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 43 HIS :FLIP no HD1:sc=-0.00457 F(o=-1.8,f=-1.2) USER MOD Set 1.2: A 45 GLN : amide:sc= -1.21 X(o=-1.2,f=-1.2) USER MOD Set 2.1: A 11 ASN : amide:sc= -4.22! C(o=-5.2!,f=-15!) USER MOD Set 2.2: A 12 MET CE :methyl -117:sc= -0.937 (180deg=0) 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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 46:sc= 0.907 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= -10.5! C(o=-11!,f=-11!) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 MET CE :methyl 162:sc= -2.12 (180deg=-3.8!) USER MOD Single : A 22 ASN : amide:sc= -0.0161 X(o=-0.016,f=0) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 30 CYS SG : rot 128:sc= 0.0257 USER MOD Single : A 34 GLN : amide:sc= -2.35 K(o=-2.4,f=-8.2!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.191 K(o=-0.19,f=-2.6!) USER MOD Single : A 40 GLN : amide:sc= -0.0746 K(o=-0.075,f=-1.3) 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= -0.0216 X(o=-0.022,f=0) USER MOD Single : A 57 THR OG1 : rot -53:sc= 0.702 USER MOD Single : A 58 ASN : amide:sc= -0.0166 X(o=-0.017,f=0) USER MOD Single : A 61 ASN : amide:sc= -0.192 K(o=-0.19,f=-2.1!) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 HIS : no HD1:sc= -0.0678 X(o=-0.068,f=0) USER MOD Single : A 64 HIS : no HD1:sc= -0.94 X(o=-0.94,f=-1.4) USER MOD Single : A 65 HIS : no HD1:sc= -0.111 X(o=-0.11,f=-0.0016) USER MOD Single : A 66 HIS :FLIP no HD1:sc= -0.252 F(o=-1,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.562 2.272 -0.822 1.00 0.00 N ATOM 2 CA GLY A 1 27.166 3.645 -0.561 1.00 0.00 C ATOM 3 C GLY A 1 25.681 3.856 -0.868 1.00 0.00 C ATOM 4 O GLY A 1 24.829 3.137 -0.349 1.00 0.00 O ATOM 0 H1 GLY A 1 28.573 2.155 -0.606 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.004 1.630 -0.224 1.00 0.00 H new ATOM 0 H3 GLY A 1 27.394 2.046 -1.823 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.364 3.892 0.482 1.00 0.00 H new ATOM 0 HA3 GLY A 1 27.766 4.322 -1.169 1.00 0.00 H new ATOM 8 N SER A 2 25.419 4.844 -1.710 1.00 0.00 N ATOM 9 CA SER A 2 24.052 5.158 -2.093 1.00 0.00 C ATOM 10 C SER A 2 24.048 6.229 -3.185 1.00 0.00 C ATOM 11 O SER A 2 24.262 7.408 -2.904 1.00 0.00 O ATOM 12 CB SER A 2 23.236 5.626 -0.886 1.00 0.00 C ATOM 13 OG SER A 2 21.884 5.911 -1.234 1.00 0.00 O ATOM 0 H SER A 2 26.129 5.438 -2.138 1.00 0.00 H new ATOM 0 HA SER A 2 23.588 4.251 -2.481 1.00 0.00 H new ATOM 0 HB2 SER A 2 23.257 4.857 -0.114 1.00 0.00 H new ATOM 0 HB3 SER A 2 23.697 6.518 -0.461 1.00 0.00 H new ATOM 0 HG SER A 2 21.396 6.205 -0.437 1.00 0.00 H new ATOM 19 N SER A 3 23.801 5.782 -4.407 1.00 0.00 N ATOM 20 CA SER A 3 23.766 6.688 -5.543 1.00 0.00 C ATOM 21 C SER A 3 22.346 7.223 -5.742 1.00 0.00 C ATOM 22 O SER A 3 21.393 6.686 -5.180 1.00 0.00 O ATOM 23 CB SER A 3 24.256 5.995 -6.816 1.00 0.00 C ATOM 24 OG SER A 3 25.476 5.290 -6.605 1.00 0.00 O ATOM 0 H SER A 3 23.623 4.804 -4.636 1.00 0.00 H new ATOM 0 HA SER A 3 24.436 7.522 -5.336 1.00 0.00 H new ATOM 0 HB2 SER A 3 23.493 5.301 -7.168 1.00 0.00 H new ATOM 0 HB3 SER A 3 24.398 6.738 -7.601 1.00 0.00 H new ATOM 0 HG SER A 3 25.754 4.860 -7.441 1.00 0.00 H new ATOM 30 N GLY A 4 22.251 8.273 -6.543 1.00 0.00 N ATOM 31 CA GLY A 4 20.964 8.886 -6.823 1.00 0.00 C ATOM 32 C GLY A 4 21.099 9.991 -7.873 1.00 0.00 C ATOM 33 O GLY A 4 22.200 10.274 -8.343 1.00 0.00 O ATOM 0 H GLY A 4 23.044 8.715 -7.007 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.265 8.128 -7.176 1.00 0.00 H new ATOM 0 HA3 GLY A 4 20.547 9.301 -5.905 1.00 0.00 H new ATOM 37 N SER A 5 19.964 10.585 -8.211 1.00 0.00 N ATOM 38 CA SER A 5 19.942 11.652 -9.197 1.00 0.00 C ATOM 39 C SER A 5 20.415 11.122 -10.552 1.00 0.00 C ATOM 40 O SER A 5 21.590 11.242 -10.894 1.00 0.00 O ATOM 41 CB SER A 5 20.813 12.829 -8.754 1.00 0.00 C ATOM 42 OG SER A 5 20.213 13.568 -7.693 1.00 0.00 O ATOM 0 H SER A 5 19.053 10.347 -7.819 1.00 0.00 H new ATOM 0 HA SER A 5 18.917 12.009 -9.292 1.00 0.00 H new ATOM 0 HB2 SER A 5 21.786 12.459 -8.433 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.988 13.490 -9.603 1.00 0.00 H new ATOM 0 HG SER A 5 20.801 14.310 -7.438 1.00 0.00 H new ATOM 48 N SER A 6 19.475 10.546 -11.287 1.00 0.00 N ATOM 49 CA SER A 6 19.781 9.998 -12.597 1.00 0.00 C ATOM 50 C SER A 6 18.489 9.597 -13.312 1.00 0.00 C ATOM 51 O SER A 6 17.646 8.908 -12.739 1.00 0.00 O ATOM 52 CB SER A 6 20.720 8.795 -12.485 1.00 0.00 C ATOM 53 OG SER A 6 22.087 9.170 -12.628 1.00 0.00 O ATOM 0 H SER A 6 18.501 10.447 -11.000 1.00 0.00 H new ATOM 0 HA SER A 6 20.287 10.768 -13.179 1.00 0.00 H new ATOM 0 HB2 SER A 6 20.576 8.311 -11.519 1.00 0.00 H new ATOM 0 HB3 SER A 6 20.463 8.062 -13.250 1.00 0.00 H new ATOM 0 HG SER A 6 22.267 9.964 -12.082 1.00 0.00 H new ATOM 59 N GLY A 7 18.373 10.046 -14.553 1.00 0.00 N ATOM 60 CA GLY A 7 17.198 9.743 -15.352 1.00 0.00 C ATOM 61 C GLY A 7 16.937 8.236 -15.394 1.00 0.00 C ATOM 62 O GLY A 7 16.196 7.707 -14.567 1.00 0.00 O ATOM 0 H GLY A 7 19.074 10.618 -15.025 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.330 10.255 -14.937 1.00 0.00 H new ATOM 0 HA3 GLY A 7 17.336 10.120 -16.365 1.00 0.00 H new ATOM 66 N MET A 8 17.560 7.587 -16.367 1.00 0.00 N ATOM 67 CA MET A 8 17.405 6.151 -16.528 1.00 0.00 C ATOM 68 C MET A 8 17.990 5.399 -15.331 1.00 0.00 C ATOM 69 O MET A 8 19.208 5.335 -15.168 1.00 0.00 O ATOM 70 CB MET A 8 18.111 5.702 -17.808 1.00 0.00 C ATOM 71 CG MET A 8 17.268 4.676 -18.568 1.00 0.00 C ATOM 72 SD MET A 8 15.865 5.479 -19.326 1.00 0.00 S ATOM 73 CE MET A 8 16.429 5.557 -21.018 1.00 0.00 C ATOM 0 H MET A 8 18.173 8.029 -17.052 1.00 0.00 H new ATOM 0 HA MET A 8 16.341 5.924 -16.591 1.00 0.00 H new ATOM 0 HB2 MET A 8 18.301 6.566 -18.445 1.00 0.00 H new ATOM 0 HB3 MET A 8 19.080 5.270 -17.560 1.00 0.00 H new ATOM 0 HG2 MET A 8 17.875 4.189 -19.331 1.00 0.00 H new ATOM 0 HG3 MET A 8 16.927 3.897 -17.886 1.00 0.00 H new ATOM 0 HE1 MET A 8 15.667 6.034 -21.634 1.00 0.00 H new ATOM 0 HE2 MET A 8 17.351 6.136 -21.068 1.00 0.00 H new ATOM 0 HE3 MET A 8 16.614 4.548 -21.387 1.00 0.00 H new ATOM 83 N SER A 9 17.095 4.848 -14.524 1.00 0.00 N ATOM 84 CA SER A 9 17.507 4.103 -13.347 1.00 0.00 C ATOM 85 C SER A 9 16.385 3.161 -12.905 1.00 0.00 C ATOM 86 O SER A 9 16.584 1.950 -12.821 1.00 0.00 O ATOM 87 CB SER A 9 17.890 5.045 -12.204 1.00 0.00 C ATOM 88 OG SER A 9 18.613 4.372 -11.176 1.00 0.00 O ATOM 0 H SER A 9 16.086 4.903 -14.662 1.00 0.00 H new ATOM 0 HA SER A 9 18.387 3.514 -13.606 1.00 0.00 H new ATOM 0 HB2 SER A 9 18.494 5.863 -12.596 1.00 0.00 H new ATOM 0 HB3 SER A 9 16.988 5.488 -11.782 1.00 0.00 H new ATOM 0 HG SER A 9 18.840 5.008 -10.466 1.00 0.00 H new ATOM 94 N VAL A 10 15.232 3.753 -12.633 1.00 0.00 N ATOM 95 CA VAL A 10 14.078 2.982 -12.201 1.00 0.00 C ATOM 96 C VAL A 10 14.003 1.687 -13.014 1.00 0.00 C ATOM 97 O VAL A 10 14.357 1.668 -14.192 1.00 0.00 O ATOM 98 CB VAL A 10 12.810 3.831 -12.311 1.00 0.00 C ATOM 99 CG1 VAL A 10 12.448 4.090 -13.775 1.00 0.00 C ATOM 100 CG2 VAL A 10 11.646 3.176 -11.566 1.00 0.00 C ATOM 0 H VAL A 10 15.072 4.758 -12.703 1.00 0.00 H new ATOM 0 HA VAL A 10 14.176 2.703 -11.152 1.00 0.00 H new ATOM 0 HB VAL A 10 13.010 4.794 -11.841 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.543 4.696 -13.824 1.00 0.00 H new ATOM 0 HG12 VAL A 10 13.266 4.619 -14.264 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.277 3.140 -14.281 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.757 3.800 -11.660 1.00 0.00 H new ATOM 0 HG22 VAL A 10 11.447 2.194 -11.994 1.00 0.00 H new ATOM 0 HG23 VAL A 10 11.903 3.067 -10.512 1.00 0.00 H new ATOM 110 N ASN A 11 13.538 0.637 -12.352 1.00 0.00 N ATOM 111 CA ASN A 11 13.412 -0.658 -12.998 1.00 0.00 C ATOM 112 C ASN A 11 12.672 -1.618 -12.065 1.00 0.00 C ATOM 113 O ASN A 11 12.542 -1.352 -10.871 1.00 0.00 O ATOM 114 CB ASN A 11 14.786 -1.258 -13.303 1.00 0.00 C ATOM 115 CG ASN A 11 15.502 -1.668 -12.015 1.00 0.00 C ATOM 116 OD1 ASN A 11 15.028 -2.486 -11.243 1.00 0.00 O ATOM 117 ND2 ASN A 11 16.668 -1.056 -11.826 1.00 0.00 N ATOM 0 H ASN A 11 13.244 0.657 -11.375 1.00 0.00 H new ATOM 0 HA ASN A 11 12.866 -0.518 -13.931 1.00 0.00 H new ATOM 0 HB2 ASN A 11 14.672 -2.126 -13.952 1.00 0.00 H new ATOM 0 HB3 ASN A 11 15.392 -0.532 -13.845 1.00 0.00 H new ATOM 0 HD21 ASN A 11 17.223 -1.261 -10.995 1.00 0.00 H new ATOM 0 HD22 ASN A 11 17.007 -0.381 -12.512 1.00 0.00 H new ATOM 124 N MET A 12 12.208 -2.716 -12.644 1.00 0.00 N ATOM 125 CA MET A 12 11.485 -3.717 -11.879 1.00 0.00 C ATOM 126 C MET A 12 10.249 -3.110 -11.210 1.00 0.00 C ATOM 127 O MET A 12 10.235 -2.900 -9.998 1.00 0.00 O ATOM 128 CB MET A 12 12.406 -4.306 -10.809 1.00 0.00 C ATOM 129 CG MET A 12 13.576 -5.058 -11.447 1.00 0.00 C ATOM 130 SD MET A 12 14.949 -5.132 -10.309 1.00 0.00 S ATOM 131 CE MET A 12 16.310 -4.980 -11.453 1.00 0.00 C ATOM 0 H MET A 12 12.319 -2.934 -13.634 1.00 0.00 H new ATOM 0 HA MET A 12 11.158 -4.501 -12.562 1.00 0.00 H new ATOM 0 HB2 MET A 12 12.786 -3.508 -10.172 1.00 0.00 H new ATOM 0 HB3 MET A 12 11.840 -4.983 -10.169 1.00 0.00 H new ATOM 0 HG2 MET A 12 13.265 -6.066 -11.720 1.00 0.00 H new ATOM 0 HG3 MET A 12 13.882 -4.559 -12.366 1.00 0.00 H new ATOM 0 HE1 MET A 12 16.915 -5.886 -11.422 1.00 0.00 H new ATOM 0 HE2 MET A 12 15.923 -4.837 -12.462 1.00 0.00 H new ATOM 0 HE3 MET A 12 16.925 -4.124 -11.175 1.00 0.00 H new ATOM 141 N ASP A 13 9.242 -2.846 -12.030 1.00 0.00 N ATOM 142 CA ASP A 13 8.005 -2.267 -11.533 1.00 0.00 C ATOM 143 C ASP A 13 7.198 -3.345 -10.808 1.00 0.00 C ATOM 144 O ASP A 13 6.870 -3.195 -9.632 1.00 0.00 O ATOM 145 CB ASP A 13 7.150 -1.728 -12.681 1.00 0.00 C ATOM 146 CG ASP A 13 7.357 -0.246 -13.002 1.00 0.00 C ATOM 147 OD1 ASP A 13 8.494 0.096 -13.392 1.00 0.00 O ATOM 148 OD2 ASP A 13 6.374 0.510 -12.849 1.00 0.00 O ATOM 0 H ASP A 13 9.257 -3.022 -13.035 1.00 0.00 H new ATOM 0 HA ASP A 13 8.262 -1.449 -10.859 1.00 0.00 H new ATOM 0 HB2 ASP A 13 7.362 -2.311 -13.577 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.100 -1.888 -12.438 1.00 0.00 H new ATOM 153 N GLU A 14 6.901 -4.410 -11.539 1.00 0.00 N ATOM 154 CA GLU A 14 6.139 -5.513 -10.980 1.00 0.00 C ATOM 155 C GLU A 14 6.859 -6.091 -9.760 1.00 0.00 C ATOM 156 O GLU A 14 6.280 -6.181 -8.678 1.00 0.00 O ATOM 157 CB GLU A 14 5.888 -6.595 -12.032 1.00 0.00 C ATOM 158 CG GLU A 14 4.469 -6.494 -12.595 1.00 0.00 C ATOM 159 CD GLU A 14 4.295 -7.405 -13.811 1.00 0.00 C ATOM 160 OE1 GLU A 14 5.249 -7.466 -14.616 1.00 0.00 O ATOM 161 OE2 GLU A 14 3.211 -8.021 -13.909 1.00 0.00 O ATOM 0 H GLU A 14 7.175 -4.532 -12.514 1.00 0.00 H new ATOM 0 HA GLU A 14 5.169 -5.133 -10.659 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.612 -6.496 -12.841 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.038 -7.580 -11.589 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.748 -6.768 -11.825 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.258 -5.462 -12.876 1.00 0.00 H new ATOM 168 N LEU A 15 8.110 -6.469 -9.975 1.00 0.00 N ATOM 169 CA LEU A 15 8.915 -7.036 -8.906 1.00 0.00 C ATOM 170 C LEU A 15 8.661 -6.257 -7.614 1.00 0.00 C ATOM 171 O LEU A 15 8.177 -6.819 -6.632 1.00 0.00 O ATOM 172 CB LEU A 15 10.389 -7.085 -9.314 1.00 0.00 C ATOM 173 CG LEU A 15 11.001 -8.481 -9.449 1.00 0.00 C ATOM 174 CD1 LEU A 15 10.227 -9.323 -10.466 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.490 -8.396 -9.791 1.00 0.00 C ATOM 0 H LEU A 15 8.586 -6.394 -10.874 1.00 0.00 H new ATOM 0 HA LEU A 15 8.625 -8.070 -8.718 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.499 -6.568 -10.267 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.968 -6.526 -8.579 1.00 0.00 H new ATOM 0 HG LEU A 15 10.920 -8.984 -8.486 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.683 -10.310 -10.543 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.192 -9.425 -10.141 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.255 -8.834 -11.440 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.901 -9.402 -9.881 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.617 -7.866 -10.735 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.015 -7.859 -9.001 1.00 0.00 H new ATOM 187 N ARG A 16 8.998 -4.977 -7.656 1.00 0.00 N ATOM 188 CA ARG A 16 8.812 -4.116 -6.500 1.00 0.00 C ATOM 189 C ARG A 16 7.483 -4.433 -5.810 1.00 0.00 C ATOM 190 O ARG A 16 7.460 -4.788 -4.633 1.00 0.00 O ATOM 191 CB ARG A 16 8.829 -2.640 -6.904 1.00 0.00 C ATOM 192 CG ARG A 16 9.155 -1.747 -5.705 1.00 0.00 C ATOM 193 CD ARG A 16 7.917 -1.528 -4.833 1.00 0.00 C ATOM 194 NE ARG A 16 8.029 -0.242 -4.109 1.00 0.00 N ATOM 195 CZ ARG A 16 7.814 0.956 -4.668 1.00 0.00 C ATOM 196 NH1 ARG A 16 7.475 1.040 -5.962 1.00 0.00 N ATOM 197 NH2 ARG A 16 7.939 2.070 -3.934 1.00 0.00 N ATOM 0 H ARG A 16 9.399 -4.515 -8.472 1.00 0.00 H new ATOM 0 HA ARG A 16 9.636 -4.302 -5.812 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.567 -2.483 -7.690 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.860 -2.361 -7.317 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.947 -2.204 -5.111 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.533 -0.786 -6.054 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.021 -1.529 -5.453 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.813 -2.347 -4.122 1.00 0.00 H new ATOM 0 HE ARG A 16 8.286 -0.270 -3.122 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.381 0.192 -6.521 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.311 1.952 -6.388 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.198 2.006 -2.950 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.775 2.982 -4.360 1.00 0.00 H new ATOM 211 N HIS A 17 6.409 -4.292 -6.573 1.00 0.00 N ATOM 212 CA HIS A 17 5.080 -4.559 -6.050 1.00 0.00 C ATOM 213 C HIS A 17 5.098 -5.855 -5.238 1.00 0.00 C ATOM 214 O HIS A 17 4.939 -5.831 -4.019 1.00 0.00 O ATOM 215 CB HIS A 17 4.046 -4.581 -7.178 1.00 0.00 C ATOM 216 CG HIS A 17 2.963 -5.617 -6.999 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.343 -6.246 -8.064 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.397 -6.129 -5.868 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.445 -7.095 -7.585 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.480 -7.020 -6.223 1.00 0.00 N ATOM 0 H HIS A 17 6.432 -3.996 -7.549 1.00 0.00 H new ATOM 0 HA HIS A 17 4.782 -3.754 -5.378 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.584 -3.597 -7.252 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.558 -4.765 -8.123 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.543 -6.084 -9.051 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.652 -5.855 -4.855 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.799 -7.734 -8.170 1.00 0.00 H new ATOM 228 N GLN A 18 5.295 -6.957 -5.947 1.00 0.00 N ATOM 229 CA GLN A 18 5.336 -8.261 -5.307 1.00 0.00 C ATOM 230 C GLN A 18 6.108 -8.181 -3.989 1.00 0.00 C ATOM 231 O GLN A 18 5.581 -8.531 -2.934 1.00 0.00 O ATOM 232 CB GLN A 18 5.949 -9.310 -6.238 1.00 0.00 C ATOM 233 CG GLN A 18 5.289 -10.675 -6.036 1.00 0.00 C ATOM 234 CD GLN A 18 5.697 -11.650 -7.142 1.00 0.00 C ATOM 235 OE1 GLN A 18 5.276 -11.547 -8.283 1.00 0.00 O ATOM 236 NE2 GLN A 18 6.537 -12.601 -6.742 1.00 0.00 N ATOM 0 H GLN A 18 5.428 -6.974 -6.958 1.00 0.00 H new ATOM 0 HA GLN A 18 4.313 -8.569 -5.089 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.831 -8.995 -7.275 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.020 -9.388 -6.049 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.574 -11.081 -5.065 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.205 -10.561 -6.028 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.850 -12.630 -5.772 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.868 -13.301 -7.406 1.00 0.00 H new ATOM 245 N VAL A 19 7.346 -7.718 -4.092 1.00 0.00 N ATOM 246 CA VAL A 19 8.196 -7.588 -2.920 1.00 0.00 C ATOM 247 C VAL A 19 7.435 -6.837 -1.825 1.00 0.00 C ATOM 248 O VAL A 19 7.300 -7.333 -0.707 1.00 0.00 O ATOM 249 CB VAL A 19 9.514 -6.912 -3.303 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.375 -6.650 -2.066 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.276 -7.744 -4.336 1.00 0.00 C ATOM 0 H VAL A 19 7.780 -7.429 -4.968 1.00 0.00 H new ATOM 0 HA VAL A 19 8.453 -8.570 -2.523 1.00 0.00 H new ATOM 0 HB VAL A 19 9.278 -5.949 -3.756 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.306 -6.169 -2.366 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.835 -5.999 -1.378 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.598 -7.595 -1.571 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.209 -7.242 -4.591 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.495 -8.728 -3.921 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.667 -7.857 -5.233 1.00 0.00 H new ATOM 261 N MET A 20 6.960 -5.654 -2.184 1.00 0.00 N ATOM 262 CA MET A 20 6.217 -4.830 -1.245 1.00 0.00 C ATOM 263 C MET A 20 5.160 -5.655 -0.509 1.00 0.00 C ATOM 264 O MET A 20 5.257 -5.857 0.701 1.00 0.00 O ATOM 265 CB MET A 20 5.537 -3.685 -1.998 1.00 0.00 C ATOM 266 CG MET A 20 6.294 -2.370 -1.796 1.00 0.00 C ATOM 267 SD MET A 20 5.566 -1.086 -2.800 1.00 0.00 S ATOM 268 CE MET A 20 3.835 -1.426 -2.531 1.00 0.00 C ATOM 0 H MET A 20 7.075 -5.246 -3.112 1.00 0.00 H new ATOM 0 HA MET A 20 6.915 -4.430 -0.510 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.489 -3.922 -3.061 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.510 -3.575 -1.649 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.265 -2.082 -0.745 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.343 -2.500 -2.062 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.245 -0.553 -2.810 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.533 -2.278 -3.140 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.668 -1.655 -1.478 1.00 0.00 H new ATOM 278 N ILE A 21 4.175 -6.110 -1.269 1.00 0.00 N ATOM 279 CA ILE A 21 3.101 -6.909 -0.704 1.00 0.00 C ATOM 280 C ILE A 21 3.682 -7.884 0.322 1.00 0.00 C ATOM 281 O ILE A 21 3.374 -7.798 1.510 1.00 0.00 O ATOM 282 CB ILE A 21 2.298 -7.590 -1.814 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.389 -6.587 -2.527 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.515 -8.786 -1.269 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.571 -7.272 -3.624 1.00 0.00 C ATOM 0 H ILE A 21 4.098 -5.940 -2.272 1.00 0.00 H new ATOM 0 HA ILE A 21 2.392 -6.273 -0.174 1.00 0.00 H new ATOM 0 HB ILE A 21 2.998 -7.974 -2.556 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.718 -6.122 -1.805 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.992 -5.790 -2.962 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.953 -9.252 -2.078 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.208 -9.512 -0.844 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.825 -8.447 -0.496 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.067 -6.537 -4.115 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.245 -7.715 -4.357 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.049 -8.052 -3.182 1.00 0.00 H new ATOM 297 N ASN A 22 4.512 -8.790 -0.174 1.00 0.00 N ATOM 298 CA ASN A 22 5.139 -9.780 0.684 1.00 0.00 C ATOM 299 C ASN A 22 5.543 -9.122 2.005 1.00 0.00 C ATOM 300 O ASN A 22 5.085 -9.530 3.071 1.00 0.00 O ATOM 301 CB ASN A 22 6.402 -10.351 0.035 1.00 0.00 C ATOM 302 CG ASN A 22 6.398 -11.881 0.081 1.00 0.00 C ATOM 303 OD1 ASN A 22 6.308 -12.495 1.131 1.00 0.00 O ATOM 304 ND2 ASN A 22 6.501 -12.458 -1.113 1.00 0.00 N ATOM 0 H ASN A 22 4.765 -8.859 -1.160 1.00 0.00 H new ATOM 0 HA ASN A 22 4.423 -10.585 0.849 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.467 -10.015 -1.000 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.284 -9.970 0.550 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.508 -13.475 -1.189 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.573 -11.883 -1.953 1.00 0.00 H new ATOM 311 N GLN A 23 6.396 -8.115 1.891 1.00 0.00 N ATOM 312 CA GLN A 23 6.867 -7.396 3.063 1.00 0.00 C ATOM 313 C GLN A 23 5.688 -7.017 3.961 1.00 0.00 C ATOM 314 O GLN A 23 5.633 -7.420 5.122 1.00 0.00 O ATOM 315 CB GLN A 23 7.670 -6.158 2.661 1.00 0.00 C ATOM 316 CG GLN A 23 9.133 -6.292 3.086 1.00 0.00 C ATOM 317 CD GLN A 23 9.926 -5.033 2.726 1.00 0.00 C ATOM 318 OE1 GLN A 23 9.409 -3.929 2.701 1.00 0.00 O ATOM 319 NE2 GLN A 23 11.207 -5.261 2.450 1.00 0.00 N ATOM 0 H GLN A 23 6.774 -7.780 1.005 1.00 0.00 H new ATOM 0 HA GLN A 23 7.531 -8.052 3.625 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.613 -6.018 1.582 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.234 -5.272 3.121 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.189 -6.466 4.160 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.579 -7.159 2.599 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.576 -6.211 2.490 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.820 -4.486 2.199 1.00 0.00 H new ATOM 328 N PHE A 24 4.773 -6.247 3.391 1.00 0.00 N ATOM 329 CA PHE A 24 3.599 -5.809 4.126 1.00 0.00 C ATOM 330 C PHE A 24 2.968 -6.972 4.894 1.00 0.00 C ATOM 331 O PHE A 24 2.470 -6.790 6.004 1.00 0.00 O ATOM 332 CB PHE A 24 2.594 -5.289 3.096 1.00 0.00 C ATOM 333 CG PHE A 24 1.553 -4.327 3.672 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.510 -4.810 4.399 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.671 -2.990 3.457 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.456 -3.918 4.933 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.705 -2.097 3.992 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.338 -2.580 4.719 1.00 0.00 C ATOM 0 H PHE A 24 4.821 -5.915 2.428 1.00 0.00 H new ATOM 0 HA PHE A 24 3.877 -5.040 4.847 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.137 -4.784 2.297 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.079 -6.138 2.645 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.417 -5.872 4.570 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.499 -2.607 2.879 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.285 -4.302 5.509 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.799 -1.035 3.822 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.073 -1.901 5.126 1.00 0.00 H new ATOM 348 N VAL A 25 3.010 -8.142 4.273 1.00 0.00 N ATOM 349 CA VAL A 25 2.449 -9.334 4.885 1.00 0.00 C ATOM 350 C VAL A 25 3.319 -9.750 6.073 1.00 0.00 C ATOM 351 O VAL A 25 2.802 -10.139 7.120 1.00 0.00 O ATOM 352 CB VAL A 25 2.300 -10.439 3.837 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.277 -11.485 4.285 1.00 0.00 C ATOM 354 CG2 VAL A 25 1.926 -9.855 2.474 1.00 0.00 C ATOM 0 H VAL A 25 3.424 -8.289 3.352 1.00 0.00 H new ATOM 0 HA VAL A 25 1.449 -9.132 5.270 1.00 0.00 H new ATOM 0 HB VAL A 25 3.265 -10.936 3.735 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.190 -12.259 3.522 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.603 -11.935 5.223 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.308 -11.008 4.429 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.826 -10.662 1.748 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.980 -9.320 2.555 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.705 -9.166 2.147 1.00 0.00 H new ATOM 364 N LEU A 26 4.625 -9.655 5.871 1.00 0.00 N ATOM 365 CA LEU A 26 5.571 -10.017 6.913 1.00 0.00 C ATOM 366 C LEU A 26 5.533 -8.962 8.020 1.00 0.00 C ATOM 367 O LEU A 26 5.471 -9.298 9.202 1.00 0.00 O ATOM 368 CB LEU A 26 6.964 -10.235 6.319 1.00 0.00 C ATOM 369 CG LEU A 26 7.324 -11.679 5.964 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.675 -11.748 5.251 1.00 0.00 C ATOM 371 CD2 LEU A 26 7.283 -12.575 7.204 1.00 0.00 C ATOM 0 H LEU A 26 5.050 -9.333 5.002 1.00 0.00 H new ATOM 0 HA LEU A 26 5.291 -10.967 7.368 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.052 -9.628 5.418 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.702 -9.862 7.029 1.00 0.00 H new ATOM 0 HG LEU A 26 6.574 -12.057 5.269 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.907 -12.785 5.010 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.632 -11.163 4.332 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.451 -11.345 5.902 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.543 -13.596 6.924 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.997 -12.208 7.942 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.280 -12.560 7.631 1.00 0.00 H new ATOM 383 N ALA A 27 5.570 -7.706 7.598 1.00 0.00 N ATOM 384 CA ALA A 27 5.540 -6.600 8.539 1.00 0.00 C ATOM 385 C ALA A 27 4.403 -6.817 9.540 1.00 0.00 C ATOM 386 O ALA A 27 4.625 -6.804 10.750 1.00 0.00 O ATOM 387 CB ALA A 27 5.400 -5.282 7.774 1.00 0.00 C ATOM 0 H ALA A 27 5.620 -7.431 6.617 1.00 0.00 H new ATOM 0 HA ALA A 27 6.471 -6.552 9.104 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.377 -4.452 8.480 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.247 -5.161 7.099 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.475 -5.293 7.197 1.00 0.00 H new ATOM 393 N ALA A 28 3.210 -7.011 8.998 1.00 0.00 N ATOM 394 CA ALA A 28 2.038 -7.231 9.828 1.00 0.00 C ATOM 395 C ALA A 28 1.928 -8.720 10.164 1.00 0.00 C ATOM 396 O ALA A 28 2.247 -9.133 11.277 1.00 0.00 O ATOM 397 CB ALA A 28 0.796 -6.703 9.107 1.00 0.00 C ATOM 0 H ALA A 28 3.030 -7.020 7.994 1.00 0.00 H new ATOM 0 HA ALA A 28 2.126 -6.687 10.768 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.084 -6.868 9.729 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.912 -5.636 8.917 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.674 -7.229 8.160 1.00 0.00 H new ATOM 403 N GLY A 29 1.476 -9.484 9.180 1.00 0.00 N ATOM 404 CA GLY A 29 1.320 -10.917 9.358 1.00 0.00 C ATOM 405 C GLY A 29 -0.116 -11.354 9.058 1.00 0.00 C ATOM 406 O GLY A 29 -0.669 -12.201 9.758 1.00 0.00 O ATOM 0 H GLY A 29 1.213 -9.137 8.257 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.010 -11.446 8.700 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.581 -11.191 10.380 1.00 0.00 H new ATOM 410 N CYS A 30 -0.678 -10.755 8.019 1.00 0.00 N ATOM 411 CA CYS A 30 -2.038 -11.072 7.618 1.00 0.00 C ATOM 412 C CYS A 30 -1.995 -11.699 6.224 1.00 0.00 C ATOM 413 O CYS A 30 -0.919 -11.898 5.662 1.00 0.00 O ATOM 414 CB CYS A 30 -2.942 -9.838 7.662 1.00 0.00 C ATOM 415 SG CYS A 30 -3.999 -9.889 9.155 1.00 0.00 S ATOM 0 H CYS A 30 -0.216 -10.052 7.442 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.471 -11.784 8.321 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.335 -8.933 7.667 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.564 -9.800 6.767 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.883 -8.771 9.807 1.00 0.00 H new ATOM 421 N ALA A 31 -3.179 -11.993 5.705 1.00 0.00 N ATOM 422 CA ALA A 31 -3.290 -12.593 4.386 1.00 0.00 C ATOM 423 C ALA A 31 -2.545 -11.724 3.371 1.00 0.00 C ATOM 424 O ALA A 31 -2.322 -10.539 3.609 1.00 0.00 O ATOM 425 CB ALA A 31 -4.767 -12.773 4.030 1.00 0.00 C ATOM 0 H ALA A 31 -4.069 -11.827 6.174 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.830 -13.581 4.373 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.851 -13.223 3.041 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.242 -13.422 4.765 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.262 -11.802 4.030 1.00 0.00 H new ATOM 431 N ALA A 32 -2.182 -12.348 2.260 1.00 0.00 N ATOM 432 CA ALA A 32 -1.468 -11.647 1.207 1.00 0.00 C ATOM 433 C ALA A 32 -2.467 -10.859 0.356 1.00 0.00 C ATOM 434 O ALA A 32 -2.234 -9.693 0.040 1.00 0.00 O ATOM 435 CB ALA A 32 -0.662 -12.650 0.380 1.00 0.00 C ATOM 0 H ALA A 32 -2.369 -13.332 2.066 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.762 -10.934 1.632 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.127 -12.123 -0.410 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.053 -13.162 1.024 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.337 -13.381 -0.065 1.00 0.00 H new ATOM 441 N ASP A 33 -3.557 -11.527 0.010 1.00 0.00 N ATOM 442 CA ASP A 33 -4.592 -10.904 -0.797 1.00 0.00 C ATOM 443 C ASP A 33 -4.869 -9.496 -0.265 1.00 0.00 C ATOM 444 O ASP A 33 -5.049 -8.560 -1.042 1.00 0.00 O ATOM 445 CB ASP A 33 -5.897 -11.700 -0.731 1.00 0.00 C ATOM 446 CG ASP A 33 -6.719 -11.702 -2.020 1.00 0.00 C ATOM 447 OD1 ASP A 33 -7.492 -10.737 -2.202 1.00 0.00 O ATOM 448 OD2 ASP A 33 -6.557 -12.669 -2.795 1.00 0.00 O ATOM 0 H ASP A 33 -3.746 -12.494 0.274 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.241 -10.872 -1.829 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.663 -12.731 -0.466 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.511 -11.295 0.073 1.00 0.00 H new ATOM 453 N GLN A 34 -4.896 -9.392 1.055 1.00 0.00 N ATOM 454 CA GLN A 34 -5.149 -8.114 1.700 1.00 0.00 C ATOM 455 C GLN A 34 -4.102 -7.086 1.268 1.00 0.00 C ATOM 456 O GLN A 34 -4.447 -5.985 0.841 1.00 0.00 O ATOM 457 CB GLN A 34 -5.175 -8.264 3.222 1.00 0.00 C ATOM 458 CG GLN A 34 -6.498 -8.875 3.690 1.00 0.00 C ATOM 459 CD GLN A 34 -7.689 -8.065 3.173 1.00 0.00 C ATOM 460 OE1 GLN A 34 -7.615 -6.864 2.971 1.00 0.00 O ATOM 461 NE2 GLN A 34 -8.787 -8.788 2.972 1.00 0.00 N ATOM 0 H GLN A 34 -4.747 -10.171 1.696 1.00 0.00 H new ATOM 0 HA GLN A 34 -6.130 -7.758 1.386 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.346 -8.894 3.543 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -5.035 -7.289 3.690 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.573 -9.904 3.337 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.522 -8.909 4.779 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -8.780 -9.790 3.162 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.637 -8.340 2.628 1.00 0.00 H new ATOM 470 N ALA A 35 -2.843 -7.481 1.395 1.00 0.00 N ATOM 471 CA ALA A 35 -1.744 -6.607 1.023 1.00 0.00 C ATOM 472 C ALA A 35 -2.098 -5.870 -0.270 1.00 0.00 C ATOM 473 O ALA A 35 -2.261 -4.650 -0.268 1.00 0.00 O ATOM 474 CB ALA A 35 -0.460 -7.429 0.892 1.00 0.00 C ATOM 0 H ALA A 35 -2.560 -8.394 1.750 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.574 -5.856 1.794 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.365 -6.773 0.613 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.236 -7.908 1.845 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.593 -8.192 0.125 1.00 0.00 H new ATOM 480 N LYS A 36 -2.208 -6.640 -1.342 1.00 0.00 N ATOM 481 CA LYS A 36 -2.540 -6.076 -2.639 1.00 0.00 C ATOM 482 C LYS A 36 -3.639 -5.025 -2.466 1.00 0.00 C ATOM 483 O LYS A 36 -3.390 -3.830 -2.617 1.00 0.00 O ATOM 484 CB LYS A 36 -2.899 -7.184 -3.630 1.00 0.00 C ATOM 485 CG LYS A 36 -2.744 -6.701 -5.073 1.00 0.00 C ATOM 486 CD LYS A 36 -2.699 -7.882 -6.045 1.00 0.00 C ATOM 487 CE LYS A 36 -4.099 -8.452 -6.279 1.00 0.00 C ATOM 488 NZ LYS A 36 -4.557 -8.153 -7.655 1.00 0.00 N ATOM 0 H LYS A 36 -2.073 -7.651 -1.339 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.676 -5.568 -3.066 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.258 -8.049 -3.462 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.925 -7.510 -3.460 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.575 -6.044 -5.332 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.831 -6.113 -5.167 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.270 -7.561 -6.994 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.047 -8.660 -5.648 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.091 -9.530 -6.118 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.796 -8.027 -5.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -5.509 -8.547 -7.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.584 -7.123 -7.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.900 -8.579 -8.340 1.00 0.00 H new ATOM 502 N GLN A 37 -4.832 -5.510 -2.152 1.00 0.00 N ATOM 503 CA GLN A 37 -5.970 -4.628 -1.958 1.00 0.00 C ATOM 504 C GLN A 37 -5.571 -3.429 -1.095 1.00 0.00 C ATOM 505 O GLN A 37 -5.534 -2.298 -1.577 1.00 0.00 O ATOM 506 CB GLN A 37 -7.148 -5.381 -1.337 1.00 0.00 C ATOM 507 CG GLN A 37 -7.375 -6.721 -2.042 1.00 0.00 C ATOM 508 CD GLN A 37 -8.838 -6.881 -2.458 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.614 -5.939 -2.470 1.00 0.00 O ATOM 510 NE2 GLN A 37 -9.171 -8.123 -2.798 1.00 0.00 N ATOM 0 H GLN A 37 -5.035 -6.502 -2.027 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.289 -4.260 -2.933 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.958 -5.551 -0.277 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.050 -4.773 -1.405 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.734 -6.786 -2.921 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.091 -7.538 -1.379 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.472 -8.865 -2.766 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -10.125 -8.333 -3.091 1.00 0.00 H new ATOM 519 N LEU A 38 -5.283 -3.717 0.166 1.00 0.00 N ATOM 520 CA LEU A 38 -4.889 -2.676 1.100 1.00 0.00 C ATOM 521 C LEU A 38 -3.953 -1.692 0.395 1.00 0.00 C ATOM 522 O LEU A 38 -4.308 -0.533 0.188 1.00 0.00 O ATOM 523 CB LEU A 38 -4.292 -3.292 2.367 1.00 0.00 C ATOM 524 CG LEU A 38 -5.245 -3.438 3.555 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.448 -4.310 3.189 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.508 -3.967 4.787 1.00 0.00 C ATOM 0 H LEU A 38 -5.315 -4.656 0.563 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.760 -2.109 1.428 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.900 -4.278 2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.445 -2.682 2.679 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.629 -2.450 3.809 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.109 -4.398 4.051 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.990 -3.853 2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.103 -5.301 2.894 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.208 -4.061 5.617 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.078 -4.943 4.562 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.712 -3.274 5.061 1.00 0.00 H new ATOM 538 N LEU A 39 -2.776 -2.191 0.046 1.00 0.00 N ATOM 539 CA LEU A 39 -1.787 -1.370 -0.631 1.00 0.00 C ATOM 540 C LEU A 39 -2.466 -0.581 -1.752 1.00 0.00 C ATOM 541 O LEU A 39 -2.556 0.644 -1.688 1.00 0.00 O ATOM 542 CB LEU A 39 -0.613 -2.228 -1.107 1.00 0.00 C ATOM 543 CG LEU A 39 0.543 -2.392 -0.117 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.488 -3.512 -0.559 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.280 -1.068 0.089 1.00 0.00 C ATOM 0 H LEU A 39 -2.485 -3.153 0.219 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.360 -0.642 0.059 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.992 -3.218 -1.360 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.220 -1.793 -2.026 1.00 0.00 H new ATOM 0 HG LEU A 39 0.128 -2.683 0.848 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.300 -3.608 0.161 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.938 -4.452 -0.613 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.899 -3.275 -1.540 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.096 -1.212 0.797 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.682 -0.723 -0.864 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.587 -0.323 0.481 1.00 0.00 H new ATOM 557 N GLN A 40 -2.926 -1.316 -2.754 1.00 0.00 N ATOM 558 CA GLN A 40 -3.594 -0.700 -3.888 1.00 0.00 C ATOM 559 C GLN A 40 -4.562 0.384 -3.410 1.00 0.00 C ATOM 560 O GLN A 40 -4.383 1.561 -3.721 1.00 0.00 O ATOM 561 CB GLN A 40 -4.321 -1.750 -4.732 1.00 0.00 C ATOM 562 CG GLN A 40 -4.034 -1.550 -6.221 1.00 0.00 C ATOM 563 CD GLN A 40 -5.173 -2.107 -7.079 1.00 0.00 C ATOM 564 OE1 GLN A 40 -6.091 -2.749 -6.596 1.00 0.00 O ATOM 565 NE2 GLN A 40 -5.062 -1.826 -8.374 1.00 0.00 N ATOM 0 H GLN A 40 -2.849 -2.332 -2.804 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.839 -0.232 -4.519 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.006 -2.748 -4.428 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.394 -1.686 -4.553 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.902 -0.488 -6.430 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.100 -2.045 -6.485 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.267 -1.283 -8.712 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.772 -2.153 -9.030 1.00 0.00 H new ATOM 574 N ALA A 41 -5.565 -0.051 -2.661 1.00 0.00 N ATOM 575 CA ALA A 41 -6.560 0.869 -2.136 1.00 0.00 C ATOM 576 C ALA A 41 -5.855 2.033 -1.437 1.00 0.00 C ATOM 577 O ALA A 41 -6.411 3.124 -1.328 1.00 0.00 O ATOM 578 CB ALA A 41 -7.508 0.115 -1.202 1.00 0.00 C ATOM 0 H ALA A 41 -5.710 -1.028 -2.405 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.161 1.287 -2.944 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.255 0.804 -0.808 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.006 -0.682 -1.755 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.940 -0.315 -0.377 1.00 0.00 H new ATOM 584 N ALA A 42 -4.641 1.760 -0.982 1.00 0.00 N ATOM 585 CA ALA A 42 -3.854 2.771 -0.297 1.00 0.00 C ATOM 586 C ALA A 42 -2.827 3.357 -1.268 1.00 0.00 C ATOM 587 O ALA A 42 -1.735 3.748 -0.860 1.00 0.00 O ATOM 588 CB ALA A 42 -3.200 2.156 0.942 1.00 0.00 C ATOM 0 H ALA A 42 -4.183 0.853 -1.074 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.491 3.588 0.042 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.609 2.914 1.456 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.973 1.781 1.613 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.551 1.334 0.641 1.00 0.00 H new ATOM 594 N HIS A 43 -3.214 3.399 -2.534 1.00 0.00 N ATOM 595 CA HIS A 43 -2.341 3.931 -3.566 1.00 0.00 C ATOM 596 C HIS A 43 -0.961 3.279 -3.457 1.00 0.00 C ATOM 597 O HIS A 43 0.031 3.835 -3.925 1.00 0.00 O ATOM 598 CB HIS A 43 -2.283 5.458 -3.495 1.00 0.00 C ATOM 599 CG HIS A 43 -3.614 6.111 -3.207 1.00 0.00 C ATOM 600 ND1 HIS A 43 -4.340 6.184 -2.055 1.00 0.00 N flip ATOM 601 CD2 HIS A 43 -4.342 6.786 -4.172 1.00 0.00 C flip ATOM 602 CE1 HIS A 43 -5.450 6.867 -2.302 1.00 0.00 C flip ATOM 603 NE2 HIS A 43 -5.454 7.241 -3.614 1.00 0.00 N flip ATOM 0 H HIS A 43 -4.121 3.073 -2.869 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.743 3.687 -4.549 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.572 5.749 -2.721 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.899 5.841 -4.441 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -4.053 6.919 -5.204 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -6.224 7.090 -1.582 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -6.185 7.777 -4.083 1.00 0.00 H new ATOM 611 N TRP A 44 -0.942 2.109 -2.836 1.00 0.00 N ATOM 612 CA TRP A 44 0.299 1.375 -2.659 1.00 0.00 C ATOM 613 C TRP A 44 1.165 2.145 -1.659 1.00 0.00 C ATOM 614 O TRP A 44 2.385 2.199 -1.803 1.00 0.00 O ATOM 615 CB TRP A 44 0.997 1.146 -4.001 1.00 0.00 C ATOM 616 CG TRP A 44 0.166 0.345 -5.006 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.828 0.784 -5.791 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.297 -1.061 -5.303 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.344 -0.232 -6.569 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.638 -1.390 -6.263 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.178 -2.024 -4.778 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.783 -2.682 -6.782 1.00 0.00 C ATOM 623 CZ3 TRP A 44 1.020 -3.310 -5.307 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.084 -3.657 -6.273 1.00 0.00 C ATOM 0 H TRP A 44 -1.767 1.651 -2.449 1.00 0.00 H new ATOM 0 HA TRP A 44 0.105 0.380 -2.258 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.246 2.113 -4.439 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.938 0.624 -3.825 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.181 1.805 -5.812 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.104 -0.149 -7.244 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.917 -1.790 -4.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.523 -2.914 -7.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.672 -4.088 -4.938 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.025 -4.675 -6.630 1.00 0.00 H new ATOM 635 N GLN A 45 0.499 2.721 -0.669 1.00 0.00 N ATOM 636 CA GLN A 45 1.192 3.485 0.354 1.00 0.00 C ATOM 637 C GLN A 45 1.490 2.600 1.566 1.00 0.00 C ATOM 638 O GLN A 45 0.847 2.730 2.607 1.00 0.00 O ATOM 639 CB GLN A 45 0.382 4.718 0.760 1.00 0.00 C ATOM 640 CG GLN A 45 0.158 5.645 -0.436 1.00 0.00 C ATOM 641 CD GLN A 45 -1.020 6.588 -0.185 1.00 0.00 C ATOM 642 OE1 GLN A 45 -0.916 7.798 -0.303 1.00 0.00 O ATOM 643 NE2 GLN A 45 -2.143 5.969 0.167 1.00 0.00 N ATOM 0 H GLN A 45 -0.513 2.674 -0.554 1.00 0.00 H new ATOM 0 HA GLN A 45 2.139 3.833 -0.058 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.579 4.407 1.169 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.905 5.257 1.550 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.060 6.227 -0.624 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -0.031 5.051 -1.331 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -2.161 4.952 0.247 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -2.986 6.511 0.357 1.00 0.00 H new ATOM 652 N PHE A 46 2.466 1.721 1.392 1.00 0.00 N ATOM 653 CA PHE A 46 2.857 0.816 2.459 1.00 0.00 C ATOM 654 C PHE A 46 2.714 1.486 3.827 1.00 0.00 C ATOM 655 O PHE A 46 1.973 1.005 4.683 1.00 0.00 O ATOM 656 CB PHE A 46 4.328 0.462 2.229 1.00 0.00 C ATOM 657 CG PHE A 46 4.759 -0.856 2.874 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.471 -1.100 4.181 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.430 -1.785 2.141 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.872 -2.324 4.779 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.830 -3.009 2.739 1.00 0.00 C ATOM 662 CZ PHE A 46 5.542 -3.252 4.046 1.00 0.00 C ATOM 0 H PHE A 46 2.998 1.616 0.528 1.00 0.00 H new ATOM 0 HA PHE A 46 2.219 -0.068 2.449 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.515 0.408 1.156 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.950 1.267 2.621 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.938 -0.363 4.763 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.659 -1.591 1.103 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.644 -2.518 5.817 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.362 -3.746 2.157 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.846 -4.183 4.502 1.00 0.00 H new ATOM 672 N GLU A 47 3.434 2.586 3.989 1.00 0.00 N ATOM 673 CA GLU A 47 3.396 3.327 5.239 1.00 0.00 C ATOM 674 C GLU A 47 1.952 3.491 5.716 1.00 0.00 C ATOM 675 O GLU A 47 1.559 2.912 6.727 1.00 0.00 O ATOM 676 CB GLU A 47 4.082 4.687 5.090 1.00 0.00 C ATOM 677 CG GLU A 47 5.604 4.532 5.046 1.00 0.00 C ATOM 678 CD GLU A 47 6.229 4.871 6.400 1.00 0.00 C ATOM 679 OE1 GLU A 47 6.116 4.019 7.308 1.00 0.00 O ATOM 680 OE2 GLU A 47 6.807 5.975 6.497 1.00 0.00 O ATOM 0 H GLU A 47 4.047 2.982 3.276 1.00 0.00 H new ATOM 0 HA GLU A 47 3.944 2.760 5.992 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.736 5.175 4.179 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.803 5.332 5.923 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.861 3.510 4.769 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.017 5.185 4.277 1.00 0.00 H new ATOM 687 N THR A 48 1.200 4.283 4.964 1.00 0.00 N ATOM 688 CA THR A 48 -0.192 4.530 5.297 1.00 0.00 C ATOM 689 C THR A 48 -0.957 3.209 5.405 1.00 0.00 C ATOM 690 O THR A 48 -1.477 2.874 6.468 1.00 0.00 O ATOM 691 CB THR A 48 -0.768 5.482 4.247 1.00 0.00 C ATOM 692 OG1 THR A 48 -0.149 6.733 4.536 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.260 5.748 4.453 1.00 0.00 C ATOM 0 H THR A 48 1.529 4.761 4.126 1.00 0.00 H new ATOM 0 HA THR A 48 -0.287 5.005 6.273 1.00 0.00 H new ATOM 0 HB THR A 48 -0.608 5.065 3.253 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.465 7.409 3.901 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.618 6.429 3.681 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.809 4.808 4.391 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.418 6.196 5.434 1.00 0.00 H new ATOM 701 N ALA A 49 -1.002 2.496 4.289 1.00 0.00 N ATOM 702 CA ALA A 49 -1.695 1.219 4.245 1.00 0.00 C ATOM 703 C ALA A 49 -1.408 0.443 5.531 1.00 0.00 C ATOM 704 O ALA A 49 -2.332 0.029 6.230 1.00 0.00 O ATOM 705 CB ALA A 49 -1.269 0.451 2.992 1.00 0.00 C ATOM 0 H ALA A 49 -0.570 2.778 3.409 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.773 1.369 4.185 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.788 -0.507 2.958 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.522 1.032 2.105 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.193 0.280 3.019 1.00 0.00 H new ATOM 711 N LEU A 50 -0.124 0.269 5.806 1.00 0.00 N ATOM 712 CA LEU A 50 0.296 -0.450 6.997 1.00 0.00 C ATOM 713 C LEU A 50 -0.285 0.237 8.234 1.00 0.00 C ATOM 714 O LEU A 50 -0.902 -0.413 9.077 1.00 0.00 O ATOM 715 CB LEU A 50 1.819 -0.589 7.029 1.00 0.00 C ATOM 716 CG LEU A 50 2.371 -1.724 7.895 1.00 0.00 C ATOM 717 CD1 LEU A 50 1.993 -3.088 7.316 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.883 -1.582 8.086 1.00 0.00 C ATOM 0 H LEU A 50 0.640 0.614 5.224 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.094 -1.468 6.985 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.172 -0.733 6.008 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.242 0.351 7.383 1.00 0.00 H new ATOM 0 HG LEU A 50 1.913 -1.655 8.882 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.397 -3.877 7.950 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.907 -3.177 7.274 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.404 -3.183 6.311 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.250 -2.401 8.705 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.377 -1.612 7.115 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.100 -0.632 8.575 1.00 0.00 H new ATOM 730 N SER A 51 -0.068 1.542 8.304 1.00 0.00 N ATOM 731 CA SER A 51 -0.563 2.324 9.424 1.00 0.00 C ATOM 732 C SER A 51 -2.040 2.008 9.671 1.00 0.00 C ATOM 733 O SER A 51 -2.425 1.657 10.785 1.00 0.00 O ATOM 734 CB SER A 51 -0.375 3.822 9.176 1.00 0.00 C ATOM 735 OG SER A 51 0.159 4.489 10.317 1.00 0.00 O ATOM 0 H SER A 51 0.444 2.078 7.603 1.00 0.00 H new ATOM 0 HA SER A 51 0.013 2.055 10.310 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.291 3.968 8.326 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.333 4.269 8.910 1.00 0.00 H new ATOM 0 HG SER A 51 0.266 5.443 10.118 1.00 0.00 H new ATOM 741 N THR A 52 -2.826 2.145 8.613 1.00 0.00 N ATOM 742 CA THR A 52 -4.252 1.878 8.701 1.00 0.00 C ATOM 743 C THR A 52 -4.498 0.446 9.180 1.00 0.00 C ATOM 744 O THR A 52 -5.000 0.234 10.283 1.00 0.00 O ATOM 745 CB THR A 52 -4.874 2.178 7.336 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.753 3.592 7.202 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.383 1.929 7.313 1.00 0.00 C ATOM 0 H THR A 52 -2.503 2.437 7.691 1.00 0.00 H new ATOM 0 HA THR A 52 -4.730 2.521 9.440 1.00 0.00 H new ATOM 0 HB THR A 52 -4.393 1.563 6.575 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.131 3.873 6.342 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.774 2.157 6.322 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.583 0.884 7.550 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.868 2.568 8.051 1.00 0.00 H new ATOM 755 N PHE A 53 -4.134 -0.500 8.327 1.00 0.00 N ATOM 756 CA PHE A 53 -4.309 -1.906 8.649 1.00 0.00 C ATOM 757 C PHE A 53 -4.026 -2.169 10.129 1.00 0.00 C ATOM 758 O PHE A 53 -4.704 -2.978 10.760 1.00 0.00 O ATOM 759 CB PHE A 53 -3.302 -2.688 7.803 1.00 0.00 C ATOM 760 CG PHE A 53 -2.979 -4.080 8.348 1.00 0.00 C ATOM 761 CD1 PHE A 53 -2.154 -4.215 9.420 1.00 0.00 C ATOM 762 CD2 PHE A 53 -3.517 -5.182 7.761 1.00 0.00 C ATOM 763 CE1 PHE A 53 -1.854 -5.508 9.927 1.00 0.00 C ATOM 764 CE2 PHE A 53 -3.218 -6.474 8.267 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.392 -6.610 9.340 1.00 0.00 C ATOM 0 H PHE A 53 -3.719 -0.320 7.413 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.336 -2.209 8.443 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.693 -2.787 6.791 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.378 -2.113 7.733 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.727 -3.340 9.886 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.172 -5.074 6.909 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.199 -5.615 10.779 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -3.646 -7.349 7.801 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.164 -7.593 9.725 1.00 0.00 H new ATOM 775 N PHE A 54 -3.023 -1.470 10.640 1.00 0.00 N ATOM 776 CA PHE A 54 -2.642 -1.618 12.034 1.00 0.00 C ATOM 777 C PHE A 54 -3.655 -0.935 12.955 1.00 0.00 C ATOM 778 O PHE A 54 -4.094 -1.520 13.944 1.00 0.00 O ATOM 779 CB PHE A 54 -1.281 -0.938 12.200 1.00 0.00 C ATOM 780 CG PHE A 54 -0.098 -1.908 12.205 1.00 0.00 C ATOM 781 CD1 PHE A 54 0.036 -2.813 13.212 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.820 -1.866 11.202 1.00 0.00 C ATOM 783 CE1 PHE A 54 1.134 -3.713 13.216 1.00 0.00 C ATOM 784 CE2 PHE A 54 1.918 -2.767 11.206 1.00 0.00 C ATOM 785 CZ PHE A 54 2.052 -3.671 12.213 1.00 0.00 C ATOM 0 H PHE A 54 -2.463 -0.800 10.113 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.605 -2.675 12.299 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.145 -0.219 11.392 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.279 -0.374 13.133 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.693 -2.847 14.008 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.714 -1.148 10.403 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.240 -4.431 14.016 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.646 -2.734 10.409 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.887 -4.356 12.216 1.00 0.00 H new ATOM 795 N GLN A 55 -3.998 0.294 12.597 1.00 0.00 N ATOM 796 CA GLN A 55 -4.951 1.063 13.379 1.00 0.00 C ATOM 797 C GLN A 55 -6.218 0.242 13.628 1.00 0.00 C ATOM 798 O GLN A 55 -6.966 0.517 14.565 1.00 0.00 O ATOM 799 CB GLN A 55 -5.284 2.388 12.689 1.00 0.00 C ATOM 800 CG GLN A 55 -4.118 3.373 12.803 1.00 0.00 C ATOM 801 CD GLN A 55 -4.623 4.789 13.086 1.00 0.00 C ATOM 802 OE1 GLN A 55 -5.282 5.415 12.273 1.00 0.00 O ATOM 803 NE2 GLN A 55 -4.277 5.257 14.282 1.00 0.00 N ATOM 0 H GLN A 55 -3.633 0.776 11.776 1.00 0.00 H new ATOM 0 HA GLN A 55 -4.497 1.296 14.342 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -5.511 2.208 11.638 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.177 2.822 13.139 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -3.446 3.056 13.601 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -3.540 3.367 11.879 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -3.724 4.680 14.915 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.565 6.193 14.566 1.00 0.00 H new ATOM 812 N GLU A 56 -6.419 -0.750 12.773 1.00 0.00 N ATOM 813 CA GLU A 56 -7.583 -1.613 12.889 1.00 0.00 C ATOM 814 C GLU A 56 -7.608 -2.288 14.263 1.00 0.00 C ATOM 815 O GLU A 56 -8.524 -2.060 15.053 1.00 0.00 O ATOM 816 CB GLU A 56 -7.608 -2.653 11.767 1.00 0.00 C ATOM 817 CG GLU A 56 -7.804 -1.985 10.405 1.00 0.00 C ATOM 818 CD GLU A 56 -8.526 -2.922 9.434 1.00 0.00 C ATOM 819 OE1 GLU A 56 -7.895 -3.926 9.040 1.00 0.00 O ATOM 820 OE2 GLU A 56 -9.692 -2.611 9.107 1.00 0.00 O ATOM 0 H GLU A 56 -5.796 -0.976 11.997 1.00 0.00 H new ATOM 0 HA GLU A 56 -8.478 -0.999 12.791 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.675 -3.217 11.768 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -8.413 -3.366 11.945 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -8.379 -1.067 10.526 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -6.836 -1.703 9.992 1.00 0.00 H new ATOM 827 N THR A 57 -6.593 -3.104 14.505 1.00 0.00 N ATOM 828 CA THR A 57 -6.488 -3.812 15.769 1.00 0.00 C ATOM 829 C THR A 57 -7.868 -4.281 16.234 1.00 0.00 C ATOM 830 O THR A 57 -8.194 -4.185 17.416 1.00 0.00 O ATOM 831 CB THR A 57 -5.789 -2.891 16.771 1.00 0.00 C ATOM 832 OG1 THR A 57 -5.588 -3.714 17.917 1.00 0.00 O ATOM 833 CG2 THR A 57 -6.703 -1.771 17.272 1.00 0.00 C ATOM 0 H THR A 57 -5.836 -3.291 13.847 1.00 0.00 H new ATOM 0 HA THR A 57 -5.890 -4.717 15.666 1.00 0.00 H new ATOM 0 HB THR A 57 -4.903 -2.457 16.308 1.00 0.00 H new ATOM 0 HG1 THR A 57 -6.441 -4.117 18.184 1.00 0.00 H new ATOM 0 HG21 THR A 57 -6.159 -1.146 17.980 1.00 0.00 H new ATOM 0 HG22 THR A 57 -7.029 -1.163 16.428 1.00 0.00 H new ATOM 0 HG23 THR A 57 -7.573 -2.205 17.765 1.00 0.00 H new ATOM 841 N ASN A 58 -8.642 -4.777 15.280 1.00 0.00 N ATOM 842 CA ASN A 58 -9.980 -5.260 15.577 1.00 0.00 C ATOM 843 C ASN A 58 -9.905 -6.295 16.702 1.00 0.00 C ATOM 844 O ASN A 58 -9.603 -7.462 16.457 1.00 0.00 O ATOM 845 CB ASN A 58 -10.606 -5.935 14.355 1.00 0.00 C ATOM 846 CG ASN A 58 -12.083 -5.561 14.220 1.00 0.00 C ATOM 847 OD1 ASN A 58 -12.498 -4.892 13.287 1.00 0.00 O ATOM 848 ND2 ASN A 58 -12.852 -6.028 15.199 1.00 0.00 N ATOM 0 H ASN A 58 -8.368 -4.855 14.301 1.00 0.00 H new ATOM 0 HA ASN A 58 -10.590 -4.405 15.869 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -10.068 -5.637 13.455 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -10.507 -7.017 14.442 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -13.853 -5.832 15.199 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -12.441 -6.582 15.950 1.00 0.00 H new ATOM 855 N ILE A 59 -10.186 -5.830 17.910 1.00 0.00 N ATOM 856 CA ILE A 59 -10.154 -6.700 19.073 1.00 0.00 C ATOM 857 C ILE A 59 -11.464 -7.486 19.152 1.00 0.00 C ATOM 858 O ILE A 59 -12.482 -7.060 18.609 1.00 0.00 O ATOM 859 CB ILE A 59 -9.843 -5.896 20.337 1.00 0.00 C ATOM 860 CG1 ILE A 59 -11.119 -5.302 20.937 1.00 0.00 C ATOM 861 CG2 ILE A 59 -8.788 -4.824 20.058 1.00 0.00 C ATOM 862 CD1 ILE A 59 -11.811 -4.369 19.941 1.00 0.00 C ATOM 0 H ILE A 59 -10.437 -4.862 18.109 1.00 0.00 H new ATOM 0 HA ILE A 59 -9.348 -7.429 18.981 1.00 0.00 H new ATOM 0 HB ILE A 59 -9.424 -6.575 21.080 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -11.799 -6.105 21.222 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -10.876 -4.753 21.847 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.585 -4.267 20.972 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.870 -5.298 19.711 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.156 -4.142 19.292 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -12.715 -3.961 20.393 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -11.137 -3.554 19.677 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -12.075 -4.927 19.043 1.00 0.00 H new ATOM 874 N PRO A 60 -11.395 -8.651 19.851 1.00 0.00 N ATOM 875 CA PRO A 60 -12.563 -9.500 20.008 1.00 0.00 C ATOM 876 C PRO A 60 -13.540 -8.907 21.026 1.00 0.00 C ATOM 877 O PRO A 60 -13.171 -8.032 21.808 1.00 0.00 O ATOM 878 CB PRO A 60 -12.013 -10.852 20.432 1.00 0.00 C ATOM 879 CG PRO A 60 -10.607 -10.588 20.945 1.00 0.00 C ATOM 880 CD PRO A 60 -10.207 -9.188 20.508 1.00 0.00 C ATOM 0 HA PRO A 60 -13.143 -9.591 19.089 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -12.634 -11.300 21.208 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -11.998 -11.548 19.593 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -10.575 -10.673 22.031 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -9.910 -11.326 20.547 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -9.915 -8.575 21.361 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -9.356 -9.214 19.828 1.00 0.00 H new ATOM 888 N ASN A 61 -14.766 -9.407 20.983 1.00 0.00 N ATOM 889 CA ASN A 61 -15.798 -8.938 21.892 1.00 0.00 C ATOM 890 C ASN A 61 -15.906 -9.902 23.075 1.00 0.00 C ATOM 891 O ASN A 61 -16.661 -10.871 23.024 1.00 0.00 O ATOM 892 CB ASN A 61 -17.160 -8.886 21.198 1.00 0.00 C ATOM 893 CG ASN A 61 -17.951 -7.651 21.635 1.00 0.00 C ATOM 894 OD1 ASN A 61 -17.400 -6.640 22.039 1.00 0.00 O ATOM 895 ND2 ASN A 61 -19.270 -7.789 21.532 1.00 0.00 N ATOM 0 H ASN A 61 -15.068 -10.132 20.333 1.00 0.00 H new ATOM 0 HA ASN A 61 -15.525 -7.937 22.225 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -17.021 -8.870 20.117 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -17.727 -9.787 21.433 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -19.886 -7.021 21.799 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -19.666 -8.663 21.186 1.00 0.00 H new ATOM 902 N SER A 62 -15.141 -9.601 24.114 1.00 0.00 N ATOM 903 CA SER A 62 -15.141 -10.429 25.308 1.00 0.00 C ATOM 904 C SER A 62 -14.633 -9.622 26.505 1.00 0.00 C ATOM 905 O SER A 62 -15.332 -9.486 27.508 1.00 0.00 O ATOM 906 CB SER A 62 -14.285 -11.682 25.111 1.00 0.00 C ATOM 907 OG SER A 62 -14.426 -12.600 26.191 1.00 0.00 O ATOM 0 H SER A 62 -14.517 -8.795 24.154 1.00 0.00 H new ATOM 0 HA SER A 62 -16.165 -10.749 25.501 1.00 0.00 H new ATOM 0 HB2 SER A 62 -14.568 -12.172 24.179 1.00 0.00 H new ATOM 0 HB3 SER A 62 -13.238 -11.394 25.014 1.00 0.00 H new ATOM 0 HG SER A 62 -13.865 -13.387 26.027 1.00 0.00 H new ATOM 913 N HIS A 63 -13.421 -9.107 26.359 1.00 0.00 N ATOM 914 CA HIS A 63 -12.811 -8.317 27.415 1.00 0.00 C ATOM 915 C HIS A 63 -13.379 -6.897 27.386 1.00 0.00 C ATOM 916 O HIS A 63 -14.033 -6.466 28.335 1.00 0.00 O ATOM 917 CB HIS A 63 -11.286 -8.348 27.305 1.00 0.00 C ATOM 918 CG HIS A 63 -10.571 -7.832 28.531 1.00 0.00 C ATOM 919 ND1 HIS A 63 -9.282 -7.330 28.492 1.00 0.00 N ATOM 920 CD2 HIS A 63 -10.979 -7.746 29.830 1.00 0.00 C ATOM 921 CE1 HIS A 63 -8.939 -6.962 29.717 1.00 0.00 C ATOM 922 NE2 HIS A 63 -9.992 -7.221 30.545 1.00 0.00 N ATOM 0 H HIS A 63 -12.845 -9.221 25.525 1.00 0.00 H new ATOM 0 HA HIS A 63 -13.056 -8.749 28.385 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -10.966 -9.373 27.115 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -10.982 -7.754 26.443 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -11.942 -8.053 30.212 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -7.992 -6.532 30.009 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -10.017 -7.041 31.549 1.00 0.00 H new ATOM 930 N HIS A 64 -13.109 -6.208 26.287 1.00 0.00 N ATOM 931 CA HIS A 64 -13.584 -4.845 26.122 1.00 0.00 C ATOM 932 C HIS A 64 -13.168 -4.006 27.332 1.00 0.00 C ATOM 933 O HIS A 64 -13.975 -3.758 28.227 1.00 0.00 O ATOM 934 CB HIS A 64 -15.094 -4.822 25.876 1.00 0.00 C ATOM 935 CG HIS A 64 -15.765 -3.533 26.288 1.00 0.00 C ATOM 936 ND1 HIS A 64 -15.277 -2.288 25.932 1.00 0.00 N ATOM 937 CD2 HIS A 64 -16.889 -3.310 27.027 1.00 0.00 C ATOM 938 CE1 HIS A 64 -16.079 -1.364 26.441 1.00 0.00 C ATOM 939 NE2 HIS A 64 -17.077 -1.999 27.119 1.00 0.00 N ATOM 0 H HIS A 64 -12.567 -6.569 25.502 1.00 0.00 H new ATOM 0 HA HIS A 64 -13.124 -4.400 25.240 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -15.282 -4.994 24.816 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -15.553 -5.648 26.419 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -17.519 -4.071 27.463 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -15.963 -0.295 26.337 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -17.842 -1.542 27.615 1.00 0.00 H new ATOM 947 N HIS A 65 -11.910 -3.592 27.321 1.00 0.00 N ATOM 948 CA HIS A 65 -11.377 -2.786 28.406 1.00 0.00 C ATOM 949 C HIS A 65 -10.513 -1.661 27.833 1.00 0.00 C ATOM 950 O HIS A 65 -9.852 -1.840 26.811 1.00 0.00 O ATOM 951 CB HIS A 65 -10.624 -3.659 29.411 1.00 0.00 C ATOM 952 CG HIS A 65 -10.514 -3.053 30.790 1.00 0.00 C ATOM 953 ND1 HIS A 65 -9.322 -2.996 31.491 1.00 0.00 N ATOM 954 CD2 HIS A 65 -11.459 -2.479 31.589 1.00 0.00 C ATOM 955 CE1 HIS A 65 -9.551 -2.412 32.658 1.00 0.00 C ATOM 956 NE2 HIS A 65 -10.876 -2.093 32.717 1.00 0.00 N ATOM 0 H HIS A 65 -11.244 -3.800 26.577 1.00 0.00 H new ATOM 0 HA HIS A 65 -12.196 -2.323 28.957 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -11.127 -4.623 29.488 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.621 -3.852 29.029 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -12.504 -2.359 31.345 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -8.817 -2.222 33.427 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -11.342 -1.633 33.499 1.00 0.00 H new ATOM 964 N HIS A 66 -10.545 -0.527 28.517 1.00 0.00 N ATOM 965 CA HIS A 66 -9.773 0.627 28.090 1.00 0.00 C ATOM 966 C HIS A 66 -8.397 0.601 28.758 1.00 0.00 C ATOM 967 O HIS A 66 -7.498 1.343 28.367 1.00 0.00 O ATOM 968 CB HIS A 66 -10.538 1.924 28.360 1.00 0.00 C ATOM 969 CG HIS A 66 -10.837 2.168 29.820 1.00 0.00 C ATOM 970 ND1 HIS A 66 -10.029 2.102 30.918 1.00 0.00 N flip ATOM 971 CD2 HIS A 66 -12.093 2.524 30.280 1.00 0.00 C flip ATOM 972 CE1 HIS A 66 -10.753 2.403 31.989 1.00 0.00 C flip ATOM 973 NE2 HIS A 66 -12.032 2.664 31.596 1.00 0.00 N flip ATOM 0 H HIS A 66 -11.094 -0.383 29.365 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.616 0.584 27.012 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.959 2.763 27.973 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -11.477 1.902 27.806 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -12.973 2.664 29.670 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -10.389 2.436 33.005 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -12.806 2.922 32.208 1.00 0.00 H new TER 981 HIS A 66