USER MOD reduce.3.24.130724 H: found=0, std=0, add=571, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 569 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 SER OG : rot 146:sc= 0.508 USER MOD Set 1.2: A 41 TYR OH : rot -47:sc= -0.885 USER MOD Set 2.1: A 11 ASN :FLIP amide:sc= -5.73! C(o=-15!,f=-10!) USER MOD Set 2.2: A 54 ASN :FLIP amide:sc= -4.28! C(o=-11!,f=-10!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -168:sc=-0.00126 (180deg=-0.167) USER MOD Single : A 2 LYS NZ :NH3+ -161:sc= -0.0695 (180deg=-0.601) USER MOD Single : A 4 THR OG1 : rot -24:sc= 0.185 USER MOD Single : A 6 TYR OH : rot 117:sc= -0.178 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -120:sc= -1.51 USER MOD Single : A 17 TYR OH : rot -91:sc= 1.03 USER MOD Single : A 18 HIS : no HE2:sc= -9.1! C(o=-9.1!,f=-12!) USER MOD Single : A 19 TYR OH : rot -121:sc= -2.36! USER MOD Single : A 23 SER OG : rot -67:sc= -2.05! USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.16) USER MOD Single : A 32 LYS NZ :NH3+ 158:sc= -0.0801 (180deg=-0.684) USER MOD Single : A 36 GLN :FLIP amide:sc= 0 F(o=-1.2!,f=0) USER MOD Single : A 38 HIS : no HD1:sc= -1.38 K(o=-1.4,f=-3.4!) USER MOD Single : A 39 ASN :FLIP amide:sc= -9.07! C(o=-13!,f=-9.1!) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 170:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -1.33! X(o=-1.3!,f=-1.1) USER MOD Single : A 48 GLN : amide:sc= -2.17! C(o=-2.2!,f=-9.4!) USER MOD Single : A 50 THR OG1 : rot 180:sc=-0.00381 USER MOD Single : A 53 LYS NZ :NH3+ -140:sc= 0.175 (180deg=-0.709) USER MOD Single : A 57 LYS NZ :NH3+ -157:sc= -1.33 (180deg=-2) USER MOD Single : A 58 SER OG : rot 180:sc= 0.158 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 CYS SG : rot 5:sc= -0.901 USER MOD Single : A 68 TYR OH : rot 176:sc= -3.65! USER MOD Single : A 72 MET CE :methyl -128:sc= -1.36 (180deg=-1.67) USER MOD Single : A 73 MET CE :methyl 164:sc= -0.0437 (180deg=-0.516) USER MOD Single : A 74 LYS NZ :NH3+ -163:sc= -0.0271 (180deg=-0.315) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.650 -22.911 -15.422 1.00 0.00 N ATOM 2 CA MET A 1 -12.572 -23.808 -15.898 1.00 0.00 C ATOM 3 C MET A 1 -11.227 -23.348 -15.347 1.00 0.00 C ATOM 4 O MET A 1 -10.491 -24.126 -14.773 1.00 0.00 O ATOM 5 CB MET A 1 -12.507 -23.780 -17.434 1.00 0.00 C ATOM 6 CG MET A 1 -13.714 -24.531 -18.000 1.00 0.00 C ATOM 7 SD MET A 1 -13.876 -26.283 -17.576 1.00 0.00 S ATOM 8 CE MET A 1 -15.628 -26.459 -17.997 1.00 0.00 C ATOM 0 H1 MET A 1 -14.575 -23.340 -15.628 1.00 0.00 H new ATOM 0 H2 MET A 1 -13.556 -22.769 -14.396 1.00 0.00 H new ATOM 0 H3 MET A 1 -13.578 -21.994 -15.907 1.00 0.00 H new ATOM 0 HA MET A 1 -12.787 -24.819 -15.553 1.00 0.00 H new ATOM 0 HB2 MET A 1 -12.503 -22.750 -17.791 1.00 0.00 H new ATOM 0 HB3 MET A 1 -11.582 -24.241 -17.780 1.00 0.00 H new ATOM 0 HG2 MET A 1 -14.616 -24.019 -17.667 1.00 0.00 H new ATOM 0 HG3 MET A 1 -13.683 -24.448 -19.086 1.00 0.00 H new ATOM 0 HE1 MET A 1 -15.946 -27.484 -17.809 1.00 0.00 H new ATOM 0 HE2 MET A 1 -16.219 -25.777 -17.386 1.00 0.00 H new ATOM 0 HE3 MET A 1 -15.775 -26.221 -19.051 1.00 0.00 H new ATOM 20 N LYS A 2 -10.929 -22.090 -15.529 1.00 0.00 N ATOM 21 CA LYS A 2 -9.637 -21.570 -15.019 1.00 0.00 C ATOM 22 C LYS A 2 -9.617 -20.044 -15.026 1.00 0.00 C ATOM 23 O LYS A 2 -8.741 -19.431 -14.449 1.00 0.00 O ATOM 24 CB LYS A 2 -8.512 -22.086 -15.931 1.00 0.00 C ATOM 25 CG LYS A 2 -7.163 -21.869 -15.238 1.00 0.00 C ATOM 26 CD LYS A 2 -6.067 -22.571 -16.044 1.00 0.00 C ATOM 27 CE LYS A 2 -4.751 -22.503 -15.267 1.00 0.00 C ATOM 28 NZ LYS A 2 -4.487 -21.110 -14.810 1.00 0.00 N ATOM 0 H LYS A 2 -11.521 -21.409 -16.005 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.499 -21.912 -13.993 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.658 -23.145 -16.146 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.532 -21.561 -16.886 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.948 -20.803 -15.159 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.194 -22.264 -14.222 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.342 -23.610 -16.227 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.953 -22.095 -17.018 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.794 -23.172 -14.408 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.931 -22.847 -15.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.478 -21.006 -14.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.739 -20.443 -15.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.059 -20.908 -13.965 1.00 0.00 H new ATOM 42 N GLU A 3 -10.586 -19.454 -15.681 1.00 0.00 N ATOM 43 CA GLU A 3 -10.633 -17.966 -15.732 1.00 0.00 C ATOM 44 C GLU A 3 -10.398 -17.373 -14.346 1.00 0.00 C ATOM 45 O GLU A 3 -10.961 -17.832 -13.373 1.00 0.00 O ATOM 46 CB GLU A 3 -12.028 -17.541 -16.221 1.00 0.00 C ATOM 47 CG GLU A 3 -13.088 -18.085 -15.258 1.00 0.00 C ATOM 48 CD GLU A 3 -14.467 -17.991 -15.917 1.00 0.00 C ATOM 49 OE1 GLU A 3 -14.628 -17.075 -16.706 1.00 0.00 O ATOM 50 OE2 GLU A 3 -15.279 -18.842 -15.594 1.00 0.00 O ATOM 0 H GLU A 3 -11.337 -19.934 -16.176 1.00 0.00 H new ATOM 0 HA GLU A 3 -9.855 -17.606 -16.406 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -12.092 -16.454 -16.275 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -12.205 -17.921 -17.227 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.865 -19.121 -15.001 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -13.077 -17.516 -14.328 1.00 0.00 H new ATOM 57 N THR A 4 -9.572 -16.360 -14.280 1.00 0.00 N ATOM 58 CA THR A 4 -9.298 -15.737 -12.958 1.00 0.00 C ATOM 59 C THR A 4 -8.648 -14.365 -13.107 1.00 0.00 C ATOM 60 O THR A 4 -7.703 -14.201 -13.848 1.00 0.00 O ATOM 61 CB THR A 4 -8.324 -16.650 -12.195 1.00 0.00 C ATOM 62 OG1 THR A 4 -8.990 -17.889 -12.068 1.00 0.00 O ATOM 63 CG2 THR A 4 -8.126 -16.170 -10.749 1.00 0.00 C ATOM 0 H THR A 4 -9.084 -15.945 -15.074 1.00 0.00 H new ATOM 0 HA THR A 4 -10.243 -15.615 -12.428 1.00 0.00 H new ATOM 0 HB THR A 4 -7.368 -16.678 -12.719 1.00 0.00 H new ATOM 0 HG1 THR A 4 -9.958 -17.747 -12.118 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.432 -16.836 -10.236 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.721 -15.158 -10.754 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.084 -16.175 -10.230 1.00 0.00 H new ATOM 71 N ARG A 5 -9.186 -13.396 -12.404 1.00 0.00 N ATOM 72 CA ARG A 5 -8.618 -12.012 -12.475 1.00 0.00 C ATOM 73 C ARG A 5 -7.715 -11.815 -11.264 1.00 0.00 C ATOM 74 O ARG A 5 -7.678 -12.655 -10.386 1.00 0.00 O ATOM 75 CB ARG A 5 -9.786 -10.964 -12.475 1.00 0.00 C ATOM 76 CG ARG A 5 -11.108 -11.623 -12.931 1.00 0.00 C ATOM 77 CD ARG A 5 -10.978 -12.103 -14.386 1.00 0.00 C ATOM 78 NE ARG A 5 -12.152 -12.979 -14.713 1.00 0.00 N ATOM 79 CZ ARG A 5 -13.212 -12.464 -15.287 1.00 0.00 C ATOM 80 NH1 ARG A 5 -13.862 -11.510 -14.676 1.00 0.00 N ATOM 81 NH2 ARG A 5 -13.583 -12.923 -16.451 1.00 0.00 N ATOM 0 H ARG A 5 -9.991 -13.503 -11.787 1.00 0.00 H new ATOM 0 HA ARG A 5 -8.042 -11.874 -13.390 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.907 -10.547 -11.475 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.538 -10.135 -13.139 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.348 -12.465 -12.281 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -11.928 -10.910 -12.846 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.944 -11.250 -15.063 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.047 -12.654 -14.520 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.125 -13.974 -14.489 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.543 -11.177 -13.766 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.689 -11.098 -15.109 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.051 -13.670 -16.898 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.405 -12.535 -16.914 1.00 0.00 H new ATOM 95 N TYR A 6 -6.997 -10.723 -11.217 1.00 0.00 N ATOM 96 CA TYR A 6 -6.091 -10.505 -10.036 1.00 0.00 C ATOM 97 C TYR A 6 -5.937 -9.015 -9.704 1.00 0.00 C ATOM 98 O TYR A 6 -6.484 -8.169 -10.386 1.00 0.00 O ATOM 99 CB TYR A 6 -4.710 -11.098 -10.416 1.00 0.00 C ATOM 100 CG TYR A 6 -4.921 -12.349 -11.297 1.00 0.00 C ATOM 101 CD1 TYR A 6 -5.119 -13.591 -10.723 1.00 0.00 C ATOM 102 CD2 TYR A 6 -4.927 -12.245 -12.675 1.00 0.00 C ATOM 103 CE1 TYR A 6 -5.318 -14.704 -11.512 1.00 0.00 C ATOM 104 CE2 TYR A 6 -5.123 -13.363 -13.461 1.00 0.00 C ATOM 105 CZ TYR A 6 -5.319 -14.599 -12.886 1.00 0.00 C ATOM 106 OH TYR A 6 -5.508 -15.716 -13.674 1.00 0.00 O ATOM 0 H TYR A 6 -6.993 -9.986 -11.923 1.00 0.00 H new ATOM 0 HA TYR A 6 -6.513 -10.986 -9.154 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -4.117 -10.357 -10.952 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -4.154 -11.361 -9.516 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.118 -13.690 -9.648 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.777 -11.282 -13.141 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.475 -15.667 -11.049 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.123 -13.267 -14.537 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.333 -15.615 -14.193 1.00 0.00 H new ATOM 116 N CYS A 7 -5.183 -8.710 -8.646 1.00 0.00 N ATOM 117 CA CYS A 7 -4.999 -7.277 -8.280 1.00 0.00 C ATOM 118 C CYS A 7 -4.554 -6.553 -9.498 1.00 0.00 C ATOM 119 O CYS A 7 -3.540 -6.884 -10.081 1.00 0.00 O ATOM 120 CB CYS A 7 -3.923 -7.140 -7.169 1.00 0.00 C ATOM 121 SG CYS A 7 -3.268 -5.506 -6.813 1.00 0.00 S ATOM 0 H CYS A 7 -4.707 -9.384 -8.047 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.934 -6.862 -7.903 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.346 -7.537 -6.246 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.085 -7.783 -7.437 1.00 0.00 H new ATOM 126 N ALA A 8 -5.305 -5.589 -9.879 1.00 0.00 N ATOM 127 CA ALA A 8 -4.936 -4.835 -11.074 1.00 0.00 C ATOM 128 C ALA A 8 -3.434 -4.525 -11.140 1.00 0.00 C ATOM 129 O ALA A 8 -2.893 -4.449 -12.221 1.00 0.00 O ATOM 130 CB ALA A 8 -5.725 -3.512 -11.086 1.00 0.00 C ATOM 0 H ALA A 8 -6.162 -5.289 -9.414 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.177 -5.450 -11.941 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.459 -2.938 -11.974 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.794 -3.726 -11.099 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.481 -2.935 -10.194 1.00 0.00 H new ATOM 136 N VAL A 9 -2.755 -4.409 -9.995 1.00 0.00 N ATOM 137 CA VAL A 9 -1.282 -4.096 -10.096 1.00 0.00 C ATOM 138 C VAL A 9 -0.442 -4.331 -8.819 1.00 0.00 C ATOM 139 O VAL A 9 0.717 -4.679 -8.922 1.00 0.00 O ATOM 140 CB VAL A 9 -1.194 -2.548 -10.358 1.00 0.00 C ATOM 141 CG1 VAL A 9 0.245 -2.022 -10.060 1.00 0.00 C ATOM 142 CG2 VAL A 9 -1.571 -2.214 -11.826 1.00 0.00 C ATOM 0 H VAL A 9 -3.136 -4.512 -9.054 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.883 -4.758 -10.865 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.902 -2.057 -9.690 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.286 -0.949 -10.247 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.496 -2.218 -9.018 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.960 -2.531 -10.707 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.503 -1.138 -11.983 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.885 -2.724 -12.503 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.590 -2.546 -12.024 1.00 0.00 H new ATOM 152 N CYS A 10 -1.021 -4.152 -7.658 1.00 0.00 N ATOM 153 CA CYS A 10 -0.187 -4.357 -6.378 1.00 0.00 C ATOM 154 C CYS A 10 -0.278 -5.721 -5.624 1.00 0.00 C ATOM 155 O CYS A 10 0.101 -5.770 -4.472 1.00 0.00 O ATOM 156 CB CYS A 10 -0.511 -3.165 -5.387 1.00 0.00 C ATOM 157 SG CYS A 10 -2.231 -2.579 -5.230 1.00 0.00 S ATOM 0 H CYS A 10 -1.995 -3.883 -7.516 1.00 0.00 H new ATOM 0 HA CYS A 10 0.843 -4.372 -6.735 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.174 -3.463 -4.394 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.099 -2.313 -5.688 1.00 0.00 H new ATOM 162 N ASN A 11 -0.753 -6.799 -6.223 1.00 0.00 N ATOM 163 CA ASN A 11 -0.785 -8.055 -5.417 1.00 0.00 C ATOM 164 C ASN A 11 -1.071 -9.291 -6.265 1.00 0.00 C ATOM 165 O ASN A 11 -0.183 -9.814 -6.908 1.00 0.00 O ATOM 166 CB ASN A 11 -1.830 -7.908 -4.286 1.00 0.00 C ATOM 167 CG ASN A 11 -2.189 -9.278 -3.685 1.00 0.00 C ATOM 168 OD1 ASN A 11 -1.328 -10.253 -3.776 1.00 0.00 O flip ATOM 169 ND2 ASN A 11 -3.254 -9.468 -3.131 1.00 0.00 N flip ATOM 0 H ASN A 11 -1.100 -6.858 -7.180 1.00 0.00 H new ATOM 0 HA ASN A 11 0.206 -8.204 -4.988 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.437 -7.256 -3.506 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.729 -7.431 -4.677 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.932 -8.710 -3.056 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.469 -10.386 -2.741 1.00 0.00 H new ATOM 176 N ASP A 12 -2.300 -9.710 -6.279 1.00 0.00 N ATOM 177 CA ASP A 12 -2.662 -10.916 -7.075 1.00 0.00 C ATOM 178 C ASP A 12 -4.153 -11.206 -6.949 1.00 0.00 C ATOM 179 O ASP A 12 -4.947 -10.301 -6.819 1.00 0.00 O ATOM 180 CB ASP A 12 -1.878 -12.152 -6.522 1.00 0.00 C ATOM 181 CG ASP A 12 -1.762 -13.212 -7.621 1.00 0.00 C ATOM 182 OD1 ASP A 12 -2.664 -13.245 -8.440 1.00 0.00 O ATOM 183 OD2 ASP A 12 -0.773 -13.926 -7.581 1.00 0.00 O ATOM 0 H ASP A 12 -3.072 -9.273 -5.775 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.410 -10.732 -8.119 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.886 -11.848 -6.188 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.393 -12.566 -5.655 1.00 0.00 H new ATOM 188 N TYR A 13 -4.497 -12.484 -6.950 1.00 0.00 N ATOM 189 CA TYR A 13 -5.938 -12.880 -6.834 1.00 0.00 C ATOM 190 C TYR A 13 -6.747 -11.886 -6.026 1.00 0.00 C ATOM 191 O TYR A 13 -6.717 -11.874 -4.811 1.00 0.00 O ATOM 192 CB TYR A 13 -6.038 -14.226 -6.151 1.00 0.00 C ATOM 193 CG TYR A 13 -5.170 -15.254 -6.887 1.00 0.00 C ATOM 194 CD1 TYR A 13 -5.644 -15.898 -8.015 1.00 0.00 C ATOM 195 CD2 TYR A 13 -3.916 -15.579 -6.412 1.00 0.00 C ATOM 196 CE1 TYR A 13 -4.877 -16.852 -8.652 1.00 0.00 C ATOM 197 CE2 TYR A 13 -3.149 -16.532 -7.051 1.00 0.00 C ATOM 198 CZ TYR A 13 -3.624 -17.176 -8.175 1.00 0.00 C ATOM 199 OH TYR A 13 -2.856 -18.128 -8.815 1.00 0.00 O ATOM 0 H TYR A 13 -3.841 -13.261 -7.026 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.341 -12.914 -7.846 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.715 -14.141 -5.113 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.076 -14.559 -6.135 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.622 -15.652 -8.401 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.531 -15.083 -5.533 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.261 -17.349 -9.531 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.169 -16.776 -6.668 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.002 -18.230 -8.345 1.00 0.00 H new ATOM 209 N ALA A 14 -7.446 -11.080 -6.730 1.00 0.00 N ATOM 210 CA ALA A 14 -8.285 -10.057 -6.084 1.00 0.00 C ATOM 211 C ALA A 14 -9.474 -10.690 -5.387 1.00 0.00 C ATOM 212 O ALA A 14 -10.077 -11.617 -5.890 1.00 0.00 O ATOM 213 CB ALA A 14 -8.784 -9.084 -7.180 1.00 0.00 C ATOM 0 H ALA A 14 -7.477 -11.081 -7.750 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.698 -9.528 -5.333 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.409 -8.315 -6.727 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.929 -8.616 -7.668 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.366 -9.635 -7.919 1.00 0.00 H new ATOM 219 N SER A 15 -9.789 -10.175 -4.238 1.00 0.00 N ATOM 220 CA SER A 15 -10.943 -10.735 -3.488 1.00 0.00 C ATOM 221 C SER A 15 -12.233 -10.552 -4.289 1.00 0.00 C ATOM 222 O SER A 15 -13.222 -11.214 -4.041 1.00 0.00 O ATOM 223 CB SER A 15 -11.059 -9.987 -2.132 1.00 0.00 C ATOM 224 OG SER A 15 -10.436 -10.863 -1.201 1.00 0.00 O ATOM 0 H SER A 15 -9.305 -9.399 -3.788 1.00 0.00 H new ATOM 0 HA SER A 15 -10.789 -11.801 -3.319 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.558 -9.019 -2.166 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.100 -9.799 -1.868 1.00 0.00 H new ATOM 0 HG SER A 15 -11.082 -11.119 -0.510 1.00 0.00 H new ATOM 230 N GLY A 16 -12.195 -9.650 -5.238 1.00 0.00 N ATOM 231 CA GLY A 16 -13.408 -9.399 -6.077 1.00 0.00 C ATOM 232 C GLY A 16 -13.435 -7.946 -6.547 1.00 0.00 C ATOM 233 O GLY A 16 -12.446 -7.247 -6.469 1.00 0.00 O ATOM 0 H GLY A 16 -11.381 -9.079 -5.468 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.408 -10.067 -6.938 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.308 -9.620 -5.503 1.00 0.00 H new ATOM 237 N TYR A 17 -14.570 -7.524 -7.033 1.00 0.00 N ATOM 238 CA TYR A 17 -14.692 -6.118 -7.516 1.00 0.00 C ATOM 239 C TYR A 17 -15.082 -5.192 -6.356 1.00 0.00 C ATOM 240 O TYR A 17 -16.197 -5.234 -5.874 1.00 0.00 O ATOM 241 CB TYR A 17 -15.804 -6.083 -8.626 1.00 0.00 C ATOM 242 CG TYR A 17 -15.264 -5.412 -9.909 1.00 0.00 C ATOM 243 CD1 TYR A 17 -14.109 -5.873 -10.516 1.00 0.00 C ATOM 244 CD2 TYR A 17 -15.935 -4.346 -10.479 1.00 0.00 C ATOM 245 CE1 TYR A 17 -13.638 -5.280 -11.671 1.00 0.00 C ATOM 246 CE2 TYR A 17 -15.462 -3.755 -11.632 1.00 0.00 C ATOM 247 CZ TYR A 17 -14.311 -4.217 -12.238 1.00 0.00 C ATOM 248 OH TYR A 17 -13.841 -3.626 -13.393 1.00 0.00 O ATOM 0 H TYR A 17 -15.415 -8.089 -7.117 1.00 0.00 H new ATOM 0 HA TYR A 17 -13.740 -5.775 -7.920 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -16.135 -7.097 -8.850 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -16.674 -5.537 -8.261 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.571 -6.704 -10.083 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -16.837 -3.973 -10.017 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -12.736 -5.651 -12.134 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -15.997 -2.923 -12.065 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.237 -2.890 -13.161 1.00 0.00 H new ATOM 258 N HIS A 18 -14.148 -4.372 -5.929 1.00 0.00 N ATOM 259 CA HIS A 18 -14.438 -3.426 -4.796 1.00 0.00 C ATOM 260 C HIS A 18 -13.853 -2.057 -5.104 1.00 0.00 C ATOM 261 O HIS A 18 -13.737 -1.217 -4.232 1.00 0.00 O ATOM 262 CB HIS A 18 -13.784 -3.975 -3.472 1.00 0.00 C ATOM 263 CG HIS A 18 -13.318 -5.421 -3.660 1.00 0.00 C ATOM 264 ND1 HIS A 18 -12.123 -5.781 -3.816 1.00 0.00 N ATOM 265 CD2 HIS A 18 -14.055 -6.589 -3.648 1.00 0.00 C ATOM 266 CE1 HIS A 18 -12.032 -7.045 -3.896 1.00 0.00 C ATOM 267 NE2 HIS A 18 -13.217 -7.649 -3.801 1.00 0.00 N ATOM 0 H HIS A 18 -13.204 -4.315 -6.311 1.00 0.00 H new ATOM 0 HA HIS A 18 -15.518 -3.342 -4.670 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -12.938 -3.348 -3.191 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -14.504 -3.923 -2.656 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -11.331 -5.141 -3.871 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -15.127 -6.651 -3.535 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -11.099 -7.572 -4.026 1.00 0.00 H new ATOM 275 N TYR A 19 -13.501 -1.851 -6.339 1.00 0.00 N ATOM 276 CA TYR A 19 -12.921 -0.546 -6.716 1.00 0.00 C ATOM 277 C TYR A 19 -13.096 -0.314 -8.211 1.00 0.00 C ATOM 278 O TYR A 19 -12.419 0.506 -8.799 1.00 0.00 O ATOM 279 CB TYR A 19 -11.411 -0.622 -6.405 1.00 0.00 C ATOM 280 CG TYR A 19 -11.185 -0.345 -4.939 1.00 0.00 C ATOM 281 CD1 TYR A 19 -11.104 0.938 -4.485 1.00 0.00 C ATOM 282 CD2 TYR A 19 -11.133 -1.380 -4.042 1.00 0.00 C ATOM 283 CE1 TYR A 19 -11.002 1.188 -3.134 1.00 0.00 C ATOM 284 CE2 TYR A 19 -11.015 -1.132 -2.701 1.00 0.00 C ATOM 285 CZ TYR A 19 -10.953 0.154 -2.234 1.00 0.00 C ATOM 286 OH TYR A 19 -10.843 0.406 -0.882 1.00 0.00 O ATOM 0 H TYR A 19 -13.591 -2.528 -7.097 1.00 0.00 H new ATOM 0 HA TYR A 19 -13.409 0.263 -6.172 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -11.025 -1.608 -6.664 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -10.867 0.102 -7.011 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -11.120 1.760 -5.186 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -11.186 -2.399 -4.396 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -10.960 2.208 -2.780 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -10.970 -1.957 -2.006 1.00 0.00 H new ATOM 0 HH TYR A 19 -10.028 -0.014 -0.536 1.00 0.00 H new ATOM 296 N GLY A 20 -14.013 -1.031 -8.798 1.00 0.00 N ATOM 297 CA GLY A 20 -14.242 -0.869 -10.257 1.00 0.00 C ATOM 298 C GLY A 20 -13.195 -1.696 -10.991 1.00 0.00 C ATOM 299 O GLY A 20 -13.077 -1.649 -12.200 1.00 0.00 O ATOM 0 H GLY A 20 -14.609 -1.716 -8.334 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.246 -1.200 -10.525 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.166 0.181 -10.541 1.00 0.00 H new ATOM 303 N VAL A 21 -12.449 -2.444 -10.213 1.00 0.00 N ATOM 304 CA VAL A 21 -11.383 -3.307 -10.786 1.00 0.00 C ATOM 305 C VAL A 21 -11.200 -4.526 -9.922 1.00 0.00 C ATOM 306 O VAL A 21 -11.437 -4.478 -8.734 1.00 0.00 O ATOM 307 CB VAL A 21 -10.022 -2.523 -10.757 1.00 0.00 C ATOM 308 CG1 VAL A 21 -9.914 -1.585 -11.961 1.00 0.00 C ATOM 309 CG2 VAL A 21 -9.942 -1.701 -9.453 1.00 0.00 C ATOM 0 H VAL A 21 -12.539 -2.490 -9.198 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.664 -3.587 -11.801 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.200 -3.237 -10.801 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.964 -1.051 -11.922 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.966 -2.167 -12.881 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.734 -0.868 -11.938 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.000 -1.154 -9.425 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.772 -0.996 -9.416 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.997 -2.372 -8.596 1.00 0.00 H new ATOM 319 N TRP A 22 -10.796 -5.605 -10.519 1.00 0.00 N ATOM 320 CA TRP A 22 -10.596 -6.814 -9.685 1.00 0.00 C ATOM 321 C TRP A 22 -9.408 -6.495 -8.840 1.00 0.00 C ATOM 322 O TRP A 22 -8.292 -6.861 -9.150 1.00 0.00 O ATOM 323 CB TRP A 22 -10.285 -8.033 -10.563 1.00 0.00 C ATOM 324 CG TRP A 22 -11.433 -8.265 -11.535 1.00 0.00 C ATOM 325 CD1 TRP A 22 -11.394 -7.918 -12.797 1.00 0.00 C ATOM 326 CD2 TRP A 22 -12.586 -8.799 -11.221 1.00 0.00 C ATOM 327 NE1 TRP A 22 -12.609 -8.261 -13.261 1.00 0.00 N ATOM 328 CE2 TRP A 22 -13.432 -8.835 -12.313 1.00 0.00 C ATOM 329 CE3 TRP A 22 -13.012 -9.294 -10.005 1.00 0.00 C ATOM 330 CZ2 TRP A 22 -14.700 -9.366 -12.189 1.00 0.00 C ATOM 331 CZ3 TRP A 22 -14.282 -9.824 -9.881 1.00 0.00 C ATOM 332 CH2 TRP A 22 -15.126 -9.859 -10.974 1.00 0.00 C ATOM 0 H TRP A 22 -10.601 -5.704 -11.515 1.00 0.00 H new ATOM 0 HA TRP A 22 -11.484 -7.055 -9.100 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -9.357 -7.872 -11.112 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -10.138 -8.915 -9.940 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -10.578 -7.463 -13.338 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -12.897 -8.110 -14.228 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -12.352 -9.267 -9.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -15.359 -9.395 -13.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -14.615 -10.211 -8.929 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -16.119 -10.272 -10.877 1.00 0.00 H new ATOM 343 N SER A 23 -9.669 -5.795 -7.780 1.00 0.00 N ATOM 344 CA SER A 23 -8.584 -5.395 -6.866 1.00 0.00 C ATOM 345 C SER A 23 -8.402 -6.300 -5.676 1.00 0.00 C ATOM 346 O SER A 23 -9.253 -7.055 -5.283 1.00 0.00 O ATOM 347 CB SER A 23 -8.911 -3.953 -6.362 1.00 0.00 C ATOM 348 OG SER A 23 -10.264 -3.756 -6.735 1.00 0.00 O ATOM 0 H SER A 23 -10.600 -5.481 -7.508 1.00 0.00 H new ATOM 0 HA SER A 23 -7.650 -5.453 -7.424 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.778 -3.868 -5.283 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.258 -3.212 -6.823 1.00 0.00 H new ATOM 0 HG SER A 23 -10.331 -3.715 -7.712 1.00 0.00 H new ATOM 354 N CYS A 24 -7.261 -6.155 -5.156 1.00 0.00 N ATOM 355 CA CYS A 24 -6.809 -6.898 -3.989 1.00 0.00 C ATOM 356 C CYS A 24 -7.827 -6.924 -2.853 1.00 0.00 C ATOM 357 O CYS A 24 -8.963 -6.516 -2.991 1.00 0.00 O ATOM 358 CB CYS A 24 -5.592 -6.081 -3.535 1.00 0.00 C ATOM 359 SG CYS A 24 -5.596 -4.341 -4.091 1.00 0.00 S ATOM 0 H CYS A 24 -6.566 -5.502 -5.517 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.621 -7.944 -4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.543 -6.101 -2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.688 -6.565 -3.904 1.00 0.00 H new ATOM 364 N GLU A 25 -7.350 -7.423 -1.739 1.00 0.00 N ATOM 365 CA GLU A 25 -8.172 -7.530 -0.519 1.00 0.00 C ATOM 366 C GLU A 25 -7.442 -6.785 0.585 1.00 0.00 C ATOM 367 O GLU A 25 -8.041 -6.228 1.484 1.00 0.00 O ATOM 368 CB GLU A 25 -8.293 -9.020 -0.139 1.00 0.00 C ATOM 369 CG GLU A 25 -9.460 -9.201 0.836 1.00 0.00 C ATOM 370 CD GLU A 25 -9.130 -8.507 2.159 1.00 0.00 C ATOM 371 OE1 GLU A 25 -7.986 -8.630 2.565 1.00 0.00 O ATOM 372 OE2 GLU A 25 -10.041 -7.892 2.690 1.00 0.00 O ATOM 0 H GLU A 25 -6.396 -7.767 -1.634 1.00 0.00 H new ATOM 0 HA GLU A 25 -9.167 -7.112 -0.671 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.454 -9.623 -1.033 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.366 -9.367 0.317 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.372 -8.782 0.411 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.645 -10.262 1.005 1.00 0.00 H new ATOM 379 N GLY A 26 -6.126 -6.792 0.473 1.00 0.00 N ATOM 380 CA GLY A 26 -5.273 -6.098 1.482 1.00 0.00 C ATOM 381 C GLY A 26 -4.885 -4.724 0.952 1.00 0.00 C ATOM 382 O GLY A 26 -5.200 -3.722 1.563 1.00 0.00 O ATOM 0 H GLY A 26 -5.613 -7.252 -0.279 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.812 -5.998 2.424 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.379 -6.687 1.687 1.00 0.00 H new ATOM 386 N CYS A 27 -4.198 -4.677 -0.184 1.00 0.00 N ATOM 387 CA CYS A 27 -3.825 -3.341 -0.700 1.00 0.00 C ATOM 388 C CYS A 27 -5.115 -2.502 -0.817 1.00 0.00 C ATOM 389 O CYS A 27 -5.089 -1.296 -0.739 1.00 0.00 O ATOM 390 CB CYS A 27 -3.094 -3.453 -2.098 1.00 0.00 C ATOM 391 SG CYS A 27 -2.609 -5.090 -2.736 1.00 0.00 S ATOM 0 H CYS A 27 -3.900 -5.478 -0.740 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.125 -2.860 -0.017 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.744 -2.993 -2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.191 -2.845 -2.043 1.00 0.00 H new ATOM 396 N LYS A 28 -6.224 -3.185 -1.019 1.00 0.00 N ATOM 397 CA LYS A 28 -7.525 -2.463 -1.135 1.00 0.00 C ATOM 398 C LYS A 28 -7.681 -1.626 0.130 1.00 0.00 C ATOM 399 O LYS A 28 -8.127 -0.497 0.095 1.00 0.00 O ATOM 400 CB LYS A 28 -8.672 -3.559 -1.253 1.00 0.00 C ATOM 401 CG LYS A 28 -9.719 -3.454 -0.092 1.00 0.00 C ATOM 402 CD LYS A 28 -10.929 -4.346 -0.411 1.00 0.00 C ATOM 403 CE LYS A 28 -12.094 -3.960 0.505 1.00 0.00 C ATOM 404 NZ LYS A 28 -11.717 -4.146 1.934 1.00 0.00 N ATOM 0 H LYS A 28 -6.278 -4.200 -1.107 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.576 -1.810 -2.007 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.182 -3.446 -2.210 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.224 -4.553 -1.246 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.265 -3.762 0.850 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.039 -2.419 0.031 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.217 -4.228 -1.456 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.670 -5.395 -0.268 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.374 -2.922 0.329 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.966 -4.570 0.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.565 -4.062 2.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.296 -5.088 2.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.027 -3.418 2.208 1.00 0.00 H new ATOM 418 N ALA A 29 -7.300 -2.224 1.226 1.00 0.00 N ATOM 419 CA ALA A 29 -7.396 -1.526 2.517 1.00 0.00 C ATOM 420 C ALA A 29 -6.461 -0.320 2.513 1.00 0.00 C ATOM 421 O ALA A 29 -6.837 0.767 2.895 1.00 0.00 O ATOM 422 CB ALA A 29 -6.976 -2.537 3.636 1.00 0.00 C ATOM 0 H ALA A 29 -6.926 -3.172 1.272 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.411 -1.172 2.695 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.037 -2.049 4.609 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.645 -3.397 3.619 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.953 -2.870 3.460 1.00 0.00 H new ATOM 428 N PHE A 30 -5.259 -0.551 2.072 1.00 0.00 N ATOM 429 CA PHE A 30 -4.269 0.548 2.021 1.00 0.00 C ATOM 430 C PHE A 30 -4.810 1.696 1.202 1.00 0.00 C ATOM 431 O PHE A 30 -4.776 2.836 1.604 1.00 0.00 O ATOM 432 CB PHE A 30 -2.998 0.011 1.328 1.00 0.00 C ATOM 433 CG PHE A 30 -2.043 1.169 1.017 1.00 0.00 C ATOM 434 CD1 PHE A 30 -2.231 1.944 -0.120 1.00 0.00 C ATOM 435 CD2 PHE A 30 -1.008 1.477 1.877 1.00 0.00 C ATOM 436 CE1 PHE A 30 -1.400 3.010 -0.384 1.00 0.00 C ATOM 437 CE2 PHE A 30 -0.179 2.546 1.611 1.00 0.00 C ATOM 438 CZ PHE A 30 -0.376 3.312 0.482 1.00 0.00 C ATOM 0 H PHE A 30 -4.922 -1.456 1.745 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.054 0.897 3.031 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.503 -0.717 1.971 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -3.267 -0.507 0.407 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.035 1.709 -0.802 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.847 0.878 2.761 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.553 3.608 -1.270 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.627 2.784 2.289 1.00 0.00 H new ATOM 0 HZ PHE A 30 0.274 4.150 0.278 1.00 0.00 H new ATOM 448 N PHE A 31 -5.291 1.367 0.062 1.00 0.00 N ATOM 449 CA PHE A 31 -5.845 2.410 -0.822 1.00 0.00 C ATOM 450 C PHE A 31 -6.968 3.169 -0.146 1.00 0.00 C ATOM 451 O PHE A 31 -6.985 4.381 -0.163 1.00 0.00 O ATOM 452 CB PHE A 31 -6.374 1.707 -2.085 1.00 0.00 C ATOM 453 CG PHE A 31 -6.831 2.741 -3.128 1.00 0.00 C ATOM 454 CD1 PHE A 31 -5.968 3.703 -3.592 1.00 0.00 C ATOM 455 CD2 PHE A 31 -8.122 2.714 -3.612 1.00 0.00 C ATOM 456 CE1 PHE A 31 -6.387 4.619 -4.512 1.00 0.00 C ATOM 457 CE2 PHE A 31 -8.560 3.639 -4.535 1.00 0.00 C ATOM 458 CZ PHE A 31 -7.690 4.591 -4.994 1.00 0.00 C ATOM 0 H PHE A 31 -5.328 0.416 -0.306 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.069 3.135 -1.068 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -5.594 1.074 -2.509 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -7.207 1.054 -1.823 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -4.952 3.735 -3.227 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -8.803 1.953 -3.261 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -5.700 5.372 -4.869 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -9.579 3.613 -4.892 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.014 5.316 -5.726 1.00 0.00 H new ATOM 468 N LYS A 32 -7.881 2.462 0.439 1.00 0.00 N ATOM 469 CA LYS A 32 -9.001 3.162 1.115 1.00 0.00 C ATOM 470 C LYS A 32 -8.505 3.796 2.397 1.00 0.00 C ATOM 471 O LYS A 32 -9.242 4.467 3.091 1.00 0.00 O ATOM 472 CB LYS A 32 -10.128 2.110 1.428 1.00 0.00 C ATOM 473 CG LYS A 32 -11.426 2.484 0.691 1.00 0.00 C ATOM 474 CD LYS A 32 -12.093 3.661 1.409 1.00 0.00 C ATOM 475 CE LYS A 32 -13.286 4.143 0.583 1.00 0.00 C ATOM 476 NZ LYS A 32 -14.062 2.981 0.065 1.00 0.00 N ATOM 0 H LYS A 32 -7.904 1.443 0.481 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.399 3.947 0.473 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.802 1.116 1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.310 2.070 2.502 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -11.207 2.750 -0.343 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -12.102 1.629 0.664 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -12.422 3.357 2.403 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.378 4.472 1.545 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -13.930 4.774 1.196 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.937 4.755 -0.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -15.031 3.283 -0.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -13.606 2.614 -0.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -14.091 2.233 0.787 1.00 0.00 H new ATOM 490 N ARG A 33 -7.259 3.575 2.690 1.00 0.00 N ATOM 491 CA ARG A 33 -6.697 4.157 3.920 1.00 0.00 C ATOM 492 C ARG A 33 -6.326 5.614 3.701 1.00 0.00 C ATOM 493 O ARG A 33 -6.209 6.363 4.651 1.00 0.00 O ATOM 494 CB ARG A 33 -5.420 3.376 4.300 1.00 0.00 C ATOM 495 CG ARG A 33 -5.130 3.576 5.791 1.00 0.00 C ATOM 496 CD ARG A 33 -3.744 3.013 6.113 1.00 0.00 C ATOM 497 NE ARG A 33 -2.713 3.826 5.403 1.00 0.00 N ATOM 498 CZ ARG A 33 -2.344 4.975 5.903 1.00 0.00 C ATOM 499 NH1 ARG A 33 -3.042 5.494 6.876 1.00 0.00 N ATOM 500 NH2 ARG A 33 -1.289 5.567 5.412 1.00 0.00 N ATOM 0 H ARG A 33 -6.613 3.019 2.130 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.442 4.094 4.713 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.550 2.316 4.082 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.576 3.723 3.704 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.173 4.636 6.043 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.888 3.074 6.392 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.568 3.038 7.188 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.680 1.970 5.803 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.300 3.487 4.534 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.861 5.003 7.234 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.768 6.390 7.278 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.768 5.132 4.651 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.986 6.465 5.790 1.00 0.00 H new ATOM 514 N SER A 34 -6.141 6.014 2.445 1.00 0.00 N ATOM 515 CA SER A 34 -5.770 7.456 2.213 1.00 0.00 C ATOM 516 C SER A 34 -6.291 8.063 0.906 1.00 0.00 C ATOM 517 O SER A 34 -6.469 9.262 0.850 1.00 0.00 O ATOM 518 CB SER A 34 -4.238 7.523 2.155 1.00 0.00 C ATOM 519 OG SER A 34 -3.811 6.587 3.133 1.00 0.00 O ATOM 0 H SER A 34 -6.227 5.431 1.612 1.00 0.00 H new ATOM 0 HA SER A 34 -6.224 8.025 3.024 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.865 7.262 1.165 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.875 8.526 2.378 1.00 0.00 H new ATOM 0 HG SER A 34 -2.978 6.163 2.838 1.00 0.00 H new ATOM 525 N ILE A 35 -6.556 7.242 -0.109 1.00 0.00 N ATOM 526 CA ILE A 35 -7.063 7.813 -1.433 1.00 0.00 C ATOM 527 C ILE A 35 -6.579 9.263 -1.622 1.00 0.00 C ATOM 528 O ILE A 35 -5.451 9.561 -1.305 1.00 0.00 O ATOM 529 CB ILE A 35 -8.618 7.739 -1.518 1.00 0.00 C ATOM 530 CG1 ILE A 35 -9.104 6.351 -1.042 1.00 0.00 C ATOM 531 CG2 ILE A 35 -9.075 7.923 -3.021 1.00 0.00 C ATOM 532 CD1 ILE A 35 -8.836 5.283 -2.147 1.00 0.00 C ATOM 0 H ILE A 35 -6.448 6.228 -0.084 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.652 7.205 -2.239 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.039 8.524 -0.890 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.589 6.072 -0.123 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -10.169 6.389 -0.812 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -10.162 7.871 -3.080 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.738 8.892 -3.388 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -8.641 7.132 -3.633 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.182 4.308 -1.802 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -9.371 5.558 -3.056 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.767 5.236 -2.356 1.00 0.00 H new ATOM 544 N GLN A 36 -7.445 10.128 -2.072 1.00 0.00 N ATOM 545 CA GLN A 36 -7.044 11.545 -2.287 1.00 0.00 C ATOM 546 C GLN A 36 -5.783 11.635 -3.140 1.00 0.00 C ATOM 547 O GLN A 36 -4.838 10.905 -2.959 1.00 0.00 O ATOM 548 CB GLN A 36 -6.770 12.221 -0.957 1.00 0.00 C ATOM 549 CG GLN A 36 -8.071 12.308 -0.156 1.00 0.00 C ATOM 550 CD GLN A 36 -7.828 13.123 1.116 1.00 0.00 C ATOM 551 OE1 GLN A 36 -6.600 13.354 1.496 1.00 0.00 O flip ATOM 552 NE2 GLN A 36 -8.752 13.557 1.774 1.00 0.00 N flip ATOM 0 H GLN A 36 -8.416 9.913 -2.300 1.00 0.00 H new ATOM 0 HA GLN A 36 -7.866 12.043 -2.801 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -6.022 11.659 -0.398 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.363 13.219 -1.120 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -8.851 12.775 -0.757 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -8.421 11.308 0.100 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -9.713 13.380 1.482 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -8.567 14.099 2.618 1.00 0.00 H new ATOM 561 N GLY A 37 -5.774 12.554 -4.026 1.00 0.00 N ATOM 562 CA GLY A 37 -4.572 12.699 -4.900 1.00 0.00 C ATOM 563 C GLY A 37 -3.487 13.463 -4.156 1.00 0.00 C ATOM 564 O GLY A 37 -3.773 14.325 -3.348 1.00 0.00 O ATOM 0 H GLY A 37 -6.530 13.217 -4.198 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.203 11.716 -5.193 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.838 13.226 -5.816 1.00 0.00 H new ATOM 568 N HIS A 38 -2.265 13.138 -4.440 1.00 0.00 N ATOM 569 CA HIS A 38 -1.157 13.834 -3.758 1.00 0.00 C ATOM 570 C HIS A 38 -1.357 13.797 -2.259 1.00 0.00 C ATOM 571 O HIS A 38 -1.221 14.793 -1.576 1.00 0.00 O ATOM 572 CB HIS A 38 -1.126 15.295 -4.228 1.00 0.00 C ATOM 573 CG HIS A 38 0.118 15.983 -3.664 1.00 0.00 C ATOM 574 ND1 HIS A 38 0.950 15.442 -2.906 1.00 0.00 N ATOM 575 CD2 HIS A 38 0.574 17.273 -3.849 1.00 0.00 C ATOM 576 CE1 HIS A 38 1.882 16.242 -2.591 1.00 0.00 C ATOM 577 NE2 HIS A 38 1.728 17.444 -3.148 1.00 0.00 N ATOM 0 H HIS A 38 -1.988 12.423 -5.113 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.217 13.338 -4.000 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.117 15.338 -5.317 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.025 15.815 -3.896 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.092 18.027 -4.454 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.707 15.980 -1.945 1.00 0.00 H new ATOM 0 HE2 HIS A 38 2.319 18.272 -3.069 1.00 0.00 H new ATOM 585 N ASN A 39 -1.679 12.636 -1.777 1.00 0.00 N ATOM 586 CA ASN A 39 -1.902 12.475 -0.320 1.00 0.00 C ATOM 587 C ASN A 39 -0.577 12.361 0.392 1.00 0.00 C ATOM 588 O ASN A 39 0.439 12.105 -0.222 1.00 0.00 O ATOM 589 CB ASN A 39 -2.731 11.213 -0.097 1.00 0.00 C ATOM 590 CG ASN A 39 -2.777 10.863 1.401 1.00 0.00 C ATOM 591 OD1 ASN A 39 -1.705 10.396 1.981 1.00 0.00 O flip ATOM 592 ND2 ASN A 39 -3.791 11.013 2.052 1.00 0.00 N flip ATOM 0 H ASN A 39 -1.798 11.788 -2.331 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.432 13.341 0.078 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.743 11.363 -0.474 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -2.301 10.383 -0.658 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -4.633 11.377 1.607 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.800 10.775 3.044 1.00 0.00 H new ATOM 599 N ASP A 40 -0.598 12.552 1.672 1.00 0.00 N ATOM 600 CA ASP A 40 0.677 12.454 2.424 1.00 0.00 C ATOM 601 C ASP A 40 1.319 11.126 2.146 1.00 0.00 C ATOM 602 O ASP A 40 0.743 10.094 2.416 1.00 0.00 O ATOM 603 CB ASP A 40 0.404 12.559 3.916 1.00 0.00 C ATOM 604 CG ASP A 40 -0.682 11.556 4.309 1.00 0.00 C ATOM 605 OD1 ASP A 40 -1.831 11.865 4.035 1.00 0.00 O ATOM 606 OD2 ASP A 40 -0.303 10.537 4.862 1.00 0.00 O ATOM 0 H ASP A 40 -1.427 12.768 2.226 1.00 0.00 H new ATOM 0 HA ASP A 40 1.337 13.263 2.112 1.00 0.00 H new ATOM 0 HB2 ASP A 40 1.317 12.361 4.478 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.087 13.571 4.168 1.00 0.00 H new ATOM 611 N TYR A 41 2.511 11.160 1.646 1.00 0.00 N ATOM 612 CA TYR A 41 3.191 9.880 1.345 1.00 0.00 C ATOM 613 C TYR A 41 4.700 10.064 1.106 1.00 0.00 C ATOM 614 O TYR A 41 5.440 10.355 2.026 1.00 0.00 O ATOM 615 CB TYR A 41 2.514 9.310 0.063 1.00 0.00 C ATOM 616 CG TYR A 41 1.325 8.456 0.464 1.00 0.00 C ATOM 617 CD1 TYR A 41 1.529 7.275 1.126 1.00 0.00 C ATOM 618 CD2 TYR A 41 0.039 8.888 0.237 1.00 0.00 C ATOM 619 CE1 TYR A 41 0.455 6.530 1.572 1.00 0.00 C ATOM 620 CE2 TYR A 41 -1.034 8.157 0.679 1.00 0.00 C ATOM 621 CZ TYR A 41 -0.834 6.962 1.353 1.00 0.00 C ATOM 622 OH TYR A 41 -1.901 6.213 1.795 1.00 0.00 O ATOM 0 H TYR A 41 3.041 12.006 1.434 1.00 0.00 H new ATOM 0 HA TYR A 41 3.096 9.203 2.194 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.190 10.125 -0.584 1.00 0.00 H new ATOM 0 HB3 TYR A 41 3.228 8.715 -0.506 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.535 6.924 1.300 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.128 9.813 -0.295 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.627 5.602 2.096 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.038 8.513 0.501 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.769 5.275 1.544 1.00 0.00 H new ATOM 632 N MET A 42 5.128 9.887 -0.124 1.00 0.00 N ATOM 633 CA MET A 42 6.553 10.043 -0.419 1.00 0.00 C ATOM 634 C MET A 42 6.825 10.064 -1.907 1.00 0.00 C ATOM 635 O MET A 42 5.977 10.406 -2.708 1.00 0.00 O ATOM 636 CB MET A 42 7.346 8.868 0.255 1.00 0.00 C ATOM 637 CG MET A 42 8.691 9.388 0.802 1.00 0.00 C ATOM 638 SD MET A 42 8.656 10.252 2.393 1.00 0.00 S ATOM 639 CE MET A 42 10.434 10.563 2.525 1.00 0.00 C ATOM 0 H MET A 42 4.539 9.642 -0.920 1.00 0.00 H new ATOM 0 HA MET A 42 6.882 11.001 -0.017 1.00 0.00 H new ATOM 0 HB2 MET A 42 6.757 8.437 1.064 1.00 0.00 H new ATOM 0 HB3 MET A 42 7.521 8.073 -0.470 1.00 0.00 H new ATOM 0 HG2 MET A 42 9.370 8.540 0.892 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.120 10.062 0.060 1.00 0.00 H new ATOM 0 HE1 MET A 42 10.642 11.097 3.452 1.00 0.00 H new ATOM 0 HE2 MET A 42 10.970 9.614 2.525 1.00 0.00 H new ATOM 0 HE3 MET A 42 10.762 11.165 1.678 1.00 0.00 H new ATOM 649 N CYS A 43 8.006 9.684 -2.222 1.00 0.00 N ATOM 650 CA CYS A 43 8.459 9.644 -3.649 1.00 0.00 C ATOM 651 C CYS A 43 7.819 10.784 -4.490 1.00 0.00 C ATOM 652 O CYS A 43 6.954 10.549 -5.309 1.00 0.00 O ATOM 653 CB CYS A 43 8.095 8.255 -4.242 1.00 0.00 C ATOM 654 SG CYS A 43 9.427 7.034 -4.280 1.00 0.00 S ATOM 0 H CYS A 43 8.710 9.388 -1.546 1.00 0.00 H new ATOM 0 HA CYS A 43 9.538 9.796 -3.683 1.00 0.00 H new ATOM 0 HB2 CYS A 43 7.267 7.842 -3.666 1.00 0.00 H new ATOM 0 HB3 CYS A 43 7.733 8.400 -5.260 1.00 0.00 H new ATOM 659 N PRO A 44 8.262 12.017 -4.238 1.00 0.00 N ATOM 660 CA PRO A 44 7.742 13.177 -4.962 1.00 0.00 C ATOM 661 C PRO A 44 8.274 13.208 -6.413 1.00 0.00 C ATOM 662 O PRO A 44 8.616 14.251 -6.933 1.00 0.00 O ATOM 663 CB PRO A 44 8.265 14.415 -4.153 1.00 0.00 C ATOM 664 CG PRO A 44 9.251 13.869 -3.062 1.00 0.00 C ATOM 665 CD PRO A 44 9.259 12.323 -3.188 1.00 0.00 C ATOM 0 HA PRO A 44 6.655 13.160 -5.038 1.00 0.00 H new ATOM 0 HB2 PRO A 44 8.772 15.120 -4.812 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.436 14.951 -3.690 1.00 0.00 H new ATOM 0 HG2 PRO A 44 10.252 14.273 -3.211 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.930 14.173 -2.066 1.00 0.00 H new ATOM 0 HD2 PRO A 44 10.247 11.955 -3.463 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.994 11.849 -2.243 1.00 0.00 H new ATOM 673 N ALA A 45 8.320 12.055 -7.039 1.00 0.00 N ATOM 674 CA ALA A 45 8.820 11.993 -8.440 1.00 0.00 C ATOM 675 C ALA A 45 8.096 10.939 -9.149 1.00 0.00 C ATOM 676 O ALA A 45 7.934 10.981 -10.353 1.00 0.00 O ATOM 677 CB ALA A 45 10.307 11.647 -8.419 1.00 0.00 C ATOM 0 H ALA A 45 8.033 11.162 -6.639 1.00 0.00 H new ATOM 0 HA ALA A 45 8.669 12.951 -8.937 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.684 11.599 -9.441 1.00 0.00 H new ATOM 0 HB2 ALA A 45 10.851 12.413 -7.867 1.00 0.00 H new ATOM 0 HB3 ALA A 45 10.449 10.681 -7.934 1.00 0.00 H new ATOM 683 N THR A 46 7.684 9.985 -8.407 1.00 0.00 N ATOM 684 CA THR A 46 6.950 8.893 -9.004 1.00 0.00 C ATOM 685 C THR A 46 7.734 8.286 -10.172 1.00 0.00 C ATOM 686 O THR A 46 7.370 8.435 -11.318 1.00 0.00 O ATOM 687 CB THR A 46 5.602 9.488 -9.495 1.00 0.00 C ATOM 688 OG1 THR A 46 4.753 9.433 -8.367 1.00 0.00 O ATOM 689 CG2 THR A 46 4.899 8.589 -10.537 1.00 0.00 C ATOM 0 H THR A 46 7.829 9.919 -7.400 1.00 0.00 H new ATOM 0 HA THR A 46 6.786 8.090 -8.285 1.00 0.00 H new ATOM 0 HB THR A 46 5.786 10.472 -9.927 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.933 9.938 -8.550 1.00 0.00 H new ATOM 0 HG21 THR A 46 3.962 9.053 -10.845 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.546 8.465 -11.406 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.693 7.614 -10.096 1.00 0.00 H new ATOM 697 N ASN A 47 8.813 7.627 -9.853 1.00 0.00 N ATOM 698 CA ASN A 47 9.622 7.010 -10.935 1.00 0.00 C ATOM 699 C ASN A 47 10.688 6.071 -10.377 1.00 0.00 C ATOM 700 O ASN A 47 11.833 6.125 -10.780 1.00 0.00 O ATOM 701 CB ASN A 47 10.320 8.137 -11.714 1.00 0.00 C ATOM 702 CG ASN A 47 10.915 7.566 -13.002 1.00 0.00 C ATOM 703 OD1 ASN A 47 10.259 7.490 -14.023 1.00 0.00 O ATOM 704 ND2 ASN A 47 12.153 7.154 -13.000 1.00 0.00 N ATOM 0 H ASN A 47 9.164 7.491 -8.905 1.00 0.00 H new ATOM 0 HA ASN A 47 8.959 6.428 -11.576 1.00 0.00 H new ATOM 0 HB2 ASN A 47 9.608 8.928 -11.948 1.00 0.00 H new ATOM 0 HB3 ASN A 47 11.105 8.585 -11.104 1.00 0.00 H new ATOM 0 HD21 ASN A 47 12.564 6.771 -13.851 1.00 0.00 H new ATOM 0 HD22 ASN A 47 12.709 7.215 -12.147 1.00 0.00 H new ATOM 711 N GLN A 48 10.297 5.223 -9.460 1.00 0.00 N ATOM 712 CA GLN A 48 11.291 4.282 -8.879 1.00 0.00 C ATOM 713 C GLN A 48 10.613 3.206 -8.033 1.00 0.00 C ATOM 714 O GLN A 48 9.404 3.085 -8.023 1.00 0.00 O ATOM 715 CB GLN A 48 12.267 5.079 -7.981 1.00 0.00 C ATOM 716 CG GLN A 48 11.476 5.875 -6.888 1.00 0.00 C ATOM 717 CD GLN A 48 11.325 7.347 -7.307 1.00 0.00 C ATOM 718 OE1 GLN A 48 11.445 7.691 -8.465 1.00 0.00 O ATOM 719 NE2 GLN A 48 11.067 8.241 -6.392 1.00 0.00 N ATOM 0 H GLN A 48 9.348 5.144 -9.096 1.00 0.00 H new ATOM 0 HA GLN A 48 11.821 3.794 -9.697 1.00 0.00 H new ATOM 0 HB2 GLN A 48 12.972 4.398 -7.505 1.00 0.00 H new ATOM 0 HB3 GLN A 48 12.852 5.768 -8.590 1.00 0.00 H new ATOM 0 HG2 GLN A 48 10.492 5.428 -6.743 1.00 0.00 H new ATOM 0 HG3 GLN A 48 11.998 5.813 -5.933 1.00 0.00 H new ATOM 0 HE21 GLN A 48 10.965 7.958 -5.417 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.967 9.222 -6.652 1.00 0.00 H new ATOM 728 N CYS A 49 11.416 2.447 -7.338 1.00 0.00 N ATOM 729 CA CYS A 49 10.859 1.370 -6.480 1.00 0.00 C ATOM 730 C CYS A 49 10.028 0.381 -7.285 1.00 0.00 C ATOM 731 O CYS A 49 9.908 0.486 -8.489 1.00 0.00 O ATOM 732 CB CYS A 49 9.950 2.016 -5.411 1.00 0.00 C ATOM 733 SG CYS A 49 10.516 3.548 -4.651 1.00 0.00 S ATOM 0 H CYS A 49 12.433 2.528 -7.329 1.00 0.00 H new ATOM 0 HA CYS A 49 11.690 0.830 -6.026 1.00 0.00 H new ATOM 0 HB2 CYS A 49 8.978 2.206 -5.867 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.793 1.285 -4.618 1.00 0.00 H new ATOM 738 N THR A 50 9.473 -0.567 -6.582 1.00 0.00 N ATOM 739 CA THR A 50 8.629 -1.604 -7.237 1.00 0.00 C ATOM 740 C THR A 50 7.413 -1.880 -6.370 1.00 0.00 C ATOM 741 O THR A 50 7.406 -1.559 -5.197 1.00 0.00 O ATOM 742 CB THR A 50 9.449 -2.892 -7.369 1.00 0.00 C ATOM 743 OG1 THR A 50 10.595 -2.533 -8.114 1.00 0.00 O ATOM 744 CG2 THR A 50 8.719 -3.915 -8.251 1.00 0.00 C ATOM 0 H THR A 50 9.570 -0.668 -5.572 1.00 0.00 H new ATOM 0 HA THR A 50 8.309 -1.258 -8.220 1.00 0.00 H new ATOM 0 HB THR A 50 9.643 -3.309 -6.381 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.167 -3.320 -8.233 1.00 0.00 H new ATOM 0 HG21 THR A 50 9.320 -4.821 -8.331 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.754 -4.157 -7.805 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.564 -3.494 -9.244 1.00 0.00 H new ATOM 752 N ILE A 51 6.400 -2.472 -6.947 1.00 0.00 N ATOM 753 CA ILE A 51 5.170 -2.773 -6.151 1.00 0.00 C ATOM 754 C ILE A 51 4.564 -4.106 -6.598 1.00 0.00 C ATOM 755 O ILE A 51 4.277 -4.308 -7.761 1.00 0.00 O ATOM 756 CB ILE A 51 4.167 -1.586 -6.372 1.00 0.00 C ATOM 757 CG1 ILE A 51 4.323 -0.534 -5.250 1.00 0.00 C ATOM 758 CG2 ILE A 51 2.695 -2.086 -6.381 1.00 0.00 C ATOM 759 CD1 ILE A 51 3.616 -0.992 -3.942 1.00 0.00 C ATOM 0 H ILE A 51 6.369 -2.758 -7.925 1.00 0.00 H new ATOM 0 HA ILE A 51 5.403 -2.868 -5.091 1.00 0.00 H new ATOM 0 HB ILE A 51 4.399 -1.140 -7.339 1.00 0.00 H new ATOM 0 HG12 ILE A 51 5.381 -0.364 -5.053 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.903 0.417 -5.579 1.00 0.00 H new ATOM 0 HG21 ILE A 51 2.025 -1.241 -6.536 1.00 0.00 H new ATOM 0 HG22 ILE A 51 2.561 -2.808 -7.187 1.00 0.00 H new ATOM 0 HG23 ILE A 51 2.466 -2.560 -5.427 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.744 -0.230 -3.173 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.553 -1.137 -4.135 1.00 0.00 H new ATOM 0 HD13 ILE A 51 4.054 -1.930 -3.601 1.00 0.00 H new ATOM 771 N ASP A 52 4.386 -4.984 -5.651 1.00 0.00 N ATOM 772 CA ASP A 52 3.806 -6.308 -5.971 1.00 0.00 C ATOM 773 C ASP A 52 3.404 -7.032 -4.696 1.00 0.00 C ATOM 774 O ASP A 52 2.518 -7.860 -4.700 1.00 0.00 O ATOM 775 CB ASP A 52 4.879 -7.138 -6.680 1.00 0.00 C ATOM 776 CG ASP A 52 4.245 -8.413 -7.241 1.00 0.00 C ATOM 777 OD1 ASP A 52 3.134 -8.293 -7.732 1.00 0.00 O ATOM 778 OD2 ASP A 52 4.906 -9.433 -7.147 1.00 0.00 O ATOM 0 H ASP A 52 4.619 -4.837 -4.669 1.00 0.00 H new ATOM 0 HA ASP A 52 2.926 -6.176 -6.600 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.330 -6.558 -7.485 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.678 -7.392 -5.983 1.00 0.00 H new ATOM 783 N LYS A 53 4.080 -6.708 -3.626 1.00 0.00 N ATOM 784 CA LYS A 53 3.764 -7.359 -2.322 1.00 0.00 C ATOM 785 C LYS A 53 2.256 -7.490 -2.117 1.00 0.00 C ATOM 786 O LYS A 53 1.474 -6.886 -2.825 1.00 0.00 O ATOM 787 CB LYS A 53 4.344 -6.490 -1.194 1.00 0.00 C ATOM 788 CG LYS A 53 5.870 -6.631 -1.183 1.00 0.00 C ATOM 789 CD LYS A 53 6.427 -5.962 0.075 1.00 0.00 C ATOM 790 CE LYS A 53 7.921 -6.274 0.192 1.00 0.00 C ATOM 791 NZ LYS A 53 8.567 -5.371 1.183 1.00 0.00 N ATOM 0 H LYS A 53 4.835 -6.023 -3.599 1.00 0.00 H new ATOM 0 HA LYS A 53 4.198 -8.359 -2.315 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.064 -5.447 -1.342 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.931 -6.798 -0.233 1.00 0.00 H new ATOM 0 HG2 LYS A 53 6.150 -7.684 -1.204 1.00 0.00 H new ATOM 0 HG3 LYS A 53 6.296 -6.170 -2.074 1.00 0.00 H new ATOM 0 HD2 LYS A 53 6.271 -4.884 0.028 1.00 0.00 H new ATOM 0 HD3 LYS A 53 5.898 -6.322 0.957 1.00 0.00 H new ATOM 0 HE2 LYS A 53 8.059 -7.312 0.494 1.00 0.00 H new ATOM 0 HE3 LYS A 53 8.400 -6.158 -0.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 9.501 -5.079 0.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 7.972 -4.530 1.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 8.680 -5.872 2.087 1.00 0.00 H new ATOM 805 N ASN A 54 1.875 -8.278 -1.135 1.00 0.00 N ATOM 806 CA ASN A 54 0.417 -8.478 -0.851 1.00 0.00 C ATOM 807 C ASN A 54 -0.016 -7.758 0.423 1.00 0.00 C ATOM 808 O ASN A 54 -1.194 -7.644 0.697 1.00 0.00 O ATOM 809 CB ASN A 54 0.181 -9.982 -0.652 1.00 0.00 C ATOM 810 CG ASN A 54 0.869 -10.763 -1.774 1.00 0.00 C ATOM 811 OD1 ASN A 54 2.145 -10.587 -1.980 1.00 0.00 O flip ATOM 812 ND2 ASN A 54 0.251 -11.541 -2.472 1.00 0.00 N flip ATOM 0 H ASN A 54 2.509 -8.789 -0.521 1.00 0.00 H new ATOM 0 HA ASN A 54 -0.159 -8.075 -1.684 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.571 -10.297 0.316 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -0.888 -10.195 -0.649 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -0.747 -11.684 -2.317 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.730 -12.052 -3.214 1.00 0.00 H new ATOM 819 N ARG A 55 0.940 -7.283 1.190 1.00 0.00 N ATOM 820 CA ARG A 55 0.591 -6.572 2.448 1.00 0.00 C ATOM 821 C ARG A 55 0.619 -5.070 2.257 1.00 0.00 C ATOM 822 O ARG A 55 -0.308 -4.480 1.740 1.00 0.00 O ATOM 823 CB ARG A 55 1.635 -6.969 3.516 1.00 0.00 C ATOM 824 CG ARG A 55 1.411 -8.429 3.917 1.00 0.00 C ATOM 825 CD ARG A 55 2.416 -8.810 5.008 1.00 0.00 C ATOM 826 NE ARG A 55 2.066 -8.088 6.264 1.00 0.00 N ATOM 827 CZ ARG A 55 2.940 -8.025 7.231 1.00 0.00 C ATOM 828 NH1 ARG A 55 3.930 -8.875 7.242 1.00 0.00 N ATOM 829 NH2 ARG A 55 2.794 -7.115 8.155 1.00 0.00 N ATOM 0 H ARG A 55 1.938 -7.360 0.995 1.00 0.00 H new ATOM 0 HA ARG A 55 -0.418 -6.851 2.753 1.00 0.00 H new ATOM 0 HB2 ARG A 55 2.643 -6.837 3.123 1.00 0.00 H new ATOM 0 HB3 ARG A 55 1.546 -6.322 4.388 1.00 0.00 H new ATOM 0 HG2 ARG A 55 0.392 -8.567 4.280 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.532 -9.079 3.051 1.00 0.00 H new ATOM 0 HD2 ARG A 55 2.399 -9.887 5.176 1.00 0.00 H new ATOM 0 HD3 ARG A 55 3.428 -8.552 4.695 1.00 0.00 H new ATOM 0 HE ARG A 55 1.152 -7.647 6.367 1.00 0.00 H new ATOM 0 HH11 ARG A 55 4.011 -9.573 6.503 1.00 0.00 H new ATOM 0 HH12 ARG A 55 4.623 -8.841 7.990 1.00 0.00 H new ATOM 0 HH21 ARG A 55 2.007 -6.468 8.114 1.00 0.00 H new ATOM 0 HH22 ARG A 55 3.467 -7.051 8.918 1.00 0.00 H new ATOM 843 N ARG A 56 1.682 -4.504 2.666 1.00 0.00 N ATOM 844 CA ARG A 56 1.851 -3.026 2.545 1.00 0.00 C ATOM 845 C ARG A 56 3.235 -2.606 3.023 1.00 0.00 C ATOM 846 O ARG A 56 3.445 -1.473 3.407 1.00 0.00 O ATOM 847 CB ARG A 56 0.798 -2.339 3.442 1.00 0.00 C ATOM 848 CG ARG A 56 0.984 -2.800 4.901 1.00 0.00 C ATOM 849 CD ARG A 56 -0.310 -2.546 5.687 1.00 0.00 C ATOM 850 NE ARG A 56 -1.288 -3.624 5.365 1.00 0.00 N ATOM 851 CZ ARG A 56 -2.430 -3.664 5.997 1.00 0.00 C ATOM 852 NH1 ARG A 56 -2.452 -4.076 7.234 1.00 0.00 N ATOM 853 NH2 ARG A 56 -3.511 -3.293 5.367 1.00 0.00 N ATOM 0 H ARG A 56 2.470 -4.993 3.091 1.00 0.00 H new ATOM 0 HA ARG A 56 1.729 -2.737 1.501 1.00 0.00 H new ATOM 0 HB2 ARG A 56 0.900 -1.256 3.376 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -0.206 -2.586 3.097 1.00 0.00 H new ATOM 0 HG2 ARG A 56 1.237 -3.860 4.929 1.00 0.00 H new ATOM 0 HG3 ARG A 56 1.813 -2.262 5.361 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -0.104 -2.531 6.757 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -0.724 -1.571 5.428 1.00 0.00 H new ATOM 0 HE ARG A 56 -1.067 -4.324 4.657 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -1.586 -4.360 7.692 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.335 -4.114 7.743 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -3.454 -2.979 4.398 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -4.413 -3.317 5.843 1.00 0.00 H new ATOM 867 N LYS A 57 4.160 -3.533 2.988 1.00 0.00 N ATOM 868 CA LYS A 57 5.548 -3.211 3.441 1.00 0.00 C ATOM 869 C LYS A 57 6.385 -2.645 2.296 1.00 0.00 C ATOM 870 O LYS A 57 7.599 -2.659 2.343 1.00 0.00 O ATOM 871 CB LYS A 57 6.199 -4.518 3.954 1.00 0.00 C ATOM 872 CG LYS A 57 7.309 -4.176 4.956 1.00 0.00 C ATOM 873 CD LYS A 57 8.151 -5.427 5.225 1.00 0.00 C ATOM 874 CE LYS A 57 7.245 -6.547 5.743 1.00 0.00 C ATOM 875 NZ LYS A 57 6.227 -6.004 6.687 1.00 0.00 N ATOM 0 H LYS A 57 4.016 -4.491 2.668 1.00 0.00 H new ATOM 0 HA LYS A 57 5.504 -2.459 4.228 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.448 -5.149 4.428 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.610 -5.085 3.119 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.938 -3.378 4.561 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.875 -3.809 5.886 1.00 0.00 H new ATOM 0 HD2 LYS A 57 8.654 -5.744 4.311 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.928 -5.205 5.956 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.748 -7.037 4.906 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.846 -7.306 6.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 5.891 -6.765 7.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.654 -5.249 7.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.425 -5.619 6.149 1.00 0.00 H new ATOM 889 N SER A 58 5.719 -2.154 1.286 1.00 0.00 N ATOM 890 CA SER A 58 6.452 -1.574 0.115 1.00 0.00 C ATOM 891 C SER A 58 6.479 -0.057 0.211 1.00 0.00 C ATOM 892 O SER A 58 6.147 0.505 1.235 1.00 0.00 O ATOM 893 CB SER A 58 5.702 -1.967 -1.166 1.00 0.00 C ATOM 894 OG SER A 58 6.571 -1.565 -2.213 1.00 0.00 O ATOM 0 H SER A 58 4.702 -2.128 1.217 1.00 0.00 H new ATOM 0 HA SER A 58 7.474 -1.952 0.104 1.00 0.00 H new ATOM 0 HB2 SER A 58 5.506 -3.039 -1.200 1.00 0.00 H new ATOM 0 HB3 SER A 58 4.737 -1.464 -1.233 1.00 0.00 H new ATOM 0 HG SER A 58 6.165 -1.784 -3.078 1.00 0.00 H new ATOM 900 N CYS A 59 6.875 0.587 -0.855 1.00 0.00 N ATOM 901 CA CYS A 59 6.919 2.066 -0.817 1.00 0.00 C ATOM 902 C CYS A 59 5.506 2.613 -0.846 1.00 0.00 C ATOM 903 O CYS A 59 4.975 2.944 -1.887 1.00 0.00 O ATOM 904 CB CYS A 59 7.690 2.577 -2.032 1.00 0.00 C ATOM 905 SG CYS A 59 7.661 4.362 -2.325 1.00 0.00 S ATOM 0 H CYS A 59 7.164 0.156 -1.733 1.00 0.00 H new ATOM 0 HA CYS A 59 7.415 2.396 0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.730 2.266 -1.930 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.295 2.081 -2.918 1.00 0.00 H new ATOM 910 N GLN A 60 4.933 2.690 0.310 1.00 0.00 N ATOM 911 CA GLN A 60 3.553 3.203 0.438 1.00 0.00 C ATOM 912 C GLN A 60 3.255 4.366 -0.509 1.00 0.00 C ATOM 913 O GLN A 60 2.156 4.497 -0.996 1.00 0.00 O ATOM 914 CB GLN A 60 3.379 3.695 1.879 1.00 0.00 C ATOM 915 CG GLN A 60 3.413 2.497 2.829 1.00 0.00 C ATOM 916 CD GLN A 60 3.006 2.952 4.231 1.00 0.00 C ATOM 917 OE1 GLN A 60 3.756 3.611 4.924 1.00 0.00 O ATOM 918 NE2 GLN A 60 1.829 2.624 4.686 1.00 0.00 N ATOM 0 H GLN A 60 5.370 2.414 1.189 1.00 0.00 H new ATOM 0 HA GLN A 60 2.866 2.397 0.181 1.00 0.00 H new ATOM 0 HB2 GLN A 60 4.172 4.398 2.134 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.434 4.229 1.982 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.736 1.719 2.476 1.00 0.00 H new ATOM 0 HG3 GLN A 60 4.413 2.064 2.851 1.00 0.00 H new ATOM 0 HE21 GLN A 60 1.195 2.071 4.109 1.00 0.00 H new ATOM 0 HE22 GLN A 60 1.542 2.920 5.619 1.00 0.00 H new ATOM 927 N ALA A 61 4.231 5.183 -0.766 1.00 0.00 N ATOM 928 CA ALA A 61 3.975 6.338 -1.685 1.00 0.00 C ATOM 929 C ALA A 61 3.829 5.894 -3.133 1.00 0.00 C ATOM 930 O ALA A 61 3.057 6.475 -3.870 1.00 0.00 O ATOM 931 CB ALA A 61 5.131 7.371 -1.506 1.00 0.00 C ATOM 0 H ALA A 61 5.178 5.112 -0.393 1.00 0.00 H new ATOM 0 HA ALA A 61 3.025 6.805 -1.425 1.00 0.00 H new ATOM 0 HB1 ALA A 61 4.964 8.222 -2.167 1.00 0.00 H new ATOM 0 HB2 ALA A 61 5.155 7.714 -0.472 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.082 6.900 -1.754 1.00 0.00 H new ATOM 937 N CYS A 62 4.552 4.892 -3.540 1.00 0.00 N ATOM 938 CA CYS A 62 4.405 4.448 -4.951 1.00 0.00 C ATOM 939 C CYS A 62 3.196 3.542 -4.995 1.00 0.00 C ATOM 940 O CYS A 62 2.572 3.378 -6.018 1.00 0.00 O ATOM 941 CB CYS A 62 5.672 3.665 -5.382 1.00 0.00 C ATOM 942 SG CYS A 62 7.088 4.627 -5.982 1.00 0.00 S ATOM 0 H CYS A 62 5.222 4.372 -2.974 1.00 0.00 H new ATOM 0 HA CYS A 62 4.283 5.295 -5.626 1.00 0.00 H new ATOM 0 HB2 CYS A 62 6.006 3.071 -4.531 1.00 0.00 H new ATOM 0 HB3 CYS A 62 5.384 2.965 -6.167 1.00 0.00 H new ATOM 947 N ARG A 63 2.886 2.971 -3.850 1.00 0.00 N ATOM 948 CA ARG A 63 1.722 2.072 -3.775 1.00 0.00 C ATOM 949 C ARG A 63 0.487 2.843 -4.157 1.00 0.00 C ATOM 950 O ARG A 63 -0.200 2.493 -5.089 1.00 0.00 O ATOM 951 CB ARG A 63 1.575 1.573 -2.323 1.00 0.00 C ATOM 952 CG ARG A 63 0.461 0.523 -2.257 1.00 0.00 C ATOM 953 CD ARG A 63 0.576 -0.251 -0.939 1.00 0.00 C ATOM 954 NE ARG A 63 1.807 -1.118 -0.988 1.00 0.00 N ATOM 955 CZ ARG A 63 1.692 -2.421 -1.103 1.00 0.00 C ATOM 956 NH1 ARG A 63 0.613 -2.916 -1.648 1.00 0.00 N ATOM 957 NH2 ARG A 63 2.661 -3.180 -0.670 1.00 0.00 N ATOM 0 H ARG A 63 3.397 3.098 -2.976 1.00 0.00 H new ATOM 0 HA ARG A 63 1.855 1.226 -4.449 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.515 1.144 -1.977 1.00 0.00 H new ATOM 0 HB3 ARG A 63 1.343 2.408 -1.661 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -0.514 1.005 -2.326 1.00 0.00 H new ATOM 0 HG3 ARG A 63 0.539 -0.161 -3.102 1.00 0.00 H new ATOM 0 HD2 ARG A 63 0.636 0.441 -0.099 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -0.311 -0.865 -0.784 1.00 0.00 H new ATOM 0 HE ARG A 63 2.732 -0.692 -0.932 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -0.124 -2.293 -1.977 1.00 0.00 H new ATOM 0 HH12 ARG A 63 0.508 -3.926 -1.745 1.00 0.00 H new ATOM 0 HH21 ARG A 63 3.490 -2.759 -0.251 1.00 0.00 H new ATOM 0 HH22 ARG A 63 2.589 -4.194 -0.751 1.00 0.00 H new ATOM 971 N LEU A 64 0.217 3.897 -3.420 1.00 0.00 N ATOM 972 CA LEU A 64 -0.979 4.709 -3.737 1.00 0.00 C ATOM 973 C LEU A 64 -0.957 5.072 -5.205 1.00 0.00 C ATOM 974 O LEU A 64 -1.908 4.848 -5.923 1.00 0.00 O ATOM 975 CB LEU A 64 -0.948 6.026 -2.894 1.00 0.00 C ATOM 976 CG LEU A 64 -2.190 6.933 -3.252 1.00 0.00 C ATOM 977 CD1 LEU A 64 -3.480 6.378 -2.538 1.00 0.00 C ATOM 978 CD2 LEU A 64 -1.913 8.388 -2.784 1.00 0.00 C ATOM 0 H LEU A 64 0.771 4.218 -2.626 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.879 4.139 -3.505 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.958 5.786 -1.831 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.023 6.569 -3.089 1.00 0.00 H new ATOM 0 HG LEU A 64 -2.350 6.922 -4.330 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.334 7.008 -2.788 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.671 5.358 -2.872 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -3.329 6.384 -1.458 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.768 9.018 -3.029 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.751 8.399 -1.706 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -1.025 8.769 -3.288 1.00 0.00 H new ATOM 990 N ARG A 65 0.127 5.638 -5.624 1.00 0.00 N ATOM 991 CA ARG A 65 0.230 6.022 -7.035 1.00 0.00 C ATOM 992 C ARG A 65 -0.062 4.822 -7.907 1.00 0.00 C ATOM 993 O ARG A 65 -0.696 4.939 -8.938 1.00 0.00 O ATOM 994 CB ARG A 65 1.683 6.535 -7.289 1.00 0.00 C ATOM 995 CG ARG A 65 1.746 7.372 -8.604 1.00 0.00 C ATOM 996 CD ARG A 65 2.097 6.466 -9.805 1.00 0.00 C ATOM 997 NE ARG A 65 1.477 7.044 -11.032 1.00 0.00 N ATOM 998 CZ ARG A 65 1.600 6.417 -12.168 1.00 0.00 C ATOM 999 NH1 ARG A 65 2.592 5.583 -12.323 1.00 0.00 N ATOM 1000 NH2 ARG A 65 0.728 6.645 -13.113 1.00 0.00 N ATOM 0 H ARG A 65 0.942 5.849 -5.048 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.489 6.806 -7.275 1.00 0.00 H new ATOM 0 HB2 ARG A 65 2.012 7.144 -6.447 1.00 0.00 H new ATOM 0 HB3 ARG A 65 2.367 5.689 -7.357 1.00 0.00 H new ATOM 0 HG2 ARG A 65 0.787 7.861 -8.777 1.00 0.00 H new ATOM 0 HG3 ARG A 65 2.492 8.160 -8.505 1.00 0.00 H new ATOM 0 HD2 ARG A 65 3.178 6.397 -9.924 1.00 0.00 H new ATOM 0 HD3 ARG A 65 1.730 5.454 -9.636 1.00 0.00 H new ATOM 0 HE ARG A 65 0.961 7.923 -10.983 1.00 0.00 H new ATOM 0 HH11 ARG A 65 3.254 5.431 -11.562 1.00 0.00 H new ATOM 0 HH12 ARG A 65 2.705 5.083 -13.205 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -0.034 7.305 -12.956 1.00 0.00 H new ATOM 0 HH22 ARG A 65 0.809 6.163 -14.008 1.00 0.00 H new ATOM 1014 N LYS A 66 0.403 3.681 -7.487 1.00 0.00 N ATOM 1015 CA LYS A 66 0.146 2.481 -8.289 1.00 0.00 C ATOM 1016 C LYS A 66 -1.334 2.167 -8.215 1.00 0.00 C ATOM 1017 O LYS A 66 -1.918 1.728 -9.174 1.00 0.00 O ATOM 1018 CB LYS A 66 0.980 1.284 -7.710 1.00 0.00 C ATOM 1019 CG LYS A 66 2.193 1.001 -8.618 1.00 0.00 C ATOM 1020 CD LYS A 66 3.199 2.154 -8.498 1.00 0.00 C ATOM 1021 CE LYS A 66 4.182 2.091 -9.673 1.00 0.00 C ATOM 1022 NZ LYS A 66 5.313 3.036 -9.457 1.00 0.00 N ATOM 0 H LYS A 66 0.942 3.539 -6.633 1.00 0.00 H new ATOM 0 HA LYS A 66 0.437 2.644 -9.327 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.318 1.519 -6.701 1.00 0.00 H new ATOM 0 HB3 LYS A 66 0.354 0.395 -7.637 1.00 0.00 H new ATOM 0 HG2 LYS A 66 2.664 0.061 -8.331 1.00 0.00 H new ATOM 0 HG3 LYS A 66 1.869 0.892 -9.653 1.00 0.00 H new ATOM 0 HD2 LYS A 66 2.676 3.110 -8.497 1.00 0.00 H new ATOM 0 HD3 LYS A 66 3.738 2.085 -7.553 1.00 0.00 H new ATOM 0 HE2 LYS A 66 4.564 1.076 -9.781 1.00 0.00 H new ATOM 0 HE3 LYS A 66 3.666 2.338 -10.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 5.970 2.981 -10.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 4.945 4.005 -9.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 5.815 2.782 -8.582 1.00 0.00 H new ATOM 1036 N CYS A 67 -1.926 2.422 -7.066 1.00 0.00 N ATOM 1037 CA CYS A 67 -3.361 2.139 -6.937 1.00 0.00 C ATOM 1038 C CYS A 67 -4.134 3.048 -7.860 1.00 0.00 C ATOM 1039 O CYS A 67 -5.205 2.725 -8.261 1.00 0.00 O ATOM 1040 CB CYS A 67 -3.799 2.364 -5.481 1.00 0.00 C ATOM 1041 SG CYS A 67 -3.699 0.942 -4.369 1.00 0.00 S ATOM 0 H CYS A 67 -1.472 2.806 -6.238 1.00 0.00 H new ATOM 0 HA CYS A 67 -3.559 1.102 -7.210 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.189 3.165 -5.063 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.830 2.718 -5.487 1.00 0.00 H new ATOM 0 HG CYS A 67 -3.155 -0.060 -4.994 1.00 0.00 H new ATOM 1047 N TYR A 68 -3.599 4.206 -8.139 1.00 0.00 N ATOM 1048 CA TYR A 68 -4.334 5.117 -9.053 1.00 0.00 C ATOM 1049 C TYR A 68 -3.974 4.738 -10.482 1.00 0.00 C ATOM 1050 O TYR A 68 -4.753 4.911 -11.396 1.00 0.00 O ATOM 1051 CB TYR A 68 -3.878 6.580 -8.803 1.00 0.00 C ATOM 1052 CG TYR A 68 -4.363 7.144 -7.424 1.00 0.00 C ATOM 1053 CD1 TYR A 68 -5.671 6.960 -6.962 1.00 0.00 C ATOM 1054 CD2 TYR A 68 -3.519 7.970 -6.684 1.00 0.00 C ATOM 1055 CE1 TYR A 68 -6.102 7.592 -5.815 1.00 0.00 C ATOM 1056 CE2 TYR A 68 -3.980 8.601 -5.544 1.00 0.00 C ATOM 1057 CZ TYR A 68 -5.266 8.410 -5.111 1.00 0.00 C ATOM 1058 OH TYR A 68 -5.716 9.040 -3.998 1.00 0.00 O ATOM 0 H TYR A 68 -2.708 4.552 -7.783 1.00 0.00 H new ATOM 0 HA TYR A 68 -5.407 5.034 -8.883 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -2.790 6.628 -8.847 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -4.258 7.215 -9.603 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.347 6.319 -7.508 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.498 8.118 -7.003 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -7.113 7.438 -5.469 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -3.320 9.251 -4.989 1.00 0.00 H new ATOM 0 HH TYR A 68 -4.978 9.529 -3.578 1.00 0.00 H new ATOM 1068 N GLU A 69 -2.781 4.222 -10.638 1.00 0.00 N ATOM 1069 CA GLU A 69 -2.323 3.812 -11.988 1.00 0.00 C ATOM 1070 C GLU A 69 -3.186 2.687 -12.489 1.00 0.00 C ATOM 1071 O GLU A 69 -3.298 2.431 -13.671 1.00 0.00 O ATOM 1072 CB GLU A 69 -0.865 3.332 -11.856 1.00 0.00 C ATOM 1073 CG GLU A 69 -0.154 3.449 -13.209 1.00 0.00 C ATOM 1074 CD GLU A 69 -0.728 2.409 -14.176 1.00 0.00 C ATOM 1075 OE1 GLU A 69 -0.546 1.239 -13.883 1.00 0.00 O ATOM 1076 OE2 GLU A 69 -1.317 2.845 -15.152 1.00 0.00 O ATOM 0 H GLU A 69 -2.109 4.069 -9.886 1.00 0.00 H new ATOM 0 HA GLU A 69 -2.391 4.643 -12.691 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -0.343 3.928 -11.108 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -0.843 2.298 -11.512 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -0.285 4.452 -13.616 1.00 0.00 H new ATOM 0 HG3 GLU A 69 0.918 3.293 -13.084 1.00 0.00 H new ATOM 1083 N VAL A 70 -3.773 2.058 -11.562 1.00 0.00 N ATOM 1084 CA VAL A 70 -4.669 0.918 -11.866 1.00 0.00 C ATOM 1085 C VAL A 70 -5.806 1.404 -12.709 1.00 0.00 C ATOM 1086 O VAL A 70 -6.069 0.929 -13.796 1.00 0.00 O ATOM 1087 CB VAL A 70 -5.263 0.428 -10.512 1.00 0.00 C ATOM 1088 CG1 VAL A 70 -6.594 -0.325 -10.722 1.00 0.00 C ATOM 1089 CG2 VAL A 70 -4.294 -0.493 -9.775 1.00 0.00 C ATOM 0 H VAL A 70 -3.680 2.276 -10.570 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.125 0.128 -12.384 1.00 0.00 H new ATOM 0 HB VAL A 70 -5.440 1.320 -9.912 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -6.982 -0.654 -9.758 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -7.317 0.339 -11.197 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -6.425 -1.193 -11.360 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -4.742 -0.815 -8.835 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -4.080 -1.365 -10.393 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -3.367 0.043 -9.570 1.00 0.00 H new ATOM 1099 N GLY A 71 -6.443 2.349 -12.154 1.00 0.00 N ATOM 1100 CA GLY A 71 -7.621 2.991 -12.806 1.00 0.00 C ATOM 1101 C GLY A 71 -8.843 2.738 -11.925 1.00 0.00 C ATOM 1102 O GLY A 71 -9.910 2.414 -12.409 1.00 0.00 O ATOM 0 H GLY A 71 -6.206 2.735 -11.240 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.453 4.061 -12.927 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.777 2.578 -13.803 1.00 0.00 H new ATOM 1106 N MET A 72 -8.651 2.895 -10.626 1.00 0.00 N ATOM 1107 CA MET A 72 -9.791 2.668 -9.657 1.00 0.00 C ATOM 1108 C MET A 72 -10.291 3.987 -9.102 1.00 0.00 C ATOM 1109 O MET A 72 -9.945 5.052 -9.574 1.00 0.00 O ATOM 1110 CB MET A 72 -9.289 1.798 -8.424 1.00 0.00 C ATOM 1111 CG MET A 72 -7.772 1.941 -8.220 1.00 0.00 C ATOM 1112 SD MET A 72 -7.153 1.942 -6.534 1.00 0.00 S ATOM 1113 CE MET A 72 -7.866 0.366 -6.078 1.00 0.00 C ATOM 0 H MET A 72 -7.766 3.167 -10.198 1.00 0.00 H new ATOM 0 HA MET A 72 -10.588 2.158 -10.198 1.00 0.00 H new ATOM 0 HB2 MET A 72 -9.811 2.110 -7.519 1.00 0.00 H new ATOM 0 HB3 MET A 72 -9.539 0.750 -8.590 1.00 0.00 H new ATOM 0 HG2 MET A 72 -7.283 1.128 -8.756 1.00 0.00 H new ATOM 0 HG3 MET A 72 -7.456 2.870 -8.694 1.00 0.00 H new ATOM 0 HE1 MET A 72 -8.439 0.479 -5.158 1.00 0.00 H new ATOM 0 HE2 MET A 72 -8.524 0.020 -6.875 1.00 0.00 H new ATOM 0 HE3 MET A 72 -7.070 -0.362 -5.922 1.00 0.00 H new ATOM 1123 N MET A 73 -11.097 3.870 -8.106 1.00 0.00 N ATOM 1124 CA MET A 73 -11.656 5.042 -7.461 1.00 0.00 C ATOM 1125 C MET A 73 -12.402 4.596 -6.235 1.00 0.00 C ATOM 1126 O MET A 73 -13.244 3.724 -6.302 1.00 0.00 O ATOM 1127 CB MET A 73 -12.609 5.772 -8.424 1.00 0.00 C ATOM 1128 CG MET A 73 -13.412 4.747 -9.237 1.00 0.00 C ATOM 1129 SD MET A 73 -14.842 5.362 -10.163 1.00 0.00 S ATOM 1130 CE MET A 73 -14.021 6.778 -10.937 1.00 0.00 C ATOM 0 H MET A 73 -11.394 2.979 -7.707 1.00 0.00 H new ATOM 0 HA MET A 73 -10.859 5.731 -7.183 1.00 0.00 H new ATOM 0 HB2 MET A 73 -13.286 6.415 -7.862 1.00 0.00 H new ATOM 0 HB3 MET A 73 -12.040 6.416 -9.094 1.00 0.00 H new ATOM 0 HG2 MET A 73 -12.733 4.269 -9.943 1.00 0.00 H new ATOM 0 HG3 MET A 73 -13.760 3.972 -8.554 1.00 0.00 H new ATOM 0 HE1 MET A 73 -14.626 7.140 -11.768 1.00 0.00 H new ATOM 0 HE2 MET A 73 -13.900 7.574 -10.203 1.00 0.00 H new ATOM 0 HE3 MET A 73 -13.042 6.473 -11.307 1.00 0.00 H new ATOM 1140 N LYS A 74 -12.055 5.189 -5.134 1.00 0.00 N ATOM 1141 CA LYS A 74 -12.708 4.845 -3.844 1.00 0.00 C ATOM 1142 C LYS A 74 -14.159 4.389 -4.035 1.00 0.00 C ATOM 1143 O LYS A 74 -14.614 3.456 -3.403 1.00 0.00 O ATOM 1144 CB LYS A 74 -12.702 6.104 -2.951 1.00 0.00 C ATOM 1145 CG LYS A 74 -12.905 7.349 -3.824 1.00 0.00 C ATOM 1146 CD LYS A 74 -13.108 8.570 -2.923 1.00 0.00 C ATOM 1147 CE LYS A 74 -13.358 9.803 -3.796 1.00 0.00 C ATOM 1148 NZ LYS A 74 -12.151 10.122 -4.607 1.00 0.00 N ATOM 0 H LYS A 74 -11.335 5.909 -5.070 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.156 4.022 -3.390 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -13.493 6.037 -2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -11.758 6.175 -2.410 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -12.040 7.499 -4.470 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -13.769 7.215 -4.474 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -13.952 8.406 -2.253 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -12.230 8.725 -2.297 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -14.208 9.623 -4.454 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -13.616 10.655 -3.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -12.221 11.096 -4.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -11.301 10.031 -4.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -12.087 9.462 -5.408 1.00 0.00 H new ATOM 1162 N GLY A 75 -14.844 5.064 -4.904 1.00 0.00 N ATOM 1163 CA GLY A 75 -16.266 4.699 -5.164 1.00 0.00 C ATOM 1164 C GLY A 75 -16.902 5.693 -6.139 1.00 0.00 C ATOM 1165 O GLY A 75 -16.471 6.834 -6.106 1.00 0.00 O ATOM 1166 OXT GLY A 75 -17.781 5.255 -6.862 1.00 0.00 O ATOM 0 H GLY A 75 -14.488 5.851 -5.447 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -16.320 3.691 -5.575 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -16.823 4.691 -4.227 1.00 0.00 H new TER 1170 GLY A 75 HETATM 1171 ZN ZN A 98 -3.432 -4.465 -4.779 1.00 0.00 ZN HETATM 1172 ZN ZN A 99 8.663 4.872 -4.324 1.00 0.00 ZN