USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=15 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 : no HD1:sc= 0 X(o=-1.8,f=-2.2) USER MOD Set 1.2: A 45 GLN : amide:sc= -1.78 X(o=-1.8,f=-2) USER MOD Single : A 1 GLY N :NH3+ 141:sc= 0.0698 (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 180:sc= 0 USER MOD Single : A 8 MET CE :methyl -160:sc= -0.0557 (180deg=-0.845) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0163 X(o=-0.016,f=-0.0022) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HE2:sc= -10.2! C(o=-10!,f=-12!) USER MOD Single : A 18 GLN : amide:sc=-0.00544 X(o=-0.0054,f=0) USER MOD Single : A 20 MET CE :methyl 162:sc= -4.18 (180deg=-6.68!) USER MOD Single : A 22 ASN : amide:sc= -0.0035 K(o=-0.0035,f=-1.3) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.0086) USER MOD Single : A 30 CYS SG : rot 140:sc= 0.766 USER MOD Single : A 34 GLN : amide:sc= -0.346 K(o=-0.35,f=-2.8!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.0147 X(o=-0.015,f=-0.015) USER MOD Single : A 40 GLN : amide:sc= -0.0202 K(o=-0.02,f=-0.69) 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 X(o=0,f=0) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= -0.145 K(o=-0.15,f=-2.1!) USER MOD Single : A 61 ASN : amide:sc= -0.23 K(o=-0.23,f=-4.9!) USER MOD Single : A 62 SER OG : rot 39:sc= 0.0535 USER MOD Single : A 63 HIS : no HD1:sc= -0.129 X(o=-0.13,f=-0.0091) USER MOD Single : A 64 HIS : no HD1:sc= -0.0826 X(o=-0.083,f=-0.23) USER MOD Single : A 65 HIS : no HD1:sc= -0.0268 X(o=-0.027,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 14.932 -21.332 -16.108 1.00 0.00 N ATOM 2 CA GLY A 1 15.954 -20.857 -17.025 1.00 0.00 C ATOM 3 C GLY A 1 16.903 -19.879 -16.329 1.00 0.00 C ATOM 4 O GLY A 1 16.539 -19.259 -15.332 1.00 0.00 O ATOM 0 H1 GLY A 1 14.022 -21.401 -16.608 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.200 -22.269 -15.745 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.841 -20.666 -15.314 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.520 -21.703 -17.415 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.484 -20.368 -17.878 1.00 0.00 H new ATOM 8 N SER A 2 18.102 -19.773 -16.883 1.00 0.00 N ATOM 9 CA SER A 2 19.106 -18.881 -16.328 1.00 0.00 C ATOM 10 C SER A 2 18.589 -17.441 -16.336 1.00 0.00 C ATOM 11 O SER A 2 17.581 -17.143 -16.975 1.00 0.00 O ATOM 12 CB SER A 2 20.419 -18.978 -17.108 1.00 0.00 C ATOM 13 OG SER A 2 21.023 -20.263 -16.980 1.00 0.00 O ATOM 0 H SER A 2 18.401 -20.290 -17.710 1.00 0.00 H new ATOM 0 HA SER A 2 19.302 -19.184 -15.299 1.00 0.00 H new ATOM 0 HB2 SER A 2 20.231 -18.769 -18.161 1.00 0.00 H new ATOM 0 HB3 SER A 2 21.110 -18.215 -16.750 1.00 0.00 H new ATOM 0 HG SER A 2 21.857 -20.285 -17.493 1.00 0.00 H new ATOM 19 N SER A 3 19.303 -16.586 -15.618 1.00 0.00 N ATOM 20 CA SER A 3 18.929 -15.185 -15.535 1.00 0.00 C ATOM 21 C SER A 3 20.123 -14.302 -15.901 1.00 0.00 C ATOM 22 O SER A 3 21.269 -14.747 -15.847 1.00 0.00 O ATOM 23 CB SER A 3 18.419 -14.834 -14.135 1.00 0.00 C ATOM 24 OG SER A 3 17.698 -13.605 -14.123 1.00 0.00 O ATOM 0 H SER A 3 20.138 -16.837 -15.089 1.00 0.00 H new ATOM 0 HA SER A 3 18.121 -15.004 -16.244 1.00 0.00 H new ATOM 0 HB2 SER A 3 17.776 -15.635 -13.772 1.00 0.00 H new ATOM 0 HB3 SER A 3 19.263 -14.766 -13.448 1.00 0.00 H new ATOM 0 HG SER A 3 17.388 -13.417 -13.213 1.00 0.00 H new ATOM 30 N GLY A 4 19.815 -13.066 -16.266 1.00 0.00 N ATOM 31 CA GLY A 4 20.849 -12.116 -16.642 1.00 0.00 C ATOM 32 C GLY A 4 20.564 -10.734 -16.052 1.00 0.00 C ATOM 33 O GLY A 4 20.301 -9.783 -16.786 1.00 0.00 O ATOM 0 H GLY A 4 18.864 -12.700 -16.309 1.00 0.00 H new ATOM 0 HA2 GLY A 4 21.819 -12.471 -16.293 1.00 0.00 H new ATOM 0 HA3 GLY A 4 20.907 -12.047 -17.728 1.00 0.00 H new ATOM 37 N SER A 5 20.626 -10.666 -14.730 1.00 0.00 N ATOM 38 CA SER A 5 20.378 -9.416 -14.032 1.00 0.00 C ATOM 39 C SER A 5 21.537 -8.445 -14.269 1.00 0.00 C ATOM 40 O SER A 5 22.693 -8.781 -14.018 1.00 0.00 O ATOM 41 CB SER A 5 20.180 -9.651 -12.533 1.00 0.00 C ATOM 42 OG SER A 5 19.811 -8.456 -11.850 1.00 0.00 O ATOM 0 H SER A 5 20.844 -11.457 -14.124 1.00 0.00 H new ATOM 0 HA SER A 5 19.461 -8.980 -14.428 1.00 0.00 H new ATOM 0 HB2 SER A 5 19.409 -10.407 -12.383 1.00 0.00 H new ATOM 0 HB3 SER A 5 21.101 -10.045 -12.103 1.00 0.00 H new ATOM 0 HG SER A 5 19.692 -8.648 -10.896 1.00 0.00 H new ATOM 48 N SER A 6 21.187 -7.262 -14.750 1.00 0.00 N ATOM 49 CA SER A 6 22.184 -6.240 -15.023 1.00 0.00 C ATOM 50 C SER A 6 21.497 -4.926 -15.400 1.00 0.00 C ATOM 51 O SER A 6 21.701 -3.905 -14.744 1.00 0.00 O ATOM 52 CB SER A 6 23.133 -6.682 -16.139 1.00 0.00 C ATOM 53 OG SER A 6 23.820 -5.579 -16.723 1.00 0.00 O ATOM 0 H SER A 6 20.227 -6.988 -14.958 1.00 0.00 H new ATOM 0 HA SER A 6 22.774 -6.087 -14.119 1.00 0.00 H new ATOM 0 HB2 SER A 6 23.858 -7.390 -15.739 1.00 0.00 H new ATOM 0 HB3 SER A 6 22.568 -7.206 -16.909 1.00 0.00 H new ATOM 0 HG SER A 6 24.417 -5.902 -17.430 1.00 0.00 H new ATOM 59 N GLY A 7 20.698 -4.994 -16.454 1.00 0.00 N ATOM 60 CA GLY A 7 19.980 -3.822 -16.926 1.00 0.00 C ATOM 61 C GLY A 7 19.242 -4.120 -18.233 1.00 0.00 C ATOM 62 O GLY A 7 19.671 -3.691 -19.303 1.00 0.00 O ATOM 0 H GLY A 7 20.532 -5.843 -16.995 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.267 -3.498 -16.168 1.00 0.00 H new ATOM 0 HA3 GLY A 7 20.679 -3.000 -17.078 1.00 0.00 H new ATOM 66 N MET A 8 18.146 -4.852 -18.102 1.00 0.00 N ATOM 67 CA MET A 8 17.345 -5.212 -19.260 1.00 0.00 C ATOM 68 C MET A 8 15.881 -5.428 -18.868 1.00 0.00 C ATOM 69 O MET A 8 15.561 -5.532 -17.685 1.00 0.00 O ATOM 70 CB MET A 8 17.900 -6.493 -19.886 1.00 0.00 C ATOM 71 CG MET A 8 17.929 -6.388 -21.413 1.00 0.00 C ATOM 72 SD MET A 8 19.499 -6.968 -22.034 1.00 0.00 S ATOM 73 CE MET A 8 20.556 -5.633 -21.499 1.00 0.00 C ATOM 0 H MET A 8 17.794 -5.206 -17.212 1.00 0.00 H new ATOM 0 HA MET A 8 17.392 -4.395 -19.980 1.00 0.00 H new ATOM 0 HB2 MET A 8 18.907 -6.679 -19.511 1.00 0.00 H new ATOM 0 HB3 MET A 8 17.287 -7.343 -19.588 1.00 0.00 H new ATOM 0 HG2 MET A 8 17.119 -6.977 -21.842 1.00 0.00 H new ATOM 0 HG3 MET A 8 17.767 -5.354 -21.718 1.00 0.00 H new ATOM 0 HE1 MET A 8 21.475 -5.639 -22.085 1.00 0.00 H new ATOM 0 HE2 MET A 8 20.041 -4.683 -21.640 1.00 0.00 H new ATOM 0 HE3 MET A 8 20.798 -5.761 -20.444 1.00 0.00 H new ATOM 83 N SER A 9 15.033 -5.489 -19.884 1.00 0.00 N ATOM 84 CA SER A 9 13.611 -5.690 -19.660 1.00 0.00 C ATOM 85 C SER A 9 13.028 -4.499 -18.898 1.00 0.00 C ATOM 86 O SER A 9 13.769 -3.678 -18.359 1.00 0.00 O ATOM 87 CB SER A 9 13.353 -6.989 -18.894 1.00 0.00 C ATOM 88 OG SER A 9 12.282 -7.739 -19.461 1.00 0.00 O ATOM 0 H SER A 9 15.303 -5.403 -20.864 1.00 0.00 H new ATOM 0 HA SER A 9 13.119 -5.768 -20.630 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.259 -7.595 -18.892 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.123 -6.757 -17.854 1.00 0.00 H new ATOM 0 HG SER A 9 12.150 -8.562 -18.945 1.00 0.00 H new ATOM 94 N VAL A 10 11.704 -4.443 -18.876 1.00 0.00 N ATOM 95 CA VAL A 10 11.012 -3.366 -18.188 1.00 0.00 C ATOM 96 C VAL A 10 11.658 -3.143 -16.819 1.00 0.00 C ATOM 97 O VAL A 10 12.338 -4.026 -16.298 1.00 0.00 O ATOM 98 CB VAL A 10 9.517 -3.676 -18.101 1.00 0.00 C ATOM 99 CG1 VAL A 10 9.256 -4.860 -17.167 1.00 0.00 C ATOM 100 CG2 VAL A 10 8.726 -2.444 -17.657 1.00 0.00 C ATOM 0 H VAL A 10 11.092 -5.126 -19.323 1.00 0.00 H new ATOM 0 HA VAL A 10 11.105 -2.434 -18.746 1.00 0.00 H new ATOM 0 HB VAL A 10 9.174 -3.953 -19.098 1.00 0.00 H new ATOM 0 HG11 VAL A 10 8.185 -5.060 -17.123 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.774 -5.742 -17.544 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.622 -4.623 -16.168 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.666 -2.692 -17.603 1.00 0.00 H new ATOM 0 HG22 VAL A 10 9.074 -2.123 -16.675 1.00 0.00 H new ATOM 0 HG23 VAL A 10 8.874 -1.638 -18.376 1.00 0.00 H new ATOM 110 N ASN A 11 11.421 -1.959 -16.274 1.00 0.00 N ATOM 111 CA ASN A 11 11.971 -1.610 -14.975 1.00 0.00 C ATOM 112 C ASN A 11 11.430 -2.577 -13.920 1.00 0.00 C ATOM 113 O ASN A 11 10.499 -3.335 -14.187 1.00 0.00 O ATOM 114 CB ASN A 11 11.565 -0.192 -14.569 1.00 0.00 C ATOM 115 CG ASN A 11 12.768 0.752 -14.596 1.00 0.00 C ATOM 116 OD1 ASN A 11 13.718 0.610 -13.844 1.00 0.00 O ATOM 117 ND2 ASN A 11 12.676 1.721 -15.502 1.00 0.00 N ATOM 0 H ASN A 11 10.856 -1.229 -16.708 1.00 0.00 H new ATOM 0 HA ASN A 11 13.057 -1.670 -15.041 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.794 0.177 -15.245 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.132 -0.206 -13.569 1.00 0.00 H new ATOM 0 HD21 ASN A 11 13.429 2.402 -15.598 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.852 1.783 -16.101 1.00 0.00 H new ATOM 124 N MET A 12 12.037 -2.519 -12.744 1.00 0.00 N ATOM 125 CA MET A 12 11.628 -3.380 -11.647 1.00 0.00 C ATOM 126 C MET A 12 10.366 -2.843 -10.969 1.00 0.00 C ATOM 127 O MET A 12 10.356 -2.614 -9.761 1.00 0.00 O ATOM 128 CB MET A 12 12.759 -3.473 -10.621 1.00 0.00 C ATOM 129 CG MET A 12 13.134 -2.087 -10.092 1.00 0.00 C ATOM 130 SD MET A 12 13.956 -2.238 -8.515 1.00 0.00 S ATOM 131 CE MET A 12 14.147 -0.513 -8.098 1.00 0.00 C ATOM 0 H MET A 12 12.809 -1.889 -12.527 1.00 0.00 H new ATOM 0 HA MET A 12 11.409 -4.369 -12.049 1.00 0.00 H new ATOM 0 HB2 MET A 12 12.452 -4.112 -9.793 1.00 0.00 H new ATOM 0 HB3 MET A 12 13.632 -3.940 -11.077 1.00 0.00 H new ATOM 0 HG2 MET A 12 13.786 -1.581 -10.804 1.00 0.00 H new ATOM 0 HG3 MET A 12 12.239 -1.474 -9.988 1.00 0.00 H new ATOM 0 HE1 MET A 12 14.647 -0.425 -7.133 1.00 0.00 H new ATOM 0 HE2 MET A 12 14.745 -0.018 -8.863 1.00 0.00 H new ATOM 0 HE3 MET A 12 13.166 -0.041 -8.042 1.00 0.00 H new ATOM 141 N ASP A 13 9.332 -2.657 -11.777 1.00 0.00 N ATOM 142 CA ASP A 13 8.068 -2.151 -11.270 1.00 0.00 C ATOM 143 C ASP A 13 7.306 -3.287 -10.586 1.00 0.00 C ATOM 144 O ASP A 13 6.940 -3.179 -9.417 1.00 0.00 O ATOM 145 CB ASP A 13 7.195 -1.612 -12.405 1.00 0.00 C ATOM 146 CG ASP A 13 7.457 -0.153 -12.786 1.00 0.00 C ATOM 147 OD1 ASP A 13 8.457 0.396 -12.275 1.00 0.00 O ATOM 148 OD2 ASP A 13 6.652 0.379 -13.580 1.00 0.00 O ATOM 0 H ASP A 13 9.344 -2.848 -12.779 1.00 0.00 H new ATOM 0 HA ASP A 13 8.285 -1.346 -10.568 1.00 0.00 H new ATOM 0 HB2 ASP A 13 7.346 -2.235 -13.287 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.148 -1.715 -12.118 1.00 0.00 H new ATOM 153 N GLU A 14 7.088 -4.351 -11.345 1.00 0.00 N ATOM 154 CA GLU A 14 6.376 -5.507 -10.827 1.00 0.00 C ATOM 155 C GLU A 14 7.069 -6.038 -9.571 1.00 0.00 C ATOM 156 O GLU A 14 6.458 -6.117 -8.506 1.00 0.00 O ATOM 157 CB GLU A 14 6.257 -6.600 -11.891 1.00 0.00 C ATOM 158 CG GLU A 14 5.180 -6.249 -12.920 1.00 0.00 C ATOM 159 CD GLU A 14 5.809 -5.863 -14.261 1.00 0.00 C ATOM 160 OE1 GLU A 14 6.779 -5.075 -14.227 1.00 0.00 O ATOM 161 OE2 GLU A 14 5.305 -6.364 -15.289 1.00 0.00 O ATOM 0 H GLU A 14 7.392 -4.437 -12.315 1.00 0.00 H new ATOM 0 HA GLU A 14 5.366 -5.197 -10.558 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.216 -6.730 -12.393 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.015 -7.550 -11.416 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.513 -7.100 -13.058 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.572 -5.424 -12.549 1.00 0.00 H new ATOM 168 N LEU A 15 8.336 -6.390 -9.736 1.00 0.00 N ATOM 169 CA LEU A 15 9.119 -6.911 -8.629 1.00 0.00 C ATOM 170 C LEU A 15 8.791 -6.120 -7.361 1.00 0.00 C ATOM 171 O LEU A 15 8.292 -6.681 -6.387 1.00 0.00 O ATOM 172 CB LEU A 15 10.607 -6.919 -8.981 1.00 0.00 C ATOM 173 CG LEU A 15 11.270 -8.295 -9.063 1.00 0.00 C ATOM 174 CD1 LEU A 15 10.649 -9.137 -10.179 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.787 -8.165 -9.221 1.00 0.00 C ATOM 0 H LEU A 15 8.840 -6.324 -10.621 1.00 0.00 H new ATOM 0 HA LEU A 15 8.857 -7.951 -8.434 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.736 -6.418 -9.941 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.139 -6.325 -8.238 1.00 0.00 H new ATOM 0 HG LEU A 15 11.087 -8.818 -8.124 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.138 -10.110 -10.216 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.585 -9.273 -9.983 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.780 -8.629 -11.134 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.233 -9.158 -9.277 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.012 -7.614 -10.134 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.198 -7.630 -8.364 1.00 0.00 H new ATOM 187 N ARG A 16 9.085 -4.829 -7.415 1.00 0.00 N ATOM 188 CA ARG A 16 8.828 -3.955 -6.283 1.00 0.00 C ATOM 189 C ARG A 16 7.487 -4.306 -5.635 1.00 0.00 C ATOM 190 O ARG A 16 7.430 -4.616 -4.446 1.00 0.00 O ATOM 191 CB ARG A 16 8.810 -2.487 -6.713 1.00 0.00 C ATOM 192 CG ARG A 16 8.986 -1.560 -5.509 1.00 0.00 C ATOM 193 CD ARG A 16 7.660 -1.361 -4.772 1.00 0.00 C ATOM 194 NE ARG A 16 7.587 0.012 -4.225 1.00 0.00 N ATOM 195 CZ ARG A 16 7.355 1.105 -4.965 1.00 0.00 C ATOM 196 NH1 ARG A 16 7.173 0.991 -6.288 1.00 0.00 N ATOM 197 NH2 ARG A 16 7.306 2.311 -4.383 1.00 0.00 N ATOM 0 H ARG A 16 9.499 -4.367 -8.225 1.00 0.00 H new ATOM 0 HA ARG A 16 9.633 -4.101 -5.563 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.606 -2.306 -7.435 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.868 -2.263 -7.214 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.726 -1.980 -4.827 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.370 -0.595 -5.841 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.826 -1.535 -5.452 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.570 -2.088 -3.965 1.00 0.00 H new ATOM 0 HE ARG A 16 7.722 0.134 -3.221 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.211 0.073 -6.731 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.996 1.822 -6.852 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.445 2.397 -3.376 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.129 3.143 -4.947 1.00 0.00 H new ATOM 211 N HIS A 17 6.441 -4.245 -6.446 1.00 0.00 N ATOM 212 CA HIS A 17 5.104 -4.552 -5.967 1.00 0.00 C ATOM 213 C HIS A 17 5.130 -5.863 -5.178 1.00 0.00 C ATOM 214 O HIS A 17 4.923 -5.866 -3.965 1.00 0.00 O ATOM 215 CB HIS A 17 4.104 -4.578 -7.125 1.00 0.00 C ATOM 216 CG HIS A 17 3.032 -5.632 -6.988 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.475 -6.281 -8.076 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.421 -6.143 -5.880 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.570 -7.141 -7.632 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.538 -7.054 -6.271 1.00 0.00 N ATOM 0 H HIS A 17 6.492 -3.988 -7.432 1.00 0.00 H new ATOM 0 HA HIS A 17 4.768 -3.767 -5.290 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.629 -3.600 -7.203 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.646 -4.745 -8.056 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.720 -6.124 -9.054 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.622 -5.855 -4.859 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.964 -7.796 -8.241 1.00 0.00 H new ATOM 228 N GLN A 18 5.387 -6.945 -5.898 1.00 0.00 N ATOM 229 CA GLN A 18 5.443 -8.259 -5.280 1.00 0.00 C ATOM 230 C GLN A 18 6.206 -8.191 -3.956 1.00 0.00 C ATOM 231 O GLN A 18 5.711 -8.645 -2.926 1.00 0.00 O ATOM 232 CB GLN A 18 6.076 -9.282 -6.225 1.00 0.00 C ATOM 233 CG GLN A 18 5.325 -10.614 -6.174 1.00 0.00 C ATOM 234 CD GLN A 18 6.290 -11.780 -5.954 1.00 0.00 C ATOM 235 OE1 GLN A 18 6.497 -12.620 -6.815 1.00 0.00 O ATOM 236 NE2 GLN A 18 6.868 -11.786 -4.756 1.00 0.00 N ATOM 0 H GLN A 18 5.559 -6.939 -6.903 1.00 0.00 H new ATOM 0 HA GLN A 18 4.424 -8.585 -5.073 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.068 -8.895 -7.244 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.120 -9.438 -5.951 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.589 -10.590 -5.370 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.776 -10.762 -7.104 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.651 -11.053 -4.081 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.529 -12.524 -4.512 1.00 0.00 H new ATOM 245 N VAL A 19 7.399 -7.619 -4.025 1.00 0.00 N ATOM 246 CA VAL A 19 8.236 -7.486 -2.845 1.00 0.00 C ATOM 247 C VAL A 19 7.452 -6.758 -1.750 1.00 0.00 C ATOM 248 O VAL A 19 7.400 -7.217 -0.610 1.00 0.00 O ATOM 249 CB VAL A 19 9.546 -6.785 -3.208 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.378 -6.495 -1.957 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.346 -7.608 -4.220 1.00 0.00 C ATOM 0 H VAL A 19 7.806 -7.242 -4.881 1.00 0.00 H new ATOM 0 HA VAL A 19 8.506 -8.468 -2.455 1.00 0.00 H new ATOM 0 HB VAL A 19 9.298 -5.831 -3.673 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.304 -5.996 -2.243 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.812 -5.850 -1.285 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.612 -7.431 -1.450 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.273 -7.087 -4.461 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.579 -8.584 -3.793 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.757 -7.740 -5.128 1.00 0.00 H new ATOM 261 N MET A 20 6.862 -5.636 -2.135 1.00 0.00 N ATOM 262 CA MET A 20 6.084 -4.841 -1.201 1.00 0.00 C ATOM 263 C MET A 20 5.032 -5.698 -0.495 1.00 0.00 C ATOM 264 O MET A 20 5.100 -5.898 0.717 1.00 0.00 O ATOM 265 CB MET A 20 5.394 -3.701 -1.952 1.00 0.00 C ATOM 266 CG MET A 20 6.134 -2.378 -1.742 1.00 0.00 C ATOM 267 SD MET A 20 5.359 -1.086 -2.699 1.00 0.00 S ATOM 268 CE MET A 20 3.641 -1.455 -2.385 1.00 0.00 C ATOM 0 H MET A 20 6.907 -5.259 -3.082 1.00 0.00 H new ATOM 0 HA MET A 20 6.760 -4.435 -0.448 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.353 -3.934 -3.016 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.364 -3.604 -1.607 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.128 -2.112 -0.685 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.178 -2.485 -2.038 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.031 -0.585 -2.630 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.332 -2.300 -3.001 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.509 -1.706 -1.332 1.00 0.00 H new ATOM 278 N ILE A 21 4.083 -6.182 -1.283 1.00 0.00 N ATOM 279 CA ILE A 21 3.018 -7.013 -0.749 1.00 0.00 C ATOM 280 C ILE A 21 3.599 -7.973 0.291 1.00 0.00 C ATOM 281 O ILE A 21 3.292 -7.869 1.478 1.00 0.00 O ATOM 282 CB ILE A 21 2.267 -7.715 -1.881 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.313 -6.749 -2.588 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.544 -8.963 -1.369 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.569 -7.449 -3.727 1.00 0.00 C ATOM 0 H ILE A 21 4.030 -6.014 -2.288 1.00 0.00 H new ATOM 0 HA ILE A 21 2.276 -6.399 -0.238 1.00 0.00 H new ATOM 0 HB ILE A 21 2.996 -8.046 -2.620 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.595 -6.351 -1.871 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.874 -5.901 -2.982 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.018 -9.443 -2.194 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.271 -9.658 -0.949 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.827 -8.678 -0.599 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.102 -6.741 -4.213 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.288 -7.825 -4.455 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.010 -8.281 -3.326 1.00 0.00 H new ATOM 297 N ASN A 22 4.429 -8.887 -0.192 1.00 0.00 N ATOM 298 CA ASN A 22 5.055 -9.865 0.681 1.00 0.00 C ATOM 299 C ASN A 22 5.477 -9.182 1.984 1.00 0.00 C ATOM 300 O ASN A 22 5.072 -9.601 3.068 1.00 0.00 O ATOM 301 CB ASN A 22 6.307 -10.460 0.033 1.00 0.00 C ATOM 302 CG ASN A 22 6.687 -11.787 0.692 1.00 0.00 C ATOM 303 OD1 ASN A 22 6.114 -12.204 1.684 1.00 0.00 O ATOM 304 ND2 ASN A 22 7.685 -12.425 0.086 1.00 0.00 N ATOM 0 H ASN A 22 4.682 -8.970 -1.177 1.00 0.00 H new ATOM 0 HA ASN A 22 4.334 -10.660 0.869 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.131 -10.616 -1.031 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.135 -9.756 0.120 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.014 -13.320 0.449 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.121 -12.019 -0.742 1.00 0.00 H new ATOM 311 N GLN A 23 6.286 -8.143 1.836 1.00 0.00 N ATOM 312 CA GLN A 23 6.767 -7.399 2.988 1.00 0.00 C ATOM 313 C GLN A 23 5.603 -7.046 3.915 1.00 0.00 C ATOM 314 O GLN A 23 5.499 -7.580 5.019 1.00 0.00 O ATOM 315 CB GLN A 23 7.522 -6.142 2.552 1.00 0.00 C ATOM 316 CG GLN A 23 9.033 -6.335 2.691 1.00 0.00 C ATOM 317 CD GLN A 23 9.774 -5.007 2.514 1.00 0.00 C ATOM 318 OE1 GLN A 23 9.563 -4.048 3.239 1.00 0.00 O ATOM 319 NE2 GLN A 23 10.649 -5.005 1.513 1.00 0.00 N ATOM 0 H GLN A 23 6.620 -7.799 0.936 1.00 0.00 H new ATOM 0 HA GLN A 23 7.465 -8.030 3.538 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.276 -5.906 1.517 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.203 -5.293 3.157 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.261 -6.755 3.671 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.382 -7.052 1.948 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.776 -5.843 0.945 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.193 -4.166 1.313 1.00 0.00 H new ATOM 328 N PHE A 24 4.756 -6.148 3.434 1.00 0.00 N ATOM 329 CA PHE A 24 3.603 -5.717 4.206 1.00 0.00 C ATOM 330 C PHE A 24 2.901 -6.910 4.856 1.00 0.00 C ATOM 331 O PHE A 24 2.298 -6.776 5.920 1.00 0.00 O ATOM 332 CB PHE A 24 2.637 -5.042 3.229 1.00 0.00 C ATOM 333 CG PHE A 24 1.407 -4.424 3.897 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.481 -5.225 4.489 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.241 -3.075 3.899 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.661 -4.651 5.109 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.099 -2.501 4.519 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.827 -3.301 5.111 1.00 0.00 C ATOM 0 H PHE A 24 4.845 -5.707 2.519 1.00 0.00 H new ATOM 0 HA PHE A 24 3.919 -5.040 4.999 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.172 -4.264 2.685 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.308 -5.776 2.494 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.614 -6.297 4.488 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.977 -2.440 3.429 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.397 -5.286 5.579 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.034 -1.429 4.520 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.695 -2.865 5.583 1.00 0.00 H new ATOM 348 N VAL A 25 3.003 -8.051 4.190 1.00 0.00 N ATOM 349 CA VAL A 25 2.386 -9.268 4.690 1.00 0.00 C ATOM 350 C VAL A 25 3.263 -9.864 5.793 1.00 0.00 C ATOM 351 O VAL A 25 2.755 -10.329 6.812 1.00 0.00 O ATOM 352 CB VAL A 25 2.134 -10.239 3.535 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.285 -11.427 3.993 1.00 0.00 C ATOM 354 CG2 VAL A 25 1.483 -9.525 2.349 1.00 0.00 C ATOM 0 H VAL A 25 3.504 -8.158 3.308 1.00 0.00 H new ATOM 0 HA VAL A 25 1.414 -9.050 5.131 1.00 0.00 H new ATOM 0 HB VAL A 25 3.099 -10.624 3.205 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.121 -12.102 3.153 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.804 -11.959 4.790 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.325 -11.067 4.363 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.315 -10.239 1.542 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.530 -9.098 2.660 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.140 -8.729 1.998 1.00 0.00 H new ATOM 364 N LEU A 26 4.565 -9.830 5.552 1.00 0.00 N ATOM 365 CA LEU A 26 5.518 -10.361 6.512 1.00 0.00 C ATOM 366 C LEU A 26 5.589 -9.429 7.723 1.00 0.00 C ATOM 367 O LEU A 26 5.768 -9.883 8.851 1.00 0.00 O ATOM 368 CB LEU A 26 6.872 -10.606 5.843 1.00 0.00 C ATOM 369 CG LEU A 26 7.114 -12.021 5.315 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.448 -12.109 4.572 1.00 0.00 C ATOM 371 CD2 LEU A 26 7.016 -13.051 6.442 1.00 0.00 C ATOM 0 H LEU A 26 4.983 -9.443 4.706 1.00 0.00 H new ATOM 0 HA LEU A 26 5.189 -11.334 6.878 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.976 -9.907 5.013 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.657 -10.368 6.560 1.00 0.00 H new ATOM 0 HG LEU A 26 6.330 -12.256 4.596 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.595 -13.126 4.207 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.441 -11.418 3.729 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.260 -11.846 5.250 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.192 -14.049 6.040 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.764 -12.830 7.203 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.022 -13.010 6.887 1.00 0.00 H new ATOM 383 N ALA A 27 5.445 -8.141 7.446 1.00 0.00 N ATOM 384 CA ALA A 27 5.491 -7.140 8.499 1.00 0.00 C ATOM 385 C ALA A 27 4.257 -7.288 9.392 1.00 0.00 C ATOM 386 O ALA A 27 4.377 -7.370 10.613 1.00 0.00 O ATOM 387 CB ALA A 27 5.595 -5.747 7.875 1.00 0.00 C ATOM 0 H ALA A 27 5.297 -7.768 6.508 1.00 0.00 H new ATOM 0 HA ALA A 27 6.371 -7.283 9.126 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.629 -4.996 8.665 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.503 -5.684 7.275 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.727 -5.567 7.241 1.00 0.00 H new ATOM 393 N ALA A 28 3.100 -7.318 8.747 1.00 0.00 N ATOM 394 CA ALA A 28 1.845 -7.455 9.467 1.00 0.00 C ATOM 395 C ALA A 28 1.637 -8.923 9.845 1.00 0.00 C ATOM 396 O ALA A 28 1.746 -9.289 11.014 1.00 0.00 O ATOM 397 CB ALA A 28 0.703 -6.905 8.612 1.00 0.00 C ATOM 0 H ALA A 28 3.005 -7.250 7.734 1.00 0.00 H new ATOM 0 HA ALA A 28 1.867 -6.877 10.391 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.238 -7.008 9.152 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.884 -5.852 8.396 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.647 -7.462 7.677 1.00 0.00 H new ATOM 403 N GLY A 29 1.340 -9.725 8.833 1.00 0.00 N ATOM 404 CA GLY A 29 1.114 -11.145 9.044 1.00 0.00 C ATOM 405 C GLY A 29 -0.327 -11.528 8.703 1.00 0.00 C ATOM 406 O GLY A 29 -0.908 -12.403 9.342 1.00 0.00 O ATOM 0 H GLY A 29 1.251 -9.418 7.864 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.803 -11.722 8.427 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.326 -11.400 10.082 1.00 0.00 H new ATOM 410 N CYS A 30 -0.863 -10.853 7.696 1.00 0.00 N ATOM 411 CA CYS A 30 -2.225 -11.112 7.263 1.00 0.00 C ATOM 412 C CYS A 30 -2.174 -11.764 5.880 1.00 0.00 C ATOM 413 O CYS A 30 -1.097 -11.936 5.311 1.00 0.00 O ATOM 414 CB CYS A 30 -3.070 -9.836 7.262 1.00 0.00 C ATOM 415 SG CYS A 30 -3.974 -9.683 8.846 1.00 0.00 S ATOM 0 H CYS A 30 -0.378 -10.127 7.168 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.710 -11.790 7.965 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.430 -8.966 7.114 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.776 -9.858 6.432 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.961 -8.443 9.235 1.00 0.00 H new ATOM 421 N ALA A 31 -3.351 -12.108 5.379 1.00 0.00 N ATOM 422 CA ALA A 31 -3.454 -12.737 4.073 1.00 0.00 C ATOM 423 C ALA A 31 -2.650 -11.925 3.056 1.00 0.00 C ATOM 424 O ALA A 31 -2.465 -10.721 3.225 1.00 0.00 O ATOM 425 CB ALA A 31 -4.928 -12.866 3.683 1.00 0.00 C ATOM 0 H ALA A 31 -4.242 -11.963 5.854 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.034 -13.743 4.097 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.005 -13.338 2.703 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.448 -13.476 4.422 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.382 -11.876 3.646 1.00 0.00 H new ATOM 431 N ALA A 32 -2.195 -12.616 2.021 1.00 0.00 N ATOM 432 CA ALA A 32 -1.415 -11.974 0.977 1.00 0.00 C ATOM 433 C ALA A 32 -2.349 -11.163 0.075 1.00 0.00 C ATOM 434 O ALA A 32 -2.086 -9.995 -0.206 1.00 0.00 O ATOM 435 CB ALA A 32 -0.631 -13.033 0.201 1.00 0.00 C ATOM 0 H ALA A 32 -2.352 -13.614 1.883 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.691 -11.283 1.409 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.046 -12.551 -0.582 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.038 -13.561 0.881 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.325 -13.742 -0.249 1.00 0.00 H new ATOM 441 N ASP A 33 -3.420 -11.815 -0.352 1.00 0.00 N ATOM 442 CA ASP A 33 -4.394 -11.169 -1.216 1.00 0.00 C ATOM 443 C ASP A 33 -4.800 -9.827 -0.605 1.00 0.00 C ATOM 444 O ASP A 33 -5.163 -8.898 -1.325 1.00 0.00 O ATOM 445 CB ASP A 33 -5.655 -12.024 -1.360 1.00 0.00 C ATOM 446 CG ASP A 33 -5.754 -12.816 -2.665 1.00 0.00 C ATOM 447 OD1 ASP A 33 -4.803 -13.579 -2.939 1.00 0.00 O ATOM 448 OD2 ASP A 33 -6.779 -12.641 -3.358 1.00 0.00 O ATOM 0 H ASP A 33 -3.635 -12.784 -0.116 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.937 -11.032 -2.196 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.699 -12.723 -0.524 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.527 -11.375 -1.280 1.00 0.00 H new ATOM 453 N GLN A 34 -4.724 -9.767 0.716 1.00 0.00 N ATOM 454 CA GLN A 34 -5.079 -8.553 1.432 1.00 0.00 C ATOM 455 C GLN A 34 -4.099 -7.429 1.088 1.00 0.00 C ATOM 456 O GLN A 34 -4.512 -6.343 0.685 1.00 0.00 O ATOM 457 CB GLN A 34 -5.123 -8.800 2.941 1.00 0.00 C ATOM 458 CG GLN A 34 -6.301 -8.063 3.583 1.00 0.00 C ATOM 459 CD GLN A 34 -5.892 -7.432 4.916 1.00 0.00 C ATOM 460 OE1 GLN A 34 -4.751 -7.502 5.341 1.00 0.00 O ATOM 461 NE2 GLN A 34 -6.886 -6.814 5.548 1.00 0.00 N ATOM 0 H GLN A 34 -4.422 -10.539 1.310 1.00 0.00 H new ATOM 0 HA GLN A 34 -6.077 -8.247 1.118 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -5.208 -9.869 3.136 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.190 -8.467 3.395 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.663 -7.289 2.906 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -7.126 -8.758 3.743 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -7.818 -6.793 5.135 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -6.716 -6.361 6.446 1.00 0.00 H new ATOM 470 N ALA A 35 -2.820 -7.728 1.261 1.00 0.00 N ATOM 471 CA ALA A 35 -1.779 -6.756 0.975 1.00 0.00 C ATOM 472 C ALA A 35 -2.140 -5.988 -0.298 1.00 0.00 C ATOM 473 O ALA A 35 -2.294 -4.768 -0.269 1.00 0.00 O ATOM 474 CB ALA A 35 -0.431 -7.471 0.862 1.00 0.00 C ATOM 0 H ALA A 35 -2.481 -8.630 1.596 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.697 -6.031 1.785 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.351 -6.742 0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.208 -7.977 1.801 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.474 -8.204 0.057 1.00 0.00 H new ATOM 480 N LYS A 36 -2.265 -6.735 -1.386 1.00 0.00 N ATOM 481 CA LYS A 36 -2.605 -6.140 -2.667 1.00 0.00 C ATOM 482 C LYS A 36 -3.722 -5.114 -2.467 1.00 0.00 C ATOM 483 O LYS A 36 -3.516 -3.918 -2.672 1.00 0.00 O ATOM 484 CB LYS A 36 -2.943 -7.226 -3.690 1.00 0.00 C ATOM 485 CG LYS A 36 -2.861 -6.681 -5.117 1.00 0.00 C ATOM 486 CD LYS A 36 -3.407 -7.695 -6.124 1.00 0.00 C ATOM 487 CE LYS A 36 -2.900 -7.394 -7.535 1.00 0.00 C ATOM 488 NZ LYS A 36 -3.970 -7.628 -8.531 1.00 0.00 N ATOM 0 H LYS A 36 -2.137 -7.747 -1.406 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.749 -5.604 -3.077 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.255 -8.064 -3.577 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.946 -7.609 -3.501 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.427 -5.752 -5.188 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.825 -6.443 -5.360 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.105 -8.701 -5.832 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.497 -7.673 -6.113 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.561 -6.360 -7.593 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.040 -8.025 -7.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.609 -7.419 -9.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.275 -8.621 -8.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.779 -7.008 -8.324 1.00 0.00 H new ATOM 502 N GLN A 37 -4.881 -5.618 -2.070 1.00 0.00 N ATOM 503 CA GLN A 37 -6.031 -4.761 -1.841 1.00 0.00 C ATOM 504 C GLN A 37 -5.628 -3.543 -1.007 1.00 0.00 C ATOM 505 O GLN A 37 -5.636 -2.417 -1.501 1.00 0.00 O ATOM 506 CB GLN A 37 -7.167 -5.534 -1.167 1.00 0.00 C ATOM 507 CG GLN A 37 -7.357 -6.906 -1.818 1.00 0.00 C ATOM 508 CD GLN A 37 -8.831 -7.158 -2.144 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.453 -6.449 -2.918 1.00 0.00 O ATOM 510 NE2 GLN A 37 -9.353 -8.205 -1.511 1.00 0.00 N ATOM 0 H GLN A 37 -5.048 -6.610 -1.901 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.396 -4.412 -2.807 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.949 -5.658 -0.106 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.093 -4.963 -1.237 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.764 -6.965 -2.730 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.991 -7.684 -1.149 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.776 -8.757 -0.876 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -10.330 -8.456 -1.661 1.00 0.00 H new ATOM 519 N LEU A 38 -5.283 -3.811 0.245 1.00 0.00 N ATOM 520 CA LEU A 38 -4.877 -2.751 1.152 1.00 0.00 C ATOM 521 C LEU A 38 -3.948 -1.783 0.416 1.00 0.00 C ATOM 522 O LEU A 38 -4.310 -0.633 0.173 1.00 0.00 O ATOM 523 CB LEU A 38 -4.267 -3.340 2.425 1.00 0.00 C ATOM 524 CG LEU A 38 -5.197 -3.425 3.637 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.422 -4.288 3.329 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.443 -3.921 4.873 1.00 0.00 C ATOM 0 H LEU A 38 -5.276 -4.746 0.652 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.744 -2.176 1.478 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.904 -4.343 2.200 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.399 -2.740 2.699 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.558 -2.421 3.861 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.066 -4.332 4.207 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.973 -3.853 2.496 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.100 -5.295 3.065 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.127 -3.972 5.720 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.034 -4.912 4.676 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.630 -3.232 5.104 1.00 0.00 H new ATOM 538 N LEU A 39 -2.769 -2.285 0.081 1.00 0.00 N ATOM 539 CA LEU A 39 -1.785 -1.480 -0.623 1.00 0.00 C ATOM 540 C LEU A 39 -2.488 -0.645 -1.695 1.00 0.00 C ATOM 541 O LEU A 39 -2.541 0.580 -1.598 1.00 0.00 O ATOM 542 CB LEU A 39 -0.661 -2.363 -1.169 1.00 0.00 C ATOM 543 CG LEU A 39 0.519 -2.606 -0.226 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.407 -3.741 -0.741 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.312 -1.318 0.005 1.00 0.00 C ATOM 0 H LEU A 39 -2.473 -3.240 0.284 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.305 -0.781 0.062 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.085 -3.329 -1.444 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.281 -1.909 -2.084 1.00 0.00 H new ATOM 0 HG LEU A 39 0.124 -2.918 0.741 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.238 -3.894 -0.053 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.821 -4.658 -0.812 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.795 -3.481 -1.726 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.145 -1.519 0.679 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.696 -0.951 -0.947 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.661 -0.564 0.448 1.00 0.00 H new ATOM 557 N GLN A 40 -3.011 -1.342 -2.694 1.00 0.00 N ATOM 558 CA GLN A 40 -3.708 -0.681 -3.783 1.00 0.00 C ATOM 559 C GLN A 40 -4.677 0.368 -3.234 1.00 0.00 C ATOM 560 O GLN A 40 -4.565 1.550 -3.557 1.00 0.00 O ATOM 561 CB GLN A 40 -4.441 -1.697 -4.662 1.00 0.00 C ATOM 562 CG GLN A 40 -4.169 -1.437 -6.145 1.00 0.00 C ATOM 563 CD GLN A 40 -5.324 -1.944 -7.011 1.00 0.00 C ATOM 564 OE1 GLN A 40 -6.130 -2.762 -6.599 1.00 0.00 O ATOM 565 NE2 GLN A 40 -5.358 -1.415 -8.231 1.00 0.00 N ATOM 0 H GLN A 40 -2.965 -2.358 -2.771 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.970 -0.175 -4.406 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.121 -2.706 -4.402 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.513 -1.643 -4.470 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.027 -0.369 -6.311 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.244 -1.931 -6.441 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.652 -0.735 -8.512 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.090 -1.690 -8.886 1.00 0.00 H new ATOM 574 N ALA A 41 -5.605 -0.101 -2.414 1.00 0.00 N ATOM 575 CA ALA A 41 -6.593 0.782 -1.817 1.00 0.00 C ATOM 576 C ALA A 41 -5.879 1.953 -1.139 1.00 0.00 C ATOM 577 O ALA A 41 -6.477 3.005 -0.918 1.00 0.00 O ATOM 578 CB ALA A 41 -7.465 -0.012 -0.843 1.00 0.00 C ATOM 0 H ALA A 41 -5.694 -1.082 -2.148 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.251 1.195 -2.581 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.206 0.650 -0.395 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.972 -0.814 -1.379 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.839 -0.439 -0.059 1.00 0.00 H new ATOM 584 N ALA A 42 -4.611 1.731 -0.827 1.00 0.00 N ATOM 585 CA ALA A 42 -3.809 2.755 -0.179 1.00 0.00 C ATOM 586 C ALA A 42 -2.817 3.336 -1.188 1.00 0.00 C ATOM 587 O ALA A 42 -1.720 3.749 -0.818 1.00 0.00 O ATOM 588 CB ALA A 42 -3.113 2.159 1.046 1.00 0.00 C ATOM 0 H ALA A 42 -4.119 0.857 -1.011 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.440 3.572 0.170 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.511 2.927 1.532 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.862 1.788 1.745 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.469 1.337 0.734 1.00 0.00 H new ATOM 594 N HIS A 43 -3.239 3.348 -2.444 1.00 0.00 N ATOM 595 CA HIS A 43 -2.401 3.871 -3.510 1.00 0.00 C ATOM 596 C HIS A 43 -1.016 3.224 -3.439 1.00 0.00 C ATOM 597 O HIS A 43 -0.042 3.778 -3.945 1.00 0.00 O ATOM 598 CB HIS A 43 -2.345 5.399 -3.457 1.00 0.00 C ATOM 599 CG HIS A 43 -3.701 6.063 -3.436 1.00 0.00 C ATOM 600 ND1 HIS A 43 -4.263 6.584 -2.283 1.00 0.00 N ATOM 601 CD2 HIS A 43 -4.600 6.286 -4.437 1.00 0.00 C ATOM 602 CE1 HIS A 43 -5.447 7.094 -2.589 1.00 0.00 C ATOM 603 NE2 HIS A 43 -5.654 6.907 -3.924 1.00 0.00 N ATOM 0 H HIS A 43 -4.150 3.004 -2.747 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.834 3.615 -4.477 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.790 5.701 -2.569 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.787 5.762 -4.320 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -4.475 6.005 -5.472 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -6.128 7.574 -1.902 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -6.483 7.197 -4.443 1.00 0.00 H new ATOM 611 N TRP A 44 -0.974 2.061 -2.805 1.00 0.00 N ATOM 612 CA TRP A 44 0.275 1.333 -2.661 1.00 0.00 C ATOM 613 C TRP A 44 1.165 2.108 -1.687 1.00 0.00 C ATOM 614 O TRP A 44 2.386 2.122 -1.833 1.00 0.00 O ATOM 615 CB TRP A 44 0.937 1.104 -4.022 1.00 0.00 C ATOM 616 CG TRP A 44 0.080 0.301 -5.003 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.938 0.737 -5.757 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.210 -1.104 -5.307 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.472 -0.280 -6.522 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.752 -1.435 -6.240 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.110 -2.063 -4.811 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.906 -2.727 -6.757 1.00 0.00 C ATOM 623 CZ3 TRP A 44 0.943 -3.349 -5.337 1.00 0.00 C ATOM 624 CH2 TRP A 44 -0.020 -3.699 -6.277 1.00 0.00 C ATOM 0 H TRP A 44 -1.784 1.605 -2.386 1.00 0.00 H new ATOM 0 HA TRP A 44 0.096 0.338 -2.253 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.172 2.071 -4.468 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.883 0.584 -3.872 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.296 1.756 -5.765 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.252 -0.199 -7.174 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.870 -1.826 -4.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.667 -2.961 -7.487 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.609 -4.124 -4.988 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.084 -4.716 -6.635 1.00 0.00 H new ATOM 635 N GLN A 45 0.518 2.734 -0.715 1.00 0.00 N ATOM 636 CA GLN A 45 1.235 3.509 0.283 1.00 0.00 C ATOM 637 C GLN A 45 1.512 2.654 1.521 1.00 0.00 C ATOM 638 O GLN A 45 0.860 2.816 2.551 1.00 0.00 O ATOM 639 CB GLN A 45 0.460 4.776 0.654 1.00 0.00 C ATOM 640 CG GLN A 45 0.207 5.645 -0.579 1.00 0.00 C ATOM 641 CD GLN A 45 -0.948 6.618 -0.337 1.00 0.00 C ATOM 642 OE1 GLN A 45 -0.830 7.819 -0.516 1.00 0.00 O ATOM 643 NE2 GLN A 45 -2.068 6.035 0.080 1.00 0.00 N ATOM 0 H GLN A 45 -0.495 2.720 -0.597 1.00 0.00 H new ATOM 0 HA GLN A 45 2.190 3.818 -0.142 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.491 4.504 1.113 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.020 5.345 1.396 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.110 6.202 -0.827 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -0.021 5.010 -1.435 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -2.099 5.024 0.209 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -2.896 6.599 0.270 1.00 0.00 H new ATOM 652 N PHE A 46 2.482 1.762 1.379 1.00 0.00 N ATOM 653 CA PHE A 46 2.854 0.881 2.473 1.00 0.00 C ATOM 654 C PHE A 46 2.708 1.589 3.822 1.00 0.00 C ATOM 655 O PHE A 46 1.900 1.184 4.656 1.00 0.00 O ATOM 656 CB PHE A 46 4.322 0.504 2.265 1.00 0.00 C ATOM 657 CG PHE A 46 4.726 -0.814 2.928 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.388 -1.056 4.223 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.424 -1.744 2.222 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.763 -2.279 4.838 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.799 -2.968 2.838 1.00 0.00 C ATOM 662 CZ PHE A 46 5.460 -3.210 4.133 1.00 0.00 C ATOM 0 H PHE A 46 3.021 1.631 0.523 1.00 0.00 H new ATOM 0 HA PHE A 46 2.206 0.005 2.481 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.521 0.437 1.195 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.951 1.304 2.657 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.834 -0.317 4.783 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.693 -1.552 1.194 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.495 -2.470 5.866 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.353 -3.707 2.278 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.744 -4.141 4.601 1.00 0.00 H new ATOM 672 N GLU A 47 3.503 2.635 3.993 1.00 0.00 N ATOM 673 CA GLU A 47 3.473 3.404 5.226 1.00 0.00 C ATOM 674 C GLU A 47 2.031 3.583 5.705 1.00 0.00 C ATOM 675 O GLU A 47 1.635 3.013 6.720 1.00 0.00 O ATOM 676 CB GLU A 47 4.163 4.758 5.045 1.00 0.00 C ATOM 677 CG GLU A 47 5.680 4.624 5.189 1.00 0.00 C ATOM 678 CD GLU A 47 6.401 5.783 4.498 1.00 0.00 C ATOM 679 OE1 GLU A 47 6.580 5.686 3.265 1.00 0.00 O ATOM 680 OE2 GLU A 47 6.756 6.741 5.219 1.00 0.00 O ATOM 0 H GLU A 47 4.172 2.968 3.299 1.00 0.00 H new ATOM 0 HA GLU A 47 4.023 2.852 5.989 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.922 5.165 4.063 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.785 5.464 5.784 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.948 4.602 6.245 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.008 3.678 4.758 1.00 0.00 H new ATOM 687 N THR A 48 1.285 4.377 4.951 1.00 0.00 N ATOM 688 CA THR A 48 -0.104 4.638 5.286 1.00 0.00 C ATOM 689 C THR A 48 -0.876 3.324 5.422 1.00 0.00 C ATOM 690 O THR A 48 -1.465 3.052 6.467 1.00 0.00 O ATOM 691 CB THR A 48 -0.680 5.573 4.220 1.00 0.00 C ATOM 692 OG1 THR A 48 0.032 6.794 4.409 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.138 5.946 4.494 1.00 0.00 C ATOM 0 H THR A 48 1.617 4.848 4.109 1.00 0.00 H new ATOM 0 HA THR A 48 -0.191 5.132 6.254 1.00 0.00 H new ATOM 0 HB THR A 48 -0.605 5.098 3.242 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.277 7.457 3.757 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.497 6.610 3.708 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.747 5.042 4.512 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.209 6.451 5.457 1.00 0.00 H new ATOM 701 N ALA A 49 -0.848 2.545 4.351 1.00 0.00 N ATOM 702 CA ALA A 49 -1.537 1.266 4.338 1.00 0.00 C ATOM 703 C ALA A 49 -1.311 0.555 5.674 1.00 0.00 C ATOM 704 O ALA A 49 -2.266 0.223 6.375 1.00 0.00 O ATOM 705 CB ALA A 49 -1.053 0.436 3.147 1.00 0.00 C ATOM 0 H ALA A 49 -0.359 2.775 3.486 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.611 1.411 4.219 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.570 -0.523 3.138 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.264 0.971 2.221 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.021 0.268 3.233 1.00 0.00 H new ATOM 711 N LEU A 50 -0.041 0.343 5.987 1.00 0.00 N ATOM 712 CA LEU A 50 0.323 -0.322 7.227 1.00 0.00 C ATOM 713 C LEU A 50 -0.251 0.462 8.409 1.00 0.00 C ATOM 714 O LEU A 50 -0.880 -0.115 9.294 1.00 0.00 O ATOM 715 CB LEU A 50 1.838 -0.525 7.301 1.00 0.00 C ATOM 716 CG LEU A 50 2.314 -1.732 8.111 1.00 0.00 C ATOM 717 CD1 LEU A 50 1.825 -3.040 7.484 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.834 -1.713 8.283 1.00 0.00 C ATOM 0 H LEU A 50 0.749 0.620 5.404 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.112 -1.321 7.266 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.222 -0.620 6.285 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.285 0.373 7.728 1.00 0.00 H new ATOM 0 HG LEU A 50 1.877 -1.668 9.107 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.177 -3.883 8.079 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.735 -3.045 7.457 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.214 -3.125 6.469 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.145 -2.582 8.862 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.311 -1.740 7.303 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.130 -0.803 8.806 1.00 0.00 H new ATOM 730 N SER A 51 -0.013 1.766 8.385 1.00 0.00 N ATOM 731 CA SER A 51 -0.498 2.634 9.443 1.00 0.00 C ATOM 732 C SER A 51 -2.001 2.429 9.641 1.00 0.00 C ATOM 733 O SER A 51 -2.474 2.333 10.773 1.00 0.00 O ATOM 734 CB SER A 51 -0.200 4.102 9.131 1.00 0.00 C ATOM 735 OG SER A 51 1.081 4.501 9.613 1.00 0.00 O ATOM 0 H SER A 51 0.509 2.241 7.649 1.00 0.00 H new ATOM 0 HA SER A 51 0.022 2.373 10.364 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.247 4.261 8.054 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.968 4.731 9.580 1.00 0.00 H new ATOM 0 HG SER A 51 1.234 5.444 9.393 1.00 0.00 H new ATOM 741 N THR A 52 -2.710 2.367 8.524 1.00 0.00 N ATOM 742 CA THR A 52 -4.150 2.174 8.560 1.00 0.00 C ATOM 743 C THR A 52 -4.488 0.786 9.108 1.00 0.00 C ATOM 744 O THR A 52 -5.043 0.664 10.199 1.00 0.00 O ATOM 745 CB THR A 52 -4.696 2.422 7.153 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.632 3.837 7.000 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.187 2.102 7.038 1.00 0.00 C ATOM 0 H THR A 52 -2.314 2.447 7.587 1.00 0.00 H new ATOM 0 HA THR A 52 -4.627 2.882 9.238 1.00 0.00 H new ATOM 0 HB THR A 52 -4.139 1.818 6.437 1.00 0.00 H new ATOM 0 HG1 THR A 52 -4.966 4.086 6.113 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.523 2.295 6.019 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.354 1.053 7.282 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.748 2.729 7.731 1.00 0.00 H new ATOM 755 N PHE A 53 -4.140 -0.225 8.325 1.00 0.00 N ATOM 756 CA PHE A 53 -4.400 -1.599 8.717 1.00 0.00 C ATOM 757 C PHE A 53 -4.189 -1.789 10.221 1.00 0.00 C ATOM 758 O PHE A 53 -5.051 -2.336 10.908 1.00 0.00 O ATOM 759 CB PHE A 53 -3.403 -2.477 7.959 1.00 0.00 C ATOM 760 CG PHE A 53 -3.218 -3.871 8.562 1.00 0.00 C ATOM 761 CD1 PHE A 53 -4.089 -4.868 8.249 1.00 0.00 C ATOM 762 CD2 PHE A 53 -2.183 -4.114 9.410 1.00 0.00 C ATOM 763 CE1 PHE A 53 -3.917 -6.162 8.808 1.00 0.00 C ATOM 764 CE2 PHE A 53 -2.012 -5.408 9.969 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.882 -6.405 9.656 1.00 0.00 C ATOM 0 H PHE A 53 -3.680 -0.119 7.421 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.432 -1.863 8.486 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.737 -2.580 6.927 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.437 -1.973 7.933 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.911 -4.675 7.576 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.491 -3.323 9.658 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -4.608 -6.954 8.560 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -1.190 -5.600 10.643 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.751 -7.389 10.081 1.00 0.00 H new ATOM 775 N PHE A 54 -3.039 -1.327 10.688 1.00 0.00 N ATOM 776 CA PHE A 54 -2.704 -1.439 12.097 1.00 0.00 C ATOM 777 C PHE A 54 -3.755 -0.747 12.967 1.00 0.00 C ATOM 778 O PHE A 54 -4.229 -1.319 13.948 1.00 0.00 O ATOM 779 CB PHE A 54 -1.357 -0.741 12.294 1.00 0.00 C ATOM 780 CG PHE A 54 -0.157 -1.690 12.288 1.00 0.00 C ATOM 781 CD1 PHE A 54 -0.162 -2.797 13.079 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.914 -1.428 11.492 1.00 0.00 C ATOM 783 CE1 PHE A 54 0.951 -3.678 13.073 1.00 0.00 C ATOM 784 CE2 PHE A 54 2.027 -2.309 11.487 1.00 0.00 C ATOM 785 CZ PHE A 54 2.023 -3.416 12.277 1.00 0.00 C ATOM 0 H PHE A 54 -2.327 -0.874 10.115 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.664 -2.489 12.387 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.225 0.000 11.506 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.375 -0.200 13.240 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.012 -3.005 13.711 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.918 -0.550 10.864 1.00 0.00 H new ATOM 0 HE1 PHE A 54 0.947 -4.557 13.701 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.878 -2.100 10.855 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.870 -4.086 12.273 1.00 0.00 H new ATOM 795 N GLN A 55 -4.089 0.474 12.577 1.00 0.00 N ATOM 796 CA GLN A 55 -5.076 1.250 13.309 1.00 0.00 C ATOM 797 C GLN A 55 -6.443 0.565 13.247 1.00 0.00 C ATOM 798 O GLN A 55 -6.703 -0.378 13.994 1.00 0.00 O ATOM 799 CB GLN A 55 -5.155 2.681 12.774 1.00 0.00 C ATOM 800 CG GLN A 55 -3.969 3.515 13.261 1.00 0.00 C ATOM 801 CD GLN A 55 -4.245 5.011 13.095 1.00 0.00 C ATOM 802 OE1 GLN A 55 -4.298 5.768 14.050 1.00 0.00 O ATOM 803 NE2 GLN A 55 -4.417 5.392 11.833 1.00 0.00 N ATOM 0 H GLN A 55 -3.694 0.945 11.763 1.00 0.00 H new ATOM 0 HA GLN A 55 -4.766 1.304 14.353 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -5.170 2.665 11.684 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.087 3.143 13.099 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -3.770 3.293 14.309 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -3.074 3.242 12.702 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.359 4.706 11.081 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.606 6.371 11.617 1.00 0.00 H new ATOM 812 N GLU A 56 -7.280 1.065 12.350 1.00 0.00 N ATOM 813 CA GLU A 56 -8.613 0.513 12.181 1.00 0.00 C ATOM 814 C GLU A 56 -9.204 0.128 13.539 1.00 0.00 C ATOM 815 O GLU A 56 -9.882 -0.891 13.658 1.00 0.00 O ATOM 816 CB GLU A 56 -8.593 -0.686 11.232 1.00 0.00 C ATOM 817 CG GLU A 56 -7.959 -0.313 9.890 1.00 0.00 C ATOM 818 CD GLU A 56 -8.618 -1.078 8.740 1.00 0.00 C ATOM 819 OE1 GLU A 56 -9.778 -0.737 8.423 1.00 0.00 O ATOM 820 OE2 GLU A 56 -7.947 -1.987 8.206 1.00 0.00 O ATOM 0 H GLU A 56 -7.061 1.847 11.732 1.00 0.00 H new ATOM 0 HA GLU A 56 -9.248 1.278 11.734 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -8.035 -1.505 11.687 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -9.610 -1.044 11.071 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -8.059 0.759 9.722 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -6.892 -0.534 9.914 1.00 0.00 H new ATOM 827 N THR A 57 -8.926 0.964 14.528 1.00 0.00 N ATOM 828 CA THR A 57 -9.421 0.724 15.873 1.00 0.00 C ATOM 829 C THR A 57 -10.945 0.856 15.911 1.00 0.00 C ATOM 830 O THR A 57 -11.473 1.865 16.376 1.00 0.00 O ATOM 831 CB THR A 57 -8.704 1.687 16.820 1.00 0.00 C ATOM 832 OG1 THR A 57 -9.268 1.402 18.098 1.00 0.00 O ATOM 833 CG2 THR A 57 -9.081 3.148 16.565 1.00 0.00 C ATOM 0 H THR A 57 -8.364 1.809 14.425 1.00 0.00 H new ATOM 0 HA THR A 57 -9.206 -0.294 16.198 1.00 0.00 H new ATOM 0 HB THR A 57 -7.626 1.566 16.713 1.00 0.00 H new ATOM 0 HG1 THR A 57 -8.858 1.982 18.773 1.00 0.00 H new ATOM 0 HG21 THR A 57 -8.544 3.790 17.264 1.00 0.00 H new ATOM 0 HG22 THR A 57 -8.813 3.420 15.544 1.00 0.00 H new ATOM 0 HG23 THR A 57 -10.154 3.277 16.705 1.00 0.00 H new ATOM 841 N ASN A 58 -11.609 -0.178 15.415 1.00 0.00 N ATOM 842 CA ASN A 58 -13.062 -0.190 15.387 1.00 0.00 C ATOM 843 C ASN A 58 -13.561 0.972 14.526 1.00 0.00 C ATOM 844 O ASN A 58 -13.327 2.135 14.852 1.00 0.00 O ATOM 845 CB ASN A 58 -13.642 -0.021 16.792 1.00 0.00 C ATOM 846 CG ASN A 58 -13.774 -1.372 17.498 1.00 0.00 C ATOM 847 OD1 ASN A 58 -13.517 -2.423 16.934 1.00 0.00 O ATOM 848 ND2 ASN A 58 -14.187 -1.286 18.759 1.00 0.00 N ATOM 0 H ASN A 58 -11.168 -1.013 15.030 1.00 0.00 H new ATOM 0 HA ASN A 58 -13.383 -1.148 14.978 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -13.000 0.638 17.377 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -14.619 0.458 16.731 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -14.306 -2.132 19.315 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -14.385 -0.374 19.170 1.00 0.00 H new ATOM 855 N ILE A 59 -14.238 0.618 13.444 1.00 0.00 N ATOM 856 CA ILE A 59 -14.772 1.617 12.534 1.00 0.00 C ATOM 857 C ILE A 59 -16.212 1.945 12.932 1.00 0.00 C ATOM 858 O ILE A 59 -16.892 1.125 13.547 1.00 0.00 O ATOM 859 CB ILE A 59 -14.624 1.154 11.084 1.00 0.00 C ATOM 860 CG1 ILE A 59 -15.455 -0.104 10.822 1.00 0.00 C ATOM 861 CG2 ILE A 59 -13.152 0.954 10.719 1.00 0.00 C ATOM 862 CD1 ILE A 59 -16.203 0.000 9.491 1.00 0.00 C ATOM 0 H ILE A 59 -14.429 -0.348 13.177 1.00 0.00 H new ATOM 0 HA ILE A 59 -14.202 2.543 12.608 1.00 0.00 H new ATOM 0 HB ILE A 59 -15.013 1.938 10.435 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -14.804 -0.978 10.810 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -16.168 -0.249 11.634 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -13.076 0.625 9.683 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -12.616 1.895 10.841 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -12.714 0.199 11.373 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -16.786 -0.907 9.329 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -16.871 0.861 9.515 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -15.486 0.120 8.679 1.00 0.00 H new ATOM 874 N PRO A 60 -16.646 3.177 12.555 1.00 0.00 N ATOM 875 CA PRO A 60 -17.994 3.624 12.865 1.00 0.00 C ATOM 876 C PRO A 60 -19.020 2.946 11.955 1.00 0.00 C ATOM 877 O PRO A 60 -19.330 3.453 10.878 1.00 0.00 O ATOM 878 CB PRO A 60 -17.957 5.134 12.697 1.00 0.00 C ATOM 879 CG PRO A 60 -16.727 5.429 11.854 1.00 0.00 C ATOM 880 CD PRO A 60 -15.869 4.175 11.826 1.00 0.00 C ATOM 0 HA PRO A 60 -18.303 3.357 13.876 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -18.862 5.495 12.208 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -17.897 5.633 13.664 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -17.017 5.716 10.843 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -16.168 6.265 12.274 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -15.671 3.853 10.803 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -14.902 4.346 12.299 1.00 0.00 H new ATOM 888 N ASN A 61 -19.518 1.810 12.420 1.00 0.00 N ATOM 889 CA ASN A 61 -20.502 1.057 11.661 1.00 0.00 C ATOM 890 C ASN A 61 -21.896 1.619 11.944 1.00 0.00 C ATOM 891 O ASN A 61 -22.063 2.460 12.826 1.00 0.00 O ATOM 892 CB ASN A 61 -20.496 -0.419 12.063 1.00 0.00 C ATOM 893 CG ASN A 61 -21.178 -1.280 10.997 1.00 0.00 C ATOM 894 OD1 ASN A 61 -21.416 -0.856 9.879 1.00 0.00 O ATOM 895 ND2 ASN A 61 -21.479 -2.509 11.406 1.00 0.00 N ATOM 0 H ASN A 61 -19.258 1.392 13.314 1.00 0.00 H new ATOM 0 HA ASN A 61 -20.251 1.143 10.604 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -19.470 -0.756 12.206 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -21.008 -0.542 13.017 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -21.937 -3.161 10.769 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -21.251 -2.800 12.357 1.00 0.00 H new ATOM 902 N SER A 62 -22.862 1.132 11.179 1.00 0.00 N ATOM 903 CA SER A 62 -24.237 1.575 11.337 1.00 0.00 C ATOM 904 C SER A 62 -25.196 0.497 10.829 1.00 0.00 C ATOM 905 O SER A 62 -24.819 -0.336 10.006 1.00 0.00 O ATOM 906 CB SER A 62 -24.480 2.892 10.597 1.00 0.00 C ATOM 907 OG SER A 62 -24.412 4.016 11.471 1.00 0.00 O ATOM 0 H SER A 62 -22.720 0.435 10.448 1.00 0.00 H new ATOM 0 HA SER A 62 -24.421 1.746 12.398 1.00 0.00 H new ATOM 0 HB2 SER A 62 -23.741 3.004 9.804 1.00 0.00 H new ATOM 0 HB3 SER A 62 -25.459 2.864 10.118 1.00 0.00 H new ATOM 0 HG SER A 62 -23.686 3.885 12.116 1.00 0.00 H new ATOM 913 N HIS A 63 -26.417 0.547 11.340 1.00 0.00 N ATOM 914 CA HIS A 63 -27.433 -0.415 10.949 1.00 0.00 C ATOM 915 C HIS A 63 -28.173 0.095 9.711 1.00 0.00 C ATOM 916 O HIS A 63 -29.208 0.750 9.828 1.00 0.00 O ATOM 917 CB HIS A 63 -28.372 -0.720 12.118 1.00 0.00 C ATOM 918 CG HIS A 63 -29.135 -2.015 11.970 1.00 0.00 C ATOM 919 ND1 HIS A 63 -30.428 -2.180 12.437 1.00 0.00 N ATOM 920 CD2 HIS A 63 -28.776 -3.202 11.403 1.00 0.00 C ATOM 921 CE1 HIS A 63 -30.818 -3.416 12.159 1.00 0.00 C ATOM 922 NE2 HIS A 63 -29.792 -4.047 11.519 1.00 0.00 N ATOM 0 H HIS A 63 -26.726 1.239 12.022 1.00 0.00 H new ATOM 0 HA HIS A 63 -26.960 -1.361 10.683 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -27.790 -0.756 13.039 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -29.083 0.099 12.223 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -27.825 -3.418 10.938 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -31.779 -3.847 12.397 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -29.804 -5.011 11.184 1.00 0.00 H new ATOM 930 N HIS A 64 -27.615 -0.224 8.553 1.00 0.00 N ATOM 931 CA HIS A 64 -28.209 0.194 7.295 1.00 0.00 C ATOM 932 C HIS A 64 -28.121 -0.948 6.281 1.00 0.00 C ATOM 933 O HIS A 64 -27.378 -1.908 6.484 1.00 0.00 O ATOM 934 CB HIS A 64 -27.561 1.485 6.791 1.00 0.00 C ATOM 935 CG HIS A 64 -28.433 2.283 5.850 1.00 0.00 C ATOM 936 ND1 HIS A 64 -29.699 2.724 6.194 1.00 0.00 N ATOM 937 CD2 HIS A 64 -28.207 2.715 4.576 1.00 0.00 C ATOM 938 CE1 HIS A 64 -30.204 3.389 5.165 1.00 0.00 C ATOM 939 NE2 HIS A 64 -29.278 3.382 4.164 1.00 0.00 N ATOM 0 H HIS A 64 -26.757 -0.768 8.459 1.00 0.00 H new ATOM 0 HA HIS A 64 -29.265 0.420 7.445 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -27.303 2.108 7.647 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -26.628 1.238 6.284 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -27.309 2.543 4.001 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -31.178 3.855 5.126 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -29.390 3.818 3.249 1.00 0.00 H new ATOM 947 N HIS A 65 -28.890 -0.808 5.211 1.00 0.00 N ATOM 948 CA HIS A 65 -28.908 -1.817 4.165 1.00 0.00 C ATOM 949 C HIS A 65 -29.252 -1.161 2.826 1.00 0.00 C ATOM 950 O HIS A 65 -29.804 -0.062 2.793 1.00 0.00 O ATOM 951 CB HIS A 65 -29.860 -2.958 4.528 1.00 0.00 C ATOM 952 CG HIS A 65 -29.217 -4.324 4.504 1.00 0.00 C ATOM 953 ND1 HIS A 65 -29.278 -5.200 5.574 1.00 0.00 N ATOM 954 CD2 HIS A 65 -28.501 -4.956 3.530 1.00 0.00 C ATOM 955 CE1 HIS A 65 -28.625 -6.306 5.248 1.00 0.00 C ATOM 956 NE2 HIS A 65 -28.143 -6.152 3.981 1.00 0.00 N ATOM 0 H HIS A 65 -29.505 -0.011 5.046 1.00 0.00 H new ATOM 0 HA HIS A 65 -27.919 -2.264 4.068 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -30.266 -2.776 5.523 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -30.701 -2.951 3.834 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -28.265 -4.552 2.557 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -28.497 -7.176 5.875 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -27.597 -6.842 3.465 1.00 0.00 H new ATOM 964 N HIS A 66 -28.911 -1.863 1.755 1.00 0.00 N ATOM 965 CA HIS A 66 -29.176 -1.363 0.417 1.00 0.00 C ATOM 966 C HIS A 66 -30.090 -2.341 -0.324 1.00 0.00 C ATOM 967 O HIS A 66 -30.064 -2.410 -1.552 1.00 0.00 O ATOM 968 CB HIS A 66 -27.870 -1.089 -0.330 1.00 0.00 C ATOM 969 CG HIS A 66 -27.039 0.020 0.271 1.00 0.00 C ATOM 970 ND1 HIS A 66 -27.205 1.350 -0.071 1.00 0.00 N ATOM 971 CD2 HIS A 66 -26.036 -0.018 1.195 1.00 0.00 C ATOM 972 CE1 HIS A 66 -26.336 2.072 0.621 1.00 0.00 C ATOM 973 NE2 HIS A 66 -25.612 1.222 1.405 1.00 0.00 N ATOM 0 H HIS A 66 -28.453 -2.774 1.787 1.00 0.00 H new ATOM 0 HA HIS A 66 -29.697 -0.408 0.478 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -27.277 -2.003 -0.351 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -28.102 -0.836 -1.365 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -25.652 -0.906 1.674 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -26.221 3.145 0.573 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -24.868 1.495 2.047 1.00 0.00 H new TER 981 HIS A 66