USER MOD reduce.3.24.130724 H: found=0, std=0, add=581, 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 NoAdj-H: A 48 ASNHD22 : A 48 ASN ND2 : A 148 NAG C1 :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.252 X(o=-0.25,f=-0.064) USER MOD Single : A 1 HIS N :NH3+ -128:sc= 0.0217 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -1.27 K(o=-1.3,f=-6.1!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.344 X(o=-0.34,f=-0.002) USER MOD Single : A 18 GLN : amide:sc= -0.352 K(o=-0.35,f=-1.5) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 139:sc= 0.477! USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 HIS :FLIP no HD1:sc= -6.74! C(o=-8.3!,f=-6.7!) USER MOD Single : A 41 HIS : no HD1:sc= -7.43! C(o=-7.4!,f=-7.4!) USER MOD Single : A 44 GLN : amide:sc= -2.05 K(o=-2,f=-11!) USER MOD Single : A 45 MET CE :methyl 171:sc= -10.4! (180deg=-10.7!) USER MOD Single : A 49 GLN :FLIP amide:sc= 0 F(o=-1.5!,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 ASN :FLIP amide:sc= -1.16 F(o=-7.3!,f=-1.2) USER MOD Single : A 60 THR OG1 : rot -50:sc= 0.961 USER MOD Single : A 61 GLN :FLIP amide:sc= -0.947 F(o=-3.4!,f=-0.95) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 THR OG1 : rot 115:sc= 0.755 USER MOD Single : A 121 NAG O3 : rot 42:sc= 0.802 USER MOD Single : A 121 NAG O4 : rot 180:sc= 0.00672 USER MOD Single : A 121 NAG O6 : rot 180:sc= 0 USER MOD Single : A 148 NAG O3 : rot 62:sc= 0.094 USER MOD Single : A 148 NAG O4 : rot 180:sc= -0.682 USER MOD Single : A 148 NAG O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -0.126 -9.429 26.354 1.00 0.00 N ATOM 2 CA HIS A 1 1.076 -9.932 27.009 1.00 0.00 C ATOM 3 C HIS A 1 2.231 -8.939 26.871 1.00 0.00 C ATOM 4 O HIS A 1 2.707 -8.360 27.840 1.00 0.00 O ATOM 5 CB HIS A 1 1.505 -11.283 26.435 1.00 0.00 C ATOM 6 CG HIS A 1 1.773 -12.294 27.512 1.00 0.00 C ATOM 7 ND1 HIS A 1 2.999 -13.104 27.631 1.00 0.00 N ATOM 8 CD2 HIS A 1 0.957 -12.624 28.528 1.00 0.00 C ATOM 9 CE1 HIS A 1 2.810 -13.863 28.724 1.00 0.00 C ATOM 10 NE2 HIS A 1 1.631 -13.654 29.328 1.00 0.00 N ATOM 0 H1 HIS A 1 -0.925 -9.467 27.019 1.00 0.00 H new ATOM 0 H2 HIS A 1 0.028 -8.445 26.053 1.00 0.00 H new ATOM 0 H3 HIS A 1 -0.340 -10.016 25.522 1.00 0.00 H new ATOM 0 HA HIS A 1 0.832 -10.060 28.064 1.00 0.00 H new ATOM 0 HB2 HIS A 1 0.726 -11.658 25.771 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.402 -11.151 25.830 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -0.020 -12.206 28.721 1.00 0.00 H new ATOM 0 HE1 HIS A 1 3.539 -14.575 29.082 1.00 0.00 H new ATOM 0 HE2 HIS A 1 1.277 -14.114 30.167 1.00 0.00 H new ATOM 20 N MET A 2 2.643 -8.788 25.600 1.00 0.00 N ATOM 21 CA MET A 2 3.288 -7.543 25.230 1.00 0.00 C ATOM 22 C MET A 2 2.227 -6.477 24.948 1.00 0.00 C ATOM 23 O MET A 2 1.058 -6.624 25.281 1.00 0.00 O ATOM 24 CB MET A 2 4.160 -7.768 23.995 1.00 0.00 C ATOM 25 CG MET A 2 5.365 -6.827 23.965 1.00 0.00 C ATOM 26 SD MET A 2 6.172 -6.859 22.356 1.00 0.00 S ATOM 27 CE MET A 2 7.748 -6.145 22.851 1.00 0.00 C ATOM 0 H MET A 2 2.544 -9.479 24.856 1.00 0.00 H new ATOM 0 HA MET A 2 3.919 -7.199 26.050 1.00 0.00 H new ATOM 0 HB2 MET A 2 4.507 -8.801 23.979 1.00 0.00 H new ATOM 0 HB3 MET A 2 3.561 -7.619 23.096 1.00 0.00 H new ATOM 0 HG2 MET A 2 5.043 -5.811 24.194 1.00 0.00 H new ATOM 0 HG3 MET A 2 6.076 -7.117 24.738 1.00 0.00 H new ATOM 0 HE1 MET A 2 8.405 -6.077 21.984 1.00 0.00 H new ATOM 0 HE2 MET A 2 7.583 -5.149 23.261 1.00 0.00 H new ATOM 0 HE3 MET A 2 8.212 -6.777 23.608 1.00 0.00 H new ATOM 37 N GLU A 3 2.721 -5.397 24.315 1.00 0.00 N ATOM 38 CA GLU A 3 1.991 -4.859 23.181 1.00 0.00 C ATOM 39 C GLU A 3 0.500 -4.772 23.514 1.00 0.00 C ATOM 40 O GLU A 3 -0.218 -5.764 23.540 1.00 0.00 O ATOM 41 CB GLU A 3 2.216 -5.741 21.952 1.00 0.00 C ATOM 42 CG GLU A 3 1.321 -6.982 21.960 1.00 0.00 C ATOM 43 CD GLU A 3 1.968 -8.109 21.150 1.00 0.00 C ATOM 44 OE1 GLU A 3 3.167 -8.032 20.886 1.00 0.00 O ATOM 45 OE2 GLU A 3 1.264 -9.051 20.791 1.00 0.00 O ATOM 0 H GLU A 3 3.581 -4.908 24.562 1.00 0.00 H new ATOM 0 HA GLU A 3 2.357 -3.856 22.961 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.022 -5.161 21.050 1.00 0.00 H new ATOM 0 HB3 GLU A 3 3.261 -6.049 21.914 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.154 -7.312 22.985 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.345 -6.738 21.541 1.00 0.00 H new ATOM 52 N PRO A 4 0.081 -3.513 23.774 1.00 0.00 N ATOM 53 CA PRO A 4 -1.173 -2.977 23.268 1.00 0.00 C ATOM 54 C PRO A 4 -1.164 -2.826 21.744 1.00 0.00 C ATOM 55 O PRO A 4 -0.121 -2.680 21.119 1.00 0.00 O ATOM 56 CB PRO A 4 -1.316 -1.599 23.921 1.00 0.00 C ATOM 57 CG PRO A 4 -0.065 -1.368 24.781 1.00 0.00 C ATOM 58 CD PRO A 4 0.826 -2.603 24.626 1.00 0.00 C ATOM 0 HA PRO A 4 -1.999 -3.648 23.503 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.409 -0.822 23.162 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.217 -1.556 24.534 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.463 -0.470 24.459 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -0.338 -1.220 25.826 1.00 0.00 H new ATOM 0 HD2 PRO A 4 1.785 -2.342 24.178 1.00 0.00 H new ATOM 0 HD3 PRO A 4 1.040 -3.057 25.594 1.00 0.00 H new ATOM 66 N VAL A 5 -2.393 -2.869 21.197 1.00 0.00 N ATOM 67 CA VAL A 5 -2.616 -3.757 20.069 1.00 0.00 C ATOM 68 C VAL A 5 -3.851 -3.311 19.276 1.00 0.00 C ATOM 69 O VAL A 5 -4.689 -4.124 18.909 1.00 0.00 O ATOM 70 CB VAL A 5 -2.864 -5.178 20.562 1.00 0.00 C ATOM 71 CG1 VAL A 5 -2.954 -6.155 19.390 1.00 0.00 C ATOM 72 CG2 VAL A 5 -1.807 -5.628 21.569 1.00 0.00 C ATOM 0 H VAL A 5 -3.200 -2.326 21.505 1.00 0.00 H new ATOM 0 HA VAL A 5 -1.730 -3.724 19.435 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.822 -5.176 21.081 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.131 -7.162 19.768 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.775 -5.863 18.736 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.020 -6.137 18.829 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.023 -6.646 21.893 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.823 -5.597 21.102 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.820 -4.962 22.432 1.00 0.00 H new ATOM 82 N ASP A 6 -3.902 -1.980 19.066 1.00 0.00 N ATOM 83 CA ASP A 6 -4.181 -1.425 17.748 1.00 0.00 C ATOM 84 C ASP A 6 -5.512 -1.908 17.150 1.00 0.00 C ATOM 85 O ASP A 6 -5.954 -3.035 17.330 1.00 0.00 O ATOM 86 CB ASP A 6 -3.006 -1.681 16.802 1.00 0.00 C ATOM 87 CG ASP A 6 -3.199 -2.960 15.978 1.00 0.00 C ATOM 88 OD1 ASP A 6 -4.142 -3.027 15.190 1.00 0.00 O ATOM 89 OD2 ASP A 6 -2.399 -3.881 16.135 1.00 0.00 O ATOM 0 H ASP A 6 -3.753 -1.282 19.795 1.00 0.00 H new ATOM 0 HA ASP A 6 -4.298 -0.349 17.876 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.890 -0.831 16.130 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.085 -1.758 17.380 1.00 0.00 H new ATOM 94 N PRO A 7 -6.126 -0.962 16.405 1.00 0.00 N ATOM 95 CA PRO A 7 -5.974 -0.869 14.960 1.00 0.00 C ATOM 96 C PRO A 7 -4.594 -0.357 14.539 1.00 0.00 C ATOM 97 O PRO A 7 -3.815 -1.040 13.885 1.00 0.00 O ATOM 98 CB PRO A 7 -7.023 0.153 14.512 1.00 0.00 C ATOM 99 CG PRO A 7 -7.700 0.701 15.777 1.00 0.00 C ATOM 100 CD PRO A 7 -7.062 -0.008 16.975 1.00 0.00 C ATOM 0 HA PRO A 7 -6.092 -1.856 14.513 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.556 0.959 13.947 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.757 -0.313 13.855 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.562 1.780 15.850 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.774 0.518 15.749 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.552 0.702 17.626 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.816 -0.511 17.581 1.00 0.00 H new ATOM 108 N CYS A 8 -4.361 0.900 14.951 1.00 0.00 N ATOM 109 CA CYS A 8 -3.205 1.596 14.419 1.00 0.00 C ATOM 110 C CYS A 8 -1.965 1.297 15.264 1.00 0.00 C ATOM 111 O CYS A 8 -0.896 0.995 14.751 1.00 0.00 O ATOM 112 CB CYS A 8 -3.482 3.096 14.395 1.00 0.00 C ATOM 113 SG CYS A 8 -2.078 4.069 13.799 1.00 0.00 S ATOM 0 H CYS A 8 -4.931 1.423 15.616 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.016 1.250 13.403 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.346 3.289 13.759 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.745 3.427 15.400 1.00 0.00 H new ATOM 118 N PHE A 9 -2.215 1.399 16.582 1.00 0.00 N ATOM 119 CA PHE A 9 -1.211 1.302 17.626 1.00 0.00 C ATOM 120 C PHE A 9 0.097 0.615 17.175 1.00 0.00 C ATOM 121 O PHE A 9 0.810 1.069 16.288 1.00 0.00 O ATOM 122 CB PHE A 9 -1.906 0.632 18.815 1.00 0.00 C ATOM 123 CG PHE A 9 -1.334 1.113 20.114 1.00 0.00 C ATOM 124 CD1 PHE A 9 -1.736 2.379 20.669 1.00 0.00 C ATOM 125 CD2 PHE A 9 -0.362 0.310 20.809 1.00 0.00 C ATOM 126 CE1 PHE A 9 -1.162 2.845 21.903 1.00 0.00 C ATOM 127 CE2 PHE A 9 0.215 0.772 22.043 1.00 0.00 C ATOM 128 CZ PHE A 9 -0.186 2.041 22.590 1.00 0.00 C ATOM 0 H PHE A 9 -3.154 1.556 16.948 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.849 2.290 17.911 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.974 0.845 18.783 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.795 -0.450 18.743 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.472 2.981 20.157 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.064 -0.645 20.401 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.463 3.797 22.314 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.947 0.168 22.558 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.246 2.390 23.516 1.00 0.00 H new ATOM 138 N ARG A 10 0.379 -0.476 17.902 1.00 0.00 N ATOM 139 CA ARG A 10 1.158 -1.607 17.431 1.00 0.00 C ATOM 140 C ARG A 10 1.521 -1.498 15.958 1.00 0.00 C ATOM 141 O ARG A 10 2.668 -1.556 15.531 1.00 0.00 O ATOM 142 CB ARG A 10 0.384 -2.890 17.720 1.00 0.00 C ATOM 143 CG ARG A 10 1.214 -3.843 18.573 1.00 0.00 C ATOM 144 CD ARG A 10 1.278 -5.251 17.982 1.00 0.00 C ATOM 145 NE ARG A 10 2.362 -5.996 18.592 1.00 0.00 N ATOM 146 CZ ARG A 10 3.620 -5.752 18.182 1.00 0.00 C ATOM 147 NH1 ARG A 10 3.881 -4.691 17.422 1.00 0.00 N ATOM 148 NH2 ARG A 10 4.605 -6.571 18.537 1.00 0.00 N ATOM 0 H ARG A 10 0.056 -0.589 18.863 1.00 0.00 H new ATOM 0 HA ARG A 10 2.107 -1.619 17.967 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.546 -2.651 18.235 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.114 -3.376 16.782 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.225 -3.448 18.674 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.789 -3.892 19.576 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.332 -5.767 18.148 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.426 -5.195 16.904 1.00 0.00 H new ATOM 0 HE ARG A 10 2.175 -6.690 19.316 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.127 -4.061 17.149 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.835 -4.508 17.112 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.407 -7.384 19.120 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.559 -6.386 18.226 1.00 0.00 H new ATOM 162 N ALA A 11 0.408 -1.341 15.252 1.00 0.00 N ATOM 163 CA ALA A 11 0.325 -1.695 13.845 1.00 0.00 C ATOM 164 C ALA A 11 1.620 -1.311 13.120 1.00 0.00 C ATOM 165 O ALA A 11 2.353 -0.419 13.530 1.00 0.00 O ATOM 166 CB ALA A 11 -0.862 -0.979 13.203 1.00 0.00 C ATOM 0 H ALA A 11 -0.458 -0.966 15.639 1.00 0.00 H new ATOM 0 HA ALA A 11 0.185 -2.773 13.761 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.921 -1.247 12.148 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.782 -1.278 13.705 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.731 0.099 13.297 1.00 0.00 H new ATOM 172 N ASN A 12 1.838 -2.044 12.012 1.00 0.00 N ATOM 173 CA ASN A 12 3.007 -1.744 11.201 1.00 0.00 C ATOM 174 C ASN A 12 2.586 -1.205 9.830 1.00 0.00 C ATOM 175 O ASN A 12 3.165 -1.541 8.804 1.00 0.00 O ATOM 176 CB ASN A 12 3.854 -3.004 11.010 1.00 0.00 C ATOM 177 CG ASN A 12 2.961 -4.205 10.690 1.00 0.00 C ATOM 178 OD1 ASN A 12 2.068 -4.144 9.854 1.00 0.00 O ATOM 179 ND2 ASN A 12 3.268 -5.295 11.417 1.00 0.00 N ATOM 0 H ASN A 12 1.248 -2.807 11.679 1.00 0.00 H new ATOM 0 HA ASN A 12 3.595 -0.985 11.718 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.570 -2.850 10.202 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.431 -3.202 11.913 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.739 -6.158 11.291 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.030 -5.258 12.094 1.00 0.00 H new ATOM 186 N CYS A 13 1.547 -0.350 9.880 1.00 0.00 N ATOM 187 CA CYS A 13 1.090 0.293 8.663 1.00 0.00 C ATOM 188 C CYS A 13 2.271 0.651 7.764 1.00 0.00 C ATOM 189 O CYS A 13 3.017 1.597 7.988 1.00 0.00 O ATOM 190 CB CYS A 13 0.251 1.529 8.992 1.00 0.00 C ATOM 191 SG CYS A 13 -1.317 1.097 9.788 1.00 0.00 S ATOM 0 H CYS A 13 1.032 -0.103 10.725 1.00 0.00 H new ATOM 0 HA CYS A 13 0.458 -0.408 8.118 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.820 2.189 9.647 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.051 2.085 8.076 1.00 0.00 H new ATOM 196 N GLU A 14 2.370 -0.208 6.738 1.00 0.00 N ATOM 197 CA GLU A 14 3.051 0.184 5.514 1.00 0.00 C ATOM 198 C GLU A 14 2.868 1.683 5.236 1.00 0.00 C ATOM 199 O GLU A 14 3.785 2.481 5.387 1.00 0.00 O ATOM 200 CB GLU A 14 2.561 -0.657 4.338 1.00 0.00 C ATOM 201 CG GLU A 14 3.245 -0.249 3.033 1.00 0.00 C ATOM 202 CD GLU A 14 2.521 0.951 2.418 1.00 0.00 C ATOM 203 OE1 GLU A 14 1.291 0.970 2.443 1.00 0.00 O ATOM 204 OE2 GLU A 14 3.194 1.853 1.921 1.00 0.00 O ATOM 0 H GLU A 14 1.994 -1.156 6.738 1.00 0.00 H new ATOM 0 HA GLU A 14 4.118 0.001 5.643 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.755 -1.711 4.537 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.482 -0.545 4.234 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.288 0.003 3.223 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.241 -1.085 2.333 1.00 0.00 H new ATOM 211 N TYR A 15 1.628 2.003 4.824 1.00 0.00 N ATOM 212 CA TYR A 15 1.186 3.379 4.960 1.00 0.00 C ATOM 213 C TYR A 15 0.883 3.670 6.436 1.00 0.00 C ATOM 214 O TYR A 15 1.661 3.361 7.330 1.00 0.00 O ATOM 215 CB TYR A 15 -0.021 3.607 4.038 1.00 0.00 C ATOM 216 CG TYR A 15 -0.103 5.020 3.539 1.00 0.00 C ATOM 217 CD1 TYR A 15 0.690 5.426 2.407 1.00 0.00 C ATOM 218 CD2 TYR A 15 -0.987 5.973 4.162 1.00 0.00 C ATOM 219 CE1 TYR A 15 0.587 6.764 1.888 1.00 0.00 C ATOM 220 CE2 TYR A 15 -1.092 7.312 3.646 1.00 0.00 C ATOM 221 CZ TYR A 15 -0.302 7.708 2.511 1.00 0.00 C ATOM 222 OH TYR A 15 -0.397 8.994 2.018 1.00 0.00 O ATOM 0 H TYR A 15 0.953 1.356 4.416 1.00 0.00 H new ATOM 0 HA TYR A 15 1.964 4.078 4.653 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.042 2.928 3.188 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.937 3.361 4.576 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.366 4.722 1.945 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.573 5.680 5.020 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.176 7.059 1.032 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.763 8.019 4.110 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.043 9.502 2.552 1.00 0.00 H new ATOM 232 N GLN A 16 -0.290 4.289 6.619 1.00 0.00 N ATOM 233 CA GLN A 16 -0.782 4.463 7.973 1.00 0.00 C ATOM 234 C GLN A 16 -1.983 3.542 8.230 1.00 0.00 C ATOM 235 O GLN A 16 -2.066 2.434 7.719 1.00 0.00 O ATOM 236 CB GLN A 16 -1.143 5.928 8.224 1.00 0.00 C ATOM 237 CG GLN A 16 -0.949 6.287 9.697 1.00 0.00 C ATOM 238 CD GLN A 16 -1.575 7.652 9.992 1.00 0.00 C ATOM 239 OE1 GLN A 16 -0.898 8.612 10.339 1.00 0.00 O ATOM 240 NE2 GLN A 16 -2.910 7.665 9.828 1.00 0.00 N ATOM 0 H GLN A 16 -0.886 4.659 5.879 1.00 0.00 H new ATOM 0 HA GLN A 16 0.007 4.187 8.672 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.521 6.573 7.602 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.178 6.108 7.934 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -1.405 5.525 10.328 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.114 6.306 9.938 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.396 6.817 9.536 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.436 8.523 9.996 1.00 0.00 H new ATOM 249 N CYS A 17 -2.887 4.084 9.065 1.00 0.00 N ATOM 250 CA CYS A 17 -3.784 3.207 9.797 1.00 0.00 C ATOM 251 C CYS A 17 -5.229 3.407 9.331 1.00 0.00 C ATOM 252 O CYS A 17 -5.832 4.455 9.530 1.00 0.00 O ATOM 253 CB CYS A 17 -3.664 3.502 11.290 1.00 0.00 C ATOM 254 SG CYS A 17 -1.939 3.524 11.840 1.00 0.00 S ATOM 0 H CYS A 17 -3.006 5.082 9.238 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.507 2.170 9.607 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.126 4.465 11.508 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.215 2.749 11.854 1.00 0.00 H new ATOM 259 N GLN A 18 -5.736 2.332 8.702 1.00 0.00 N ATOM 260 CA GLN A 18 -7.127 1.988 8.934 1.00 0.00 C ATOM 261 C GLN A 18 -7.220 0.871 9.972 1.00 0.00 C ATOM 262 O GLN A 18 -6.495 -0.113 9.926 1.00 0.00 O ATOM 263 CB GLN A 18 -7.752 1.523 7.623 1.00 0.00 C ATOM 264 CG GLN A 18 -9.164 2.083 7.448 1.00 0.00 C ATOM 265 CD GLN A 18 -9.187 3.100 6.306 1.00 0.00 C ATOM 266 OE1 GLN A 18 -9.983 3.014 5.378 1.00 0.00 O ATOM 267 NE2 GLN A 18 -8.262 4.066 6.447 1.00 0.00 N ATOM 0 H GLN A 18 -5.226 1.722 8.064 1.00 0.00 H new ATOM 0 HA GLN A 18 -7.661 2.863 9.306 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -7.127 1.840 6.788 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -7.786 0.434 7.601 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.862 1.272 7.238 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -9.494 2.556 8.373 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.638 4.061 7.254 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -8.185 4.804 5.747 1.00 0.00 H new ATOM 276 N PRO A 19 -8.153 1.093 10.921 1.00 0.00 N ATOM 277 CA PRO A 19 -9.206 0.139 11.251 1.00 0.00 C ATOM 278 C PRO A 19 -10.267 -0.022 10.152 1.00 0.00 C ATOM 279 O PRO A 19 -11.189 0.775 10.019 1.00 0.00 O ATOM 280 CB PRO A 19 -9.855 0.685 12.523 1.00 0.00 C ATOM 281 CG PRO A 19 -9.090 1.957 12.912 1.00 0.00 C ATOM 282 CD PRO A 19 -8.100 2.256 11.787 1.00 0.00 C ATOM 0 HA PRO A 19 -8.775 -0.855 11.371 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.909 0.906 12.353 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -9.810 -0.052 13.325 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.778 2.791 13.050 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.566 1.816 13.857 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -8.377 3.162 11.248 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -7.094 2.412 12.177 1.00 0.00 H new ATOM 290 N LEU A 20 -10.064 -1.110 9.383 1.00 0.00 N ATOM 291 CA LEU A 20 -11.129 -1.975 8.927 1.00 0.00 C ATOM 292 C LEU A 20 -11.829 -2.681 10.082 1.00 0.00 C ATOM 293 O LEU A 20 -11.960 -3.892 10.167 1.00 0.00 O ATOM 294 CB LEU A 20 -10.683 -3.078 7.995 1.00 0.00 C ATOM 295 CG LEU A 20 -11.954 -3.615 7.345 1.00 0.00 C ATOM 296 CD1 LEU A 20 -12.198 -2.975 5.979 1.00 0.00 C ATOM 297 CD2 LEU A 20 -11.954 -5.141 7.248 1.00 0.00 C ATOM 0 H LEU A 20 -9.139 -1.402 9.067 1.00 0.00 H new ATOM 0 HA LEU A 20 -11.790 -1.288 8.399 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.990 -2.698 7.244 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.161 -3.864 8.541 1.00 0.00 H new ATOM 0 HG LEU A 20 -12.781 -3.336 7.997 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.112 -3.381 5.545 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -12.300 -1.896 6.096 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -11.357 -3.191 5.321 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.879 -5.476 6.779 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.104 -5.467 6.649 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -11.879 -5.569 8.248 1.00 0.00 H new ATOM 309 N ASN A 21 -12.315 -1.745 10.863 1.00 0.00 N ATOM 310 CA ASN A 21 -13.093 -1.903 12.085 1.00 0.00 C ATOM 311 C ASN A 21 -13.909 -3.204 12.081 1.00 0.00 C ATOM 312 O ASN A 21 -14.084 -3.865 11.066 1.00 0.00 O ATOM 313 CB ASN A 21 -14.053 -0.720 12.214 1.00 0.00 C ATOM 314 CG ASN A 21 -15.023 -0.718 11.030 1.00 0.00 C ATOM 315 OD1 ASN A 21 -15.465 -1.757 10.555 1.00 0.00 O ATOM 316 ND2 ASN A 21 -15.318 0.519 10.592 1.00 0.00 N ATOM 0 H ASN A 21 -12.166 -0.760 10.645 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.399 -1.942 12.925 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -14.606 -0.787 13.151 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.493 0.215 12.241 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -14.904 1.333 11.046 1.00 0.00 H new ATOM 322 N GLN A 22 -14.423 -3.503 13.290 1.00 0.00 N ATOM 323 CA GLN A 22 -13.830 -4.548 14.108 1.00 0.00 C ATOM 324 C GLN A 22 -12.782 -3.931 15.044 1.00 0.00 C ATOM 325 O GLN A 22 -13.102 -3.077 15.861 1.00 0.00 O ATOM 326 CB GLN A 22 -13.262 -5.674 13.240 1.00 0.00 C ATOM 327 CG GLN A 22 -14.361 -6.605 12.724 1.00 0.00 C ATOM 328 CD GLN A 22 -13.838 -8.042 12.665 1.00 0.00 C ATOM 329 OE1 GLN A 22 -14.260 -8.915 13.413 1.00 0.00 O ATOM 330 NE2 GLN A 22 -12.893 -8.219 11.725 1.00 0.00 N ATOM 0 H GLN A 22 -15.231 -3.039 13.705 1.00 0.00 H new ATOM 0 HA GLN A 22 -14.600 -5.008 14.728 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -12.723 -5.245 12.395 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -12.540 -6.250 13.819 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -15.232 -6.552 13.377 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -14.686 -6.286 11.734 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -12.599 -7.434 11.143 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -12.470 -9.138 11.594 1.00 0.00 H new ATOM 339 N THR A 23 -11.524 -4.395 14.897 1.00 0.00 N ATOM 340 CA THR A 23 -10.874 -4.204 13.615 1.00 0.00 C ATOM 341 C THR A 23 -10.417 -5.534 13.013 1.00 0.00 C ATOM 342 O THR A 23 -10.053 -6.485 13.695 1.00 0.00 O ATOM 343 CB THR A 23 -9.674 -3.278 13.785 1.00 0.00 C ATOM 344 OG1 THR A 23 -8.606 -3.988 14.357 1.00 0.00 O ATOM 345 CG2 THR A 23 -10.013 -2.073 14.664 1.00 0.00 C ATOM 0 H THR A 23 -10.977 -4.875 15.612 1.00 0.00 H new ATOM 0 HA THR A 23 -11.597 -3.757 12.932 1.00 0.00 H new ATOM 0 HB THR A 23 -9.393 -2.910 12.798 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.768 -3.726 13.921 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.134 -1.436 14.763 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.823 -1.505 14.206 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.324 -2.418 15.650 1.00 0.00 H new ATOM 353 N SER A 24 -10.477 -5.498 11.674 1.00 0.00 N ATOM 354 CA SER A 24 -9.472 -6.119 10.825 1.00 0.00 C ATOM 355 C SER A 24 -8.154 -5.325 10.775 1.00 0.00 C ATOM 356 O SER A 24 -7.055 -5.860 10.705 1.00 0.00 O ATOM 357 CB SER A 24 -10.083 -6.277 9.437 1.00 0.00 C ATOM 358 OG SER A 24 -10.063 -7.617 9.016 1.00 0.00 O ATOM 0 H SER A 24 -11.226 -5.036 11.158 1.00 0.00 H new ATOM 0 HA SER A 24 -9.200 -7.089 11.240 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.110 -5.913 9.447 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.534 -5.662 8.724 1.00 0.00 H new ATOM 0 HG SER A 24 -10.463 -7.686 8.124 1.00 0.00 H new ATOM 364 N TYR A 25 -8.403 -4.015 10.823 1.00 0.00 N ATOM 365 CA TYR A 25 -7.465 -2.944 10.543 1.00 0.00 C ATOM 366 C TYR A 25 -6.454 -3.311 9.460 1.00 0.00 C ATOM 367 O TYR A 25 -5.830 -4.364 9.433 1.00 0.00 O ATOM 368 CB TYR A 25 -6.766 -2.419 11.796 1.00 0.00 C ATOM 369 CG TYR A 25 -5.734 -3.381 12.306 1.00 0.00 C ATOM 370 CD1 TYR A 25 -6.139 -4.623 12.912 1.00 0.00 C ATOM 371 CD2 TYR A 25 -4.329 -3.072 12.198 1.00 0.00 C ATOM 372 CE1 TYR A 25 -5.155 -5.546 13.409 1.00 0.00 C ATOM 373 CE2 TYR A 25 -3.342 -3.993 12.694 1.00 0.00 C ATOM 374 CZ TYR A 25 -3.755 -5.231 13.300 1.00 0.00 C ATOM 375 OH TYR A 25 -2.810 -6.115 13.776 1.00 0.00 O ATOM 0 H TYR A 25 -9.325 -3.659 11.075 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.073 -2.128 10.153 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -6.292 -1.463 11.574 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.506 -2.235 12.574 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.189 -4.863 12.994 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.017 -2.144 11.742 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.466 -6.475 13.864 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.292 -3.756 12.612 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.914 -5.749 13.623 1.00 0.00 H new ATOM 385 N LEU A 26 -6.367 -2.303 8.583 1.00 0.00 N ATOM 386 CA LEU A 26 -6.131 -2.586 7.172 1.00 0.00 C ATOM 387 C LEU A 26 -4.800 -2.012 6.629 1.00 0.00 C ATOM 388 O LEU A 26 -4.259 -2.461 5.627 1.00 0.00 O ATOM 389 CB LEU A 26 -7.342 -2.069 6.392 1.00 0.00 C ATOM 390 CG LEU A 26 -7.053 -0.769 5.642 1.00 0.00 C ATOM 391 CD1 LEU A 26 -6.320 -1.049 4.333 1.00 0.00 C ATOM 392 CD2 LEU A 26 -8.350 -0.007 5.367 1.00 0.00 C ATOM 0 H LEU A 26 -6.454 -1.315 8.820 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.020 -3.663 7.044 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.662 -2.830 5.680 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.171 -1.909 7.081 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.412 -0.152 6.272 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.125 -0.109 3.817 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.375 -1.549 4.545 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.936 -1.689 3.701 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.124 0.916 4.832 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.013 -0.624 4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.839 0.232 6.311 1.00 0.00 H new ATOM 404 N CYS A 27 -4.320 -1.025 7.398 1.00 0.00 N ATOM 405 CA CYS A 27 -3.229 -0.130 7.075 1.00 0.00 C ATOM 406 C CYS A 27 -3.210 0.275 5.596 1.00 0.00 C ATOM 407 O CYS A 27 -3.410 -0.525 4.691 1.00 0.00 O ATOM 408 CB CYS A 27 -1.921 -0.801 7.463 1.00 0.00 C ATOM 409 SG CYS A 27 -1.622 -0.849 9.252 1.00 0.00 S ATOM 0 H CYS A 27 -4.716 -0.828 8.317 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.367 0.793 7.639 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.918 -1.820 7.077 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.097 -0.275 6.981 1.00 0.00 H new ATOM 414 N VAL A 28 -2.926 1.579 5.427 1.00 0.00 N ATOM 415 CA VAL A 28 -3.572 2.310 4.355 1.00 0.00 C ATOM 416 C VAL A 28 -2.696 2.196 3.105 1.00 0.00 C ATOM 417 O VAL A 28 -1.602 1.646 3.136 1.00 0.00 O ATOM 418 CB VAL A 28 -3.781 3.791 4.715 1.00 0.00 C ATOM 419 CG1 VAL A 28 -4.985 4.364 3.964 1.00 0.00 C ATOM 420 CG2 VAL A 28 -3.946 4.069 6.214 1.00 0.00 C ATOM 0 H VAL A 28 -2.278 2.119 6.001 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.558 1.881 4.179 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.859 4.285 4.408 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -5.116 5.412 4.232 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -4.816 4.283 2.890 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -5.881 3.806 4.234 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.088 5.138 6.372 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.814 3.528 6.591 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.054 3.739 6.746 1.00 0.00 H new ATOM 430 N CYS A 29 -3.260 2.729 2.007 1.00 0.00 N ATOM 431 CA CYS A 29 -2.685 2.357 0.725 1.00 0.00 C ATOM 432 C CYS A 29 -2.201 3.564 -0.060 1.00 0.00 C ATOM 433 O CYS A 29 -1.081 3.660 -0.547 1.00 0.00 O ATOM 434 CB CYS A 29 -3.759 1.618 -0.061 1.00 0.00 C ATOM 435 SG CYS A 29 -4.004 -0.092 0.498 1.00 0.00 S ATOM 0 H CYS A 29 -4.053 3.370 1.984 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.812 1.727 0.894 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.701 2.160 0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.489 1.613 -1.117 1.00 0.00 H new ATOM 440 N ALA A 30 -3.178 4.458 -0.114 1.00 0.00 N ATOM 441 CA ALA A 30 -2.939 5.762 -0.700 1.00 0.00 C ATOM 442 C ALA A 30 -2.500 5.585 -2.157 1.00 0.00 C ATOM 443 O ALA A 30 -1.320 5.521 -2.480 1.00 0.00 O ATOM 444 CB ALA A 30 -1.879 6.517 0.103 1.00 0.00 C ATOM 0 H ALA A 30 -4.125 4.306 0.234 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.857 6.349 -0.676 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.709 7.495 -0.348 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.223 6.645 1.129 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.948 5.950 0.101 1.00 0.00 H new ATOM 450 N GLU A 31 -3.552 5.512 -2.996 1.00 0.00 N ATOM 451 CA GLU A 31 -3.643 4.475 -3.996 1.00 0.00 C ATOM 452 C GLU A 31 -2.410 4.445 -4.902 1.00 0.00 C ATOM 453 O GLU A 31 -1.485 5.238 -4.777 1.00 0.00 O ATOM 454 CB GLU A 31 -4.895 4.778 -4.813 1.00 0.00 C ATOM 455 CG GLU A 31 -5.750 3.532 -4.993 1.00 0.00 C ATOM 456 CD GLU A 31 -6.765 3.428 -3.853 1.00 0.00 C ATOM 457 OE1 GLU A 31 -7.249 4.465 -3.402 1.00 0.00 O ATOM 458 OE2 GLU A 31 -7.059 2.311 -3.429 1.00 0.00 O ATOM 0 H GLU A 31 -4.337 6.163 -2.987 1.00 0.00 H new ATOM 0 HA GLU A 31 -3.695 3.495 -3.521 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.478 5.553 -4.316 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.609 5.170 -5.789 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.269 3.572 -5.951 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -5.117 2.645 -5.010 1.00 0.00 H new ATOM 465 N GLY A 32 -2.479 3.472 -5.829 1.00 0.00 N ATOM 466 CA GLY A 32 -1.254 2.826 -6.274 1.00 0.00 C ATOM 467 C GLY A 32 -0.865 1.621 -5.396 1.00 0.00 C ATOM 468 O GLY A 32 0.295 1.231 -5.337 1.00 0.00 O ATOM 0 H GLY A 32 -3.338 3.134 -6.263 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.377 2.495 -7.305 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.442 3.553 -6.267 1.00 0.00 H new ATOM 472 N PHE A 33 -1.887 1.053 -4.727 1.00 0.00 N ATOM 473 CA PHE A 33 -1.604 0.373 -3.478 1.00 0.00 C ATOM 474 C PHE A 33 -2.804 -0.498 -3.101 1.00 0.00 C ATOM 475 O PHE A 33 -3.723 -0.072 -2.413 1.00 0.00 O ATOM 476 CB PHE A 33 -1.335 1.407 -2.383 1.00 0.00 C ATOM 477 CG PHE A 33 0.061 1.957 -2.455 1.00 0.00 C ATOM 478 CD1 PHE A 33 1.145 1.299 -1.772 1.00 0.00 C ATOM 479 CD2 PHE A 33 0.325 3.156 -3.205 1.00 0.00 C ATOM 480 CE1 PHE A 33 2.478 1.839 -1.831 1.00 0.00 C ATOM 481 CE2 PHE A 33 1.655 3.701 -3.267 1.00 0.00 C ATOM 482 CZ PHE A 33 2.732 3.041 -2.579 1.00 0.00 C ATOM 0 H PHE A 33 -2.863 1.056 -5.022 1.00 0.00 H new ATOM 0 HA PHE A 33 -0.722 -0.258 -3.589 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.051 2.224 -2.473 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.494 0.950 -1.406 1.00 0.00 H new ATOM 0 HD1 PHE A 33 0.957 0.395 -1.212 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -0.482 3.651 -3.726 1.00 0.00 H new ATOM 0 HE1 PHE A 33 3.286 1.342 -1.314 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.844 4.604 -3.829 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.731 3.448 -2.624 1.00 0.00 H new ATOM 492 N ALA A 34 -2.734 -1.744 -3.602 1.00 0.00 N ATOM 493 CA ALA A 34 -3.900 -2.588 -3.414 1.00 0.00 C ATOM 494 C ALA A 34 -3.536 -4.063 -3.505 1.00 0.00 C ATOM 495 O ALA A 34 -3.437 -4.652 -4.573 1.00 0.00 O ATOM 496 CB ALA A 34 -4.987 -2.264 -4.434 1.00 0.00 C ATOM 0 H ALA A 34 -1.944 -2.155 -4.100 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.284 -2.384 -2.415 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.847 -2.912 -4.267 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.291 -1.223 -4.324 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.601 -2.425 -5.441 1.00 0.00 H new ATOM 502 N PRO A 35 -3.373 -4.611 -2.286 1.00 0.00 N ATOM 503 CA PRO A 35 -2.073 -4.764 -1.663 1.00 0.00 C ATOM 504 C PRO A 35 -1.250 -5.928 -2.206 1.00 0.00 C ATOM 505 O PRO A 35 -1.764 -6.936 -2.677 1.00 0.00 O ATOM 506 CB PRO A 35 -2.366 -5.021 -0.189 1.00 0.00 C ATOM 507 CG PRO A 35 -3.878 -5.246 -0.051 1.00 0.00 C ATOM 508 CD PRO A 35 -4.498 -4.891 -1.409 1.00 0.00 C ATOM 0 HA PRO A 35 -1.479 -3.871 -1.859 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -1.815 -5.892 0.165 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.048 -4.174 0.418 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -4.093 -6.281 0.215 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -4.292 -4.621 0.740 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -5.100 -5.714 -1.793 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -5.156 -4.026 -1.326 1.00 0.00 H new ATOM 516 N ILE A 36 0.073 -5.701 -2.091 1.00 0.00 N ATOM 517 CA ILE A 36 1.003 -6.770 -1.739 1.00 0.00 C ATOM 518 C ILE A 36 0.276 -7.976 -1.104 1.00 0.00 C ATOM 519 O ILE A 36 -0.640 -7.815 -0.308 1.00 0.00 O ATOM 520 CB ILE A 36 2.084 -6.206 -0.813 1.00 0.00 C ATOM 521 CG1 ILE A 36 3.067 -7.291 -0.370 1.00 0.00 C ATOM 522 CG2 ILE A 36 1.471 -5.460 0.373 1.00 0.00 C ATOM 523 CD1 ILE A 36 3.196 -7.376 1.142 1.00 0.00 C ATOM 0 H ILE A 36 0.511 -4.791 -2.237 1.00 0.00 H new ATOM 0 HA ILE A 36 1.474 -7.145 -2.648 1.00 0.00 H new ATOM 0 HB ILE A 36 2.659 -5.476 -1.383 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.739 -8.255 -0.758 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.046 -7.089 -0.804 1.00 0.00 H new ATOM 0 HG21 ILE A 36 2.266 -5.073 1.010 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.863 -4.632 0.007 1.00 0.00 H new ATOM 0 HG23 ILE A 36 0.846 -6.143 0.948 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.905 -8.161 1.403 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.552 -6.422 1.531 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.224 -7.606 1.578 1.00 0.00 H new ATOM 535 N PRO A 37 0.722 -9.194 -1.508 1.00 0.00 N ATOM 536 CA PRO A 37 0.352 -10.434 -0.837 1.00 0.00 C ATOM 537 C PRO A 37 0.185 -10.402 0.689 1.00 0.00 C ATOM 538 O PRO A 37 -0.048 -9.371 1.307 1.00 0.00 O ATOM 539 CB PRO A 37 1.487 -11.387 -1.211 1.00 0.00 C ATOM 540 CG PRO A 37 2.084 -10.857 -2.520 1.00 0.00 C ATOM 541 CD PRO A 37 1.619 -9.404 -2.644 1.00 0.00 C ATOM 0 HA PRO A 37 -0.650 -10.714 -1.163 1.00 0.00 H new ATOM 0 HB2 PRO A 37 2.242 -11.419 -0.425 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.115 -12.404 -1.338 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.172 -10.917 -2.504 1.00 0.00 H new ATOM 0 HG3 PRO A 37 1.744 -11.448 -3.370 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.463 -8.716 -2.612 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.104 -9.234 -3.590 1.00 0.00 H new ATOM 549 N HIS A 38 0.335 -11.631 1.229 1.00 0.00 N ATOM 550 CA HIS A 38 -0.122 -11.976 2.564 1.00 0.00 C ATOM 551 C HIS A 38 -0.757 -10.803 3.312 1.00 0.00 C ATOM 552 O HIS A 38 -1.877 -10.379 3.057 1.00 0.00 O ATOM 553 CB HIS A 38 0.975 -12.721 3.343 1.00 0.00 C ATOM 554 CG HIS A 38 2.295 -12.002 3.450 1.00 0.00 C ATOM 555 ND1 HIS A 38 2.704 -10.906 2.786 1.00 0.00 N flip ATOM 556 CD2 HIS A 38 3.401 -12.381 4.342 1.00 0.00 C flip ATOM 557 CE1 HIS A 38 4.059 -10.544 3.227 1.00 0.00 C flip ATOM 558 NE2 HIS A 38 4.367 -11.466 4.150 1.00 0.00 N flip ATOM 0 H HIS A 38 0.781 -12.405 0.737 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.949 -12.678 2.461 1.00 0.00 H new ATOM 0 HB2 HIS A 38 0.608 -12.923 4.349 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.144 -13.686 2.865 1.00 0.00 H new ATOM 0 HD2 HIS A 38 3.431 -13.225 5.016 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.669 -9.721 2.885 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.251 -11.473 4.659 1.00 0.00 H new ATOM 566 N GLU A 39 0.067 -10.346 4.250 1.00 0.00 N ATOM 567 CA GLU A 39 -0.366 -10.078 5.612 1.00 0.00 C ATOM 568 C GLU A 39 -0.953 -8.686 5.695 1.00 0.00 C ATOM 569 O GLU A 39 -0.254 -7.751 5.362 1.00 0.00 O ATOM 570 CB GLU A 39 0.859 -9.916 6.494 1.00 0.00 C ATOM 571 CG GLU A 39 1.824 -11.091 6.441 1.00 0.00 C ATOM 572 CD GLU A 39 2.016 -11.702 7.831 1.00 0.00 C ATOM 573 OE1 GLU A 39 1.178 -12.503 8.241 1.00 0.00 O ATOM 574 OE2 GLU A 39 3.002 -11.369 8.487 1.00 0.00 O ATOM 0 H GLU A 39 1.054 -10.152 4.084 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.048 -10.879 5.898 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.389 -9.011 6.198 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.535 -9.773 7.525 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.444 -11.848 5.756 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.786 -10.760 6.049 1.00 0.00 H new ATOM 581 N PRO A 40 -2.203 -8.566 6.195 1.00 0.00 N ATOM 582 CA PRO A 40 -2.936 -7.297 6.205 1.00 0.00 C ATOM 583 C PRO A 40 -2.213 -6.106 6.896 1.00 0.00 C ATOM 584 O PRO A 40 -2.575 -5.715 7.999 1.00 0.00 O ATOM 585 CB PRO A 40 -4.230 -7.604 6.967 1.00 0.00 C ATOM 586 CG PRO A 40 -4.231 -9.101 7.304 1.00 0.00 C ATOM 587 CD PRO A 40 -2.910 -9.682 6.797 1.00 0.00 C ATOM 0 HA PRO A 40 -3.069 -6.966 5.175 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.288 -7.007 7.877 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.100 -7.348 6.362 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.330 -9.253 8.379 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -5.077 -9.601 6.832 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.334 -10.118 7.613 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.083 -10.475 6.070 1.00 0.00 H new ATOM 595 N HIS A 41 -1.186 -5.551 6.207 1.00 0.00 N ATOM 596 CA HIS A 41 -0.613 -4.292 6.689 1.00 0.00 C ATOM 597 C HIS A 41 -0.173 -3.311 5.582 1.00 0.00 C ATOM 598 O HIS A 41 0.680 -2.458 5.792 1.00 0.00 O ATOM 599 CB HIS A 41 0.689 -4.576 7.410 1.00 0.00 C ATOM 600 CG HIS A 41 1.626 -5.334 6.511 1.00 0.00 C ATOM 601 ND1 HIS A 41 1.801 -6.787 6.469 1.00 0.00 N ATOM 602 CD2 HIS A 41 2.418 -4.824 5.555 1.00 0.00 C ATOM 603 CE1 HIS A 41 2.505 -7.051 5.353 1.00 0.00 C ATOM 604 NE2 HIS A 41 2.992 -5.935 4.779 1.00 0.00 N ATOM 0 H HIS A 41 -0.763 -5.937 5.363 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.410 -3.857 7.292 1.00 0.00 H new ATOM 0 HB2 HIS A 41 1.151 -3.640 7.723 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.494 -5.153 8.314 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.603 -3.774 5.384 1.00 0.00 H new ATOM 0 HE1 HIS A 41 2.662 -8.046 4.962 1.00 0.00 H new ATOM 0 HE2 HIS A 41 3.622 -5.873 3.979 1.00 0.00 H new ATOM 612 N ARG A 42 -0.794 -3.482 4.418 1.00 0.00 N ATOM 613 CA ARG A 42 -0.060 -4.019 3.281 1.00 0.00 C ATOM 614 C ARG A 42 0.543 -2.980 2.365 1.00 0.00 C ATOM 615 O ARG A 42 1.712 -2.616 2.399 1.00 0.00 O ATOM 616 CB ARG A 42 -1.001 -4.973 2.542 1.00 0.00 C ATOM 617 CG ARG A 42 -1.277 -6.119 3.449 1.00 0.00 C ATOM 618 CD ARG A 42 -1.470 -7.419 2.687 1.00 0.00 C ATOM 619 NE ARG A 42 -2.750 -8.007 3.029 1.00 0.00 N ATOM 620 CZ ARG A 42 -3.571 -8.374 2.029 1.00 0.00 C ATOM 621 NH1 ARG A 42 -3.088 -9.026 0.975 1.00 0.00 N ATOM 622 NH2 ARG A 42 -4.868 -8.086 2.094 1.00 0.00 N ATOM 0 H ARG A 42 -1.774 -3.263 4.241 1.00 0.00 H new ATOM 0 HA ARG A 42 0.817 -4.547 3.657 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -1.927 -4.466 2.272 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -0.545 -5.319 1.614 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -0.452 -6.231 4.152 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -2.170 -5.908 4.037 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.421 -7.232 1.614 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.665 -8.114 2.927 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.021 -8.139 4.003 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -2.094 -9.248 0.924 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -3.712 -9.304 0.217 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -5.240 -7.587 2.902 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.491 -8.364 1.336 1.00 0.00 H new ATOM 636 N CYS A 43 -0.410 -2.568 1.553 1.00 0.00 N ATOM 637 CA CYS A 43 -0.230 -1.983 0.265 1.00 0.00 C ATOM 638 C CYS A 43 1.232 -1.636 0.018 1.00 0.00 C ATOM 639 O CYS A 43 1.843 -0.823 0.700 1.00 0.00 O ATOM 640 CB CYS A 43 -1.119 -0.764 0.196 1.00 0.00 C ATOM 641 SG CYS A 43 -2.306 -0.542 1.546 1.00 0.00 S ATOM 0 H CYS A 43 -1.395 -2.644 1.806 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.507 -2.688 -0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.482 0.119 0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.674 -0.801 -0.742 1.00 0.00 H new ATOM 646 N GLN A 44 1.731 -2.318 -1.024 1.00 0.00 N ATOM 647 CA GLN A 44 3.070 -2.012 -1.447 1.00 0.00 C ATOM 648 C GLN A 44 3.136 -2.085 -2.960 1.00 0.00 C ATOM 649 O GLN A 44 2.969 -3.121 -3.591 1.00 0.00 O ATOM 650 CB GLN A 44 4.075 -2.973 -0.843 1.00 0.00 C ATOM 651 CG GLN A 44 5.518 -2.511 -1.044 1.00 0.00 C ATOM 652 CD GLN A 44 6.282 -3.539 -1.882 1.00 0.00 C ATOM 653 OE1 GLN A 44 6.882 -3.224 -2.902 1.00 0.00 O ATOM 654 NE2 GLN A 44 6.213 -4.784 -1.378 1.00 0.00 N ATOM 0 H GLN A 44 1.246 -3.043 -1.553 1.00 0.00 H new ATOM 0 HA GLN A 44 3.323 -1.008 -1.105 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.876 -3.080 0.223 1.00 0.00 H new ATOM 0 HB3 GLN A 44 3.946 -3.958 -1.291 1.00 0.00 H new ATOM 0 HG2 GLN A 44 5.533 -1.541 -1.541 1.00 0.00 H new ATOM 0 HG3 GLN A 44 6.006 -2.382 -0.078 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.690 -4.959 -0.520 1.00 0.00 H new ATOM 0 HE22 GLN A 44 6.684 -5.554 -1.854 1.00 0.00 H new ATOM 663 N MET A 45 3.396 -0.880 -3.467 1.00 0.00 N ATOM 664 CA MET A 45 2.464 -0.320 -4.432 1.00 0.00 C ATOM 665 C MET A 45 2.018 -1.395 -5.427 1.00 0.00 C ATOM 666 O MET A 45 2.808 -2.165 -5.961 1.00 0.00 O ATOM 667 CB MET A 45 3.097 0.900 -5.115 1.00 0.00 C ATOM 668 CG MET A 45 3.567 0.634 -6.547 1.00 0.00 C ATOM 669 SD MET A 45 2.328 1.134 -7.753 1.00 0.00 S ATOM 670 CE MET A 45 2.917 0.151 -9.142 1.00 0.00 C ATOM 0 H MET A 45 4.204 -0.301 -3.238 1.00 0.00 H new ATOM 0 HA MET A 45 1.564 0.025 -3.923 1.00 0.00 H new ATOM 0 HB2 MET A 45 2.373 1.714 -5.126 1.00 0.00 H new ATOM 0 HB3 MET A 45 3.946 1.237 -4.521 1.00 0.00 H new ATOM 0 HG2 MET A 45 4.495 1.174 -6.732 1.00 0.00 H new ATOM 0 HG3 MET A 45 3.786 -0.427 -6.668 1.00 0.00 H new ATOM 0 HE1 MET A 45 2.189 0.194 -9.952 1.00 0.00 H new ATOM 0 HE2 MET A 45 3.871 0.547 -9.490 1.00 0.00 H new ATOM 0 HE3 MET A 45 3.048 -0.884 -8.826 1.00 0.00 H new ATOM 680 N PHE A 46 0.686 -1.405 -5.606 1.00 0.00 N ATOM 681 CA PHE A 46 0.129 -2.417 -6.479 1.00 0.00 C ATOM 682 C PHE A 46 0.798 -2.280 -7.852 1.00 0.00 C ATOM 683 O PHE A 46 0.784 -1.220 -8.466 1.00 0.00 O ATOM 684 CB PHE A 46 -1.394 -2.228 -6.557 1.00 0.00 C ATOM 685 CG PHE A 46 -2.031 -2.967 -7.700 1.00 0.00 C ATOM 686 CD1 PHE A 46 -1.463 -4.200 -8.179 1.00 0.00 C ATOM 687 CD2 PHE A 46 -3.216 -2.440 -8.328 1.00 0.00 C ATOM 688 CE1 PHE A 46 -2.067 -4.899 -9.283 1.00 0.00 C ATOM 689 CE2 PHE A 46 -3.823 -3.137 -9.431 1.00 0.00 C ATOM 690 CZ PHE A 46 -3.247 -4.366 -9.909 1.00 0.00 C ATOM 0 H PHE A 46 0.020 -0.760 -5.181 1.00 0.00 H new ATOM 0 HA PHE A 46 0.317 -3.422 -6.101 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -1.842 -2.564 -5.622 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -1.616 -1.165 -6.653 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.579 -4.603 -7.707 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -3.650 -1.518 -7.970 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -1.635 -5.822 -9.641 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.710 -2.738 -9.900 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.701 -4.888 -10.738 1.00 0.00 H new ATOM 700 N CYS A 47 1.378 -3.414 -8.284 0.60 0.34 N ATOM 701 CA CYS A 47 1.396 -3.670 -9.712 0.80 0.59 C ATOM 702 C CYS A 47 1.956 -5.069 -9.974 1.30 0.67 C ATOM 703 O CYS A 47 2.512 -5.718 -9.096 1.90 0.91 O ATOM 704 CB CYS A 47 2.255 -2.616 -10.411 0.60 0.04 C ATOM 705 SG CYS A 47 2.527 -2.965 -12.162 1.30 0.09 S ATOM 0 H CYS A 47 1.814 -4.123 -7.695 0.60 0.34 H new ATOM 0 HA CYS A 47 0.381 -3.616 -10.106 0.80 0.59 H new ATOM 0 HB2 CYS A 47 1.776 -1.642 -10.312 0.60 0.04 H new ATOM 0 HB3 CYS A 47 3.219 -2.550 -9.907 0.60 0.04 H new ATOM 710 N ASN A 48 1.771 -5.483 -11.240 1.70 0.68 N ATOM 711 CA ASN A 48 2.352 -6.751 -11.641 2.30 0.15 C ATOM 712 C ASN A 48 1.879 -7.111 -13.052 1.90 0.99 C ATOM 713 O ASN A 48 0.811 -7.676 -13.249 2.30 0.81 O ATOM 714 CB ASN A 48 1.955 -7.850 -10.652 3.00 0.40 C ATOM 715 CG ASN A 48 0.472 -7.736 -10.287 3.70 0.96 C ATOM 716 OD1 ASN A 48 -0.411 -8.153 -11.027 4.40 0.38 O ATOM 717 ND2 ASN A 48 0.269 -7.142 -9.098 4.10 0.67 N ATOM 0 H ASN A 48 1.251 -4.981 -11.960 1.70 0.68 H new ATOM 0 HA ASN A 48 3.438 -6.662 -11.642 2.30 0.15 H new ATOM 0 HB2 ASN A 48 2.153 -8.829 -11.089 3.00 0.40 H new ATOM 0 HB3 ASN A 48 2.564 -7.773 -9.751 3.00 0.40 H new ATOM 723 N GLN A 49 2.750 -6.744 -14.013 2.00 0.52 N ATOM 724 CA GLN A 49 3.744 -7.697 -14.478 2.00 0.59 C ATOM 725 C GLN A 49 4.093 -7.398 -15.940 1.80 0.11 C ATOM 726 O GLN A 49 3.252 -7.462 -16.828 2.20 0.31 O ATOM 727 CB GLN A 49 3.216 -9.128 -14.344 2.20 0.61 C ATOM 728 CG GLN A 49 4.027 -10.127 -15.170 2.70 0.04 C ATOM 729 CD GLN A 49 3.544 -11.550 -14.881 3.40 0.16 C ATOM 730 OE1 GLN A 49 2.212 -11.631 -14.713 3.70 0.55 O flip ATOM 731 NE2 GLN A 49 4.319 -12.497 -14.817 4.00 0.27 N flip ATOM 0 H GLN A 49 2.778 -5.828 -14.460 2.00 0.52 H new ATOM 0 HA GLN A 49 4.641 -7.603 -13.866 2.00 0.59 H new ATOM 0 HB2 GLN A 49 3.239 -9.424 -13.295 2.20 0.61 H new ATOM 0 HB3 GLN A 49 2.174 -9.159 -14.661 2.20 0.61 H new ATOM 0 HG2 GLN A 49 3.921 -9.906 -16.232 2.70 0.04 H new ATOM 0 HG3 GLN A 49 5.086 -10.037 -14.930 2.70 0.04 H new ATOM 0 HE21 GLN A 49 5.318 -12.349 -14.957 4.00 0.27 H new ATOM 0 HE22 GLN A 49 3.965 -13.434 -14.623 4.00 0.27 H new ATOM 740 N THR A 50 5.387 -7.071 -16.120 1.70 0.28 N ATOM 741 CA THR A 50 5.724 -5.933 -16.963 1.80 0.04 C ATOM 742 C THR A 50 5.811 -4.643 -16.132 1.50 0.34 C ATOM 743 O THR A 50 6.672 -3.798 -16.347 2.20 0.08 O ATOM 744 CB THR A 50 4.705 -5.779 -18.096 1.90 0.49 C ATOM 745 OG1 THR A 50 5.301 -5.069 -19.152 2.20 0.18 O ATOM 746 CG2 THR A 50 3.439 -5.043 -17.655 2.30 0.14 C ATOM 0 H THR A 50 6.180 -7.562 -15.707 1.70 0.28 H new ATOM 0 HA THR A 50 6.703 -6.117 -17.406 1.80 0.04 H new ATOM 0 HB THR A 50 4.409 -6.780 -18.409 1.90 0.49 H new ATOM 0 HG1 THR A 50 4.656 -4.967 -19.883 2.20 0.18 H new ATOM 0 HG21 THR A 50 2.753 -4.963 -18.498 2.30 0.14 H new ATOM 0 HG22 THR A 50 2.959 -5.596 -16.848 2.30 0.14 H new ATOM 0 HG23 THR A 50 3.702 -4.045 -17.305 2.30 0.14 H new ATOM 754 N ALA A 51 4.871 -4.559 -15.173 0.80 0.30 N ATOM 755 CA ALA A 51 4.420 -3.262 -14.703 0.60 0.51 C ATOM 756 C ALA A 51 4.332 -2.243 -15.829 0.60 0.98 C ATOM 757 O ALA A 51 4.935 -2.355 -16.889 1.10 0.12 O ATOM 758 CB ALA A 51 5.312 -2.740 -13.577 0.70 0.54 C ATOM 0 H ALA A 51 4.426 -5.360 -14.725 0.80 0.30 H new ATOM 0 HA ALA A 51 3.414 -3.404 -14.309 0.60 0.51 H new ATOM 0 HB1 ALA A 51 4.949 -1.767 -13.246 0.70 0.54 H new ATOM 0 HB2 ALA A 51 5.289 -3.439 -12.741 0.70 0.54 H new ATOM 0 HB3 ALA A 51 6.335 -2.641 -13.940 0.70 0.54 H new ATOM 764 N CYS A 52 3.512 -1.239 -15.482 0.70 0.27 N ATOM 765 CA CYS A 52 2.090 -1.505 -15.456 0.80 0.02 C ATOM 766 C CYS A 52 1.402 -0.941 -16.706 0.80 0.59 C ATOM 767 O CYS A 52 0.781 -1.674 -17.465 1.20 0.63 O ATOM 768 CB CYS A 52 1.485 -0.950 -14.167 0.90 0.08 C ATOM 769 SG CYS A 52 0.848 -2.247 -13.073 1.00 0.07 S ATOM 0 H CYS A 52 3.798 -0.293 -15.231 0.70 0.27 H new ATOM 0 HA CYS A 52 1.927 -2.583 -15.469 0.80 0.02 H new ATOM 0 HB2 CYS A 52 2.241 -0.372 -13.636 0.90 0.08 H new ATOM 0 HB3 CYS A 52 0.677 -0.263 -14.417 0.90 0.08 H new ATOM 774 N PRO A 53 1.529 0.394 -16.896 0.60 0.92 N ATOM 775 CA PRO A 53 2.789 1.122 -16.832 0.70 0.78 C ATOM 776 C PRO A 53 3.036 1.774 -15.469 0.80 0.36 C ATOM 777 O PRO A 53 2.302 1.584 -14.507 1.60 0.16 O ATOM 778 CB PRO A 53 2.628 2.250 -17.853 0.90 0.47 C ATOM 779 CG PRO A 53 1.127 2.369 -18.143 0.90 0.25 C ATOM 780 CD PRO A 53 0.446 1.171 -17.476 0.80 0.10 C ATOM 0 HA PRO A 53 3.620 0.441 -17.016 0.70 0.78 H new ATOM 0 HB2 PRO A 53 3.022 3.187 -17.460 0.90 0.47 H new ATOM 0 HB3 PRO A 53 3.182 2.029 -18.765 0.90 0.47 H new ATOM 0 HG2 PRO A 53 0.731 3.306 -17.750 0.90 0.25 H new ATOM 0 HG3 PRO A 53 0.941 2.370 -19.217 0.90 0.25 H new ATOM 0 HD2 PRO A 53 -0.260 1.494 -16.711 0.80 0.10 H new ATOM 0 HD3 PRO A 53 -0.116 0.583 -18.201 0.80 0.10 H new ATOM 788 N ALA A 54 4.126 2.562 -15.475 0.80 0.74 N ATOM 789 CA ALA A 54 4.044 4.001 -15.256 0.80 0.17 C ATOM 790 C ALA A 54 2.641 4.565 -15.539 0.90 0.45 C ATOM 791 O ALA A 54 1.622 3.895 -15.429 1.50 0.03 O ATOM 792 CB ALA A 54 5.112 4.688 -16.113 0.80 0.60 C ATOM 0 H ALA A 54 5.073 2.217 -15.630 0.80 0.74 H new ATOM 0 HA ALA A 54 4.231 4.204 -14.202 0.80 0.17 H new ATOM 0 HB1 ALA A 54 5.063 5.766 -15.960 0.80 0.60 H new ATOM 0 HB2 ALA A 54 6.099 4.325 -15.825 0.80 0.60 H new ATOM 0 HB3 ALA A 54 4.935 4.462 -17.165 0.80 0.60 H new ATOM 798 N ASP A 55 2.681 5.859 -15.900 1.00 0.89 N ATOM 799 CA ASP A 55 1.514 6.697 -15.794 1.20 0.54 C ATOM 800 C ASP A 55 0.994 6.678 -14.359 1.10 0.35 C ATOM 801 O ASP A 55 -0.089 6.197 -14.045 1.50 0.77 O ATOM 802 CB ASP A 55 0.524 6.191 -16.824 1.40 0.76 C ATOM 803 CG ASP A 55 -0.914 6.549 -16.445 2.10 0.63 C ATOM 804 OD1 ASP A 55 -1.186 7.728 -16.227 2.80 0.35 O ATOM 805 OD2 ASP A 55 -1.745 5.645 -16.373 2.60 0.63 O ATOM 0 H ASP A 55 3.511 6.328 -16.263 1.00 0.89 H new ATOM 0 HA ASP A 55 1.722 7.746 -16.005 1.20 0.54 H new ATOM 0 HB2 ASP A 55 0.761 6.618 -17.798 1.40 0.76 H new ATOM 0 HB3 ASP A 55 0.617 5.109 -16.919 1.40 0.76 H new ATOM 810 N CYS A 56 1.881 7.247 -13.526 0.90 0.27 N ATOM 811 CA CYS A 56 1.654 8.495 -12.850 0.80 0.13 C ATOM 812 C CYS A 56 0.414 9.252 -13.328 0.80 0.36 C ATOM 813 O CYS A 56 -0.350 8.835 -14.190 1.10 0.64 O ATOM 814 CB CYS A 56 2.914 9.310 -13.100 0.90 0.32 C ATOM 815 SG CYS A 56 4.428 8.318 -13.189 1.30 0.91 S ATOM 0 H CYS A 56 2.787 6.829 -13.313 0.90 0.27 H new ATOM 0 HA CYS A 56 1.458 8.314 -11.793 0.80 0.13 H new ATOM 0 HB2 CYS A 56 2.798 9.862 -14.033 0.90 0.32 H new ATOM 0 HB3 CYS A 56 3.021 10.047 -12.304 0.90 0.32 H new ATOM 820 N ASP A 57 0.295 10.414 -12.668 0.80 0.86 N ATOM 821 CA ASP A 57 -0.672 10.526 -11.601 1.00 0.02 C ATOM 822 C ASP A 57 -1.729 11.566 -11.981 0.90 0.37 C ATOM 823 O ASP A 57 -1.540 12.387 -12.870 1.00 0.63 O ATOM 824 CB ASP A 57 0.072 10.958 -10.340 1.10 0.65 C ATOM 825 CG ASP A 57 -0.283 10.039 -9.171 1.60 0.57 C ATOM 826 OD1 ASP A 57 -0.297 8.824 -9.362 2.20 0.68 O ATOM 827 OD2 ASP A 57 -0.541 10.548 -8.082 2.00 0.24 O ATOM 0 H ASP A 57 0.842 11.254 -12.855 0.80 0.86 H new ATOM 0 HA ASP A 57 -1.174 9.574 -11.428 1.00 0.02 H new ATOM 0 HB2 ASP A 57 1.147 10.932 -10.518 1.10 0.65 H new ATOM 0 HB3 ASP A 57 -0.186 11.988 -10.093 1.10 0.65 H new ATOM 832 N PRO A 58 -2.860 11.477 -11.251 1.00 0.69 N ATOM 833 CA PRO A 58 -4.132 12.009 -11.715 1.20 0.26 C ATOM 834 C PRO A 58 -4.112 13.523 -11.975 1.20 0.12 C ATOM 835 O PRO A 58 -4.908 14.045 -12.746 1.50 0.35 O ATOM 836 CB PRO A 58 -5.135 11.676 -10.607 1.40 0.82 C ATOM 837 CG PRO A 58 -4.375 10.911 -9.514 1.50 0.09 C ATOM 838 CD PRO A 58 -2.908 10.842 -9.945 1.30 0.12 C ATOM 0 HA PRO A 58 -4.388 11.566 -12.677 1.20 0.26 H new ATOM 0 HB2 PRO A 58 -5.576 12.587 -10.202 1.40 0.82 H new ATOM 0 HB3 PRO A 58 -5.954 11.073 -10.999 1.40 0.82 H new ATOM 0 HG2 PRO A 58 -4.470 11.417 -8.553 1.50 0.09 H new ATOM 0 HG3 PRO A 58 -4.786 9.909 -9.389 1.50 0.09 H new ATOM 0 HD2 PRO A 58 -2.264 11.359 -9.233 1.30 0.12 H new ATOM 0 HD3 PRO A 58 -2.562 9.810 -9.997 1.30 0.12 H new ATOM 846 N ASN A 59 -3.163 14.192 -11.291 1.10 0.19 N ATOM 847 CA ASN A 59 -3.146 15.635 -11.378 1.30 0.75 C ATOM 848 C ASN A 59 -2.129 16.064 -12.419 1.30 0.77 C ATOM 849 O ASN A 59 -2.408 16.660 -13.452 1.70 0.30 O ATOM 850 CB ASN A 59 -2.787 16.219 -10.011 1.50 0.73 C ATOM 851 CG ASN A 59 -2.747 17.744 -10.093 1.90 0.62 C ATOM 852 OD1 ASN A 59 -1.638 18.186 -10.706 2.70 0.22 O flip ATOM 853 ND2 ASN A 59 -3.640 18.449 -9.640 2.00 0.84 N flip ATOM 0 H ASN A 59 -2.441 13.770 -10.706 1.10 0.19 H new ATOM 0 HA ASN A 59 -4.129 16.002 -11.673 1.30 0.75 H new ATOM 0 HB2 ASN A 59 -3.520 15.905 -9.268 1.50 0.73 H new ATOM 0 HB3 ASN A 59 -1.819 15.838 -9.685 1.50 0.73 H new ATOM 0 HD21 ASN A 59 -4.449 18.021 -9.189 2.00 0.84 H new ATOM 0 HD22 ASN A 59 -3.575 19.464 -9.714 2.00 0.84 H new ATOM 860 N THR A 60 -0.928 15.683 -12.002 1.10 0.38 N ATOM 861 CA THR A 60 0.273 16.299 -12.545 1.20 0.28 C ATOM 862 C THR A 60 1.073 15.360 -13.471 0.90 0.58 C ATOM 863 O THR A 60 2.238 15.605 -13.762 1.10 0.30 O ATOM 864 CB THR A 60 1.162 16.781 -11.417 1.40 0.84 C ATOM 865 OG1 THR A 60 2.231 17.530 -11.936 2.10 0.83 O ATOM 866 CG2 THR A 60 1.682 15.572 -10.680 1.40 0.97 C ATOM 0 H THR A 60 -0.762 14.962 -11.300 1.10 0.38 H new ATOM 0 HA THR A 60 -0.057 17.140 -13.155 1.20 0.28 H new ATOM 0 HB THR A 60 0.598 17.419 -10.737 1.40 0.84 H new ATOM 0 HG1 THR A 60 2.657 17.031 -12.664 2.10 0.83 H new ATOM 0 HG21 THR A 60 2.326 15.894 -9.862 1.40 0.97 H new ATOM 0 HG22 THR A 60 0.844 15.002 -10.280 1.40 0.97 H new ATOM 0 HG23 THR A 60 2.253 14.945 -11.366 1.40 0.97 H new ATOM 874 N GLN A 61 0.397 14.284 -13.917 0.90 0.31 N ATOM 875 CA GLN A 61 1.123 13.043 -14.119 0.80 0.13 C ATOM 876 C GLN A 61 2.070 12.797 -12.935 0.90 0.15 C ATOM 877 O GLN A 61 1.805 13.199 -11.808 1.50 0.96 O ATOM 878 CB GLN A 61 1.891 13.099 -15.442 1.00 0.90 C ATOM 879 CG GLN A 61 1.806 11.777 -16.205 1.40 0.23 C ATOM 880 CD GLN A 61 0.377 11.559 -16.704 1.90 0.01 C ATOM 881 OE1 GLN A 61 -0.333 10.732 -15.917 2.40 0.91 O flip ATOM 882 NE2 GLN A 61 -0.045 12.100 -17.719 2.40 0.15 N flip ATOM 0 H GLN A 61 -0.600 14.257 -14.132 0.90 0.31 H new ATOM 0 HA GLN A 61 0.420 12.212 -14.171 0.80 0.13 H new ATOM 0 HB2 GLN A 61 1.491 13.902 -16.061 1.00 0.90 H new ATOM 0 HB3 GLN A 61 2.936 13.339 -15.246 1.00 0.90 H new ATOM 0 HG2 GLN A 61 2.498 11.787 -17.047 1.40 0.23 H new ATOM 0 HG3 GLN A 61 2.105 10.953 -15.557 1.40 0.23 H new ATOM 0 HE21 GLN A 61 0.563 12.715 -18.259 2.40 0.15 H new ATOM 0 HE22 GLN A 61 -1.004 11.935 -18.024 2.40 0.15 H new ATOM 891 N ALA A 62 3.183 12.115 -13.266 1.00 0.48 N ATOM 892 CA ALA A 62 4.452 12.496 -12.673 1.00 0.95 C ATOM 893 C ALA A 62 4.262 12.821 -11.190 0.90 0.64 C ATOM 894 O ALA A 62 4.320 13.968 -10.763 1.80 0.22 O ATOM 895 CB ALA A 62 5.027 13.703 -13.416 1.30 0.21 C ATOM 0 H ALA A 62 3.219 11.330 -13.916 1.00 0.48 H new ATOM 0 HA ALA A 62 5.152 11.665 -12.757 1.00 0.95 H new ATOM 0 HB1 ALA A 62 5.980 13.986 -12.968 1.30 0.21 H new ATOM 0 HB2 ALA A 62 5.181 13.446 -14.464 1.30 0.21 H new ATOM 0 HB3 ALA A 62 4.331 14.539 -13.346 1.30 0.21 H new ATOM 901 N SER A 63 4.031 11.725 -10.444 0.60 0.36 N ATOM 902 CA SER A 63 4.106 11.846 -9.002 0.50 0.07 C ATOM 903 C SER A 63 4.577 10.520 -8.400 0.60 0.51 C ATOM 904 O SER A 63 3.996 9.994 -7.459 1.60 0.48 O ATOM 905 CB SER A 63 2.733 12.222 -8.445 0.60 0.38 C ATOM 906 OG SER A 63 2.855 13.216 -7.459 1.30 0.48 O ATOM 0 H SER A 63 3.803 10.798 -10.804 0.60 0.36 H new ATOM 0 HA SER A 63 4.819 12.627 -8.738 0.50 0.07 H new ATOM 0 HB2 SER A 63 2.093 12.579 -9.252 0.60 0.38 H new ATOM 0 HB3 SER A 63 2.252 11.340 -8.022 0.60 0.38 H new ATOM 0 HG SER A 63 1.967 13.446 -7.115 1.30 0.48 H new ATOM 912 N CYS A 64 5.668 10.023 -9.011 0.60 0.34 N ATOM 913 CA CYS A 64 5.794 8.582 -9.120 0.50 0.39 C ATOM 914 C CYS A 64 6.969 8.098 -8.263 0.50 0.96 C ATOM 915 O CYS A 64 8.052 8.671 -8.263 1.10 0.78 O ATOM 916 CB CYS A 64 5.995 8.194 -10.588 0.50 0.91 C ATOM 917 SG CYS A 64 4.516 7.461 -11.337 1.30 0.16 S ATOM 0 H CYS A 64 6.429 10.572 -9.412 0.60 0.34 H new ATOM 0 HA CYS A 64 4.884 8.106 -8.756 0.50 0.39 H new ATOM 0 HB2 CYS A 64 6.282 9.079 -11.156 0.50 0.91 H new ATOM 0 HB3 CYS A 64 6.821 7.487 -10.661 0.50 0.91 H new ATOM 922 N GLU A 65 6.670 7.006 -7.537 1.00 0.55 N ATOM 923 CA GLU A 65 7.178 6.894 -6.175 1.10 0.55 C ATOM 924 C GLU A 65 8.108 5.690 -5.993 1.00 0.55 C ATOM 925 O GLU A 65 9.180 5.738 -5.404 1.10 0.86 O ATOM 926 CB GLU A 65 6.005 6.814 -5.198 1.30 0.12 C ATOM 927 CG GLU A 65 6.467 6.739 -3.742 1.50 0.91 C ATOM 928 CD GLU A 65 6.832 8.138 -3.242 1.90 0.08 C ATOM 929 OE1 GLU A 65 5.932 8.965 -3.104 1.90 0.98 O ATOM 930 OE2 GLU A 65 8.012 8.384 -2.998 2.40 0.61 O ATOM 0 H GLU A 65 6.102 6.223 -7.860 1.00 0.55 H new ATOM 0 HA GLU A 65 7.773 7.784 -5.969 1.10 0.55 H new ATOM 0 HB2 GLU A 65 5.365 7.687 -5.329 1.30 0.12 H new ATOM 0 HB3 GLU A 65 5.400 5.938 -5.431 1.30 0.12 H new ATOM 0 HG2 GLU A 65 5.677 6.316 -3.122 1.50 0.91 H new ATOM 0 HG3 GLU A 65 7.328 6.076 -3.658 1.50 0.91 H new ATOM 937 N CYS A 66 7.560 4.628 -6.571 1.00 0.38 N ATOM 938 CA CYS A 66 7.609 3.290 -6.054 1.00 0.24 C ATOM 939 C CYS A 66 8.860 2.574 -6.596 0.90 0.42 C ATOM 940 O CYS A 66 9.915 3.184 -6.713 1.10 0.48 O ATOM 941 CB CYS A 66 6.289 2.660 -6.496 1.20 0.39 C ATOM 942 SG CYS A 66 5.015 3.761 -7.179 1.70 0.56 S ATOM 0 H CYS A 66 7.049 4.692 -7.452 1.00 0.38 H new ATOM 0 HA CYS A 66 7.702 3.230 -4.970 1.00 0.24 H new ATOM 0 HB2 CYS A 66 6.514 1.901 -7.246 1.20 0.39 H new ATOM 0 HB3 CYS A 66 5.860 2.143 -5.638 1.20 0.39 H new ATOM 947 N PRO A 67 8.701 1.275 -6.966 0.80 0.82 N ATOM 948 CA PRO A 67 8.026 0.234 -6.181 0.90 0.67 C ATOM 949 C PRO A 67 8.708 -0.066 -4.844 0.90 0.84 C ATOM 950 O PRO A 67 9.179 0.830 -4.158 1.30 0.77 O ATOM 951 CB PRO A 67 7.919 -0.974 -7.133 0.90 0.15 C ATOM 952 CG PRO A 67 8.640 -0.600 -8.434 0.80 0.58 C ATOM 953 CD PRO A 67 9.139 0.836 -8.280 0.80 0.01 C ATOM 0 HA PRO A 67 7.037 0.554 -5.851 0.90 0.67 H new ATOM 0 HB2 PRO A 67 8.372 -1.858 -6.684 0.90 0.15 H new ATOM 0 HB3 PRO A 67 6.875 -1.216 -7.329 0.90 0.15 H new ATOM 0 HG2 PRO A 67 9.473 -1.278 -8.621 0.80 0.58 H new ATOM 0 HG3 PRO A 67 7.964 -0.683 -9.285 0.80 0.58 H new ATOM 0 HD2 PRO A 67 10.225 0.883 -8.365 0.80 0.01 H new ATOM 0 HD3 PRO A 67 8.730 1.477 -9.061 0.80 0.01 H new ATOM 961 N GLU A 68 8.687 -1.363 -4.490 1.20 0.23 N ATOM 962 CA GLU A 68 9.919 -2.146 -4.496 1.20 0.62 C ATOM 963 C GLU A 68 10.563 -2.253 -5.885 1.10 0.08 C ATOM 964 O GLU A 68 10.973 -3.320 -6.326 1.20 0.80 O ATOM 965 CB GLU A 68 9.615 -3.558 -3.994 1.50 0.98 C ATOM 966 CG GLU A 68 8.737 -4.335 -4.976 2.10 0.37 C ATOM 967 CD GLU A 68 9.193 -5.795 -5.047 2.80 0.88 C ATOM 968 OE1 GLU A 68 10.308 -6.041 -5.507 3.40 0.49 O ATOM 969 OE2 GLU A 68 8.428 -6.669 -4.641 3.30 0.98 O ATOM 0 H GLU A 68 7.851 -1.873 -4.205 1.20 0.23 H new ATOM 0 HA GLU A 68 10.625 -1.628 -3.847 1.20 0.62 H new ATOM 0 HB2 GLU A 68 10.549 -4.097 -3.838 1.50 0.98 H new ATOM 0 HB3 GLU A 68 9.115 -3.500 -3.027 1.50 0.98 H new ATOM 0 HG2 GLU A 68 7.695 -4.286 -4.661 2.10 0.37 H new ATOM 0 HG3 GLU A 68 8.793 -3.880 -5.965 2.10 0.37 H new ATOM 976 N GLY A 69 10.619 -1.082 -6.534 1.20 0.53 N ATOM 977 CA GLY A 69 11.911 -0.521 -6.873 1.50 0.14 C ATOM 978 C GLY A 69 12.268 0.622 -5.914 1.20 0.71 C ATOM 979 O GLY A 69 13.424 0.798 -5.547 1.40 0.85 O ATOM 0 H GLY A 69 9.811 -0.530 -6.821 1.20 0.53 H new ATOM 0 HA2 GLY A 69 12.675 -1.297 -6.824 1.50 0.14 H new ATOM 0 HA3 GLY A 69 11.896 -0.152 -7.899 1.50 0.14 H new ATOM 983 N TYR A 70 11.221 1.384 -5.527 0.90 0.40 N ATOM 984 CA TYR A 70 11.506 2.487 -4.617 0.80 0.02 C ATOM 985 C TYR A 70 12.787 3.226 -5.034 0.80 0.39 C ATOM 986 O TYR A 70 13.567 3.668 -4.199 1.10 0.70 O ATOM 987 CB TYR A 70 11.674 1.964 -3.186 0.60 0.59 C ATOM 988 CG TYR A 70 11.859 3.085 -2.206 0.70 0.70 C ATOM 989 CD1 TYR A 70 11.092 4.299 -2.334 1.50 0.69 C ATOM 990 CD2 TYR A 70 12.807 2.957 -1.129 1.30 0.26 C ATOM 991 CE1 TYR A 70 11.273 5.375 -1.396 1.70 0.36 C ATOM 992 CE2 TYR A 70 12.990 4.031 -0.189 1.40 0.00 C ATOM 993 CZ TYR A 70 12.223 5.240 -0.323 1.10 0.63 C ATOM 994 OH TYR A 70 12.396 6.270 0.578 1.30 0.94 O ATOM 0 H TYR A 70 10.248 1.264 -5.809 0.90 0.40 H new ATOM 0 HA TYR A 70 10.666 3.180 -4.660 0.80 0.02 H new ATOM 0 HB2 TYR A 70 10.799 1.377 -2.907 0.60 0.59 H new ATOM 0 HB3 TYR A 70 12.534 1.295 -3.141 0.60 0.59 H new ATOM 0 HD1 TYR A 70 10.378 4.401 -3.138 1.50 0.69 H new ATOM 0 HD2 TYR A 70 13.384 2.050 -1.026 1.30 0.26 H new ATOM 0 HE1 TYR A 70 10.697 6.283 -1.497 1.70 0.36 H new ATOM 0 HE2 TYR A 70 13.703 3.929 0.616 1.40 0.00 H new ATOM 0 HH TYR A 70 13.073 6.016 1.239 1.30 0.94 H new ATOM 1004 N ILE A 71 12.954 3.328 -6.366 0.90 0.11 N ATOM 1005 CA ILE A 71 12.896 4.642 -6.977 1.00 0.57 C ATOM 1006 C ILE A 71 12.959 4.498 -8.502 0.90 0.28 C ATOM 1007 O ILE A 71 13.253 3.438 -9.041 0.90 0.57 O ATOM 1008 CB ILE A 71 14.041 5.507 -6.427 1.20 0.59 C ATOM 1009 CG1 ILE A 71 13.494 6.784 -5.788 1.40 0.18 C ATOM 1010 CG2 ILE A 71 15.107 5.844 -7.475 1.80 0.47 C ATOM 1011 CD1 ILE A 71 13.054 6.558 -4.341 1.80 0.87 C ATOM 0 H ILE A 71 13.122 2.549 -7.003 0.90 0.11 H new ATOM 0 HA ILE A 71 11.957 5.139 -6.732 1.00 0.57 H new ATOM 0 HB ILE A 71 14.538 4.906 -5.665 1.20 0.59 H new ATOM 0 HG12 ILE A 71 14.259 7.560 -5.817 1.40 0.18 H new ATOM 0 HG13 ILE A 71 12.648 7.148 -6.371 1.40 0.18 H new ATOM 0 HG21 ILE A 71 15.885 6.456 -7.019 1.80 0.47 H new ATOM 0 HG22 ILE A 71 15.547 4.922 -7.856 1.80 0.47 H new ATOM 0 HG23 ILE A 71 14.648 6.393 -8.297 1.80 0.47 H new ATOM 0 HD11 ILE A 71 12.672 7.491 -3.927 1.80 0.87 H new ATOM 0 HD12 ILE A 71 12.270 5.801 -4.313 1.80 0.87 H new ATOM 0 HD13 ILE A 71 13.906 6.220 -3.750 1.80 0.87 H new ATOM 1023 N LEU A 72 12.685 5.651 -9.141 0.80 0.65 N ATOM 1024 CA LEU A 72 11.542 5.760 -10.031 0.80 0.26 C ATOM 1025 C LEU A 72 11.228 4.420 -10.713 0.80 0.77 C ATOM 1026 O LEU A 72 11.191 3.367 -10.088 0.90 0.79 O ATOM 1027 CB LEU A 72 11.809 6.904 -11.018 0.80 0.93 C ATOM 1028 CG LEU A 72 11.868 8.278 -10.361 0.70 0.12 C ATOM 1029 CD1 LEU A 72 11.337 9.367 -11.290 0.60 0.69 C ATOM 1030 CD2 LEU A 72 11.108 8.262 -9.049 0.70 0.97 C ATOM 0 H LEU A 72 13.239 6.503 -9.052 0.80 0.65 H new ATOM 0 HA LEU A 72 10.641 6.000 -9.466 0.80 0.26 H new ATOM 0 HB2 LEU A 72 12.752 6.716 -11.532 0.80 0.93 H new ATOM 0 HB3 LEU A 72 11.027 6.907 -11.777 0.80 0.93 H new ATOM 0 HG LEU A 72 12.913 8.512 -10.156 0.70 0.12 H new ATOM 0 HD11 LEU A 72 11.394 10.333 -10.788 0.60 0.69 H new ATOM 0 HD12 LEU A 72 11.937 9.394 -12.199 0.60 0.69 H new ATOM 0 HD13 LEU A 72 10.300 9.152 -11.547 0.60 0.69 H new ATOM 0 HD21 LEU A 72 11.157 9.249 -8.588 0.70 0.97 H new ATOM 0 HD22 LEU A 72 10.067 7.999 -9.235 0.70 0.97 H new ATOM 0 HD23 LEU A 72 11.554 7.526 -8.379 0.70 0.97 H new ATOM 1042 N ASP A 73 10.984 4.539 -12.031 0.90 0.14 N ATOM 1043 CA ASP A 73 11.954 4.036 -12.992 1.00 0.97 C ATOM 1044 C ASP A 73 11.538 2.639 -13.458 1.20 0.77 C ATOM 1045 O ASP A 73 10.654 2.002 -12.897 1.70 0.24 O ATOM 1046 CB ASP A 73 13.356 4.022 -12.371 1.50 0.54 C ATOM 1047 CG ASP A 73 14.398 3.545 -13.385 2.00 0.77 C ATOM 1048 OD1 ASP A 73 14.790 4.337 -14.241 2.80 0.77 O ATOM 1049 OD2 ASP A 73 14.805 2.387 -13.308 2.30 0.63 O ATOM 0 H ASP A 73 10.150 4.965 -12.435 0.90 0.14 H new ATOM 0 HA ASP A 73 11.982 4.694 -13.861 1.00 0.97 H new ATOM 0 HB2 ASP A 73 13.613 5.022 -12.022 1.50 0.54 H new ATOM 0 HB3 ASP A 73 13.365 3.368 -11.499 1.50 0.54 H new ATOM 1054 N ASP A 74 12.249 2.218 -14.522 1.30 0.98 N ATOM 1055 CA ASP A 74 11.659 2.094 -15.847 1.80 0.55 C ATOM 1056 C ASP A 74 10.385 2.937 -15.982 1.40 0.07 C ATOM 1057 O ASP A 74 9.268 2.445 -15.880 1.80 0.78 O ATOM 1058 CB ASP A 74 11.370 0.624 -16.159 2.60 0.89 C ATOM 1059 CG ASP A 74 10.523 0.000 -15.048 3.20 0.45 C ATOM 1060 OD1 ASP A 74 11.026 -0.139 -13.934 3.60 0.18 O ATOM 1061 OD2 ASP A 74 9.372 -0.343 -15.311 3.70 0.90 O ATOM 0 H ASP A 74 13.235 1.960 -14.478 1.30 0.98 H new ATOM 0 HA ASP A 74 12.379 2.476 -16.571 1.80 0.55 H new ATOM 0 HB2 ASP A 74 10.847 0.544 -17.112 2.60 0.89 H new ATOM 0 HB3 ASP A 74 12.307 0.076 -16.262 2.60 0.89 H new ATOM 1066 N GLY A 75 10.640 4.237 -16.218 1.00 0.84 N ATOM 1067 CA GLY A 75 9.595 5.050 -16.822 1.10 0.93 C ATOM 1068 C GLY A 75 9.002 6.049 -15.830 1.10 0.24 C ATOM 1069 O GLY A 75 8.822 7.235 -16.080 1.40 0.38 O ATOM 0 H GLY A 75 11.515 4.718 -16.009 1.00 0.84 H new ATOM 0 HA2 GLY A 75 10.003 5.588 -17.678 1.10 0.93 H new ATOM 0 HA3 GLY A 75 8.804 4.402 -17.200 1.10 0.93 H new ATOM 1073 N PHE A 76 8.709 5.409 -14.703 0.90 0.60 N ATOM 1074 CA PHE A 76 8.437 6.052 -13.423 0.90 0.04 C ATOM 1075 C PHE A 76 7.794 5.073 -12.405 0.80 0.34 C ATOM 1076 O PHE A 76 7.286 5.489 -11.370 0.80 0.53 O ATOM 1077 CB PHE A 76 7.502 7.249 -13.633 1.00 0.82 C ATOM 1078 CG PHE A 76 8.206 8.579 -13.630 1.20 0.48 C ATOM 1079 CD1 PHE A 76 9.605 8.688 -13.963 2.00 0.32 C ATOM 1080 CD2 PHE A 76 7.466 9.770 -13.301 1.80 0.77 C ATOM 1081 CE1 PHE A 76 10.252 9.974 -13.975 2.70 0.42 C ATOM 1082 CE2 PHE A 76 8.110 11.056 -13.308 2.50 0.62 C ATOM 1083 CZ PHE A 76 9.504 11.157 -13.647 2.80 0.26 C ATOM 0 H PHE A 76 8.652 4.392 -14.654 0.90 0.60 H new ATOM 0 HA PHE A 76 9.391 6.384 -13.014 0.90 0.04 H new ATOM 0 HB2 PHE A 76 6.979 7.127 -14.582 1.00 0.82 H new ATOM 0 HB3 PHE A 76 6.744 7.248 -12.849 1.00 0.82 H new ATOM 0 HD1 PHE A 76 10.170 7.800 -14.205 2.00 0.32 H new ATOM 0 HD2 PHE A 76 6.419 9.697 -13.047 1.80 0.77 H new ATOM 0 HE1 PHE A 76 11.299 10.050 -14.230 2.70 0.42 H new ATOM 0 HE2 PHE A 76 7.548 11.944 -13.059 2.50 0.62 H new ATOM 0 HZ PHE A 76 9.989 12.122 -13.655 2.80 0.26 H new ATOM 1093 N ILE A 77 7.845 3.765 -12.749 0.80 0.08 N ATOM 1094 CA ILE A 77 6.578 3.118 -13.048 0.80 0.07 C ATOM 1095 C ILE A 77 5.675 3.133 -11.813 0.70 0.03 C ATOM 1096 O ILE A 77 6.122 3.248 -10.679 0.80 0.75 O ATOM 1097 CB ILE A 77 6.789 1.694 -13.596 0.90 0.43 C ATOM 1098 CG1 ILE A 77 5.678 0.712 -13.203 1.10 0.10 C ATOM 1099 CG2 ILE A 77 8.151 1.122 -13.216 0.90 0.48 C ATOM 1100 CD1 ILE A 77 5.694 0.387 -11.709 1.20 0.24 C ATOM 0 H ILE A 77 8.683 3.188 -12.819 0.80 0.08 H new ATOM 0 HA ILE A 77 6.077 3.681 -13.835 0.80 0.07 H new ATOM 0 HB ILE A 77 6.749 1.808 -14.679 0.90 0.43 H new ATOM 0 HG12 ILE A 77 4.710 1.136 -13.470 1.10 0.10 H new ATOM 0 HG13 ILE A 77 5.791 -0.209 -13.774 1.10 0.10 H new ATOM 0 HG21 ILE A 77 8.251 0.117 -13.626 0.90 0.48 H new ATOM 0 HG22 ILE A 77 8.938 1.758 -13.620 0.90 0.48 H new ATOM 0 HG23 ILE A 77 8.238 1.081 -12.130 0.90 0.48 H new ATOM 0 HD11 ILE A 77 4.889 -0.312 -11.480 1.20 0.24 H new ATOM 0 HD12 ILE A 77 6.651 -0.063 -11.445 1.20 0.24 H new ATOM 0 HD13 ILE A 77 5.553 1.303 -11.136 1.20 0.24 H new ATOM 1112 N CYS A 78 4.381 2.986 -12.143 0.50 0.53 N ATOM 1113 CA CYS A 78 3.299 3.352 -11.244 0.50 0.70 C ATOM 1114 C CYS A 78 2.338 4.306 -11.951 0.70 0.87 C ATOM 1115 O CYS A 78 2.653 4.906 -12.970 1.70 0.17 O ATOM 1116 CB CYS A 78 3.826 3.986 -9.958 0.40 0.83 C ATOM 1117 SG CYS A 78 4.423 2.718 -8.818 1.00 0.95 S ATOM 0 H CYS A 78 4.067 2.611 -13.038 0.50 0.53 H new ATOM 0 HA CYS A 78 2.767 2.442 -10.967 0.50 0.70 H new ATOM 0 HB2 CYS A 78 4.633 4.680 -10.193 0.40 0.83 H new ATOM 0 HB3 CYS A 78 3.035 4.566 -9.482 0.40 0.83 H new ATOM 1122 N THR A 79 1.144 4.392 -11.339 0.70 0.31 N ATOM 1123 CA THR A 79 0.248 3.259 -11.453 0.70 0.37 C ATOM 1124 C THR A 79 0.036 2.919 -12.928 0.90 0.52 C ATOM 1125 O THR A 79 -0.019 3.788 -13.789 1.50 0.59 O ATOM 1126 CB THR A 79 -1.088 3.591 -10.789 0.90 0.35 C ATOM 1127 OG1 THR A 79 -1.840 4.416 -11.643 1.70 0.18 O ATOM 1128 CG2 THR A 79 -0.895 4.293 -9.444 1.60 0.95 C ATOM 0 H THR A 79 0.803 5.186 -10.796 0.70 0.31 H new ATOM 0 HA THR A 79 0.686 2.396 -10.951 0.70 0.37 H new ATOM 0 HB THR A 79 -1.614 2.654 -10.605 0.90 0.35 H new ATOM 0 HG1 THR A 79 -2.642 3.937 -11.938 1.70 0.18 H new ATOM 0 HG21 THR A 79 -1.868 4.512 -9.005 1.60 0.95 H new ATOM 0 HG22 THR A 79 -0.331 3.645 -8.773 1.60 0.95 H new ATOM 0 HG23 THR A 79 -0.348 5.223 -9.594 1.60 0.95 H new ATOM 1136 N ASP A 80 -0.088 1.595 -13.154 0.80 0.39 N ATOM 1137 CA ASP A 80 -1.332 1.036 -13.675 1.20 0.40 C ATOM 1138 C ASP A 80 -2.527 1.974 -13.450 1.10 0.80 C ATOM 1139 O ASP A 80 -3.019 2.139 -12.340 1.90 0.49 O ATOM 1140 CB ASP A 80 -1.612 -0.300 -12.988 1.70 0.67 C ATOM 1141 CG ASP A 80 -1.875 -1.383 -14.038 2.40 0.16 C ATOM 1142 OD1 ASP A 80 -1.108 -1.475 -14.995 2.90 0.82 O ATOM 1143 OD2 ASP A 80 -2.847 -2.122 -13.885 2.90 0.23 O ATOM 0 H ASP A 80 0.650 0.911 -12.984 0.80 0.39 H new ATOM 0 HA ASP A 80 -1.209 0.901 -14.750 1.20 0.40 H new ATOM 0 HB2 ASP A 80 -0.763 -0.583 -12.366 1.70 0.67 H new ATOM 0 HB3 ASP A 80 -2.474 -0.205 -12.327 1.70 0.67 H new ATOM 1148 N ILE A 81 -2.952 2.570 -14.580 1.00 0.77 N ATOM 1149 CA ILE A 81 -4.369 2.853 -14.745 1.30 0.03 C ATOM 1150 C ILE A 81 -5.219 1.719 -14.155 1.60 0.84 C ATOM 1151 O ILE A 81 -4.718 0.672 -13.764 2.40 0.29 O ATOM 1152 CB ILE A 81 -4.683 3.051 -16.232 1.70 0.51 C ATOM 1153 CG1 ILE A 81 -5.743 4.136 -16.421 2.50 0.33 C ATOM 1154 CG2 ILE A 81 -5.120 1.746 -16.899 1.90 0.73 C ATOM 1155 CD1 ILE A 81 -5.297 5.481 -15.847 3.00 0.54 C ATOM 0 H ILE A 81 -2.354 2.851 -15.357 1.00 0.77 H new ATOM 0 HA ILE A 81 -4.615 3.769 -14.207 1.30 0.03 H new ATOM 0 HB ILE A 81 -3.763 3.375 -16.719 1.70 0.51 H new ATOM 0 HG12 ILE A 81 -5.960 4.249 -17.483 2.50 0.33 H new ATOM 0 HG13 ILE A 81 -6.669 3.825 -15.938 2.50 0.33 H new ATOM 0 HG21 ILE A 81 -5.333 1.929 -17.952 1.90 0.73 H new ATOM 0 HG22 ILE A 81 -4.322 1.009 -16.813 1.90 0.73 H new ATOM 0 HG23 ILE A 81 -6.017 1.369 -16.408 1.90 0.73 H new ATOM 0 HD11 ILE A 81 -6.081 6.222 -16.004 3.00 0.54 H new ATOM 0 HD12 ILE A 81 -5.106 5.375 -14.779 3.00 0.54 H new ATOM 0 HD13 ILE A 81 -4.385 5.806 -16.348 3.00 0.54 H new ATOM 1167 N ASP A 82 -6.532 2.005 -14.121 1.90 0.24 N ATOM 1168 CA ASP A 82 -7.439 0.957 -13.697 2.60 0.28 C ATOM 1169 C ASP A 82 -7.191 -0.303 -14.529 2.70 0.40 C ATOM 1170 O ASP A 82 -6.626 -1.285 -14.063 3.30 0.85 O ATOM 1171 CB ASP A 82 -8.890 1.422 -13.842 3.50 0.13 C ATOM 1172 CG ASP A 82 -9.092 2.141 -15.178 3.90 0.76 C ATOM 1173 OD1 ASP A 82 -8.748 3.318 -15.269 4.20 0.59 O ATOM 1174 OD2 ASP A 82 -9.594 1.516 -16.111 4.50 0.28 O ATOM 0 H ASP A 82 -6.958 2.899 -14.368 1.90 0.24 H new ATOM 0 HA ASP A 82 -7.258 0.728 -12.647 2.60 0.28 H new ATOM 0 HB2 ASP A 82 -9.561 0.565 -13.779 3.50 0.13 H new ATOM 0 HB3 ASP A 82 -9.148 2.090 -13.020 3.50 0.13 H new ATOM 1179 N GLU A 83 -7.652 -0.206 -15.788 1.00 0.00 N ATOM 1180 CA GLU A 83 -8.408 -1.320 -16.324 1.00 0.00 C ATOM 1181 C GLU A 83 -7.654 -2.626 -16.067 1.00 0.00 C ATOM 1182 O GLU A 83 -7.997 -3.323 -15.113 1.00 0.00 O ATOM 1183 CB GLU A 83 -8.626 -1.122 -17.824 1.00 0.00 C ATOM 1184 CG GLU A 83 -9.899 -1.815 -18.311 1.00 0.00 C ATOM 1185 CD GLU A 83 -9.572 -2.740 -19.485 1.00 0.00 C ATOM 1186 OE1 GLU A 83 -8.513 -3.366 -19.464 1.00 0.00 O ATOM 1187 OE2 GLU A 83 -10.380 -2.824 -20.409 1.00 0.00 O ATOM 1188 OXT GLU A 83 -6.734 -2.931 -16.824 1.00 0.00 O ATOM 0 H GLU A 83 -7.519 0.589 -16.413 1.00 0.00 H new ATOM 0 HA GLU A 83 -9.379 -1.370 -15.830 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -8.686 -0.056 -18.045 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -7.768 -1.513 -18.370 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.345 -2.388 -17.498 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -10.634 -1.071 -18.617 1.00 0.00 H new TER 1195 GLU A 83 HETATM 1196 C1 NAG A 121 -15.822 0.664 9.241 1.00 0.00 C HETATM 1197 C2 NAG A 121 -14.671 0.534 8.243 1.00 0.00 C HETATM 1198 C3 NAG A 121 -14.917 -0.572 7.217 1.00 0.00 C HETATM 1199 C4 NAG A 121 -16.333 -0.512 6.644 1.00 0.00 C HETATM 1200 C5 NAG A 121 -17.375 -0.180 7.714 1.00 0.00 C HETATM 1201 C6 NAG A 121 -18.593 -1.098 7.619 1.00 0.00 C HETATM 1202 C7 NAG A 121 -13.471 2.581 7.911 1.00 0.00 C HETATM 1203 C8 NAG A 121 -12.118 2.044 7.442 1.00 0.00 C HETATM 1204 N2 NAG A 121 -14.500 1.795 7.549 1.00 0.00 N HETATM 1205 O3 NAG A 121 -14.708 -1.823 7.819 1.00 0.00 O HETATM 1206 O4 NAG A 121 -16.384 0.458 5.628 1.00 0.00 O HETATM 1207 O5 NAG A 121 -16.792 -0.322 8.987 1.00 0.00 O HETATM 1208 O6 NAG A 121 -19.518 -0.598 6.686 1.00 0.00 O HETATM 1209 O7 NAG A 121 -13.569 3.622 8.550 1.00 0.00 O HETATM 0 HO6 NAG A 121 -20.290 -1.199 6.637 1.00 0.00 H new HETATM 0 HO4 NAG A 121 -17.291 0.497 5.258 1.00 0.00 H new HETATM 0 HO3 NAG A 121 -15.103 -1.825 8.716 1.00 0.00 H new HETATM 0 HN2 NAG A 121 -15.141 2.078 6.808 1.00 0.00 H new HETATM 0 H83 NAG A 121 -11.949 1.057 7.873 1.00 0.00 H new HETATM 0 H82 NAG A 121 -12.113 1.971 6.354 1.00 0.00 H new HETATM 0 H81 NAG A 121 -11.327 2.721 7.764 1.00 0.00 H new HETATM 0 H62 NAG A 121 -18.278 -2.100 7.326 1.00 0.00 H new HETATM 0 H61 NAG A 121 -19.066 -1.186 8.597 1.00 0.00 H new HETATM 0 H5 NAG A 121 -17.708 0.846 7.554 1.00 0.00 H new HETATM 0 H4 NAG A 121 -16.570 -1.498 6.245 1.00 0.00 H new HETATM 0 H3 NAG A 121 -14.217 -0.426 6.394 1.00 0.00 H new HETATM 0 H2 NAG A 121 -13.774 0.273 8.804 1.00 0.00 H new HETATM 1224 C1 NAG A 148 0.356 -7.958 -7.903 1.00 0.00 C HETATM 1225 C2 NAG A 148 -0.595 -7.413 -6.836 1.00 0.00 C HETATM 1226 C3 NAG A 148 -1.690 -8.416 -6.472 1.00 0.00 C HETATM 1227 C4 NAG A 148 -1.118 -9.803 -6.181 1.00 0.00 C HETATM 1228 C5 NAG A 148 0.069 -10.131 -7.088 1.00 0.00 C HETATM 1229 C6 NAG A 148 0.045 -11.588 -7.551 1.00 0.00 C HETATM 1230 C7 NAG A 148 0.319 -5.783 -5.323 1.00 0.00 C HETATM 1231 C8 NAG A 148 -0.983 -5.118 -4.867 1.00 0.00 C HETATM 1232 N2 NAG A 148 0.162 -7.081 -5.644 1.00 0.00 N HETATM 1233 O3 NAG A 148 -2.612 -8.505 -7.529 1.00 0.00 O HETATM 1234 O4 NAG A 148 -0.712 -9.871 -4.838 1.00 0.00 O HETATM 1235 O5 NAG A 148 0.027 -9.290 -8.215 1.00 0.00 O HETATM 1236 O6 NAG A 148 0.993 -12.347 -6.844 1.00 0.00 O HETATM 1237 O7 NAG A 148 1.380 -5.171 -5.369 1.00 0.00 O HETATM 0 HO6 NAG A 148 0.963 -13.277 -7.152 1.00 0.00 H new HETATM 0 HO4 NAG A 148 -0.347 -10.761 -4.651 1.00 0.00 H new HETATM 0 HO3 NAG A 148 -2.157 -8.831 -8.333 1.00 0.00 H new HETATM 0 HN2 NAG A 148 0.566 -7.815 -5.062 1.00 0.00 H new HETATM 0 H83 NAG A 148 -1.720 -5.174 -5.668 1.00 0.00 H new HETATM 0 H82 NAG A 148 -1.365 -5.633 -3.986 1.00 0.00 H new HETATM 0 H81 NAG A 148 -0.792 -4.073 -4.622 1.00 0.00 H new HETATM 0 H62 NAG A 148 -0.950 -12.007 -7.400 1.00 0.00 H new HETATM 0 H61 NAG A 148 0.254 -11.639 -8.620 1.00 0.00 H new HETATM 0 H5 NAG A 148 0.985 -9.974 -6.518 1.00 0.00 H new HETATM 0 H4 NAG A 148 -1.902 -10.535 -6.377 1.00 0.00 H new HETATM 0 H3 NAG A 148 -2.182 -8.060 -5.567 1.00 0.00 H new HETATM 0 H2 NAG A 148 -1.079 -6.526 -7.246 1.00 0.00 H new