USER MOD reduce.3.24.130724 H: found=0, std=0, add=582, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 581 hydrogens (28 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 21 ASNHD21 : A 21 ASN ND2 : A 121 NAG C1 :(H bumps) USER MOD NoAdj-H: A 48 ASNHD21 : A 48 ASN ND2 : A 148 NAG C1 :(H bumps) USER MOD Set 1.1: A 18 GLN : amide:sc= -3.2! C(o=-3.3!,f=-7.5!) USER MOD Set 1.2: A 121 NAG O3 : rot 180:sc= -0.0659 USER MOD Set 2.1: A 49 GLN : amide:sc= -3.03! C(o=-3!,f=-6.4!) USER MOD Set 2.2: A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -3.3! C(o=-3.3!,f=-3.1!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= -0.141 K(o=-0.14,f=-0.74) USER MOD Single : A 23 THR OG1 : rot -127:sc= -2.66! USER MOD Single : A 24 SER OG : rot 2:sc= 1.18 USER MOD Single : A 25 TYR OH : rot -115:sc= 0.925 USER MOD Single : A 38 HIS : no HD1:sc= -8.64! C(o=-8.6!,f=-12!) USER MOD Single : A 41 HIS : no HD1:sc= -9.46! C(o=-9.5!,f=-16!) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 MET CE :methyl 178:sc= -4.85! (180deg=-4.88!) USER MOD Single : A 59 ASN : amide:sc=-0.00619 X(o=-0.0062,f=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.0309 USER MOD Single : A 61 GLN : amide:sc= -9.57! C(o=-9.6!,f=-12!) USER MOD Single : A 63 SER OG : rot 150:sc= -0.387 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 THR OG1 : rot 61:sc= 1.2 USER MOD Single : A 121 NAG O4 : rot 160:sc= 0 USER MOD Single : A 121 NAG O6 : rot -29:sc= 0.426 USER MOD Single : A 148 NAG O3 : rot 62:sc= 0.0939 USER MOD Single : A 148 NAG O4 : rot 180:sc= 0 USER MOD Single : A 148 NAG O6 : rot -30:sc= 0.111 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 3.386 -10.495 23.546 1.00 0.00 N ATOM 2 CA HIS A 1 4.811 -10.235 23.376 1.00 0.00 C ATOM 3 C HIS A 1 5.046 -9.017 22.480 1.00 0.00 C ATOM 4 O HIS A 1 4.331 -8.773 21.516 1.00 0.00 O ATOM 5 CB HIS A 1 5.540 -11.440 22.782 1.00 0.00 C ATOM 6 CG HIS A 1 6.969 -11.510 23.239 1.00 0.00 C ATOM 7 ND1 HIS A 1 7.405 -11.785 24.619 1.00 0.00 N ATOM 8 CD2 HIS A 1 8.067 -11.335 22.482 1.00 0.00 C ATOM 9 CE1 HIS A 1 8.749 -11.743 24.575 1.00 0.00 C ATOM 10 NE2 HIS A 1 9.239 -11.484 23.354 1.00 0.00 N ATOM 0 H1 HIS A 1 3.255 -11.326 24.158 1.00 0.00 H new ATOM 0 H2 HIS A 1 2.932 -9.668 23.984 1.00 0.00 H new ATOM 0 H3 HIS A 1 2.953 -10.677 22.618 1.00 0.00 H new ATOM 0 HA HIS A 1 5.213 -10.037 24.370 1.00 0.00 H new ATOM 0 HB2 HIS A 1 5.022 -12.355 23.068 1.00 0.00 H new ATOM 0 HB3 HIS A 1 5.509 -11.383 21.694 1.00 0.00 H new ATOM 0 HD2 HIS A 1 8.084 -11.123 21.423 1.00 0.00 H new ATOM 0 HE1 HIS A 1 9.374 -11.903 25.441 1.00 0.00 H new ATOM 0 HE2 HIS A 1 10.220 -11.407 23.087 1.00 0.00 H new ATOM 20 N MET A 2 6.099 -8.276 22.870 1.00 0.00 N ATOM 21 CA MET A 2 5.850 -7.135 23.730 1.00 0.00 C ATOM 22 C MET A 2 4.859 -6.188 23.052 1.00 0.00 C ATOM 23 O MET A 2 4.789 -6.091 21.833 1.00 0.00 O ATOM 24 CB MET A 2 7.163 -6.409 24.019 1.00 0.00 C ATOM 25 CG MET A 2 7.790 -6.871 25.335 1.00 0.00 C ATOM 26 SD MET A 2 9.578 -7.015 25.188 1.00 0.00 S ATOM 27 CE MET A 2 9.995 -5.292 25.502 1.00 0.00 C ATOM 0 H MET A 2 7.073 -8.442 22.615 1.00 0.00 H new ATOM 0 HA MET A 2 5.424 -7.477 24.673 1.00 0.00 H new ATOM 0 HB2 MET A 2 7.863 -6.584 23.202 1.00 0.00 H new ATOM 0 HB3 MET A 2 6.983 -5.335 24.060 1.00 0.00 H new ATOM 0 HG2 MET A 2 7.543 -6.164 26.127 1.00 0.00 H new ATOM 0 HG3 MET A 2 7.367 -7.833 25.624 1.00 0.00 H new ATOM 0 HE1 MET A 2 11.077 -5.165 25.456 1.00 0.00 H new ATOM 0 HE2 MET A 2 9.523 -4.660 24.749 1.00 0.00 H new ATOM 0 HE3 MET A 2 9.638 -5.006 26.491 1.00 0.00 H new ATOM 37 N GLU A 3 4.100 -5.507 23.929 1.00 0.00 N ATOM 38 CA GLU A 3 3.930 -4.078 23.743 1.00 0.00 C ATOM 39 C GLU A 3 2.899 -3.563 24.754 1.00 0.00 C ATOM 40 O GLU A 3 2.355 -4.308 25.560 1.00 0.00 O ATOM 41 CB GLU A 3 3.496 -3.794 22.300 1.00 0.00 C ATOM 42 CG GLU A 3 4.699 -3.505 21.396 1.00 0.00 C ATOM 43 CD GLU A 3 4.545 -2.169 20.661 1.00 0.00 C ATOM 44 OE1 GLU A 3 3.807 -1.308 21.137 1.00 0.00 O ATOM 45 OE2 GLU A 3 5.169 -2.004 19.615 1.00 0.00 O ATOM 0 H GLU A 3 3.620 -5.910 24.734 1.00 0.00 H new ATOM 0 HA GLU A 3 4.872 -3.557 23.915 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.944 -4.650 21.910 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.816 -2.942 22.285 1.00 0.00 H new ATOM 0 HG2 GLU A 3 5.609 -3.488 21.995 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.810 -4.310 20.669 1.00 0.00 H new ATOM 52 N PRO A 4 2.663 -2.236 24.659 1.00 0.00 N ATOM 53 CA PRO A 4 1.365 -1.629 24.932 1.00 0.00 C ATOM 54 C PRO A 4 0.279 -2.071 23.948 1.00 0.00 C ATOM 55 O PRO A 4 -0.561 -1.295 23.509 1.00 0.00 O ATOM 56 CB PRO A 4 1.583 -0.124 24.778 1.00 0.00 C ATOM 57 CG PRO A 4 3.021 0.072 24.283 1.00 0.00 C ATOM 58 CD PRO A 4 3.707 -1.293 24.308 1.00 0.00 C ATOM 0 HA PRO A 4 1.021 -1.927 25.923 1.00 0.00 H new ATOM 0 HB2 PRO A 4 0.870 0.298 24.070 1.00 0.00 H new ATOM 0 HB3 PRO A 4 1.429 0.387 25.728 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.026 0.485 23.274 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.552 0.780 24.920 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.144 -1.532 23.338 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.517 -1.313 25.037 1.00 0.00 H new ATOM 66 N VAL A 5 0.375 -3.375 23.649 1.00 0.00 N ATOM 67 CA VAL A 5 -0.220 -3.911 22.440 1.00 0.00 C ATOM 68 C VAL A 5 -1.524 -3.198 22.090 1.00 0.00 C ATOM 69 O VAL A 5 -2.447 -3.067 22.884 1.00 0.00 O ATOM 70 CB VAL A 5 -0.450 -5.412 22.589 1.00 0.00 C ATOM 71 CG1 VAL A 5 -0.939 -5.776 23.994 1.00 0.00 C ATOM 72 CG2 VAL A 5 -1.402 -5.942 21.518 1.00 0.00 C ATOM 0 H VAL A 5 0.856 -4.063 24.228 1.00 0.00 H new ATOM 0 HA VAL A 5 0.476 -3.739 21.619 1.00 0.00 H new ATOM 0 HB VAL A 5 0.515 -5.898 22.444 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.091 -6.853 24.059 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.195 -5.470 24.729 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.880 -5.264 24.196 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.543 -7.014 21.655 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.364 -5.436 21.603 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.980 -5.755 20.531 1.00 0.00 H new ATOM 82 N ASP A 6 -1.496 -2.754 20.822 1.00 0.00 N ATOM 83 CA ASP A 6 -2.603 -2.927 19.889 1.00 0.00 C ATOM 84 C ASP A 6 -3.796 -3.650 20.537 1.00 0.00 C ATOM 85 O ASP A 6 -3.655 -4.666 21.206 1.00 0.00 O ATOM 86 CB ASP A 6 -2.049 -3.638 18.643 1.00 0.00 C ATOM 87 CG ASP A 6 -2.804 -4.919 18.265 1.00 0.00 C ATOM 88 OD1 ASP A 6 -3.025 -5.756 19.139 1.00 0.00 O ATOM 89 OD2 ASP A 6 -3.159 -5.065 17.098 1.00 0.00 O ATOM 0 H ASP A 6 -0.697 -2.263 20.421 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.011 -1.961 19.591 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.081 -2.948 17.800 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.001 -3.884 18.814 1.00 0.00 H new ATOM 94 N PRO A 7 -4.983 -3.053 20.286 1.00 0.00 N ATOM 95 CA PRO A 7 -5.601 -3.034 18.974 1.00 0.00 C ATOM 96 C PRO A 7 -4.925 -2.048 18.028 1.00 0.00 C ATOM 97 O PRO A 7 -4.979 -0.832 18.167 1.00 0.00 O ATOM 98 CB PRO A 7 -7.033 -2.573 19.193 1.00 0.00 C ATOM 99 CG PRO A 7 -7.101 -2.077 20.633 1.00 0.00 C ATOM 100 CD PRO A 7 -5.786 -2.445 21.323 1.00 0.00 C ATOM 0 HA PRO A 7 -5.525 -4.023 18.522 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.298 -1.779 18.494 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.735 -3.390 19.029 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.255 -0.998 20.657 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.944 -2.531 21.153 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.296 -1.564 21.737 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.953 -3.135 22.150 1.00 0.00 H new ATOM 108 N CYS A 8 -4.306 -2.719 17.057 1.00 0.00 N ATOM 109 CA CYS A 8 -3.896 -2.087 15.812 1.00 0.00 C ATOM 110 C CYS A 8 -2.838 -0.969 15.989 1.00 0.00 C ATOM 111 O CYS A 8 -2.348 -0.393 15.025 1.00 0.00 O ATOM 112 CB CYS A 8 -5.198 -1.574 15.242 1.00 0.00 C ATOM 113 SG CYS A 8 -5.082 -0.668 13.686 1.00 0.00 S ATOM 0 H CYS A 8 -4.077 -3.711 17.115 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.383 -2.786 15.151 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.866 -2.423 15.096 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.665 -0.925 15.983 1.00 0.00 H new ATOM 118 N PHE A 9 -2.535 -0.707 17.272 1.00 0.00 N ATOM 119 CA PHE A 9 -1.372 0.070 17.664 1.00 0.00 C ATOM 120 C PHE A 9 -0.138 -0.291 16.810 1.00 0.00 C ATOM 121 O PHE A 9 -0.114 -0.120 15.597 1.00 0.00 O ATOM 122 CB PHE A 9 -1.155 -0.124 19.172 1.00 0.00 C ATOM 123 CG PHE A 9 -0.285 0.956 19.744 1.00 0.00 C ATOM 124 CD1 PHE A 9 -0.675 2.339 19.636 1.00 0.00 C ATOM 125 CD2 PHE A 9 0.947 0.617 20.410 1.00 0.00 C ATOM 126 CE1 PHE A 9 0.157 3.374 20.191 1.00 0.00 C ATOM 127 CE2 PHE A 9 1.783 1.650 20.961 1.00 0.00 C ATOM 128 CZ PHE A 9 1.386 3.028 20.853 1.00 0.00 C ATOM 0 H PHE A 9 -3.097 -1.033 18.058 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.538 1.131 17.476 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.118 -0.126 19.682 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.697 -1.096 19.353 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.596 2.600 19.136 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.244 -0.418 20.496 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.141 4.409 20.110 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.708 1.391 21.455 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.011 3.804 21.269 1.00 0.00 H new ATOM 138 N ARG A 10 0.877 -0.772 17.551 1.00 0.00 N ATOM 139 CA ARG A 10 1.823 -1.800 17.152 1.00 0.00 C ATOM 140 C ARG A 10 1.760 -2.075 15.662 1.00 0.00 C ATOM 141 O ARG A 10 2.683 -1.880 14.881 1.00 0.00 O ATOM 142 CB ARG A 10 1.525 -3.070 17.947 1.00 0.00 C ATOM 143 CG ARG A 10 2.766 -3.581 18.676 1.00 0.00 C ATOM 144 CD ARG A 10 2.967 -5.084 18.480 1.00 0.00 C ATOM 145 NE ARG A 10 2.886 -5.416 17.071 1.00 0.00 N ATOM 146 CZ ARG A 10 2.058 -6.409 16.699 1.00 0.00 C ATOM 147 NH1 ARG A 10 0.747 -6.194 16.639 1.00 0.00 N ATOM 148 NH2 ARG A 10 2.550 -7.606 16.390 1.00 0.00 N ATOM 0 H ARG A 10 1.059 -0.427 18.494 1.00 0.00 H new ATOM 0 HA ARG A 10 2.834 -1.453 17.366 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.734 -2.870 18.670 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.154 -3.843 17.274 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.645 -3.047 18.314 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.677 -3.363 19.740 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.936 -5.384 18.878 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.209 -5.636 19.036 1.00 0.00 H new ATOM 0 HE ARG A 10 3.441 -4.911 16.381 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.369 -5.276 16.875 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.119 -6.947 16.357 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.556 -7.771 16.435 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.922 -8.358 16.108 1.00 0.00 H new ATOM 162 N ALA A 11 0.549 -2.548 15.389 1.00 0.00 N ATOM 163 CA ALA A 11 0.169 -3.101 14.096 1.00 0.00 C ATOM 164 C ALA A 11 1.417 -3.447 13.258 1.00 0.00 C ATOM 165 O ALA A 11 2.379 -4.014 13.762 1.00 0.00 O ATOM 166 CB ALA A 11 -0.755 -2.109 13.384 1.00 0.00 C ATOM 0 H ALA A 11 -0.208 -2.558 16.072 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.374 -4.036 14.236 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.045 -2.514 12.414 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.646 -1.943 13.989 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.232 -1.163 13.241 1.00 0.00 H new ATOM 172 N ASN A 12 1.346 -3.076 11.964 1.00 0.00 N ATOM 173 CA ASN A 12 2.578 -2.686 11.288 1.00 0.00 C ATOM 174 C ASN A 12 2.298 -1.961 9.955 1.00 0.00 C ATOM 175 O ASN A 12 3.082 -2.029 9.016 1.00 0.00 O ATOM 176 CB ASN A 12 3.424 -3.933 11.024 1.00 0.00 C ATOM 177 CG ASN A 12 4.394 -4.166 12.184 1.00 0.00 C ATOM 178 OD1 ASN A 12 5.144 -3.286 12.590 1.00 0.00 O ATOM 179 ND2 ASN A 12 4.324 -5.414 12.683 1.00 0.00 N ATOM 0 H ASN A 12 0.496 -3.041 11.401 1.00 0.00 H new ATOM 0 HA ASN A 12 3.114 -1.993 11.936 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.777 -4.801 10.901 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.979 -3.815 10.094 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.926 -5.687 13.460 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.669 -6.087 12.284 1.00 0.00 H new ATOM 186 N CYS A 13 1.141 -1.272 9.936 1.00 0.00 N ATOM 187 CA CYS A 13 0.752 -0.501 8.775 1.00 0.00 C ATOM 188 C CYS A 13 1.956 0.198 8.156 1.00 0.00 C ATOM 189 O CYS A 13 2.498 1.172 8.662 1.00 0.00 O ATOM 190 CB CYS A 13 -0.358 0.469 9.173 1.00 0.00 C ATOM 191 SG CYS A 13 -1.567 -0.461 10.127 1.00 0.00 S ATOM 0 H CYS A 13 0.477 -1.243 10.710 1.00 0.00 H new ATOM 0 HA CYS A 13 0.361 -1.162 8.002 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.045 1.293 9.762 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.821 0.907 8.289 1.00 0.00 H new ATOM 196 N GLU A 14 2.318 -0.409 7.012 1.00 0.00 N ATOM 197 CA GLU A 14 2.615 0.327 5.786 1.00 0.00 C ATOM 198 C GLU A 14 2.273 1.823 5.922 1.00 0.00 C ATOM 199 O GLU A 14 3.118 2.668 6.194 1.00 0.00 O ATOM 200 CB GLU A 14 1.821 -0.274 4.620 1.00 0.00 C ATOM 201 CG GLU A 14 1.938 0.572 3.349 1.00 0.00 C ATOM 202 CD GLU A 14 3.271 0.288 2.652 1.00 0.00 C ATOM 203 OE1 GLU A 14 3.812 -0.801 2.838 1.00 0.00 O ATOM 204 OE2 GLU A 14 3.753 1.160 1.931 1.00 0.00 O ATOM 0 H GLU A 14 2.411 -1.421 6.919 1.00 0.00 H new ATOM 0 HA GLU A 14 3.685 0.242 5.596 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.181 -1.283 4.418 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.772 -0.361 4.902 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.111 0.348 2.675 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.867 1.631 3.599 1.00 0.00 H new ATOM 211 N TYR A 15 0.970 2.065 5.699 1.00 0.00 N ATOM 212 CA TYR A 15 0.333 3.277 6.170 1.00 0.00 C ATOM 213 C TYR A 15 -0.007 3.100 7.654 1.00 0.00 C ATOM 214 O TYR A 15 0.844 2.795 8.480 1.00 0.00 O ATOM 215 CB TYR A 15 -0.885 3.509 5.265 1.00 0.00 C ATOM 216 CG TYR A 15 -1.251 4.953 5.062 1.00 0.00 C ATOM 217 CD1 TYR A 15 -2.007 5.693 6.044 1.00 0.00 C ATOM 218 CD2 TYR A 15 -0.887 5.597 3.826 1.00 0.00 C ATOM 219 CE1 TYR A 15 -2.434 7.040 5.770 1.00 0.00 C ATOM 220 CE2 TYR A 15 -1.310 6.943 3.549 1.00 0.00 C ATOM 221 CZ TYR A 15 -2.087 7.665 4.522 1.00 0.00 C ATOM 222 OH TYR A 15 -2.500 8.953 4.254 1.00 0.00 O ATOM 0 H TYR A 15 0.350 1.431 5.195 1.00 0.00 H new ATOM 0 HA TYR A 15 0.968 4.161 6.111 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.689 3.058 4.292 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.742 2.988 5.691 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.254 5.233 6.990 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.291 5.064 3.100 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.015 7.582 6.502 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.045 7.411 2.613 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.179 9.222 3.368 1.00 0.00 H new ATOM 232 N GLN A 16 -1.297 3.322 7.924 1.00 0.00 N ATOM 233 CA GLN A 16 -1.750 3.327 9.300 1.00 0.00 C ATOM 234 C GLN A 16 -2.785 2.249 9.573 1.00 0.00 C ATOM 235 O GLN A 16 -2.955 1.286 8.837 1.00 0.00 O ATOM 236 CB GLN A 16 -2.268 4.708 9.690 1.00 0.00 C ATOM 237 CG GLN A 16 -1.808 5.054 11.106 1.00 0.00 C ATOM 238 CD GLN A 16 -2.323 6.437 11.511 1.00 0.00 C ATOM 239 OE1 GLN A 16 -1.693 7.458 11.266 1.00 0.00 O ATOM 240 NE2 GLN A 16 -3.508 6.392 12.145 1.00 0.00 N ATOM 0 H GLN A 16 -2.020 3.495 7.225 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.889 3.093 9.926 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.902 5.456 8.986 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.357 4.726 9.637 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -2.173 4.303 11.807 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.719 5.035 11.156 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.965 5.495 12.308 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.950 7.255 12.462 1.00 0.00 H new ATOM 249 N CYS A 17 -3.435 2.508 10.719 1.00 0.00 N ATOM 250 CA CYS A 17 -3.884 1.403 11.545 1.00 0.00 C ATOM 251 C CYS A 17 -5.410 1.420 11.673 1.00 0.00 C ATOM 252 O CYS A 17 -5.989 2.187 12.432 1.00 0.00 O ATOM 253 CB CYS A 17 -3.219 1.487 12.923 1.00 0.00 C ATOM 254 SG CYS A 17 -4.364 1.140 14.273 1.00 0.00 S ATOM 0 H CYS A 17 -3.650 3.439 11.075 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.596 0.462 11.075 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.390 0.781 12.965 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.797 2.483 13.058 1.00 0.00 H new ATOM 259 N GLN A 18 -6.007 0.518 10.875 1.00 0.00 N ATOM 260 CA GLN A 18 -7.443 0.342 10.976 1.00 0.00 C ATOM 261 C GLN A 18 -7.771 -0.937 11.755 1.00 0.00 C ATOM 262 O GLN A 18 -7.567 -2.047 11.278 1.00 0.00 O ATOM 263 CB GLN A 18 -8.017 0.232 9.571 1.00 0.00 C ATOM 264 CG GLN A 18 -9.540 0.369 9.562 1.00 0.00 C ATOM 265 CD GLN A 18 -9.935 1.847 9.605 1.00 0.00 C ATOM 266 OE1 GLN A 18 -10.753 2.273 10.412 1.00 0.00 O ATOM 267 NE2 GLN A 18 -9.301 2.592 8.682 1.00 0.00 N ATOM 0 H GLN A 18 -5.534 -0.069 10.188 1.00 0.00 H new ATOM 0 HA GLN A 18 -7.876 1.193 11.502 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -7.580 1.005 8.939 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -7.737 -0.729 9.139 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.950 -0.099 8.667 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -9.965 -0.154 10.419 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -8.632 2.157 8.047 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.489 3.592 8.617 1.00 0.00 H new ATOM 276 N PRO A 19 -8.295 -0.719 12.982 1.00 0.00 N ATOM 277 CA PRO A 19 -9.047 -1.730 13.713 1.00 0.00 C ATOM 278 C PRO A 19 -10.283 -2.246 12.967 1.00 0.00 C ATOM 279 O PRO A 19 -11.408 -1.824 13.203 1.00 0.00 O ATOM 280 CB PRO A 19 -9.427 -1.072 15.037 1.00 0.00 C ATOM 281 CG PRO A 19 -8.572 0.194 15.136 1.00 0.00 C ATOM 282 CD PRO A 19 -8.073 0.508 13.726 1.00 0.00 C ATOM 0 HA PRO A 19 -8.437 -2.623 13.850 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.489 -0.829 15.062 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -9.233 -1.741 15.876 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.157 1.024 15.532 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.734 0.041 15.816 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -8.620 1.343 13.288 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -7.019 0.785 13.730 1.00 0.00 H new ATOM 290 N LEU A 20 -9.978 -3.181 12.047 1.00 0.00 N ATOM 291 CA LEU A 20 -10.767 -4.397 11.910 1.00 0.00 C ATOM 292 C LEU A 20 -11.650 -4.284 10.684 1.00 0.00 C ATOM 293 O LEU A 20 -11.386 -4.787 9.603 1.00 0.00 O ATOM 294 CB LEU A 20 -11.526 -4.757 13.192 1.00 0.00 C ATOM 295 CG LEU A 20 -12.701 -5.694 12.940 1.00 0.00 C ATOM 296 CD1 LEU A 20 -12.665 -6.880 13.904 1.00 0.00 C ATOM 297 CD2 LEU A 20 -14.033 -4.951 13.040 1.00 0.00 C ATOM 0 H LEU A 20 -9.195 -3.109 11.397 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.096 -5.242 11.758 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.838 -5.225 13.896 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -11.890 -3.843 13.662 1.00 0.00 H new ATOM 0 HG LEU A 20 -12.610 -6.078 11.924 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.513 -7.536 13.706 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.737 -7.435 13.764 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.719 -6.517 14.930 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -14.852 -5.646 12.855 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -14.137 -4.524 14.037 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -14.061 -4.152 12.299 1.00 0.00 H new ATOM 309 N ASN A 21 -12.682 -3.519 10.981 1.00 0.00 N ATOM 310 CA ASN A 21 -13.645 -3.213 9.935 1.00 0.00 C ATOM 311 C ASN A 21 -14.653 -4.357 9.743 1.00 0.00 C ATOM 312 O ASN A 21 -15.814 -4.131 9.423 1.00 0.00 O ATOM 313 CB ASN A 21 -12.934 -2.889 8.626 1.00 0.00 C ATOM 314 CG ASN A 21 -13.772 -1.887 7.833 1.00 0.00 C ATOM 315 OD1 ASN A 21 -14.990 -1.993 7.744 1.00 0.00 O ATOM 316 ND2 ASN A 21 -13.040 -0.912 7.268 1.00 0.00 N ATOM 0 H ASN A 21 -12.874 -3.112 11.896 1.00 0.00 H new ATOM 0 HA ASN A 21 -14.206 -2.332 10.249 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.946 -2.475 8.828 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -12.786 -3.799 8.044 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.028 -0.897 7.392 1.00 0.00 H new ATOM 322 N GLN A 22 -14.148 -5.587 9.955 1.00 0.00 N ATOM 323 CA GLN A 22 -14.553 -6.715 9.121 1.00 0.00 C ATOM 324 C GLN A 22 -13.343 -7.294 8.375 1.00 0.00 C ATOM 325 O GLN A 22 -13.222 -8.498 8.185 1.00 0.00 O ATOM 326 CB GLN A 22 -15.639 -6.319 8.114 1.00 0.00 C ATOM 327 CG GLN A 22 -17.025 -6.275 8.756 1.00 0.00 C ATOM 328 CD GLN A 22 -17.936 -7.309 8.092 1.00 0.00 C ATOM 329 OE1 GLN A 22 -17.505 -8.376 7.671 1.00 0.00 O ATOM 330 NE2 GLN A 22 -19.221 -6.915 8.029 1.00 0.00 N ATOM 0 H GLN A 22 -13.472 -5.815 10.684 1.00 0.00 H new ATOM 0 HA GLN A 22 -14.968 -7.474 9.785 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -15.404 -5.342 7.692 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -15.644 -7.030 7.288 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -16.948 -6.477 9.824 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -17.453 -5.278 8.651 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -19.495 -6.007 8.405 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -19.921 -7.524 7.605 1.00 0.00 H new ATOM 339 N THR A 23 -12.464 -6.360 7.966 1.00 0.00 N ATOM 340 CA THR A 23 -11.102 -6.781 7.671 1.00 0.00 C ATOM 341 C THR A 23 -10.514 -7.680 8.758 1.00 0.00 C ATOM 342 O THR A 23 -9.845 -8.676 8.511 1.00 0.00 O ATOM 343 CB THR A 23 -10.210 -5.563 7.433 1.00 0.00 C ATOM 344 OG1 THR A 23 -11.014 -4.473 7.062 1.00 0.00 O ATOM 345 CG2 THR A 23 -9.174 -5.825 6.340 1.00 0.00 C ATOM 0 H THR A 23 -12.664 -5.368 7.841 1.00 0.00 H new ATOM 0 HA THR A 23 -11.141 -7.379 6.760 1.00 0.00 H new ATOM 0 HB THR A 23 -9.673 -5.347 8.357 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.678 -4.088 6.226 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.559 -4.936 6.200 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.540 -6.662 6.633 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.683 -6.065 5.406 1.00 0.00 H new ATOM 353 N SER A 24 -10.835 -7.228 9.967 1.00 0.00 N ATOM 354 CA SER A 24 -10.121 -7.629 11.149 1.00 0.00 C ATOM 355 C SER A 24 -8.627 -7.359 10.974 1.00 0.00 C ATOM 356 O SER A 24 -7.952 -7.857 10.080 1.00 0.00 O ATOM 357 CB SER A 24 -10.479 -9.049 11.518 1.00 0.00 C ATOM 358 OG SER A 24 -9.943 -9.997 10.630 1.00 0.00 O ATOM 0 H SER A 24 -11.598 -6.575 10.142 1.00 0.00 H new ATOM 0 HA SER A 24 -10.423 -7.028 12.007 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.120 -9.259 12.526 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.564 -9.151 11.539 1.00 0.00 H new ATOM 0 HG SER A 24 -9.408 -9.540 9.948 1.00 0.00 H new ATOM 364 N TYR A 25 -8.199 -6.524 11.928 1.00 0.00 N ATOM 365 CA TYR A 25 -7.670 -5.197 11.621 1.00 0.00 C ATOM 366 C TYR A 25 -6.396 -5.295 10.802 1.00 0.00 C ATOM 367 O TYR A 25 -5.600 -6.221 10.899 1.00 0.00 O ATOM 368 CB TYR A 25 -7.368 -4.497 12.948 1.00 0.00 C ATOM 369 CG TYR A 25 -6.320 -5.239 13.726 1.00 0.00 C ATOM 370 CD1 TYR A 25 -6.681 -6.388 14.517 1.00 0.00 C ATOM 371 CD2 TYR A 25 -4.945 -4.819 13.670 1.00 0.00 C ATOM 372 CE1 TYR A 25 -5.672 -7.119 15.238 1.00 0.00 C ATOM 373 CE2 TYR A 25 -3.932 -5.549 14.389 1.00 0.00 C ATOM 374 CZ TYR A 25 -4.298 -6.699 15.171 1.00 0.00 C ATOM 375 OH TYR A 25 -3.330 -7.399 15.863 1.00 0.00 O ATOM 0 H TYR A 25 -8.210 -6.749 12.923 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.402 -4.638 11.038 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.030 -3.479 12.756 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.280 -4.424 13.540 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.713 -6.702 14.569 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.671 -3.953 13.086 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.946 -7.981 15.828 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.900 -5.233 14.341 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.940 -6.823 16.553 1.00 0.00 H new ATOM 385 N LEU A 26 -6.298 -4.238 9.989 1.00 0.00 N ATOM 386 CA LEU A 26 -5.785 -4.469 8.662 1.00 0.00 C ATOM 387 C LEU A 26 -4.469 -3.718 8.483 1.00 0.00 C ATOM 388 O LEU A 26 -3.517 -3.908 9.229 1.00 0.00 O ATOM 389 CB LEU A 26 -6.880 -4.130 7.667 1.00 0.00 C ATOM 390 CG LEU A 26 -7.238 -2.660 7.640 1.00 0.00 C ATOM 391 CD1 LEU A 26 -7.020 -2.093 6.246 1.00 0.00 C ATOM 392 CD2 LEU A 26 -8.697 -2.525 8.059 1.00 0.00 C ATOM 0 H LEU A 26 -6.553 -3.277 10.217 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.529 -5.514 8.486 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.562 -4.437 6.671 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.772 -4.708 7.909 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.603 -2.099 8.326 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.281 -1.035 6.239 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.973 -2.211 5.965 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.649 -2.627 5.534 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.983 -1.473 8.048 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.328 -3.079 7.364 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.825 -2.926 9.064 1.00 0.00 H new ATOM 404 N CYS A 27 -4.486 -2.870 7.448 1.00 0.00 N ATOM 405 CA CYS A 27 -3.933 -1.538 7.627 1.00 0.00 C ATOM 406 C CYS A 27 -4.538 -0.568 6.610 1.00 0.00 C ATOM 407 O CYS A 27 -4.796 -0.893 5.457 1.00 0.00 O ATOM 408 CB CYS A 27 -2.416 -1.568 7.502 1.00 0.00 C ATOM 409 SG CYS A 27 -1.643 -2.165 9.024 1.00 0.00 S ATOM 0 H CYS A 27 -4.860 -3.075 6.521 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.187 -1.190 8.628 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.130 -2.211 6.670 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.048 -0.568 7.273 1.00 0.00 H new ATOM 414 N VAL A 28 -4.733 0.644 7.149 1.00 0.00 N ATOM 415 CA VAL A 28 -5.312 1.727 6.378 1.00 0.00 C ATOM 416 C VAL A 28 -4.474 1.899 5.105 1.00 0.00 C ATOM 417 O VAL A 28 -3.296 1.569 5.073 1.00 0.00 O ATOM 418 CB VAL A 28 -5.369 3.025 7.216 1.00 0.00 C ATOM 419 CG1 VAL A 28 -5.467 2.814 8.736 1.00 0.00 C ATOM 420 CG2 VAL A 28 -4.218 3.966 6.892 1.00 0.00 C ATOM 0 H VAL A 28 -4.496 0.887 8.111 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.341 1.495 6.102 1.00 0.00 H new ATOM 0 HB VAL A 28 -6.309 3.487 6.915 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -5.501 3.782 9.236 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -6.373 2.253 8.968 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.597 2.257 9.083 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.299 4.864 7.504 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.271 3.468 7.101 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.258 4.241 5.838 1.00 0.00 H new ATOM 430 N CYS A 29 -5.152 2.397 4.052 1.00 0.00 N ATOM 431 CA CYS A 29 -4.497 2.296 2.747 1.00 0.00 C ATOM 432 C CYS A 29 -4.259 3.659 2.087 1.00 0.00 C ATOM 433 O CYS A 29 -3.218 3.960 1.516 1.00 0.00 O ATOM 434 CB CYS A 29 -5.347 1.423 1.831 1.00 0.00 C ATOM 435 SG CYS A 29 -4.704 -0.267 1.671 1.00 0.00 S ATOM 0 H CYS A 29 -6.073 2.836 4.073 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.515 1.851 2.909 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.366 1.384 2.217 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -5.398 1.882 0.844 1.00 0.00 H new ATOM 440 N ALA A 30 -5.335 4.429 2.237 1.00 0.00 N ATOM 441 CA ALA A 30 -5.306 5.835 1.868 1.00 0.00 C ATOM 442 C ALA A 30 -5.190 5.986 0.346 1.00 0.00 C ATOM 443 O ALA A 30 -4.204 6.485 -0.181 1.00 0.00 O ATOM 444 CB ALA A 30 -4.155 6.549 2.579 1.00 0.00 C ATOM 0 H ALA A 30 -6.228 4.103 2.608 1.00 0.00 H new ATOM 0 HA ALA A 30 -6.240 6.299 2.184 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.147 7.601 2.292 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.288 6.468 3.658 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.209 6.088 2.294 1.00 0.00 H new ATOM 450 N GLU A 31 -6.281 5.536 -0.305 1.00 0.00 N ATOM 451 CA GLU A 31 -6.214 4.849 -1.574 1.00 0.00 C ATOM 452 C GLU A 31 -5.292 5.559 -2.573 1.00 0.00 C ATOM 453 O GLU A 31 -4.877 6.696 -2.387 1.00 0.00 O ATOM 454 CB GLU A 31 -7.654 4.768 -2.085 1.00 0.00 C ATOM 455 CG GLU A 31 -7.948 5.724 -3.238 1.00 0.00 C ATOM 456 CD GLU A 31 -7.905 7.170 -2.739 1.00 0.00 C ATOM 457 OE1 GLU A 31 -8.827 7.576 -2.034 1.00 0.00 O ATOM 458 OE2 GLU A 31 -6.949 7.874 -3.062 1.00 0.00 O ATOM 0 H GLU A 31 -7.230 5.648 0.051 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.781 3.856 -1.454 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.859 3.748 -2.409 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.335 4.984 -1.262 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.217 5.583 -4.034 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.928 5.505 -3.662 1.00 0.00 H new ATOM 465 N GLY A 32 -5.017 4.801 -3.653 1.00 0.00 N ATOM 466 CA GLY A 32 -3.644 4.394 -3.881 1.00 0.00 C ATOM 467 C GLY A 32 -3.540 2.872 -3.935 1.00 0.00 C ATOM 468 O GLY A 32 -2.937 2.284 -4.822 1.00 0.00 O ATOM 0 H GLY A 32 -5.698 4.479 -4.341 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.282 4.823 -4.815 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.007 4.780 -3.085 1.00 0.00 H new ATOM 472 N PHE A 33 -4.188 2.291 -2.919 1.00 0.00 N ATOM 473 CA PHE A 33 -3.474 1.459 -1.971 1.00 0.00 C ATOM 474 C PHE A 33 -4.394 0.314 -1.551 1.00 0.00 C ATOM 475 O PHE A 33 -5.303 0.454 -0.743 1.00 0.00 O ATOM 476 CB PHE A 33 -3.041 2.321 -0.783 1.00 0.00 C ATOM 477 CG PHE A 33 -1.806 3.110 -1.091 1.00 0.00 C ATOM 478 CD1 PHE A 33 -0.631 2.432 -1.567 1.00 0.00 C ATOM 479 CD2 PHE A 33 -1.768 4.533 -0.885 1.00 0.00 C ATOM 480 CE1 PHE A 33 0.582 3.160 -1.816 1.00 0.00 C ATOM 481 CE2 PHE A 33 -0.560 5.270 -1.142 1.00 0.00 C ATOM 482 CZ PHE A 33 0.617 4.583 -1.606 1.00 0.00 C ATOM 0 H PHE A 33 -5.188 2.385 -2.742 1.00 0.00 H new ATOM 0 HA PHE A 33 -2.574 1.029 -2.411 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -3.849 3.001 -0.513 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -2.859 1.683 0.082 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.661 1.366 -1.739 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -2.650 5.050 -0.536 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.465 2.641 -2.160 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -0.536 6.339 -0.987 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.525 5.135 -1.796 1.00 0.00 H new ATOM 492 N ALA A 34 -4.085 -0.828 -2.184 1.00 0.00 N ATOM 493 CA ALA A 34 -4.929 -1.986 -1.985 1.00 0.00 C ATOM 494 C ALA A 34 -4.132 -3.232 -2.355 1.00 0.00 C ATOM 495 O ALA A 34 -3.441 -3.281 -3.365 1.00 0.00 O ATOM 496 CB ALA A 34 -6.183 -1.871 -2.853 1.00 0.00 C ATOM 0 H ALA A 34 -3.290 -0.961 -2.809 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.244 -2.050 -0.943 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.814 -2.746 -2.698 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.735 -0.972 -2.578 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.895 -1.812 -3.903 1.00 0.00 H new ATOM 502 N PRO A 35 -4.257 -4.232 -1.461 1.00 0.00 N ATOM 503 CA PRO A 35 -3.113 -4.975 -0.969 1.00 0.00 C ATOM 504 C PRO A 35 -2.304 -5.567 -2.122 1.00 0.00 C ATOM 505 O PRO A 35 -2.678 -6.562 -2.731 1.00 0.00 O ATOM 506 CB PRO A 35 -3.698 -6.085 -0.091 1.00 0.00 C ATOM 507 CG PRO A 35 -5.224 -5.900 -0.079 1.00 0.00 C ATOM 508 CD PRO A 35 -5.540 -4.677 -0.944 1.00 0.00 C ATOM 0 HA PRO A 35 -2.428 -4.335 -0.413 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.433 -7.066 -0.484 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -3.296 -6.028 0.920 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -5.722 -6.787 -0.471 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -5.586 -5.755 0.939 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.223 -4.934 -1.754 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -6.021 -3.894 -0.358 1.00 0.00 H new ATOM 516 N ILE A 36 -1.170 -4.884 -2.378 1.00 0.00 N ATOM 517 CA ILE A 36 -0.064 -5.541 -3.061 1.00 0.00 C ATOM 518 C ILE A 36 0.043 -6.999 -2.595 1.00 0.00 C ATOM 519 O ILE A 36 -0.179 -7.315 -1.432 1.00 0.00 O ATOM 520 CB ILE A 36 1.225 -4.773 -2.747 1.00 0.00 C ATOM 521 CG1 ILE A 36 2.477 -5.551 -3.144 1.00 0.00 C ATOM 522 CG2 ILE A 36 1.234 -4.354 -1.278 1.00 0.00 C ATOM 523 CD1 ILE A 36 3.232 -6.048 -1.924 1.00 0.00 C ATOM 0 H ILE A 36 -1.008 -3.909 -2.127 1.00 0.00 H new ATOM 0 HA ILE A 36 -0.231 -5.543 -4.138 1.00 0.00 H new ATOM 0 HB ILE A 36 1.243 -3.870 -3.356 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.197 -6.398 -3.770 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.129 -4.914 -3.742 1.00 0.00 H new ATOM 0 HG21 ILE A 36 2.152 -3.809 -1.061 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.375 -3.713 -1.077 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.181 -5.241 -0.646 1.00 0.00 H new ATOM 0 HD11 ILE A 36 4.118 -6.598 -2.243 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.533 -5.198 -1.312 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.588 -6.706 -1.340 1.00 0.00 H new ATOM 535 N PRO A 37 0.394 -7.877 -3.559 1.00 0.00 N ATOM 536 CA PRO A 37 0.922 -9.189 -3.234 1.00 0.00 C ATOM 537 C PRO A 37 2.001 -9.118 -2.155 1.00 0.00 C ATOM 538 O PRO A 37 3.165 -8.873 -2.446 1.00 0.00 O ATOM 539 CB PRO A 37 1.538 -9.694 -4.537 1.00 0.00 C ATOM 540 CG PRO A 37 1.034 -8.774 -5.659 1.00 0.00 C ATOM 541 CD PRO A 37 0.345 -7.585 -4.984 1.00 0.00 C ATOM 0 HA PRO A 37 0.139 -9.840 -2.845 1.00 0.00 H new ATOM 0 HB2 PRO A 37 2.626 -9.674 -4.482 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.247 -10.727 -4.726 1.00 0.00 H new ATOM 0 HG2 PRO A 37 1.862 -8.437 -6.283 1.00 0.00 H new ATOM 0 HG3 PRO A 37 0.339 -9.304 -6.310 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.858 -6.651 -5.213 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.683 -7.477 -5.329 1.00 0.00 H new ATOM 549 N HIS A 38 1.547 -9.314 -0.899 1.00 0.00 N ATOM 550 CA HIS A 38 0.894 -10.565 -0.486 1.00 0.00 C ATOM 551 C HIS A 38 -0.391 -10.293 0.323 1.00 0.00 C ATOM 552 O HIS A 38 -1.398 -10.982 0.220 1.00 0.00 O ATOM 553 CB HIS A 38 1.802 -11.498 0.349 1.00 0.00 C ATOM 554 CG HIS A 38 3.253 -11.097 0.451 1.00 0.00 C ATOM 555 ND1 HIS A 38 4.055 -10.975 1.674 1.00 0.00 N ATOM 556 CD2 HIS A 38 4.042 -10.719 -0.558 1.00 0.00 C ATOM 557 CE1 HIS A 38 5.205 -10.376 1.308 1.00 0.00 C ATOM 558 NE2 HIS A 38 5.337 -10.275 -0.027 1.00 0.00 N ATOM 0 H HIS A 38 1.623 -8.619 -0.156 1.00 0.00 H new ATOM 0 HA HIS A 38 0.657 -11.071 -1.422 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.393 -11.563 1.357 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.752 -12.499 -0.080 1.00 0.00 H new ATOM 0 HD2 HIS A 38 3.770 -10.737 -1.603 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.942 -10.016 2.011 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.153 -9.961 -0.552 1.00 0.00 H new ATOM 566 N GLU A 39 -0.244 -9.230 1.119 1.00 0.00 N ATOM 567 CA GLU A 39 -0.629 -9.256 2.520 1.00 0.00 C ATOM 568 C GLU A 39 -1.725 -8.208 2.755 1.00 0.00 C ATOM 569 O GLU A 39 -1.905 -7.279 1.976 1.00 0.00 O ATOM 570 CB GLU A 39 0.573 -8.956 3.429 1.00 0.00 C ATOM 571 CG GLU A 39 1.887 -9.596 2.960 1.00 0.00 C ATOM 572 CD GLU A 39 2.078 -10.958 3.633 1.00 0.00 C ATOM 573 OE1 GLU A 39 1.163 -11.778 3.570 1.00 0.00 O ATOM 574 OE2 GLU A 39 3.136 -11.182 4.219 1.00 0.00 O ATOM 0 H GLU A 39 0.142 -8.339 0.808 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.999 -10.252 2.764 1.00 0.00 H new ATOM 0 HB2 GLU A 39 0.708 -7.876 3.490 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.350 -9.307 4.437 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.876 -9.715 1.877 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.725 -8.942 3.200 1.00 0.00 H new ATOM 581 N PRO A 40 -2.448 -8.409 3.878 1.00 0.00 N ATOM 582 CA PRO A 40 -3.060 -7.320 4.625 1.00 0.00 C ATOM 583 C PRO A 40 -2.031 -6.440 5.342 1.00 0.00 C ATOM 584 O PRO A 40 -1.714 -6.640 6.508 1.00 0.00 O ATOM 585 CB PRO A 40 -3.954 -8.000 5.666 1.00 0.00 C ATOM 586 CG PRO A 40 -3.727 -9.514 5.546 1.00 0.00 C ATOM 587 CD PRO A 40 -2.751 -9.736 4.387 1.00 0.00 C ATOM 0 HA PRO A 40 -3.603 -6.660 3.948 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.707 -7.653 6.669 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.002 -7.754 5.492 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.320 -9.917 6.474 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.669 -10.031 5.360 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.847 -10.243 4.726 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.196 -10.362 3.613 1.00 0.00 H new ATOM 595 N HIS A 41 -1.533 -5.462 4.565 1.00 0.00 N ATOM 596 CA HIS A 41 -1.404 -4.125 5.117 1.00 0.00 C ATOM 597 C HIS A 41 -1.037 -3.140 4.012 1.00 0.00 C ATOM 598 O HIS A 41 -1.865 -2.429 3.456 1.00 0.00 O ATOM 599 CB HIS A 41 -0.401 -4.084 6.283 1.00 0.00 C ATOM 600 CG HIS A 41 0.783 -4.995 6.112 1.00 0.00 C ATOM 601 ND1 HIS A 41 0.718 -6.433 5.816 1.00 0.00 N ATOM 602 CD2 HIS A 41 2.083 -4.666 6.196 1.00 0.00 C ATOM 603 CE1 HIS A 41 1.988 -6.853 5.749 1.00 0.00 C ATOM 604 NE2 HIS A 41 2.887 -5.881 5.980 1.00 0.00 N ATOM 0 H HIS A 41 -1.229 -5.573 3.598 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.367 -3.828 5.532 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -0.044 -3.061 6.404 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -0.920 -4.351 7.203 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.473 -3.677 6.389 1.00 0.00 H new ATOM 0 HE1 HIS A 41 2.263 -7.874 5.530 1.00 0.00 H new ATOM 0 HE2 HIS A 41 3.903 -5.966 6.001 1.00 0.00 H new ATOM 612 N ARG A 42 0.290 -3.158 3.836 1.00 0.00 N ATOM 613 CA ARG A 42 1.035 -3.199 2.591 1.00 0.00 C ATOM 614 C ARG A 42 0.810 -2.027 1.675 1.00 0.00 C ATOM 615 O ARG A 42 1.687 -1.239 1.344 1.00 0.00 O ATOM 616 CB ARG A 42 0.737 -4.452 1.801 1.00 0.00 C ATOM 617 CG ARG A 42 0.907 -5.726 2.602 1.00 0.00 C ATOM 618 CD ARG A 42 2.107 -6.534 2.100 1.00 0.00 C ATOM 619 NE ARG A 42 3.121 -6.630 3.132 1.00 0.00 N ATOM 620 CZ ARG A 42 4.330 -7.123 2.803 1.00 0.00 C ATOM 621 NH1 ARG A 42 4.621 -7.395 1.533 1.00 0.00 N ATOM 622 NH2 ARG A 42 5.239 -7.340 3.748 1.00 0.00 N ATOM 0 H ARG A 42 0.918 -3.143 4.640 1.00 0.00 H new ATOM 0 HA ARG A 42 2.073 -3.172 2.922 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.285 -4.401 1.427 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.393 -4.489 0.932 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.044 -5.482 3.656 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.002 -6.329 2.529 1.00 0.00 H new ATOM 0 HD2 ARG A 42 1.783 -7.532 1.806 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.526 -6.060 1.212 1.00 0.00 H new ATOM 0 HE ARG A 42 2.923 -6.331 4.087 1.00 0.00 H new ATOM 0 HH11 ARG A 42 3.927 -7.230 0.804 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.538 -7.768 1.289 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.021 -7.133 4.723 1.00 0.00 H new ATOM 0 HH22 ARG A 42 6.155 -7.713 3.499 1.00 0.00 H new ATOM 636 N CYS A 43 -0.451 -2.041 1.273 1.00 0.00 N ATOM 637 CA CYS A 43 -0.887 -1.513 -0.004 1.00 0.00 C ATOM 638 C CYS A 43 0.137 -0.553 -0.583 1.00 0.00 C ATOM 639 O CYS A 43 0.617 0.371 0.062 1.00 0.00 O ATOM 640 CB CYS A 43 -2.217 -0.802 0.080 1.00 0.00 C ATOM 641 SG CYS A 43 -2.666 -0.068 1.677 1.00 0.00 S ATOM 0 H CYS A 43 -1.210 -2.426 1.836 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.998 -2.380 -0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.225 -0.011 -0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.997 -1.511 -0.197 1.00 0.00 H new ATOM 646 N GLN A 44 0.415 -0.844 -1.858 1.00 0.00 N ATOM 647 CA GLN A 44 1.658 -0.334 -2.350 1.00 0.00 C ATOM 648 C GLN A 44 1.575 -0.214 -3.859 1.00 0.00 C ATOM 649 O GLN A 44 1.985 -1.085 -4.616 1.00 0.00 O ATOM 650 CB GLN A 44 2.787 -1.279 -1.949 1.00 0.00 C ATOM 651 CG GLN A 44 3.919 -0.549 -1.225 1.00 0.00 C ATOM 652 CD GLN A 44 5.236 -1.304 -1.414 1.00 0.00 C ATOM 653 OE1 GLN A 44 6.221 -0.773 -1.913 1.00 0.00 O ATOM 654 NE2 GLN A 44 5.181 -2.576 -0.980 1.00 0.00 N ATOM 0 H GLN A 44 -0.159 -1.384 -2.506 1.00 0.00 H new ATOM 0 HA GLN A 44 1.859 0.649 -1.924 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.391 -2.063 -1.304 1.00 0.00 H new ATOM 0 HB3 GLN A 44 3.183 -1.768 -2.839 1.00 0.00 H new ATOM 0 HG2 GLN A 44 4.014 0.466 -1.612 1.00 0.00 H new ATOM 0 HG3 GLN A 44 3.688 -0.465 -0.163 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.318 -2.940 -0.576 1.00 0.00 H new ATOM 0 HE22 GLN A 44 6.002 -3.176 -1.055 1.00 0.00 H new ATOM 663 N MET A 45 1.007 0.943 -4.227 1.00 0.00 N ATOM 664 CA MET A 45 -0.395 1.003 -4.628 1.00 0.00 C ATOM 665 C MET A 45 -0.823 -0.326 -5.266 1.00 0.00 C ATOM 666 O MET A 45 -0.016 -1.052 -5.834 1.00 0.00 O ATOM 667 CB MET A 45 -0.549 2.118 -5.673 1.00 0.00 C ATOM 668 CG MET A 45 0.664 2.215 -6.601 1.00 0.00 C ATOM 669 SD MET A 45 0.856 0.711 -7.575 1.00 0.00 S ATOM 670 CE MET A 45 2.642 0.530 -7.429 1.00 0.00 C ATOM 0 H MET A 45 1.495 1.838 -4.254 1.00 0.00 H new ATOM 0 HA MET A 45 -1.015 1.196 -3.752 1.00 0.00 H new ATOM 0 HB2 MET A 45 -1.444 1.935 -6.267 1.00 0.00 H new ATOM 0 HB3 MET A 45 -0.692 3.072 -5.165 1.00 0.00 H new ATOM 0 HG2 MET A 45 0.550 3.071 -7.266 1.00 0.00 H new ATOM 0 HG3 MET A 45 1.564 2.388 -6.011 1.00 0.00 H new ATOM 0 HE1 MET A 45 2.959 -0.377 -7.943 1.00 0.00 H new ATOM 0 HE2 MET A 45 3.133 1.393 -7.879 1.00 0.00 H new ATOM 0 HE3 MET A 45 2.916 0.465 -6.376 1.00 0.00 H new ATOM 680 N PHE A 46 -2.136 -0.593 -5.141 1.00 0.00 N ATOM 681 CA PHE A 46 -2.782 -1.517 -6.045 1.00 0.00 C ATOM 682 C PHE A 46 -2.149 -1.446 -7.454 1.00 0.00 C ATOM 683 O PHE A 46 -2.317 -0.479 -8.186 1.00 0.00 O ATOM 684 CB PHE A 46 -4.292 -1.204 -5.965 1.00 0.00 C ATOM 685 CG PHE A 46 -4.888 -0.538 -7.176 1.00 0.00 C ATOM 686 CD1 PHE A 46 -4.875 0.898 -7.290 1.00 0.00 C ATOM 687 CD2 PHE A 46 -5.470 -1.328 -8.231 1.00 0.00 C ATOM 688 CE1 PHE A 46 -5.429 1.539 -8.453 1.00 0.00 C ATOM 689 CE2 PHE A 46 -6.025 -0.690 -9.394 1.00 0.00 C ATOM 690 CZ PHE A 46 -6.003 0.744 -9.505 1.00 0.00 C ATOM 0 H PHE A 46 -2.746 -0.184 -4.433 1.00 0.00 H new ATOM 0 HA PHE A 46 -2.639 -2.562 -5.770 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.828 -2.136 -5.786 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -4.466 -0.565 -5.100 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -4.447 1.496 -6.499 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.490 -2.405 -8.148 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -5.414 2.616 -8.536 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -6.458 -1.287 -10.183 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.418 1.224 -10.379 1.00 0.00 H new ATOM 700 N CYS A 47 -1.417 -2.533 -7.769 0.60 0.34 N ATOM 701 CA CYS A 47 -0.510 -2.447 -8.901 0.80 0.59 C ATOM 702 C CYS A 47 -0.931 -3.448 -9.984 1.30 0.67 C ATOM 703 O CYS A 47 -1.332 -3.079 -11.081 1.90 0.91 O ATOM 704 CB CYS A 47 0.928 -2.715 -8.449 0.60 0.04 C ATOM 705 SG CYS A 47 1.842 -3.812 -9.564 1.30 0.09 S ATOM 0 H CYS A 47 -1.439 -3.428 -7.280 0.60 0.34 H new ATOM 0 HA CYS A 47 -0.556 -1.441 -9.318 0.80 0.59 H new ATOM 0 HB2 CYS A 47 1.459 -1.766 -8.370 0.60 0.04 H new ATOM 0 HB3 CYS A 47 0.911 -3.155 -7.452 0.60 0.04 H new ATOM 710 N ASN A 48 -0.813 -4.734 -9.601 1.70 0.68 N ATOM 711 CA ASN A 48 -1.746 -5.704 -10.145 2.30 0.15 C ATOM 712 C ASN A 48 -1.475 -5.906 -11.640 1.90 0.99 C ATOM 713 O ASN A 48 -2.102 -5.294 -12.496 2.30 0.81 O ATOM 714 CB ASN A 48 -3.184 -5.225 -9.933 3.00 0.40 C ATOM 715 CG ASN A 48 -3.805 -5.941 -8.732 3.70 0.96 C ATOM 716 OD1 ASN A 48 -3.503 -5.655 -7.580 4.40 0.38 O ATOM 717 ND2 ASN A 48 -4.691 -6.888 -9.087 4.10 0.67 N ATOM 0 H ASN A 48 -0.116 -5.099 -8.952 1.70 0.68 H new ATOM 0 HA ASN A 48 -1.612 -6.654 -9.628 2.30 0.15 H new ATOM 0 HB2 ASN A 48 -3.196 -4.147 -9.770 3.00 0.40 H new ATOM 0 HB3 ASN A 48 -3.776 -5.419 -10.828 3.00 0.40 H new ATOM 0 HD22 ASN A 48 -4.884 -7.062 -10.073 4.10 0.67 H new ATOM 723 N GLN A 49 -0.503 -6.803 -11.890 2.00 0.52 N ATOM 724 CA GLN A 49 -0.885 -8.167 -12.207 2.00 0.59 C ATOM 725 C GLN A 49 0.361 -8.986 -12.558 1.80 0.11 C ATOM 726 O GLN A 49 0.939 -9.669 -11.722 2.20 0.31 O ATOM 727 CB GLN A 49 -1.875 -8.179 -13.373 2.20 0.61 C ATOM 728 CG GLN A 49 -1.420 -7.286 -14.528 2.70 0.04 C ATOM 729 CD GLN A 49 -1.343 -8.101 -15.821 3.40 0.16 C ATOM 730 OE1 GLN A 49 -1.569 -9.305 -15.844 3.70 0.55 O ATOM 731 NE2 GLN A 49 -1.007 -7.356 -16.889 4.00 0.27 N ATOM 0 H GLN A 49 0.499 -6.612 -11.878 2.00 0.52 H new ATOM 0 HA GLN A 49 -1.368 -8.614 -11.338 2.00 0.59 H new ATOM 0 HB2 GLN A 49 -1.997 -9.201 -13.733 2.20 0.61 H new ATOM 0 HB3 GLN A 49 -2.851 -7.846 -13.021 2.20 0.61 H new ATOM 0 HG2 GLN A 49 -2.115 -6.456 -14.653 2.70 0.04 H new ATOM 0 HG3 GLN A 49 -0.445 -6.854 -14.302 2.70 0.04 H new ATOM 0 HE21 GLN A 49 -0.836 -6.356 -16.780 4.00 0.27 H new ATOM 0 HE22 GLN A 49 -0.924 -7.791 -17.808 4.00 0.27 H new ATOM 740 N THR A 50 0.729 -8.871 -13.848 1.70 0.28 N ATOM 741 CA THR A 50 2.148 -8.724 -14.140 1.80 0.04 C ATOM 742 C THR A 50 2.547 -7.248 -14.344 1.50 0.34 C ATOM 743 O THR A 50 3.489 -6.945 -15.066 2.20 0.08 O ATOM 744 CB THR A 50 2.488 -9.522 -15.399 1.90 0.49 C ATOM 745 OG1 THR A 50 1.771 -8.998 -16.488 2.20 0.18 O ATOM 746 CG2 THR A 50 2.160 -11.007 -15.242 2.30 0.14 C ATOM 0 H THR A 50 0.101 -8.877 -14.652 1.70 0.28 H new ATOM 0 HA THR A 50 2.707 -9.102 -13.284 1.80 0.04 H new ATOM 0 HB THR A 50 3.561 -9.435 -15.570 1.90 0.49 H new ATOM 0 HG1 THR A 50 1.988 -9.506 -17.297 2.20 0.18 H new ATOM 0 HG21 THR A 50 2.417 -11.536 -16.160 2.30 0.14 H new ATOM 0 HG22 THR A 50 2.733 -11.420 -14.412 2.30 0.14 H new ATOM 0 HG23 THR A 50 1.095 -11.125 -15.042 2.30 0.14 H new ATOM 754 N ALA A 51 1.780 -6.369 -13.663 0.80 0.30 N ATOM 755 CA ALA A 51 2.373 -5.230 -12.984 0.60 0.51 C ATOM 756 C ALA A 51 3.159 -4.321 -13.936 0.60 0.98 C ATOM 757 O ALA A 51 3.451 -4.636 -15.083 1.10 0.12 O ATOM 758 CB ALA A 51 3.266 -5.697 -11.836 0.70 0.54 C ATOM 0 H ALA A 51 0.766 -6.436 -13.578 0.80 0.30 H new ATOM 0 HA ALA A 51 1.551 -4.637 -12.582 0.60 0.51 H new ATOM 0 HB1 ALA A 51 3.702 -4.831 -11.339 0.70 0.54 H new ATOM 0 HB2 ALA A 51 2.672 -6.265 -11.121 0.70 0.54 H new ATOM 0 HB3 ALA A 51 4.063 -6.329 -12.229 0.70 0.54 H new ATOM 764 N CYS A 52 3.454 -3.150 -13.341 0.70 0.27 N ATOM 765 CA CYS A 52 2.416 -2.137 -13.371 0.80 0.02 C ATOM 766 C CYS A 52 2.970 -0.808 -13.907 0.80 0.59 C ATOM 767 O CYS A 52 2.652 0.271 -13.422 1.20 0.63 O ATOM 768 CB CYS A 52 1.865 -1.991 -11.950 0.90 0.08 C ATOM 769 SG CYS A 52 3.002 -2.530 -10.651 1.00 0.07 S ATOM 0 H CYS A 52 4.327 -2.905 -12.875 0.70 0.27 H new ATOM 0 HA CYS A 52 1.611 -2.431 -14.045 0.80 0.02 H new ATOM 0 HB2 CYS A 52 1.606 -0.946 -11.779 0.90 0.08 H new ATOM 0 HB3 CYS A 52 0.942 -2.565 -11.870 0.90 0.08 H new ATOM 774 N PRO A 53 3.826 -0.949 -14.944 0.60 0.92 N ATOM 775 CA PRO A 53 5.186 -0.439 -14.909 0.70 0.78 C ATOM 776 C PRO A 53 5.261 1.065 -14.634 0.80 0.36 C ATOM 777 O PRO A 53 4.263 1.769 -14.541 1.60 0.16 O ATOM 778 CB PRO A 53 5.771 -0.732 -16.291 0.90 0.47 C ATOM 779 CG PRO A 53 4.690 -1.466 -17.095 0.90 0.25 C ATOM 780 CD PRO A 53 3.459 -1.597 -16.192 0.80 0.10 C ATOM 0 HA PRO A 53 5.734 -0.917 -14.097 0.70 0.78 H new ATOM 0 HB2 PRO A 53 6.060 0.193 -16.790 0.90 0.47 H new ATOM 0 HB3 PRO A 53 6.669 -1.343 -16.207 0.90 0.47 H new ATOM 0 HG2 PRO A 53 4.444 -0.913 -18.002 0.90 0.25 H new ATOM 0 HG3 PRO A 53 5.044 -2.449 -17.407 0.90 0.25 H new ATOM 0 HD2 PRO A 53 2.589 -1.119 -16.642 0.80 0.10 H new ATOM 0 HD3 PRO A 53 3.200 -2.643 -16.030 0.80 0.10 H new ATOM 788 N ALA A 54 6.535 1.470 -14.488 0.80 0.74 N ATOM 789 CA ALA A 54 7.000 2.805 -14.839 0.80 0.17 C ATOM 790 C ALA A 54 6.203 3.437 -15.998 0.90 0.45 C ATOM 791 O ALA A 54 5.044 3.128 -16.244 1.50 0.03 O ATOM 792 CB ALA A 54 8.483 2.696 -15.202 0.80 0.60 C ATOM 0 H ALA A 54 7.270 0.867 -14.119 0.80 0.74 H new ATOM 0 HA ALA A 54 6.848 3.465 -13.985 0.80 0.17 H new ATOM 0 HB1 ALA A 54 8.865 3.681 -15.471 0.80 0.60 H new ATOM 0 HB2 ALA A 54 9.040 2.312 -14.347 0.80 0.60 H new ATOM 0 HB3 ALA A 54 8.602 2.018 -16.047 0.80 0.60 H new ATOM 798 N ASP A 55 6.927 4.349 -16.681 1.00 0.89 N ATOM 799 CA ASP A 55 6.364 5.105 -17.774 1.20 0.54 C ATOM 800 C ASP A 55 5.240 6.004 -17.264 1.10 0.35 C ATOM 801 O ASP A 55 4.105 5.987 -17.724 1.50 0.77 O ATOM 802 CB ASP A 55 5.953 4.093 -18.830 1.40 0.76 C ATOM 803 CG ASP A 55 4.859 4.629 -19.755 2.10 0.63 C ATOM 804 OD1 ASP A 55 5.161 5.480 -20.590 2.60 0.63 O ATOM 805 OD2 ASP A 55 3.717 4.187 -19.631 2.80 0.35 O ATOM 0 H ASP A 55 7.903 4.566 -16.479 1.00 0.89 H new ATOM 0 HA ASP A 55 7.073 5.796 -18.230 1.20 0.54 H new ATOM 0 HB2 ASP A 55 6.824 3.817 -19.424 1.40 0.76 H new ATOM 0 HB3 ASP A 55 5.600 3.185 -18.341 1.40 0.76 H new ATOM 810 N CYS A 56 5.671 6.788 -16.261 0.90 0.27 N ATOM 811 CA CYS A 56 5.443 8.206 -16.231 0.80 0.13 C ATOM 812 C CYS A 56 5.657 8.871 -17.594 0.80 0.36 C ATOM 813 O CYS A 56 5.936 8.234 -18.602 1.10 0.64 O ATOM 814 CB CYS A 56 6.431 8.770 -15.220 0.90 0.32 C ATOM 815 SG CYS A 56 7.010 7.603 -13.964 1.30 0.91 S ATOM 0 H CYS A 56 6.187 6.435 -15.455 0.90 0.27 H new ATOM 0 HA CYS A 56 4.406 8.406 -15.961 0.80 0.13 H new ATOM 0 HB2 CYS A 56 7.296 9.155 -15.759 0.90 0.32 H new ATOM 0 HB3 CYS A 56 5.966 9.617 -14.717 0.90 0.32 H new ATOM 820 N ASP A 57 5.500 10.209 -17.523 0.80 0.86 N ATOM 821 CA ASP A 57 6.363 11.124 -18.257 1.00 0.02 C ATOM 822 C ASP A 57 6.953 10.454 -19.502 0.90 0.37 C ATOM 823 O ASP A 57 7.743 9.521 -19.430 1.00 0.63 O ATOM 824 CB ASP A 57 7.469 11.635 -17.328 1.10 0.65 C ATOM 825 CG ASP A 57 8.627 12.245 -18.120 1.60 0.57 C ATOM 826 OD1 ASP A 57 9.288 11.514 -18.857 2.00 0.24 O ATOM 827 OD2 ASP A 57 8.860 13.445 -17.984 2.20 0.68 O ATOM 0 H ASP A 57 4.782 10.668 -16.963 0.80 0.86 H new ATOM 0 HA ASP A 57 5.768 11.970 -18.601 1.00 0.02 H new ATOM 0 HB2 ASP A 57 7.059 12.381 -16.648 1.10 0.65 H new ATOM 0 HB3 ASP A 57 7.839 10.814 -16.714 1.10 0.65 H new ATOM 832 N PRO A 58 6.511 10.999 -20.656 1.00 0.69 N ATOM 833 CA PRO A 58 7.301 11.938 -21.435 1.20 0.26 C ATOM 834 C PRO A 58 7.677 13.188 -20.634 1.20 0.12 C ATOM 835 O PRO A 58 8.844 13.468 -20.389 1.50 0.35 O ATOM 836 CB PRO A 58 6.417 12.321 -22.625 1.40 0.82 C ATOM 837 CG PRO A 58 5.101 11.541 -22.486 1.50 0.09 C ATOM 838 CD PRO A 58 5.207 10.693 -21.217 1.30 0.12 C ATOM 0 HA PRO A 58 8.245 11.485 -21.739 1.20 0.26 H new ATOM 0 HB2 PRO A 58 6.228 13.395 -22.634 1.40 0.82 H new ATOM 0 HB3 PRO A 58 6.911 12.076 -23.565 1.40 0.82 H new ATOM 0 HG2 PRO A 58 4.254 12.224 -22.422 1.50 0.09 H new ATOM 0 HG3 PRO A 58 4.935 10.909 -23.358 1.50 0.09 H new ATOM 0 HD2 PRO A 58 4.410 10.936 -20.514 1.30 0.12 H new ATOM 0 HD3 PRO A 58 5.117 9.631 -21.446 1.30 0.12 H new ATOM 846 N ASN A 59 6.610 13.914 -20.253 1.10 0.19 N ATOM 847 CA ASN A 59 6.816 15.284 -19.824 1.30 0.75 C ATOM 848 C ASN A 59 6.596 15.432 -18.327 1.30 0.77 C ATOM 849 O ASN A 59 7.399 15.956 -17.564 1.70 0.30 O ATOM 850 CB ASN A 59 5.822 16.172 -20.562 1.50 0.73 C ATOM 851 CG ASN A 59 6.530 17.372 -21.196 1.90 0.62 C ATOM 852 OD1 ASN A 59 6.869 18.347 -20.537 2.70 0.22 O ATOM 853 ND2 ASN A 59 6.724 17.227 -22.519 2.00 0.84 N ATOM 0 H ASN A 59 5.645 13.584 -20.237 1.10 0.19 H new ATOM 0 HA ASN A 59 7.843 15.573 -20.048 1.30 0.75 H new ATOM 0 HB2 ASN A 59 5.315 15.594 -21.334 1.50 0.73 H new ATOM 0 HB3 ASN A 59 5.055 16.521 -19.870 1.50 0.73 H new ATOM 0 HD21 ASN A 59 7.186 17.965 -23.051 2.00 0.84 H new ATOM 0 HD22 ASN A 59 6.409 16.379 -22.991 2.00 0.84 H new ATOM 860 N THR A 60 5.418 14.907 -18.013 1.10 0.38 N ATOM 861 CA THR A 60 4.483 15.680 -17.208 1.20 0.28 C ATOM 862 C THR A 60 4.770 15.621 -15.693 0.90 0.58 C ATOM 863 O THR A 60 4.069 16.240 -14.902 1.10 0.30 O ATOM 864 CB THR A 60 3.047 15.228 -17.485 1.40 0.84 C ATOM 865 OG1 THR A 60 2.697 14.207 -16.586 2.10 0.83 O ATOM 866 CG2 THR A 60 2.862 14.727 -18.919 1.40 0.97 C ATOM 0 H THR A 60 5.095 13.981 -18.292 1.10 0.38 H new ATOM 0 HA THR A 60 4.615 16.720 -17.506 1.20 0.28 H new ATOM 0 HB THR A 60 2.399 16.094 -17.352 1.40 0.84 H new ATOM 0 HG1 THR A 60 1.777 13.918 -16.761 2.10 0.83 H new ATOM 0 HG21 THR A 60 1.827 14.418 -19.066 1.40 0.97 H new ATOM 0 HG22 THR A 60 3.104 15.527 -19.618 1.40 0.97 H new ATOM 0 HG23 THR A 60 3.523 13.878 -19.096 1.40 0.97 H new ATOM 874 N GLN A 61 5.838 14.872 -15.348 0.90 0.31 N ATOM 875 CA GLN A 61 5.867 14.021 -14.164 0.80 0.13 C ATOM 876 C GLN A 61 4.540 14.052 -13.391 0.90 0.15 C ATOM 877 O GLN A 61 3.464 14.227 -13.948 1.50 0.96 O ATOM 878 CB GLN A 61 7.064 14.391 -13.279 1.00 0.90 C ATOM 879 CG GLN A 61 6.810 15.609 -12.387 1.40 0.23 C ATOM 880 CD GLN A 61 5.794 16.547 -13.036 1.90 0.01 C ATOM 881 OE1 GLN A 61 4.624 16.585 -12.674 2.40 0.91 O ATOM 882 NE2 GLN A 61 6.327 17.300 -14.015 2.40 0.15 N ATOM 0 H GLN A 61 6.701 14.848 -15.891 0.90 0.31 H new ATOM 0 HA GLN A 61 5.993 12.989 -14.492 0.80 0.13 H new ATOM 0 HB2 GLN A 61 7.319 13.537 -12.651 1.00 0.90 H new ATOM 0 HB3 GLN A 61 7.928 14.589 -13.914 1.00 0.90 H new ATOM 0 HG2 GLN A 61 6.443 15.284 -11.414 1.40 0.23 H new ATOM 0 HG3 GLN A 61 7.745 16.141 -12.213 1.40 0.23 H new ATOM 0 HE21 GLN A 61 7.314 17.204 -14.252 2.40 0.15 H new ATOM 0 HE22 GLN A 61 5.744 17.967 -14.520 2.40 0.15 H new ATOM 891 N ALA A 62 4.700 13.829 -12.073 1.00 0.48 N ATOM 892 CA ALA A 62 3.572 13.425 -11.249 1.00 0.95 C ATOM 893 C ALA A 62 2.551 12.607 -12.055 0.90 0.64 C ATOM 894 O ALA A 62 1.345 12.758 -11.907 1.80 0.22 O ATOM 895 CB ALA A 62 2.906 14.663 -10.645 1.30 0.21 C ATOM 0 H ALA A 62 5.585 13.922 -11.574 1.00 0.48 H new ATOM 0 HA ALA A 62 3.945 12.787 -10.448 1.00 0.95 H new ATOM 0 HB1 ALA A 62 2.061 14.357 -10.028 1.30 0.21 H new ATOM 0 HB2 ALA A 62 3.628 15.201 -10.031 1.30 0.21 H new ATOM 0 HB3 ALA A 62 2.554 15.314 -11.445 1.30 0.21 H new ATOM 901 N SER A 63 3.117 11.731 -12.906 0.60 0.36 N ATOM 902 CA SER A 63 2.372 10.547 -13.278 0.50 0.07 C ATOM 903 C SER A 63 2.450 9.531 -12.141 0.60 0.51 C ATOM 904 O SER A 63 1.694 9.548 -11.178 1.60 0.48 O ATOM 905 CB SER A 63 2.880 10.015 -14.623 0.60 0.38 C ATOM 906 OG SER A 63 2.333 8.752 -14.904 1.30 0.48 O ATOM 0 H SER A 63 4.043 11.824 -13.324 0.60 0.36 H new ATOM 0 HA SER A 63 1.316 10.776 -13.424 0.50 0.07 H new ATOM 0 HB2 SER A 63 2.617 10.714 -15.417 0.60 0.38 H new ATOM 0 HB3 SER A 63 3.968 9.948 -14.604 0.60 0.38 H new ATOM 0 HG SER A 63 2.252 8.639 -15.874 1.30 0.48 H new ATOM 912 N CYS A 64 3.438 8.663 -12.357 0.60 0.34 N ATOM 913 CA CYS A 64 3.762 7.614 -11.405 0.50 0.39 C ATOM 914 C CYS A 64 3.475 8.089 -9.974 0.50 0.96 C ATOM 915 O CYS A 64 4.276 8.766 -9.340 1.10 0.78 O ATOM 916 CB CYS A 64 5.229 7.195 -11.560 0.50 0.91 C ATOM 917 SG CYS A 64 6.300 8.473 -12.260 1.30 0.16 S ATOM 0 H CYS A 64 4.028 8.670 -13.189 0.60 0.34 H new ATOM 0 HA CYS A 64 3.136 6.745 -11.607 0.50 0.39 H new ATOM 0 HB2 CYS A 64 5.617 6.908 -10.583 0.50 0.91 H new ATOM 0 HB3 CYS A 64 5.277 6.310 -12.195 0.50 0.91 H new ATOM 922 N GLU A 65 2.272 7.685 -9.526 1.00 0.55 N ATOM 923 CA GLU A 65 1.799 8.133 -8.217 1.10 0.55 C ATOM 924 C GLU A 65 2.603 7.605 -7.013 1.00 0.55 C ATOM 925 O GLU A 65 2.359 7.963 -5.867 1.10 0.86 O ATOM 926 CB GLU A 65 0.353 7.684 -8.060 1.30 0.12 C ATOM 927 CG GLU A 65 -0.426 8.575 -7.096 1.50 0.91 C ATOM 928 CD GLU A 65 -0.876 9.855 -7.803 1.90 0.08 C ATOM 929 OE1 GLU A 65 -1.196 9.789 -8.989 1.90 0.98 O ATOM 930 OE2 GLU A 65 -0.903 10.903 -7.159 2.40 0.61 O ATOM 0 H GLU A 65 1.635 7.072 -10.034 1.00 0.55 H new ATOM 0 HA GLU A 65 1.919 9.216 -8.205 1.10 0.55 H new ATOM 0 HB2 GLU A 65 -0.136 7.691 -9.034 1.30 0.12 H new ATOM 0 HB3 GLU A 65 0.331 6.655 -7.700 1.30 0.12 H new ATOM 0 HG2 GLU A 65 -1.294 8.038 -6.714 1.50 0.91 H new ATOM 0 HG3 GLU A 65 0.197 8.825 -6.237 1.50 0.91 H new ATOM 937 N CYS A 66 3.562 6.744 -7.360 1.00 0.38 N ATOM 938 CA CYS A 66 3.744 5.504 -6.662 1.00 0.24 C ATOM 939 C CYS A 66 4.626 5.707 -5.427 0.90 0.42 C ATOM 940 O CYS A 66 5.241 6.748 -5.233 1.10 0.48 O ATOM 941 CB CYS A 66 4.392 4.547 -7.663 1.20 0.39 C ATOM 942 SG CYS A 66 4.555 5.139 -9.374 1.70 0.56 S ATOM 0 H CYS A 66 4.218 6.899 -8.125 1.00 0.38 H new ATOM 0 HA CYS A 66 2.798 5.102 -6.299 1.00 0.24 H new ATOM 0 HB2 CYS A 66 5.386 4.292 -7.295 1.20 0.39 H new ATOM 0 HB3 CYS A 66 3.811 3.625 -7.676 1.20 0.39 H new ATOM 947 N PRO A 67 4.649 4.637 -4.603 0.80 0.82 N ATOM 948 CA PRO A 67 3.745 4.496 -3.474 0.90 0.67 C ATOM 949 C PRO A 67 4.035 5.531 -2.395 0.90 0.84 C ATOM 950 O PRO A 67 3.326 6.509 -2.193 1.30 0.77 O ATOM 951 CB PRO A 67 3.960 3.066 -2.964 0.90 0.15 C ATOM 952 CG PRO A 67 5.225 2.537 -3.657 0.80 0.58 C ATOM 953 CD PRO A 67 5.581 3.535 -4.764 0.80 0.01 C ATOM 0 HA PRO A 67 2.707 4.666 -3.762 0.90 0.67 H new ATOM 0 HB2 PRO A 67 4.079 3.055 -1.881 0.90 0.15 H new ATOM 0 HB3 PRO A 67 3.100 2.438 -3.197 0.90 0.15 H new ATOM 0 HG2 PRO A 67 6.044 2.443 -2.944 0.80 0.58 H new ATOM 0 HG3 PRO A 67 5.050 1.545 -4.074 0.80 0.58 H new ATOM 0 HD2 PRO A 67 6.612 3.875 -4.670 0.80 0.01 H new ATOM 0 HD3 PRO A 67 5.485 3.080 -5.750 0.80 0.01 H new ATOM 961 N GLU A 68 5.133 5.184 -1.724 1.20 0.23 N ATOM 962 CA GLU A 68 5.443 5.851 -0.467 1.20 0.62 C ATOM 963 C GLU A 68 5.837 7.328 -0.650 1.10 0.08 C ATOM 964 O GLU A 68 6.501 7.912 0.198 1.20 0.80 O ATOM 965 CB GLU A 68 6.600 5.113 0.207 1.50 0.98 C ATOM 966 CG GLU A 68 6.252 3.654 0.502 2.10 0.37 C ATOM 967 CD GLU A 68 7.273 3.066 1.478 2.80 0.88 C ATOM 968 OE1 GLU A 68 8.463 3.096 1.171 3.40 0.49 O ATOM 969 OE2 GLU A 68 6.865 2.584 2.534 3.30 0.98 O ATOM 0 H GLU A 68 5.800 4.470 -2.018 1.20 0.23 H new ATOM 0 HA GLU A 68 4.540 5.830 0.144 1.20 0.62 H new ATOM 0 HB2 GLU A 68 7.480 5.153 -0.436 1.50 0.98 H new ATOM 0 HB3 GLU A 68 6.861 5.619 1.137 1.50 0.98 H new ATOM 0 HG2 GLU A 68 5.250 3.588 0.926 2.10 0.37 H new ATOM 0 HG3 GLU A 68 6.246 3.078 -0.423 2.10 0.37 H new ATOM 976 N GLY A 69 5.398 7.897 -1.786 1.20 0.53 N ATOM 977 CA GLY A 69 6.374 8.505 -2.670 1.50 0.14 C ATOM 978 C GLY A 69 7.601 7.598 -2.818 1.20 0.71 C ATOM 979 O GLY A 69 8.473 7.546 -1.959 1.40 0.85 O ATOM 0 H GLY A 69 4.426 7.943 -2.092 1.20 0.53 H new ATOM 0 HA2 GLY A 69 5.926 8.684 -3.648 1.50 0.14 H new ATOM 0 HA3 GLY A 69 6.677 9.475 -2.275 1.50 0.14 H new ATOM 983 N TYR A 70 7.594 6.890 -3.962 0.90 0.40 N ATOM 984 CA TYR A 70 8.828 6.709 -4.710 0.80 0.02 C ATOM 985 C TYR A 70 10.025 6.552 -3.764 0.80 0.39 C ATOM 986 O TYR A 70 10.476 7.497 -3.128 1.10 0.70 O ATOM 987 CB TYR A 70 9.052 7.880 -5.674 0.60 0.59 C ATOM 988 CG TYR A 70 9.005 9.209 -4.978 0.70 0.70 C ATOM 989 CD1 TYR A 70 7.749 9.893 -4.807 1.30 0.26 C ATOM 990 CD2 TYR A 70 10.213 9.811 -4.474 1.50 0.69 C ATOM 991 CE1 TYR A 70 7.695 11.160 -4.128 1.40 0.00 C ATOM 992 CE2 TYR A 70 10.164 11.081 -3.799 1.70 0.36 C ATOM 993 CZ TYR A 70 8.905 11.754 -3.624 1.10 0.63 C ATOM 994 OH TYR A 70 8.855 12.968 -2.970 1.30 0.94 O ATOM 0 H TYR A 70 6.769 6.450 -4.370 0.90 0.40 H new ATOM 0 HA TYR A 70 8.737 5.794 -5.295 0.80 0.02 H new ATOM 0 HB2 TYR A 70 10.018 7.764 -6.165 0.60 0.59 H new ATOM 0 HB3 TYR A 70 8.292 7.855 -6.455 0.60 0.59 H new ATOM 0 HD1 TYR A 70 6.841 9.452 -5.191 1.30 0.26 H new ATOM 0 HD2 TYR A 70 11.159 9.307 -4.603 1.50 0.69 H new ATOM 0 HE1 TYR A 70 6.749 11.664 -3.997 1.40 0.00 H new ATOM 0 HE2 TYR A 70 11.072 11.529 -3.424 1.70 0.36 H new ATOM 0 HH TYR A 70 9.758 13.228 -2.693 1.30 0.94 H new ATOM 1004 N ILE A 71 10.508 5.295 -3.727 0.90 0.11 N ATOM 1005 CA ILE A 71 11.917 5.091 -4.039 1.00 0.57 C ATOM 1006 C ILE A 71 12.216 3.697 -4.645 0.90 0.28 C ATOM 1007 O ILE A 71 13.365 3.371 -4.915 0.90 0.57 O ATOM 1008 CB ILE A 71 12.739 5.302 -2.765 1.20 0.59 C ATOM 1009 CG1 ILE A 71 14.070 5.986 -3.079 1.40 0.18 C ATOM 1010 CG2 ILE A 71 12.963 3.988 -2.015 1.80 0.47 C ATOM 1011 CD1 ILE A 71 14.034 7.477 -2.744 1.80 0.87 C ATOM 0 H ILE A 71 9.973 4.457 -3.498 0.90 0.11 H new ATOM 0 HA ILE A 71 12.193 5.817 -4.804 1.00 0.57 H new ATOM 0 HB ILE A 71 12.165 5.959 -2.111 1.20 0.59 H new ATOM 0 HG12 ILE A 71 14.868 5.505 -2.513 1.40 0.18 H new ATOM 0 HG13 ILE A 71 14.305 5.856 -4.135 1.40 0.18 H new ATOM 0 HG21 ILE A 71 13.550 4.177 -1.116 1.80 0.47 H new ATOM 0 HG22 ILE A 71 12.000 3.560 -1.736 1.80 0.47 H new ATOM 0 HG23 ILE A 71 13.498 3.289 -2.658 1.80 0.47 H new ATOM 0 HD11 ILE A 71 14.998 7.927 -2.981 1.80 0.87 H new ATOM 0 HD12 ILE A 71 13.253 7.963 -3.329 1.80 0.87 H new ATOM 0 HD13 ILE A 71 13.825 7.606 -1.682 1.80 0.87 H new ATOM 1023 N LEU A 72 11.146 2.898 -4.835 0.80 0.65 N ATOM 1024 CA LEU A 72 10.610 2.740 -6.173 0.80 0.26 C ATOM 1025 C LEU A 72 11.739 2.606 -7.196 0.80 0.77 C ATOM 1026 O LEU A 72 12.745 3.303 -7.153 0.90 0.79 O ATOM 1027 CB LEU A 72 9.761 3.968 -6.470 0.80 0.93 C ATOM 1028 CG LEU A 72 9.528 4.214 -7.955 0.70 0.12 C ATOM 1029 CD1 LEU A 72 8.035 4.393 -8.229 0.70 0.97 C ATOM 1030 CD2 LEU A 72 10.308 5.447 -8.392 0.60 0.69 C ATOM 0 H LEU A 72 10.663 2.378 -4.103 0.80 0.65 H new ATOM 0 HA LEU A 72 10.008 1.834 -6.237 0.80 0.26 H new ATOM 0 HB2 LEU A 72 8.796 3.859 -5.974 0.80 0.93 H new ATOM 0 HB3 LEU A 72 10.244 4.844 -6.038 0.80 0.93 H new ATOM 0 HG LEU A 72 9.878 3.354 -8.527 0.70 0.12 H new ATOM 0 HD11 LEU A 72 7.879 4.568 -9.293 0.70 0.97 H new ATOM 0 HD12 LEU A 72 7.499 3.493 -7.927 0.70 0.97 H new ATOM 0 HD13 LEU A 72 7.661 5.245 -7.662 0.70 0.97 H new ATOM 0 HD21 LEU A 72 10.142 5.625 -9.455 0.60 0.69 H new ATOM 0 HD22 LEU A 72 9.969 6.312 -7.822 0.60 0.69 H new ATOM 0 HD23 LEU A 72 11.371 5.288 -8.212 0.60 0.69 H new ATOM 1042 N ASP A 73 11.488 1.660 -8.118 0.90 0.14 N ATOM 1043 CA ASP A 73 12.532 0.700 -8.410 1.00 0.97 C ATOM 1044 C ASP A 73 12.467 0.284 -9.878 1.20 0.77 C ATOM 1045 O ASP A 73 11.856 -0.703 -10.270 1.70 0.24 O ATOM 1046 CB ASP A 73 12.377 -0.519 -7.519 1.50 0.54 C ATOM 1047 CG ASP A 73 12.434 -0.111 -6.045 2.00 0.77 C ATOM 1048 OD1 ASP A 73 13.436 0.476 -5.637 2.30 0.63 O ATOM 1049 OD2 ASP A 73 11.477 -0.384 -5.323 2.80 0.77 O ATOM 0 H ASP A 73 10.619 1.551 -8.640 0.90 0.14 H new ATOM 0 HA ASP A 73 13.500 1.162 -8.217 1.00 0.97 H new ATOM 0 HB2 ASP A 73 11.429 -1.014 -7.730 1.50 0.54 H new ATOM 0 HB3 ASP A 73 13.167 -1.238 -7.735 1.50 0.54 H new ATOM 1054 N ASP A 74 13.160 1.141 -10.635 1.30 0.98 N ATOM 1055 CA ASP A 74 13.807 0.696 -11.852 1.80 0.55 C ATOM 1056 C ASP A 74 12.783 -0.023 -12.723 1.40 0.07 C ATOM 1057 O ASP A 74 12.811 -1.234 -12.904 1.80 0.78 O ATOM 1058 CB ASP A 74 14.992 -0.211 -11.520 2.60 0.89 C ATOM 1059 CG ASP A 74 16.250 0.294 -12.229 3.20 0.45 C ATOM 1060 OD1 ASP A 74 16.463 1.505 -12.253 3.60 0.18 O ATOM 1061 OD2 ASP A 74 17.002 -0.530 -12.748 3.70 0.90 O ATOM 0 H ASP A 74 13.281 2.131 -10.422 1.30 0.98 H new ATOM 0 HA ASP A 74 14.195 1.553 -12.402 1.80 0.55 H new ATOM 0 HB2 ASP A 74 15.155 -0.231 -10.442 2.60 0.89 H new ATOM 0 HB3 ASP A 74 14.776 -1.234 -11.829 2.60 0.89 H new ATOM 1066 N GLY A 75 11.878 0.825 -13.245 1.00 0.84 N ATOM 1067 CA GLY A 75 10.607 0.982 -12.572 1.10 0.93 C ATOM 1068 C GLY A 75 10.541 2.300 -11.805 1.10 0.24 C ATOM 1069 O GLY A 75 11.026 2.472 -10.695 1.40 0.38 O ATOM 0 H GLY A 75 12.006 1.381 -14.090 1.00 0.84 H new ATOM 0 HA2 GLY A 75 9.800 0.944 -13.303 1.10 0.93 H new ATOM 0 HA3 GLY A 75 10.453 0.151 -11.884 1.10 0.93 H new ATOM 1073 N PHE A 76 9.851 3.194 -12.508 0.90 0.60 N ATOM 1074 CA PHE A 76 9.263 4.304 -11.769 0.90 0.04 C ATOM 1075 C PHE A 76 7.945 3.870 -11.098 0.80 0.34 C ATOM 1076 O PHE A 76 6.994 4.634 -10.984 0.80 0.53 O ATOM 1077 CB PHE A 76 9.025 5.494 -12.706 1.00 0.82 C ATOM 1078 CG PHE A 76 9.910 6.658 -12.370 1.20 0.48 C ATOM 1079 CD1 PHE A 76 9.814 7.293 -11.080 1.80 0.77 C ATOM 1080 CD2 PHE A 76 10.861 7.151 -13.333 2.00 0.32 C ATOM 1081 CE1 PHE A 76 10.659 8.411 -10.756 2.50 0.62 C ATOM 1082 CE2 PHE A 76 11.708 8.269 -13.012 2.70 0.42 C ATOM 1083 CZ PHE A 76 11.605 8.899 -11.723 2.80 0.26 C ATOM 0 H PHE A 76 9.692 3.180 -13.515 0.90 0.60 H new ATOM 0 HA PHE A 76 9.958 4.610 -10.987 0.90 0.04 H new ATOM 0 HB2 PHE A 76 9.206 5.186 -13.736 1.00 0.82 H new ATOM 0 HB3 PHE A 76 7.981 5.802 -12.644 1.00 0.82 H new ATOM 0 HD1 PHE A 76 9.104 6.928 -10.353 1.80 0.77 H new ATOM 0 HD2 PHE A 76 10.939 6.679 -14.301 2.00 0.32 H new ATOM 0 HE1 PHE A 76 10.583 8.883 -9.788 2.50 0.62 H new ATOM 0 HE2 PHE A 76 12.420 8.634 -13.737 2.70 0.42 H new ATOM 0 HZ PHE A 76 12.239 9.739 -11.481 2.80 0.26 H new ATOM 1093 N ILE A 77 7.966 2.593 -10.669 0.80 0.08 N ATOM 1094 CA ILE A 77 6.871 1.755 -11.114 0.80 0.07 C ATOM 1095 C ILE A 77 5.597 2.149 -10.366 0.70 0.03 C ATOM 1096 O ILE A 77 5.630 2.801 -9.330 0.80 0.75 O ATOM 1097 CB ILE A 77 7.219 0.260 -10.975 0.90 0.43 C ATOM 1098 CG1 ILE A 77 6.048 -0.608 -10.511 1.10 0.10 C ATOM 1099 CG2 ILE A 77 8.450 -0.003 -10.114 0.90 0.48 C ATOM 1100 CD1 ILE A 77 5.584 -0.280 -9.091 1.20 0.24 C ATOM 0 H ILE A 77 8.668 2.161 -10.068 0.80 0.08 H new ATOM 0 HA ILE A 77 6.693 1.916 -12.177 0.80 0.07 H new ATOM 0 HB ILE A 77 7.460 -0.042 -11.994 0.90 0.43 H new ATOM 0 HG12 ILE A 77 5.212 -0.478 -11.199 1.10 0.10 H new ATOM 0 HG13 ILE A 77 6.340 -1.657 -10.558 1.10 0.10 H new ATOM 0 HG21 ILE A 77 8.634 -1.076 -10.061 0.90 0.48 H new ATOM 0 HG22 ILE A 77 9.315 0.493 -10.555 0.90 0.48 H new ATOM 0 HG23 ILE A 77 8.282 0.386 -9.110 0.90 0.48 H new ATOM 0 HD11 ILE A 77 4.751 -0.930 -8.821 1.20 0.24 H new ATOM 0 HD12 ILE A 77 6.407 -0.437 -8.394 1.20 0.24 H new ATOM 0 HD13 ILE A 77 5.262 0.760 -9.045 1.20 0.24 H new ATOM 1112 N CYS A 78 4.485 1.696 -10.961 0.50 0.53 N ATOM 1113 CA CYS A 78 3.204 2.237 -10.546 0.50 0.70 C ATOM 1114 C CYS A 78 2.121 1.151 -10.677 0.70 0.87 C ATOM 1115 O CYS A 78 2.117 0.178 -9.933 1.70 0.17 O ATOM 1116 CB CYS A 78 2.922 3.547 -11.301 0.40 0.83 C ATOM 1117 SG CYS A 78 2.684 4.918 -10.147 1.00 0.95 S ATOM 0 H CYS A 78 4.452 0.990 -11.696 0.50 0.53 H new ATOM 0 HA CYS A 78 3.209 2.514 -9.492 0.50 0.70 H new ATOM 0 HB2 CYS A 78 3.752 3.771 -11.972 0.40 0.83 H new ATOM 0 HB3 CYS A 78 2.033 3.430 -11.921 0.40 0.83 H new ATOM 1122 N THR A 79 1.214 1.358 -11.647 0.70 0.31 N ATOM 1123 CA THR A 79 -0.105 0.787 -11.467 0.70 0.37 C ATOM 1124 C THR A 79 -0.681 0.362 -12.821 0.90 0.52 C ATOM 1125 O THR A 79 -1.815 0.669 -13.165 1.50 0.59 O ATOM 1126 CB THR A 79 -1.007 1.817 -10.787 0.90 0.35 C ATOM 1127 OG1 THR A 79 -2.122 1.170 -10.229 1.70 0.18 O ATOM 1128 CG2 THR A 79 -1.472 2.898 -11.763 1.60 0.95 C ATOM 0 H THR A 79 1.366 1.884 -12.508 0.70 0.31 H new ATOM 0 HA THR A 79 -0.043 -0.099 -10.835 0.70 0.37 H new ATOM 0 HB THR A 79 -0.427 2.305 -10.004 0.90 0.35 H new ATOM 0 HG1 THR A 79 -1.822 0.525 -9.554 1.70 0.18 H new ATOM 0 HG21 THR A 79 -2.111 3.610 -11.240 1.60 0.95 H new ATOM 0 HG22 THR A 79 -0.605 3.419 -12.169 1.60 0.95 H new ATOM 0 HG23 THR A 79 -2.033 2.437 -12.576 1.60 0.95 H new ATOM 1136 N ASP A 80 0.177 -0.374 -13.553 0.80 0.39 N ATOM 1137 CA ASP A 80 -0.347 -1.147 -14.658 1.20 0.40 C ATOM 1138 C ASP A 80 -1.313 -0.296 -15.487 1.10 0.80 C ATOM 1139 O ASP A 80 -1.322 0.926 -15.417 1.90 0.49 O ATOM 1140 CB ASP A 80 -1.042 -2.378 -14.085 1.70 0.67 C ATOM 1141 CG ASP A 80 -0.907 -3.559 -15.048 2.40 0.16 C ATOM 1142 OD1 ASP A 80 0.209 -3.840 -15.481 2.90 0.82 O ATOM 1143 OD2 ASP A 80 -1.921 -4.186 -15.354 2.90 0.23 O ATOM 0 H ASP A 80 1.183 -0.440 -13.400 0.80 0.39 H new ATOM 0 HA ASP A 80 0.458 -1.461 -15.322 1.20 0.40 H new ATOM 0 HB2 ASP A 80 -0.605 -2.635 -13.120 1.70 0.67 H new ATOM 0 HB3 ASP A 80 -2.096 -2.161 -13.910 1.70 0.67 H new ATOM 1148 N ILE A 81 -2.115 -1.029 -16.282 1.00 0.77 N ATOM 1149 CA ILE A 81 -3.257 -0.390 -16.914 1.30 0.03 C ATOM 1150 C ILE A 81 -3.915 0.611 -15.958 1.60 0.84 C ATOM 1151 O ILE A 81 -4.123 0.340 -14.782 2.40 0.29 O ATOM 1152 CB ILE A 81 -4.271 -1.456 -17.329 1.70 0.51 C ATOM 1153 CG1 ILE A 81 -3.700 -2.356 -18.426 2.50 0.33 C ATOM 1154 CG2 ILE A 81 -5.584 -0.815 -17.780 1.90 0.73 C ATOM 1155 CD1 ILE A 81 -3.662 -1.653 -19.783 3.00 0.54 C ATOM 0 H ILE A 81 -1.993 -2.020 -16.489 1.00 0.77 H new ATOM 0 HA ILE A 81 -2.913 0.152 -17.795 1.30 0.03 H new ATOM 0 HB ILE A 81 -4.480 -2.077 -16.458 1.70 0.51 H new ATOM 0 HG12 ILE A 81 -2.692 -2.668 -18.151 2.50 0.33 H new ATOM 0 HG13 ILE A 81 -4.303 -3.260 -18.503 2.50 0.33 H new ATOM 0 HG21 ILE A 81 -6.289 -1.594 -18.070 1.90 0.73 H new ATOM 0 HG22 ILE A 81 -6.005 -0.232 -16.961 1.90 0.73 H new ATOM 0 HG23 ILE A 81 -5.396 -0.161 -18.631 1.90 0.73 H new ATOM 0 HD11 ILE A 81 -3.249 -2.329 -20.532 3.00 0.54 H new ATOM 0 HD12 ILE A 81 -4.673 -1.365 -20.072 3.00 0.54 H new ATOM 0 HD13 ILE A 81 -3.037 -0.763 -19.714 3.00 0.54 H new ATOM 1167 N ASP A 82 -4.226 1.779 -16.549 1.90 0.24 N ATOM 1168 CA ASP A 82 -5.538 2.342 -16.297 2.60 0.28 C ATOM 1169 C ASP A 82 -5.907 3.315 -17.419 2.70 0.40 C ATOM 1170 O ASP A 82 -5.724 4.522 -17.314 3.30 0.85 O ATOM 1171 CB ASP A 82 -5.536 3.066 -14.951 3.50 0.13 C ATOM 1172 CG ASP A 82 -6.934 3.612 -14.652 3.90 0.76 C ATOM 1173 OD1 ASP A 82 -7.890 3.147 -15.271 4.50 0.28 O ATOM 1174 OD2 ASP A 82 -7.050 4.496 -13.805 4.20 0.59 O ATOM 0 H ASP A 82 -3.618 2.316 -17.168 1.90 0.24 H new ATOM 0 HA ASP A 82 -6.277 1.541 -16.268 2.60 0.28 H new ATOM 0 HB2 ASP A 82 -5.226 2.382 -14.161 3.50 0.13 H new ATOM 0 HB3 ASP A 82 -4.813 3.882 -14.968 3.50 0.13 H new ATOM 1179 N GLU A 83 -6.436 2.704 -18.494 1.00 0.00 N ATOM 1180 CA GLU A 83 -7.876 2.548 -18.551 1.00 0.00 C ATOM 1181 C GLU A 83 -8.228 1.309 -19.378 1.00 0.00 C ATOM 1182 O GLU A 83 -8.013 1.331 -20.589 1.00 0.00 O ATOM 1183 CB GLU A 83 -8.508 3.794 -19.172 1.00 0.00 C ATOM 1184 CG GLU A 83 -7.777 4.234 -20.441 1.00 0.00 C ATOM 1185 CD GLU A 83 -6.983 5.513 -20.166 1.00 0.00 C ATOM 1186 OE1 GLU A 83 -7.536 6.428 -19.559 1.00 0.00 O ATOM 1187 OE2 GLU A 83 -5.820 5.578 -20.563 1.00 0.00 O ATOM 1188 OXT GLU A 83 -8.712 0.337 -18.801 1.00 0.00 O ATOM 0 H GLU A 83 -5.913 2.333 -19.287 1.00 0.00 H new ATOM 0 HA GLU A 83 -8.266 2.422 -17.541 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -9.553 3.592 -19.407 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -8.496 4.607 -18.446 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -7.106 3.444 -20.777 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -8.494 4.406 -21.244 1.00 0.00 H new TER 1195 GLU A 83 HETATM 1196 C1 NAG A 121 -13.688 0.364 7.035 1.00 0.00 C HETATM 1197 C2 NAG A 121 -13.451 1.289 8.227 1.00 0.00 C HETATM 1198 C3 NAG A 121 -13.979 2.701 7.972 1.00 0.00 C HETATM 1199 C4 NAG A 121 -13.629 3.191 6.566 1.00 0.00 C HETATM 1200 C5 NAG A 121 -13.885 2.116 5.508 1.00 0.00 C HETATM 1201 C6 NAG A 121 -13.437 2.570 4.118 1.00 0.00 C HETATM 1202 C7 NAG A 121 -13.654 1.097 10.610 1.00 0.00 C HETATM 1203 C8 NAG A 121 -12.497 0.224 11.101 1.00 0.00 C HETATM 1204 N2 NAG A 121 -14.108 0.737 9.396 1.00 0.00 N HETATM 1205 O3 NAG A 121 -13.438 3.583 8.923 1.00 0.00 O HETATM 1206 O4 NAG A 121 -14.393 4.332 6.266 1.00 0.00 O HETATM 1207 O5 NAG A 121 -13.184 0.949 5.859 1.00 0.00 O HETATM 1208 O6 NAG A 121 -12.860 1.503 3.409 1.00 0.00 O HETATM 1209 O7 NAG A 121 -14.096 2.022 11.282 1.00 0.00 O HETATM 0 HO6 NAG A 121 -12.454 0.873 4.040 1.00 0.00 H new HETATM 0 HO4 NAG A 121 -13.966 4.829 5.537 1.00 0.00 H new HETATM 0 HO3 NAG A 121 -13.775 4.488 8.759 1.00 0.00 H new HETATM 0 HN2 NAG A 121 -14.893 0.093 9.300 1.00 0.00 H new HETATM 0 H83 NAG A 121 -12.826 -0.813 11.166 1.00 0.00 H new HETATM 0 H82 NAG A 121 -11.664 0.297 10.402 1.00 0.00 H new HETATM 0 H81 NAG A 121 -12.176 0.565 12.085 1.00 0.00 H new HETATM 0 H62 NAG A 121 -14.291 2.961 3.565 1.00 0.00 H new HETATM 0 H61 NAG A 121 -12.717 3.383 4.210 1.00 0.00 H new HETATM 0 H5 NAG A 121 -14.958 1.926 5.472 1.00 0.00 H new HETATM 0 H4 NAG A 121 -12.566 3.430 6.550 1.00 0.00 H new HETATM 0 H3 NAG A 121 -15.065 2.673 8.058 1.00 0.00 H new HETATM 0 H2 NAG A 121 -12.375 1.360 8.386 1.00 0.00 H new HETATM 1224 C1 NAG A 148 -5.253 -7.728 -8.047 1.00 0.00 C HETATM 1225 C2 NAG A 148 -6.255 -6.926 -7.219 1.00 0.00 C HETATM 1226 C3 NAG A 148 -7.531 -7.721 -6.947 1.00 0.00 C HETATM 1227 C4 NAG A 148 -7.238 -9.196 -6.668 1.00 0.00 C HETATM 1228 C5 NAG A 148 -6.268 -9.805 -7.683 1.00 0.00 C HETATM 1229 C6 NAG A 148 -6.893 -10.994 -8.414 1.00 0.00 C HETATM 1230 C7 NAG A 148 -6.117 -5.463 -5.328 1.00 0.00 C HETATM 1231 C8 NAG A 148 -5.008 -4.501 -4.900 1.00 0.00 C HETATM 1232 N2 NAG A 148 -5.647 -6.555 -5.957 1.00 0.00 N HETATM 1233 O3 NAG A 148 -8.391 -7.614 -8.052 1.00 0.00 O HETATM 1234 O4 NAG A 148 -6.700 -9.328 -5.377 1.00 0.00 O HETATM 1235 O5 NAG A 148 -5.899 -8.833 -8.631 1.00 0.00 O HETATM 1236 O6 NAG A 148 -6.099 -11.378 -9.508 1.00 0.00 O HETATM 1237 O7 NAG A 148 -7.298 -5.233 -5.101 1.00 0.00 O HETATM 0 HO6 NAG A 148 -5.633 -10.593 -9.865 1.00 0.00 H new HETATM 0 HO4 NAG A 148 -6.513 -10.273 -5.196 1.00 0.00 H new HETATM 0 HO3 NAG A 148 -7.961 -8.006 -8.840 1.00 0.00 H new HETATM 0 HN2 NAG A 148 -4.886 -7.105 -5.558 1.00 0.00 H new HETATM 0 H83 NAG A 148 -4.328 -5.010 -4.218 1.00 0.00 H new HETATM 0 H82 NAG A 148 -4.457 -4.167 -5.779 1.00 0.00 H new HETATM 0 H81 NAG A 148 -5.448 -3.639 -4.398 1.00 0.00 H new HETATM 0 H62 NAG A 148 -7.004 -11.833 -7.726 1.00 0.00 H new HETATM 0 H61 NAG A 148 -7.893 -10.730 -8.759 1.00 0.00 H new HETATM 0 H5 NAG A 148 -5.393 -10.154 -7.135 1.00 0.00 H new HETATM 0 H4 NAG A 148 -8.181 -9.736 -6.752 1.00 0.00 H new HETATM 0 H3 NAG A 148 -8.002 -7.303 -6.057 1.00 0.00 H new HETATM 0 H2 NAG A 148 -6.526 -6.037 -7.789 1.00 0.00 H new