -12.781 -8.687 1.00 0.00 H new ATOM 245 N VAL A 19 7.239 -7.706 -4.030 1.00 0.00 N ATOM 246 CA VAL A 19 8.080 -7.641 -2.847 1.00 0.00 C ATOM 247 C VAL A 19 7.320 -6.933 -1.724 1.00 0.00 C ATOM 248 O VAL A 19 7.255 -7.432 -0.602 1.00 0.00 O ATOM 249 CB VAL A 19 9.410 -6.967 -3.187 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.177 -6.596 -1.916 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.258 -7.855 -4.100 1.00 0.00 C ATOM 0 H VAL A 19 7.685 -7.385 -4.889 1.00 0.00 H new ATOM 0 HA VAL A 19 8.321 -8.644 -2.494 1.00 0.00 H new ATOM 0 HB VAL A 19 9.190 -6.046 -3.727 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.119 -6.118 -2.186 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.579 -5.908 -1.318 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.380 -7.497 -1.337 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.198 -7.352 -4.326 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.464 -8.801 -3.599 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.717 -8.046 -5.027 1.00 0.00 H new ATOM 261 N MET A 20 6.763 -5.779 -2.065 1.00 0.00 N ATOM 262 CA MET A 20 6.011 -4.997 -1.100 1.00 0.00 C ATOM 263 C MET A 20 4.923 -5.844 -0.436 1.00 0.00 C ATOM 264 O MET A 20 4.919 -6.010 0.783 1.00 0.00 O ATOM 265 CB MET A 20 5.367 -3.800 -1.803 1.00 0.00 C ATOM 266 CG MET A 20 6.195 -2.531 -1.593 1.00 0.00 C ATOM 267 SD MET A 20 5.511 -1.190 -2.553 1.00 0.00 S ATOM 268 CE MET A 20 3.769 -1.519 -2.348 1.00 0.00 C ATOM 0 H MET A 20 6.818 -5.368 -2.997 1.00 0.00 H new ATOM 0 HA MET A 20 6.698 -4.650 -0.328 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.275 -4.006 -2.869 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.358 -3.648 -1.419 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.205 -2.264 -0.536 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.229 -2.709 -1.887 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.196 -0.637 -2.634 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.481 -2.360 -2.979 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.565 -1.761 -1.305 1.00 0.00 H new ATOM 278 N ILE A 21 4.028 -6.358 -1.267 1.00 0.00 N ATOM 279 CA ILE A 21 2.938 -7.184 -0.775 1.00 0.00 C ATOM 280 C ILE A 21 3.483 -8.184 0.247 1.00 0.00 C ATOM 281 O ILE A 21 3.041 -8.207 1.394 1.00 0.00 O ATOM 282 CB ILE A 21 2.195 -7.839 -1.941 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.466 -6.790 -2.785 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.248 -8.932 -1.442 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.731 -7.444 -3.956 1.00 0.00 C ATOM 0 H ILE A 21 4.035 -6.219 -2.277 1.00 0.00 H new ATOM 0 HA ILE A 21 2.198 -6.572 -0.259 1.00 0.00 H new ATOM 0 HB ILE A 21 2.929 -8.319 -2.588 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.755 -6.247 -2.162 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.182 -6.060 -3.162 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.732 -9.382 -2.290 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.820 -9.698 -0.918 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.516 -8.497 -0.762 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.221 -6.677 -4.540 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.448 -7.966 -4.590 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.001 -8.156 -3.574 1.00 0.00 H new ATOM 297 N ASN A 22 4.434 -8.986 -0.208 1.00 0.00 N ATOM 298 CA ASN A 22 5.044 -9.986 0.653 1.00 0.00 C ATOM 299 C ASN A 22 5.516 -9.320 1.947 1.00 0.00 C ATOM 300 O ASN A 22 5.237 -9.811 3.039 1.00 0.00 O ATOM 301 CB ASN A 22 6.260 -10.625 -0.021 1.00 0.00 C ATOM 302 CG ASN A 22 6.266 -12.141 0.181 1.00 0.00 C ATOM 303 OD1 ASN A 22 5.666 -12.673 1.102 1.00 0.00 O ATOM 304 ND2 ASN A 22 6.974 -12.806 -0.727 1.00 0.00 N ATOM 0 H ASN A 22 4.797 -8.964 -1.161 1.00 0.00 H new ATOM 0 HA ASN A 22 4.299 -10.755 0.857 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.251 -10.397 -1.087 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.174 -10.196 0.389 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.039 -13.823 -0.678 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.452 -12.299 -1.472 1.00 0.00 H new ATOM 311 N GLN A 23 6.222 -8.212 1.781 1.00 0.00 N ATOM 312 CA GLN A 23 6.736 -7.473 2.922 1.00 0.00 C ATOM 313 C GLN A 23 5.593 -7.092 3.865 1.00 0.00 C ATOM 314 O GLN A 23 5.501 -7.610 4.976 1.00 0.00 O ATOM 315 CB GLN A 23 7.510 -6.234 2.470 1.00 0.00 C ATOM 316 CG GLN A 23 8.984 -6.566 2.230 1.00 0.00 C ATOM 317 CD GLN A 23 9.872 -5.349 2.500 1.00 0.00 C ATOM 318 OE1 GLN A 23 10.173 -5.007 3.632 1.00 0.00 O ATOM 319 NE2 GLN A 23 10.271 -4.716 1.401 1.00 0.00 N ATOM 0 H GLN A 23 6.451 -7.807 0.873 1.00 0.00 H new ATOM 0 HA GLN A 23 7.430 -8.116 3.464 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.069 -5.839 1.555 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.428 -5.453 3.226 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.285 -7.390 2.877 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.122 -6.900 1.202 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.982 -5.056 0.484 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.866 -3.891 1.475 1.00 0.00 H new ATOM 328 N PHE A 24 4.750 -6.188 3.386 1.00 0.00 N ATOM 329 CA PHE A 24 3.617 -5.731 4.173 1.00 0.00 C ATOM 330 C PHE A 24 2.931 -6.903 4.879 1.00 0.00 C ATOM 331 O PHE A 24 2.576 -6.803 6.052 1.00 0.00 O ATOM 332 CB PHE A 24 2.627 -5.088 3.199 1.00 0.00 C ATOM 333 CG PHE A 24 1.592 -4.184 3.871 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.548 -4.733 4.550 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.715 -2.832 3.790 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.413 -3.894 5.173 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.754 -1.993 4.414 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.290 -2.542 5.092 1.00 0.00 C ATOM 0 H PHE A 24 4.829 -5.760 2.463 1.00 0.00 H new ATOM 0 HA PHE A 24 3.953 -5.028 4.936 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.182 -4.504 2.465 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.107 -5.875 2.653 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.451 -5.807 4.615 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.543 -2.396 3.251 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.242 -4.329 5.711 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.852 -0.919 4.350 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.021 -1.904 5.566 1.00 0.00 H new ATOM 348 N VAL A 25 2.766 -7.986 4.134 1.00 0.00 N ATOM 349 CA VAL A 25 2.129 -9.175 4.674 1.00 0.00 C ATOM 350 C VAL A 25 2.982 -9.731 5.816 1.00 0.00 C ATOM 351 O VAL A 25 2.451 -10.164 6.838 1.00 0.00 O ATOM 352 CB VAL A 25 1.889 -10.193 3.557 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.303 -11.492 4.115 1.00 0.00 C ATOM 354 CG2 VAL A 25 0.989 -9.609 2.467 1.00 0.00 C ATOM 0 H VAL A 25 3.062 -8.065 3.161 1.00 0.00 H new ATOM 0 HA VAL A 25 1.151 -8.930 5.088 1.00 0.00 H new ATOM 0 HB VAL A 25 2.853 -10.428 3.105 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.142 -12.198 3.300 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.996 -11.923 4.837 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.353 -11.281 4.605 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.834 -10.353 1.685 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.028 -9.331 2.899 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.463 -8.726 2.039 1.00 0.00 H new ATOM 364 N LEU A 26 4.289 -9.700 5.605 1.00 0.00 N ATOM 365 CA LEU A 26 5.221 -10.196 6.604 1.00 0.00 C ATOM 366 C LEU A 26 5.269 -9.217 7.780 1.00 0.00 C ATOM 367 O LEU A 26 5.115 -9.618 8.932 1.00 0.00 O ATOM 368 CB LEU A 26 6.588 -10.468 5.974 1.00 0.00 C ATOM 369 CG LEU A 26 6.834 -11.901 5.499 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.194 -12.024 4.809 1.00 0.00 C ATOM 371 CD2 LEU A 26 6.686 -12.894 6.654 1.00 0.00 C ATOM 0 H LEU A 26 4.725 -9.339 4.757 1.00 0.00 H new ATOM 0 HA LEU A 26 4.882 -11.154 6.999 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.714 -9.798 5.124 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.359 -10.210 6.700 1.00 0.00 H new ATOM 0 HG LEU A 26 6.074 -12.151 4.759 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.344 -13.053 4.481 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.225 -11.360 3.945 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.983 -11.748 5.508 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.866 -13.905 6.290 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.409 -12.655 7.434 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.677 -12.829 7.062 1.00 0.00 H new ATOM 383 N ALA A 27 5.482 -7.952 7.447 1.00 0.00 N ATOM 384 CA ALA A 27 5.553 -6.914 8.461 1.00 0.00 C ATOM 385 C ALA A 27 4.430 -7.124 9.479 1.00 0.00 C ATOM 386 O ALA A 27 4.685 -7.222 10.678 1.00 0.00 O ATOM 387 CB ALA A 27 5.482 -5.540 7.790 1.00 0.00 C ATOM 0 H ALA A 27 5.608 -7.623 6.490 1.00 0.00 H new ATOM 0 HA ALA A 27 6.500 -6.966 8.999 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.535 -4.761 8.550 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.317 -5.429 7.098 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.543 -5.450 7.243 1.00 0.00 H new ATOM 393 N ALA A 28 3.211 -7.186 8.963 1.00 0.00 N ATOM 394 CA ALA A 28 2.049 -7.383 9.812 1.00 0.00 C ATOM 395 C ALA A 28 1.827 -8.881 10.027 1.00 0.00 C ATOM 396 O ALA A 28 2.174 -9.420 11.076 1.00 0.00 O ATOM 397 CB ALA A 28 0.834 -6.698 9.183 1.00 0.00 C ATOM 0 H ALA A 28 3.003 -7.103 7.968 1.00 0.00 H new ATOM 0 HA ALA A 28 2.208 -6.930 10.790 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.038 -6.846 9.820 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.031 -5.631 9.080 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.642 -7.128 8.200 1.00 0.00 H new ATOM 403 N GLY A 29 1.249 -9.512 9.015 1.00 0.00 N ATOM 404 CA GLY A 29 0.976 -10.938 9.079 1.00 0.00 C ATOM 405 C GLY A 29 -0.469 -11.238 8.679 1.00 0.00 C ATOM 406 O GLY A 29 -1.147 -12.030 9.333 1.00 0.00 O ATOM 0 H GLY A 29 0.962 -9.062 8.146 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.658 -11.472 8.418 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.160 -11.302 10.090 1.00 0.00 H new ATOM 410 N CYS A 30 -0.899 -10.591 7.606 1.00 0.00 N ATOM 411 CA CYS A 30 -2.252 -10.779 7.110 1.00 0.00 C ATOM 412 C CYS A 30 -2.183 -11.609 5.827 1.00 0.00 C ATOM 413 O CYS A 30 -1.113 -12.084 5.448 1.00 0.00 O ATOM 414 CB CYS A 30 -2.964 -9.443 6.887 1.00 0.00 C ATOM 415 SG CYS A 30 -1.910 -8.332 5.885 1.00 0.00 S ATOM 0 H CYS A 30 -0.334 -9.936 7.066 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.844 -11.311 7.855 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.916 -9.608 6.382 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.189 -8.977 7.846 1.00 0.00 H new ATOM 0 HG CYS A 30 -2.657 -7.469 5.263 1.00 0.00 H new ATOM 421 N ALA A 31 -3.337 -11.760 5.195 1.00 0.00 N ATOM 422 CA ALA A 31 -3.421 -12.525 3.962 1.00 0.00 C ATOM 423 C ALA A 31 -2.626 -11.810 2.868 1.00 0.00 C ATOM 424 O ALA A 31 -2.747 -10.597 2.700 1.00 0.00 O ATOM 425 CB ALA A 31 -4.890 -12.722 3.582 1.00 0.00 C ATOM 0 H ALA A 31 -4.222 -11.366 5.513 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.983 -13.515 4.094 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.953 -13.296 2.657 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.403 -13.261 4.379 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.362 -11.750 3.439 1.00 0.00 H new ATOM 431 N ALA A 32 -1.832 -12.591 2.151 1.00 0.00 N ATOM 432 CA ALA A 32 -1.018 -12.047 1.077 1.00 0.00 C ATOM 433 C ALA A 32 -1.883 -11.146 0.194 1.00 0.00 C ATOM 434 O ALA A 32 -1.617 -9.951 0.071 1.00 0.00 O ATOM 435 CB ALA A 32 -0.377 -13.193 0.292 1.00 0.00 C ATOM 0 H ALA A 32 -1.735 -13.596 2.293 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.210 -11.436 1.479 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.234 -12.785 -0.514 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.250 -13.785 0.959 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.157 -13.827 -0.129 1.00 0.00 H new ATOM 441 N ASP A 33 -2.900 -11.754 -0.400 1.00 0.00 N ATOM 442 CA ASP A 33 -3.805 -11.021 -1.269 1.00 0.00 C ATOM 443 C ASP A 33 -4.168 -9.688 -0.612 1.00 0.00 C ATOM 444 O ASP A 33 -4.103 -8.639 -1.252 1.00 0.00 O ATOM 445 CB ASP A 33 -5.100 -11.803 -1.499 1.00 0.00 C ATOM 446 CG ASP A 33 -5.807 -11.507 -2.823 1.00 0.00 C ATOM 447 OD1 ASP A 33 -5.441 -10.488 -3.447 1.00 0.00 O ATOM 448 OD2 ASP A 33 -6.697 -12.308 -3.182 1.00 0.00 O ATOM 0 H ASP A 33 -3.117 -12.745 -0.297 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.303 -10.864 -2.224 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.876 -12.869 -1.454 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.787 -11.587 -0.681 1.00 0.00 H new ATOM 453 N GLN A 34 -4.542 -9.771 0.656 1.00 0.00 N ATOM 454 CA GLN A 34 -4.915 -8.584 1.406 1.00 0.00 C ATOM 455 C GLN A 34 -3.995 -7.416 1.043 1.00 0.00 C ATOM 456 O GLN A 34 -4.462 -6.372 0.589 1.00 0.00 O ATOM 457 CB GLN A 34 -4.888 -8.855 2.911 1.00 0.00 C ATOM 458 CG GLN A 34 -6.138 -8.295 3.592 1.00 0.00 C ATOM 459 CD GLN A 34 -5.792 -7.666 4.943 1.00 0.00 C ATOM 460 OE1 GLN A 34 -4.781 -7.004 5.107 1.00 0.00 O ATOM 461 NE2 GLN A 34 -6.686 -7.909 5.898 1.00 0.00 N ATOM 0 H GLN A 34 -4.595 -10.643 1.183 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.936 -8.314 1.137 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.822 -9.928 3.090 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.998 -8.404 3.349 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.604 -7.549 2.948 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.867 -9.093 3.734 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -7.512 -8.472 5.693 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -6.546 -7.532 6.836 1.00 0.00 H new ATOM 470 N ALA A 35 -2.706 -7.631 1.256 1.00 0.00 N ATOM 471 CA ALA A 35 -1.717 -6.610 0.957 1.00 0.00 C ATOM 472 C ALA A 35 -2.087 -5.917 -0.356 1.00 0.00 C ATOM 473 O ALA A 35 -2.339 -4.713 -0.377 1.00 0.00 O ATOM 474 CB ALA A 35 -0.325 -7.244 0.910 1.00 0.00 C ATOM 0 H ALA A 35 -2.323 -8.498 1.632 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.702 -5.850 1.738 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.417 -6.477 0.686 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.098 -7.696 1.875 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.300 -8.010 0.135 1.00 0.00 H new ATOM 480 N LYS A 36 -2.107 -6.707 -1.420 1.00 0.00 N ATOM 481 CA LYS A 36 -2.442 -6.185 -2.733 1.00 0.00 C ATOM 482 C LYS A 36 -3.590 -5.182 -2.601 1.00 0.00 C ATOM 483 O LYS A 36 -3.448 -4.017 -2.970 1.00 0.00 O ATOM 484 CB LYS A 36 -2.733 -7.329 -3.707 1.00 0.00 C ATOM 485 CG LYS A 36 -2.729 -6.832 -5.154 1.00 0.00 C ATOM 486 CD LYS A 36 -2.513 -7.990 -6.130 1.00 0.00 C ATOM 487 CE LYS A 36 -2.855 -7.571 -7.562 1.00 0.00 C ATOM 488 NZ LYS A 36 -1.785 -6.716 -8.121 1.00 0.00 N ATOM 0 H LYS A 36 -1.896 -7.705 -1.399 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.594 -5.646 -3.156 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -1.986 -8.113 -3.586 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.701 -7.772 -3.474 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.675 -6.337 -5.375 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.942 -6.089 -5.285 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.476 -8.322 -6.082 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.133 -8.838 -5.837 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.984 -8.456 -8.185 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.802 -7.032 -7.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.205 -5.997 -8.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.275 -6.247 -7.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -1.122 -7.302 -8.667 1.00 0.00 H new ATOM 502 N GLN A 37 -4.703 -5.671 -2.074 1.00 0.00 N ATOM 503 CA GLN A 37 -5.875 -4.833 -1.889 1.00 0.00 C ATOM 504 C GLN A 37 -5.518 -3.598 -1.059 1.00 0.00 C ATOM 505 O GLN A 37 -5.514 -2.480 -1.573 1.00 0.00 O ATOM 506 CB GLN A 37 -7.015 -5.620 -1.239 1.00 0.00 C ATOM 507 CG GLN A 37 -7.156 -7.005 -1.873 1.00 0.00 C ATOM 508 CD GLN A 37 -8.581 -7.233 -2.380 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.442 -7.743 -1.682 1.00 0.00 O ATOM 510 NE2 GLN A 37 -8.781 -6.827 -3.631 1.00 0.00 N ATOM 0 H GLN A 37 -4.818 -6.638 -1.769 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.219 -4.502 -2.869 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.828 -5.723 -0.170 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.950 -5.070 -1.347 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.452 -7.104 -2.699 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.899 -7.772 -1.142 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.016 -6.408 -4.160 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.699 -6.935 -4.062 1.00 0.00 H new ATOM 519 N LEU A 38 -5.228 -3.841 0.210 1.00 0.00 N ATOM 520 CA LEU A 38 -4.871 -2.762 1.116 1.00 0.00 C ATOM 521 C LEU A 38 -3.966 -1.768 0.386 1.00 0.00 C ATOM 522 O LEU A 38 -4.345 -0.617 0.174 1.00 0.00 O ATOM 523 CB LEU A 38 -4.259 -3.322 2.401 1.00 0.00 C ATOM 524 CG LEU A 38 -5.198 -3.419 3.605 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.393 -4.323 3.297 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.442 -3.874 4.855 1.00 0.00 C ATOM 0 H LEU A 38 -5.233 -4.769 0.633 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.761 -2.215 1.427 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.868 -4.317 2.190 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.410 -2.697 2.677 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.592 -2.424 3.812 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.045 -4.375 4.169 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.949 -3.916 2.452 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.038 -5.323 3.049 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.133 -3.935 5.696 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.001 -4.855 4.677 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.653 -3.157 5.084 1.00 0.00 H new ATOM 538 N LEU A 39 -2.785 -2.248 0.022 1.00 0.00 N ATOM 539 CA LEU A 39 -1.823 -1.415 -0.679 1.00 0.00 C ATOM 540 C LEU A 39 -2.554 -0.567 -1.722 1.00 0.00 C ATOM 541 O LEU A 39 -2.621 0.655 -1.596 1.00 0.00 O ATOM 542 CB LEU A 39 -0.698 -2.273 -1.263 1.00 0.00 C ATOM 543 CG LEU A 39 0.526 -2.473 -0.367 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.407 -3.610 -0.889 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.309 -1.168 -0.208 1.00 0.00 C ATOM 0 H LEU A 39 -2.473 -3.203 0.200 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.341 -0.724 0.013 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.106 -3.253 -1.511 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.369 -1.819 -2.198 1.00 0.00 H new ATOM 0 HG LEU A 39 0.179 -2.763 0.625 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.270 -3.731 -0.234 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.833 -4.536 -0.908 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.747 -3.373 -1.897 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.174 -1.338 0.433 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.645 -0.824 -1.186 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.667 -0.411 0.242 1.00 0.00 H new ATOM 557 N GLN A 40 -3.082 -1.248 -2.728 1.00 0.00 N ATOM 558 CA GLN A 40 -3.805 -0.572 -3.792 1.00 0.00 C ATOM 559 C GLN A 40 -4.784 0.446 -3.204 1.00 0.00 C ATOM 560 O GLN A 40 -4.711 1.634 -3.515 1.00 0.00 O ATOM 561 CB GLN A 40 -4.532 -1.578 -4.686 1.00 0.00 C ATOM 562 CG GLN A 40 -4.288 -1.273 -6.166 1.00 0.00 C ATOM 563 CD GLN A 40 -5.436 -1.797 -7.030 1.00 0.00 C ATOM 564 OE1 GLN A 40 -6.506 -2.134 -6.550 1.00 0.00 O ATOM 565 NE2 GLN A 40 -5.155 -1.848 -8.329 1.00 0.00 N ATOM 0 H GLN A 40 -3.024 -2.261 -2.829 1.00 0.00 H new ATOM 0 HA GLN A 40 -3.085 -0.039 -4.412 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.189 -2.587 -4.458 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.601 -1.550 -4.477 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.184 -0.197 -6.307 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.351 -1.729 -6.485 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.239 -1.550 -8.665 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.856 -2.185 -8.990 1.00 0.00 H new ATOM 574 N ALA A 41 -5.678 -0.056 -2.364 1.00 0.00 N ATOM 575 CA ALA A 41 -6.670 0.795 -1.730 1.00 0.00 C ATOM 576 C ALA A 41 -5.965 1.958 -1.029 1.00 0.00 C ATOM 577 O ALA A 41 -6.580 2.988 -0.756 1.00 0.00 O ATOM 578 CB ALA A 41 -7.518 -0.039 -0.768 1.00 0.00 C ATOM 0 H ALA A 41 -5.736 -1.042 -2.108 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.344 1.219 -2.474 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.262 0.599 -0.292 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.021 -0.833 -1.321 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.876 -0.479 -0.005 1.00 0.00 H new ATOM 584 N ALA A 42 -4.685 1.754 -0.756 1.00 0.00 N ATOM 585 CA ALA A 42 -3.890 2.772 -0.091 1.00 0.00 C ATOM 586 C ALA A 42 -2.918 3.392 -1.098 1.00 0.00 C ATOM 587 O ALA A 42 -1.851 3.873 -0.721 1.00 0.00 O ATOM 588 CB ALA A 42 -3.170 2.155 1.109 1.00 0.00 C ATOM 0 H ALA A 42 -4.178 0.898 -0.983 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.528 3.571 0.287 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.574 2.919 1.608 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.905 1.755 1.808 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.518 1.351 0.768 1.00 0.00 H new ATOM 594 N HIS A 43 -3.324 3.362 -2.359 1.00 0.00 N ATOM 595 CA HIS A 43 -2.503 3.915 -3.422 1.00 0.00 C ATOM 596 C HIS A 43 -1.102 3.303 -3.361 1.00 0.00 C ATOM 597 O HIS A 43 -0.139 3.898 -3.840 1.00 0.00 O ATOM 598 CB HIS A 43 -2.485 5.444 -3.356 1.00 0.00 C ATOM 599 CG HIS A 43 -3.602 6.035 -2.530 1.00 0.00 C ATOM 600 ND1 HIS A 43 -4.938 5.782 -2.786 1.00 0.00 N ATOM 601 CD2 HIS A 43 -3.568 6.869 -1.451 1.00 0.00 C ATOM 602 CE1 HIS A 43 -5.667 6.440 -1.895 1.00 0.00 C ATOM 603 NE2 HIS A 43 -4.815 7.114 -1.070 1.00 0.00 N ATOM 0 H HIS A 43 -4.211 2.963 -2.668 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.933 3.656 -4.389 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.530 5.769 -2.943 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -2.546 5.842 -4.369 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -2.677 7.263 -0.986 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -6.745 6.442 -1.833 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -5.091 7.709 -0.289 1.00 0.00 H new ATOM 611 N TRP A 44 -1.034 2.120 -2.767 1.00 0.00 N ATOM 612 CA TRP A 44 0.233 1.420 -2.637 1.00 0.00 C ATOM 613 C TRP A 44 1.101 2.195 -1.644 1.00 0.00 C ATOM 614 O TRP A 44 2.328 2.152 -1.721 1.00 0.00 O ATOM 615 CB TRP A 44 0.902 1.239 -4.001 1.00 0.00 C ATOM 616 CG TRP A 44 0.081 0.410 -4.991 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.954 0.809 -5.742 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.272 -0.985 -5.309 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.443 -0.223 -6.518 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.674 -1.348 -6.246 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.212 -1.910 -4.821 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.772 -2.640 -6.776 1.00 0.00 C ATOM 623 CZ3 TRP A 44 1.101 -3.197 -5.360 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.154 -3.578 -6.304 1.00 0.00 C ATOM 0 H TRP A 44 -1.835 1.629 -2.371 1.00 0.00 H new ATOM 0 HA TRP A 44 0.079 0.412 -2.252 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.092 2.221 -4.435 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.871 0.761 -3.858 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.355 1.812 -5.741 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.225 -0.169 -7.171 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.961 -1.648 -4.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.521 -2.899 -7.509 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.800 -3.946 -5.019 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.133 -4.593 -6.672 1.00 0.00 H new ATOM 635 N GLN A 45 0.430 2.886 -0.733 1.00 0.00 N ATOM 636 CA GLN A 45 1.125 3.669 0.274 1.00 0.00 C ATOM 637 C GLN A 45 1.410 2.812 1.509 1.00 0.00 C ATOM 638 O GLN A 45 0.767 2.977 2.545 1.00 0.00 O ATOM 639 CB GLN A 45 0.325 4.918 0.646 1.00 0.00 C ATOM 640 CG GLN A 45 0.218 5.875 -0.543 1.00 0.00 C ATOM 641 CD GLN A 45 1.579 6.071 -1.214 1.00 0.00 C ATOM 642 OE1 GLN A 45 1.860 5.160 -2.142 1.00 0.00 O flip ATOM 643 NE2 GLN A 45 2.324 6.987 -0.909 1.00 0.00 N flip ATOM 0 H GLN A 45 -0.588 2.919 -0.672 1.00 0.00 H new ATOM 0 HA GLN A 45 2.077 3.999 -0.143 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.673 4.630 0.976 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.804 5.425 1.484 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.495 5.482 -1.267 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -0.167 6.837 -0.206 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.046 7.652 -0.187 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.225 7.088 -1.376 1.00 0.00 H new ATOM 652 N PHE A 46 2.375 1.917 1.359 1.00 0.00 N ATOM 653 CA PHE A 46 2.752 1.034 2.450 1.00 0.00 C ATOM 654 C PHE A 46 2.615 1.740 3.800 1.00 0.00 C ATOM 655 O PHE A 46 1.839 1.312 4.653 1.00 0.00 O ATOM 656 CB PHE A 46 4.219 0.656 2.232 1.00 0.00 C ATOM 657 CG PHE A 46 4.632 -0.651 2.912 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.337 -0.859 4.223 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.295 -1.605 2.204 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.720 -2.072 4.853 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.679 -2.818 2.834 1.00 0.00 C ATOM 662 CZ PHE A 46 5.383 -3.026 4.145 1.00 0.00 C ATOM 0 H PHE A 46 2.907 1.784 0.499 1.00 0.00 H new ATOM 0 HA PHE A 46 2.103 0.158 2.461 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.407 0.572 1.162 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.851 1.463 2.604 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.811 -0.101 4.785 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.529 -1.440 1.163 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.485 -2.238 5.894 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.206 -3.575 2.272 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.674 -3.949 4.624 1.00 0.00 H new ATOM 672 N GLU A 47 3.380 2.812 3.952 1.00 0.00 N ATOM 673 CA GLU A 47 3.353 3.582 5.184 1.00 0.00 C ATOM 674 C GLU A 47 1.914 3.739 5.680 1.00 0.00 C ATOM 675 O GLU A 47 1.559 3.222 6.738 1.00 0.00 O ATOM 676 CB GLU A 47 4.019 4.946 4.992 1.00 0.00 C ATOM 677 CG GLU A 47 5.485 4.907 5.428 1.00 0.00 C ATOM 678 CD GLU A 47 6.078 6.316 5.485 1.00 0.00 C ATOM 679 OE1 GLU A 47 6.033 6.994 4.436 1.00 0.00 O ATOM 680 OE2 GLU A 47 6.562 6.684 6.577 1.00 0.00 O ATOM 0 H GLU A 47 4.022 3.165 3.242 1.00 0.00 H new ATOM 0 HA GLU A 47 3.920 3.041 5.941 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.955 5.242 3.945 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.484 5.700 5.569 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.564 4.435 6.407 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.059 4.295 4.732 1.00 0.00 H new ATOM 687 N THR A 48 1.125 4.455 4.893 1.00 0.00 N ATOM 688 CA THR A 48 -0.267 4.686 5.240 1.00 0.00 C ATOM 689 C THR A 48 -1.007 3.355 5.391 1.00 0.00 C ATOM 690 O THR A 48 -1.592 3.082 6.438 1.00 0.00 O ATOM 691 CB THR A 48 -0.874 5.601 4.174 1.00 0.00 C ATOM 692 OG1 THR A 48 -0.356 6.891 4.488 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.387 5.758 4.331 1.00 0.00 C ATOM 0 H THR A 48 1.423 4.883 4.016 1.00 0.00 H new ATOM 0 HA THR A 48 -0.357 5.183 6.206 1.00 0.00 H new ATOM 0 HB THR A 48 -0.651 5.203 3.184 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.698 7.546 3.844 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.767 6.417 3.550 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.865 4.782 4.247 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.609 6.188 5.308 1.00 0.00 H new ATOM 701 N ALA A 49 -0.957 2.563 4.331 1.00 0.00 N ATOM 702 CA ALA A 49 -1.616 1.268 4.333 1.00 0.00 C ATOM 703 C ALA A 49 -1.355 0.570 5.669 1.00 0.00 C ATOM 704 O ALA A 49 -2.292 0.197 6.372 1.00 0.00 O ATOM 705 CB ALA A 49 -1.126 0.444 3.140 1.00 0.00 C ATOM 0 H ALA A 49 -0.470 2.793 3.465 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.694 1.386 4.227 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.620 -0.528 3.141 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.361 0.969 2.214 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.048 0.303 3.214 1.00 0.00 H new ATOM 711 N LEU A 50 -0.076 0.414 5.979 1.00 0.00 N ATOM 712 CA LEU A 50 0.320 -0.232 7.219 1.00 0.00 C ATOM 713 C LEU A 50 -0.266 0.541 8.402 1.00 0.00 C ATOM 714 O LEU A 50 -0.963 -0.032 9.238 1.00 0.00 O ATOM 715 CB LEU A 50 1.841 -0.388 7.279 1.00 0.00 C ATOM 716 CG LEU A 50 2.361 -1.580 8.086 1.00 0.00 C ATOM 717 CD1 LEU A 50 1.968 -2.903 7.425 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.872 -1.476 8.306 1.00 0.00 C ATOM 0 H LEU A 50 0.699 0.724 5.393 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.084 -1.243 7.268 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.218 -0.472 6.260 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.264 0.524 7.701 1.00 0.00 H new ATOM 0 HG LEU A 50 1.890 -1.559 9.069 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.350 -3.734 8.018 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.882 -2.970 7.363 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.392 -2.949 6.422 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.216 -2.335 8.882 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.380 -1.459 7.342 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.098 -0.560 8.851 1.00 0.00 H new ATOM 730 N SER A 51 0.037 1.830 8.434 1.00 0.00 N ATOM 731 CA SER A 51 -0.451 2.687 9.501 1.00 0.00 C ATOM 732 C SER A 51 -1.939 2.426 9.743 1.00 0.00 C ATOM 733 O SER A 51 -2.376 2.319 10.888 1.00 0.00 O ATOM 734 CB SER A 51 -0.218 4.163 9.172 1.00 0.00 C ATOM 735 OG SER A 51 0.169 4.911 10.321 1.00 0.00 O ATOM 0 H SER A 51 0.614 2.302 7.738 1.00 0.00 H new ATOM 0 HA SER A 51 0.105 2.453 10.409 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.555 4.247 8.408 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.129 4.589 8.752 1.00 0.00 H new ATOM 0 HG SER A 51 0.310 5.848 10.069 1.00 0.00 H new ATOM 741 N THR A 52 -2.676 2.330 8.646 1.00 0.00 N ATOM 742 CA THR A 52 -4.106 2.083 8.724 1.00 0.00 C ATOM 743 C THR A 52 -4.375 0.660 9.218 1.00 0.00 C ATOM 744 O THR A 52 -4.877 0.467 10.324 1.00 0.00 O ATOM 745 CB THR A 52 -4.712 2.375 7.350 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.770 3.797 7.291 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.175 1.937 7.251 1.00 0.00 C ATOM 0 H THR A 52 -2.310 2.419 7.698 1.00 0.00 H new ATOM 0 HA THR A 52 -4.582 2.741 9.451 1.00 0.00 H new ATOM 0 HB THR A 52 -4.129 1.869 6.581 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.150 4.074 6.431 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.557 2.167 6.256 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.246 0.864 7.428 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.765 2.468 7.998 1.00 0.00 H new ATOM 755 N PHE A 53 -4.030 -0.300 8.373 1.00 0.00 N ATOM 756 CA PHE A 53 -4.228 -1.700 8.709 1.00 0.00 C ATOM 757 C PHE A 53 -3.933 -1.955 10.188 1.00 0.00 C ATOM 758 O PHE A 53 -4.653 -2.703 10.848 1.00 0.00 O ATOM 759 CB PHE A 53 -3.245 -2.508 7.859 1.00 0.00 C ATOM 760 CG PHE A 53 -2.931 -3.896 8.421 1.00 0.00 C ATOM 761 CD1 PHE A 53 -1.939 -4.049 9.339 1.00 0.00 C ATOM 762 CD2 PHE A 53 -3.643 -4.976 8.002 1.00 0.00 C ATOM 763 CE1 PHE A 53 -1.647 -5.337 9.860 1.00 0.00 C ATOM 764 CE2 PHE A 53 -3.351 -6.264 8.524 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.360 -6.417 9.442 1.00 0.00 C ATOM 0 H PHE A 53 -3.614 -0.136 7.456 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.262 -1.986 8.517 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.654 -2.618 6.855 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.315 -1.947 7.765 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.374 -3.191 9.671 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.430 -4.854 7.273 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.859 -5.459 10.588 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -3.916 -7.122 8.192 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.139 -7.397 9.839 1.00 0.00 H new ATOM 775 N PHE A 54 -2.873 -1.320 10.666 1.00 0.00 N ATOM 776 CA PHE A 54 -2.474 -1.469 12.055 1.00 0.00 C ATOM 777 C PHE A 54 -3.522 -0.867 12.994 1.00 0.00 C ATOM 778 O PHE A 54 -3.897 -1.485 13.989 1.00 0.00 O ATOM 779 CB PHE A 54 -1.157 -0.710 12.227 1.00 0.00 C ATOM 780 CG PHE A 54 0.084 -1.604 12.199 1.00 0.00 C ATOM 781 CD1 PHE A 54 0.552 -2.082 11.015 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.720 -1.921 13.359 1.00 0.00 C ATOM 783 CE1 PHE A 54 1.704 -2.912 10.989 1.00 0.00 C ATOM 784 CE2 PHE A 54 1.872 -2.751 13.334 1.00 0.00 C ATOM 785 CZ PHE A 54 2.340 -3.229 12.149 1.00 0.00 C ATOM 0 H PHE A 54 -2.278 -0.701 10.116 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.369 -2.526 12.300 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.073 0.036 11.436 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.182 -0.170 13.173 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.047 -1.830 10.094 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.349 -1.541 14.299 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.075 -3.291 10.048 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.377 -3.003 14.255 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.216 -3.860 12.129 1.00 0.00 H new ATOM 795 N GLN A 55 -3.964 0.332 12.644 1.00 0.00 N ATOM 796 CA GLN A 55 -4.961 1.024 13.443 1.00 0.00 C ATOM 797 C GLN A 55 -6.364 0.530 13.085 1.00 0.00 C ATOM 798 O GLN A 55 -7.212 1.314 12.662 1.00 0.00 O ATOM 799 CB GLN A 55 -4.851 2.539 13.265 1.00 0.00 C ATOM 800 CG GLN A 55 -3.547 3.069 13.866 1.00 0.00 C ATOM 801 CD GLN A 55 -3.780 4.388 14.605 1.00 0.00 C ATOM 802 OE1 GLN A 55 -4.296 5.351 14.062 1.00 0.00 O ATOM 803 NE2 GLN A 55 -3.372 4.378 15.871 1.00 0.00 N ATOM 0 H GLN A 55 -3.650 0.842 11.818 1.00 0.00 H new ATOM 0 HA GLN A 55 -4.775 0.801 14.494 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -4.895 2.788 12.205 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -5.700 3.027 13.742 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -3.133 2.331 14.553 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.811 3.216 13.075 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -2.948 3.538 16.263 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.483 5.211 16.449 1.00 0.00 H new ATOM 812 N GLU A 56 -6.566 -0.766 13.269 1.00 0.00 N ATOM 813 CA GLU A 56 -7.852 -1.373 12.970 1.00 0.00 C ATOM 814 C GLU A 56 -8.576 -1.745 14.266 1.00 0.00 C ATOM 815 O GLU A 56 -8.649 -2.919 14.626 1.00 0.00 O ATOM 816 CB GLU A 56 -7.684 -2.596 12.066 1.00 0.00 C ATOM 817 CG GLU A 56 -7.669 -2.189 10.591 1.00 0.00 C ATOM 818 CD GLU A 56 -8.264 -3.291 9.712 1.00 0.00 C ATOM 819 OE1 GLU A 56 -8.008 -4.472 10.032 1.00 0.00 O ATOM 820 OE2 GLU A 56 -8.961 -2.928 8.740 1.00 0.00 O ATOM 0 H GLU A 56 -5.861 -1.413 13.622 1.00 0.00 H new ATOM 0 HA GLU A 56 -8.460 -0.645 12.432 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.756 -3.112 12.314 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -8.497 -3.299 12.245 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -8.236 -1.267 10.459 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -6.646 -1.982 10.278 1.00 0.00 H new ATOM 827 N THR A 57 -9.095 -0.723 14.930 1.00 0.00 N ATOM 828 CA THR A 57 -9.811 -0.927 16.178 1.00 0.00 C ATOM 829 C THR A 57 -11.168 -0.220 16.136 1.00 0.00 C ATOM 830 O THR A 57 -11.326 0.862 16.699 1.00 0.00 O ATOM 831 CB THR A 57 -8.914 -0.451 17.322 1.00 0.00 C ATOM 832 OG1 THR A 57 -8.585 0.890 16.971 1.00 0.00 O ATOM 833 CG2 THR A 57 -7.564 -1.172 17.345 1.00 0.00 C ATOM 0 H THR A 57 -9.034 0.249 14.627 1.00 0.00 H new ATOM 0 HA THR A 57 -10.033 -1.982 16.338 1.00 0.00 H new ATOM 0 HB THR A 57 -9.425 -0.605 18.272 1.00 0.00 H new ATOM 0 HG1 THR A 57 -9.404 1.379 16.745 1.00 0.00 H new ATOM 0 HG21 THR A 57 -6.966 -0.797 18.175 1.00 0.00 H new ATOM 0 HG22 THR A 57 -7.726 -2.243 17.468 1.00 0.00 H new ATOM 0 HG23 THR A 57 -7.038 -0.990 16.408 1.00 0.00 H new ATOM 841 N ASN A 58 -12.112 -0.861 15.462 1.00 0.00 N ATOM 842 CA ASN A 58 -13.450 -0.307 15.339 1.00 0.00 C ATOM 843 C ASN A 58 -13.375 1.040 14.617 1.00 0.00 C ATOM 844 O ASN A 58 -13.059 2.059 15.230 1.00 0.00 O ATOM 845 CB ASN A 58 -14.077 -0.073 16.714 1.00 0.00 C ATOM 846 CG ASN A 58 -14.933 -1.269 17.137 1.00 0.00 C ATOM 847 OD1 ASN A 58 -15.812 -1.720 16.422 1.00 0.00 O ATOM 848 ND2 ASN A 58 -14.627 -1.755 18.337 1.00 0.00 N ATOM 0 H ASN A 58 -11.977 -1.758 14.996 1.00 0.00 H new ATOM 0 HA ASN A 58 -14.060 -1.018 14.781 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -13.292 0.096 17.451 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -14.691 0.827 16.689 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -15.141 -2.553 18.710 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -13.879 -1.329 18.884 1.00 0.00 H new ATOM 855 N ILE A 59 -13.670 1.001 13.327 1.00 0.00 N ATOM 856 CA ILE A 59 -13.641 2.207 12.515 1.00 0.00 C ATOM 857 C ILE A 59 -15.029 2.849 12.513 1.00 0.00 C ATOM 858 O ILE A 59 -16.032 2.170 12.730 1.00 0.00 O ATOM 859 CB ILE A 59 -13.103 1.898 11.117 1.00 0.00 C ATOM 860 CG1 ILE A 59 -14.010 0.904 10.388 1.00 0.00 C ATOM 861 CG2 ILE A 59 -11.654 1.411 11.181 1.00 0.00 C ATOM 862 CD1 ILE A 59 -14.172 1.288 8.915 1.00 0.00 C ATOM 0 H ILE A 59 -13.931 0.154 12.823 1.00 0.00 H new ATOM 0 HA ILE A 59 -12.953 2.937 12.941 1.00 0.00 H new ATOM 0 HB ILE A 59 -13.106 2.822 10.539 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -13.590 -0.099 10.462 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -14.987 0.877 10.870 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -11.297 1.199 10.173 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -11.030 2.183 11.632 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -11.601 0.504 11.783 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -14.821 0.566 8.420 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -14.615 2.282 8.845 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -13.196 1.291 8.430 1.00 0.00 H new ATOM 874 N PRO A 60 -15.044 4.185 12.259 1.00 0.00 N ATOM 875 CA PRO A 60 -16.293 4.927 12.226 1.00 0.00 C ATOM 876 C PRO A 60 -17.068 4.638 10.938 1.00 0.00 C ATOM 877 O PRO A 60 -16.530 4.780 9.841 1.00 0.00 O ATOM 878 CB PRO A 60 -15.888 6.385 12.362 1.00 0.00 C ATOM 879 CG PRO A 60 -14.413 6.444 11.999 1.00 0.00 C ATOM 880 CD PRO A 60 -13.877 5.022 11.998 1.00 0.00 C ATOM 0 HA PRO A 60 -16.974 4.641 13.027 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -16.479 7.018 11.700 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -16.055 6.743 13.378 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -14.279 6.903 11.020 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -13.867 7.057 12.716 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -13.417 4.773 11.042 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -13.113 4.886 12.764 1.00 0.00 H new ATOM 888 N ASN A 61 -18.318 4.239 11.115 1.00 0.00 N ATOM 889 CA ASN A 61 -19.172 3.929 9.981 1.00 0.00 C ATOM 890 C ASN A 61 -19.392 5.197 9.152 1.00 0.00 C ATOM 891 O ASN A 61 -19.527 6.287 9.704 1.00 0.00 O ATOM 892 CB ASN A 61 -20.540 3.423 10.443 1.00 0.00 C ATOM 893 CG ASN A 61 -20.420 2.054 11.115 1.00 0.00 C ATOM 894 OD1 ASN A 61 -19.735 1.161 10.645 1.00 0.00 O ATOM 895 ND2 ASN A 61 -21.123 1.940 12.239 1.00 0.00 N ATOM 0 H ASN A 61 -18.761 4.123 12.027 1.00 0.00 H new ATOM 0 HA ASN A 61 -18.682 3.154 9.392 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -20.979 4.137 11.140 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -21.214 3.355 9.589 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -21.109 1.065 12.763 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -21.676 2.728 12.577 1.00 0.00 H new ATOM 902 N SER A 62 -19.421 5.010 7.841 1.00 0.00 N ATOM 903 CA SER A 62 -19.622 6.125 6.931 1.00 0.00 C ATOM 904 C SER A 62 -20.477 5.683 5.742 1.00 0.00 C ATOM 905 O SER A 62 -20.624 4.488 5.489 1.00 0.00 O ATOM 906 CB SER A 62 -18.285 6.686 6.443 1.00 0.00 C ATOM 907 OG SER A 62 -18.457 7.833 5.615 1.00 0.00 O ATOM 0 H SER A 62 -19.309 4.104 7.387 1.00 0.00 H new ATOM 0 HA SER A 62 -20.142 6.916 7.470 1.00 0.00 H new ATOM 0 HB2 SER A 62 -17.667 6.948 7.302 1.00 0.00 H new ATOM 0 HB3 SER A 62 -17.749 5.916 5.888 1.00 0.00 H new ATOM 0 HG SER A 62 -17.580 8.162 5.326 1.00 0.00 H new ATOM 913 N HIS A 63 -21.020 6.670 5.044 1.00 0.00 N ATOM 914 CA HIS A 63 -21.856 6.397 3.888 1.00 0.00 C ATOM 915 C HIS A 63 -21.489 7.354 2.752 1.00 0.00 C ATOM 916 O HIS A 63 -20.891 8.402 2.987 1.00 0.00 O ATOM 917 CB HIS A 63 -23.338 6.463 4.263 1.00 0.00 C ATOM 918 CG HIS A 63 -23.776 7.801 4.808 1.00 0.00 C ATOM 919 ND1 HIS A 63 -23.903 8.053 6.163 1.00 0.00 N ATOM 920 CD2 HIS A 63 -24.112 8.957 4.168 1.00 0.00 C ATOM 921 CE1 HIS A 63 -24.300 9.307 6.320 1.00 0.00 C ATOM 922 NE2 HIS A 63 -24.430 9.866 5.083 1.00 0.00 N ATOM 0 H HIS A 63 -20.897 7.660 5.257 1.00 0.00 H new ATOM 0 HA HIS A 63 -21.675 5.382 3.534 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -23.936 6.228 3.382 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -23.549 5.693 5.006 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -24.119 9.108 3.099 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -24.488 9.800 7.262 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -24.723 10.824 4.892 1.00 0.00 H new ATOM 930 N HIS A 64 -21.863 6.958 1.544 1.00 0.00 N ATOM 931 CA HIS A 64 -21.581 7.767 0.371 1.00 0.00 C ATOM 932 C HIS A 64 -22.812 7.803 -0.537 1.00 0.00 C ATOM 933 O HIS A 64 -23.611 6.867 -0.543 1.00 0.00 O ATOM 934 CB HIS A 64 -20.329 7.262 -0.349 1.00 0.00 C ATOM 935 CG HIS A 64 -19.034 7.741 0.263 1.00 0.00 C ATOM 936 ND1 HIS A 64 -18.500 7.527 1.500 1.00 0.00 N flip ATOM 937 CD2 HIS A 64 -18.132 8.539 -0.419 1.00 0.00 C flip ATOM 938 CE1 HIS A 64 -17.334 8.159 1.569 1.00 0.00 C flip ATOM 939 NE2 HIS A 64 -17.105 8.787 0.380 1.00 0.00 N flip ATOM 0 H HIS A 64 -22.359 6.087 1.353 1.00 0.00 H new ATOM 0 HA HIS A 64 -21.367 8.792 0.675 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -20.337 6.172 -0.350 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -20.367 7.582 -1.390 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -18.246 8.899 -1.431 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -16.676 8.173 2.425 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -16.286 9.349 0.147 1.00 0.00 H new ATOM 947 N HIS A 65 -22.928 8.892 -1.282 1.00 0.00 N ATOM 948 CA HIS A 65 -24.048 9.062 -2.191 1.00 0.00 C ATOM 949 C HIS A 65 -23.529 9.442 -3.579 1.00 0.00 C ATOM 950 O HIS A 65 -23.725 8.703 -4.543 1.00 0.00 O ATOM 951 CB HIS A 65 -25.051 10.075 -1.635 1.00 0.00 C ATOM 952 CG HIS A 65 -26.487 9.614 -1.694 1.00 0.00 C ATOM 953 ND1 HIS A 65 -27.389 9.835 -0.668 1.00 0.00 N ATOM 954 CD2 HIS A 65 -27.168 8.942 -2.667 1.00 0.00 C ATOM 955 CE1 HIS A 65 -28.557 9.315 -1.018 1.00 0.00 C ATOM 956 NE2 HIS A 65 -28.417 8.762 -2.257 1.00 0.00 N ATOM 0 H HIS A 65 -22.264 9.666 -1.275 1.00 0.00 H new ATOM 0 HA HIS A 65 -24.588 8.120 -2.288 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -24.793 10.295 -0.599 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -24.956 11.007 -2.192 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -26.760 8.612 -3.611 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -29.460 9.327 -0.426 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -29.152 8.288 -2.782 1.00 0.00 H new ATOM 964 N HIS A 66 -22.878 10.595 -3.637 1.00 0.00 N ATOM 965 CA HIS A 66 -22.330 11.082 -4.891 1.00 0.00 C ATOM 966 C HIS A 66 -20.804 11.135 -4.798 1.00 0.00 C ATOM 967 O HIS A 66 -20.140 10.100 -4.836 1.00 0.00 O ATOM 968 CB HIS A 66 -22.948 12.430 -5.267 1.00 0.00 C ATOM 969 CG HIS A 66 -22.233 13.142 -6.390 1.00 0.00 C ATOM 970 ND1 HIS A 66 -21.512 14.308 -6.201 1.00 0.00 N ATOM 971 CD2 HIS A 66 -22.134 12.840 -7.717 1.00 0.00 C ATOM 972 CE1 HIS A 66 -21.008 14.683 -7.367 1.00 0.00 C ATOM 973 NE2 HIS A 66 -21.395 13.772 -8.306 1.00 0.00 N ATOM 0 H HIS A 66 -22.718 11.206 -2.836 1.00 0.00 H new ATOM 0 HA HIS A 66 -22.587 10.393 -5.696 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -23.988 12.274 -5.554 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -22.953 13.074 -4.387 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -22.581 11.987 -8.205 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -20.398 15.556 -7.543 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -21.156 13.802 -9.297 1.00 0.00 H new TER 981 HIS A 66