USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 581 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 NoAdj-H: A 50 HIS HD1 : A 50 HIS ND1 : A 601 ZNZN :(H bumps) USER MOD NoAdj-H: A 53 HIS HD1 : A 53 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 17 THR OG1 : rot -120:sc= -0.222 USER MOD Set 1.2: A 24 GLN : amide:sc= -1.06 K(o=-1.3,f=-4.6!) 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 -2:sc= 0.908 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 21:sc= 0.225 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0.154 X(o=0.15,f=-0.055) USER MOD Single : A 36 ASN : amide:sc= -0.345 X(o=-0.34,f=-0.45) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.0192 K(o=-0.019,f=-0.6) USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 SER OG : rot -159:sc= -2.52! USER MOD Single : A 54 ASN :FLIP amide:sc= -0.391 F(o=-1.2,f=-0.39) USER MOD Single : A 57 MET CE :methyl -166:sc= 0 (180deg=-0.166) USER MOD Single : A 58 SER OG : rot 81:sc= 0.8 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc=-0.00426 K(o=-0.0043,f=-1.2) USER MOD Single : A 64 ASN : amide:sc= -0.822 K(o=-0.82,f=-2.6!) USER MOD Single : A 65 ASN : amide:sc= -2.33! C(o=-2.3!,f=-2.3!) USER MOD Single : A 71 GLN : amide:sc= -6.08! C(o=-6.1!,f=-8!) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 GLN : amide:sc= -1.52 K(o=-1.5,f=-2.5!) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= -0.212 (180deg=-0.212) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.057 -36.790 25.033 1.00 0.00 N ATOM 2 CA GLY A 1 -15.657 -36.417 24.940 1.00 0.00 C ATOM 3 C GLY A 1 -15.237 -36.092 23.520 1.00 0.00 C ATOM 4 O GLY A 1 -15.612 -36.792 22.579 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.295 -37.002 26.023 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.649 -36.004 24.696 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.232 -37.631 24.447 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.471 -35.553 25.577 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.041 -37.232 25.320 1.00 0.00 H new ATOM 8 N SER A 2 -14.457 -35.027 23.365 1.00 0.00 N ATOM 9 CA SER A 2 -13.990 -34.608 22.049 1.00 0.00 C ATOM 10 C SER A 2 -12.996 -33.456 22.167 1.00 0.00 C ATOM 11 O SER A 2 -13.374 -32.324 22.467 1.00 0.00 O ATOM 12 CB SER A 2 -15.173 -34.188 21.174 1.00 0.00 C ATOM 13 OG SER A 2 -14.870 -34.343 19.798 1.00 0.00 O ATOM 0 H SER A 2 -14.135 -34.439 24.134 1.00 0.00 H new ATOM 0 HA SER A 2 -13.486 -35.455 21.583 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.047 -34.788 21.427 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.430 -33.148 21.378 1.00 0.00 H new ATOM 0 HG SER A 2 -15.642 -34.070 19.260 1.00 0.00 H new ATOM 19 N SER A 3 -11.723 -33.755 21.928 1.00 0.00 N ATOM 20 CA SER A 3 -10.673 -32.746 22.011 1.00 0.00 C ATOM 21 C SER A 3 -10.017 -32.532 20.650 1.00 0.00 C ATOM 22 O SER A 3 -10.012 -33.425 19.804 1.00 0.00 O ATOM 23 CB SER A 3 -9.619 -33.160 23.039 1.00 0.00 C ATOM 24 OG SER A 3 -8.625 -32.161 23.181 1.00 0.00 O ATOM 0 H SER A 3 -11.394 -34.687 21.676 1.00 0.00 H new ATOM 0 HA SER A 3 -11.129 -31.808 22.327 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.097 -33.341 24.002 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.155 -34.097 22.732 1.00 0.00 H new ATOM 0 HG SER A 3 -7.964 -32.449 23.845 1.00 0.00 H new ATOM 30 N GLY A 4 -9.463 -31.341 20.448 1.00 0.00 N ATOM 31 CA GLY A 4 -8.811 -31.029 19.189 1.00 0.00 C ATOM 32 C GLY A 4 -7.855 -29.859 19.305 1.00 0.00 C ATOM 33 O GLY A 4 -7.829 -29.168 20.324 1.00 0.00 O ATOM 0 H GLY A 4 -9.454 -30.586 21.134 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.266 -31.906 18.839 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.568 -30.803 18.438 1.00 0.00 H new ATOM 37 N SER A 5 -7.066 -29.635 18.259 1.00 0.00 N ATOM 38 CA SER A 5 -6.099 -28.544 18.250 1.00 0.00 C ATOM 39 C SER A 5 -5.668 -28.211 16.825 1.00 0.00 C ATOM 40 O SER A 5 -5.101 -29.050 16.125 1.00 0.00 O ATOM 41 CB SER A 5 -4.876 -28.910 19.093 1.00 0.00 C ATOM 42 OG SER A 5 -4.004 -29.769 18.379 1.00 0.00 O ATOM 0 H SER A 5 -7.078 -30.195 17.407 1.00 0.00 H new ATOM 0 HA SER A 5 -6.578 -27.665 18.681 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.344 -28.003 19.380 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.197 -29.396 20.014 1.00 0.00 H new ATOM 0 HG SER A 5 -4.391 -29.972 17.502 1.00 0.00 H new ATOM 48 N SER A 6 -5.942 -26.981 16.402 1.00 0.00 N ATOM 49 CA SER A 6 -5.587 -26.538 15.059 1.00 0.00 C ATOM 50 C SER A 6 -5.266 -25.046 15.047 1.00 0.00 C ATOM 51 O SER A 6 -5.693 -24.301 15.927 1.00 0.00 O ATOM 52 CB SER A 6 -6.727 -26.834 14.083 1.00 0.00 C ATOM 53 OG SER A 6 -6.957 -28.228 13.976 1.00 0.00 O ATOM 0 H SER A 6 -6.409 -26.274 16.970 1.00 0.00 H new ATOM 0 HA SER A 6 -4.699 -27.086 14.745 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.637 -26.337 14.420 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.485 -26.426 13.102 1.00 0.00 H new ATOM 0 HG SER A 6 -7.691 -28.391 13.348 1.00 0.00 H new ATOM 59 N GLY A 7 -4.508 -24.619 14.041 1.00 0.00 N ATOM 60 CA GLY A 7 -4.142 -23.219 13.932 1.00 0.00 C ATOM 61 C GLY A 7 -2.952 -23.000 13.018 1.00 0.00 C ATOM 62 O GLY A 7 -1.869 -23.531 13.262 1.00 0.00 O ATOM 0 H GLY A 7 -4.141 -25.217 13.301 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.994 -22.652 13.556 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.912 -22.829 14.923 1.00 0.00 H new ATOM 66 N MET A 8 -3.153 -22.218 11.963 1.00 0.00 N ATOM 67 CA MET A 8 -2.087 -21.932 11.010 1.00 0.00 C ATOM 68 C MET A 8 -1.679 -20.463 11.076 1.00 0.00 C ATOM 69 O MET A 8 -2.144 -19.644 10.283 1.00 0.00 O ATOM 70 CB MET A 8 -2.535 -22.285 9.591 1.00 0.00 C ATOM 71 CG MET A 8 -1.564 -21.825 8.515 1.00 0.00 C ATOM 72 SD MET A 8 -1.900 -22.574 6.910 1.00 0.00 S ATOM 73 CE MET A 8 -2.618 -21.188 6.032 1.00 0.00 C ATOM 0 H MET A 8 -4.044 -21.771 11.746 1.00 0.00 H new ATOM 0 HA MET A 8 -1.224 -22.543 11.274 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.662 -23.365 9.517 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.511 -21.836 9.405 1.00 0.00 H new ATOM 0 HG2 MET A 8 -1.617 -20.740 8.423 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.547 -22.070 8.820 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.879 -21.495 5.019 1.00 0.00 H new ATOM 0 HE2 MET A 8 -3.515 -20.853 6.553 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.897 -20.372 5.989 1.00 0.00 H new ATOM 83 N TRP A 9 -0.809 -20.138 12.025 1.00 0.00 N ATOM 84 CA TRP A 9 -0.339 -18.768 12.193 1.00 0.00 C ATOM 85 C TRP A 9 0.371 -18.277 10.937 1.00 0.00 C ATOM 86 O TRP A 9 0.954 -19.067 10.194 1.00 0.00 O ATOM 87 CB TRP A 9 0.602 -18.674 13.396 1.00 0.00 C ATOM 88 CG TRP A 9 0.022 -19.253 14.651 1.00 0.00 C ATOM 89 CD1 TRP A 9 -0.053 -20.575 14.984 1.00 0.00 C ATOM 90 CD2 TRP A 9 -0.565 -18.529 15.737 1.00 0.00 C ATOM 91 NE1 TRP A 9 -0.652 -20.716 16.213 1.00 0.00 N ATOM 92 CE2 TRP A 9 -0.974 -19.476 16.696 1.00 0.00 C ATOM 93 CE3 TRP A 9 -0.783 -17.172 15.994 1.00 0.00 C ATOM 94 CZ2 TRP A 9 -1.589 -19.108 17.890 1.00 0.00 C ATOM 95 CZ3 TRP A 9 -1.393 -16.809 17.179 1.00 0.00 C ATOM 96 CH2 TRP A 9 -1.790 -17.773 18.116 1.00 0.00 C ATOM 0 H TRP A 9 -0.415 -20.804 12.690 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.207 -18.132 12.368 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.532 -19.192 13.162 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.854 -17.628 13.570 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.305 -21.390 14.372 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.828 -21.601 16.688 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.480 -16.421 15.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.897 -19.850 18.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -1.567 -15.764 17.387 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -2.263 -17.456 19.034 1.00 0.00 H new ATOM 107 N SER A 10 0.319 -16.970 10.704 1.00 0.00 N ATOM 108 CA SER A 10 0.955 -16.375 9.535 1.00 0.00 C ATOM 109 C SER A 10 2.450 -16.180 9.770 1.00 0.00 C ATOM 110 O SER A 10 2.869 -15.748 10.843 1.00 0.00 O ATOM 111 CB SER A 10 0.300 -15.033 9.199 1.00 0.00 C ATOM 112 OG SER A 10 0.499 -14.696 7.837 1.00 0.00 O ATOM 0 H SER A 10 -0.158 -16.302 11.310 1.00 0.00 H new ATOM 0 HA SER A 10 0.823 -17.056 8.694 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.768 -15.082 9.413 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.717 -14.252 9.835 1.00 0.00 H new ATOM 0 HG SER A 10 0.070 -13.836 7.647 1.00 0.00 H new ATOM 118 N TRP A 11 3.247 -16.500 8.757 1.00 0.00 N ATOM 119 CA TRP A 11 4.696 -16.361 8.853 1.00 0.00 C ATOM 120 C TRP A 11 5.162 -15.063 8.203 1.00 0.00 C ATOM 121 O TRP A 11 4.347 -14.235 7.795 1.00 0.00 O ATOM 122 CB TRP A 11 5.389 -17.554 8.192 1.00 0.00 C ATOM 123 CG TRP A 11 4.582 -18.174 7.091 1.00 0.00 C ATOM 124 CD1 TRP A 11 4.366 -17.660 5.844 1.00 0.00 C ATOM 125 CD2 TRP A 11 3.883 -19.422 7.139 1.00 0.00 C ATOM 126 NE1 TRP A 11 3.575 -18.514 5.114 1.00 0.00 N ATOM 127 CE2 TRP A 11 3.266 -19.602 5.886 1.00 0.00 C ATOM 128 CE3 TRP A 11 3.720 -20.406 8.118 1.00 0.00 C ATOM 129 CZ2 TRP A 11 2.498 -20.726 5.589 1.00 0.00 C ATOM 130 CZ3 TRP A 11 2.958 -21.520 7.822 1.00 0.00 C ATOM 131 CH2 TRP A 11 2.355 -21.673 6.566 1.00 0.00 C ATOM 0 H TRP A 11 2.915 -16.857 7.861 1.00 0.00 H new ATOM 0 HA TRP A 11 4.964 -16.334 9.909 1.00 0.00 H new ATOM 0 HB2 TRP A 11 6.350 -17.231 7.791 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.598 -18.309 8.950 1.00 0.00 H new ATOM 0 HD1 TRP A 11 4.759 -16.720 5.485 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.268 -18.362 4.153 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.181 -20.298 9.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.032 -20.845 4.622 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.825 -22.286 8.571 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.766 -22.556 6.366 1.00 0.00 H new ATOM 142 N ASP A 12 6.476 -14.892 8.108 1.00 0.00 N ATOM 143 CA ASP A 12 7.050 -13.694 7.506 1.00 0.00 C ATOM 144 C ASP A 12 7.763 -14.031 6.200 1.00 0.00 C ATOM 145 O ASP A 12 8.871 -13.558 5.945 1.00 0.00 O ATOM 146 CB ASP A 12 8.025 -13.026 8.476 1.00 0.00 C ATOM 147 CG ASP A 12 9.383 -13.701 8.488 1.00 0.00 C ATOM 148 OD1 ASP A 12 9.444 -14.906 8.810 1.00 0.00 O ATOM 149 OD2 ASP A 12 10.384 -13.024 8.175 1.00 0.00 O ATOM 0 H ASP A 12 7.164 -15.568 8.440 1.00 0.00 H new ATOM 0 HA ASP A 12 6.237 -13.002 7.288 1.00 0.00 H new ATOM 0 HB2 ASP A 12 8.146 -11.978 8.201 1.00 0.00 H new ATOM 0 HB3 ASP A 12 7.604 -13.046 9.481 1.00 0.00 H new ATOM 154 N VAL A 13 7.120 -14.852 5.375 1.00 0.00 N ATOM 155 CA VAL A 13 7.692 -15.252 4.095 1.00 0.00 C ATOM 156 C VAL A 13 7.509 -14.161 3.046 1.00 0.00 C ATOM 157 O VAL A 13 7.167 -14.442 1.898 1.00 0.00 O ATOM 158 CB VAL A 13 7.056 -16.557 3.580 1.00 0.00 C ATOM 159 CG1 VAL A 13 7.196 -17.664 4.614 1.00 0.00 C ATOM 160 CG2 VAL A 13 5.595 -16.332 3.221 1.00 0.00 C ATOM 0 H VAL A 13 6.203 -15.253 5.571 1.00 0.00 H new ATOM 0 HA VAL A 13 8.757 -15.416 4.261 1.00 0.00 H new ATOM 0 HB VAL A 13 7.584 -16.867 2.678 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.741 -18.578 4.232 1.00 0.00 H new ATOM 0 HG12 VAL A 13 8.252 -17.842 4.816 1.00 0.00 H new ATOM 0 HG13 VAL A 13 6.695 -17.367 5.535 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.162 -17.264 2.859 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.051 -15.998 4.104 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.524 -15.573 2.442 1.00 0.00 H new ATOM 170 N GLU A 14 7.739 -12.915 3.449 1.00 0.00 N ATOM 171 CA GLU A 14 7.599 -11.782 2.542 1.00 0.00 C ATOM 172 C GLU A 14 8.946 -11.400 1.936 1.00 0.00 C ATOM 173 O GLU A 14 9.996 -11.615 2.544 1.00 0.00 O ATOM 174 CB GLU A 14 7.000 -10.582 3.279 1.00 0.00 C ATOM 175 CG GLU A 14 5.499 -10.686 3.493 1.00 0.00 C ATOM 176 CD GLU A 14 5.137 -11.571 4.669 1.00 0.00 C ATOM 177 OE1 GLU A 14 5.177 -11.078 5.816 1.00 0.00 O ATOM 178 OE2 GLU A 14 4.815 -12.756 4.444 1.00 0.00 O ATOM 0 H GLU A 14 8.023 -12.665 4.396 1.00 0.00 H new ATOM 0 HA GLU A 14 6.928 -12.076 1.735 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.490 -10.479 4.247 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.216 -9.675 2.715 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.089 -9.689 3.654 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.034 -11.080 2.590 1.00 0.00 H new ATOM 185 N CYS A 15 8.909 -10.833 0.736 1.00 0.00 N ATOM 186 CA CYS A 15 10.126 -10.421 0.046 1.00 0.00 C ATOM 187 C CYS A 15 9.894 -9.142 -0.751 1.00 0.00 C ATOM 188 O CYS A 15 8.852 -8.974 -1.385 1.00 0.00 O ATOM 189 CB CYS A 15 10.611 -11.535 -0.884 1.00 0.00 C ATOM 190 SG CYS A 15 9.539 -11.824 -2.311 1.00 0.00 S ATOM 0 H CYS A 15 8.049 -10.648 0.220 1.00 0.00 H new ATOM 0 HA CYS A 15 10.891 -10.225 0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.611 -11.288 -1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.695 -12.460 -0.313 1.00 0.00 H new ATOM 0 HG CYS A 15 8.807 -10.771 -2.524 1.00 0.00 H new ATOM 196 N ASP A 16 10.871 -8.242 -0.713 1.00 0.00 N ATOM 197 CA ASP A 16 10.773 -6.977 -1.432 1.00 0.00 C ATOM 198 C ASP A 16 9.458 -6.272 -1.113 1.00 0.00 C ATOM 199 O ASP A 16 8.884 -5.590 -1.964 1.00 0.00 O ATOM 200 CB ASP A 16 10.888 -7.211 -2.939 1.00 0.00 C ATOM 201 CG ASP A 16 12.185 -7.898 -3.320 1.00 0.00 C ATOM 202 OD1 ASP A 16 12.461 -8.987 -2.774 1.00 0.00 O ATOM 203 OD2 ASP A 16 12.923 -7.347 -4.163 1.00 0.00 O ATOM 0 H ASP A 16 11.739 -8.365 -0.192 1.00 0.00 H new ATOM 0 HA ASP A 16 11.595 -6.339 -1.108 1.00 0.00 H new ATOM 0 HB2 ASP A 16 10.047 -7.817 -3.275 1.00 0.00 H new ATOM 0 HB3 ASP A 16 10.820 -6.255 -3.459 1.00 0.00 H new ATOM 208 N THR A 17 8.984 -6.441 0.118 1.00 0.00 N ATOM 209 CA THR A 17 7.736 -5.823 0.548 1.00 0.00 C ATOM 210 C THR A 17 7.924 -4.334 0.818 1.00 0.00 C ATOM 211 O THR A 17 8.812 -3.938 1.573 1.00 0.00 O ATOM 212 CB THR A 17 7.184 -6.498 1.817 1.00 0.00 C ATOM 213 OG1 THR A 17 6.529 -7.724 1.474 1.00 0.00 O ATOM 214 CG2 THR A 17 6.207 -5.580 2.537 1.00 0.00 C ATOM 0 H THR A 17 9.446 -7.001 0.835 1.00 0.00 H new ATOM 0 HA THR A 17 7.021 -5.954 -0.265 1.00 0.00 H new ATOM 0 HB THR A 17 8.021 -6.707 2.484 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.591 -7.683 1.754 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.830 -6.078 3.430 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.716 -4.659 2.822 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.374 -5.344 1.875 1.00 0.00 H new ATOM 222 N CYS A 18 7.082 -3.514 0.198 1.00 0.00 N ATOM 223 CA CYS A 18 7.155 -2.069 0.372 1.00 0.00 C ATOM 224 C CYS A 18 7.298 -1.705 1.847 1.00 0.00 C ATOM 225 O CYS A 18 6.346 -1.817 2.619 1.00 0.00 O ATOM 226 CB CYS A 18 5.909 -1.400 -0.211 1.00 0.00 C ATOM 227 SG CYS A 18 5.790 0.384 0.136 1.00 0.00 S ATOM 0 H CYS A 18 6.341 -3.826 -0.430 1.00 0.00 H new ATOM 0 HA CYS A 18 8.035 -1.709 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.901 -1.550 -1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.024 -1.896 0.187 1.00 0.00 H new ATOM 232 N ALA A 19 8.493 -1.268 2.230 1.00 0.00 N ATOM 233 CA ALA A 19 8.760 -0.885 3.611 1.00 0.00 C ATOM 234 C ALA A 19 8.050 0.417 3.967 1.00 0.00 C ATOM 235 O ALA A 19 7.649 0.622 5.113 1.00 0.00 O ATOM 236 CB ALA A 19 10.258 -0.752 3.842 1.00 0.00 C ATOM 0 H ALA A 19 9.292 -1.170 1.603 1.00 0.00 H new ATOM 0 HA ALA A 19 8.372 -1.669 4.261 1.00 0.00 H new ATOM 0 HB1 ALA A 19 10.442 -0.466 4.877 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.744 -1.706 3.637 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.662 0.011 3.177 1.00 0.00 H new ATOM 242 N ILE A 20 7.900 1.292 2.979 1.00 0.00 N ATOM 243 CA ILE A 20 7.238 2.574 3.189 1.00 0.00 C ATOM 244 C ILE A 20 5.932 2.399 3.955 1.00 0.00 C ATOM 245 O ILE A 20 5.649 3.137 4.899 1.00 0.00 O ATOM 246 CB ILE A 20 6.946 3.282 1.853 1.00 0.00 C ATOM 247 CG1 ILE A 20 8.242 3.486 1.065 1.00 0.00 C ATOM 248 CG2 ILE A 20 6.255 4.615 2.100 1.00 0.00 C ATOM 249 CD1 ILE A 20 8.016 3.820 -0.393 1.00 0.00 C ATOM 0 H ILE A 20 8.228 1.137 2.026 1.00 0.00 H new ATOM 0 HA ILE A 20 7.920 3.189 3.775 1.00 0.00 H new ATOM 0 HB ILE A 20 6.279 2.653 1.263 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.817 4.288 1.528 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.845 2.581 1.133 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.055 5.103 1.146 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.315 4.446 2.625 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.899 5.252 2.706 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.977 3.951 -0.890 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.468 3.008 -0.872 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.439 4.742 -0.470 1.00 0.00 H new ATOM 261 N CYS A 21 5.138 1.416 3.544 1.00 0.00 N ATOM 262 CA CYS A 21 3.861 1.141 4.191 1.00 0.00 C ATOM 263 C CYS A 21 3.827 -0.279 4.747 1.00 0.00 C ATOM 264 O CYS A 21 2.911 -0.648 5.482 1.00 0.00 O ATOM 265 CB CYS A 21 2.711 1.341 3.202 1.00 0.00 C ATOM 266 SG CYS A 21 2.678 0.128 1.844 1.00 0.00 S ATOM 0 H CYS A 21 5.357 0.796 2.764 1.00 0.00 H new ATOM 0 HA CYS A 21 3.744 1.839 5.020 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.767 1.289 3.744 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.781 2.343 2.778 1.00 0.00 H new ATOM 271 N ARG A 22 4.833 -1.072 4.391 1.00 0.00 N ATOM 272 CA ARG A 22 4.918 -2.452 4.853 1.00 0.00 C ATOM 273 C ARG A 22 3.809 -3.301 4.238 1.00 0.00 C ATOM 274 O ARG A 22 3.231 -4.162 4.902 1.00 0.00 O ATOM 275 CB ARG A 22 4.830 -2.508 6.379 1.00 0.00 C ATOM 276 CG ARG A 22 5.802 -1.572 7.080 1.00 0.00 C ATOM 277 CD ARG A 22 7.239 -2.044 6.924 1.00 0.00 C ATOM 278 NE ARG A 22 7.591 -3.063 7.909 1.00 0.00 N ATOM 279 CZ ARG A 22 8.840 -3.342 8.265 1.00 0.00 C ATOM 280 NH1 ARG A 22 9.851 -2.679 7.720 1.00 0.00 N ATOM 281 NH2 ARG A 22 9.079 -4.284 9.168 1.00 0.00 N ATOM 0 H ARG A 22 5.600 -0.782 3.784 1.00 0.00 H new ATOM 0 HA ARG A 22 5.880 -2.856 4.536 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.814 -2.259 6.685 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.021 -3.529 6.708 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.701 -0.567 6.670 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.551 -1.511 8.139 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.382 -2.445 5.921 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.913 -1.193 7.026 1.00 0.00 H new ATOM 0 HE ARG A 22 6.836 -3.590 8.348 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.670 -1.953 7.026 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.809 -2.895 7.995 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.303 -4.795 9.590 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.038 -4.497 9.441 1.00 0.00 H new ATOM 295 N VAL A 23 3.518 -3.052 2.965 1.00 0.00 N ATOM 296 CA VAL A 23 2.479 -3.794 2.260 1.00 0.00 C ATOM 297 C VAL A 23 3.043 -4.494 1.029 1.00 0.00 C ATOM 298 O VAL A 23 4.025 -4.042 0.442 1.00 0.00 O ATOM 299 CB VAL A 23 1.325 -2.869 1.827 1.00 0.00 C ATOM 300 CG1 VAL A 23 0.214 -3.674 1.170 1.00 0.00 C ATOM 301 CG2 VAL A 23 0.795 -2.086 3.019 1.00 0.00 C ATOM 0 H VAL A 23 3.987 -2.343 2.401 1.00 0.00 H new ATOM 0 HA VAL A 23 2.096 -4.541 2.955 1.00 0.00 H new ATOM 0 HB VAL A 23 1.707 -2.157 1.095 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.592 -3.004 0.871 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.606 -4.185 0.291 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.169 -4.410 1.877 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.019 -1.438 2.695 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.428 -2.779 3.776 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.596 -1.479 3.441 1.00 0.00 H new ATOM 311 N GLN A 24 2.415 -5.600 0.645 1.00 0.00 N ATOM 312 CA GLN A 24 2.855 -6.364 -0.517 1.00 0.00 C ATOM 313 C GLN A 24 2.950 -5.472 -1.750 1.00 0.00 C ATOM 314 O GLN A 24 1.935 -5.066 -2.316 1.00 0.00 O ATOM 315 CB GLN A 24 1.895 -7.524 -0.785 1.00 0.00 C ATOM 316 CG GLN A 24 1.952 -8.617 0.270 1.00 0.00 C ATOM 317 CD GLN A 24 3.362 -9.113 0.521 1.00 0.00 C ATOM 318 OE1 GLN A 24 3.800 -9.222 1.666 1.00 0.00 O ATOM 319 NE2 GLN A 24 4.083 -9.417 -0.553 1.00 0.00 N ATOM 0 H GLN A 24 1.600 -5.987 1.121 1.00 0.00 H new ATOM 0 HA GLN A 24 3.846 -6.764 -0.303 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.877 -7.137 -0.841 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.125 -7.958 -1.758 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.533 -8.239 1.202 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.327 -9.453 -0.044 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.680 -9.312 -1.484 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.039 -9.756 -0.446 1.00 0.00 H new ATOM 328 N VAL A 25 4.177 -5.169 -2.162 1.00 0.00 N ATOM 329 CA VAL A 25 4.406 -4.326 -3.329 1.00 0.00 C ATOM 330 C VAL A 25 3.558 -4.782 -4.512 1.00 0.00 C ATOM 331 O VAL A 25 3.187 -3.981 -5.368 1.00 0.00 O ATOM 332 CB VAL A 25 5.889 -4.330 -3.743 1.00 0.00 C ATOM 333 CG1 VAL A 25 6.369 -5.750 -3.999 1.00 0.00 C ATOM 334 CG2 VAL A 25 6.102 -3.457 -4.971 1.00 0.00 C ATOM 0 H VAL A 25 5.028 -5.495 -1.704 1.00 0.00 H new ATOM 0 HA VAL A 25 4.118 -3.313 -3.048 1.00 0.00 H new ATOM 0 HB VAL A 25 6.477 -3.916 -2.924 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.419 -5.732 -4.290 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.254 -6.342 -3.091 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.778 -6.195 -4.799 1.00 0.00 H new ATOM 0 HG21 VAL A 25 7.156 -3.472 -5.249 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.503 -3.839 -5.798 1.00 0.00 H new ATOM 0 HG23 VAL A 25 5.800 -2.434 -4.747 1.00 0.00 H new ATOM 344 N MET A 26 3.256 -6.076 -4.551 1.00 0.00 N ATOM 345 CA MET A 26 2.450 -6.639 -5.628 1.00 0.00 C ATOM 346 C MET A 26 0.991 -6.216 -5.494 1.00 0.00 C ATOM 347 O MET A 26 0.287 -6.054 -6.492 1.00 0.00 O ATOM 348 CB MET A 26 2.552 -8.166 -5.626 1.00 0.00 C ATOM 349 CG MET A 26 3.944 -8.682 -5.954 1.00 0.00 C ATOM 350 SD MET A 26 4.183 -8.960 -7.720 1.00 0.00 S ATOM 351 CE MET A 26 5.966 -9.103 -7.801 1.00 0.00 C ATOM 0 H MET A 26 3.557 -6.753 -3.850 1.00 0.00 H new ATOM 0 HA MET A 26 2.835 -6.257 -6.573 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.256 -8.541 -4.646 1.00 0.00 H new ATOM 0 HB3 MET A 26 1.844 -8.570 -6.349 1.00 0.00 H new ATOM 0 HG2 MET A 26 4.686 -7.966 -5.599 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.118 -9.614 -5.417 1.00 0.00 H new ATOM 0 HE1 MET A 26 6.271 -9.278 -8.833 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.422 -8.181 -7.439 1.00 0.00 H new ATOM 0 HE3 MET A 26 6.293 -9.937 -7.180 1.00 0.00 H new ATOM 361 N ASP A 27 0.542 -6.037 -4.257 1.00 0.00 N ATOM 362 CA ASP A 27 -0.833 -5.632 -3.993 1.00 0.00 C ATOM 363 C ASP A 27 -0.900 -4.159 -3.599 1.00 0.00 C ATOM 364 O ASP A 27 0.115 -3.551 -3.259 1.00 0.00 O ATOM 365 CB ASP A 27 -1.439 -6.496 -2.886 1.00 0.00 C ATOM 366 CG ASP A 27 -1.210 -7.977 -3.117 1.00 0.00 C ATOM 367 OD1 ASP A 27 -1.219 -8.402 -4.291 1.00 0.00 O ATOM 368 OD2 ASP A 27 -1.023 -8.711 -2.124 1.00 0.00 O ATOM 0 H ASP A 27 1.111 -6.166 -3.420 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.408 -5.772 -4.908 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.006 -6.210 -1.927 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.510 -6.302 -2.823 1.00 0.00 H new ATOM 373 N ALA A 28 -2.101 -3.592 -3.649 1.00 0.00 N ATOM 374 CA ALA A 28 -2.299 -2.192 -3.297 1.00 0.00 C ATOM 375 C ALA A 28 -2.029 -1.955 -1.816 1.00 0.00 C ATOM 376 O ALA A 28 -2.128 -2.873 -1.001 1.00 0.00 O ATOM 377 CB ALA A 28 -3.712 -1.753 -3.655 1.00 0.00 C ATOM 0 H ALA A 28 -2.951 -4.081 -3.930 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.589 -1.595 -3.869 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.846 -0.705 -3.387 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.871 -1.877 -4.726 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.432 -2.363 -3.109 1.00 0.00 H new ATOM 383 N CYS A 29 -1.687 -0.717 -1.472 1.00 0.00 N ATOM 384 CA CYS A 29 -1.401 -0.359 -0.088 1.00 0.00 C ATOM 385 C CYS A 29 -2.692 -0.166 0.702 1.00 0.00 C ATOM 386 O CYS A 29 -3.783 -0.131 0.131 1.00 0.00 O ATOM 387 CB CYS A 29 -0.561 0.919 -0.034 1.00 0.00 C ATOM 388 SG CYS A 29 -1.355 2.364 -0.808 1.00 0.00 S ATOM 0 H CYS A 29 -1.601 0.055 -2.133 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.838 -1.176 0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.342 1.153 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.393 0.735 -0.527 1.00 0.00 H new ATOM 393 N LEU A 30 -2.560 -0.041 2.018 1.00 0.00 N ATOM 394 CA LEU A 30 -3.716 0.149 2.887 1.00 0.00 C ATOM 395 C LEU A 30 -4.443 1.447 2.552 1.00 0.00 C ATOM 396 O LEU A 30 -5.577 1.663 2.979 1.00 0.00 O ATOM 397 CB LEU A 30 -3.280 0.160 4.353 1.00 0.00 C ATOM 398 CG LEU A 30 -3.129 -1.209 5.019 1.00 0.00 C ATOM 399 CD1 LEU A 30 -2.439 -1.073 6.368 1.00 0.00 C ATOM 400 CD2 LEU A 30 -4.487 -1.877 5.178 1.00 0.00 C ATOM 0 H LEU A 30 -1.665 -0.068 2.506 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.402 -0.682 2.724 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.326 0.683 4.424 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.005 0.741 4.923 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.510 -1.837 4.379 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.340 -2.057 6.827 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.450 -0.637 6.228 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.032 -0.428 7.016 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.361 -2.850 5.653 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.130 -1.251 5.797 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.945 -2.009 4.198 1.00 0.00 H new ATOM 412 N ARG A 31 -3.783 2.307 1.783 1.00 0.00 N ATOM 413 CA ARG A 31 -4.366 3.583 1.389 1.00 0.00 C ATOM 414 C ARG A 31 -5.161 3.441 0.094 1.00 0.00 C ATOM 415 O ARG A 31 -6.201 4.077 -0.082 1.00 0.00 O ATOM 416 CB ARG A 31 -3.271 4.637 1.214 1.00 0.00 C ATOM 417 CG ARG A 31 -2.349 4.762 2.416 1.00 0.00 C ATOM 418 CD ARG A 31 -1.115 3.885 2.265 1.00 0.00 C ATOM 419 NE ARG A 31 0.005 4.375 3.063 1.00 0.00 N ATOM 420 CZ ARG A 31 0.066 4.271 4.386 1.00 0.00 C ATOM 421 NH1 ARG A 31 -0.924 3.697 5.055 1.00 0.00 N ATOM 422 NH2 ARG A 31 1.120 4.741 5.042 1.00 0.00 N ATOM 0 H ARG A 31 -2.844 2.143 1.421 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.045 3.902 2.180 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.676 4.389 0.335 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.736 5.604 1.021 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.045 5.802 2.536 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.888 4.481 3.321 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.356 2.865 2.566 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.823 3.847 1.215 1.00 0.00 H new ATOM 0 HE ARG A 31 0.783 4.822 2.578 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.735 3.334 4.554 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.875 3.618 6.071 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.884 5.182 4.530 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.166 4.661 6.058 1.00 0.00 H new ATOM 436 N CYS A 32 -4.664 2.603 -0.810 1.00 0.00 N ATOM 437 CA CYS A 32 -5.326 2.378 -2.089 1.00 0.00 C ATOM 438 C CYS A 32 -6.361 1.261 -1.977 1.00 0.00 C ATOM 439 O CYS A 32 -7.320 1.213 -2.746 1.00 0.00 O ATOM 440 CB CYS A 32 -4.296 2.027 -3.165 1.00 0.00 C ATOM 441 SG CYS A 32 -3.222 3.417 -3.647 1.00 0.00 S ATOM 0 H CYS A 32 -3.805 2.069 -0.680 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.838 3.298 -2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.673 1.209 -2.804 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.819 1.663 -4.049 1.00 0.00 H new ATOM 446 N GLN A 33 -6.157 0.368 -1.014 1.00 0.00 N ATOM 447 CA GLN A 33 -7.072 -0.747 -0.802 1.00 0.00 C ATOM 448 C GLN A 33 -8.359 -0.276 -0.133 1.00 0.00 C ATOM 449 O GLN A 33 -9.436 -0.814 -0.388 1.00 0.00 O ATOM 450 CB GLN A 33 -6.405 -1.826 0.053 1.00 0.00 C ATOM 451 CG GLN A 33 -5.343 -2.620 -0.690 1.00 0.00 C ATOM 452 CD GLN A 33 -5.126 -3.999 -0.099 1.00 0.00 C ATOM 453 OE1 GLN A 33 -5.993 -4.869 -0.188 1.00 0.00 O ATOM 454 NE2 GLN A 33 -3.963 -4.207 0.508 1.00 0.00 N ATOM 0 H GLN A 33 -5.367 0.395 -0.369 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.323 -1.168 -1.776 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -5.952 -1.357 0.926 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -7.169 -2.511 0.420 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.634 -2.719 -1.736 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.403 -2.069 -0.671 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.273 -3.458 0.559 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.760 -5.116 0.923 1.00 0.00 H new ATOM 463 N ALA A 34 -8.240 0.733 0.724 1.00 0.00 N ATOM 464 CA ALA A 34 -9.394 1.278 1.428 1.00 0.00 C ATOM 465 C ALA A 34 -10.109 2.326 0.582 1.00 0.00 C ATOM 466 O ALA A 34 -11.338 2.384 0.558 1.00 0.00 O ATOM 467 CB ALA A 34 -8.966 1.876 2.760 1.00 0.00 C ATOM 0 H ALA A 34 -7.356 1.189 0.947 1.00 0.00 H new ATOM 0 HA ALA A 34 -10.092 0.462 1.616 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -9.838 2.279 3.275 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.507 1.102 3.375 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -8.246 2.675 2.585 1.00 0.00 H new ATOM 473 N GLU A 35 -9.331 3.152 -0.111 1.00 0.00 N ATOM 474 CA GLU A 35 -9.892 4.198 -0.958 1.00 0.00 C ATOM 475 C GLU A 35 -10.400 3.619 -2.275 1.00 0.00 C ATOM 476 O GLU A 35 -11.097 4.292 -3.033 1.00 0.00 O ATOM 477 CB GLU A 35 -8.844 5.278 -1.234 1.00 0.00 C ATOM 478 CG GLU A 35 -8.428 6.053 0.005 1.00 0.00 C ATOM 479 CD GLU A 35 -7.340 7.071 -0.281 1.00 0.00 C ATOM 480 OE1 GLU A 35 -6.208 6.655 -0.603 1.00 0.00 O ATOM 481 OE2 GLU A 35 -7.623 8.283 -0.184 1.00 0.00 O ATOM 0 H GLU A 35 -8.312 3.117 -0.102 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.734 4.645 -0.429 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.962 4.813 -1.674 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.239 5.975 -1.973 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.298 6.563 0.419 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.076 5.355 0.765 1.00 0.00 H new ATOM 488 N ASN A 36 -10.045 2.366 -2.539 1.00 0.00 N ATOM 489 CA ASN A 36 -10.464 1.695 -3.765 1.00 0.00 C ATOM 490 C ASN A 36 -9.763 2.295 -4.980 1.00 0.00 C ATOM 491 O ASN A 36 -10.365 2.456 -6.042 1.00 0.00 O ATOM 492 CB ASN A 36 -11.981 1.798 -3.935 1.00 0.00 C ATOM 493 CG ASN A 36 -12.504 0.885 -5.026 1.00 0.00 C ATOM 494 OD1 ASN A 36 -12.953 1.346 -6.075 1.00 0.00 O ATOM 495 ND2 ASN A 36 -12.449 -0.420 -4.782 1.00 0.00 N ATOM 0 H ASN A 36 -9.469 1.795 -1.921 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.184 0.644 -3.688 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -12.467 1.548 -2.992 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -12.248 2.829 -4.168 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -12.787 -1.084 -5.479 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -12.069 -0.758 -3.898 1.00 0.00 H new ATOM 502 N LYS A 37 -8.486 2.625 -4.817 1.00 0.00 N ATOM 503 CA LYS A 37 -7.701 3.205 -5.899 1.00 0.00 C ATOM 504 C LYS A 37 -6.569 2.270 -6.312 1.00 0.00 C ATOM 505 O LYS A 37 -5.514 2.719 -6.759 1.00 0.00 O ATOM 506 CB LYS A 37 -7.128 4.559 -5.472 1.00 0.00 C ATOM 507 CG LYS A 37 -8.187 5.558 -5.041 1.00 0.00 C ATOM 508 CD LYS A 37 -9.048 6.001 -6.213 1.00 0.00 C ATOM 509 CE LYS A 37 -9.929 7.183 -5.842 1.00 0.00 C ATOM 510 NZ LYS A 37 -10.751 7.646 -6.995 1.00 0.00 N ATOM 0 H LYS A 37 -7.973 2.500 -3.944 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.360 3.349 -6.755 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.429 4.405 -4.650 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.558 4.981 -6.300 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.819 5.111 -4.273 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.707 6.428 -4.592 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.409 6.272 -7.053 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.672 5.170 -6.542 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.585 6.902 -5.018 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.305 8.004 -5.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.338 8.453 -6.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.125 7.938 -7.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.365 6.871 -7.317 1.00 0.00 H new ATOM 524 N GLN A 38 -6.797 0.969 -6.161 1.00 0.00 N ATOM 525 CA GLN A 38 -5.796 -0.028 -6.520 1.00 0.00 C ATOM 526 C GLN A 38 -5.347 0.147 -7.967 1.00 0.00 C ATOM 527 O GLN A 38 -4.151 0.165 -8.257 1.00 0.00 O ATOM 528 CB GLN A 38 -6.353 -1.438 -6.314 1.00 0.00 C ATOM 529 CG GLN A 38 -6.934 -1.665 -4.928 1.00 0.00 C ATOM 530 CD GLN A 38 -8.030 -2.713 -4.919 1.00 0.00 C ATOM 531 OE1 GLN A 38 -8.115 -3.546 -5.822 1.00 0.00 O ATOM 532 NE2 GLN A 38 -8.877 -2.676 -3.897 1.00 0.00 N ATOM 0 H GLN A 38 -7.666 0.581 -5.793 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.932 0.112 -5.871 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.126 -1.627 -7.059 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.558 -2.163 -6.489 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -6.138 -1.972 -4.250 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.332 -0.725 -4.547 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.769 -1.968 -3.171 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.635 -3.356 -3.838 1.00 0.00 H new ATOM 541 N GLU A 39 -6.313 0.277 -8.870 1.00 0.00 N ATOM 542 CA GLU A 39 -6.016 0.449 -10.287 1.00 0.00 C ATOM 543 C GLU A 39 -4.841 1.403 -10.484 1.00 0.00 C ATOM 544 O GLU A 39 -4.095 1.293 -11.457 1.00 0.00 O ATOM 545 CB GLU A 39 -7.246 0.978 -11.028 1.00 0.00 C ATOM 546 CG GLU A 39 -8.372 -0.037 -11.140 1.00 0.00 C ATOM 547 CD GLU A 39 -7.961 -1.282 -11.901 1.00 0.00 C ATOM 548 OE1 GLU A 39 -7.044 -1.188 -12.743 1.00 0.00 O ATOM 549 OE2 GLU A 39 -8.558 -2.351 -11.654 1.00 0.00 O ATOM 0 H GLU A 39 -7.308 0.267 -8.646 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.745 -0.524 -10.696 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.617 1.864 -10.513 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.950 1.292 -12.029 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.703 -0.319 -10.140 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.224 0.425 -11.639 1.00 0.00 H new ATOM 556 N ASP A 40 -4.684 2.338 -9.554 1.00 0.00 N ATOM 557 CA ASP A 40 -3.600 3.312 -9.624 1.00 0.00 C ATOM 558 C ASP A 40 -2.360 2.797 -8.899 1.00 0.00 C ATOM 559 O ASP A 40 -1.231 3.087 -9.297 1.00 0.00 O ATOM 560 CB ASP A 40 -4.043 4.644 -9.018 1.00 0.00 C ATOM 561 CG ASP A 40 -2.920 5.662 -8.973 1.00 0.00 C ATOM 562 OD1 ASP A 40 -2.294 5.902 -10.027 1.00 0.00 O ATOM 563 OD2 ASP A 40 -2.667 6.218 -7.884 1.00 0.00 O ATOM 0 H ASP A 40 -5.293 2.443 -8.743 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.349 3.465 -10.674 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.872 5.047 -9.600 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.416 4.474 -8.008 1.00 0.00 H new ATOM 568 N CYS A 41 -2.577 2.033 -7.835 1.00 0.00 N ATOM 569 CA CYS A 41 -1.479 1.478 -7.053 1.00 0.00 C ATOM 570 C CYS A 41 -0.686 0.463 -7.872 1.00 0.00 C ATOM 571 O CYS A 41 -0.922 -0.742 -7.784 1.00 0.00 O ATOM 572 CB CYS A 41 -2.012 0.818 -5.780 1.00 0.00 C ATOM 573 SG CYS A 41 -0.850 0.858 -4.378 1.00 0.00 S ATOM 0 H CYS A 41 -3.505 1.783 -7.494 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.814 2.296 -6.778 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.936 1.315 -5.486 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.264 -0.220 -6.000 1.00 0.00 H new ATOM 578 N VAL A 42 0.254 0.959 -8.670 1.00 0.00 N ATOM 579 CA VAL A 42 1.083 0.097 -9.504 1.00 0.00 C ATOM 580 C VAL A 42 2.407 -0.222 -8.819 1.00 0.00 C ATOM 581 O VAL A 42 2.662 0.220 -7.699 1.00 0.00 O ATOM 582 CB VAL A 42 1.366 0.744 -10.872 1.00 0.00 C ATOM 583 CG1 VAL A 42 0.068 0.996 -11.623 1.00 0.00 C ATOM 584 CG2 VAL A 42 2.151 2.035 -10.698 1.00 0.00 C ATOM 0 H VAL A 42 0.461 1.954 -8.757 1.00 0.00 H new ATOM 0 HA VAL A 42 0.526 -0.827 -9.657 1.00 0.00 H new ATOM 0 HB VAL A 42 1.970 0.055 -11.462 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.289 1.454 -12.587 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.451 0.050 -11.780 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.565 1.665 -11.040 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.342 2.479 -11.675 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.575 2.732 -10.089 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.099 1.821 -10.205 1.00 0.00 H new ATOM 594 N VAL A 43 3.250 -0.991 -9.502 1.00 0.00 N ATOM 595 CA VAL A 43 4.550 -1.368 -8.961 1.00 0.00 C ATOM 596 C VAL A 43 5.673 -0.591 -9.639 1.00 0.00 C ATOM 597 O VAL A 43 5.772 -0.564 -10.866 1.00 0.00 O ATOM 598 CB VAL A 43 4.812 -2.876 -9.127 1.00 0.00 C ATOM 599 CG1 VAL A 43 6.143 -3.260 -8.500 1.00 0.00 C ATOM 600 CG2 VAL A 43 3.675 -3.684 -8.520 1.00 0.00 C ATOM 0 H VAL A 43 3.055 -1.365 -10.431 1.00 0.00 H new ATOM 0 HA VAL A 43 4.533 -1.125 -7.899 1.00 0.00 H new ATOM 0 HB VAL A 43 4.861 -3.103 -10.192 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.310 -4.330 -8.628 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.947 -2.707 -8.985 1.00 0.00 H new ATOM 0 HG13 VAL A 43 6.127 -3.020 -7.437 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.877 -4.748 -8.646 1.00 0.00 H new ATOM 0 HG22 VAL A 43 3.592 -3.454 -7.458 1.00 0.00 H new ATOM 0 HG23 VAL A 43 2.741 -3.430 -9.020 1.00 0.00 H new ATOM 610 N VAL A 44 6.519 0.041 -8.831 1.00 0.00 N ATOM 611 CA VAL A 44 7.637 0.818 -9.353 1.00 0.00 C ATOM 612 C VAL A 44 8.971 0.204 -8.944 1.00 0.00 C ATOM 613 O VAL A 44 9.337 0.216 -7.768 1.00 0.00 O ATOM 614 CB VAL A 44 7.584 2.277 -8.861 1.00 0.00 C ATOM 615 CG1 VAL A 44 7.693 2.335 -7.345 1.00 0.00 C ATOM 616 CG2 VAL A 44 8.685 3.099 -9.514 1.00 0.00 C ATOM 0 H VAL A 44 6.451 0.030 -7.813 1.00 0.00 H new ATOM 0 HA VAL A 44 7.552 0.805 -10.440 1.00 0.00 H new ATOM 0 HB VAL A 44 6.623 2.704 -9.148 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.654 3.374 -7.017 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.866 1.782 -6.899 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.638 1.891 -7.031 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.633 4.127 -9.155 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.656 2.674 -9.259 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.556 3.085 -10.596 1.00 0.00 H new ATOM 626 N TRP A 45 9.694 -0.331 -9.921 1.00 0.00 N ATOM 627 CA TRP A 45 10.989 -0.950 -9.663 1.00 0.00 C ATOM 628 C TRP A 45 12.108 0.084 -9.722 1.00 0.00 C ATOM 629 O TRP A 45 12.064 1.014 -10.526 1.00 0.00 O ATOM 630 CB TRP A 45 11.255 -2.066 -10.674 1.00 0.00 C ATOM 631 CG TRP A 45 10.327 -3.234 -10.527 1.00 0.00 C ATOM 632 CD1 TRP A 45 10.561 -4.383 -9.827 1.00 0.00 C ATOM 633 CD2 TRP A 45 9.020 -3.367 -11.095 1.00 0.00 C ATOM 634 NE1 TRP A 45 9.478 -5.223 -9.925 1.00 0.00 N ATOM 635 CE2 TRP A 45 8.518 -4.622 -10.697 1.00 0.00 C ATOM 636 CE3 TRP A 45 8.223 -2.548 -11.898 1.00 0.00 C ATOM 637 CZ2 TRP A 45 7.258 -5.074 -11.078 1.00 0.00 C ATOM 638 CZ3 TRP A 45 6.972 -2.998 -12.275 1.00 0.00 C ATOM 639 CH2 TRP A 45 6.499 -4.251 -11.865 1.00 0.00 C ATOM 0 H TRP A 45 9.406 -0.349 -10.899 1.00 0.00 H new ATOM 0 HA TRP A 45 10.966 -1.376 -8.660 1.00 0.00 H new ATOM 0 HB2 TRP A 45 11.163 -1.663 -11.682 1.00 0.00 H new ATOM 0 HB3 TRP A 45 12.283 -2.411 -10.561 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.465 -4.600 -9.277 1.00 0.00 H new ATOM 0 HE1 TRP A 45 9.401 -6.144 -9.493 1.00 0.00 H new ATOM 0 HE3 TRP A 45 8.578 -1.580 -12.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.892 -6.040 -10.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 6.348 -2.373 -12.897 1.00 0.00 H new ATOM 0 HH2 TRP A 45 5.516 -4.574 -12.176 1.00 0.00 H new ATOM 650 N GLY A 46 13.111 -0.086 -8.866 1.00 0.00 N ATOM 651 CA GLY A 46 14.228 0.841 -8.839 1.00 0.00 C ATOM 652 C GLY A 46 15.522 0.203 -9.304 1.00 0.00 C ATOM 653 O GLY A 46 15.631 -1.021 -9.364 1.00 0.00 O ATOM 0 H GLY A 46 13.170 -0.848 -8.191 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.001 1.698 -9.473 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.357 1.220 -7.825 1.00 0.00 H new ATOM 657 N GLU A 47 16.504 1.036 -9.637 1.00 0.00 N ATOM 658 CA GLU A 47 17.796 0.545 -10.102 1.00 0.00 C ATOM 659 C GLU A 47 18.433 -0.377 -9.066 1.00 0.00 C ATOM 660 O GLU A 47 19.232 -1.251 -9.403 1.00 0.00 O ATOM 661 CB GLU A 47 18.733 1.716 -10.403 1.00 0.00 C ATOM 662 CG GLU A 47 18.474 2.372 -11.749 1.00 0.00 C ATOM 663 CD GLU A 47 19.224 1.697 -12.881 1.00 0.00 C ATOM 664 OE1 GLU A 47 18.708 0.694 -13.417 1.00 0.00 O ATOM 665 OE2 GLU A 47 20.325 2.171 -13.230 1.00 0.00 O ATOM 0 H GLU A 47 16.429 2.052 -9.593 1.00 0.00 H new ATOM 0 HA GLU A 47 17.632 -0.024 -11.017 1.00 0.00 H new ATOM 0 HB2 GLU A 47 18.629 2.465 -9.617 1.00 0.00 H new ATOM 0 HB3 GLU A 47 19.764 1.363 -10.373 1.00 0.00 H new ATOM 0 HG2 GLU A 47 17.405 2.348 -11.961 1.00 0.00 H new ATOM 0 HG3 GLU A 47 18.766 3.421 -11.700 1.00 0.00 H new ATOM 672 N CYS A 48 18.073 -0.176 -7.803 1.00 0.00 N ATOM 673 CA CYS A 48 18.608 -0.987 -6.716 1.00 0.00 C ATOM 674 C CYS A 48 17.915 -2.345 -6.658 1.00 0.00 C ATOM 675 O CYS A 48 18.119 -3.118 -5.723 1.00 0.00 O ATOM 676 CB CYS A 48 18.443 -0.260 -5.380 1.00 0.00 C ATOM 677 SG CYS A 48 16.715 0.126 -4.952 1.00 0.00 S ATOM 0 H CYS A 48 17.412 0.542 -7.507 1.00 0.00 H new ATOM 0 HA CYS A 48 19.669 -1.149 -6.905 1.00 0.00 H new ATOM 0 HB2 CYS A 48 18.874 -0.874 -4.589 1.00 0.00 H new ATOM 0 HB3 CYS A 48 19.014 0.668 -5.410 1.00 0.00 H new ATOM 682 N ASN A 49 17.094 -2.627 -7.664 1.00 0.00 N ATOM 683 CA ASN A 49 16.370 -3.892 -7.728 1.00 0.00 C ATOM 684 C ASN A 49 15.380 -4.011 -6.572 1.00 0.00 C ATOM 685 O ASN A 49 15.317 -5.040 -5.899 1.00 0.00 O ATOM 686 CB ASN A 49 17.349 -5.067 -7.698 1.00 0.00 C ATOM 687 CG ASN A 49 17.781 -5.494 -9.088 1.00 0.00 C ATOM 688 OD1 ASN A 49 17.118 -6.305 -9.734 1.00 0.00 O ATOM 689 ND2 ASN A 49 18.899 -4.949 -9.554 1.00 0.00 N ATOM 0 H ASN A 49 16.913 -1.997 -8.446 1.00 0.00 H new ATOM 0 HA ASN A 49 15.813 -3.916 -8.665 1.00 0.00 H new ATOM 0 HB2 ASN A 49 18.228 -4.789 -7.116 1.00 0.00 H new ATOM 0 HB3 ASN A 49 16.884 -5.911 -7.189 1.00 0.00 H new ATOM 0 HD21 ASN A 49 19.240 -5.199 -10.482 1.00 0.00 H new ATOM 0 HD22 ASN A 49 19.417 -4.281 -8.983 1.00 0.00 H new ATOM 696 N HIS A 50 14.610 -2.951 -6.349 1.00 0.00 N ATOM 697 CA HIS A 50 13.622 -2.937 -5.275 1.00 0.00 C ATOM 698 C HIS A 50 12.296 -2.363 -5.765 1.00 0.00 C ATOM 699 O HIS A 50 12.235 -1.225 -6.230 1.00 0.00 O ATOM 700 CB HIS A 50 14.138 -2.120 -4.090 1.00 0.00 C ATOM 701 CG HIS A 50 15.209 -2.814 -3.306 1.00 0.00 C ATOM 702 ND1 HIS A 50 16.096 -2.145 -2.488 1.00 0.00 N ATOM 703 CD2 HIS A 50 15.533 -4.125 -3.216 1.00 0.00 C ATOM 704 CE1 HIS A 50 16.920 -3.015 -1.931 1.00 0.00 C ATOM 705 NE2 HIS A 50 16.599 -4.224 -2.356 1.00 0.00 N ATOM 0 H HIS A 50 14.651 -2.091 -6.897 1.00 0.00 H new ATOM 0 HA HIS A 50 13.456 -3.965 -4.953 1.00 0.00 H new ATOM 0 HB2 HIS A 50 14.525 -1.169 -4.456 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.304 -1.891 -3.427 1.00 0.00 H new ATOM 0 HD2 HIS A 50 15.044 -4.942 -3.726 1.00 0.00 H new ATOM 0 HE1 HIS A 50 17.720 -2.778 -1.245 1.00 0.00 H new ATOM 0 HE2 HIS A 50 17.067 -5.090 -2.089 1.00 0.00 H new ATOM 713 N SER A 51 11.237 -3.158 -5.657 1.00 0.00 N ATOM 714 CA SER A 51 9.912 -2.731 -6.093 1.00 0.00 C ATOM 715 C SER A 51 9.166 -2.034 -4.959 1.00 0.00 C ATOM 716 O SER A 51 9.258 -2.438 -3.800 1.00 0.00 O ATOM 717 CB SER A 51 9.104 -3.931 -6.589 1.00 0.00 C ATOM 718 OG SER A 51 8.874 -4.859 -5.543 1.00 0.00 O ATOM 0 H SER A 51 11.270 -4.102 -5.271 1.00 0.00 H new ATOM 0 HA SER A 51 10.036 -2.023 -6.912 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.151 -3.590 -6.993 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.638 -4.421 -7.403 1.00 0.00 H new ATOM 0 HG SER A 51 8.666 -5.737 -5.925 1.00 0.00 H new ATOM 724 N PHE A 52 8.427 -0.984 -5.304 1.00 0.00 N ATOM 725 CA PHE A 52 7.665 -0.229 -4.316 1.00 0.00 C ATOM 726 C PHE A 52 6.333 0.237 -4.897 1.00 0.00 C ATOM 727 O PHE A 52 6.017 -0.040 -6.055 1.00 0.00 O ATOM 728 CB PHE A 52 8.473 0.976 -3.830 1.00 0.00 C ATOM 729 CG PHE A 52 9.710 0.600 -3.066 1.00 0.00 C ATOM 730 CD1 PHE A 52 9.650 0.357 -1.703 1.00 0.00 C ATOM 731 CD2 PHE A 52 10.931 0.491 -3.710 1.00 0.00 C ATOM 732 CE1 PHE A 52 10.787 0.011 -0.997 1.00 0.00 C ATOM 733 CE2 PHE A 52 12.072 0.145 -3.009 1.00 0.00 C ATOM 734 CZ PHE A 52 11.999 -0.096 -1.651 1.00 0.00 C ATOM 0 H PHE A 52 8.340 -0.637 -6.259 1.00 0.00 H new ATOM 0 HA PHE A 52 7.462 -0.886 -3.470 1.00 0.00 H new ATOM 0 HB2 PHE A 52 8.757 1.583 -4.689 1.00 0.00 H new ATOM 0 HB3 PHE A 52 7.839 1.597 -3.197 1.00 0.00 H new ATOM 0 HD1 PHE A 52 8.705 0.439 -1.187 1.00 0.00 H new ATOM 0 HD2 PHE A 52 10.993 0.678 -4.772 1.00 0.00 H new ATOM 0 HE1 PHE A 52 10.728 -0.176 0.065 1.00 0.00 H new ATOM 0 HE2 PHE A 52 13.019 0.063 -3.523 1.00 0.00 H new ATOM 0 HZ PHE A 52 12.888 -0.368 -1.101 1.00 0.00 H new ATOM 744 N HIS A 53 5.556 0.947 -4.085 1.00 0.00 N ATOM 745 CA HIS A 53 4.258 1.452 -4.518 1.00 0.00 C ATOM 746 C HIS A 53 4.381 2.875 -5.056 1.00 0.00 C ATOM 747 O HIS A 53 4.576 3.822 -4.295 1.00 0.00 O ATOM 748 CB HIS A 53 3.262 1.417 -3.359 1.00 0.00 C ATOM 749 CG HIS A 53 2.904 0.031 -2.918 1.00 0.00 C ATOM 750 ND1 HIS A 53 3.091 -0.420 -1.629 1.00 0.00 N ATOM 751 CD2 HIS A 53 2.367 -1.005 -3.604 1.00 0.00 C ATOM 752 CE1 HIS A 53 2.685 -1.674 -1.540 1.00 0.00 C ATOM 753 NE2 HIS A 53 2.241 -2.053 -2.725 1.00 0.00 N ATOM 0 H HIS A 53 5.802 1.185 -3.124 1.00 0.00 H new ATOM 0 HA HIS A 53 3.894 0.809 -5.320 1.00 0.00 H new ATOM 0 HB2 HIS A 53 3.682 1.961 -2.513 1.00 0.00 H new ATOM 0 HB3 HIS A 53 2.353 1.941 -3.656 1.00 0.00 H new ATOM 0 HD2 HIS A 53 2.089 -1.007 -4.648 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.712 -2.285 -0.650 1.00 0.00 H new ATOM 0 HE2 HIS A 53 1.866 -2.974 -2.951 1.00 0.00 H new ATOM 761 N ASN A 54 4.266 3.016 -6.372 1.00 0.00 N ATOM 762 CA ASN A 54 4.366 4.323 -7.012 1.00 0.00 C ATOM 763 C ASN A 54 3.793 5.414 -6.113 1.00 0.00 C ATOM 764 O ASN A 54 4.304 6.533 -6.073 1.00 0.00 O ATOM 765 CB ASN A 54 3.631 4.314 -8.354 1.00 0.00 C ATOM 766 CG ASN A 54 2.170 4.693 -8.216 1.00 0.00 C ATOM 767 OD1 ASN A 54 1.363 3.766 -7.713 1.00 0.00 O flip ATOM 768 ND2 ASN A 54 1.771 5.807 -8.557 1.00 0.00 N flip ATOM 0 H ASN A 54 4.104 2.242 -7.016 1.00 0.00 H new ATOM 0 HA ASN A 54 5.421 4.536 -7.184 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.120 5.008 -9.038 1.00 0.00 H new ATOM 0 HB3 ASN A 54 3.706 3.322 -8.799 1.00 0.00 H new ATOM 0 HD21 ASN A 54 2.427 6.489 -8.939 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.785 6.048 -8.458 1.00 0.00 H new ATOM 775 N CYS A 55 2.727 5.080 -5.393 1.00 0.00 N ATOM 776 CA CYS A 55 2.083 6.030 -4.493 1.00 0.00 C ATOM 777 C CYS A 55 2.932 6.260 -3.247 1.00 0.00 C ATOM 778 O CYS A 55 3.184 7.400 -2.855 1.00 0.00 O ATOM 779 CB CYS A 55 0.696 5.524 -4.093 1.00 0.00 C ATOM 780 SG CYS A 55 0.701 3.881 -3.307 1.00 0.00 S ATOM 0 H CYS A 55 2.291 4.158 -5.415 1.00 0.00 H new ATOM 0 HA CYS A 55 1.979 6.979 -5.019 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.243 6.241 -3.408 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.064 5.488 -4.981 1.00 0.00 H new ATOM 785 N CYS A 56 3.372 5.170 -2.627 1.00 0.00 N ATOM 786 CA CYS A 56 4.192 5.251 -1.425 1.00 0.00 C ATOM 787 C CYS A 56 5.540 5.900 -1.729 1.00 0.00 C ATOM 788 O CYS A 56 6.130 6.558 -0.873 1.00 0.00 O ATOM 789 CB CYS A 56 4.407 3.856 -0.834 1.00 0.00 C ATOM 790 SG CYS A 56 2.873 3.028 -0.306 1.00 0.00 S ATOM 0 H CYS A 56 3.174 4.219 -2.938 1.00 0.00 H new ATOM 0 HA CYS A 56 3.666 5.869 -0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.907 3.232 -1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.078 3.935 0.022 1.00 0.00 H new ATOM 795 N MET A 57 6.019 5.709 -2.954 1.00 0.00 N ATOM 796 CA MET A 57 7.296 6.277 -3.371 1.00 0.00 C ATOM 797 C MET A 57 7.193 7.791 -3.527 1.00 0.00 C ATOM 798 O MET A 57 8.024 8.536 -3.009 1.00 0.00 O ATOM 799 CB MET A 57 7.752 5.646 -4.688 1.00 0.00 C ATOM 800 CG MET A 57 9.263 5.622 -4.859 1.00 0.00 C ATOM 801 SD MET A 57 10.031 4.210 -4.041 1.00 0.00 S ATOM 802 CE MET A 57 11.211 5.037 -2.977 1.00 0.00 C ATOM 0 H MET A 57 5.543 5.166 -3.674 1.00 0.00 H new ATOM 0 HA MET A 57 8.033 6.059 -2.598 1.00 0.00 H new ATOM 0 HB2 MET A 57 7.372 4.626 -4.744 1.00 0.00 H new ATOM 0 HB3 MET A 57 7.309 6.197 -5.518 1.00 0.00 H new ATOM 0 HG2 MET A 57 9.504 5.597 -5.922 1.00 0.00 H new ATOM 0 HG3 MET A 57 9.685 6.543 -4.458 1.00 0.00 H new ATOM 0 HE1 MET A 57 11.928 4.310 -2.594 1.00 0.00 H new ATOM 0 HE2 MET A 57 11.739 5.803 -3.545 1.00 0.00 H new ATOM 0 HE3 MET A 57 10.685 5.502 -2.143 1.00 0.00 H new ATOM 812 N SER A 58 6.168 8.238 -4.245 1.00 0.00 N ATOM 813 CA SER A 58 5.958 9.664 -4.473 1.00 0.00 C ATOM 814 C SER A 58 5.831 10.412 -3.150 1.00 0.00 C ATOM 815 O SER A 58 6.227 11.573 -3.039 1.00 0.00 O ATOM 816 CB SER A 58 4.705 9.887 -5.322 1.00 0.00 C ATOM 817 OG SER A 58 4.848 9.304 -6.605 1.00 0.00 O ATOM 0 H SER A 58 5.470 7.634 -4.679 1.00 0.00 H new ATOM 0 HA SER A 58 6.824 10.053 -5.008 1.00 0.00 H new ATOM 0 HB2 SER A 58 3.839 9.457 -4.818 1.00 0.00 H new ATOM 0 HB3 SER A 58 4.516 10.956 -5.424 1.00 0.00 H new ATOM 0 HG SER A 58 4.668 8.342 -6.549 1.00 0.00 H new ATOM 823 N LEU A 59 5.275 9.739 -2.148 1.00 0.00 N ATOM 824 CA LEU A 59 5.095 10.339 -0.831 1.00 0.00 C ATOM 825 C LEU A 59 6.358 10.193 0.012 1.00 0.00 C ATOM 826 O LEU A 59 6.813 11.151 0.637 1.00 0.00 O ATOM 827 CB LEU A 59 3.910 9.691 -0.112 1.00 0.00 C ATOM 828 CG LEU A 59 2.562 9.778 -0.827 1.00 0.00 C ATOM 829 CD1 LEU A 59 1.504 8.990 -0.070 1.00 0.00 C ATOM 830 CD2 LEU A 59 2.135 11.230 -0.986 1.00 0.00 C ATOM 0 H LEU A 59 4.941 8.778 -2.223 1.00 0.00 H new ATOM 0 HA LEU A 59 4.893 11.401 -0.967 1.00 0.00 H new ATOM 0 HB2 LEU A 59 4.143 8.639 0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 59 3.809 10.154 0.869 1.00 0.00 H new ATOM 0 HG LEU A 59 2.671 9.341 -1.820 1.00 0.00 H new ATOM 0 HD11 LEU A 59 0.551 9.064 -0.594 1.00 0.00 H new ATOM 0 HD12 LEU A 59 1.804 7.944 -0.008 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.397 9.397 0.936 1.00 0.00 H new ATOM 0 HD21 LEU A 59 1.173 11.273 -1.497 1.00 0.00 H new ATOM 0 HD22 LEU A 59 2.044 11.692 -0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 59 2.881 11.767 -1.572 1.00 0.00 H new ATOM 842 N TRP A 60 6.919 8.990 0.023 1.00 0.00 N ATOM 843 CA TRP A 60 8.132 8.719 0.787 1.00 0.00 C ATOM 844 C TRP A 60 9.269 9.633 0.345 1.00 0.00 C ATOM 845 O TRP A 60 10.149 9.974 1.137 1.00 0.00 O ATOM 846 CB TRP A 60 8.545 7.256 0.625 1.00 0.00 C ATOM 847 CG TRP A 60 9.922 6.967 1.143 1.00 0.00 C ATOM 848 CD1 TRP A 60 11.095 7.068 0.451 1.00 0.00 C ATOM 849 CD2 TRP A 60 10.267 6.527 2.461 1.00 0.00 C ATOM 850 NE1 TRP A 60 12.149 6.718 1.260 1.00 0.00 N ATOM 851 CE2 TRP A 60 11.668 6.383 2.498 1.00 0.00 C ATOM 852 CE3 TRP A 60 9.530 6.243 3.613 1.00 0.00 C ATOM 853 CZ2 TRP A 60 12.343 5.967 3.642 1.00 0.00 C ATOM 854 CZ3 TRP A 60 10.202 5.830 4.748 1.00 0.00 C ATOM 855 CH2 TRP A 60 11.597 5.695 4.756 1.00 0.00 C ATOM 0 H TRP A 60 6.554 8.186 -0.488 1.00 0.00 H new ATOM 0 HA TRP A 60 7.921 8.915 1.838 1.00 0.00 H new ATOM 0 HB2 TRP A 60 7.828 6.623 1.148 1.00 0.00 H new ATOM 0 HB3 TRP A 60 8.498 6.987 -0.430 1.00 0.00 H new ATOM 0 HD1 TRP A 60 11.181 7.377 -0.580 1.00 0.00 H new ATOM 0 HE1 TRP A 60 13.131 6.709 0.983 1.00 0.00 H new ATOM 0 HE3 TRP A 60 8.455 6.344 3.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 13.418 5.863 3.650 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 9.642 5.607 5.644 1.00 0.00 H new ATOM 0 HH2 TRP A 60 12.093 5.370 5.659 1.00 0.00 H new ATOM 866 N VAL A 61 9.246 10.028 -0.924 1.00 0.00 N ATOM 867 CA VAL A 61 10.276 10.905 -1.471 1.00 0.00 C ATOM 868 C VAL A 61 10.117 12.329 -0.952 1.00 0.00 C ATOM 869 O VAL A 61 11.083 13.090 -0.888 1.00 0.00 O ATOM 870 CB VAL A 61 10.237 10.924 -3.010 1.00 0.00 C ATOM 871 CG1 VAL A 61 10.507 9.535 -3.569 1.00 0.00 C ATOM 872 CG2 VAL A 61 8.899 11.454 -3.503 1.00 0.00 C ATOM 0 H VAL A 61 8.526 9.755 -1.593 1.00 0.00 H new ATOM 0 HA VAL A 61 11.237 10.507 -1.144 1.00 0.00 H new ATOM 0 HB VAL A 61 11.021 11.592 -3.367 1.00 0.00 H new ATOM 0 HG11 VAL A 61 10.475 9.569 -4.658 1.00 0.00 H new ATOM 0 HG12 VAL A 61 11.491 9.197 -3.245 1.00 0.00 H new ATOM 0 HG13 VAL A 61 9.748 8.842 -3.205 1.00 0.00 H new ATOM 0 HG21 VAL A 61 8.889 11.460 -4.593 1.00 0.00 H new ATOM 0 HG22 VAL A 61 8.097 10.813 -3.137 1.00 0.00 H new ATOM 0 HG23 VAL A 61 8.751 12.469 -3.133 1.00 0.00 H new ATOM 882 N LYS A 62 8.892 12.685 -0.580 1.00 0.00 N ATOM 883 CA LYS A 62 8.605 14.018 -0.064 1.00 0.00 C ATOM 884 C LYS A 62 9.522 14.357 1.107 1.00 0.00 C ATOM 885 O LYS A 62 9.925 15.507 1.277 1.00 0.00 O ATOM 886 CB LYS A 62 7.142 14.113 0.376 1.00 0.00 C ATOM 887 CG LYS A 62 6.154 14.026 -0.775 1.00 0.00 C ATOM 888 CD LYS A 62 5.798 15.402 -1.309 1.00 0.00 C ATOM 889 CE LYS A 62 4.857 16.140 -0.368 1.00 0.00 C ATOM 890 NZ LYS A 62 4.618 17.542 -0.809 1.00 0.00 N ATOM 0 H LYS A 62 8.081 12.068 -0.626 1.00 0.00 H new ATOM 0 HA LYS A 62 8.785 14.737 -0.864 1.00 0.00 H new ATOM 0 HB2 LYS A 62 6.932 13.313 1.085 1.00 0.00 H new ATOM 0 HB3 LYS A 62 6.990 15.055 0.904 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.580 13.423 -1.577 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.249 13.519 -0.441 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.708 15.986 -1.447 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.331 15.303 -2.289 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.907 15.609 -0.315 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.277 16.142 0.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.972 18.010 -0.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.521 18.056 -0.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.193 17.540 -1.758 1.00 0.00 H new ATOM 904 N GLN A 63 9.848 13.349 1.909 1.00 0.00 N ATOM 905 CA GLN A 63 10.718 13.541 3.063 1.00 0.00 C ATOM 906 C GLN A 63 12.010 12.745 2.910 1.00 0.00 C ATOM 907 O GLN A 63 13.088 13.217 3.268 1.00 0.00 O ATOM 908 CB GLN A 63 9.998 13.126 4.347 1.00 0.00 C ATOM 909 CG GLN A 63 8.651 13.806 4.536 1.00 0.00 C ATOM 910 CD GLN A 63 8.783 15.278 4.874 1.00 0.00 C ATOM 911 OE1 GLN A 63 9.843 15.736 5.300 1.00 0.00 O ATOM 912 NE2 GLN A 63 7.704 16.028 4.684 1.00 0.00 N ATOM 0 H GLN A 63 9.523 12.391 1.781 1.00 0.00 H new ATOM 0 HA GLN A 63 10.970 14.600 3.123 1.00 0.00 H new ATOM 0 HB2 GLN A 63 9.852 12.046 4.339 1.00 0.00 H new ATOM 0 HB3 GLN A 63 10.635 13.356 5.201 1.00 0.00 H new ATOM 0 HG2 GLN A 63 8.063 13.698 3.625 1.00 0.00 H new ATOM 0 HG3 GLN A 63 8.102 13.302 5.332 1.00 0.00 H new ATOM 0 HE21 GLN A 63 6.846 15.606 4.329 1.00 0.00 H new ATOM 0 HE22 GLN A 63 7.733 17.026 4.893 1.00 0.00 H new ATOM 921 N ASN A 64 11.892 11.534 2.375 1.00 0.00 N ATOM 922 CA ASN A 64 13.051 10.671 2.175 1.00 0.00 C ATOM 923 C ASN A 64 13.138 10.204 0.726 1.00 0.00 C ATOM 924 O ASN A 64 12.455 9.262 0.324 1.00 0.00 O ATOM 925 CB ASN A 64 12.979 9.461 3.109 1.00 0.00 C ATOM 926 CG ASN A 64 12.375 9.806 4.457 1.00 0.00 C ATOM 927 OD1 ASN A 64 11.193 10.136 4.554 1.00 0.00 O ATOM 928 ND2 ASN A 64 13.187 9.732 5.505 1.00 0.00 N ATOM 0 H ASN A 64 11.006 11.128 2.072 1.00 0.00 H new ATOM 0 HA ASN A 64 13.946 11.248 2.406 1.00 0.00 H new ATOM 0 HB2 ASN A 64 12.386 8.677 2.638 1.00 0.00 H new ATOM 0 HB3 ASN A 64 13.981 9.058 3.255 1.00 0.00 H new ATOM 0 HD21 ASN A 64 12.838 9.953 6.437 1.00 0.00 H new ATOM 0 HD22 ASN A 64 14.160 9.454 5.378 1.00 0.00 H new ATOM 935 N ASN A 65 13.984 10.869 -0.055 1.00 0.00 N ATOM 936 CA ASN A 65 14.161 10.522 -1.460 1.00 0.00 C ATOM 937 C ASN A 65 15.206 9.422 -1.622 1.00 0.00 C ATOM 938 O ASN A 65 16.004 9.443 -2.559 1.00 0.00 O ATOM 939 CB ASN A 65 14.575 11.757 -2.263 1.00 0.00 C ATOM 940 CG ASN A 65 14.731 11.459 -3.742 1.00 0.00 C ATOM 941 OD1 ASN A 65 15.830 11.174 -4.217 1.00 0.00 O ATOM 942 ND2 ASN A 65 13.627 11.524 -4.478 1.00 0.00 N ATOM 0 H ASN A 65 14.557 11.651 0.262 1.00 0.00 H new ATOM 0 HA ASN A 65 13.209 10.152 -1.840 1.00 0.00 H new ATOM 0 HB2 ASN A 65 13.829 12.541 -2.130 1.00 0.00 H new ATOM 0 HB3 ASN A 65 15.516 12.143 -1.872 1.00 0.00 H new ATOM 0 HD21 ASN A 65 13.670 11.334 -5.479 1.00 0.00 H new ATOM 0 HD22 ASN A 65 12.737 11.764 -4.042 1.00 0.00 H new ATOM 949 N ARG A 66 15.194 8.463 -0.702 1.00 0.00 N ATOM 950 CA ARG A 66 16.141 7.355 -0.742 1.00 0.00 C ATOM 951 C ARG A 66 15.455 6.041 -0.380 1.00 0.00 C ATOM 952 O ARG A 66 14.678 5.975 0.573 1.00 0.00 O ATOM 953 CB ARG A 66 17.305 7.616 0.216 1.00 0.00 C ATOM 954 CG ARG A 66 18.078 8.887 -0.097 1.00 0.00 C ATOM 955 CD ARG A 66 19.011 9.266 1.043 1.00 0.00 C ATOM 956 NE ARG A 66 19.207 10.710 1.132 1.00 0.00 N ATOM 957 CZ ARG A 66 18.374 11.528 1.766 1.00 0.00 C ATOM 958 NH1 ARG A 66 17.294 11.045 2.364 1.00 0.00 N ATOM 959 NH2 ARG A 66 18.621 12.831 1.803 1.00 0.00 N ATOM 0 H ARG A 66 14.539 8.431 0.080 1.00 0.00 H new ATOM 0 HA ARG A 66 16.527 7.276 -1.758 1.00 0.00 H new ATOM 0 HB2 ARG A 66 16.920 7.676 1.234 1.00 0.00 H new ATOM 0 HB3 ARG A 66 17.989 6.768 0.183 1.00 0.00 H new ATOM 0 HG2 ARG A 66 18.656 8.747 -1.011 1.00 0.00 H new ATOM 0 HG3 ARG A 66 17.379 9.703 -0.283 1.00 0.00 H new ATOM 0 HD2 ARG A 66 18.603 8.897 1.984 1.00 0.00 H new ATOM 0 HD3 ARG A 66 19.975 8.777 0.900 1.00 0.00 H new ATOM 0 HE ARG A 66 20.029 11.113 0.682 1.00 0.00 H new ATOM 0 HH11 ARG A 66 17.101 10.044 2.338 1.00 0.00 H new ATOM 0 HH12 ARG A 66 16.656 11.675 2.850 1.00 0.00 H new ATOM 0 HH21 ARG A 66 19.451 13.206 1.344 1.00 0.00 H new ATOM 0 HH22 ARG A 66 17.981 13.458 2.290 1.00 0.00 H new ATOM 973 N CYS A 67 15.748 4.996 -1.147 1.00 0.00 N ATOM 974 CA CYS A 67 15.160 3.683 -0.909 1.00 0.00 C ATOM 975 C CYS A 67 15.237 3.312 0.569 1.00 0.00 C ATOM 976 O CYS A 67 16.312 3.264 1.167 1.00 0.00 O ATOM 977 CB CYS A 67 15.872 2.622 -1.750 1.00 0.00 C ATOM 978 SG CYS A 67 14.968 1.046 -1.881 1.00 0.00 S ATOM 0 H CYS A 67 16.390 5.033 -1.939 1.00 0.00 H new ATOM 0 HA CYS A 67 14.111 3.724 -1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 67 16.037 3.018 -2.752 1.00 0.00 H new ATOM 0 HB3 CYS A 67 16.854 2.430 -1.318 1.00 0.00 H new ATOM 983 N PRO A 68 14.070 3.043 1.173 1.00 0.00 N ATOM 984 CA PRO A 68 13.979 2.671 2.588 1.00 0.00 C ATOM 985 C PRO A 68 14.552 1.285 2.862 1.00 0.00 C ATOM 986 O PRO A 68 14.446 0.766 3.974 1.00 0.00 O ATOM 987 CB PRO A 68 12.473 2.691 2.864 1.00 0.00 C ATOM 988 CG PRO A 68 11.842 2.445 1.537 1.00 0.00 C ATOM 989 CD PRO A 68 12.750 3.081 0.522 1.00 0.00 C ATOM 0 HA PRO A 68 14.552 3.346 3.224 1.00 0.00 H new ATOM 0 HB2 PRO A 68 12.192 1.923 3.584 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.159 3.648 3.280 1.00 0.00 H new ATOM 0 HG2 PRO A 68 11.734 1.377 1.349 1.00 0.00 H new ATOM 0 HG3 PRO A 68 10.843 2.879 1.493 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.750 2.530 -0.418 1.00 0.00 H new ATOM 0 HD3 PRO A 68 12.444 4.102 0.293 1.00 0.00 H new ATOM 997 N LEU A 69 15.159 0.690 1.841 1.00 0.00 N ATOM 998 CA LEU A 69 15.751 -0.638 1.971 1.00 0.00 C ATOM 999 C LEU A 69 17.272 -0.566 1.896 1.00 0.00 C ATOM 1000 O LEU A 69 17.974 -1.161 2.715 1.00 0.00 O ATOM 1001 CB LEU A 69 15.217 -1.565 0.877 1.00 0.00 C ATOM 1002 CG LEU A 69 13.796 -2.091 1.078 1.00 0.00 C ATOM 1003 CD1 LEU A 69 13.367 -2.935 -0.112 1.00 0.00 C ATOM 1004 CD2 LEU A 69 13.701 -2.895 2.366 1.00 0.00 C ATOM 0 H LEU A 69 15.254 1.105 0.914 1.00 0.00 H new ATOM 0 HA LEU A 69 15.473 -1.039 2.946 1.00 0.00 H new ATOM 0 HB2 LEU A 69 15.255 -1.032 -0.073 1.00 0.00 H new ATOM 0 HB3 LEU A 69 15.890 -2.418 0.791 1.00 0.00 H new ATOM 0 HG LEU A 69 13.121 -1.238 1.156 1.00 0.00 H new ATOM 0 HD11 LEU A 69 12.353 -3.301 0.048 1.00 0.00 H new ATOM 0 HD12 LEU A 69 13.395 -2.328 -1.017 1.00 0.00 H new ATOM 0 HD13 LEU A 69 14.045 -3.781 -0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 69 12.682 -3.261 2.492 1.00 0.00 H new ATOM 0 HD22 LEU A 69 14.387 -3.741 2.319 1.00 0.00 H new ATOM 0 HD23 LEU A 69 13.966 -2.260 3.212 1.00 0.00 H new ATOM 1016 N CYS A 70 17.777 0.168 0.910 1.00 0.00 N ATOM 1017 CA CYS A 70 19.215 0.320 0.728 1.00 0.00 C ATOM 1018 C CYS A 70 19.621 1.789 0.809 1.00 0.00 C ATOM 1019 O CYS A 70 20.744 2.152 0.461 1.00 0.00 O ATOM 1020 CB CYS A 70 19.644 -0.265 -0.619 1.00 0.00 C ATOM 1021 SG CYS A 70 18.746 0.420 -2.048 1.00 0.00 S ATOM 0 H CYS A 70 17.211 0.667 0.224 1.00 0.00 H new ATOM 0 HA CYS A 70 19.717 -0.223 1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 70 20.711 -0.089 -0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 70 19.499 -1.345 -0.596 1.00 0.00 H new ATOM 1026 N GLN A 71 18.700 2.627 1.273 1.00 0.00 N ATOM 1027 CA GLN A 71 18.963 4.055 1.400 1.00 0.00 C ATOM 1028 C GLN A 71 19.881 4.542 0.283 1.00 0.00 C ATOM 1029 O GLN A 71 20.759 5.374 0.509 1.00 0.00 O ATOM 1030 CB GLN A 71 19.589 4.361 2.761 1.00 0.00 C ATOM 1031 CG GLN A 71 20.578 3.305 3.227 1.00 0.00 C ATOM 1032 CD GLN A 71 19.898 2.037 3.702 1.00 0.00 C ATOM 1033 OE1 GLN A 71 20.269 0.932 3.303 1.00 0.00 O ATOM 1034 NE2 GLN A 71 18.895 2.188 4.559 1.00 0.00 N ATOM 0 H GLN A 71 17.766 2.342 1.567 1.00 0.00 H new ATOM 0 HA GLN A 71 18.012 4.582 1.319 1.00 0.00 H new ATOM 0 HB2 GLN A 71 20.096 5.324 2.710 1.00 0.00 H new ATOM 0 HB3 GLN A 71 18.796 4.457 3.503 1.00 0.00 H new ATOM 0 HG2 GLN A 71 21.258 3.064 2.410 1.00 0.00 H new ATOM 0 HG3 GLN A 71 21.184 3.712 4.036 1.00 0.00 H new ATOM 0 HE21 GLN A 71 18.620 3.122 4.863 1.00 0.00 H new ATOM 0 HE22 GLN A 71 18.399 1.370 4.913 1.00 0.00 H new ATOM 1043 N GLN A 72 19.671 4.016 -0.919 1.00 0.00 N ATOM 1044 CA GLN A 72 20.482 4.397 -2.070 1.00 0.00 C ATOM 1045 C GLN A 72 19.700 5.310 -3.009 1.00 0.00 C ATOM 1046 O GLN A 72 18.471 5.255 -3.063 1.00 0.00 O ATOM 1047 CB GLN A 72 20.951 3.151 -2.824 1.00 0.00 C ATOM 1048 CG GLN A 72 22.140 2.460 -2.177 1.00 0.00 C ATOM 1049 CD GLN A 72 22.987 1.698 -3.177 1.00 0.00 C ATOM 1050 OE1 GLN A 72 23.736 2.292 -3.953 1.00 0.00 O ATOM 1051 NE2 GLN A 72 22.874 0.375 -3.163 1.00 0.00 N ATOM 0 H GLN A 72 18.948 3.326 -1.122 1.00 0.00 H new ATOM 0 HA GLN A 72 21.353 4.942 -1.705 1.00 0.00 H new ATOM 0 HB2 GLN A 72 20.124 2.445 -2.892 1.00 0.00 H new ATOM 0 HB3 GLN A 72 21.215 3.431 -3.844 1.00 0.00 H new ATOM 0 HG2 GLN A 72 22.759 3.204 -1.675 1.00 0.00 H new ATOM 0 HG3 GLN A 72 21.783 1.772 -1.410 1.00 0.00 H new ATOM 0 HE21 GLN A 72 22.241 -0.076 -2.503 1.00 0.00 H new ATOM 0 HE22 GLN A 72 23.420 -0.190 -3.813 1.00 0.00 H new ATOM 1060 N ASP A 73 20.420 6.148 -3.746 1.00 0.00 N ATOM 1061 CA ASP A 73 19.794 7.073 -4.684 1.00 0.00 C ATOM 1062 C ASP A 73 18.675 6.385 -5.460 1.00 0.00 C ATOM 1063 O ASP A 73 18.931 5.627 -6.396 1.00 0.00 O ATOM 1064 CB ASP A 73 20.835 7.633 -5.654 1.00 0.00 C ATOM 1065 CG ASP A 73 21.618 6.541 -6.357 1.00 0.00 C ATOM 1066 OD1 ASP A 73 22.391 5.834 -5.677 1.00 0.00 O ATOM 1067 OD2 ASP A 73 21.457 6.393 -7.587 1.00 0.00 O ATOM 0 H ASP A 73 21.438 6.206 -3.712 1.00 0.00 H new ATOM 0 HA ASP A 73 19.363 7.895 -4.112 1.00 0.00 H new ATOM 0 HB2 ASP A 73 20.337 8.255 -6.398 1.00 0.00 H new ATOM 0 HB3 ASP A 73 21.525 8.278 -5.110 1.00 0.00 H new ATOM 1072 N TRP A 74 17.436 6.654 -5.065 1.00 0.00 N ATOM 1073 CA TRP A 74 16.278 6.059 -5.724 1.00 0.00 C ATOM 1074 C TRP A 74 16.204 6.487 -7.185 1.00 0.00 C ATOM 1075 O TRP A 74 16.191 7.679 -7.494 1.00 0.00 O ATOM 1076 CB TRP A 74 14.992 6.458 -4.997 1.00 0.00 C ATOM 1077 CG TRP A 74 13.752 5.937 -5.657 1.00 0.00 C ATOM 1078 CD1 TRP A 74 12.751 6.676 -6.221 1.00 0.00 C ATOM 1079 CD2 TRP A 74 13.379 4.564 -5.820 1.00 0.00 C ATOM 1080 NE1 TRP A 74 11.779 5.846 -6.724 1.00 0.00 N ATOM 1081 CE2 TRP A 74 12.141 4.545 -6.492 1.00 0.00 C ATOM 1082 CE3 TRP A 74 13.971 3.349 -5.465 1.00 0.00 C ATOM 1083 CZ2 TRP A 74 11.487 3.359 -6.813 1.00 0.00 C ATOM 1084 CZ3 TRP A 74 13.321 2.173 -5.785 1.00 0.00 C ATOM 1085 CH2 TRP A 74 12.090 2.184 -6.454 1.00 0.00 C ATOM 0 H TRP A 74 17.207 7.280 -4.293 1.00 0.00 H new ATOM 0 HA TRP A 74 16.387 4.975 -5.688 1.00 0.00 H new ATOM 0 HB2 TRP A 74 15.033 6.088 -3.972 1.00 0.00 H new ATOM 0 HB3 TRP A 74 14.936 7.545 -4.942 1.00 0.00 H new ATOM 0 HD1 TRP A 74 12.727 7.755 -6.265 1.00 0.00 H new ATOM 0 HE1 TRP A 74 10.926 6.149 -7.194 1.00 0.00 H new ATOM 0 HE3 TRP A 74 14.920 3.330 -4.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 74 10.537 3.366 -7.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 74 13.770 1.228 -5.515 1.00 0.00 H new ATOM 0 HH2 TRP A 74 11.608 1.247 -6.691 1.00 0.00 H new ATOM 1096 N VAL A 75 16.156 5.507 -8.082 1.00 0.00 N ATOM 1097 CA VAL A 75 16.082 5.783 -9.512 1.00 0.00 C ATOM 1098 C VAL A 75 15.034 4.905 -10.188 1.00 0.00 C ATOM 1099 O VAL A 75 15.283 3.735 -10.478 1.00 0.00 O ATOM 1100 CB VAL A 75 17.443 5.560 -10.198 1.00 0.00 C ATOM 1101 CG1 VAL A 75 17.335 5.813 -11.694 1.00 0.00 C ATOM 1102 CG2 VAL A 75 18.507 6.450 -9.573 1.00 0.00 C ATOM 0 H VAL A 75 16.167 4.515 -7.844 1.00 0.00 H new ATOM 0 HA VAL A 75 15.798 6.830 -9.618 1.00 0.00 H new ATOM 0 HB VAL A 75 17.739 4.521 -10.050 1.00 0.00 H new ATOM 0 HG11 VAL A 75 18.306 5.651 -12.162 1.00 0.00 H new ATOM 0 HG12 VAL A 75 16.605 5.129 -12.127 1.00 0.00 H new ATOM 0 HG13 VAL A 75 17.016 6.841 -11.867 1.00 0.00 H new ATOM 0 HG21 VAL A 75 19.462 6.279 -10.070 1.00 0.00 H new ATOM 0 HG22 VAL A 75 18.220 7.495 -9.688 1.00 0.00 H new ATOM 0 HG23 VAL A 75 18.602 6.214 -8.513 1.00 0.00 H new ATOM 1112 N VAL A 76 13.861 5.478 -10.436 1.00 0.00 N ATOM 1113 CA VAL A 76 12.775 4.748 -11.079 1.00 0.00 C ATOM 1114 C VAL A 76 13.265 4.017 -12.323 1.00 0.00 C ATOM 1115 O VAL A 76 13.534 4.636 -13.353 1.00 0.00 O ATOM 1116 CB VAL A 76 11.621 5.690 -11.471 1.00 0.00 C ATOM 1117 CG1 VAL A 76 10.518 4.918 -12.179 1.00 0.00 C ATOM 1118 CG2 VAL A 76 11.078 6.408 -10.245 1.00 0.00 C ATOM 0 H VAL A 76 13.638 6.445 -10.202 1.00 0.00 H new ATOM 0 HA VAL A 76 12.410 4.020 -10.354 1.00 0.00 H new ATOM 0 HB VAL A 76 12.007 6.440 -12.161 1.00 0.00 H new ATOM 0 HG11 VAL A 76 9.712 5.600 -12.448 1.00 0.00 H new ATOM 0 HG12 VAL A 76 10.919 4.456 -13.081 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.132 4.144 -11.516 1.00 0.00 H new ATOM 0 HG21 VAL A 76 10.264 7.069 -10.541 1.00 0.00 H new ATOM 0 HG22 VAL A 76 10.708 5.675 -9.528 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.873 6.995 -9.785 1.00 0.00 H new ATOM 1128 N GLN A 77 13.379 2.697 -12.221 1.00 0.00 N ATOM 1129 CA GLN A 77 13.838 1.881 -13.339 1.00 0.00 C ATOM 1130 C GLN A 77 12.693 1.586 -14.303 1.00 0.00 C ATOM 1131 O GLN A 77 12.759 1.929 -15.483 1.00 0.00 O ATOM 1132 CB GLN A 77 14.441 0.571 -12.828 1.00 0.00 C ATOM 1133 CG GLN A 77 15.110 -0.255 -13.915 1.00 0.00 C ATOM 1134 CD GLN A 77 16.147 -1.214 -13.364 1.00 0.00 C ATOM 1135 OE1 GLN A 77 17.299 -1.217 -13.798 1.00 0.00 O ATOM 1136 NE2 GLN A 77 15.742 -2.035 -12.402 1.00 0.00 N ATOM 0 H GLN A 77 13.160 2.170 -11.376 1.00 0.00 H new ATOM 0 HA GLN A 77 14.605 2.441 -13.875 1.00 0.00 H new ATOM 0 HB2 GLN A 77 15.173 0.796 -12.052 1.00 0.00 H new ATOM 0 HB3 GLN A 77 13.655 -0.024 -12.363 1.00 0.00 H new ATOM 0 HG2 GLN A 77 14.351 -0.819 -14.457 1.00 0.00 H new ATOM 0 HG3 GLN A 77 15.584 0.413 -14.634 1.00 0.00 H new ATOM 0 HE21 GLN A 77 14.777 -1.998 -12.073 1.00 0.00 H new ATOM 0 HE22 GLN A 77 16.396 -2.703 -11.993 1.00 0.00 H new ATOM 1145 N ARG A 78 11.646 0.947 -13.792 1.00 0.00 N ATOM 1146 CA ARG A 78 10.488 0.604 -14.608 1.00 0.00 C ATOM 1147 C ARG A 78 9.217 0.573 -13.764 1.00 0.00 C ATOM 1148 O ARG A 78 9.278 0.476 -12.538 1.00 0.00 O ATOM 1149 CB ARG A 78 10.697 -0.753 -15.284 1.00 0.00 C ATOM 1150 CG ARG A 78 10.938 -1.890 -14.305 1.00 0.00 C ATOM 1151 CD ARG A 78 10.703 -3.244 -14.955 1.00 0.00 C ATOM 1152 NE ARG A 78 9.282 -3.519 -15.150 1.00 0.00 N ATOM 1153 CZ ARG A 78 8.794 -4.730 -15.395 1.00 0.00 C ATOM 1154 NH1 ARG A 78 9.609 -5.773 -15.475 1.00 0.00 N ATOM 1155 NH2 ARG A 78 7.489 -4.899 -15.561 1.00 0.00 N ATOM 0 H ARG A 78 11.576 0.656 -12.817 1.00 0.00 H new ATOM 0 HA ARG A 78 10.376 1.371 -15.374 1.00 0.00 H new ATOM 0 HB2 ARG A 78 9.822 -0.986 -15.890 1.00 0.00 H new ATOM 0 HB3 ARG A 78 11.546 -0.684 -15.964 1.00 0.00 H new ATOM 0 HG2 ARG A 78 11.960 -1.838 -13.930 1.00 0.00 H new ATOM 0 HG3 ARG A 78 10.277 -1.778 -13.446 1.00 0.00 H new ATOM 0 HD2 ARG A 78 11.214 -3.278 -15.917 1.00 0.00 H new ATOM 0 HD3 ARG A 78 11.141 -4.025 -14.334 1.00 0.00 H new ATOM 0 HE ARG A 78 8.628 -2.738 -15.095 1.00 0.00 H new ATOM 0 HH11 ARG A 78 10.613 -5.646 -15.348 1.00 0.00 H new ATOM 0 HH12 ARG A 78 9.232 -6.702 -15.663 1.00 0.00 H new ATOM 0 HH21 ARG A 78 6.859 -4.099 -15.501 1.00 0.00 H new ATOM 0 HH22 ARG A 78 7.115 -5.829 -15.749 1.00 0.00 H new ATOM 1169 N ILE A 79 8.070 0.658 -14.428 1.00 0.00 N ATOM 1170 CA ILE A 79 6.785 0.639 -13.738 1.00 0.00 C ATOM 1171 C ILE A 79 5.740 -0.126 -14.543 1.00 0.00 C ATOM 1172 O ILE A 79 5.768 -0.128 -15.773 1.00 0.00 O ATOM 1173 CB ILE A 79 6.269 2.065 -13.472 1.00 0.00 C ATOM 1174 CG1 ILE A 79 7.271 2.843 -12.617 1.00 0.00 C ATOM 1175 CG2 ILE A 79 4.909 2.017 -12.791 1.00 0.00 C ATOM 1176 CD1 ILE A 79 7.140 4.344 -12.747 1.00 0.00 C ATOM 0 H ILE A 79 8.003 0.741 -15.442 1.00 0.00 H new ATOM 0 HA ILE A 79 6.946 0.135 -12.785 1.00 0.00 H new ATOM 0 HB ILE A 79 6.159 2.579 -14.427 1.00 0.00 H new ATOM 0 HG12 ILE A 79 7.138 2.564 -11.572 1.00 0.00 H new ATOM 0 HG13 ILE A 79 8.282 2.549 -12.899 1.00 0.00 H new ATOM 0 HG21 ILE A 79 4.557 3.032 -12.609 1.00 0.00 H new ATOM 0 HG22 ILE A 79 4.199 1.496 -13.433 1.00 0.00 H new ATOM 0 HG23 ILE A 79 4.996 1.488 -11.842 1.00 0.00 H new ATOM 0 HD11 ILE A 79 7.882 4.830 -12.113 1.00 0.00 H new ATOM 0 HD12 ILE A 79 7.303 4.635 -13.785 1.00 0.00 H new ATOM 0 HD13 ILE A 79 6.141 4.650 -12.437 1.00 0.00 H new ATOM 1188 N GLY A 80 4.818 -0.775 -13.839 1.00 0.00 N ATOM 1189 CA GLY A 80 3.775 -1.534 -14.504 1.00 0.00 C ATOM 1190 C GLY A 80 3.848 -3.016 -14.193 1.00 0.00 C ATOM 1191 O GLY A 80 4.935 -3.581 -14.079 1.00 0.00 O ATOM 0 H GLY A 80 4.775 -0.789 -12.820 1.00 0.00 H new ATOM 0 HA2 GLY A 80 2.801 -1.150 -14.201 1.00 0.00 H new ATOM 0 HA3 GLY A 80 3.854 -1.388 -15.581 1.00 0.00 H new ATOM 1195 N LYS A 81 2.687 -3.647 -14.054 1.00 0.00 N ATOM 1196 CA LYS A 81 2.622 -5.073 -13.754 1.00 0.00 C ATOM 1197 C LYS A 81 2.380 -5.885 -15.022 1.00 0.00 C ATOM 1198 O LYS A 81 2.376 -7.113 -14.957 1.00 0.00 O ATOM 1199 CB LYS A 81 1.512 -5.351 -12.738 1.00 0.00 C ATOM 1200 CG LYS A 81 0.299 -4.451 -12.900 1.00 0.00 C ATOM 1201 CD LYS A 81 0.534 -3.082 -12.285 1.00 0.00 C ATOM 1202 CE LYS A 81 -0.150 -1.986 -13.087 1.00 0.00 C ATOM 1203 NZ LYS A 81 -1.611 -1.923 -12.806 1.00 0.00 N ATOM 0 H LYS A 81 1.778 -3.193 -14.144 1.00 0.00 H new ATOM 0 HA LYS A 81 3.579 -5.374 -13.328 1.00 0.00 H new ATOM 0 HB2 LYS A 81 1.198 -6.390 -12.831 1.00 0.00 H new ATOM 0 HB3 LYS A 81 1.913 -5.228 -11.732 1.00 0.00 H new ATOM 0 HG2 LYS A 81 0.066 -4.340 -13.959 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -0.567 -4.918 -12.431 1.00 0.00 H new ATOM 0 HD2 LYS A 81 0.160 -3.073 -11.261 1.00 0.00 H new ATOM 0 HD3 LYS A 81 1.605 -2.883 -12.235 1.00 0.00 H new ATOM 0 HE2 LYS A 81 0.307 -1.025 -12.852 1.00 0.00 H new ATOM 0 HE3 LYS A 81 0.008 -2.162 -14.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -2.041 -1.164 -13.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -2.052 -2.832 -13.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -1.762 -1.730 -11.795 1.00 0.00 H new TER 1217 LYS A 81 HETATM 1218 ZN ZN A 201 3.463 0.795 -0.098 1.00 0.00 ZN HETATM 1219 ZN ZN A 401 -1.133 2.740 -2.977 1.00 0.00 ZN HETATM 1220 ZN ZN A 601 16.755 -0.372 -2.612 1.00 0.00 ZN