USER MOD reduce.3.24.130724 H: found=0, std=0, add=541, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 536 hydrogens (19 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: P 4 M3L H2 : P 4 M3L N : P 3 THR C :(H bumps) USER MOD NoAdj-H: P 4 M3L H : P 4 M3L N : P 3 THR C :(H bumps) USER MOD Set 1.1: A 79 GLN : amide:sc= -0.19 X(o=-0.19,f=-0.2) USER MOD Set 1.2: A 81 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 42 CYS SG : rot -1:sc= -64.8! USER MOD Set 2.2: A 47 CYS SG : rot -100:sc= -46.5! USER MOD Set 2.3: A 69 CYS SG : rot 152:sc= -63.3! USER MOD Set 2.4: A 73 CYS SG : rot -159:sc= -47.5! USER MOD Set 3.1: A 29 CYS SG : rot 136:sc= -35.8! USER MOD Set 3.2: A 31 CYS SG : rot 35:sc= -37.7! USER MOD Set 3.3: A 33 ASN : amide:sc= -8.2! C(o=-1.6e+02!,f=-1.6e+02!) USER MOD Set 3.4: A 36 TYR OH : rot -47:sc= 0.302 USER MOD Set 3.5: A 39 MET CE :methyl 143:sc= -10.4! (180deg=-10.9!) USER MOD Set 3.6: A 53 HIS : no HD1:sc= -20.4! C(o=-1.6e+02!,f=-1.7e+02!) USER MOD Set 3.7: A 56 CYS SG : rot 145:sc= -44.1! USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.0843 USER MOD Single : A 35 SER OG : rot 119:sc= -0.0541! USER MOD Single : A 44 ASN : amide:sc= -15.4! C(o=-15!,f=-22!) USER MOD Single : A 54 TYR OH : rot 38:sc= -5! USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 64 LYS NZ :NH3+ 153:sc= -0.161 (180deg=-0.858) USER MOD Single : A 66 LYS NZ :NH3+ 163:sc= 0.199 (180deg=0.0815) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 11:sc= 1.15 USER MOD Single : A 71 LYS NZ :NH3+ -169:sc=-0.00188 (180deg=-0.199) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -0.0795 K(o=-0.08,f=-1.8!) USER MOD Single : A 82 LYS NZ :NH3+ 165:sc= -0.0207 (180deg=-0.497) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : P 1 ALA N :NH3+ 174:sc= -1.09 (180deg=-1.23) USER MOD Single : P 3 THR OG1 : rot -160:sc= 0 USER MOD Single : P 5 GLN : amide:sc= -1.58 K(o=-1.6,f=-3.4!) USER MOD Single : P 6 THR OG1 : rot 16:sc= -0.853 USER MOD Single : P 9 LYS NZ :NH3+ -112:sc= -0.443 (180deg=-1.89!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -7.149 17.257 3.379 1.00 25.00 N ATOM 2 CA GLN A 24 -5.755 17.133 2.959 1.00 25.00 C ATOM 3 C GLN A 24 -5.667 16.426 1.611 1.00 25.00 C ATOM 4 O GLN A 24 -6.490 15.563 1.298 1.00 25.00 O ATOM 5 CB GLN A 24 -4.958 16.350 4.005 1.00 50.00 C ATOM 6 CG GLN A 24 -4.939 17.131 5.323 1.00 50.00 C ATOM 7 CD GLN A 24 -4.158 16.362 6.387 1.00 50.00 C ATOM 8 OE1 GLN A 24 -3.800 15.202 6.183 1.00 50.00 O ATOM 9 NE2 GLN A 24 -3.873 16.947 7.518 1.00 50.00 N ATOM 0 HA GLN A 24 -5.333 18.133 2.862 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -5.405 15.368 4.158 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -3.940 16.185 3.653 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -4.486 18.110 5.166 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -5.959 17.304 5.666 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -4.171 17.908 7.684 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -3.352 16.443 8.236 1.00 50.00 H new ATOM 18 N GLU A 25 -4.669 16.803 0.816 1.00 50.00 N ATOM 19 CA GLU A 25 -4.483 16.209 -0.502 1.00 50.00 C ATOM 20 C GLU A 25 -3.019 15.819 -0.709 1.00 50.00 C ATOM 21 O GLU A 25 -2.193 16.654 -1.076 1.00 50.00 O ATOM 22 CB GLU A 25 -4.921 17.211 -1.576 1.00 50.00 C ATOM 23 CG GLU A 25 -4.858 16.557 -2.961 1.00 50.00 C ATOM 24 CD GLU A 25 -5.365 17.522 -4.037 1.00 50.00 C ATOM 25 OE1 GLU A 25 -5.697 18.648 -3.698 1.00 50.00 O ATOM 26 OE2 GLU A 25 -5.412 17.118 -5.187 1.00 50.00 O ATOM 0 H GLU A 25 -3.980 17.514 1.061 1.00 50.00 H new ATOM 0 HA GLU A 25 -5.091 15.308 -0.578 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -5.935 17.554 -1.373 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -4.276 18.089 -1.550 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -3.832 16.262 -3.183 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -5.460 15.648 -2.968 1.00 50.00 H new ATOM 33 N GLU A 26 -2.708 14.544 -0.467 1.00 12.50 N ATOM 34 CA GLU A 26 -1.342 14.048 -0.626 1.00 12.50 C ATOM 35 C GLU A 26 -1.332 12.700 -1.337 1.00 12.50 C ATOM 36 O GLU A 26 -1.989 11.753 -0.899 1.00 12.50 O ATOM 37 CB GLU A 26 -0.671 13.891 0.745 1.00 12.50 C ATOM 38 CG GLU A 26 -0.589 15.249 1.447 1.00 12.50 C ATOM 39 CD GLU A 26 0.100 15.092 2.800 1.00 50.00 C ATOM 40 OE1 GLU A 26 -0.561 14.668 3.734 1.00 50.00 O ATOM 41 OE2 GLU A 26 1.279 15.397 2.882 1.00 50.00 O ATOM 0 H GLU A 26 -3.380 13.840 -0.162 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.793 14.773 -1.226 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -1.237 13.189 1.358 1.00 12.50 H new ATOM 0 HB3 GLU A 26 0.329 13.474 0.624 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -0.037 15.956 0.828 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -1.590 15.659 1.584 1.00 12.50 H new ATOM 48 N VAL A 27 -0.569 12.613 -2.423 1.00 12.50 N ATOM 49 CA VAL A 27 -0.460 11.369 -3.173 1.00 12.50 C ATOM 50 C VAL A 27 0.313 10.352 -2.347 1.00 12.50 C ATOM 51 O VAL A 27 1.144 10.728 -1.519 1.00 12.50 O ATOM 52 CB VAL A 27 0.254 11.621 -4.505 1.00 16.66 C ATOM 53 CG1 VAL A 27 0.649 10.294 -5.157 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.685 12.379 -5.438 1.00 16.66 C ATOM 0 H VAL A 27 -0.020 13.386 -2.801 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.457 10.981 -3.382 1.00 12.50 H new ATOM 0 HB VAL A 27 1.155 12.206 -4.321 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.155 10.490 -6.102 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.319 9.748 -4.493 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -0.245 9.698 -5.341 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -0.184 12.562 -6.388 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.584 11.786 -5.610 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.960 13.331 -4.983 1.00 16.66 H new ATOM 64 N TYR A 28 0.028 9.071 -2.560 1.00 12.50 N ATOM 65 CA TYR A 28 0.702 8.027 -1.803 1.00 12.50 C ATOM 66 C TYR A 28 1.090 6.846 -2.700 1.00 12.50 C ATOM 67 O TYR A 28 2.245 6.743 -3.123 1.00 12.50 O ATOM 68 CB TYR A 28 -0.215 7.558 -0.674 1.00 12.50 C ATOM 69 CG TYR A 28 -0.352 8.652 0.362 1.00 12.50 C ATOM 70 CD1 TYR A 28 0.755 9.033 1.131 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.589 9.279 0.557 1.00 12.50 C ATOM 72 CE1 TYR A 28 0.626 10.042 2.093 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.717 10.285 1.522 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.612 10.667 2.289 1.00 12.50 C ATOM 75 OH TYR A 28 -0.742 11.658 3.241 1.00 12.50 O ATOM 0 H TYR A 28 -0.655 8.736 -3.240 1.00 12.50 H new ATOM 0 HA TYR A 28 1.623 8.436 -1.386 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.195 7.298 -1.073 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.191 6.657 -0.214 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.708 8.548 0.982 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.443 8.987 -0.036 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.480 10.338 2.683 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.671 10.767 1.674 1.00 12.50 H new ATOM 0 HH TYR A 28 -1.665 11.987 3.247 1.00 12.50 H new ATOM 85 N CYS A 29 0.133 5.953 -2.980 1.00 12.50 N ATOM 86 CA CYS A 29 0.408 4.780 -3.821 1.00 12.50 C ATOM 87 C CYS A 29 0.953 5.198 -5.181 1.00 12.50 C ATOM 88 O CYS A 29 0.684 6.303 -5.654 1.00 12.50 O ATOM 89 CB CYS A 29 -0.861 3.922 -3.995 1.00 12.50 C ATOM 90 SG CYS A 29 -1.774 4.359 -5.527 1.00 12.50 S ATOM 0 H CYS A 29 -0.827 6.017 -2.642 1.00 12.50 H new ATOM 0 HA CYS A 29 1.166 4.180 -3.318 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.586 2.868 -4.024 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.513 4.058 -3.132 1.00 12.50 H new ATOM 0 HG CYS A 29 -2.147 3.272 -6.135 1.00 12.50 H new ATOM 95 N PHE A 30 1.732 4.307 -5.797 1.00 12.50 N ATOM 96 CA PHE A 30 2.325 4.591 -7.101 1.00 12.50 C ATOM 97 C PHE A 30 1.264 5.056 -8.094 1.00 12.50 C ATOM 98 O PHE A 30 1.587 5.585 -9.159 1.00 12.50 O ATOM 99 CB PHE A 30 3.025 3.349 -7.653 1.00 16.66 C ATOM 100 CG PHE A 30 3.904 3.758 -8.814 1.00 16.66 C ATOM 101 CD1 PHE A 30 5.073 4.497 -8.582 1.00 16.66 C ATOM 102 CD2 PHE A 30 3.547 3.407 -10.123 1.00 16.66 C ATOM 103 CE1 PHE A 30 5.883 4.882 -9.657 1.00 50.00 C ATOM 104 CE2 PHE A 30 4.359 3.792 -11.197 1.00 50.00 C ATOM 105 CZ PHE A 30 5.527 4.529 -10.964 1.00 50.00 C ATOM 0 H PHE A 30 1.965 3.390 -5.416 1.00 12.50 H new ATOM 0 HA PHE A 30 3.056 5.388 -6.966 1.00 12.50 H new ATOM 0 HB2 PHE A 30 3.624 2.877 -6.875 1.00 16.66 H new ATOM 0 HB3 PHE A 30 2.288 2.614 -7.978 1.00 16.66 H new ATOM 0 HD1 PHE A 30 5.348 4.769 -7.574 1.00 16.66 H new ATOM 0 HD2 PHE A 30 2.646 2.840 -10.303 1.00 16.66 H new ATOM 0 HE1 PHE A 30 6.783 5.452 -9.478 1.00 50.00 H new ATOM 0 HE2 PHE A 30 4.084 3.520 -12.206 1.00 50.00 H new ATOM 0 HZ PHE A 30 6.153 4.825 -11.793 1.00 50.00 H new ATOM 115 N CYS A 31 0.001 4.869 -7.729 1.00 12.50 N ATOM 116 CA CYS A 31 -1.107 5.283 -8.584 1.00 12.50 C ATOM 117 C CYS A 31 -1.168 6.811 -8.664 1.00 12.50 C ATOM 118 O CYS A 31 -2.131 7.383 -9.171 1.00 12.50 O ATOM 119 CB CYS A 31 -2.421 4.723 -8.040 1.00 12.50 C ATOM 120 SG CYS A 31 -2.236 4.351 -6.255 1.00 12.50 S ATOM 0 H CYS A 31 -0.282 4.435 -6.850 1.00 12.50 H new ATOM 0 HA CYS A 31 -0.949 4.890 -9.588 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -3.225 5.443 -8.191 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -2.696 3.819 -8.584 1.00 12.50 H new ATOM 0 HG CYS A 31 -1.457 5.235 -5.706 1.00 12.50 H new ATOM 125 N ARG A 32 -0.103 7.449 -8.177 1.00 12.50 N ATOM 126 CA ARG A 32 0.028 8.904 -8.195 1.00 12.50 C ATOM 127 C ARG A 32 -1.285 9.628 -7.900 1.00 12.50 C ATOM 128 O ARG A 32 -1.588 10.652 -8.514 1.00 12.50 O ATOM 129 CB ARG A 32 0.579 9.363 -9.546 1.00 12.50 C ATOM 130 CG ARG A 32 -0.279 8.818 -10.692 1.00 12.50 C ATOM 131 CD ARG A 32 0.281 9.325 -12.017 1.00 50.00 C ATOM 132 NE ARG A 32 -0.650 9.049 -13.097 1.00 50.00 N ATOM 133 CZ ARG A 32 -1.742 9.784 -13.287 1.00 50.00 C ATOM 134 NH1 ARG A 32 -2.069 10.731 -12.443 1.00 50.00 N ATOM 135 NH2 ARG A 32 -2.498 9.539 -14.316 1.00 50.00 N ATOM 0 H ARG A 32 0.694 6.969 -7.758 1.00 12.50 H new ATOM 0 HA ARG A 32 0.722 9.166 -7.396 1.00 12.50 H new ATOM 0 HB2 ARG A 32 0.599 10.452 -9.586 1.00 12.50 H new ATOM 0 HB3 ARG A 32 1.608 9.021 -9.660 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -0.280 7.728 -10.676 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -1.314 9.139 -10.573 1.00 12.50 H new ATOM 0 HD2 ARG A 32 0.468 10.397 -11.954 1.00 50.00 H new ATOM 0 HD3 ARG A 32 1.238 8.846 -12.222 1.00 50.00 H new ATOM 0 HE ARG A 32 -0.461 8.270 -13.727 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -1.483 10.912 -11.628 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -2.909 11.287 -12.601 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -2.250 8.792 -14.964 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -3.339 10.094 -14.475 1.00 50.00 H new ATOM 149 N ASN A 33 -2.045 9.117 -6.942 1.00 12.50 N ATOM 150 CA ASN A 33 -3.298 9.755 -6.564 1.00 12.50 C ATOM 151 C ASN A 33 -3.348 9.909 -5.052 1.00 12.50 C ATOM 152 O ASN A 33 -2.588 9.272 -4.325 1.00 12.50 O ATOM 153 CB ASN A 33 -4.508 8.968 -7.079 1.00 12.50 C ATOM 154 CG ASN A 33 -4.371 7.496 -6.728 1.00 12.50 C ATOM 155 OD1 ASN A 33 -4.966 6.642 -7.385 1.00 50.00 O ATOM 156 ND2 ASN A 33 -3.621 7.146 -5.725 1.00 50.00 N ATOM 0 H ASN A 33 -1.820 8.272 -6.417 1.00 12.50 H new ATOM 0 HA ASN A 33 -3.342 10.741 -7.026 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.423 9.369 -6.643 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.592 9.084 -8.159 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -3.524 6.161 -5.480 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -3.130 7.857 -5.183 1.00 50.00 H new ATOM 163 N VAL A 34 -4.208 10.800 -4.605 1.00 12.50 N ATOM 164 CA VAL A 34 -4.327 11.104 -3.190 1.00 12.50 C ATOM 165 C VAL A 34 -5.169 10.094 -2.434 1.00 12.50 C ATOM 166 O VAL A 34 -5.880 9.284 -3.018 1.00 12.50 O ATOM 167 CB VAL A 34 -4.933 12.493 -3.046 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.354 12.729 -1.599 1.00 12.50 C ATOM 169 CG2 VAL A 34 -3.886 13.527 -3.448 1.00 12.50 C ATOM 0 H VAL A 34 -4.840 11.331 -5.204 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.329 11.061 -2.753 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.810 12.580 -3.687 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -5.787 13.725 -1.504 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -6.094 11.983 -1.309 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.483 12.648 -0.949 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.307 14.528 -3.350 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -3.015 13.434 -2.799 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.587 13.359 -4.483 1.00 12.50 H new ATOM 179 N SER A 35 -5.067 10.173 -1.111 1.00 12.50 N ATOM 180 CA SER A 35 -5.800 9.292 -0.221 1.00 12.50 C ATOM 181 C SER A 35 -7.285 9.580 -0.275 1.00 12.50 C ATOM 182 O SER A 35 -7.788 10.421 0.473 1.00 12.50 O ATOM 183 CB SER A 35 -5.323 9.488 1.216 1.00 12.50 C ATOM 184 OG SER A 35 -6.016 8.585 2.069 1.00 12.50 O ATOM 0 H SER A 35 -4.474 10.850 -0.631 1.00 12.50 H new ATOM 0 HA SER A 35 -5.619 8.267 -0.545 1.00 12.50 H new ATOM 0 HB2 SER A 35 -4.249 9.316 1.281 1.00 12.50 H new ATOM 0 HB3 SER A 35 -5.501 10.515 1.533 1.00 12.50 H new ATOM 0 HG SER A 35 -5.373 7.987 2.504 1.00 12.50 H new ATOM 190 N TYR A 36 -7.991 8.866 -1.138 1.00 12.50 N ATOM 191 CA TYR A 36 -9.427 9.050 -1.240 1.00 12.50 C ATOM 192 C TYR A 36 -10.075 8.695 0.093 1.00 12.50 C ATOM 193 O TYR A 36 -11.042 9.326 0.522 1.00 12.50 O ATOM 194 CB TYR A 36 -10.026 8.168 -2.344 1.00 12.50 C ATOM 195 CG TYR A 36 -8.944 7.479 -3.147 1.00 12.50 C ATOM 196 CD1 TYR A 36 -8.059 8.223 -3.937 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.833 6.085 -3.104 1.00 12.50 C ATOM 198 CE1 TYR A 36 -7.065 7.573 -4.678 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.841 5.435 -3.843 1.00 12.50 C ATOM 200 CZ TYR A 36 -6.954 6.179 -4.631 1.00 12.50 C ATOM 201 OH TYR A 36 -5.970 5.537 -5.358 1.00 12.50 O ATOM 0 H TYR A 36 -7.600 8.165 -1.768 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.621 10.093 -1.492 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -10.683 7.421 -1.899 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.640 8.778 -3.006 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -8.143 9.299 -3.975 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -9.516 5.509 -2.498 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -6.383 8.148 -5.287 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -7.758 4.359 -3.806 1.00 12.50 H new ATOM 0 HH TYR A 36 -5.962 5.884 -6.275 1.00 12.50 H new ATOM 211 N GLY A 37 -9.525 7.674 0.742 1.00 16.66 N ATOM 212 CA GLY A 37 -10.038 7.224 2.029 1.00 16.66 C ATOM 213 C GLY A 37 -9.417 5.890 2.436 1.00 16.66 C ATOM 214 O GLY A 37 -8.724 5.803 3.448 1.00 16.66 O ATOM 0 H GLY A 37 -8.725 7.144 0.397 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -9.825 7.974 2.791 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -11.122 7.122 1.976 1.00 16.66 H new ATOM 218 N PRO A 38 -9.656 4.857 1.667 1.00 12.50 N ATOM 219 CA PRO A 38 -9.115 3.496 1.947 1.00 12.50 C ATOM 220 C PRO A 38 -7.635 3.394 1.579 1.00 12.50 C ATOM 221 O PRO A 38 -7.285 3.310 0.400 1.00 12.50 O ATOM 222 CB PRO A 38 -9.973 2.583 1.069 1.00 50.00 C ATOM 223 CG PRO A 38 -10.440 3.435 -0.066 1.00 50.00 C ATOM 224 CD PRO A 38 -10.474 4.878 0.443 1.00 50.00 C ATOM 0 HA PRO A 38 -9.162 3.233 3.004 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.396 1.732 0.708 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -10.817 2.181 1.630 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -9.768 3.343 -0.919 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.428 3.121 -0.403 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -10.066 5.569 -0.295 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.494 5.201 0.653 1.00 50.00 H new ATOM 232 N MET A 39 -6.773 3.422 2.598 1.00 12.50 N ATOM 233 CA MET A 39 -5.331 3.352 2.373 1.00 12.50 C ATOM 234 C MET A 39 -4.642 2.434 3.375 1.00 12.50 C ATOM 235 O MET A 39 -5.224 2.033 4.383 1.00 12.50 O ATOM 236 CB MET A 39 -4.711 4.745 2.489 1.00 12.50 C ATOM 237 CG MET A 39 -5.341 5.688 1.462 1.00 12.50 C ATOM 238 SD MET A 39 -4.155 6.988 1.053 1.00 12.50 S ATOM 239 CE MET A 39 -2.990 5.948 0.153 1.00 12.50 C ATOM 0 H MET A 39 -7.047 3.492 3.578 1.00 12.50 H new ATOM 0 HA MET A 39 -5.185 2.950 1.371 1.00 12.50 H new ATOM 0 HB2 MET A 39 -4.863 5.136 3.495 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.634 4.687 2.329 1.00 12.50 H new ATOM 0 HG2 MET A 39 -5.619 5.136 0.564 1.00 12.50 H new ATOM 0 HG3 MET A 39 -6.255 6.125 1.863 1.00 12.50 H new ATOM 0 HE1 MET A 39 -2.583 6.504 -0.691 1.00 12.50 H new ATOM 0 HE2 MET A 39 -2.179 5.651 0.818 1.00 12.50 H new ATOM 0 HE3 MET A 39 -3.503 5.059 -0.212 1.00 12.50 H new ATOM 249 N VAL A 40 -3.385 2.125 3.074 1.00 12.50 N ATOM 250 CA VAL A 40 -2.569 1.269 3.923 1.00 12.50 C ATOM 251 C VAL A 40 -1.095 1.599 3.734 1.00 12.50 C ATOM 252 O VAL A 40 -0.703 2.130 2.697 1.00 12.50 O ATOM 253 CB VAL A 40 -2.802 -0.200 3.576 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.489 -0.428 2.092 1.00 12.50 C ATOM 255 CG2 VAL A 40 -1.883 -1.076 4.438 1.00 12.50 C ATOM 0 H VAL A 40 -2.906 2.460 2.238 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.852 1.443 4.961 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.842 -0.464 3.770 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.655 -1.476 1.842 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.141 0.198 1.482 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.449 -0.168 1.895 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -2.046 -2.126 4.193 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.843 -0.815 4.242 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.106 -0.910 5.492 1.00 12.50 H new ATOM 265 N ALA A 41 -0.286 1.279 4.735 1.00 12.50 N ATOM 266 CA ALA A 41 1.146 1.549 4.669 1.00 12.50 C ATOM 267 C ALA A 41 1.935 0.273 4.394 1.00 12.50 C ATOM 268 O ALA A 41 1.627 -0.786 4.939 1.00 12.50 O ATOM 269 CB ALA A 41 1.611 2.155 5.991 1.00 50.00 C ATOM 0 H ALA A 41 -0.594 0.834 5.600 1.00 12.50 H new ATOM 0 HA ALA A 41 1.325 2.248 3.852 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.681 2.357 5.942 1.00 50.00 H new ATOM 0 HB2 ALA A 41 1.074 3.086 6.173 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.410 1.455 6.802 1.00 50.00 H new ATOM 275 N CYS A 42 2.962 0.386 3.550 1.00 12.50 N ATOM 276 CA CYS A 42 3.801 -0.765 3.217 1.00 12.50 C ATOM 277 C CYS A 42 4.432 -1.349 4.483 1.00 12.50 C ATOM 278 O CYS A 42 5.319 -0.738 5.082 1.00 12.50 O ATOM 279 CB CYS A 42 4.913 -0.352 2.236 1.00 12.50 C ATOM 280 SG CYS A 42 5.161 -1.710 0.972 1.00 12.50 S ATOM 0 H CYS A 42 3.231 1.255 3.088 1.00 12.50 H new ATOM 0 HA CYS A 42 3.171 -1.521 2.748 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.646 0.580 1.738 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.841 -0.169 2.777 1.00 12.50 H new ATOM 0 HG CYS A 42 4.353 -2.695 1.229 1.00 12.50 H new ATOM 285 N ASP A 43 3.968 -2.532 4.884 1.00 12.50 N ATOM 286 CA ASP A 43 4.494 -3.188 6.076 1.00 12.50 C ATOM 287 C ASP A 43 5.592 -4.169 5.689 1.00 12.50 C ATOM 288 O ASP A 43 5.661 -5.289 6.198 1.00 12.50 O ATOM 289 CB ASP A 43 3.371 -3.923 6.811 1.00 12.50 C ATOM 290 CG ASP A 43 3.577 -3.818 8.322 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.766 -2.711 8.800 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.541 -4.845 8.978 1.00 12.50 O ATOM 0 H ASP A 43 3.234 -3.051 4.403 1.00 12.50 H new ATOM 0 HA ASP A 43 4.913 -2.431 6.739 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.406 -3.496 6.537 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.353 -4.971 6.510 1.00 12.50 H new ATOM 297 N ASN A 44 6.446 -3.724 4.775 1.00 12.50 N ATOM 298 CA ASN A 44 7.556 -4.538 4.291 1.00 12.50 C ATOM 299 C ASN A 44 8.885 -3.871 4.651 1.00 12.50 C ATOM 300 O ASN A 44 9.056 -2.670 4.433 1.00 12.50 O ATOM 301 CB ASN A 44 7.435 -4.701 2.766 1.00 12.50 C ATOM 302 CG ASN A 44 8.806 -4.850 2.106 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.732 -5.402 2.697 1.00 12.50 O ATOM 304 ND2 ASN A 44 8.985 -4.392 0.899 1.00 12.50 N ATOM 0 H ASN A 44 6.391 -2.798 4.351 1.00 12.50 H new ATOM 0 HA ASN A 44 7.524 -5.521 4.761 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.825 -5.575 2.540 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.921 -3.836 2.347 1.00 12.50 H new ATOM 0 HD21 ASN A 44 9.893 -4.492 0.445 1.00 12.50 H new ATOM 0 HD22 ASN A 44 8.217 -3.934 0.408 1.00 12.50 H new ATOM 311 N PRO A 45 9.824 -4.626 5.184 1.00 12.50 N ATOM 312 CA PRO A 45 11.169 -4.101 5.568 1.00 12.50 C ATOM 313 C PRO A 45 11.722 -3.139 4.515 1.00 12.50 C ATOM 314 O PRO A 45 12.527 -2.259 4.819 1.00 12.50 O ATOM 315 CB PRO A 45 12.023 -5.364 5.677 1.00 25.00 C ATOM 316 CG PRO A 45 11.069 -6.448 6.060 1.00 25.00 C ATOM 317 CD PRO A 45 9.703 -6.065 5.482 1.00 25.00 C ATOM 0 HA PRO A 45 11.148 -3.521 6.491 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.516 -5.589 4.731 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.807 -5.246 6.425 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.399 -7.409 5.666 1.00 25.00 H new ATOM 0 HG3 PRO A 45 11.015 -6.549 7.144 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.476 -6.639 4.584 1.00 25.00 H new ATOM 0 HD3 PRO A 45 8.901 -6.258 6.195 1.00 25.00 H new ATOM 325 N ALA A 46 11.253 -3.310 3.279 1.00 12.50 N ATOM 326 CA ALA A 46 11.662 -2.452 2.173 1.00 12.50 C ATOM 327 C ALA A 46 10.490 -1.555 1.768 1.00 12.50 C ATOM 328 O ALA A 46 10.275 -0.512 2.384 1.00 12.50 O ATOM 329 CB ALA A 46 12.121 -3.303 0.987 1.00 50.00 C ATOM 0 H ALA A 46 10.587 -4.038 3.021 1.00 12.50 H new ATOM 0 HA ALA A 46 12.498 -1.827 2.488 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.424 -2.651 0.167 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.965 -3.923 1.289 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.301 -3.942 0.659 1.00 50.00 H new ATOM 335 N CYS A 47 9.723 -1.972 0.749 1.00 12.50 N ATOM 336 CA CYS A 47 8.564 -1.193 0.298 1.00 12.50 C ATOM 337 C CYS A 47 8.991 0.255 -0.011 1.00 12.50 C ATOM 338 O CYS A 47 9.181 1.057 0.904 1.00 12.50 O ATOM 339 CB CYS A 47 7.490 -1.195 1.399 1.00 12.50 C ATOM 340 SG CYS A 47 5.967 -2.107 0.875 1.00 12.50 S ATOM 0 H CYS A 47 9.883 -2.834 0.228 1.00 12.50 H new ATOM 0 HA CYS A 47 8.158 -1.642 -0.608 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.895 -1.653 2.301 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.229 -0.168 1.653 1.00 12.50 H new ATOM 0 HG CYS A 47 5.063 -1.256 0.488 1.00 12.50 H new ATOM 345 N PRO A 48 9.164 0.599 -1.268 1.00 12.50 N ATOM 346 CA PRO A 48 9.604 1.970 -1.688 1.00 12.50 C ATOM 347 C PRO A 48 8.824 3.093 -1.003 1.00 12.50 C ATOM 348 O PRO A 48 9.360 4.182 -0.786 1.00 12.50 O ATOM 349 CB PRO A 48 9.387 1.997 -3.210 1.00 25.00 C ATOM 350 CG PRO A 48 8.706 0.713 -3.571 1.00 25.00 C ATOM 351 CD PRO A 48 8.956 -0.269 -2.430 1.00 25.00 C ATOM 0 HA PRO A 48 10.640 2.148 -1.401 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.777 2.853 -3.499 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.338 2.092 -3.735 1.00 25.00 H new ATOM 0 HG2 PRO A 48 7.637 0.872 -3.714 1.00 25.00 H new ATOM 0 HG3 PRO A 48 9.098 0.320 -4.509 1.00 25.00 H new ATOM 0 HD2 PRO A 48 8.108 -0.938 -2.284 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.827 -0.895 -2.624 1.00 25.00 H new ATOM 359 N PHE A 49 7.570 2.826 -0.657 1.00 12.50 N ATOM 360 CA PHE A 49 6.740 3.823 0.012 1.00 12.50 C ATOM 361 C PHE A 49 6.104 3.202 1.252 1.00 12.50 C ATOM 362 O PHE A 49 6.386 2.050 1.580 1.00 12.50 O ATOM 363 CB PHE A 49 5.657 4.337 -0.947 1.00 50.00 C ATOM 364 CG PHE A 49 6.135 5.593 -1.635 1.00 50.00 C ATOM 365 CD1 PHE A 49 5.911 6.844 -1.049 1.00 50.00 C ATOM 366 CD2 PHE A 49 6.796 5.504 -2.867 1.00 50.00 C ATOM 367 CE1 PHE A 49 6.348 8.007 -1.695 1.00 50.00 C ATOM 368 CE2 PHE A 49 7.234 6.666 -3.512 1.00 50.00 C ATOM 369 CZ PHE A 49 7.009 7.918 -2.927 1.00 50.00 C ATOM 0 H PHE A 49 7.107 1.933 -0.827 1.00 12.50 H new ATOM 0 HA PHE A 49 7.359 4.668 0.314 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.422 3.573 -1.688 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.738 4.540 -0.397 1.00 50.00 H new ATOM 0 HD1 PHE A 49 5.401 6.912 -0.099 1.00 50.00 H new ATOM 0 HD2 PHE A 49 6.968 4.538 -3.319 1.00 50.00 H new ATOM 0 HE1 PHE A 49 6.175 8.973 -1.243 1.00 50.00 H new ATOM 0 HE2 PHE A 49 7.745 6.597 -4.461 1.00 50.00 H new ATOM 0 HZ PHE A 49 7.345 8.815 -3.426 1.00 50.00 H new ATOM 379 N GLU A 50 5.256 3.959 1.945 1.00 12.50 N ATOM 380 CA GLU A 50 4.605 3.442 3.149 1.00 12.50 C ATOM 381 C GLU A 50 3.155 3.917 3.237 1.00 12.50 C ATOM 382 O GLU A 50 2.614 4.073 4.327 1.00 12.50 O ATOM 383 CB GLU A 50 5.382 3.877 4.402 1.00 12.50 C ATOM 384 CG GLU A 50 6.493 2.859 4.695 1.00 12.50 C ATOM 385 CD GLU A 50 6.969 2.988 6.143 1.00 12.50 C ATOM 386 OE1 GLU A 50 7.051 4.107 6.626 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.251 1.966 6.745 1.00 12.50 O ATOM 0 H GLU A 50 5.006 4.917 1.700 1.00 12.50 H new ATOM 0 HA GLU A 50 4.603 2.354 3.092 1.00 12.50 H new ATOM 0 HB2 GLU A 50 5.812 4.867 4.251 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.707 3.950 5.255 1.00 12.50 H new ATOM 0 HG2 GLU A 50 6.125 1.849 4.515 1.00 12.50 H new ATOM 0 HG3 GLU A 50 7.330 3.019 4.015 1.00 12.50 H new ATOM 394 N TRP A 51 2.531 4.127 2.078 1.00 12.50 N ATOM 395 CA TRP A 51 1.136 4.565 2.023 1.00 12.50 C ATOM 396 C TRP A 51 0.563 4.293 0.632 1.00 12.50 C ATOM 397 O TRP A 51 1.079 4.782 -0.373 1.00 12.50 O ATOM 398 CB TRP A 51 1.025 6.058 2.355 1.00 12.50 C ATOM 399 CG TRP A 51 1.137 6.262 3.838 1.00 12.50 C ATOM 400 CD1 TRP A 51 2.036 7.074 4.441 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.343 5.665 4.913 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.853 7.009 5.809 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.825 6.156 6.151 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.733 4.757 4.937 1.00 12.50 C ATOM 405 CZ2 TRP A 51 0.264 5.758 7.366 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.301 4.358 6.158 1.00 12.50 C ATOM 407 CH2 TRP A 51 -0.803 4.855 7.369 1.00 12.50 C ATOM 0 H TRP A 51 2.969 4.001 1.165 1.00 12.50 H new ATOM 0 HA TRP A 51 0.565 4.005 2.763 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.811 6.613 1.843 1.00 12.50 H new ATOM 0 HB3 TRP A 51 0.073 6.449 1.996 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.777 7.675 3.935 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.412 7.530 6.485 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.124 4.365 4.010 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.652 6.145 8.297 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.128 3.663 6.163 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.243 4.541 8.304 1.00 12.50 H new ATOM 418 N PHE A 52 -0.490 3.483 0.582 1.00 12.50 N ATOM 419 CA PHE A 52 -1.119 3.121 -0.686 1.00 12.50 C ATOM 420 C PHE A 52 -2.622 2.978 -0.493 1.00 12.50 C ATOM 421 O PHE A 52 -3.076 2.636 0.597 1.00 12.50 O ATOM 422 CB PHE A 52 -0.536 1.799 -1.209 1.00 12.50 C ATOM 423 CG PHE A 52 0.976 1.846 -1.162 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.636 1.895 0.071 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.720 1.851 -2.350 1.00 12.50 C ATOM 426 CE1 PHE A 52 3.029 1.947 0.118 1.00 12.50 C ATOM 427 CE2 PHE A 52 3.118 1.900 -2.299 1.00 12.50 C ATOM 428 CZ PHE A 52 3.770 1.948 -1.064 1.00 12.50 C ATOM 0 H PHE A 52 -0.926 3.065 1.404 1.00 12.50 H new ATOM 0 HA PHE A 52 -0.921 3.907 -1.414 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -0.901 0.967 -0.606 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -0.871 1.623 -2.231 1.00 12.50 H new ATOM 0 HD1 PHE A 52 1.066 1.893 0.988 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.215 1.817 -3.304 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.535 1.987 1.071 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.692 1.901 -3.214 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.849 1.986 -1.025 1.00 12.50 H new ATOM 438 N HIS A 53 -3.396 3.248 -1.542 1.00 12.50 N ATOM 439 CA HIS A 53 -4.854 3.149 -1.442 1.00 12.50 C ATOM 440 C HIS A 53 -5.336 1.770 -1.837 1.00 12.50 C ATOM 441 O HIS A 53 -4.613 0.999 -2.467 1.00 12.50 O ATOM 442 CB HIS A 53 -5.566 4.163 -2.345 1.00 12.50 C ATOM 443 CG HIS A 53 -4.709 5.372 -2.584 1.00 12.50 C ATOM 444 ND1 HIS A 53 -3.467 5.290 -3.183 1.00 12.50 N ATOM 445 CD2 HIS A 53 -4.920 6.699 -2.335 1.00 12.50 C ATOM 446 CE1 HIS A 53 -2.977 6.538 -3.273 1.00 12.50 C ATOM 447 NE2 HIS A 53 -3.823 7.437 -2.769 1.00 12.50 N ATOM 0 H HIS A 53 -3.048 3.533 -2.457 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.095 3.356 -0.399 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -5.813 3.695 -3.298 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -6.507 4.466 -1.885 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -5.804 7.112 -1.872 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -2.016 6.783 -3.701 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -3.694 8.447 -2.714 1.00 12.50 H new ATOM 456 N TYR A 54 -6.581 1.483 -1.482 1.00 12.50 N ATOM 457 CA TYR A 54 -7.188 0.206 -1.819 1.00 12.50 C ATOM 458 C TYR A 54 -7.620 0.248 -3.271 1.00 12.50 C ATOM 459 O TYR A 54 -7.600 -0.767 -3.971 1.00 12.50 O ATOM 460 CB TYR A 54 -8.368 -0.063 -0.885 1.00 12.50 C ATOM 461 CG TYR A 54 -7.862 -0.141 0.547 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.500 0.056 0.830 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.755 -0.409 1.592 1.00 12.50 C ATOM 464 CE1 TYR A 54 -6.039 -0.014 2.142 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.286 -0.475 2.910 1.00 12.50 C ATOM 466 CZ TYR A 54 -6.930 -0.278 3.183 1.00 50.00 C ATOM 467 OH TYR A 54 -6.466 -0.338 4.477 1.00 50.00 O ATOM 0 H TYR A 54 -7.188 2.117 -0.962 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.475 -0.608 -1.690 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -9.110 0.730 -0.979 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -8.861 -0.995 -1.161 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.808 0.262 0.027 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.803 -0.564 1.382 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -4.991 0.136 2.354 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -8.974 -0.679 3.717 1.00 12.50 H new ATOM 0 HH TYR A 54 -5.777 0.346 4.610 1.00 50.00 H new ATOM 477 N GLY A 55 -7.941 1.454 -3.731 1.00 12.50 N ATOM 478 CA GLY A 55 -8.300 1.664 -5.123 1.00 12.50 C ATOM 479 C GLY A 55 -7.013 1.626 -5.937 1.00 12.50 C ATOM 480 O GLY A 55 -7.007 1.286 -7.122 1.00 12.50 O ATOM 0 H GLY A 55 -7.959 2.298 -3.158 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.991 0.892 -5.462 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.805 2.622 -5.249 1.00 12.50 H new ATOM 484 N CYS A 56 -5.921 1.960 -5.245 1.00 12.50 N ATOM 485 CA CYS A 56 -4.585 1.957 -5.826 1.00 12.50 C ATOM 486 C CYS A 56 -4.106 0.517 -5.989 1.00 12.50 C ATOM 487 O CYS A 56 -3.651 0.114 -7.062 1.00 12.50 O ATOM 488 CB CYS A 56 -3.624 2.706 -4.885 1.00 12.50 C ATOM 489 SG CYS A 56 -2.546 3.858 -5.806 1.00 12.50 S ATOM 0 H CYS A 56 -5.943 2.240 -4.264 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.608 2.447 -6.799 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.198 3.259 -4.142 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.010 1.987 -4.343 1.00 12.50 H new ATOM 0 HG CYS A 56 -2.334 4.921 -5.088 1.00 12.50 H new ATOM 494 N VAL A 57 -4.210 -0.253 -4.902 1.00 12.50 N ATOM 495 CA VAL A 57 -3.774 -1.644 -4.909 1.00 12.50 C ATOM 496 C VAL A 57 -4.959 -2.593 -5.099 1.00 12.50 C ATOM 497 O VAL A 57 -5.817 -2.372 -5.956 1.00 12.50 O ATOM 498 CB VAL A 57 -3.067 -1.957 -3.588 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.947 -0.943 -3.342 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.075 -1.883 -2.441 1.00 12.50 C ATOM 0 H VAL A 57 -4.591 0.066 -4.011 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.088 -1.789 -5.743 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.641 -2.959 -3.640 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.449 -1.173 -2.400 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.225 -0.994 -4.157 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.369 0.061 -3.294 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.572 -2.106 -1.500 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.502 -0.881 -2.396 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -4.870 -2.609 -2.608 1.00 12.50 H new ATOM 510 N GLY A 58 -4.994 -3.658 -4.294 1.00 12.50 N ATOM 511 CA GLY A 58 -6.072 -4.641 -4.382 1.00 12.50 C ATOM 512 C GLY A 58 -6.382 -5.296 -3.030 1.00 12.50 C ATOM 513 O GLY A 58 -5.784 -6.309 -2.671 1.00 12.50 O ATOM 0 H GLY A 58 -4.294 -3.859 -3.580 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -6.971 -4.156 -4.762 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -5.798 -5.413 -5.101 1.00 12.50 H new ATOM 517 N LEU A 59 -7.355 -4.730 -2.314 1.00 12.50 N ATOM 518 CA LEU A 59 -7.800 -5.271 -1.025 1.00 12.50 C ATOM 519 C LEU A 59 -9.034 -4.524 -0.531 1.00 12.50 C ATOM 520 O LEU A 59 -9.045 -3.296 -0.446 1.00 12.50 O ATOM 521 CB LEU A 59 -6.715 -5.238 0.080 1.00 12.50 C ATOM 522 CG LEU A 59 -5.733 -4.050 -0.033 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.415 -2.770 -0.514 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.145 -3.772 1.354 1.00 12.50 C ATOM 0 H LEU A 59 -7.854 -3.890 -2.607 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.032 -6.319 -1.214 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.204 -5.199 1.053 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.148 -6.168 0.045 1.00 12.50 H new ATOM 0 HG LEU A 59 -4.969 -4.324 -0.760 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.680 -1.967 -0.576 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -6.852 -2.938 -1.498 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.200 -2.490 0.188 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.449 -2.936 1.293 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -5.949 -3.525 2.047 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.618 -4.657 1.710 1.00 12.50 H new ATOM 536 N LYS A 60 -10.073 -5.280 -0.190 1.00 12.50 N ATOM 537 CA LYS A 60 -11.306 -4.692 0.316 1.00 12.50 C ATOM 538 C LYS A 60 -11.171 -4.479 1.815 1.00 12.50 C ATOM 539 O LYS A 60 -11.400 -5.396 2.606 1.00 12.50 O ATOM 540 CB LYS A 60 -12.486 -5.621 0.017 1.00 50.00 C ATOM 541 CG LYS A 60 -12.643 -5.780 -1.500 1.00 50.00 C ATOM 542 CD LYS A 60 -13.793 -6.747 -1.799 1.00 50.00 C ATOM 543 CE LYS A 60 -15.125 -6.092 -1.423 1.00 50.00 C ATOM 544 NZ LYS A 60 -16.181 -6.528 -2.378 1.00 50.00 N ATOM 0 H LYS A 60 -10.085 -6.298 -0.255 1.00 12.50 H new ATOM 0 HA LYS A 60 -11.487 -3.734 -0.172 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.322 -6.594 0.480 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -13.401 -5.213 0.447 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -12.840 -4.811 -1.959 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -11.716 -6.155 -1.934 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -13.792 -7.013 -2.856 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -13.659 -7.672 -1.238 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -15.404 -6.368 -0.406 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -15.027 -5.007 -1.444 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -17.086 -6.083 -2.122 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -15.916 -6.244 -3.343 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -16.280 -7.562 -2.337 1.00 50.00 H new ATOM 558 N GLN A 61 -10.770 -3.263 2.189 1.00 12.50 N ATOM 559 CA GLN A 61 -10.566 -2.908 3.593 1.00 12.50 C ATOM 560 C GLN A 61 -9.203 -3.414 4.070 1.00 12.50 C ATOM 561 O GLN A 61 -8.502 -4.113 3.333 1.00 12.50 O ATOM 562 CB GLN A 61 -11.702 -3.473 4.471 1.00 25.00 C ATOM 563 CG GLN A 61 -11.190 -4.615 5.361 1.00 25.00 C ATOM 564 CD GLN A 61 -12.366 -5.378 5.965 1.00 50.00 C ATOM 565 OE1 GLN A 61 -13.285 -5.779 5.250 1.00 50.00 O ATOM 566 NE2 GLN A 61 -12.390 -5.605 7.250 1.00 50.00 N ATOM 0 H GLN A 61 -10.579 -2.504 1.535 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.583 -1.822 3.685 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -12.115 -2.679 5.093 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -12.511 -3.835 3.837 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -10.569 -5.293 4.775 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -10.561 -4.213 6.155 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -11.628 -5.272 7.841 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -13.171 -6.115 7.663 1.00 50.00 H new ATOM 575 N ALA A 62 -8.832 -3.054 5.297 1.00 12.50 N ATOM 576 CA ALA A 62 -7.549 -3.477 5.855 1.00 12.50 C ATOM 577 C ALA A 62 -7.754 -4.500 6.973 1.00 12.50 C ATOM 578 O ALA A 62 -8.135 -4.138 8.089 1.00 12.50 O ATOM 579 CB ALA A 62 -6.788 -2.272 6.413 1.00 50.00 C ATOM 0 H ALA A 62 -9.396 -2.475 5.919 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.971 -3.935 5.053 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -5.835 -2.603 6.825 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -6.608 -1.553 5.613 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -7.379 -1.801 7.198 1.00 50.00 H new ATOM 585 N PRO A 63 -7.500 -5.759 6.703 1.00 16.66 N ATOM 586 CA PRO A 63 -7.648 -6.840 7.722 1.00 16.66 C ATOM 587 C PRO A 63 -6.822 -6.550 8.973 1.00 16.66 C ATOM 588 O PRO A 63 -5.795 -5.872 8.904 1.00 16.66 O ATOM 589 CB PRO A 63 -7.138 -8.100 7.012 1.00 16.66 C ATOM 590 CG PRO A 63 -7.221 -7.801 5.552 1.00 16.66 C ATOM 591 CD PRO A 63 -7.048 -6.290 5.407 1.00 16.66 C ATOM 0 HA PRO A 63 -8.677 -6.938 8.067 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -6.114 -8.329 7.307 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -7.745 -8.968 7.269 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -6.446 -8.335 5.002 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -8.179 -8.122 5.144 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -6.010 -6.024 5.205 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -7.644 -5.896 4.584 1.00 16.66 H new ATOM 599 N LYS A 64 -7.277 -7.065 10.111 1.00 25.00 N ATOM 600 CA LYS A 64 -6.575 -6.852 11.373 1.00 25.00 C ATOM 601 C LYS A 64 -5.116 -7.292 11.266 1.00 25.00 C ATOM 602 O LYS A 64 -4.258 -6.802 12.001 1.00 25.00 O ATOM 603 CB LYS A 64 -7.261 -7.637 12.495 1.00 25.00 C ATOM 604 CG LYS A 64 -8.658 -7.059 12.753 1.00 25.00 C ATOM 605 CD LYS A 64 -9.332 -7.834 13.892 1.00 25.00 C ATOM 606 CE LYS A 64 -10.723 -7.253 14.162 1.00 25.00 C ATOM 607 NZ LYS A 64 -11.479 -7.155 12.881 1.00 25.00 N ATOM 0 H LYS A 64 -8.123 -7.629 10.186 1.00 25.00 H new ATOM 0 HA LYS A 64 -6.605 -5.786 11.600 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -7.337 -8.689 12.221 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -6.663 -7.587 13.405 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -8.584 -6.003 13.012 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -9.262 -7.123 11.848 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -9.413 -8.889 13.629 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -8.722 -7.777 14.794 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -11.262 -7.886 14.867 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -10.635 -6.268 14.620 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -12.499 -7.212 13.075 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -11.264 -6.248 12.420 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -11.202 -7.937 12.254 1.00 25.00 H new ATOM 621 N GLY A 65 -4.844 -8.219 10.349 1.00 25.00 N ATOM 622 CA GLY A 65 -3.486 -8.723 10.157 1.00 25.00 C ATOM 623 C GLY A 65 -2.587 -7.665 9.526 1.00 25.00 C ATOM 624 O GLY A 65 -2.522 -6.529 9.999 1.00 25.00 O ATOM 0 H GLY A 65 -5.541 -8.634 9.731 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -3.071 -9.031 11.117 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -3.511 -9.608 9.522 1.00 25.00 H new ATOM 628 N LYS A 66 -1.889 -8.048 8.458 1.00 12.50 N ATOM 629 CA LYS A 66 -0.991 -7.127 7.770 1.00 12.50 C ATOM 630 C LYS A 66 -1.186 -7.194 6.260 1.00 12.50 C ATOM 631 O LYS A 66 -1.365 -8.274 5.692 1.00 12.50 O ATOM 632 CB LYS A 66 0.470 -7.469 8.080 1.00 12.50 C ATOM 633 CG LYS A 66 0.727 -7.414 9.587 1.00 12.50 C ATOM 634 CD LYS A 66 2.194 -7.762 9.859 1.00 12.50 C ATOM 635 CE LYS A 66 2.524 -7.526 11.336 1.00 12.50 C ATOM 636 NZ LYS A 66 3.828 -6.813 11.440 1.00 12.50 N ATOM 0 H LYS A 66 -1.928 -8.984 8.054 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.226 -6.123 8.124 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.705 -8.464 7.702 1.00 12.50 H new ATOM 0 HB3 LYS A 66 1.130 -6.769 7.567 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.499 -6.420 9.971 1.00 12.50 H new ATOM 0 HG3 LYS A 66 0.072 -8.114 10.106 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.384 -8.803 9.597 1.00 12.50 H new ATOM 0 HD3 LYS A 66 2.843 -7.152 9.231 1.00 12.50 H new ATOM 0 HE2 LYS A 66 1.736 -6.938 11.807 1.00 12.50 H new ATOM 0 HE3 LYS A 66 2.573 -8.477 11.866 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 3.922 -6.399 12.389 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 4.605 -7.485 11.276 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 3.868 -6.057 10.727 1.00 12.50 H new ATOM 650 N TRP A 67 -1.103 -6.032 5.619 1.00 99.99 N ATOM 651 CA TRP A 67 -1.219 -5.942 4.169 1.00 99.99 C ATOM 652 C TRP A 67 0.093 -5.403 3.619 1.00 99.99 C ATOM 653 O TRP A 67 0.872 -4.791 4.352 1.00 99.99 O ATOM 654 CB TRP A 67 -2.377 -5.017 3.770 1.00 99.99 C ATOM 655 CG TRP A 67 -2.221 -4.576 2.341 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.706 -3.389 1.950 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.570 -5.289 1.115 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.728 -3.320 0.570 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.243 -4.469 0.009 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.131 -6.551 0.857 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.465 -4.884 -1.303 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.355 -6.973 -0.464 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.022 -6.141 -1.541 1.00 99.99 C ATOM 0 H TRP A 67 -0.955 -5.136 6.084 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.426 -6.930 3.757 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.327 -5.536 3.896 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.400 -4.147 4.426 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.337 -2.618 2.610 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.403 -2.517 0.032 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.392 -7.201 1.679 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.208 -4.238 -2.129 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -3.787 -7.945 -0.651 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.196 -6.472 -2.554 1.00 99.99 H new ATOM 674 N TYR A 68 0.338 -5.626 2.338 1.00 99.99 N ATOM 675 CA TYR A 68 1.565 -5.149 1.725 1.00 99.99 C ATOM 676 C TYR A 68 1.264 -4.027 0.755 1.00 99.99 C ATOM 677 O TYR A 68 0.442 -4.172 -0.144 1.00 99.99 O ATOM 678 CB TYR A 68 2.278 -6.293 1.022 1.00 99.99 C ATOM 679 CG TYR A 68 3.054 -7.063 2.062 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.250 -6.539 2.572 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.571 -8.290 2.527 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.961 -7.247 3.546 1.00 99.99 C ATOM 683 CE2 TYR A 68 3.284 -8.997 3.501 1.00 99.99 C ATOM 684 CZ TYR A 68 4.479 -8.476 4.010 1.00 99.99 C ATOM 685 OH TYR A 68 5.180 -9.174 4.972 1.00 99.99 O ATOM 0 H TYR A 68 -0.289 -6.128 1.709 1.00 99.99 H new ATOM 0 HA TYR A 68 2.222 -4.761 2.503 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.558 -6.943 0.524 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.948 -5.910 0.252 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.622 -5.590 2.213 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.648 -8.692 2.135 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.883 -6.845 3.940 1.00 99.99 H new ATOM 0 HE2 TYR A 68 2.912 -9.945 3.860 1.00 99.99 H new ATOM 0 HH TYR A 68 4.707 -10.006 5.182 1.00 99.99 H new ATOM 695 N CYS A 69 1.931 -2.908 0.979 1.00 99.99 N ATOM 696 CA CYS A 69 1.756 -1.710 0.168 1.00 99.99 C ATOM 697 C CYS A 69 1.343 -2.009 -1.272 1.00 99.99 C ATOM 698 O CYS A 69 0.592 -1.244 -1.870 1.00 99.99 O ATOM 699 CB CYS A 69 3.042 -0.891 0.175 1.00 99.99 C ATOM 700 SG CYS A 69 4.501 -1.924 0.640 1.00 99.99 S ATOM 0 H CYS A 69 2.612 -2.802 1.731 1.00 99.99 H new ATOM 0 HA CYS A 69 0.940 -1.144 0.617 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.203 -0.456 -0.811 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.943 -0.063 0.877 1.00 99.99 H new ATOM 0 HG CYS A 69 5.574 -1.428 0.099 1.00 99.99 H new ATOM 705 N SER A 70 1.829 -3.113 -1.823 1.00 99.99 N ATOM 706 CA SER A 70 1.490 -3.479 -3.196 1.00 99.99 C ATOM 707 C SER A 70 1.860 -4.930 -3.470 1.00 99.99 C ATOM 708 O SER A 70 2.609 -5.542 -2.705 1.00 99.99 O ATOM 709 CB SER A 70 2.234 -2.574 -4.182 1.00 99.99 C ATOM 710 OG SER A 70 1.571 -1.320 -4.265 1.00 99.99 O ATOM 0 H SER A 70 2.453 -3.766 -1.349 1.00 99.99 H new ATOM 0 HA SER A 70 0.415 -3.354 -3.326 1.00 99.99 H new ATOM 0 HB2 SER A 70 3.264 -2.432 -3.856 1.00 99.99 H new ATOM 0 HB3 SER A 70 2.273 -3.043 -5.165 1.00 99.99 H new ATOM 0 HG SER A 70 0.895 -1.260 -3.558 1.00 99.99 H new ATOM 716 N LYS A 71 1.345 -5.472 -4.575 1.00 99.99 N ATOM 717 CA LYS A 71 1.648 -6.850 -4.949 1.00 99.99 C ATOM 718 C LYS A 71 3.160 -7.059 -4.924 1.00 99.99 C ATOM 719 O LYS A 71 3.647 -8.181 -4.775 1.00 99.99 O ATOM 720 CB LYS A 71 1.101 -7.150 -6.349 1.00 99.99 C ATOM 721 CG LYS A 71 -0.430 -7.086 -6.332 1.00 99.99 C ATOM 722 CD LYS A 71 -0.976 -7.619 -7.661 1.00 99.99 C ATOM 723 CE LYS A 71 -2.485 -7.377 -7.738 1.00 99.99 C ATOM 724 NZ LYS A 71 -3.173 -8.181 -6.689 1.00 99.99 N ATOM 0 H LYS A 71 0.723 -4.983 -5.219 1.00 99.99 H new ATOM 0 HA LYS A 71 1.176 -7.528 -4.238 1.00 99.99 H new ATOM 0 HB2 LYS A 71 1.496 -6.430 -7.066 1.00 99.99 H new ATOM 0 HB3 LYS A 71 1.429 -8.137 -6.674 1.00 99.99 H new ATOM 0 HG2 LYS A 71 -0.821 -7.676 -5.503 1.00 99.99 H new ATOM 0 HG3 LYS A 71 -0.760 -6.059 -6.176 1.00 99.99 H new ATOM 0 HD2 LYS A 71 -0.477 -7.124 -8.494 1.00 99.99 H new ATOM 0 HD3 LYS A 71 -0.765 -8.685 -7.750 1.00 99.99 H new ATOM 0 HE2 LYS A 71 -2.701 -6.318 -7.599 1.00 99.99 H new ATOM 0 HE3 LYS A 71 -2.858 -7.652 -8.725 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 -4.199 -8.165 -6.857 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 -2.832 -9.163 -6.724 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 -2.969 -7.777 -5.753 1.00 99.99 H new ATOM 738 N ASP A 72 3.890 -5.951 -5.050 1.00 99.99 N ATOM 739 CA ASP A 72 5.345 -5.979 -5.024 1.00 99.99 C ATOM 740 C ASP A 72 5.844 -5.775 -3.594 1.00 99.99 C ATOM 741 O ASP A 72 6.679 -6.528 -3.112 1.00 99.99 O ATOM 742 CB ASP A 72 5.899 -4.874 -5.928 1.00 99.99 C ATOM 743 CG ASP A 72 7.371 -5.130 -6.242 1.00 99.99 C ATOM 744 OD1 ASP A 72 7.738 -6.286 -6.391 1.00 99.99 O ATOM 745 OD2 ASP A 72 8.112 -4.166 -6.335 1.00 99.99 O ATOM 0 H ASP A 72 3.491 -5.020 -5.172 1.00 99.99 H new ATOM 0 HA ASP A 72 5.690 -6.947 -5.387 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.325 -4.831 -6.854 1.00 99.99 H new ATOM 0 HB3 ASP A 72 5.788 -3.906 -5.439 1.00 99.99 H new ATOM 750 N CYS A 73 5.311 -4.751 -2.927 1.00 12.50 N ATOM 751 CA CYS A 73 5.684 -4.441 -1.543 1.00 12.50 C ATOM 752 C CYS A 73 5.870 -5.735 -0.736 1.00 12.50 C ATOM 753 O CYS A 73 6.797 -5.844 0.067 1.00 12.50 O ATOM 754 CB CYS A 73 4.578 -3.576 -0.925 1.00 12.50 C ATOM 755 SG CYS A 73 5.246 -2.323 0.281 1.00 12.50 S ATOM 0 H CYS A 73 4.616 -4.118 -3.324 1.00 12.50 H new ATOM 0 HA CYS A 73 6.629 -3.899 -1.526 1.00 12.50 H new ATOM 0 HB2 CYS A 73 4.038 -3.060 -1.719 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.860 -4.219 -0.416 1.00 12.50 H new ATOM 0 HG CYS A 73 4.296 -1.942 1.082 1.00 12.50 H new ATOM 760 N LYS A 74 4.995 -6.723 -0.974 1.00 12.50 N ATOM 761 CA LYS A 74 5.094 -8.010 -0.277 1.00 12.50 C ATOM 762 C LYS A 74 6.223 -8.845 -0.876 1.00 12.50 C ATOM 763 O LYS A 74 6.984 -9.488 -0.153 1.00 12.50 O ATOM 764 CB LYS A 74 3.760 -8.779 -0.359 1.00 16.66 C ATOM 765 CG LYS A 74 3.750 -9.741 -1.556 1.00 16.66 C ATOM 766 CD LYS A 74 2.363 -10.383 -1.687 1.00 50.00 C ATOM 767 CE LYS A 74 2.086 -11.279 -0.475 1.00 50.00 C ATOM 768 NZ LYS A 74 1.076 -12.313 -0.838 1.00 50.00 N ATOM 0 H LYS A 74 4.221 -6.656 -1.635 1.00 12.50 H new ATOM 0 HA LYS A 74 5.314 -7.818 0.773 1.00 12.50 H new ATOM 0 HB2 LYS A 74 3.602 -9.339 0.563 1.00 16.66 H new ATOM 0 HB3 LYS A 74 2.934 -8.073 -0.449 1.00 16.66 H new ATOM 0 HG2 LYS A 74 4.001 -9.203 -2.470 1.00 16.66 H new ATOM 0 HG3 LYS A 74 4.508 -10.513 -1.422 1.00 16.66 H new ATOM 0 HD2 LYS A 74 1.600 -9.608 -1.759 1.00 50.00 H new ATOM 0 HD3 LYS A 74 2.310 -10.970 -2.604 1.00 50.00 H new ATOM 0 HE2 LYS A 74 3.008 -11.757 -0.145 1.00 50.00 H new ATOM 0 HE3 LYS A 74 1.723 -10.678 0.359 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 0.889 -12.920 -0.014 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 0.194 -11.848 -1.133 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 1.439 -12.894 -1.621 1.00 50.00 H new ATOM 782 N GLU A 75 6.328 -8.813 -2.200 1.00 12.50 N ATOM 783 CA GLU A 75 7.372 -9.553 -2.901 1.00 12.50 C ATOM 784 C GLU A 75 8.735 -8.947 -2.581 1.00 12.50 C ATOM 785 O GLU A 75 9.742 -9.653 -2.511 1.00 12.50 O ATOM 786 CB GLU A 75 7.120 -9.498 -4.411 1.00 50.00 C ATOM 787 CG GLU A 75 8.032 -10.498 -5.131 1.00 50.00 C ATOM 788 CD GLU A 75 7.840 -10.396 -6.646 1.00 50.00 C ATOM 789 OE1 GLU A 75 7.372 -9.363 -7.103 1.00 50.00 O ATOM 790 OE2 GLU A 75 8.166 -11.353 -7.328 1.00 50.00 O ATOM 0 H GLU A 75 5.704 -8.284 -2.809 1.00 12.50 H new ATOM 0 HA GLU A 75 7.357 -10.593 -2.574 1.00 12.50 H new ATOM 0 HB2 GLU A 75 6.076 -9.728 -4.622 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.306 -8.490 -4.783 1.00 50.00 H new ATOM 0 HG2 GLU A 75 9.073 -10.301 -4.875 1.00 50.00 H new ATOM 0 HG3 GLU A 75 7.808 -11.511 -4.797 1.00 50.00 H new ATOM 797 N ILE A 76 8.747 -7.631 -2.377 1.00 16.66 N ATOM 798 CA ILE A 76 9.974 -6.918 -2.052 1.00 16.66 C ATOM 799 C ILE A 76 10.477 -7.360 -0.680 1.00 16.66 C ATOM 800 O ILE A 76 11.684 -7.466 -0.456 1.00 16.66 O ATOM 801 CB ILE A 76 9.716 -5.405 -2.062 1.00 50.00 C ATOM 802 CG1 ILE A 76 9.255 -4.970 -3.461 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.003 -4.657 -1.706 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.548 -3.613 -3.375 1.00 50.00 C ATOM 0 H ILE A 76 7.918 -7.039 -2.432 1.00 16.66 H new ATOM 0 HA ILE A 76 10.734 -7.148 -2.798 1.00 16.66 H new ATOM 0 HB ILE A 76 8.943 -5.172 -1.330 1.00 50.00 H new ATOM 0 HG12 ILE A 76 10.112 -4.902 -4.132 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.580 -5.716 -3.880 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.814 -3.584 -1.715 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.336 -4.959 -0.713 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.776 -4.895 -2.436 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.223 -3.308 -4.370 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.681 -3.695 -2.719 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.236 -2.869 -2.975 1.00 50.00 H new ATOM 816 N ALA A 77 9.539 -7.634 0.229 1.00 50.00 N ATOM 817 CA ALA A 77 9.895 -8.086 1.572 1.00 50.00 C ATOM 818 C ALA A 77 10.593 -9.437 1.491 1.00 50.00 C ATOM 819 O ALA A 77 11.532 -9.710 2.242 1.00 50.00 O ATOM 820 CB ALA A 77 8.639 -8.213 2.440 1.00 50.00 C ATOM 0 H ALA A 77 8.536 -7.551 0.060 1.00 50.00 H new ATOM 0 HA ALA A 77 10.566 -7.354 2.022 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.919 -8.551 3.438 1.00 50.00 H new ATOM 0 HB2 ALA A 77 8.146 -7.244 2.510 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.958 -8.935 1.991 1.00 50.00 H new ATOM 826 N ASN A 78 10.131 -10.272 0.565 1.00 50.00 N ATOM 827 CA ASN A 78 10.716 -11.593 0.373 1.00 50.00 C ATOM 828 C ASN A 78 12.098 -11.467 -0.260 1.00 50.00 C ATOM 829 O ASN A 78 12.939 -12.358 -0.125 1.00 50.00 O ATOM 830 CB ASN A 78 9.808 -12.437 -0.527 1.00 50.00 C ATOM 831 CG ASN A 78 10.221 -13.907 -0.470 1.00 50.00 C ATOM 832 OD1 ASN A 78 10.868 -14.337 0.486 1.00 50.00 O ATOM 833 ND2 ASN A 78 9.883 -14.707 -1.443 1.00 50.00 N ATOM 0 H ASN A 78 9.356 -10.057 -0.062 1.00 50.00 H new ATOM 0 HA ASN A 78 10.814 -12.081 1.343 1.00 50.00 H new ATOM 0 HB2 ASN A 78 8.771 -12.331 -0.210 1.00 50.00 H new ATOM 0 HB3 ASN A 78 9.865 -12.076 -1.554 1.00 50.00 H new ATOM 0 HD21 ASN A 78 10.154 -15.690 -1.413 1.00 50.00 H new ATOM 0 HD22 ASN A 78 9.347 -14.350 -2.234 1.00 50.00 H new ATOM 840 N GLN A 79 12.323 -10.348 -0.946 1.00 25.00 N ATOM 841 CA GLN A 79 13.603 -10.091 -1.599 1.00 25.00 C ATOM 842 C GLN A 79 13.880 -11.139 -2.676 1.00 25.00 C ATOM 843 O GLN A 79 14.831 -11.917 -2.574 1.00 25.00 O ATOM 844 CB GLN A 79 14.732 -10.089 -0.560 1.00 25.00 C ATOM 845 CG GLN A 79 15.858 -9.161 -1.025 1.00 25.00 C ATOM 846 CD GLN A 79 15.435 -7.704 -0.865 1.00 50.00 C ATOM 847 OE1 GLN A 79 15.215 -7.238 0.254 1.00 50.00 O ATOM 848 NE2 GLN A 79 15.306 -6.952 -1.924 1.00 50.00 N ATOM 0 H GLN A 79 11.634 -9.605 -1.064 1.00 25.00 H new ATOM 0 HA GLN A 79 13.557 -9.112 -2.076 1.00 25.00 H new ATOM 0 HB2 GLN A 79 14.350 -9.758 0.406 1.00 25.00 H new ATOM 0 HB3 GLN A 79 15.114 -11.100 -0.422 1.00 25.00 H new ATOM 0 HG2 GLN A 79 16.760 -9.352 -0.444 1.00 25.00 H new ATOM 0 HG3 GLN A 79 16.101 -9.365 -2.068 1.00 25.00 H new ATOM 0 HE21 GLN A 79 15.489 -7.339 -2.850 1.00 50.00 H new ATOM 0 HE22 GLN A 79 15.023 -5.977 -1.826 1.00 50.00 H new ATOM 857 N ARG A 80 13.045 -11.148 -3.712 1.00 25.00 N ATOM 858 CA ARG A 80 13.210 -12.098 -4.809 1.00 25.00 C ATOM 859 C ARG A 80 14.552 -11.876 -5.501 1.00 25.00 C ATOM 860 O ARG A 80 15.181 -12.823 -5.977 1.00 25.00 O ATOM 861 CB ARG A 80 12.072 -11.932 -5.820 1.00 50.00 C ATOM 862 CG ARG A 80 12.171 -13.023 -6.892 1.00 50.00 C ATOM 863 CD ARG A 80 11.067 -12.823 -7.932 1.00 50.00 C ATOM 864 NE ARG A 80 11.120 -13.882 -8.934 1.00 50.00 N ATOM 865 CZ ARG A 80 10.547 -13.738 -10.127 1.00 50.00 C ATOM 866 NH1 ARG A 80 9.930 -12.627 -10.431 1.00 50.00 N ATOM 867 NH2 ARG A 80 10.605 -14.709 -10.997 1.00 50.00 N ATOM 0 H ARG A 80 12.253 -10.513 -3.815 1.00 25.00 H new ATOM 0 HA ARG A 80 13.184 -13.109 -4.403 1.00 25.00 H new ATOM 0 HB2 ARG A 80 11.109 -11.994 -5.312 1.00 50.00 H new ATOM 0 HB3 ARG A 80 12.125 -10.947 -6.284 1.00 50.00 H new ATOM 0 HG2 ARG A 80 13.148 -12.987 -7.373 1.00 50.00 H new ATOM 0 HG3 ARG A 80 12.078 -14.007 -6.433 1.00 50.00 H new ATOM 0 HD2 ARG A 80 10.093 -12.823 -7.443 1.00 50.00 H new ATOM 0 HD3 ARG A 80 11.182 -11.852 -8.413 1.00 50.00 H new ATOM 0 HE ARG A 80 11.607 -14.752 -8.716 1.00 50.00 H new ATOM 0 HH11 ARG A 80 9.886 -11.866 -9.753 1.00 50.00 H new ATOM 0 HH12 ARG A 80 9.492 -12.521 -11.346 1.00 50.00 H new ATOM 0 HH21 ARG A 80 11.089 -15.576 -10.762 1.00 50.00 H new ATOM 0 HH22 ARG A 80 10.167 -14.601 -11.912 1.00 50.00 H new ATOM 881 N SER A 81 14.985 -10.618 -5.547 1.00 25.00 N ATOM 882 CA SER A 81 16.256 -10.273 -6.179 1.00 25.00 C ATOM 883 C SER A 81 17.409 -11.009 -5.503 1.00 25.00 C ATOM 884 O SER A 81 18.429 -11.292 -6.131 1.00 25.00 O ATOM 885 CB SER A 81 16.488 -8.763 -6.086 1.00 50.00 C ATOM 886 OG SER A 81 16.587 -8.384 -4.718 1.00 50.00 O ATOM 0 H SER A 81 14.477 -9.824 -5.156 1.00 25.00 H new ATOM 0 HA SER A 81 16.214 -10.573 -7.226 1.00 25.00 H new ATOM 0 HB2 SER A 81 17.400 -8.491 -6.617 1.00 50.00 H new ATOM 0 HB3 SER A 81 15.668 -8.228 -6.565 1.00 50.00 H new ATOM 0 HG SER A 81 16.737 -7.418 -4.656 1.00 50.00 H new ATOM 892 N LYS A 82 17.236 -11.319 -4.220 1.00 50.00 N ATOM 893 CA LYS A 82 18.264 -12.025 -3.464 1.00 50.00 C ATOM 894 C LYS A 82 18.457 -13.436 -4.010 1.00 50.00 C ATOM 895 O LYS A 82 17.487 -14.151 -4.266 1.00 50.00 O ATOM 896 CB LYS A 82 17.867 -12.095 -1.985 1.00 50.00 C ATOM 897 CG LYS A 82 19.051 -12.593 -1.149 1.00 50.00 C ATOM 898 CD LYS A 82 20.054 -11.454 -0.939 1.00 50.00 C ATOM 899 CE LYS A 82 21.097 -11.873 0.101 1.00 50.00 C ATOM 900 NZ LYS A 82 21.707 -13.174 -0.299 1.00 50.00 N ATOM 0 H LYS A 82 16.397 -11.093 -3.685 1.00 50.00 H new ATOM 0 HA LYS A 82 19.202 -11.480 -3.563 1.00 50.00 H new ATOM 0 HB2 LYS A 82 17.553 -11.111 -1.637 1.00 50.00 H new ATOM 0 HB3 LYS A 82 17.015 -12.764 -1.860 1.00 50.00 H new ATOM 0 HG2 LYS A 82 18.698 -12.961 -0.186 1.00 50.00 H new ATOM 0 HG3 LYS A 82 19.537 -13.429 -1.652 1.00 50.00 H new ATOM 0 HD2 LYS A 82 20.544 -11.209 -1.881 1.00 50.00 H new ATOM 0 HD3 LYS A 82 19.535 -10.555 -0.606 1.00 50.00 H new ATOM 0 HE2 LYS A 82 21.869 -11.108 0.185 1.00 50.00 H new ATOM 0 HE3 LYS A 82 20.631 -11.965 1.082 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 22.575 -13.334 0.251 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 21.033 -13.945 -0.115 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 21.939 -13.152 -1.313 1.00 50.00 H new ATOM 914 N SER A 83 19.716 -13.829 -4.187 1.00 50.00 N ATOM 915 CA SER A 83 20.033 -15.156 -4.704 1.00 50.00 C ATOM 916 C SER A 83 21.456 -15.555 -4.319 1.00 50.00 C ATOM 917 O SER A 83 22.322 -14.695 -4.355 1.00 0.00 O ATOM 918 CB SER A 83 19.890 -15.174 -6.226 1.00 50.00 C ATOM 919 OG SER A 83 20.070 -16.501 -6.701 1.00 50.00 O ATOM 0 H SER A 83 20.530 -13.250 -3.981 1.00 50.00 H new ATOM 0 HA SER A 83 19.336 -15.871 -4.267 1.00 50.00 H new ATOM 0 HB2 SER A 83 18.906 -14.803 -6.514 1.00 50.00 H new ATOM 0 HB3 SER A 83 20.626 -14.511 -6.679 1.00 50.00 H new ATOM 0 HG SER A 83 19.977 -16.515 -7.676 1.00 50.00 H new TER 925 SER A 83 ATOM 926 N ALA P 1 -0.323 -4.055 9.356 1.00 0.00 N ATOM 927 CA ALA P 1 0.206 -2.847 8.662 1.00 0.00 C ATOM 928 C ALA P 1 -0.541 -1.606 9.144 1.00 0.00 C ATOM 929 O ALA P 1 -1.676 -1.692 9.613 1.00 0.00 O ATOM 930 CB ALA P 1 0.018 -3.007 7.150 1.00 0.00 C ATOM 0 H1 ALA P 1 0.116 -4.907 8.953 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.101 -3.998 10.370 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.354 -4.104 9.230 1.00 0.00 H new ATOM 0 HA ALA P 1 1.267 -2.735 8.887 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.404 -2.125 6.640 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.558 -3.890 6.808 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -1.042 -3.121 6.925 1.00 0.00 H new ATOM 938 N ARG P 2 0.102 -0.450 8.997 1.00 0.00 N ATOM 939 CA ARG P 2 -0.506 0.818 9.390 1.00 0.00 C ATOM 940 C ARG P 2 -1.495 1.225 8.303 1.00 0.00 C ATOM 941 O ARG P 2 -1.090 1.619 7.211 1.00 0.00 O ATOM 942 CB ARG P 2 0.579 1.895 9.561 1.00 0.00 C ATOM 943 CG ARG P 2 1.822 1.292 10.239 1.00 0.00 C ATOM 944 CD ARG P 2 2.693 0.564 9.202 1.00 0.00 C ATOM 945 NE ARG P 2 4.110 0.795 9.461 1.00 0.00 N ATOM 946 CZ ARG P 2 4.715 1.915 9.068 1.00 0.00 C ATOM 947 NH1 ARG P 2 4.031 2.860 8.482 1.00 0.00 N ATOM 948 NH2 ARG P 2 5.994 2.068 9.275 1.00 0.00 N ATOM 0 H ARG P 2 1.042 -0.365 8.610 1.00 0.00 H new ATOM 0 HA ARG P 2 -1.024 0.710 10.343 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.850 2.307 8.589 1.00 0.00 H new ATOM 0 HB3 ARG P 2 0.193 2.719 10.160 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.400 2.080 10.721 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.517 0.596 11.021 1.00 0.00 H new ATOM 0 HD2 ARG P 2 2.483 -0.505 9.231 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.441 0.912 8.200 1.00 0.00 H new ATOM 0 HE ARG P 2 4.649 0.083 9.954 1.00 0.00 H new ATOM 0 HH11 ARG P 2 3.030 2.742 8.324 1.00 0.00 H new ATOM 0 HH12 ARG P 2 4.497 3.716 8.182 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.528 1.331 9.736 1.00 0.00 H new ATOM 0 HH22 ARG P 2 6.460 2.924 8.975 1.00 0.00 H new ATOM 962 N THR P 3 -2.790 1.063 8.577 1.00 0.00 N ATOM 963 CA THR P 3 -3.803 1.354 7.562 1.00 0.00 C ATOM 964 C THR P 3 -4.677 2.569 7.871 1.00 0.00 C ATOM 965 O THR P 3 -4.701 3.093 8.986 1.00 0.00 O ATOM 966 CB THR P 3 -4.703 0.127 7.376 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.494 -0.059 8.542 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.846 -1.120 7.135 1.00 0.00 C ATOM 0 H THR P 3 -3.157 0.739 9.472 1.00 0.00 H new ATOM 0 HA THR P 3 -3.254 1.594 6.651 1.00 0.00 H new ATOM 0 HB THR P 3 -5.351 0.286 6.514 1.00 0.00 H new ATOM 0 HG1 THR P 3 -5.822 -0.982 8.571 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.494 -1.987 7.004 1.00 0.00 H new ATOM 0 HG22 THR P 3 -3.243 -0.979 6.238 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.191 -1.282 7.991 1.00 0.00 H new HETATM 976 N M3L P 4 -5.407 2.973 6.830 1.00 0.00 N HETATM 977 CA M3L P 4 -6.338 4.098 6.874 1.00 0.00 C HETATM 978 CB M3L P 4 -5.704 5.332 6.217 1.00 0.00 C HETATM 979 CG M3L P 4 -4.769 6.041 7.201 1.00 0.00 C HETATM 980 CD M3L P 4 -4.267 7.350 6.575 1.00 0.00 C HETATM 981 CE M3L P 4 -3.665 7.065 5.189 1.00 0.00 C HETATM 982 NZ M3L P 4 -2.637 8.098 4.832 1.00 0.00 N HETATM 983 C M3L P 4 -7.586 3.701 6.084 1.00 0.00 C HETATM 984 O M3L P 4 -7.634 3.870 4.864 1.00 0.00 O HETATM 985 CM1 M3L P 4 -1.969 7.692 3.557 1.00 0.00 C HETATM 986 CM2 M3L P 4 -1.611 8.200 5.917 1.00 0.00 C HETATM 987 CM3 M3L P 4 -3.294 9.426 4.638 1.00 0.00 C HETATM 0 HM33 M3L P 4 -4.026 9.356 3.834 1.00 0.00 H new HETATM 0 HM32 M3L P 4 -3.795 9.722 5.560 1.00 0.00 H new HETATM 0 HM31 M3L P 4 -2.541 10.170 4.379 1.00 0.00 H new HETATM 0 HM23 M3L P 4 -2.096 8.486 6.850 1.00 0.00 H new HETATM 0 HM22 M3L P 4 -1.119 7.236 6.044 1.00 0.00 H new HETATM 0 HM21 M3L P 4 -0.870 8.953 5.647 1.00 0.00 H new HETATM 0 HM13 M3L P 4 -1.488 6.723 3.691 1.00 0.00 H new HETATM 0 HM12 M3L P 4 -2.713 7.621 2.763 1.00 0.00 H new HETATM 0 HM11 M3L P 4 -1.219 8.435 3.286 1.00 0.00 H new HETATM 0 HG3 M3L P 4 -5.294 6.249 8.133 1.00 0.00 H new HETATM 0 HG2 M3L P 4 -3.926 5.396 7.447 1.00 0.00 H new HETATM 0 HE3 M3L P 4 -3.210 6.075 5.182 1.00 0.00 H new HETATM 0 HE2 M3L P 4 -4.456 7.058 4.439 1.00 0.00 H new HETATM 0 HD3 M3L P 4 -5.089 8.060 6.486 1.00 0.00 H new HETATM 0 HD2 M3L P 4 -3.518 7.809 7.220 1.00 0.00 H new HETATM 0 HB3 M3L P 4 -5.148 5.033 5.328 1.00 0.00 H new HETATM 0 HB2 M3L P 4 -6.485 6.018 5.889 1.00 0.00 H new HETATM 0 HA M3L P 4 -6.587 4.337 7.908 1.00 0.00 H new ATOM 1007 N GLN P 5 -8.571 3.127 6.769 1.00 0.00 N ATOM 1008 CA GLN P 5 -9.783 2.660 6.093 1.00 0.00 C ATOM 1009 C GLN P 5 -10.862 3.738 5.998 1.00 0.00 C ATOM 1010 O GLN P 5 -10.892 4.685 6.786 1.00 0.00 O ATOM 1011 CB GLN P 5 -10.336 1.444 6.835 1.00 0.00 C ATOM 1012 CG GLN P 5 -9.291 0.325 6.821 1.00 0.00 C ATOM 1013 CD GLN P 5 -9.839 -0.914 7.520 1.00 0.00 C ATOM 1014 OE1 GLN P 5 -10.764 -1.552 7.020 1.00 0.00 O ATOM 1015 NE2 GLN P 5 -9.317 -1.295 8.654 1.00 0.00 N ATOM 0 H GLN P 5 -8.558 2.974 7.777 1.00 0.00 H new ATOM 0 HA GLN P 5 -9.506 2.396 5.072 1.00 0.00 H new ATOM 0 HB2 GLN P 5 -10.585 1.712 7.862 1.00 0.00 H new ATOM 0 HB3 GLN P 5 -11.257 1.103 6.362 1.00 0.00 H new ATOM 0 HG2 GLN P 5 -9.021 0.082 5.793 1.00 0.00 H new ATOM 0 HG3 GLN P 5 -8.381 0.660 7.319 1.00 0.00 H new ATOM 0 HE21 GLN P 5 -8.550 -0.764 9.066 1.00 0.00 H new ATOM 0 HE22 GLN P 5 -9.676 -2.124 9.128 1.00 0.00 H new ATOM 1024 N THR P 6 -11.756 3.562 5.020 1.00 0.00 N ATOM 1025 CA THR P 6 -12.859 4.493 4.795 1.00 0.00 C ATOM 1026 C THR P 6 -14.125 3.729 4.399 1.00 0.00 C ATOM 1027 O THR P 6 -15.070 3.639 5.183 1.00 0.00 O ATOM 1028 CB THR P 6 -12.486 5.497 3.696 1.00 0.00 C ATOM 1029 OG1 THR P 6 -11.685 6.525 4.259 1.00 0.00 O ATOM 1030 CG2 THR P 6 -13.753 6.112 3.086 1.00 0.00 C ATOM 0 H THR P 6 -11.734 2.777 4.369 1.00 0.00 H new ATOM 0 HA THR P 6 -13.052 5.036 5.720 1.00 0.00 H new ATOM 0 HB THR P 6 -11.933 4.981 2.911 1.00 0.00 H new ATOM 0 HG1 THR P 6 -11.345 6.234 5.131 1.00 0.00 H new ATOM 0 HG21 THR P 6 -13.474 6.822 2.308 1.00 0.00 H new ATOM 0 HG22 THR P 6 -14.368 5.323 2.654 1.00 0.00 H new ATOM 0 HG23 THR P 6 -14.317 6.628 3.863 1.00 0.00 H new ATOM 1038 N ALA P 7 -14.140 3.184 3.179 1.00 0.00 N ATOM 1039 CA ALA P 7 -15.305 2.439 2.701 1.00 0.00 C ATOM 1040 C ALA P 7 -14.978 1.649 1.433 1.00 0.00 C ATOM 1041 O ALA P 7 -15.200 0.440 1.374 1.00 0.00 O ATOM 1042 CB ALA P 7 -16.459 3.402 2.410 1.00 0.00 C ATOM 0 H ALA P 7 -13.369 3.244 2.513 1.00 0.00 H new ATOM 0 HA ALA P 7 -15.594 1.737 3.483 1.00 0.00 H new ATOM 0 HB1 ALA P 7 -17.322 2.839 2.055 1.00 0.00 H new ATOM 0 HB2 ALA P 7 -16.725 3.937 3.322 1.00 0.00 H new ATOM 0 HB3 ALA P 7 -16.153 4.117 1.646 1.00 0.00 H new ATOM 1048 N ARG P 8 -14.464 2.345 0.415 1.00 0.00 N ATOM 1049 CA ARG P 8 -14.127 1.703 -0.857 1.00 0.00 C ATOM 1050 C ARG P 8 -15.392 1.177 -1.536 1.00 0.00 C ATOM 1051 O ARG P 8 -15.451 0.020 -1.957 1.00 0.00 O ATOM 1052 CB ARG P 8 -13.138 0.550 -0.629 1.00 0.00 C ATOM 1053 CG ARG P 8 -12.483 0.160 -1.959 1.00 0.00 C ATOM 1054 CD ARG P 8 -11.589 -1.064 -1.751 1.00 0.00 C ATOM 1055 NE ARG P 8 -10.854 -1.371 -2.977 1.00 0.00 N ATOM 1056 CZ ARG P 8 -11.368 -2.165 -3.915 1.00 0.00 C ATOM 1057 NH1 ARG P 8 -12.552 -2.693 -3.754 1.00 0.00 N ATOM 1058 NH2 ARG P 8 -10.687 -2.419 -4.999 1.00 0.00 N ATOM 0 H ARG P 8 -14.273 3.347 0.447 1.00 0.00 H new ATOM 0 HA ARG P 8 -13.659 2.445 -1.505 1.00 0.00 H new ATOM 0 HB2 ARG P 8 -12.375 0.850 0.089 1.00 0.00 H new ATOM 0 HB3 ARG P 8 -13.657 -0.308 -0.203 1.00 0.00 H new ATOM 0 HG2 ARG P 8 -13.249 -0.059 -2.703 1.00 0.00 H new ATOM 0 HG3 ARG P 8 -11.894 0.992 -2.344 1.00 0.00 H new ATOM 0 HD2 ARG P 8 -10.889 -0.877 -0.937 1.00 0.00 H new ATOM 0 HD3 ARG P 8 -12.196 -1.921 -1.459 1.00 0.00 H new ATOM 0 HE ARG P 8 -9.927 -0.968 -3.117 1.00 0.00 H new ATOM 0 HH11 ARG P 8 -13.087 -2.498 -2.908 1.00 0.00 H new ATOM 0 HH12 ARG P 8 -12.942 -3.300 -4.475 1.00 0.00 H new ATOM 0 HH21 ARG P 8 -9.762 -2.010 -5.128 1.00 0.00 H new ATOM 0 HH22 ARG P 8 -11.080 -3.027 -5.718 1.00 0.00 H new ATOM 1072 N LYS P 9 -16.404 2.039 -1.634 1.00 0.00 N ATOM 1073 CA LYS P 9 -17.673 1.663 -2.257 1.00 0.00 C ATOM 1074 C LYS P 9 -18.167 0.320 -1.709 1.00 0.00 C ATOM 1075 O LYS P 9 -18.172 0.164 -0.499 1.00 0.00 O ATOM 1076 CB LYS P 9 -17.507 1.590 -3.782 1.00 0.00 C ATOM 1077 CG LYS P 9 -17.283 2.998 -4.341 1.00 0.00 C ATOM 1078 CD LYS P 9 -17.138 2.932 -5.865 1.00 0.00 C ATOM 1079 CE LYS P 9 -18.496 2.628 -6.506 1.00 0.00 C ATOM 1080 NZ LYS P 9 -18.623 1.159 -6.730 1.00 0.00 N ATOM 0 H LYS P 9 -16.370 2.999 -1.291 1.00 0.00 H new ATOM 0 HA LYS P 9 -18.417 2.423 -2.018 1.00 0.00 H new ATOM 0 HB2 LYS P 9 -16.663 0.948 -4.036 1.00 0.00 H new ATOM 0 HB3 LYS P 9 -18.393 1.145 -4.234 1.00 0.00 H new ATOM 0 HG2 LYS P 9 -18.120 3.643 -4.073 1.00 0.00 H new ATOM 0 HG3 LYS P 9 -16.388 3.437 -3.900 1.00 0.00 H new ATOM 0 HD2 LYS P 9 -16.751 3.878 -6.243 1.00 0.00 H new ATOM 0 HD3 LYS P 9 -16.417 2.161 -6.137 1.00 0.00 H new ATOM 0 HE2 LYS P 9 -19.301 2.979 -5.861 1.00 0.00 H new ATOM 0 HE3 LYS P 9 -18.591 3.160 -7.452 1.00 0.00 H new ATOM 0 HZ1 LYS P 9 -18.618 0.962 -7.751 1.00 0.00 H new ATOM 0 HZ2 LYS P 9 -17.824 0.669 -6.279 1.00 0.00 H new ATOM 0 HZ3 LYS P 9 -19.515 0.821 -6.316 1.00 0.00 H new TER 1094 LYS P 9 HETATM 1095 ZN ZN A 201 5.412 -1.222 -0.310 1.00 12.50 ZN HETATM 1096 ZN ZN A 401 -1.741 3.023 -6.324 1.00 12.50 ZN