USER MOD reduce.3.24.130724 H: found=0, std=0, add=582, rem=0, adj=21 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 Single : A 1 HIS :FLIP no HD1:sc= 0.0725 F(o=-0.82,f=0.073) USER MOD Single : A 1 HIS N :NH3+ 177:sc= 0.083 (180deg=0.0813) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -2.45! C(o=-2.5!,f=-3.8!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN :FLIP amide:sc=-0.00569 F(o=-0.74,f=-0.0057) USER MOD Single : A 18 GLN : amide:sc= -3.69! C(o=-3.7!,f=-6.6!) USER MOD Single : A 22 GLN : amide:sc= -0.16 K(o=-0.16,f=-1.3) USER MOD Single : A 23 THR OG1 : rot 100:sc= -0.116 USER MOD Single : A 24 SER OG : rot -35:sc= 0.848 USER MOD Single : A 25 TYR OH : rot 165:sc= -1.18 USER MOD Single : A 38 HIS : no HE2:sc= -6.91 K(o=-6.9,f=-7.4!) USER MOD Single : A 41 HIS : no HD1:sc= -5.55! C(o=-5.5!,f=-6.4!) USER MOD Single : A 44 GLN : amide:sc= -0.0062 X(o=-0.0062,f=0) USER MOD Single : A 45 MET CE :methyl -138:sc= -20.4! (180deg=-26.4!) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0531 USER MOD Single : A 59 ASN :FLIP amide:sc= -0.631 F(o=-1.7!,f=-0.63) USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.539 USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 SER OG : rot 147:sc= -0.119! USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 THR OG1 : rot -49:sc= 0.764 USER MOD Single : A 121 NAG O3 : rot 180:sc= 0 USER MOD Single : A 121 NAG O4 : rot 140:sc= -0.03 USER MOD Single : A 121 NAG O6 : rot 9:sc= 0.383 USER MOD Single : A 148 NAG O3 : rot 180:sc= 0 USER MOD Single : A 148 NAG O4 : rot 150:sc= 0 USER MOD Single : A 148 NAG O6 : rot -25:sc= 0.00321 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -0.141 -3.891 26.710 1.00 0.00 N ATOM 2 CA HIS A 1 1.238 -3.770 27.168 1.00 0.00 C ATOM 3 C HIS A 1 1.627 -2.300 27.355 1.00 0.00 C ATOM 4 O HIS A 1 1.542 -1.742 28.443 1.00 0.00 O ATOM 5 CB HIS A 1 2.214 -4.435 26.195 1.00 0.00 C ATOM 6 CG HIS A 1 2.088 -5.932 26.204 1.00 0.00 C ATOM 7 ND1 HIS A 1 1.209 -6.661 26.914 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 2.924 -6.858 25.422 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 1.455 -8.076 26.609 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 2.470 -8.085 25.733 1.00 0.00 N flip ATOM 0 H1 HIS A 1 -0.364 -4.893 26.542 1.00 0.00 H new ATOM 0 H2 HIS A 1 -0.782 -3.510 27.435 1.00 0.00 H new ATOM 0 H3 HIS A 1 -0.261 -3.357 25.826 1.00 0.00 H new ATOM 0 HA HIS A 1 1.301 -4.282 28.128 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.031 -4.062 25.187 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.234 -4.156 26.458 1.00 0.00 H new ATOM 0 HD2 HIS A 1 3.727 -6.606 24.746 1.00 0.00 H new ATOM 0 HE1 HIS A 1 0.928 -8.931 27.007 1.00 0.00 H new ATOM 0 HE2 HIS A 1 2.861 -8.941 25.340 1.00 0.00 H new ATOM 20 N MET A 2 2.060 -1.720 26.222 1.00 0.00 N ATOM 21 CA MET A 2 2.630 -0.387 26.301 1.00 0.00 C ATOM 22 C MET A 2 1.992 0.584 25.289 1.00 0.00 C ATOM 23 O MET A 2 2.595 1.585 24.919 1.00 0.00 O ATOM 24 CB MET A 2 4.129 -0.477 26.020 1.00 0.00 C ATOM 25 CG MET A 2 4.778 -1.654 26.750 1.00 0.00 C ATOM 26 SD MET A 2 6.535 -1.365 27.011 1.00 0.00 S ATOM 27 CE MET A 2 7.150 -2.221 25.552 1.00 0.00 C ATOM 0 H MET A 2 2.026 -2.136 25.291 1.00 0.00 H new ATOM 0 HA MET A 2 2.435 0.000 27.301 1.00 0.00 H new ATOM 0 HB2 MET A 2 4.291 -0.581 24.947 1.00 0.00 H new ATOM 0 HB3 MET A 2 4.612 0.451 26.327 1.00 0.00 H new ATOM 0 HG2 MET A 2 4.285 -1.807 27.710 1.00 0.00 H new ATOM 0 HG3 MET A 2 4.638 -2.567 26.171 1.00 0.00 H new ATOM 0 HE1 MET A 2 8.238 -2.158 25.525 1.00 0.00 H new ATOM 0 HE2 MET A 2 6.847 -3.268 25.590 1.00 0.00 H new ATOM 0 HE3 MET A 2 6.738 -1.756 24.657 1.00 0.00 H new ATOM 37 N GLU A 3 0.759 0.249 24.861 1.00 0.00 N ATOM 38 CA GLU A 3 0.420 0.564 23.485 1.00 0.00 C ATOM 39 C GLU A 3 -0.917 1.313 23.437 1.00 0.00 C ATOM 40 O GLU A 3 -1.729 1.253 24.353 1.00 0.00 O ATOM 41 CB GLU A 3 0.343 -0.717 22.650 1.00 0.00 C ATOM 42 CG GLU A 3 1.255 -1.826 23.176 1.00 0.00 C ATOM 43 CD GLU A 3 2.709 -1.352 23.216 1.00 0.00 C ATOM 44 OE1 GLU A 3 2.954 -0.179 22.939 1.00 0.00 O ATOM 45 OE2 GLU A 3 3.581 -2.165 23.520 1.00 0.00 O ATOM 0 H GLU A 3 0.034 -0.208 25.414 1.00 0.00 H new ATOM 0 HA GLU A 3 1.198 1.202 23.066 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.686 -1.075 22.638 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.614 -0.489 21.619 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.936 -2.124 24.175 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.171 -2.706 22.539 1.00 0.00 H new ATOM 52 N PRO A 4 -1.091 2.025 22.302 1.00 0.00 N ATOM 53 CA PRO A 4 -2.391 2.538 21.879 1.00 0.00 C ATOM 54 C PRO A 4 -3.382 1.427 21.505 1.00 0.00 C ATOM 55 O PRO A 4 -4.225 1.576 20.629 1.00 0.00 O ATOM 56 CB PRO A 4 -2.103 3.369 20.631 1.00 0.00 C ATOM 57 CG PRO A 4 -0.638 3.118 20.258 1.00 0.00 C ATOM 58 CD PRO A 4 -0.002 2.316 21.390 1.00 0.00 C ATOM 0 HA PRO A 4 -2.849 3.099 22.694 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -2.764 3.081 19.814 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.277 4.428 20.823 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.571 2.571 19.317 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -0.112 4.062 20.116 1.00 0.00 H new ATOM 0 HD2 PRO A 4 0.455 1.400 21.016 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.785 2.886 21.884 1.00 0.00 H new ATOM 66 N VAL A 5 -3.208 0.314 22.235 1.00 0.00 N ATOM 67 CA VAL A 5 -3.266 -0.982 21.589 1.00 0.00 C ATOM 68 C VAL A 5 -4.642 -1.207 20.940 1.00 0.00 C ATOM 69 O VAL A 5 -5.507 -0.340 20.913 1.00 0.00 O ATOM 70 CB VAL A 5 -2.981 -2.067 22.638 1.00 0.00 C ATOM 71 CG1 VAL A 5 -4.266 -2.635 23.248 1.00 0.00 C ATOM 72 CG2 VAL A 5 -2.118 -3.184 22.052 1.00 0.00 C ATOM 0 H VAL A 5 -3.032 0.295 23.240 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.517 -1.028 20.798 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.425 -1.590 23.445 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.013 -3.398 23.984 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.823 -1.834 23.733 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.877 -3.078 22.462 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.932 -3.939 22.816 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.637 -3.641 21.210 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.169 -2.770 21.712 1.00 0.00 H new ATOM 82 N ASP A 6 -4.755 -2.447 20.427 1.00 0.00 N ATOM 83 CA ASP A 6 -5.598 -2.648 19.261 1.00 0.00 C ATOM 84 C ASP A 6 -7.042 -2.216 19.530 1.00 0.00 C ATOM 85 O ASP A 6 -7.536 -2.270 20.650 1.00 0.00 O ATOM 86 CB ASP A 6 -5.487 -4.122 18.824 1.00 0.00 C ATOM 87 CG ASP A 6 -6.658 -4.972 19.333 1.00 0.00 C ATOM 88 OD1 ASP A 6 -6.945 -4.919 20.528 1.00 0.00 O ATOM 89 OD2 ASP A 6 -7.266 -5.675 18.528 1.00 0.00 O ATOM 0 H ASP A 6 -4.293 -3.281 20.789 1.00 0.00 H new ATOM 0 HA ASP A 6 -5.255 -2.016 18.442 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.450 -4.174 17.736 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.551 -4.539 19.195 1.00 0.00 H new ATOM 94 N PRO A 7 -7.691 -1.781 18.425 1.00 0.00 N ATOM 95 CA PRO A 7 -7.940 -2.616 17.255 1.00 0.00 C ATOM 96 C PRO A 7 -6.719 -2.770 16.338 1.00 0.00 C ATOM 97 O PRO A 7 -6.404 -3.848 15.852 1.00 0.00 O ATOM 98 CB PRO A 7 -9.035 -1.884 16.474 1.00 0.00 C ATOM 99 CG PRO A 7 -9.235 -0.515 17.139 1.00 0.00 C ATOM 100 CD PRO A 7 -8.329 -0.476 18.372 1.00 0.00 C ATOM 0 HA PRO A 7 -8.206 -3.622 17.579 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.747 -1.765 15.429 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.963 -2.456 16.486 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.981 0.289 16.449 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.278 -0.373 17.423 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.589 0.320 18.290 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.905 -0.284 19.277 1.00 0.00 H new ATOM 108 N CYS A 8 -6.071 -1.610 16.139 1.00 0.00 N ATOM 109 CA CYS A 8 -4.890 -1.526 15.303 1.00 0.00 C ATOM 110 C CYS A 8 -3.649 -1.531 16.171 1.00 0.00 C ATOM 111 O CYS A 8 -2.819 -0.630 16.209 1.00 0.00 O ATOM 112 CB CYS A 8 -4.974 -0.254 14.502 1.00 0.00 C ATOM 113 SG CYS A 8 -3.383 0.351 13.895 1.00 0.00 S ATOM 0 H CYS A 8 -6.356 -0.722 16.553 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.834 -2.381 14.629 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.636 -0.418 13.651 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.432 0.520 15.118 1.00 0.00 H new ATOM 118 N PHE A 9 -3.654 -2.671 16.857 1.00 0.00 N ATOM 119 CA PHE A 9 -2.686 -3.048 17.871 1.00 0.00 C ATOM 120 C PHE A 9 -1.692 -1.911 18.116 1.00 0.00 C ATOM 121 O PHE A 9 -2.078 -0.785 18.407 1.00 0.00 O ATOM 122 CB PHE A 9 -2.107 -4.395 17.456 1.00 0.00 C ATOM 123 CG PHE A 9 -1.191 -4.991 18.487 1.00 0.00 C ATOM 124 CD1 PHE A 9 -1.686 -5.300 19.803 1.00 0.00 C ATOM 125 CD2 PHE A 9 0.190 -5.252 18.169 1.00 0.00 C ATOM 126 CE1 PHE A 9 -0.814 -5.881 20.790 1.00 0.00 C ATOM 127 CE2 PHE A 9 1.064 -5.833 19.152 1.00 0.00 C ATOM 128 CZ PHE A 9 0.561 -6.149 20.462 1.00 0.00 C ATOM 0 H PHE A 9 -4.367 -3.386 16.711 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.127 -3.193 18.857 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.924 -5.089 17.261 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.561 -4.275 16.520 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.717 -5.095 20.051 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.570 -5.010 17.188 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.191 -6.115 21.775 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.097 -6.032 18.907 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.216 -6.588 21.200 1.00 0.00 H new ATOM 138 N ARG A 10 -0.409 -2.258 17.987 1.00 0.00 N ATOM 139 CA ARG A 10 0.531 -1.248 17.516 1.00 0.00 C ATOM 140 C ARG A 10 0.958 -1.457 16.048 1.00 0.00 C ATOM 141 O ARG A 10 2.018 -1.015 15.622 1.00 0.00 O ATOM 142 CB ARG A 10 1.723 -1.214 18.451 1.00 0.00 C ATOM 143 CG ARG A 10 1.804 0.137 19.143 1.00 0.00 C ATOM 144 CD ARG A 10 2.927 1.023 18.602 1.00 0.00 C ATOM 145 NE ARG A 10 3.509 1.802 19.678 1.00 0.00 N ATOM 146 CZ ARG A 10 4.426 2.734 19.361 1.00 0.00 C ATOM 147 NH1 ARG A 10 4.040 3.898 18.845 1.00 0.00 N ATOM 148 NH2 ARG A 10 5.718 2.492 19.564 1.00 0.00 N ATOM 0 H ARG A 10 -0.016 -3.177 18.190 1.00 0.00 H new ATOM 0 HA ARG A 10 0.029 -0.281 17.530 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.636 -2.007 19.193 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.640 -1.401 17.892 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.852 0.656 19.027 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.954 -0.017 20.212 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.694 0.406 18.133 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.537 1.688 17.831 1.00 0.00 H new ATOM 0 HE ARG A 10 3.231 1.648 20.647 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.049 4.084 18.690 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.735 4.605 18.605 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.014 1.600 19.960 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.413 3.199 19.324 1.00 0.00 H new ATOM 162 N ALA A 11 0.063 -2.164 15.328 1.00 0.00 N ATOM 163 CA ALA A 11 -0.015 -2.141 13.875 1.00 0.00 C ATOM 164 C ALA A 11 1.072 -1.255 13.260 1.00 0.00 C ATOM 165 O ALA A 11 1.051 -0.035 13.363 1.00 0.00 O ATOM 166 CB ALA A 11 -1.400 -1.650 13.453 1.00 0.00 C ATOM 0 H ALA A 11 -0.632 -2.773 15.759 1.00 0.00 H new ATOM 0 HA ALA A 11 0.148 -3.154 13.507 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.463 -1.631 12.365 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.161 -2.323 13.849 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.565 -0.646 13.844 1.00 0.00 H new ATOM 172 N ASN A 12 2.017 -1.963 12.615 1.00 0.00 N ATOM 173 CA ASN A 12 2.704 -1.336 11.503 1.00 0.00 C ATOM 174 C ASN A 12 2.328 -2.037 10.200 1.00 0.00 C ATOM 175 O ASN A 12 3.091 -2.807 9.629 1.00 0.00 O ATOM 176 CB ASN A 12 4.215 -1.405 11.726 1.00 0.00 C ATOM 177 CG ASN A 12 4.867 -0.074 11.347 1.00 0.00 C ATOM 178 OD1 ASN A 12 4.225 0.846 10.856 1.00 0.00 O ATOM 179 ND2 ASN A 12 6.186 -0.044 11.610 1.00 0.00 N ATOM 0 H ASN A 12 2.302 -2.917 12.837 1.00 0.00 H new ATOM 0 HA ASN A 12 2.405 -0.290 11.437 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.426 -1.637 12.770 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.642 -2.210 11.128 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.729 0.793 11.398 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.643 -0.858 12.021 1.00 0.00 H new ATOM 186 N CYS A 13 1.092 -1.706 9.780 1.00 0.00 N ATOM 187 CA CYS A 13 0.851 -0.682 8.774 1.00 0.00 C ATOM 188 C CYS A 13 2.117 0.117 8.456 1.00 0.00 C ATOM 189 O CYS A 13 2.573 0.963 9.216 1.00 0.00 O ATOM 190 CB CYS A 13 -0.265 0.245 9.255 1.00 0.00 C ATOM 191 SG CYS A 13 -1.771 -0.693 9.603 1.00 0.00 S ATOM 0 H CYS A 13 0.242 -2.146 10.134 1.00 0.00 H new ATOM 0 HA CYS A 13 0.547 -1.174 7.850 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.056 0.773 10.153 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.469 1.001 8.497 1.00 0.00 H new ATOM 196 N GLU A 14 2.645 -0.241 7.276 1.00 0.00 N ATOM 197 CA GLU A 14 3.559 0.672 6.613 1.00 0.00 C ATOM 198 C GLU A 14 3.050 2.113 6.727 1.00 0.00 C ATOM 199 O GLU A 14 3.551 2.913 7.509 1.00 0.00 O ATOM 200 CB GLU A 14 3.720 0.280 5.148 1.00 0.00 C ATOM 201 CG GLU A 14 4.310 1.418 4.315 1.00 0.00 C ATOM 202 CD GLU A 14 5.239 0.850 3.240 1.00 0.00 C ATOM 203 OE1 GLU A 14 5.195 -0.357 3.005 1.00 0.00 O ATOM 204 OE2 GLU A 14 5.995 1.620 2.650 1.00 0.00 O ATOM 0 H GLU A 14 2.461 -1.117 6.787 1.00 0.00 H new ATOM 0 HA GLU A 14 4.532 0.610 7.101 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.365 -0.595 5.075 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.750 -0.004 4.739 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.509 1.992 3.849 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.861 2.104 4.959 1.00 0.00 H new ATOM 211 N TYR A 15 2.026 2.387 5.899 1.00 0.00 N ATOM 212 CA TYR A 15 1.110 3.444 6.279 1.00 0.00 C ATOM 213 C TYR A 15 0.412 3.049 7.584 1.00 0.00 C ATOM 214 O TYR A 15 1.022 2.537 8.514 1.00 0.00 O ATOM 215 CB TYR A 15 0.123 3.706 5.130 1.00 0.00 C ATOM 216 CG TYR A 15 -0.330 5.139 5.074 1.00 0.00 C ATOM 217 CD1 TYR A 15 0.620 6.213 5.221 1.00 0.00 C ATOM 218 CD2 TYR A 15 -1.718 5.452 4.849 1.00 0.00 C ATOM 219 CE1 TYR A 15 0.189 7.583 5.138 1.00 0.00 C ATOM 220 CE2 TYR A 15 -2.153 6.821 4.765 1.00 0.00 C ATOM 221 CZ TYR A 15 -1.198 7.886 4.911 1.00 0.00 C ATOM 222 OH TYR A 15 -1.612 9.200 4.833 1.00 0.00 O ATOM 0 H TYR A 15 1.829 1.916 5.016 1.00 0.00 H new ATOM 0 HA TYR A 15 1.643 4.378 6.459 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.594 3.440 4.184 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.746 3.058 5.247 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.662 5.988 5.395 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.437 4.653 4.743 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.906 8.383 5.246 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.195 7.048 4.593 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.579 9.230 4.675 1.00 0.00 H new ATOM 232 N GLN A 16 -0.899 3.329 7.588 1.00 0.00 N ATOM 233 CA GLN A 16 -1.644 3.099 8.813 1.00 0.00 C ATOM 234 C GLN A 16 -2.683 1.992 8.640 1.00 0.00 C ATOM 235 O GLN A 16 -2.543 1.075 7.839 1.00 0.00 O ATOM 236 CB GLN A 16 -2.269 4.404 9.320 1.00 0.00 C ATOM 237 CG GLN A 16 -2.162 4.505 10.842 1.00 0.00 C ATOM 238 CD GLN A 16 -3.307 5.356 11.397 1.00 0.00 C ATOM 239 OE1 GLN A 16 -3.648 6.376 10.589 1.00 0.00 O flip ATOM 240 NE2 GLN A 16 -3.837 5.104 12.473 1.00 0.00 N flip ATOM 0 H GLN A 16 -1.433 3.694 6.800 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.945 2.752 9.574 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.768 5.255 8.859 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.316 4.451 9.021 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -2.193 3.509 11.283 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -1.204 4.946 11.118 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.517 4.309 13.025 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -4.598 5.690 12.816 1.00 0.00 H new ATOM 249 N CYS A 17 -3.724 2.158 9.473 1.00 0.00 N ATOM 250 CA CYS A 17 -4.605 1.044 9.764 1.00 0.00 C ATOM 251 C CYS A 17 -5.986 1.286 9.153 1.00 0.00 C ATOM 252 O CYS A 17 -6.512 2.392 9.153 1.00 0.00 O ATOM 253 CB CYS A 17 -4.731 0.879 11.275 1.00 0.00 C ATOM 254 SG CYS A 17 -3.434 -0.192 11.935 1.00 0.00 S ATOM 0 H CYS A 17 -3.962 3.033 9.940 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.186 0.136 9.331 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.676 1.856 11.755 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.708 0.460 11.516 1.00 0.00 H new ATOM 259 N GLN A 18 -6.529 0.170 8.637 1.00 0.00 N ATOM 260 CA GLN A 18 -7.861 -0.208 9.064 1.00 0.00 C ATOM 261 C GLN A 18 -7.749 -1.087 10.304 1.00 0.00 C ATOM 262 O GLN A 18 -6.775 -1.805 10.491 1.00 0.00 O ATOM 263 CB GLN A 18 -8.556 -0.977 7.948 1.00 0.00 C ATOM 264 CG GLN A 18 -10.069 -0.768 7.977 1.00 0.00 C ATOM 265 CD GLN A 18 -10.407 0.713 7.770 1.00 0.00 C ATOM 266 OE1 GLN A 18 -11.388 1.223 8.295 1.00 0.00 O ATOM 267 NE2 GLN A 18 -9.532 1.362 6.976 1.00 0.00 N ATOM 0 H GLN A 18 -6.084 -0.449 7.960 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.444 0.683 9.296 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.162 -0.655 6.984 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.333 -2.040 8.044 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.541 -1.368 7.198 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.472 -1.110 8.930 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -8.738 0.862 6.577 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.664 2.353 6.775 1.00 0.00 H new ATOM 276 N PRO A 19 -8.793 -0.979 11.151 1.00 0.00 N ATOM 277 CA PRO A 19 -9.512 -2.132 11.672 1.00 0.00 C ATOM 278 C PRO A 19 -10.535 -2.735 10.698 1.00 0.00 C ATOM 279 O PRO A 19 -11.621 -2.204 10.496 1.00 0.00 O ATOM 280 CB PRO A 19 -10.255 -1.614 12.906 1.00 0.00 C ATOM 281 CG PRO A 19 -10.006 -0.102 12.984 1.00 0.00 C ATOM 282 CD PRO A 19 -9.154 0.281 11.774 1.00 0.00 C ATOM 0 HA PRO A 19 -8.800 -2.932 11.874 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -11.322 -1.825 12.829 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -9.896 -2.110 13.808 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -10.950 0.444 12.978 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -9.495 0.156 13.911 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -9.711 0.916 11.085 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.268 0.839 12.077 1.00 0.00 H new ATOM 290 N LEU A 20 -10.114 -3.873 10.112 1.00 0.00 N ATOM 291 CA LEU A 20 -10.425 -5.192 10.688 1.00 0.00 C ATOM 292 C LEU A 20 -11.802 -5.708 10.216 1.00 0.00 C ATOM 293 O LEU A 20 -12.059 -6.883 9.995 1.00 0.00 O ATOM 294 CB LEU A 20 -10.320 -5.166 12.227 1.00 0.00 C ATOM 295 CG LEU A 20 -11.519 -5.787 12.935 1.00 0.00 C ATOM 296 CD1 LEU A 20 -11.170 -6.194 14.366 1.00 0.00 C ATOM 297 CD2 LEU A 20 -12.722 -4.843 12.909 1.00 0.00 C ATOM 0 H LEU A 20 -9.566 -3.905 9.253 1.00 0.00 H new ATOM 0 HA LEU A 20 -9.679 -5.897 10.322 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.417 -5.696 12.529 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.210 -4.133 12.557 1.00 0.00 H new ATOM 0 HG LEU A 20 -11.791 -6.692 12.392 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -12.046 -6.633 14.843 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.361 -6.924 14.350 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.854 -5.315 14.927 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -13.563 -5.311 13.421 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.464 -3.911 13.412 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.998 -4.633 11.875 1.00 0.00 H new ATOM 309 N ASN A 21 -12.670 -4.713 10.166 1.00 0.00 N ATOM 310 CA ASN A 21 -13.577 -4.613 9.035 1.00 0.00 C ATOM 311 C ASN A 21 -14.082 -6.014 8.628 1.00 0.00 C ATOM 312 O ASN A 21 -14.667 -6.733 9.429 1.00 0.00 O ATOM 313 CB ASN A 21 -12.886 -3.877 7.887 1.00 0.00 C ATOM 314 CG ASN A 21 -13.935 -3.378 6.889 1.00 0.00 C ATOM 315 OD1 ASN A 21 -15.136 -3.501 7.097 1.00 0.00 O ATOM 316 ND2 ASN A 21 -13.395 -2.807 5.798 1.00 0.00 N ATOM 0 H ASN A 21 -12.767 -3.983 10.872 1.00 0.00 H new ATOM 0 HA ASN A 21 -14.457 -4.032 9.312 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.310 -3.037 8.275 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -12.182 -4.542 7.387 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.381 -2.745 5.704 1.00 0.00 H new ATOM 322 N GLN A 22 -13.822 -6.355 7.350 1.00 0.00 N ATOM 323 CA GLN A 22 -13.495 -7.738 7.054 1.00 0.00 C ATOM 324 C GLN A 22 -12.197 -8.129 7.761 1.00 0.00 C ATOM 325 O GLN A 22 -12.086 -9.183 8.375 1.00 0.00 O ATOM 326 CB GLN A 22 -13.330 -7.919 5.546 1.00 0.00 C ATOM 327 CG GLN A 22 -14.065 -9.157 5.031 1.00 0.00 C ATOM 328 CD GLN A 22 -15.577 -8.967 5.173 1.00 0.00 C ATOM 329 OE1 GLN A 22 -16.087 -7.855 5.236 1.00 0.00 O ATOM 330 NE2 GLN A 22 -16.249 -10.131 5.216 1.00 0.00 N ATOM 0 H GLN A 22 -13.833 -5.719 6.552 1.00 0.00 H new ATOM 0 HA GLN A 22 -14.304 -8.377 7.408 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -13.706 -7.035 5.032 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -12.270 -8.001 5.305 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -13.809 -9.333 3.986 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -13.747 -10.037 5.590 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -15.743 -11.015 5.157 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -17.265 -10.130 5.308 1.00 0.00 H new ATOM 339 N THR A 23 -11.227 -7.206 7.628 1.00 0.00 N ATOM 340 CA THR A 23 -9.870 -7.681 7.362 1.00 0.00 C ATOM 341 C THR A 23 -9.246 -8.487 8.516 1.00 0.00 C ATOM 342 O THR A 23 -8.384 -9.338 8.336 1.00 0.00 O ATOM 343 CB THR A 23 -8.967 -6.499 7.025 1.00 0.00 C ATOM 344 OG1 THR A 23 -9.732 -5.464 6.463 1.00 0.00 O ATOM 345 CG2 THR A 23 -7.847 -6.893 6.061 1.00 0.00 C ATOM 0 H THR A 23 -11.347 -6.195 7.695 1.00 0.00 H new ATOM 0 HA THR A 23 -9.952 -8.366 6.518 1.00 0.00 H new ATOM 0 HB THR A 23 -8.504 -6.161 7.952 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.922 -4.789 7.147 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.228 -6.022 5.847 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.234 -7.672 6.514 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.280 -7.266 5.133 1.00 0.00 H new ATOM 353 N SER A 24 -9.761 -8.135 9.693 1.00 0.00 N ATOM 354 CA SER A 24 -9.007 -8.069 10.914 1.00 0.00 C ATOM 355 C SER A 24 -7.637 -7.439 10.673 1.00 0.00 C ATOM 356 O SER A 24 -6.881 -7.785 9.774 1.00 0.00 O ATOM 357 CB SER A 24 -8.957 -9.431 11.579 1.00 0.00 C ATOM 358 OG SER A 24 -8.015 -10.282 10.976 1.00 0.00 O ATOM 0 H SER A 24 -10.742 -7.884 9.812 1.00 0.00 H new ATOM 0 HA SER A 24 -9.510 -7.409 11.621 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.711 -9.310 12.634 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.943 -9.893 11.532 1.00 0.00 H new ATOM 0 HG SER A 24 -7.987 -10.108 10.012 1.00 0.00 H new ATOM 364 N TYR A 25 -7.416 -6.480 11.582 1.00 0.00 N ATOM 365 CA TYR A 25 -7.176 -5.110 11.170 1.00 0.00 C ATOM 366 C TYR A 25 -5.989 -5.002 10.228 1.00 0.00 C ATOM 367 O TYR A 25 -5.008 -5.734 10.278 1.00 0.00 O ATOM 368 CB TYR A 25 -6.927 -4.240 12.403 1.00 0.00 C ATOM 369 CG TYR A 25 -5.700 -4.712 13.129 1.00 0.00 C ATOM 370 CD1 TYR A 25 -5.793 -5.783 14.089 1.00 0.00 C ATOM 371 CD2 TYR A 25 -4.420 -4.109 12.862 1.00 0.00 C ATOM 372 CE1 TYR A 25 -4.618 -6.243 14.781 1.00 0.00 C ATOM 373 CE2 TYR A 25 -3.242 -4.568 13.552 1.00 0.00 C ATOM 374 CZ TYR A 25 -3.343 -5.634 14.511 1.00 0.00 C ATOM 375 OH TYR A 25 -2.216 -6.074 15.175 1.00 0.00 O ATOM 0 H TYR A 25 -7.400 -6.634 12.590 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.061 -4.764 10.636 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -6.804 -3.199 12.104 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.790 -4.281 13.067 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.749 -6.243 14.290 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.343 -3.309 12.141 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.693 -7.044 15.502 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.284 -4.112 13.349 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.416 -5.739 14.719 1.00 0.00 H new ATOM 385 N LEU A 26 -6.205 -3.999 9.370 1.00 0.00 N ATOM 386 CA LEU A 26 -5.593 -4.044 8.064 1.00 0.00 C ATOM 387 C LEU A 26 -4.741 -2.783 7.921 1.00 0.00 C ATOM 388 O LEU A 26 -4.736 -1.926 8.797 1.00 0.00 O ATOM 389 CB LEU A 26 -6.728 -4.154 7.035 1.00 0.00 C ATOM 390 CG LEU A 26 -6.963 -2.888 6.212 1.00 0.00 C ATOM 391 CD1 LEU A 26 -6.048 -2.838 4.988 1.00 0.00 C ATOM 392 CD2 LEU A 26 -8.425 -2.810 5.766 1.00 0.00 C ATOM 0 H LEU A 26 -6.781 -3.178 9.558 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.934 -4.898 7.910 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.507 -4.978 6.356 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.650 -4.409 7.556 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.730 -2.033 6.847 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.242 -1.925 4.426 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.007 -2.851 5.311 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.242 -3.703 4.353 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.579 -1.903 5.181 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.666 -3.681 5.157 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.072 -2.790 6.643 1.00 0.00 H new ATOM 404 N CYS A 27 -4.024 -2.703 6.788 1.00 0.00 N ATOM 405 CA CYS A 27 -3.136 -1.561 6.662 1.00 0.00 C ATOM 406 C CYS A 27 -3.342 -0.862 5.315 1.00 0.00 C ATOM 407 O CYS A 27 -3.481 -1.480 4.267 1.00 0.00 O ATOM 408 CB CYS A 27 -1.688 -1.981 6.887 1.00 0.00 C ATOM 409 SG CYS A 27 -1.407 -2.442 8.614 1.00 0.00 S ATOM 0 H CYS A 27 -4.041 -3.362 6.010 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.381 -0.834 7.436 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.445 -2.822 6.238 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.022 -1.163 6.612 1.00 0.00 H new ATOM 414 N VAL A 28 -3.346 0.477 5.445 1.00 0.00 N ATOM 415 CA VAL A 28 -4.319 1.298 4.728 1.00 0.00 C ATOM 416 C VAL A 28 -3.966 1.603 3.267 1.00 0.00 C ATOM 417 O VAL A 28 -4.817 1.886 2.434 1.00 0.00 O ATOM 418 CB VAL A 28 -4.406 2.646 5.415 1.00 0.00 C ATOM 419 CG1 VAL A 28 -5.329 3.578 4.639 1.00 0.00 C ATOM 420 CG2 VAL A 28 -4.818 2.526 6.877 1.00 0.00 C ATOM 0 H VAL A 28 -2.695 1.000 6.031 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.242 0.719 4.737 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.407 3.081 5.419 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -5.381 4.542 5.145 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -4.940 3.718 3.630 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -6.326 3.141 4.586 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.866 3.519 7.324 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.797 2.051 6.941 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.086 1.922 7.413 1.00 0.00 H new ATOM 430 N CYS A 29 -2.655 1.506 3.054 1.00 0.00 N ATOM 431 CA CYS A 29 -1.804 2.421 2.340 1.00 0.00 C ATOM 432 C CYS A 29 -2.462 2.981 1.088 1.00 0.00 C ATOM 433 O CYS A 29 -3.559 2.653 0.655 1.00 0.00 O ATOM 434 CB CYS A 29 -0.558 1.646 1.916 1.00 0.00 C ATOM 435 SG CYS A 29 0.633 1.269 3.235 1.00 0.00 S ATOM 0 H CYS A 29 -2.127 0.711 3.413 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.578 3.262 2.996 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.875 0.708 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.045 2.217 1.143 1.00 0.00 H new ATOM 440 N ALA A 30 -1.607 3.858 0.567 1.00 0.00 N ATOM 441 CA ALA A 30 -2.092 5.073 -0.064 1.00 0.00 C ATOM 442 C ALA A 30 -2.872 4.753 -1.345 1.00 0.00 C ATOM 443 O ALA A 30 -2.345 4.829 -2.447 1.00 0.00 O ATOM 444 CB ALA A 30 -0.899 5.964 -0.406 1.00 0.00 C ATOM 0 H ALA A 30 -0.593 3.750 0.570 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.762 5.584 0.627 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.253 6.879 -0.880 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.358 6.214 0.507 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.234 5.435 -1.089 1.00 0.00 H new ATOM 450 N GLU A 31 -4.154 4.411 -1.122 1.00 0.00 N ATOM 451 CA GLU A 31 -4.755 3.293 -1.823 1.00 0.00 C ATOM 452 C GLU A 31 -4.282 3.196 -3.278 1.00 0.00 C ATOM 453 O GLU A 31 -3.981 4.179 -3.943 1.00 0.00 O ATOM 454 CB GLU A 31 -6.268 3.466 -1.788 1.00 0.00 C ATOM 455 CG GLU A 31 -6.988 2.121 -1.780 1.00 0.00 C ATOM 456 CD GLU A 31 -8.340 2.246 -2.485 1.00 0.00 C ATOM 457 OE1 GLU A 31 -9.149 3.069 -2.060 1.00 0.00 O ATOM 458 OE2 GLU A 31 -8.568 1.521 -3.452 1.00 0.00 O ATOM 0 H GLU A 31 -4.774 4.892 -0.470 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.452 2.371 -1.326 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.549 4.035 -0.902 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.588 4.046 -2.654 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.377 1.369 -2.279 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.134 1.783 -0.754 1.00 0.00 H new ATOM 465 N GLY A 32 -4.278 1.925 -3.716 1.00 0.00 N ATOM 466 CA GLY A 32 -3.250 1.472 -4.636 1.00 0.00 C ATOM 467 C GLY A 32 -1.857 1.837 -4.130 1.00 0.00 C ATOM 468 O GLY A 32 -1.002 2.328 -4.856 1.00 0.00 O ATOM 0 H GLY A 32 -4.962 1.217 -3.449 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.322 0.392 -4.763 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.413 1.920 -5.616 1.00 0.00 H new ATOM 472 N PHE A 33 -1.709 1.548 -2.829 1.00 0.00 N ATOM 473 CA PHE A 33 -0.794 0.508 -2.421 1.00 0.00 C ATOM 474 C PHE A 33 -1.524 -0.439 -1.466 1.00 0.00 C ATOM 475 O PHE A 33 -1.697 -0.149 -0.290 1.00 0.00 O ATOM 476 CB PHE A 33 0.432 1.055 -1.718 1.00 0.00 C ATOM 477 CG PHE A 33 1.056 2.272 -2.333 1.00 0.00 C ATOM 478 CD1 PHE A 33 0.353 3.528 -2.370 1.00 0.00 C ATOM 479 CD2 PHE A 33 2.402 2.197 -2.837 1.00 0.00 C ATOM 480 CE1 PHE A 33 0.997 4.705 -2.890 1.00 0.00 C ATOM 481 CE2 PHE A 33 3.057 3.376 -3.336 1.00 0.00 C ATOM 482 CZ PHE A 33 2.351 4.629 -3.369 1.00 0.00 C ATOM 0 H PHE A 33 -2.204 2.014 -2.069 1.00 0.00 H new ATOM 0 HA PHE A 33 -0.457 -0.008 -3.320 1.00 0.00 H new ATOM 0 HB2 PHE A 33 0.161 1.291 -0.689 1.00 0.00 H new ATOM 0 HB3 PHE A 33 1.184 0.267 -1.677 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.662 3.587 -2.006 1.00 0.00 H new ATOM 0 HD2 PHE A 33 2.923 1.251 -2.840 1.00 0.00 H new ATOM 0 HE1 PHE A 33 0.464 5.644 -2.921 1.00 0.00 H new ATOM 0 HE2 PHE A 33 4.077 3.321 -3.685 1.00 0.00 H new ATOM 0 HZ PHE A 33 2.838 5.513 -3.754 1.00 0.00 H new ATOM 492 N ALA A 34 -1.947 -1.579 -2.037 1.00 0.00 N ATOM 493 CA ALA A 34 -2.925 -2.331 -1.267 1.00 0.00 C ATOM 494 C ALA A 34 -2.936 -3.811 -1.649 1.00 0.00 C ATOM 495 O ALA A 34 -3.398 -4.218 -2.707 1.00 0.00 O ATOM 496 CB ALA A 34 -4.317 -1.725 -1.417 1.00 0.00 C ATOM 0 H ALA A 34 -1.659 -1.964 -2.937 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.630 -2.267 -0.220 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.031 -2.305 -0.832 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.306 -0.695 -1.059 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.610 -1.741 -2.467 1.00 0.00 H new ATOM 502 N PRO A 35 -2.414 -4.596 -0.686 1.00 0.00 N ATOM 503 CA PRO A 35 -0.990 -4.861 -0.568 1.00 0.00 C ATOM 504 C PRO A 35 -0.403 -5.509 -1.824 1.00 0.00 C ATOM 505 O PRO A 35 -1.081 -6.190 -2.584 1.00 0.00 O ATOM 506 CB PRO A 35 -0.859 -5.795 0.641 1.00 0.00 C ATOM 507 CG PRO A 35 -2.271 -6.026 1.201 1.00 0.00 C ATOM 508 CD PRO A 35 -3.236 -5.207 0.342 1.00 0.00 C ATOM 0 HA PRO A 35 -0.432 -3.933 -0.444 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -0.404 -6.741 0.347 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -0.213 -5.352 1.399 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -2.530 -7.084 1.168 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -2.327 -5.716 2.245 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -4.006 -5.841 -0.097 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -3.747 -4.450 0.938 1.00 0.00 H new ATOM 516 N ILE A 36 0.910 -5.244 -1.979 1.00 0.00 N ATOM 517 CA ILE A 36 1.824 -6.251 -2.508 1.00 0.00 C ATOM 518 C ILE A 36 1.346 -7.668 -2.119 1.00 0.00 C ATOM 519 O ILE A 36 0.488 -7.839 -1.263 1.00 0.00 O ATOM 520 CB ILE A 36 3.218 -5.895 -1.975 1.00 0.00 C ATOM 521 CG1 ILE A 36 4.338 -6.814 -2.462 1.00 0.00 C ATOM 522 CG2 ILE A 36 3.206 -5.719 -0.459 1.00 0.00 C ATOM 523 CD1 ILE A 36 5.028 -7.537 -1.316 1.00 0.00 C ATOM 0 H ILE A 36 1.347 -4.352 -1.747 1.00 0.00 H new ATOM 0 HA ILE A 36 1.855 -6.257 -3.598 1.00 0.00 H new ATOM 0 HB ILE A 36 3.465 -4.929 -2.415 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.928 -7.547 -3.157 1.00 0.00 H new ATOM 0 HG13 ILE A 36 5.073 -6.228 -3.014 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.209 -5.467 -0.114 1.00 0.00 H new ATOM 0 HG22 ILE A 36 2.518 -4.917 -0.191 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.882 -6.647 0.012 1.00 0.00 H new ATOM 0 HD11 ILE A 36 5.816 -8.178 -1.712 1.00 0.00 H new ATOM 0 HD12 ILE A 36 5.463 -6.806 -0.634 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.300 -8.146 -0.779 1.00 0.00 H new ATOM 535 N PRO A 37 1.939 -8.688 -2.781 1.00 0.00 N ATOM 536 CA PRO A 37 2.409 -9.876 -2.090 1.00 0.00 C ATOM 537 C PRO A 37 2.820 -9.617 -0.637 1.00 0.00 C ATOM 538 O PRO A 37 2.340 -8.691 0.002 1.00 0.00 O ATOM 539 CB PRO A 37 3.565 -10.362 -2.962 1.00 0.00 C ATOM 540 CG PRO A 37 3.350 -9.732 -4.353 1.00 0.00 C ATOM 541 CD PRO A 37 2.231 -8.692 -4.207 1.00 0.00 C ATOM 0 HA PRO A 37 1.624 -10.624 -1.980 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.524 -10.059 -2.541 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.574 -11.450 -3.025 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.267 -9.264 -4.710 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.076 -10.494 -5.083 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.552 -7.709 -4.552 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.354 -8.964 -4.794 1.00 0.00 H new ATOM 549 N HIS A 38 3.726 -10.489 -0.149 1.00 0.00 N ATOM 550 CA HIS A 38 3.575 -11.012 1.206 1.00 0.00 C ATOM 551 C HIS A 38 2.776 -10.061 2.115 1.00 0.00 C ATOM 552 O HIS A 38 1.599 -9.790 1.907 1.00 0.00 O ATOM 553 CB HIS A 38 4.939 -11.424 1.781 1.00 0.00 C ATOM 554 CG HIS A 38 6.019 -10.411 1.528 1.00 0.00 C ATOM 555 ND1 HIS A 38 7.461 -10.686 1.556 1.00 0.00 N ATOM 556 CD2 HIS A 38 5.871 -9.106 1.244 1.00 0.00 C ATOM 557 CE1 HIS A 38 8.064 -9.522 1.271 1.00 0.00 C ATOM 558 NE2 HIS A 38 7.205 -8.511 1.057 1.00 0.00 N ATOM 0 H HIS A 38 4.540 -10.831 -0.659 1.00 0.00 H new ATOM 0 HA HIS A 38 2.971 -11.918 1.159 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.841 -11.580 2.855 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.236 -12.378 1.346 1.00 0.00 H new ATOM 0 HD1 HIS A 38 7.912 -11.580 1.752 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.930 -8.581 1.166 1.00 0.00 H new ATOM 0 HE1 HIS A 38 9.137 -9.408 1.219 1.00 0.00 H new ATOM 566 N GLU A 39 3.509 -9.600 3.129 1.00 0.00 N ATOM 567 CA GLU A 39 2.893 -9.419 4.427 1.00 0.00 C ATOM 568 C GLU A 39 1.509 -8.777 4.260 1.00 0.00 C ATOM 569 O GLU A 39 1.311 -7.883 3.446 1.00 0.00 O ATOM 570 CB GLU A 39 3.784 -8.543 5.302 1.00 0.00 C ATOM 571 CG GLU A 39 5.206 -9.088 5.389 1.00 0.00 C ATOM 572 CD GLU A 39 5.255 -10.251 6.382 1.00 0.00 C ATOM 573 OE1 GLU A 39 4.675 -10.128 7.459 1.00 0.00 O ATOM 574 OE2 GLU A 39 5.873 -11.267 6.066 1.00 0.00 O ATOM 0 H GLU A 39 4.497 -9.354 3.074 1.00 0.00 H new ATOM 0 HA GLU A 39 2.773 -10.389 4.909 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.807 -7.531 4.898 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.358 -8.477 6.303 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.538 -9.423 4.406 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.889 -8.299 5.705 1.00 0.00 H new ATOM 581 N PRO A 40 0.555 -9.289 5.071 1.00 0.00 N ATOM 582 CA PRO A 40 -0.691 -8.588 5.342 1.00 0.00 C ATOM 583 C PRO A 40 -0.497 -7.359 6.231 1.00 0.00 C ATOM 584 O PRO A 40 -1.058 -7.249 7.314 1.00 0.00 O ATOM 585 CB PRO A 40 -1.578 -9.606 6.064 1.00 0.00 C ATOM 586 CG PRO A 40 -0.729 -10.864 6.302 1.00 0.00 C ATOM 587 CD PRO A 40 0.638 -10.615 5.661 1.00 0.00 C ATOM 0 HA PRO A 40 -1.124 -8.220 4.412 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.937 -9.200 7.010 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.457 -9.843 5.465 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.624 -11.061 7.369 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.207 -11.739 5.862 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.434 -10.665 6.403 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.860 -11.368 4.905 1.00 0.00 H new ATOM 595 N HIS A 41 0.336 -6.448 5.697 1.00 0.00 N ATOM 596 CA HIS A 41 -0.090 -5.051 5.659 1.00 0.00 C ATOM 597 C HIS A 41 0.007 -4.409 4.271 1.00 0.00 C ATOM 598 O HIS A 41 -0.760 -3.531 3.896 1.00 0.00 O ATOM 599 CB HIS A 41 0.728 -4.245 6.663 1.00 0.00 C ATOM 600 CG HIS A 41 2.207 -4.488 6.551 1.00 0.00 C ATOM 601 ND1 HIS A 41 2.869 -5.793 6.676 1.00 0.00 N ATOM 602 CD2 HIS A 41 3.172 -3.577 6.335 1.00 0.00 C ATOM 603 CE1 HIS A 41 4.183 -5.554 6.551 1.00 0.00 C ATOM 604 NE2 HIS A 41 4.477 -4.258 6.346 1.00 0.00 N ATOM 0 H HIS A 41 1.258 -6.644 5.307 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.148 -5.041 5.922 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.528 -3.184 6.516 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.401 -4.494 7.672 1.00 0.00 H new ATOM 0 HD2 HIS A 41 3.015 -2.520 6.179 1.00 0.00 H new ATOM 0 HE1 HIS A 41 4.933 -6.329 6.609 1.00 0.00 H new ATOM 0 HE2 HIS A 41 5.399 -3.840 6.225 1.00 0.00 H new ATOM 612 N ARG A 42 1.007 -4.924 3.560 1.00 0.00 N ATOM 613 CA ARG A 42 1.977 -4.023 2.972 1.00 0.00 C ATOM 614 C ARG A 42 1.335 -3.105 1.951 1.00 0.00 C ATOM 615 O ARG A 42 0.188 -3.239 1.545 1.00 0.00 O ATOM 616 CB ARG A 42 3.086 -4.775 2.258 1.00 0.00 C ATOM 617 CG ARG A 42 4.237 -5.090 3.201 1.00 0.00 C ATOM 618 CD ARG A 42 4.885 -6.430 2.859 1.00 0.00 C ATOM 619 NE ARG A 42 5.968 -6.221 1.918 1.00 0.00 N ATOM 620 CZ ARG A 42 7.199 -5.974 2.404 1.00 0.00 C ATOM 621 NH1 ARG A 42 7.709 -6.754 3.352 1.00 0.00 N ATOM 622 NH2 ARG A 42 7.908 -4.950 1.933 1.00 0.00 N ATOM 0 H ARG A 42 1.159 -5.917 3.385 1.00 0.00 H new ATOM 0 HA ARG A 42 2.385 -3.447 3.803 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.690 -5.701 1.842 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.451 -4.180 1.421 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.984 -4.298 3.144 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.873 -5.112 4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.263 -6.904 3.765 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.144 -7.105 2.432 1.00 0.00 H new ATOM 0 HE ARG A 42 5.801 -6.260 0.912 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.168 -7.540 3.712 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.642 -6.566 3.720 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.518 -4.353 1.204 1.00 0.00 H new ATOM 0 HH22 ARG A 42 8.841 -4.763 2.301 1.00 0.00 H new ATOM 636 N CYS A 43 2.202 -2.148 1.600 1.00 0.00 N ATOM 637 CA CYS A 43 2.049 -1.467 0.341 1.00 0.00 C ATOM 638 C CYS A 43 3.317 -1.596 -0.507 1.00 0.00 C ATOM 639 O CYS A 43 4.420 -1.285 -0.073 1.00 0.00 O ATOM 640 CB CYS A 43 1.733 -0.019 0.681 1.00 0.00 C ATOM 641 SG CYS A 43 2.319 0.570 2.290 1.00 0.00 S ATOM 0 H CYS A 43 2.994 -1.844 2.166 1.00 0.00 H new ATOM 0 HA CYS A 43 1.249 -1.902 -0.258 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.162 0.616 -0.094 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.652 0.115 0.640 1.00 0.00 H new ATOM 646 N GLN A 44 3.079 -2.075 -1.741 1.00 0.00 N ATOM 647 CA GLN A 44 4.148 -2.019 -2.721 1.00 0.00 C ATOM 648 C GLN A 44 3.574 -2.168 -4.132 1.00 0.00 C ATOM 649 O GLN A 44 3.503 -3.255 -4.691 1.00 0.00 O ATOM 650 CB GLN A 44 5.151 -3.139 -2.459 1.00 0.00 C ATOM 651 CG GLN A 44 6.567 -2.606 -2.245 1.00 0.00 C ATOM 652 CD GLN A 44 7.580 -3.556 -2.885 1.00 0.00 C ATOM 653 OE1 GLN A 44 8.390 -3.172 -3.721 1.00 0.00 O ATOM 654 NE2 GLN A 44 7.474 -4.819 -2.435 1.00 0.00 N ATOM 0 H GLN A 44 2.200 -2.483 -2.061 1.00 0.00 H new ATOM 0 HA GLN A 44 4.651 -1.056 -2.638 1.00 0.00 H new ATOM 0 HB2 GLN A 44 4.841 -3.704 -1.580 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.148 -3.831 -3.301 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.661 -1.612 -2.681 1.00 0.00 H new ATOM 0 HG3 GLN A 44 6.771 -2.507 -1.179 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.770 -5.054 -1.736 1.00 0.00 H new ATOM 0 HE22 GLN A 44 8.098 -5.542 -2.793 1.00 0.00 H new ATOM 663 N MET A 45 3.173 -0.998 -4.661 1.00 0.00 N ATOM 664 CA MET A 45 1.765 -0.708 -4.920 1.00 0.00 C ATOM 665 C MET A 45 0.820 -1.762 -4.315 1.00 0.00 C ATOM 666 O MET A 45 1.157 -2.495 -3.393 1.00 0.00 O ATOM 667 CB MET A 45 1.516 -0.614 -6.428 1.00 0.00 C ATOM 668 CG MET A 45 2.481 0.296 -7.194 1.00 0.00 C ATOM 669 SD MET A 45 1.575 1.586 -8.075 1.00 0.00 S ATOM 670 CE MET A 45 2.829 2.115 -9.263 1.00 0.00 C ATOM 0 H MET A 45 3.810 -0.243 -4.915 1.00 0.00 H new ATOM 0 HA MET A 45 1.547 0.246 -4.439 1.00 0.00 H new ATOM 0 HB2 MET A 45 1.573 -1.616 -6.852 1.00 0.00 H new ATOM 0 HB3 MET A 45 0.499 -0.257 -6.590 1.00 0.00 H new ATOM 0 HG2 MET A 45 3.189 0.750 -6.501 1.00 0.00 H new ATOM 0 HG3 MET A 45 3.063 -0.295 -7.901 1.00 0.00 H new ATOM 0 HE1 MET A 45 2.823 3.202 -9.339 1.00 0.00 H new ATOM 0 HE2 MET A 45 3.811 1.780 -8.929 1.00 0.00 H new ATOM 0 HE3 MET A 45 2.611 1.682 -10.239 1.00 0.00 H new ATOM 680 N PHE A 46 -0.399 -1.770 -4.887 1.00 0.00 N ATOM 681 CA PHE A 46 -0.826 -3.011 -5.507 1.00 0.00 C ATOM 682 C PHE A 46 -1.395 -2.764 -6.914 1.00 0.00 C ATOM 683 O PHE A 46 -2.474 -3.234 -7.252 1.00 0.00 O ATOM 684 CB PHE A 46 -1.890 -3.638 -4.620 1.00 0.00 C ATOM 685 CG PHE A 46 -2.391 -4.947 -5.157 1.00 0.00 C ATOM 686 CD1 PHE A 46 -1.510 -6.083 -5.253 1.00 0.00 C ATOM 687 CD2 PHE A 46 -3.765 -5.078 -5.570 1.00 0.00 C ATOM 688 CE1 PHE A 46 -1.999 -7.341 -5.752 1.00 0.00 C ATOM 689 CE2 PHE A 46 -4.257 -6.334 -6.071 1.00 0.00 C ATOM 690 CZ PHE A 46 -3.373 -7.465 -6.163 1.00 0.00 C ATOM 0 H PHE A 46 -1.054 -0.989 -4.928 1.00 0.00 H new ATOM 0 HA PHE A 46 0.030 -3.677 -5.612 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -1.481 -3.792 -3.621 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -2.727 -2.947 -4.519 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.478 -5.990 -4.949 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -4.429 -4.229 -5.503 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -1.336 -8.191 -5.818 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.288 -6.427 -6.377 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.740 -8.408 -6.541 1.00 0.00 H new ATOM 700 N CYS A 47 -0.600 -2.015 -7.709 0.60 0.34 N ATOM 701 CA CYS A 47 -1.116 -0.922 -8.534 0.80 0.59 C ATOM 702 C CYS A 47 -2.624 -0.698 -8.329 1.30 0.67 C ATOM 703 O CYS A 47 -3.049 0.232 -7.654 1.90 0.91 O ATOM 704 CB CYS A 47 -0.781 -1.174 -10.008 0.60 0.04 C ATOM 705 SG CYS A 47 -0.171 0.310 -10.849 1.30 0.09 S ATOM 0 H CYS A 47 0.407 -2.156 -7.791 0.60 0.34 H new ATOM 0 HA CYS A 47 -0.625 -0.002 -8.216 0.80 0.59 H new ATOM 0 HB2 CYS A 47 -0.029 -1.960 -10.076 0.60 0.04 H new ATOM 0 HB3 CYS A 47 -1.671 -1.538 -10.522 0.60 0.04 H new ATOM 710 N ASN A 48 -3.395 -1.606 -8.955 1.70 0.68 N ATOM 711 CA ASN A 48 -4.830 -1.567 -8.746 2.30 0.15 C ATOM 712 C ASN A 48 -5.397 -0.235 -9.240 1.90 0.99 C ATOM 713 O ASN A 48 -4.689 0.624 -9.754 2.30 0.81 O ATOM 714 CB ASN A 48 -5.151 -1.757 -7.264 3.00 0.40 C ATOM 715 CG ASN A 48 -6.409 -2.616 -7.117 3.70 0.96 C ATOM 716 OD1 ASN A 48 -6.428 -3.797 -7.444 4.40 0.38 O ATOM 717 ND2 ASN A 48 -7.452 -1.939 -6.606 4.10 0.67 N ATOM 0 H ASN A 48 -3.057 -2.339 -9.579 1.70 0.68 H new ATOM 0 HA ASN A 48 -5.290 -2.377 -9.312 2.30 0.15 H new ATOM 0 HB2 ASN A 48 -4.312 -2.234 -6.758 3.00 0.40 H new ATOM 0 HB3 ASN A 48 -5.302 -0.789 -6.787 3.00 0.40 H new ATOM 0 HD22 ASN A 48 -7.350 -0.954 -6.360 4.10 0.67 H new ATOM 723 N GLN A 49 -6.724 -0.133 -9.044 2.00 0.52 N ATOM 724 CA GLN A 49 -7.476 0.786 -9.876 2.00 0.59 C ATOM 725 C GLN A 49 -7.134 0.551 -11.349 1.80 0.11 C ATOM 726 O GLN A 49 -6.070 0.052 -11.695 2.20 0.31 O ATOM 727 CB GLN A 49 -7.148 2.225 -9.476 2.20 0.61 C ATOM 728 CG GLN A 49 -8.355 3.151 -9.628 2.70 0.04 C ATOM 729 CD GLN A 49 -9.157 3.183 -8.325 3.40 0.16 C ATOM 730 OE1 GLN A 49 -10.127 2.457 -8.144 3.70 0.55 O ATOM 731 NE2 GLN A 49 -8.685 4.076 -7.437 4.00 0.27 N ATOM 0 H GLN A 49 -7.264 -0.652 -8.351 2.00 0.52 H new ATOM 0 HA GLN A 49 -8.543 0.615 -9.734 2.00 0.59 H new ATOM 0 HB2 GLN A 49 -6.804 2.244 -8.442 2.20 0.61 H new ATOM 0 HB3 GLN A 49 -6.328 2.594 -10.092 2.20 0.61 H new ATOM 0 HG2 GLN A 49 -8.022 4.157 -9.885 2.70 0.04 H new ATOM 0 HG3 GLN A 49 -8.988 2.806 -10.446 2.70 0.04 H new ATOM 0 HE21 GLN A 49 -7.869 4.643 -7.668 4.00 0.27 H new ATOM 0 HE22 GLN A 49 -9.143 4.186 -6.532 4.00 0.27 H new ATOM 740 N THR A 50 -8.111 0.945 -12.187 1.70 0.28 N ATOM 741 CA THR A 50 -7.733 1.540 -13.455 1.80 0.04 C ATOM 742 C THR A 50 -7.519 3.046 -13.280 1.50 0.34 C ATOM 743 O THR A 50 -7.905 3.643 -12.282 2.20 0.08 O ATOM 744 CB THR A 50 -8.821 1.277 -14.498 1.90 0.49 C ATOM 745 OG1 THR A 50 -10.021 0.934 -13.852 2.20 0.18 O ATOM 746 CG2 THR A 50 -8.424 0.156 -15.460 2.30 0.14 C ATOM 0 H THR A 50 -9.113 0.864 -12.012 1.70 0.28 H new ATOM 0 HA THR A 50 -6.801 1.090 -13.798 1.80 0.04 H new ATOM 0 HB THR A 50 -8.953 2.190 -15.079 1.90 0.49 H new ATOM 0 HG1 THR A 50 -10.717 0.768 -14.522 2.20 0.18 H new ATOM 0 HG21 THR A 50 -9.222 -0.001 -16.185 2.30 0.14 H new ATOM 0 HG22 THR A 50 -7.508 0.432 -15.982 2.30 0.14 H new ATOM 0 HG23 THR A 50 -8.258 -0.763 -14.899 2.30 0.14 H new ATOM 754 N ALA A 51 -6.875 3.612 -14.318 0.80 0.30 N ATOM 755 CA ALA A 51 -5.574 3.097 -14.714 0.60 0.51 C ATOM 756 C ALA A 51 -4.702 2.784 -13.492 0.60 0.98 C ATOM 757 O ALA A 51 -5.165 2.688 -12.363 1.10 0.12 O ATOM 758 CB ALA A 51 -4.857 4.123 -15.589 0.70 0.54 C ATOM 0 H ALA A 51 -7.225 4.394 -14.871 0.80 0.30 H new ATOM 0 HA ALA A 51 -5.735 2.174 -15.271 0.60 0.51 H new ATOM 0 HB1 ALA A 51 -3.883 3.733 -15.883 0.70 0.54 H new ATOM 0 HB2 ALA A 51 -5.453 4.321 -16.480 0.70 0.54 H new ATOM 0 HB3 ALA A 51 -4.723 5.049 -15.029 0.70 0.54 H new ATOM 764 N CYS A 52 -3.401 2.633 -13.803 0.70 0.27 N ATOM 765 CA CYS A 52 -2.438 3.419 -13.055 0.80 0.02 C ATOM 766 C CYS A 52 -1.962 4.625 -13.877 0.80 0.59 C ATOM 767 O CYS A 52 -2.169 5.775 -13.506 1.20 0.63 O ATOM 768 CB CYS A 52 -1.284 2.530 -12.602 0.90 0.08 C ATOM 769 SG CYS A 52 -1.874 1.123 -11.625 1.00 0.07 S ATOM 0 H CYS A 52 -3.022 2.014 -14.520 0.70 0.27 H new ATOM 0 HA CYS A 52 -2.915 3.821 -12.161 0.80 0.02 H new ATOM 0 HB2 CYS A 52 -0.740 2.166 -13.474 0.90 0.08 H new ATOM 0 HB3 CYS A 52 -0.582 3.117 -12.010 0.90 0.08 H new ATOM 774 N PRO A 53 -1.314 4.302 -15.019 0.60 0.92 N ATOM 775 CA PRO A 53 0.133 4.356 -15.141 0.70 0.78 C ATOM 776 C PRO A 53 0.711 5.711 -14.723 0.80 0.36 C ATOM 777 O PRO A 53 0.007 6.626 -14.312 1.60 0.16 O ATOM 778 CB PRO A 53 0.429 4.107 -16.623 0.90 0.47 C ATOM 779 CG PRO A 53 -0.919 3.897 -17.328 0.90 0.25 C ATOM 780 CD PRO A 53 -2.006 3.968 -16.253 0.80 0.10 C ATOM 0 HA PRO A 53 0.591 3.618 -14.483 0.70 0.78 H new ATOM 0 HB2 PRO A 53 0.962 4.954 -17.056 0.90 0.47 H new ATOM 0 HB3 PRO A 53 1.067 3.232 -16.746 0.90 0.47 H new ATOM 0 HG2 PRO A 53 -1.079 4.661 -18.088 0.90 0.25 H new ATOM 0 HG3 PRO A 53 -0.942 2.933 -17.836 0.90 0.25 H new ATOM 0 HD2 PRO A 53 -2.753 4.722 -16.500 0.80 0.10 H new ATOM 0 HD3 PRO A 53 -2.531 3.017 -16.163 0.80 0.10 H new ATOM 788 N ALA A 54 2.049 5.743 -14.851 0.80 0.74 N ATOM 789 CA ALA A 54 2.799 6.975 -14.687 0.80 0.17 C ATOM 790 C ALA A 54 2.150 8.166 -15.409 0.90 0.45 C ATOM 791 O ALA A 54 0.968 8.186 -15.730 1.50 0.03 O ATOM 792 CB ALA A 54 4.210 6.741 -15.226 0.80 0.60 C ATOM 0 H ALA A 54 2.621 4.926 -15.067 0.80 0.74 H new ATOM 0 HA ALA A 54 2.817 7.232 -13.628 0.80 0.17 H new ATOM 0 HB1 ALA A 54 4.798 7.652 -15.115 0.80 0.60 H new ATOM 0 HB2 ALA A 54 4.684 5.934 -14.667 0.80 0.60 H new ATOM 0 HB3 ALA A 54 4.156 6.470 -16.280 0.80 0.60 H new ATOM 798 N ASP A 55 3.043 9.147 -15.643 1.00 0.89 N ATOM 799 CA ASP A 55 2.697 10.552 -15.561 1.20 0.54 C ATOM 800 C ASP A 55 1.717 10.791 -14.406 1.10 0.35 C ATOM 801 O ASP A 55 0.714 11.485 -14.515 1.50 0.77 O ATOM 802 CB ASP A 55 2.175 10.968 -16.933 1.40 0.76 C ATOM 803 CG ASP A 55 1.330 12.243 -16.873 2.10 0.63 C ATOM 804 OD1 ASP A 55 1.908 13.326 -16.789 2.80 0.35 O ATOM 805 OD2 ASP A 55 0.105 12.138 -16.914 2.60 0.63 O ATOM 0 H ASP A 55 4.017 8.974 -15.892 1.00 0.89 H new ATOM 0 HA ASP A 55 3.557 11.179 -15.326 1.20 0.54 H new ATOM 0 HB2 ASP A 55 3.017 11.125 -17.607 1.40 0.76 H new ATOM 0 HB3 ASP A 55 1.577 10.159 -17.352 1.40 0.76 H new ATOM 810 N CYS A 56 2.101 10.154 -13.285 0.90 0.27 N ATOM 811 CA CYS A 56 1.822 10.683 -11.984 0.80 0.13 C ATOM 812 C CYS A 56 2.168 12.169 -11.899 0.80 0.36 C ATOM 813 O CYS A 56 2.555 12.810 -12.868 1.10 0.64 O ATOM 814 CB CYS A 56 2.686 9.901 -11.006 0.90 0.32 C ATOM 815 SG CYS A 56 3.473 8.395 -11.639 1.30 0.91 S ATOM 0 H CYS A 56 2.607 9.268 -13.279 0.90 0.27 H new ATOM 0 HA CYS A 56 0.760 10.587 -11.758 0.80 0.13 H new ATOM 0 HB2 CYS A 56 3.468 10.564 -10.637 0.90 0.32 H new ATOM 0 HB3 CYS A 56 2.069 9.628 -10.150 0.90 0.32 H new ATOM 820 N ASP A 57 1.997 12.653 -10.657 0.80 0.86 N ATOM 821 CA ASP A 57 2.808 13.703 -10.113 1.00 0.02 C ATOM 822 C ASP A 57 4.158 13.174 -9.614 0.90 0.37 C ATOM 823 O ASP A 57 4.326 12.003 -9.298 1.00 0.63 O ATOM 824 CB ASP A 57 1.954 14.245 -8.976 1.10 0.65 C ATOM 825 CG ASP A 57 2.152 13.446 -7.684 1.60 0.57 C ATOM 826 OD1 ASP A 57 3.211 13.571 -7.072 2.20 0.68 O ATOM 827 OD2 ASP A 57 1.243 12.710 -7.305 2.00 0.24 O ATOM 0 H ASP A 57 1.282 12.310 -10.016 0.80 0.86 H new ATOM 0 HA ASP A 57 3.069 14.466 -10.846 1.00 0.02 H new ATOM 0 HB2 ASP A 57 2.206 15.291 -8.799 1.10 0.65 H new ATOM 0 HB3 ASP A 57 0.903 14.215 -9.264 1.10 0.65 H new ATOM 832 N PRO A 58 5.114 14.125 -9.561 1.00 0.69 N ATOM 833 CA PRO A 58 6.226 14.071 -8.624 1.20 0.26 C ATOM 834 C PRO A 58 5.786 14.167 -7.158 1.20 0.12 C ATOM 835 O PRO A 58 6.013 13.265 -6.361 1.50 0.35 O ATOM 836 CB PRO A 58 7.116 15.263 -8.988 1.40 0.82 C ATOM 837 CG PRO A 58 6.449 15.991 -10.165 1.50 0.09 C ATOM 838 CD PRO A 58 5.152 15.246 -10.484 1.30 0.12 C ATOM 0 HA PRO A 58 6.739 13.113 -8.705 1.20 0.26 H new ATOM 0 HB2 PRO A 58 7.228 15.933 -8.136 1.40 0.82 H new ATOM 0 HB3 PRO A 58 8.116 14.926 -9.262 1.40 0.82 H new ATOM 0 HG2 PRO A 58 6.242 17.030 -9.907 1.50 0.09 H new ATOM 0 HG3 PRO A 58 7.109 16.003 -11.033 1.50 0.09 H new ATOM 0 HD2 PRO A 58 4.285 15.893 -10.352 1.30 0.12 H new ATOM 0 HD3 PRO A 58 5.140 14.904 -11.519 1.30 0.12 H new ATOM 846 N ASN A 59 5.150 15.314 -6.858 1.10 0.19 N ATOM 847 CA ASN A 59 5.417 15.929 -5.562 1.30 0.75 C ATOM 848 C ASN A 59 4.415 15.525 -4.471 1.30 0.77 C ATOM 849 O ASN A 59 4.725 15.453 -3.288 1.70 0.30 O ATOM 850 CB ASN A 59 5.437 17.448 -5.708 1.50 0.73 C ATOM 851 CG ASN A 59 5.497 18.107 -4.328 1.90 0.62 C ATOM 852 OD1 ASN A 59 4.288 18.199 -3.747 2.70 0.22 O flip ATOM 853 ND2 ASN A 59 6.549 18.496 -3.837 2.00 0.84 N flip ATOM 0 H ASN A 59 4.488 15.804 -7.459 1.10 0.19 H new ATOM 0 HA ASN A 59 6.391 15.561 -5.238 1.30 0.75 H new ATOM 0 HB2 ASN A 59 6.298 17.753 -6.303 1.50 0.73 H new ATOM 0 HB3 ASN A 59 4.547 17.782 -6.241 1.50 0.73 H new ATOM 0 HD21 ASN A 59 7.423 18.385 -4.351 2.00 0.84 H new ATOM 0 HD22 ASN A 59 6.551 18.931 -2.914 2.00 0.84 H new ATOM 860 N THR A 60 3.206 15.276 -4.973 1.10 0.38 N ATOM 861 CA THR A 60 2.008 15.413 -4.157 1.20 0.28 C ATOM 862 C THR A 60 1.659 14.086 -3.498 0.90 0.58 C ATOM 863 O THR A 60 1.489 13.943 -2.294 1.10 0.30 O ATOM 864 CB THR A 60 0.815 15.942 -4.967 1.40 0.84 C ATOM 865 OG1 THR A 60 -0.147 14.927 -5.110 2.10 0.83 O ATOM 866 CG2 THR A 60 1.201 16.460 -6.355 1.40 0.97 C ATOM 0 H THR A 60 3.034 14.981 -5.934 1.10 0.38 H new ATOM 0 HA THR A 60 2.225 16.148 -3.382 1.20 0.28 H new ATOM 0 HB THR A 60 0.415 16.788 -4.408 1.40 0.84 H new ATOM 0 HG1 THR A 60 -0.908 15.268 -5.626 2.10 0.83 H new ATOM 0 HG21 THR A 60 0.310 16.818 -6.871 1.40 0.97 H new ATOM 0 HG22 THR A 60 1.914 17.278 -6.253 1.40 0.97 H new ATOM 0 HG23 THR A 60 1.654 15.653 -6.931 1.40 0.97 H new ATOM 874 N GLN A 61 1.571 13.151 -4.437 0.90 0.31 N ATOM 875 CA GLN A 61 1.627 11.744 -4.094 0.80 0.13 C ATOM 876 C GLN A 61 3.073 11.257 -4.192 0.90 0.15 C ATOM 877 O GLN A 61 3.945 11.920 -4.741 1.50 0.96 O ATOM 878 CB GLN A 61 0.727 10.934 -5.031 1.00 0.90 C ATOM 879 CG GLN A 61 0.290 9.615 -4.392 1.40 0.23 C ATOM 880 CD GLN A 61 -1.068 9.184 -4.952 1.90 0.01 C ATOM 881 OE1 GLN A 61 -2.113 9.711 -4.592 2.40 0.91 O ATOM 882 NE2 GLN A 61 -0.974 8.188 -5.851 2.40 0.15 N ATOM 0 H GLN A 61 1.462 13.344 -5.433 0.90 0.31 H new ATOM 0 HA GLN A 61 1.270 11.606 -3.073 0.80 0.13 H new ATOM 0 HB2 GLN A 61 -0.153 11.523 -5.290 1.00 0.90 H new ATOM 0 HB3 GLN A 61 1.259 10.730 -5.960 1.00 0.90 H new ATOM 0 HG2 GLN A 61 1.034 8.843 -4.587 1.40 0.23 H new ATOM 0 HG3 GLN A 61 0.226 9.730 -3.310 1.40 0.23 H new ATOM 0 HE21 GLN A 61 -0.060 7.805 -6.094 2.40 0.15 H new ATOM 0 HE22 GLN A 61 -1.816 7.815 -6.289 2.40 0.15 H new ATOM 891 N ALA A 62 3.259 10.051 -3.623 1.00 0.48 N ATOM 892 CA ALA A 62 4.177 9.085 -4.201 1.00 0.95 C ATOM 893 C ALA A 62 4.275 9.263 -5.725 0.90 0.64 C ATOM 894 O ALA A 62 4.845 10.219 -6.237 1.80 0.22 O ATOM 895 CB ALA A 62 3.720 7.686 -3.766 1.30 0.21 C ATOM 0 H ALA A 62 2.787 9.737 -2.775 1.00 0.48 H new ATOM 0 HA ALA A 62 5.193 9.238 -3.837 1.00 0.95 H new ATOM 0 HB1 ALA A 62 4.392 6.937 -4.186 1.30 0.21 H new ATOM 0 HB2 ALA A 62 3.737 7.620 -2.678 1.30 0.21 H new ATOM 0 HB3 ALA A 62 2.707 7.506 -4.125 1.30 0.21 H new ATOM 901 N SER A 63 3.679 8.268 -6.388 0.60 0.36 N ATOM 902 CA SER A 63 2.778 8.497 -7.515 0.50 0.07 C ATOM 903 C SER A 63 3.174 7.684 -8.751 0.60 0.51 C ATOM 904 O SER A 63 2.353 7.141 -9.480 1.60 0.48 O ATOM 905 CB SER A 63 2.637 9.981 -7.879 0.60 0.38 C ATOM 906 OG SER A 63 1.313 10.268 -8.254 1.30 0.48 O ATOM 0 H SER A 63 3.809 7.283 -6.157 0.60 0.36 H new ATOM 0 HA SER A 63 1.803 8.149 -7.175 0.50 0.07 H new ATOM 0 HB2 SER A 63 2.923 10.600 -7.029 0.60 0.38 H new ATOM 0 HB3 SER A 63 3.315 10.228 -8.696 0.60 0.38 H new ATOM 0 HG SER A 63 1.089 11.184 -7.987 1.30 0.48 H new ATOM 912 N CYS A 64 4.497 7.658 -8.904 0.60 0.34 N ATOM 913 CA CYS A 64 5.112 6.697 -9.801 0.50 0.39 C ATOM 914 C CYS A 64 5.794 5.613 -8.975 0.50 0.96 C ATOM 915 O CYS A 64 7.013 5.529 -8.895 1.10 0.78 O ATOM 916 CB CYS A 64 6.141 7.378 -10.704 0.50 0.91 C ATOM 917 SG CYS A 64 5.465 8.827 -11.549 1.30 0.16 S ATOM 0 H CYS A 64 5.148 8.281 -8.426 0.60 0.34 H new ATOM 0 HA CYS A 64 4.340 6.258 -10.432 0.50 0.39 H new ATOM 0 HB2 CYS A 64 7.002 7.678 -10.107 0.50 0.91 H new ATOM 0 HB3 CYS A 64 6.500 6.663 -11.445 0.50 0.91 H new ATOM 922 N GLU A 65 4.923 4.801 -8.356 1.00 0.55 N ATOM 923 CA GLU A 65 4.971 4.648 -6.937 1.10 0.55 C ATOM 924 C GLU A 65 6.317 4.102 -6.527 1.00 0.55 C ATOM 925 O GLU A 65 7.134 4.690 -5.829 1.10 0.86 O ATOM 926 CB GLU A 65 3.846 3.678 -6.631 1.30 0.12 C ATOM 927 CG GLU A 65 2.483 4.364 -6.720 1.50 0.91 C ATOM 928 CD GLU A 65 1.420 3.576 -5.957 1.90 0.08 C ATOM 929 OE1 GLU A 65 1.694 2.444 -5.561 2.40 0.61 O ATOM 930 OE2 GLU A 65 0.327 4.108 -5.767 1.90 0.98 O ATOM 0 H GLU A 65 4.198 4.259 -8.826 1.00 0.55 H new ATOM 0 HA GLU A 65 4.849 5.584 -6.392 1.10 0.55 H new ATOM 0 HB2 GLU A 65 3.882 2.843 -7.331 1.30 0.12 H new ATOM 0 HB3 GLU A 65 3.982 3.263 -5.632 1.30 0.12 H new ATOM 0 HG2 GLU A 65 2.553 5.373 -6.314 1.50 0.91 H new ATOM 0 HG3 GLU A 65 2.188 4.460 -7.765 1.50 0.91 H new ATOM 937 N CYS A 66 6.414 2.900 -7.067 1.00 0.38 N ATOM 938 CA CYS A 66 7.502 2.008 -6.905 1.00 0.24 C ATOM 939 C CYS A 66 8.794 2.615 -7.469 0.90 0.42 C ATOM 940 O CYS A 66 9.046 3.812 -7.403 1.10 0.48 O ATOM 941 CB CYS A 66 7.077 0.766 -7.678 1.20 0.39 C ATOM 942 SG CYS A 66 5.307 0.430 -7.719 1.70 0.56 S ATOM 0 H CYS A 66 5.680 2.516 -7.663 1.00 0.38 H new ATOM 0 HA CYS A 66 7.719 1.786 -5.860 1.00 0.24 H new ATOM 0 HB2 CYS A 66 7.433 0.861 -8.704 1.20 0.39 H new ATOM 0 HB3 CYS A 66 7.581 -0.098 -7.245 1.20 0.39 H new ATOM 947 N PRO A 67 9.585 1.683 -8.032 0.80 0.82 N ATOM 948 CA PRO A 67 10.201 0.631 -7.247 0.90 0.67 C ATOM 949 C PRO A 67 11.571 1.065 -6.723 0.90 0.84 C ATOM 950 O PRO A 67 11.978 2.211 -6.873 1.30 0.77 O ATOM 951 CB PRO A 67 10.305 -0.562 -8.205 0.90 0.15 C ATOM 952 CG PRO A 67 9.710 -0.103 -9.551 0.80 0.58 C ATOM 953 CD PRO A 67 9.586 1.420 -9.459 0.80 0.01 C ATOM 0 HA PRO A 67 9.620 0.382 -6.359 0.90 0.67 H new ATOM 0 HB2 PRO A 67 11.343 -0.871 -8.326 0.90 0.15 H new ATOM 0 HB3 PRO A 67 9.760 -1.421 -7.814 0.90 0.15 H new ATOM 0 HG2 PRO A 67 10.354 -0.393 -10.381 0.80 0.58 H new ATOM 0 HG3 PRO A 67 8.738 -0.564 -9.726 0.80 0.58 H new ATOM 0 HD2 PRO A 67 10.417 1.920 -9.957 0.80 0.01 H new ATOM 0 HD3 PRO A 67 8.671 1.776 -9.932 0.80 0.01 H new ATOM 961 N GLU A 68 12.223 0.084 -6.072 1.20 0.23 N ATOM 962 CA GLU A 68 13.661 0.189 -5.878 1.20 0.62 C ATOM 963 C GLU A 68 14.395 0.395 -7.209 1.10 0.08 C ATOM 964 O GLU A 68 15.025 -0.514 -7.736 1.20 0.80 O ATOM 965 CB GLU A 68 14.166 -1.098 -5.224 1.50 0.98 C ATOM 966 CG GLU A 68 13.205 -1.605 -4.148 2.10 0.37 C ATOM 967 CD GLU A 68 13.708 -2.937 -3.586 2.80 0.88 C ATOM 968 OE1 GLU A 68 14.622 -2.919 -2.763 3.30 0.98 O ATOM 969 OE2 GLU A 68 13.179 -3.976 -3.977 3.40 0.49 O ATOM 0 H GLU A 68 11.788 -0.755 -5.689 1.20 0.23 H new ATOM 0 HA GLU A 68 13.860 1.052 -5.243 1.20 0.62 H new ATOM 0 HB2 GLU A 68 14.296 -1.866 -5.986 1.50 0.98 H new ATOM 0 HB3 GLU A 68 15.146 -0.920 -4.781 1.50 0.98 H new ATOM 0 HG2 GLU A 68 13.122 -0.870 -3.347 2.10 0.37 H new ATOM 0 HG3 GLU A 68 12.208 -1.731 -4.569 2.10 0.37 H new ATOM 976 N GLY A 69 14.287 1.640 -7.704 1.20 0.53 N ATOM 977 CA GLY A 69 14.341 1.825 -9.142 1.50 0.14 C ATOM 978 C GLY A 69 12.934 1.827 -9.742 1.20 0.71 C ATOM 979 O GLY A 69 12.374 2.863 -10.077 1.40 0.85 O ATOM 0 H GLY A 69 14.168 2.489 -7.151 1.20 0.53 H new ATOM 0 HA2 GLY A 69 14.842 2.765 -9.374 1.50 0.14 H new ATOM 0 HA3 GLY A 69 14.933 1.029 -9.594 1.50 0.14 H new ATOM 983 N TYR A 70 12.410 0.594 -9.853 0.90 0.40 N ATOM 984 CA TYR A 70 13.261 -0.462 -10.393 0.80 0.02 C ATOM 985 C TYR A 70 14.056 0.041 -11.619 0.80 0.39 C ATOM 986 O TYR A 70 14.461 1.195 -11.691 1.10 0.70 O ATOM 987 CB TYR A 70 12.430 -1.705 -10.744 0.60 0.59 C ATOM 988 CG TYR A 70 13.251 -2.967 -10.796 0.70 0.70 C ATOM 989 CD1 TYR A 70 14.674 -2.958 -10.553 1.50 0.69 C ATOM 990 CD2 TYR A 70 12.598 -4.217 -11.093 1.30 0.26 C ATOM 991 CE1 TYR A 70 15.430 -4.181 -10.599 1.70 0.36 C ATOM 992 CE2 TYR A 70 13.351 -5.442 -11.141 1.40 0.00 C ATOM 993 CZ TYR A 70 14.768 -5.423 -10.893 1.10 0.63 C ATOM 994 OH TYR A 70 15.493 -6.596 -10.936 1.30 0.94 O ATOM 0 H TYR A 70 11.462 0.321 -9.593 0.90 0.40 H new ATOM 0 HA TYR A 70 13.980 -0.745 -9.624 0.80 0.02 H new ATOM 0 HB2 TYR A 70 11.636 -1.825 -10.007 0.60 0.59 H new ATOM 0 HB3 TYR A 70 11.948 -1.552 -11.709 0.60 0.59 H new ATOM 0 HD1 TYR A 70 15.175 -2.026 -10.335 1.50 0.69 H new ATOM 0 HD2 TYR A 70 11.535 -4.234 -11.281 1.30 0.26 H new ATOM 0 HE1 TYR A 70 16.494 -4.166 -10.413 1.70 0.36 H new ATOM 0 HE2 TYR A 70 12.853 -6.374 -11.363 1.40 0.00 H new ATOM 0 HH TYR A 70 14.895 -7.343 -11.146 1.30 0.94 H new ATOM 1004 N ILE A 71 14.260 -0.895 -12.571 0.90 0.11 N ATOM 1005 CA ILE A 71 14.327 -0.478 -13.965 1.00 0.57 C ATOM 1006 C ILE A 71 13.067 -0.903 -14.746 0.90 0.28 C ATOM 1007 O ILE A 71 13.117 -1.150 -15.945 0.90 0.57 O ATOM 1008 CB ILE A 71 15.562 -1.092 -14.625 1.20 0.59 C ATOM 1009 CG1 ILE A 71 16.754 -1.093 -13.667 1.40 0.18 C ATOM 1010 CG2 ILE A 71 15.902 -0.355 -15.921 1.80 0.47 C ATOM 1011 CD1 ILE A 71 16.975 0.277 -13.025 1.80 0.87 C ATOM 0 H ILE A 71 14.375 -1.894 -12.402 0.90 0.11 H new ATOM 0 HA ILE A 71 14.389 0.610 -13.986 1.00 0.57 H new ATOM 0 HB ILE A 71 15.334 -2.129 -14.872 1.20 0.59 H new ATOM 0 HG12 ILE A 71 16.591 -1.837 -12.887 1.40 0.18 H new ATOM 0 HG13 ILE A 71 17.653 -1.389 -14.207 1.40 0.18 H new ATOM 0 HG21 ILE A 71 16.784 -0.807 -16.376 1.80 0.47 H new ATOM 0 HG22 ILE A 71 15.061 -0.426 -16.611 1.80 0.47 H new ATOM 0 HG23 ILE A 71 16.104 0.693 -15.701 1.80 0.47 H new ATOM 0 HD11 ILE A 71 17.831 0.230 -12.352 1.80 0.87 H new ATOM 0 HD12 ILE A 71 17.165 1.017 -13.803 1.80 0.87 H new ATOM 0 HD13 ILE A 71 16.087 0.562 -12.462 1.80 0.87 H new ATOM 1023 N LEU A 72 11.946 -0.973 -14.002 0.80 0.65 N ATOM 1024 CA LEU A 72 11.062 0.175 -13.975 0.80 0.26 C ATOM 1025 C LEU A 72 10.806 0.673 -15.389 0.80 0.77 C ATOM 1026 O LEU A 72 11.667 0.644 -16.259 0.90 0.79 O ATOM 1027 CB LEU A 72 11.672 1.278 -13.105 0.80 0.93 C ATOM 1028 CG LEU A 72 10.977 2.621 -13.247 0.70 0.12 C ATOM 1029 CD1 LEU A 72 9.779 2.595 -12.332 0.70 0.97 C ATOM 1030 CD2 LEU A 72 11.904 3.782 -12.909 0.60 0.69 C ATOM 0 H LEU A 72 11.653 -1.775 -13.443 0.80 0.65 H new ATOM 0 HA LEU A 72 10.105 -0.116 -13.542 0.80 0.26 H new ATOM 0 HB2 LEU A 72 11.634 0.968 -12.061 0.80 0.93 H new ATOM 0 HB3 LEU A 72 12.724 1.394 -13.365 0.80 0.93 H new ATOM 0 HG LEU A 72 10.672 2.778 -14.282 0.70 0.12 H new ATOM 0 HD11 LEU A 72 9.247 3.544 -12.402 0.70 0.97 H new ATOM 0 HD12 LEU A 72 9.114 1.784 -12.627 0.70 0.97 H new ATOM 0 HD13 LEU A 72 10.109 2.439 -11.305 0.70 0.97 H new ATOM 0 HD21 LEU A 72 11.366 4.723 -13.024 0.60 0.69 H new ATOM 0 HD22 LEU A 72 12.249 3.685 -11.880 0.60 0.69 H new ATOM 0 HD23 LEU A 72 12.762 3.770 -13.581 0.60 0.69 H new ATOM 1042 N ASP A 73 9.551 1.131 -15.546 0.90 0.14 N ATOM 1043 CA ASP A 73 9.108 1.305 -16.905 1.00 0.97 C ATOM 1044 C ASP A 73 7.888 2.233 -16.961 1.20 0.77 C ATOM 1045 O ASP A 73 6.753 1.860 -16.691 1.70 0.24 O ATOM 1046 CB ASP A 73 8.883 -0.081 -17.517 1.50 0.54 C ATOM 1047 CG ASP A 73 7.456 -0.299 -18.036 2.00 0.77 C ATOM 1048 OD1 ASP A 73 6.560 -0.506 -17.219 2.30 0.63 O ATOM 1049 OD2 ASP A 73 7.261 -0.260 -19.250 2.80 0.77 O ATOM 0 H ASP A 73 8.888 1.365 -14.807 0.90 0.14 H new ATOM 0 HA ASP A 73 9.864 1.806 -17.510 1.00 0.97 H new ATOM 0 HB2 ASP A 73 9.585 -0.225 -18.338 1.50 0.54 H new ATOM 0 HB3 ASP A 73 9.108 -0.840 -16.768 1.50 0.54 H new ATOM 1054 N ASP A 74 8.245 3.459 -17.365 1.30 0.98 N ATOM 1055 CA ASP A 74 7.235 4.434 -17.729 1.80 0.55 C ATOM 1056 C ASP A 74 6.404 4.754 -16.495 1.40 0.07 C ATOM 1057 O ASP A 74 5.527 4.002 -16.089 1.80 0.78 O ATOM 1058 CB ASP A 74 6.358 3.909 -18.867 2.60 0.89 C ATOM 1059 CG ASP A 74 6.912 4.368 -20.218 3.20 0.45 C ATOM 1060 OD1 ASP A 74 7.259 5.542 -20.343 3.60 0.18 O ATOM 1061 OD2 ASP A 74 6.989 3.547 -21.130 3.70 0.90 O ATOM 0 H ASP A 74 9.208 3.785 -17.444 1.30 0.98 H new ATOM 0 HA ASP A 74 7.714 5.345 -18.089 1.80 0.55 H new ATOM 0 HB2 ASP A 74 6.319 2.820 -18.833 2.60 0.89 H new ATOM 0 HB3 ASP A 74 5.336 4.269 -18.744 2.60 0.89 H new ATOM 1066 N GLY A 75 6.747 5.934 -15.941 1.00 0.84 N ATOM 1067 CA GLY A 75 8.157 6.305 -15.863 1.10 0.93 C ATOM 1068 C GLY A 75 8.656 6.665 -14.459 1.10 0.24 C ATOM 1069 O GLY A 75 9.644 7.366 -14.276 1.40 0.38 O ATOM 0 H GLY A 75 6.092 6.615 -15.558 1.00 0.84 H new ATOM 0 HA2 GLY A 75 8.756 5.478 -16.244 1.10 0.93 H new ATOM 0 HA3 GLY A 75 8.330 7.155 -16.523 1.10 0.93 H new ATOM 1073 N PHE A 76 7.902 6.127 -13.502 0.90 0.60 N ATOM 1074 CA PHE A 76 8.543 5.494 -12.361 0.90 0.04 C ATOM 1075 C PHE A 76 7.647 4.385 -11.774 0.80 0.34 C ATOM 1076 O PHE A 76 7.691 4.094 -10.585 0.80 0.53 O ATOM 1077 CB PHE A 76 8.847 6.557 -11.302 1.00 0.82 C ATOM 1078 CG PHE A 76 10.319 6.819 -11.173 1.20 0.48 C ATOM 1079 CD1 PHE A 76 11.140 5.962 -10.357 2.00 0.32 C ATOM 1080 CD2 PHE A 76 10.921 7.930 -11.865 1.80 0.77 C ATOM 1081 CE1 PHE A 76 12.553 6.210 -10.236 2.70 0.42 C ATOM 1082 CE2 PHE A 76 12.333 8.182 -11.745 2.50 0.62 C ATOM 1083 CZ PHE A 76 13.148 7.321 -10.931 2.80 0.26 C ATOM 0 H PHE A 76 6.882 6.117 -13.494 0.90 0.60 H new ATOM 0 HA PHE A 76 9.474 5.030 -12.686 0.90 0.04 H new ATOM 0 HB2 PHE A 76 8.335 7.484 -11.562 1.00 0.82 H new ATOM 0 HB3 PHE A 76 8.451 6.233 -10.340 1.00 0.82 H new ATOM 0 HD1 PHE A 76 10.694 5.129 -9.833 2.00 0.32 H new ATOM 0 HD2 PHE A 76 10.310 8.577 -12.477 1.80 0.77 H new ATOM 0 HE1 PHE A 76 13.165 5.564 -9.625 2.70 0.42 H new ATOM 0 HE2 PHE A 76 12.780 9.016 -12.265 2.50 0.62 H new ATOM 0 HZ PHE A 76 14.208 7.508 -10.841 2.80 0.26 H new ATOM 1093 N ILE A 77 6.844 3.794 -12.683 0.80 0.08 N ATOM 1094 CA ILE A 77 5.510 3.449 -12.269 0.80 0.07 C ATOM 1095 C ILE A 77 5.542 2.264 -11.273 0.70 0.03 C ATOM 1096 O ILE A 77 6.452 2.137 -10.463 0.80 0.75 O ATOM 1097 CB ILE A 77 4.699 3.185 -13.510 0.90 0.43 C ATOM 1098 CG1 ILE A 77 3.226 3.022 -13.147 1.10 0.10 C ATOM 1099 CG2 ILE A 77 5.313 2.093 -14.393 0.90 0.48 C ATOM 1100 CD1 ILE A 77 2.814 3.694 -11.833 1.20 0.24 C ATOM 0 H ILE A 77 7.093 3.565 -13.645 0.80 0.08 H new ATOM 0 HA ILE A 77 5.034 4.264 -11.724 0.80 0.07 H new ATOM 0 HB ILE A 77 4.734 4.055 -14.166 0.90 0.43 H new ATOM 0 HG12 ILE A 77 2.619 3.431 -13.955 1.10 0.10 H new ATOM 0 HG13 ILE A 77 2.997 1.958 -13.083 1.10 0.10 H new ATOM 0 HG21 ILE A 77 4.688 1.943 -15.274 0.90 0.48 H new ATOM 0 HG22 ILE A 77 6.313 2.396 -14.705 0.90 0.48 H new ATOM 0 HG23 ILE A 77 5.375 1.162 -13.830 0.90 0.48 H new ATOM 0 HD11 ILE A 77 1.752 3.526 -11.656 1.20 0.24 H new ATOM 0 HD12 ILE A 77 3.390 3.270 -11.011 1.20 0.24 H new ATOM 0 HD13 ILE A 77 3.007 4.765 -11.896 1.20 0.24 H new ATOM 1112 N CYS A 78 4.504 1.409 -11.387 0.50 0.53 N ATOM 1113 CA CYS A 78 4.725 -0.026 -11.458 0.50 0.70 C ATOM 1114 C CYS A 78 4.102 -0.565 -12.748 0.70 0.87 C ATOM 1115 O CYS A 78 4.783 -0.973 -13.682 1.70 0.17 O ATOM 1116 CB CYS A 78 4.063 -0.746 -10.280 0.40 0.83 C ATOM 1117 SG CYS A 78 5.209 -1.200 -8.948 1.00 0.95 S ATOM 0 H CYS A 78 3.526 1.694 -11.430 0.50 0.53 H new ATOM 0 HA CYS A 78 5.800 -0.205 -11.431 0.50 0.70 H new ATOM 0 HB2 CYS A 78 3.282 -0.106 -9.870 0.40 0.83 H new ATOM 0 HB3 CYS A 78 3.575 -1.649 -10.648 0.40 0.83 H new ATOM 1122 N THR A 79 2.756 -0.532 -12.721 0.70 0.31 N ATOM 1123 CA THR A 79 2.022 -0.954 -13.899 0.70 0.37 C ATOM 1124 C THR A 79 0.518 -0.797 -13.651 0.90 0.52 C ATOM 1125 O THR A 79 -0.068 -1.455 -12.800 1.50 0.59 O ATOM 1126 CB THR A 79 2.374 -2.408 -14.226 0.90 0.35 C ATOM 1127 OG1 THR A 79 2.385 -2.581 -15.620 1.70 0.18 O ATOM 1128 CG2 THR A 79 1.392 -3.399 -13.598 1.60 0.95 C ATOM 0 H THR A 79 2.188 -0.230 -11.929 0.70 0.31 H new ATOM 0 HA THR A 79 2.297 -0.331 -14.750 0.70 0.37 H new ATOM 0 HB THR A 79 3.359 -2.612 -13.806 0.90 0.35 H new ATOM 0 HG1 THR A 79 1.563 -2.209 -16.002 1.70 0.18 H new ATOM 0 HG21 THR A 79 1.685 -4.416 -13.859 1.60 0.95 H new ATOM 0 HG22 THR A 79 1.403 -3.285 -12.514 1.60 0.95 H new ATOM 0 HG23 THR A 79 0.387 -3.203 -13.973 1.60 0.95 H new ATOM 1136 N ASP A 80 -0.059 0.120 -14.453 0.80 0.39 N ATOM 1137 CA ASP A 80 -1.063 -0.261 -15.436 1.20 0.40 C ATOM 1138 C ASP A 80 -0.949 -1.742 -15.826 1.10 0.80 C ATOM 1139 O ASP A 80 0.126 -2.249 -16.123 1.90 0.49 O ATOM 1140 CB ASP A 80 -0.905 0.628 -16.668 1.70 0.67 C ATOM 1141 CG ASP A 80 0.246 0.123 -17.542 2.40 0.16 C ATOM 1142 OD1 ASP A 80 1.368 0.042 -17.046 2.90 0.82 O ATOM 1143 OD2 ASP A 80 0.006 -0.182 -18.709 2.90 0.23 O ATOM 0 H ASP A 80 0.158 1.117 -14.432 0.80 0.39 H new ATOM 0 HA ASP A 80 -2.051 -0.124 -14.997 1.20 0.40 H new ATOM 0 HB2 ASP A 80 -1.831 0.634 -17.242 1.70 0.67 H new ATOM 0 HB3 ASP A 80 -0.714 1.656 -16.361 1.70 0.67 H new ATOM 1148 N ILE A 81 -2.129 -2.394 -15.797 1.00 0.77 N ATOM 1149 CA ILE A 81 -2.831 -2.693 -17.038 1.30 0.03 C ATOM 1150 C ILE A 81 -1.832 -2.985 -18.166 1.60 0.84 C ATOM 1151 O ILE A 81 -0.734 -3.478 -17.941 2.40 0.29 O ATOM 1152 CB ILE A 81 -3.780 -1.544 -17.396 1.70 0.51 C ATOM 1153 CG1 ILE A 81 -4.536 -1.050 -16.161 2.50 0.33 C ATOM 1154 CG2 ILE A 81 -4.774 -1.976 -18.475 1.90 0.73 C ATOM 1155 CD1 ILE A 81 -5.548 -2.084 -15.667 3.00 0.54 C ATOM 0 H ILE A 81 -2.596 -2.711 -14.948 1.00 0.77 H new ATOM 0 HA ILE A 81 -3.434 -3.591 -16.901 1.30 0.03 H new ATOM 0 HB ILE A 81 -3.174 -0.725 -17.783 1.70 0.51 H new ATOM 0 HG12 ILE A 81 -3.826 -0.826 -15.365 2.50 0.33 H new ATOM 0 HG13 ILE A 81 -5.052 -0.120 -16.398 2.50 0.33 H new ATOM 0 HG21 ILE A 81 -5.437 -1.144 -18.713 1.90 0.73 H new ATOM 0 HG22 ILE A 81 -4.231 -2.275 -19.372 1.90 0.73 H new ATOM 0 HG23 ILE A 81 -5.364 -2.817 -18.111 1.90 0.73 H new ATOM 0 HD11 ILE A 81 -6.065 -1.697 -14.789 3.00 0.54 H new ATOM 0 HD12 ILE A 81 -6.274 -2.288 -16.454 3.00 0.54 H new ATOM 0 HD13 ILE A 81 -5.028 -3.006 -15.405 3.00 0.54 H new ATOM 1167 N ASP A 82 -2.294 -2.654 -19.385 1.90 0.24 N ATOM 1168 CA ASP A 82 -1.603 -3.154 -20.558 2.60 0.28 C ATOM 1169 C ASP A 82 -0.317 -2.355 -20.784 2.70 0.40 C ATOM 1170 O ASP A 82 -0.212 -1.546 -21.698 3.30 0.85 O ATOM 1171 CB ASP A 82 -2.515 -3.036 -21.781 3.50 0.13 C ATOM 1172 CG ASP A 82 -3.497 -4.209 -21.813 3.90 0.76 C ATOM 1173 OD1 ASP A 82 -3.996 -4.585 -20.753 4.20 0.59 O ATOM 1174 OD2 ASP A 82 -3.751 -4.732 -22.897 4.50 0.28 O ATOM 0 H ASP A 82 -3.108 -2.067 -19.568 1.90 0.24 H new ATOM 0 HA ASP A 82 -1.345 -4.202 -20.405 2.60 0.28 H new ATOM 0 HB2 ASP A 82 -3.062 -2.094 -21.748 3.50 0.13 H new ATOM 0 HB3 ASP A 82 -1.917 -3.026 -22.692 3.50 0.13 H new ATOM 1179 N GLU A 83 0.647 -2.635 -19.888 1.00 0.00 N ATOM 1180 CA GLU A 83 1.333 -3.909 -19.984 1.00 0.00 C ATOM 1181 C GLU A 83 2.105 -4.177 -18.691 1.00 0.00 C ATOM 1182 O GLU A 83 1.952 -5.261 -18.130 1.00 0.00 O ATOM 1183 CB GLU A 83 2.285 -3.898 -21.180 1.00 0.00 C ATOM 1184 CG GLU A 83 1.582 -4.331 -22.467 1.00 0.00 C ATOM 1185 CD GLU A 83 2.456 -5.326 -23.234 1.00 0.00 C ATOM 1186 OE1 GLU A 83 3.414 -4.895 -23.873 1.00 0.00 O ATOM 1187 OE2 GLU A 83 2.166 -6.520 -23.184 1.00 0.00 O ATOM 1188 OXT GLU A 83 2.850 -3.299 -18.259 1.00 0.00 O ATOM 0 H GLU A 83 0.948 -2.023 -19.130 1.00 0.00 H new ATOM 0 HA GLU A 83 0.601 -4.704 -20.128 1.00 0.00 H new ATOM 0 HB2 GLU A 83 2.696 -2.897 -21.309 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.125 -4.564 -20.983 1.00 0.00 H new ATOM 0 HG2 GLU A 83 0.621 -4.787 -22.230 1.00 0.00 H new ATOM 0 HG3 GLU A 83 1.377 -3.460 -23.089 1.00 0.00 H new TER 1195 GLU A 83 HETATM 1196 C1 NAG A 121 -14.279 -2.130 4.869 1.00 0.00 C HETATM 1197 C2 NAG A 121 -14.383 -0.652 5.248 1.00 0.00 C HETATM 1198 C3 NAG A 121 -15.170 0.149 4.210 1.00 0.00 C HETATM 1199 C4 NAG A 121 -14.752 -0.215 2.786 1.00 0.00 C HETATM 1200 C5 NAG A 121 -14.661 -1.730 2.595 1.00 0.00 C HETATM 1201 C6 NAG A 121 -14.150 -2.095 1.200 1.00 0.00 C HETATM 1202 C7 NAG A 121 -14.353 0.041 7.549 1.00 0.00 C HETATM 1203 C8 NAG A 121 -13.302 -0.884 8.166 1.00 0.00 C HETATM 1204 N2 NAG A 121 -15.033 -0.533 6.540 1.00 0.00 N HETATM 1205 O3 NAG A 121 -14.971 1.523 4.426 1.00 0.00 O HETATM 1206 O4 NAG A 121 -15.674 0.321 1.871 1.00 0.00 O HETATM 1207 O5 NAG A 121 -13.783 -2.262 3.559 1.00 0.00 O HETATM 1208 O6 NAG A 121 -12.775 -2.379 1.236 1.00 0.00 O HETATM 1209 O7 NAG A 121 -14.531 1.182 7.959 1.00 0.00 O HETATM 0 HO6 NAG A 121 -12.475 -2.426 2.168 1.00 0.00 H new HETATM 0 HO4 NAG A 121 -15.195 0.670 1.090 1.00 0.00 H new HETATM 0 HO3 NAG A 121 -15.474 2.035 3.759 1.00 0.00 H new HETATM 0 HN2 NAG A 121 -15.983 -0.877 6.680 1.00 0.00 H new HETATM 0 H83 NAG A 121 -13.789 -1.776 8.561 1.00 0.00 H new HETATM 0 H82 NAG A 121 -12.579 -1.173 7.403 1.00 0.00 H new HETATM 0 H81 NAG A 121 -12.788 -0.363 8.974 1.00 0.00 H new HETATM 0 H62 NAG A 121 -14.696 -2.959 0.822 1.00 0.00 H new HETATM 0 H61 NAG A 121 -14.339 -1.272 0.511 1.00 0.00 H new HETATM 0 H5 NAG A 121 -15.662 -2.147 2.709 1.00 0.00 H new HETATM 0 H4 NAG A 121 -13.763 0.207 2.609 1.00 0.00 H new HETATM 0 H3 NAG A 121 -16.226 -0.096 4.323 1.00 0.00 H new HETATM 0 H2 NAG A 121 -13.373 -0.245 5.289 1.00 0.00 H new HETATM 1224 C1 NAG A 148 -8.558 -2.699 -6.056 1.00 0.00 C HETATM 1225 C2 NAG A 148 -8.234 -3.110 -4.619 1.00 0.00 C HETATM 1226 C3 NAG A 148 -9.431 -3.744 -3.911 1.00 0.00 C HETATM 1227 C4 NAG A 148 -10.728 -2.988 -4.197 1.00 0.00 C HETATM 1228 C5 NAG A 148 -10.865 -2.638 -5.679 1.00 0.00 C HETATM 1229 C6 NAG A 148 -12.111 -1.793 -5.948 1.00 0.00 C HETATM 1230 C7 NAG A 148 -6.133 -3.874 -3.753 1.00 0.00 C HETATM 1231 C8 NAG A 148 -5.487 -2.489 -3.854 1.00 0.00 C HETATM 1232 N2 NAG A 148 -7.134 -4.055 -4.633 1.00 0.00 N HETATM 1233 O3 NAG A 148 -9.200 -3.764 -2.526 1.00 0.00 O HETATM 1234 O4 NAG A 148 -11.824 -3.771 -3.799 1.00 0.00 O HETATM 1235 O5 NAG A 148 -9.728 -1.918 -6.088 1.00 0.00 O HETATM 1236 O6 NAG A 148 -12.249 -1.536 -7.323 1.00 0.00 O HETATM 1237 O7 NAG A 148 -5.752 -4.708 -2.941 1.00 0.00 O HETATM 0 HO6 NAG A 148 -11.372 -1.594 -7.756 1.00 0.00 H new HETATM 0 HO4 NAG A 148 -12.560 -3.186 -3.523 1.00 0.00 H new HETATM 0 HO3 NAG A 148 -9.968 -4.169 -2.072 1.00 0.00 H new HETATM 0 HN2 NAG A 148 -7.120 -4.834 -5.291 1.00 0.00 H new HETATM 0 H83 NAG A 148 -5.076 -2.351 -4.854 1.00 0.00 H new HETATM 0 H82 NAG A 148 -6.238 -1.722 -3.662 1.00 0.00 H new HETATM 0 H81 NAG A 148 -4.687 -2.406 -3.118 1.00 0.00 H new HETATM 0 H62 NAG A 148 -12.995 -2.313 -5.579 1.00 0.00 H new HETATM 0 H61 NAG A 148 -12.043 -0.852 -5.402 1.00 0.00 H new HETATM 0 H5 NAG A 148 -10.958 -3.569 -6.239 1.00 0.00 H new HETATM 0 H4 NAG A 148 -10.704 -2.056 -3.632 1.00 0.00 H new HETATM 0 H3 NAG A 148 -9.543 -4.759 -4.292 1.00 0.00 H new HETATM 0 H2 NAG A 148 -7.966 -2.208 -4.069 1.00 0.00 H new