USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 465 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 33 ASN : amide:sc= -2.55! C(o=-11!,f=-11!) USER MOD Set 1.2: A 34 GLN : amide:sc= -8.3! C(o=-11!,f=-11!) USER MOD Single : A 1 LYS N :NH3+ -115:sc= 0.108 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot -31:sc= -0.258 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 157:sc= -0.0143 (180deg=-0.216) USER MOD Single : A 9 SER OG : rot 180:sc= 0.125 USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.171) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.208) USER MOD Single : A 22 ASN : amide:sc= -0.908 K(o=-0.91,f=-1.4) USER MOD Single : A 24 HIS : no HD1:sc= -0.0344 X(o=-0.034,f=-0.2) USER MOD Single : A 26 ASN : amide:sc= -0.49 X(o=-0.49,f=-0.042) USER MOD Single : A 27 THR OG1 : rot 78:sc= 0.36 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= -1.28 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -140:sc= -0.186 USER MOD Single : A 57 THR OG1 : rot -57:sc= 0.324 USER MOD Single : A 58 TYR OH : rot 180:sc=-0.00436 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= -0.861 (180deg=-0.861) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.804 9.782 8.812 1.00 0.00 N ATOM 2 CA LYS A 1 0.667 8.817 8.829 1.00 0.00 C ATOM 3 C LYS A 1 1.072 7.541 8.094 1.00 0.00 C ATOM 4 O LYS A 1 2.046 7.513 7.370 1.00 0.00 O ATOM 5 CB LYS A 1 -0.546 9.435 8.138 1.00 0.00 C ATOM 6 CG LYS A 1 -1.706 8.439 8.159 1.00 0.00 C ATOM 7 CD LYS A 1 -3.007 9.166 7.820 1.00 0.00 C ATOM 8 CE LYS A 1 -3.955 8.211 7.094 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.304 8.275 7.724 1.00 0.00 N ATOM 0 H1 LYS A 1 2.143 9.936 9.783 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.577 9.397 8.232 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.486 10.686 8.409 1.00 0.00 H new ATOM 0 HA LYS A 1 0.412 8.581 9.862 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.835 10.357 8.643 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.297 9.699 7.110 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.526 7.639 7.441 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.782 7.974 9.142 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.476 9.537 8.731 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.798 10.033 7.193 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.021 8.479 6.040 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.568 7.193 7.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.949 7.625 7.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.233 7.999 8.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.672 9.245 7.658 1.00 0.00 H new ATOM 25 N GLU A 2 0.335 6.483 8.279 1.00 0.00 N ATOM 26 CA GLU A 2 0.678 5.200 7.596 1.00 0.00 C ATOM 27 C GLU A 2 -0.616 4.437 7.277 1.00 0.00 C ATOM 28 O GLU A 2 -1.635 4.646 7.907 1.00 0.00 O ATOM 29 CB GLU A 2 1.568 4.347 8.520 1.00 0.00 C ATOM 30 CG GLU A 2 2.227 5.240 9.588 1.00 0.00 C ATOM 31 CD GLU A 2 3.368 4.481 10.268 1.00 0.00 C ATOM 32 OE1 GLU A 2 3.340 3.263 10.247 1.00 0.00 O ATOM 33 OE2 GLU A 2 4.249 5.133 10.804 1.00 0.00 O ATOM 0 H GLU A 2 -0.492 6.449 8.874 1.00 0.00 H new ATOM 0 HA GLU A 2 1.216 5.408 6.671 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.970 3.572 9.000 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.335 3.841 7.934 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.608 6.152 9.128 1.00 0.00 H new ATOM 0 HG3 GLU A 2 1.487 5.542 10.329 1.00 0.00 H new ATOM 40 N GLY A 3 -0.592 3.556 6.305 1.00 0.00 N ATOM 41 CA GLY A 3 -1.836 2.798 5.967 1.00 0.00 C ATOM 42 C GLY A 3 -1.536 1.711 4.930 1.00 0.00 C ATOM 43 O GLY A 3 -0.469 1.662 4.351 1.00 0.00 O ATOM 0 H GLY A 3 0.225 3.332 5.738 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.249 2.345 6.868 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.591 3.481 5.578 1.00 0.00 H new ATOM 47 N TYR A 4 -2.484 0.836 4.693 1.00 0.00 N ATOM 48 CA TYR A 4 -2.275 -0.257 3.697 1.00 0.00 C ATOM 49 C TYR A 4 -2.576 0.258 2.287 1.00 0.00 C ATOM 50 O TYR A 4 -3.107 1.335 2.107 1.00 0.00 O ATOM 51 CB TYR A 4 -3.226 -1.416 4.007 1.00 0.00 C ATOM 52 CG TYR A 4 -2.839 -2.063 5.307 1.00 0.00 C ATOM 53 CD1 TYR A 4 -1.519 -2.457 5.523 1.00 0.00 C ATOM 54 CD2 TYR A 4 -3.805 -2.274 6.298 1.00 0.00 C ATOM 55 CE1 TYR A 4 -1.160 -3.062 6.729 1.00 0.00 C ATOM 56 CE2 TYR A 4 -3.446 -2.880 7.507 1.00 0.00 C ATOM 57 CZ TYR A 4 -2.121 -3.273 7.722 1.00 0.00 C ATOM 58 OH TYR A 4 -1.765 -3.871 8.913 1.00 0.00 O ATOM 0 H TYR A 4 -3.396 0.834 5.149 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.240 -0.593 3.753 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.251 -1.051 4.064 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.193 -2.150 3.202 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.775 -2.294 4.758 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.827 -1.969 6.129 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.138 -3.368 6.895 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.190 -3.044 8.272 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.031 -4.501 8.756 1.00 0.00 H new ATOM 68 N LEU A 5 -2.251 -0.517 1.285 1.00 0.00 N ATOM 69 CA LEU A 5 -2.530 -0.087 -0.114 1.00 0.00 C ATOM 70 C LEU A 5 -3.902 -0.634 -0.540 1.00 0.00 C ATOM 71 O LEU A 5 -4.702 -1.027 0.286 1.00 0.00 O ATOM 72 CB LEU A 5 -1.442 -0.641 -1.040 1.00 0.00 C ATOM 73 CG LEU A 5 -0.127 0.090 -0.774 1.00 0.00 C ATOM 74 CD1 LEU A 5 0.957 -0.466 -1.694 1.00 0.00 C ATOM 75 CD2 LEU A 5 -0.311 1.583 -1.048 1.00 0.00 C ATOM 0 H LEU A 5 -1.804 -1.429 1.377 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.535 1.001 -0.176 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.316 -1.711 -0.872 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.737 -0.514 -2.082 1.00 0.00 H new ATOM 0 HG LEU A 5 0.168 -0.055 0.265 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.896 0.054 -1.506 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.087 -1.531 -1.501 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.663 -0.319 -2.733 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.626 2.106 -0.859 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.604 1.729 -2.088 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.087 1.980 -0.393 1.00 0.00 H new ATOM 87 N VAL A 6 -4.183 -0.663 -1.816 1.00 0.00 N ATOM 88 CA VAL A 6 -5.505 -1.189 -2.271 1.00 0.00 C ATOM 89 C VAL A 6 -5.498 -1.359 -3.799 1.00 0.00 C ATOM 90 O VAL A 6 -4.628 -0.861 -4.486 1.00 0.00 O ATOM 91 CB VAL A 6 -6.611 -0.208 -1.855 1.00 0.00 C ATOM 92 CG1 VAL A 6 -6.150 1.227 -2.113 1.00 0.00 C ATOM 93 CG2 VAL A 6 -7.884 -0.489 -2.663 1.00 0.00 C ATOM 0 H VAL A 6 -3.559 -0.348 -2.559 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.692 -2.159 -1.810 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.822 -0.336 -0.793 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.937 1.921 -1.817 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.250 1.430 -1.533 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.934 1.355 -3.174 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.666 0.209 -2.365 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.675 -0.367 -3.726 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.217 -1.509 -2.474 1.00 0.00 H new ATOM 103 N LYS A 7 -6.465 -2.065 -4.330 1.00 0.00 N ATOM 104 CA LYS A 7 -6.523 -2.276 -5.806 1.00 0.00 C ATOM 105 C LYS A 7 -6.931 -0.973 -6.499 1.00 0.00 C ATOM 106 O LYS A 7 -8.064 -0.538 -6.408 1.00 0.00 O ATOM 107 CB LYS A 7 -7.560 -3.357 -6.125 1.00 0.00 C ATOM 108 CG LYS A 7 -6.859 -4.619 -6.628 1.00 0.00 C ATOM 109 CD LYS A 7 -7.532 -5.849 -6.019 1.00 0.00 C ATOM 110 CE LYS A 7 -6.880 -6.174 -4.676 1.00 0.00 C ATOM 111 NZ LYS A 7 -6.570 -7.629 -4.617 1.00 0.00 N ATOM 0 H LYS A 7 -7.218 -2.505 -3.802 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.541 -2.587 -6.162 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.145 -3.586 -5.234 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.257 -2.993 -6.879 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.906 -4.666 -7.716 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.804 -4.596 -6.356 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.597 -5.664 -5.883 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.440 -6.699 -6.695 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.967 -5.591 -4.552 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.547 -5.900 -3.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.126 -7.853 -3.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.449 -8.176 -4.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.918 -7.877 -5.389 1.00 0.00 H new ATOM 125 N LYS A 8 -6.013 -0.354 -7.193 1.00 0.00 N ATOM 126 CA LYS A 8 -6.325 0.924 -7.907 1.00 0.00 C ATOM 127 C LYS A 8 -7.721 0.840 -8.536 1.00 0.00 C ATOM 128 O LYS A 8 -8.563 1.687 -8.310 1.00 0.00 O ATOM 129 CB LYS A 8 -5.280 1.147 -9.005 1.00 0.00 C ATOM 130 CG LYS A 8 -5.624 2.408 -9.802 1.00 0.00 C ATOM 131 CD LYS A 8 -4.525 2.675 -10.837 1.00 0.00 C ATOM 132 CE LYS A 8 -4.190 4.170 -10.856 1.00 0.00 C ATOM 133 NZ LYS A 8 -3.467 4.537 -9.606 1.00 0.00 N ATOM 0 H LYS A 8 -5.052 -0.680 -7.298 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.303 1.754 -7.200 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.289 1.245 -8.562 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.248 0.284 -9.669 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.585 2.285 -10.300 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.720 3.261 -9.130 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.634 2.095 -10.594 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.855 2.353 -11.825 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.576 4.404 -11.725 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.104 4.757 -10.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.911 5.401 -9.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.154 4.705 -8.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.830 3.762 -9.333 1.00 0.00 H new ATOM 147 N SER A 9 -7.969 -0.174 -9.321 1.00 0.00 N ATOM 148 CA SER A 9 -9.307 -0.316 -9.965 1.00 0.00 C ATOM 149 C SER A 9 -10.404 0.035 -8.957 1.00 0.00 C ATOM 150 O SER A 9 -11.084 1.034 -9.088 1.00 0.00 O ATOM 151 CB SER A 9 -9.490 -1.760 -10.430 1.00 0.00 C ATOM 152 OG SER A 9 -8.983 -2.640 -9.434 1.00 0.00 O ATOM 0 H SER A 9 -7.301 -0.912 -9.545 1.00 0.00 H new ATOM 0 HA SER A 9 -9.373 0.358 -10.819 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.545 -1.965 -10.611 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.968 -1.920 -11.373 1.00 0.00 H new ATOM 0 HG SER A 9 -9.100 -3.568 -9.727 1.00 0.00 H new ATOM 158 N ASP A 10 -10.576 -0.783 -7.949 1.00 0.00 N ATOM 159 CA ASP A 10 -11.623 -0.514 -6.917 1.00 0.00 C ATOM 160 C ASP A 10 -11.976 -1.827 -6.218 1.00 0.00 C ATOM 161 O ASP A 10 -13.068 -2.342 -6.360 1.00 0.00 O ATOM 162 CB ASP A 10 -12.883 0.060 -7.582 1.00 0.00 C ATOM 163 CG ASP A 10 -13.147 -0.671 -8.899 1.00 0.00 C ATOM 164 OD1 ASP A 10 -12.658 -1.778 -9.048 1.00 0.00 O ATOM 165 OD2 ASP A 10 -13.837 -0.111 -9.737 1.00 0.00 O ATOM 0 H ASP A 10 -10.032 -1.632 -7.796 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.243 0.208 -6.194 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.739 -0.049 -6.916 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.755 1.127 -7.766 1.00 0.00 H new ATOM 170 N GLY A 11 -11.059 -2.380 -5.473 1.00 0.00 N ATOM 171 CA GLY A 11 -11.349 -3.668 -4.781 1.00 0.00 C ATOM 172 C GLY A 11 -11.134 -3.516 -3.274 1.00 0.00 C ATOM 173 O GLY A 11 -11.957 -2.965 -2.571 1.00 0.00 O ATOM 0 H GLY A 11 -10.126 -1.999 -5.314 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -12.376 -3.974 -4.981 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -10.701 -4.453 -5.171 1.00 0.00 H new ATOM 177 N CYS A 12 -10.038 -4.014 -2.771 1.00 0.00 N ATOM 178 CA CYS A 12 -9.772 -3.914 -1.309 1.00 0.00 C ATOM 179 C CYS A 12 -8.270 -3.758 -1.066 1.00 0.00 C ATOM 180 O CYS A 12 -7.510 -3.456 -1.962 1.00 0.00 O ATOM 181 CB CYS A 12 -10.253 -5.187 -0.627 1.00 0.00 C ATOM 182 SG CYS A 12 -11.607 -4.800 0.506 1.00 0.00 S ATOM 0 H CYS A 12 -9.314 -4.487 -3.311 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.298 -3.049 -0.905 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.586 -5.907 -1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.431 -5.651 -0.081 1.00 0.00 H new ATOM 187 N LYS A 13 -7.841 -3.975 0.142 1.00 0.00 N ATOM 188 CA LYS A 13 -6.390 -3.859 0.462 1.00 0.00 C ATOM 189 C LYS A 13 -5.571 -4.522 -0.647 1.00 0.00 C ATOM 190 O LYS A 13 -6.027 -5.441 -1.298 1.00 0.00 O ATOM 191 CB LYS A 13 -6.107 -4.590 1.778 1.00 0.00 C ATOM 192 CG LYS A 13 -6.798 -3.868 2.944 1.00 0.00 C ATOM 193 CD LYS A 13 -8.048 -4.649 3.387 1.00 0.00 C ATOM 194 CE LYS A 13 -7.660 -6.057 3.853 1.00 0.00 C ATOM 195 NZ LYS A 13 -6.882 -5.968 5.117 1.00 0.00 N ATOM 0 H LYS A 13 -8.436 -4.230 0.930 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.120 -2.806 0.548 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.463 -5.618 1.715 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.032 -4.635 1.954 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.107 -3.769 3.781 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.079 -2.859 2.641 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.550 -4.117 4.195 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.756 -4.714 2.561 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.555 -6.659 4.007 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.069 -6.555 3.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.809 -6.912 5.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.929 -5.606 4.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.363 -5.324 5.776 1.00 0.00 H new ATOM 209 N TYR A 14 -4.356 -4.087 -0.854 1.00 0.00 N ATOM 210 CA TYR A 14 -3.514 -4.722 -1.899 1.00 0.00 C ATOM 211 C TYR A 14 -2.882 -5.975 -1.295 1.00 0.00 C ATOM 212 O TYR A 14 -2.495 -5.986 -0.143 1.00 0.00 O ATOM 213 CB TYR A 14 -2.427 -3.748 -2.346 1.00 0.00 C ATOM 214 CG TYR A 14 -1.936 -4.141 -3.722 1.00 0.00 C ATOM 215 CD1 TYR A 14 -0.944 -5.118 -3.859 1.00 0.00 C ATOM 216 CD2 TYR A 14 -2.478 -3.529 -4.863 1.00 0.00 C ATOM 217 CE1 TYR A 14 -0.492 -5.485 -5.134 1.00 0.00 C ATOM 218 CE2 TYR A 14 -2.024 -3.896 -6.137 1.00 0.00 C ATOM 219 CZ TYR A 14 -1.032 -4.874 -6.272 1.00 0.00 C ATOM 220 OH TYR A 14 -0.586 -5.236 -7.528 1.00 0.00 O ATOM 0 H TYR A 14 -3.915 -3.322 -0.344 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.116 -4.987 -2.768 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.819 -2.731 -2.364 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.600 -3.758 -1.636 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.526 -5.590 -2.982 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.245 -2.775 -4.759 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.273 -6.240 -5.239 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.440 -3.424 -7.015 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.065 -4.717 -8.207 1.00 0.00 H new ATOM 230 N ASP A 15 -2.804 -7.041 -2.038 1.00 0.00 N ATOM 231 CA ASP A 15 -2.230 -8.285 -1.465 1.00 0.00 C ATOM 232 C ASP A 15 -0.774 -8.475 -1.899 1.00 0.00 C ATOM 233 O ASP A 15 -0.334 -7.987 -2.920 1.00 0.00 O ATOM 234 CB ASP A 15 -3.093 -9.490 -1.908 1.00 0.00 C ATOM 235 CG ASP A 15 -2.223 -10.729 -2.191 1.00 0.00 C ATOM 236 OD1 ASP A 15 -1.778 -10.871 -3.318 1.00 0.00 O ATOM 237 OD2 ASP A 15 -2.022 -11.509 -1.274 1.00 0.00 O ATOM 0 H ASP A 15 -3.110 -7.104 -3.009 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.237 -8.211 -0.378 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.821 -9.724 -1.131 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.656 -9.227 -2.803 1.00 0.00 H new ATOM 242 N CYS A 16 -0.051 -9.227 -1.121 1.00 0.00 N ATOM 243 CA CYS A 16 1.371 -9.531 -1.439 1.00 0.00 C ATOM 244 C CYS A 16 1.593 -11.013 -1.130 1.00 0.00 C ATOM 245 O CYS A 16 0.662 -11.792 -1.180 1.00 0.00 O ATOM 246 CB CYS A 16 2.319 -8.644 -0.606 1.00 0.00 C ATOM 247 SG CYS A 16 2.381 -9.211 1.114 1.00 0.00 S ATOM 0 H CYS A 16 -0.393 -9.653 -0.260 1.00 0.00 H new ATOM 0 HA CYS A 16 1.586 -9.323 -2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.320 -8.667 -1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.980 -7.609 -0.641 1.00 0.00 H new ATOM 252 N PHE A 17 2.785 -11.437 -0.825 1.00 0.00 N ATOM 253 CA PHE A 17 2.965 -12.885 -0.545 1.00 0.00 C ATOM 254 C PHE A 17 3.978 -13.112 0.581 1.00 0.00 C ATOM 255 O PHE A 17 3.858 -14.052 1.344 1.00 0.00 O ATOM 256 CB PHE A 17 3.455 -13.573 -1.809 1.00 0.00 C ATOM 257 CG PHE A 17 3.619 -15.046 -1.539 1.00 0.00 C ATOM 258 CD1 PHE A 17 2.503 -15.823 -1.202 1.00 0.00 C ATOM 259 CD2 PHE A 17 4.883 -15.636 -1.621 1.00 0.00 C ATOM 260 CE1 PHE A 17 2.654 -17.190 -0.947 1.00 0.00 C ATOM 261 CE2 PHE A 17 5.035 -17.004 -1.366 1.00 0.00 C ATOM 262 CZ PHE A 17 3.919 -17.782 -1.029 1.00 0.00 C ATOM 0 H PHE A 17 3.624 -10.860 -0.758 1.00 0.00 H new ATOM 0 HA PHE A 17 2.008 -13.300 -0.229 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.745 -13.417 -2.621 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.404 -13.142 -2.128 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.526 -15.367 -1.139 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.743 -15.036 -1.881 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.794 -17.789 -0.687 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.012 -17.460 -1.429 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.035 -18.838 -0.833 1.00 0.00 H new ATOM 272 N TRP A 18 4.978 -12.289 0.688 1.00 0.00 N ATOM 273 CA TRP A 18 5.984 -12.502 1.759 1.00 0.00 C ATOM 274 C TRP A 18 5.846 -11.426 2.838 1.00 0.00 C ATOM 275 O TRP A 18 5.520 -10.289 2.557 1.00 0.00 O ATOM 276 CB TRP A 18 7.380 -12.425 1.151 1.00 0.00 C ATOM 277 CG TRP A 18 8.345 -13.151 2.020 1.00 0.00 C ATOM 278 CD1 TRP A 18 9.543 -12.671 2.397 1.00 0.00 C ATOM 279 CD2 TRP A 18 8.222 -14.475 2.616 1.00 0.00 C ATOM 280 NE1 TRP A 18 10.171 -13.612 3.196 1.00 0.00 N ATOM 281 CE2 TRP A 18 9.393 -14.742 3.360 1.00 0.00 C ATOM 282 CE3 TRP A 18 7.215 -15.459 2.585 1.00 0.00 C ATOM 283 CZ2 TRP A 18 9.565 -15.943 4.050 1.00 0.00 C ATOM 284 CZ3 TRP A 18 7.382 -16.670 3.279 1.00 0.00 C ATOM 285 CH2 TRP A 18 8.557 -16.911 4.009 1.00 0.00 C ATOM 0 H TRP A 18 5.142 -11.483 0.085 1.00 0.00 H new ATOM 0 HA TRP A 18 5.823 -13.480 2.211 1.00 0.00 H new ATOM 0 HB2 TRP A 18 7.377 -12.860 0.152 1.00 0.00 H new ATOM 0 HB3 TRP A 18 7.684 -11.384 1.044 1.00 0.00 H new ATOM 0 HD1 TRP A 18 9.949 -11.709 2.122 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.094 -13.486 3.612 1.00 0.00 H new ATOM 0 HE3 TRP A 18 6.309 -15.282 2.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 10.470 -16.123 4.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 6.603 -17.418 3.251 1.00 0.00 H new ATOM 0 HH2 TRP A 18 8.682 -17.844 4.539 1.00 0.00 H new ATOM 296 N LEU A 19 6.114 -11.774 4.068 1.00 0.00 N ATOM 297 CA LEU A 19 6.025 -10.772 5.162 1.00 0.00 C ATOM 298 C LEU A 19 7.386 -10.090 5.290 1.00 0.00 C ATOM 299 O LEU A 19 8.310 -10.624 5.871 1.00 0.00 O ATOM 300 CB LEU A 19 5.659 -11.475 6.469 1.00 0.00 C ATOM 301 CG LEU A 19 4.311 -12.175 6.301 1.00 0.00 C ATOM 302 CD1 LEU A 19 4.069 -13.121 7.477 1.00 0.00 C ATOM 303 CD2 LEU A 19 3.200 -11.128 6.258 1.00 0.00 C ATOM 0 H LEU A 19 6.391 -12.711 4.360 1.00 0.00 H new ATOM 0 HA LEU A 19 5.257 -10.030 4.943 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.429 -12.200 6.734 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.608 -10.752 7.283 1.00 0.00 H new ATOM 0 HG LEU A 19 4.315 -12.747 5.373 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.107 -13.618 7.352 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.861 -13.869 7.512 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.066 -12.552 8.407 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.237 -11.624 6.138 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.201 -10.558 7.187 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.368 -10.454 5.418 1.00 0.00 H new ATOM 315 N GLY A 20 7.524 -8.928 4.718 1.00 0.00 N ATOM 316 CA GLY A 20 8.835 -8.220 4.762 1.00 0.00 C ATOM 317 C GLY A 20 9.431 -8.265 3.367 1.00 0.00 C ATOM 318 O GLY A 20 10.490 -8.819 3.146 1.00 0.00 O ATOM 0 H GLY A 20 6.783 -8.435 4.220 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.702 -7.188 5.088 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.503 -8.697 5.479 1.00 0.00 H new ATOM 322 N LYS A 21 8.740 -7.709 2.414 1.00 0.00 N ATOM 323 CA LYS A 21 9.238 -7.741 1.021 1.00 0.00 C ATOM 324 C LYS A 21 10.312 -6.678 0.803 1.00 0.00 C ATOM 325 O LYS A 21 10.755 -6.019 1.722 1.00 0.00 O ATOM 326 CB LYS A 21 8.076 -7.497 0.055 1.00 0.00 C ATOM 327 CG LYS A 21 8.042 -8.613 -0.992 1.00 0.00 C ATOM 328 CD LYS A 21 7.212 -8.159 -2.193 1.00 0.00 C ATOM 329 CE LYS A 21 6.700 -9.383 -2.955 1.00 0.00 C ATOM 330 NZ LYS A 21 5.413 -9.841 -2.360 1.00 0.00 N ATOM 0 H LYS A 21 7.848 -7.232 2.545 1.00 0.00 H new ATOM 0 HA LYS A 21 9.676 -8.721 0.834 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.134 -7.468 0.602 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.191 -6.529 -0.433 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.055 -8.860 -1.309 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.613 -9.518 -0.561 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.373 -7.549 -1.858 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.817 -7.535 -2.851 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.558 -9.136 -4.007 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.437 -10.185 -2.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.213 -10.813 -2.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.482 -9.817 -1.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.644 -9.213 -2.670 1.00 0.00 H new ATOM 344 N ASN A 22 10.730 -6.519 -0.422 1.00 0.00 N ATOM 345 CA ASN A 22 11.777 -5.515 -0.744 1.00 0.00 C ATOM 346 C ASN A 22 11.505 -4.945 -2.134 1.00 0.00 C ATOM 347 O ASN A 22 10.373 -4.839 -2.549 1.00 0.00 O ATOM 348 CB ASN A 22 13.158 -6.186 -0.706 1.00 0.00 C ATOM 349 CG ASN A 22 13.301 -7.151 -1.886 1.00 0.00 C ATOM 350 OD1 ASN A 22 12.574 -8.116 -1.986 1.00 0.00 O ATOM 351 ND2 ASN A 22 14.219 -6.928 -2.787 1.00 0.00 N ATOM 0 H ASN A 22 10.385 -7.050 -1.222 1.00 0.00 H new ATOM 0 HA ASN A 22 11.759 -4.707 -0.013 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.941 -5.429 -0.747 1.00 0.00 H new ATOM 0 HB3 ASN A 22 13.285 -6.725 0.233 1.00 0.00 H new ATOM 0 HD21 ASN A 22 14.325 -7.566 -3.576 1.00 0.00 H new ATOM 0 HD22 ASN A 22 14.830 -6.116 -2.702 1.00 0.00 H new ATOM 358 N GLU A 23 12.549 -4.571 -2.824 1.00 0.00 N ATOM 359 CA GLU A 23 12.443 -3.976 -4.216 1.00 0.00 C ATOM 360 C GLU A 23 11.022 -4.092 -4.806 1.00 0.00 C ATOM 361 O GLU A 23 10.430 -3.110 -5.193 1.00 0.00 O ATOM 362 CB GLU A 23 13.426 -4.701 -5.142 1.00 0.00 C ATOM 363 CG GLU A 23 13.490 -3.977 -6.488 1.00 0.00 C ATOM 364 CD GLU A 23 14.740 -3.095 -6.535 1.00 0.00 C ATOM 365 OE1 GLU A 23 15.723 -3.464 -5.914 1.00 0.00 O ATOM 366 OE2 GLU A 23 14.692 -2.067 -7.189 1.00 0.00 O ATOM 0 H GLU A 23 13.506 -4.651 -2.481 1.00 0.00 H new ATOM 0 HA GLU A 23 12.680 -2.915 -4.138 1.00 0.00 H new ATOM 0 HB2 GLU A 23 14.416 -4.732 -4.686 1.00 0.00 H new ATOM 0 HB3 GLU A 23 13.110 -5.734 -5.288 1.00 0.00 H new ATOM 0 HG2 GLU A 23 13.513 -4.702 -7.302 1.00 0.00 H new ATOM 0 HG3 GLU A 23 12.597 -3.368 -6.628 1.00 0.00 H new ATOM 373 N HIS A 24 10.482 -5.277 -4.894 1.00 0.00 N ATOM 374 CA HIS A 24 9.112 -5.431 -5.480 1.00 0.00 C ATOM 375 C HIS A 24 8.178 -4.322 -4.963 1.00 0.00 C ATOM 376 O HIS A 24 8.123 -3.243 -5.518 1.00 0.00 O ATOM 377 CB HIS A 24 8.542 -6.798 -5.106 1.00 0.00 C ATOM 378 CG HIS A 24 8.723 -7.743 -6.267 1.00 0.00 C ATOM 379 ND1 HIS A 24 9.880 -7.761 -7.031 1.00 0.00 N ATOM 380 CD2 HIS A 24 7.900 -8.698 -6.810 1.00 0.00 C ATOM 381 CE1 HIS A 24 9.721 -8.701 -7.984 1.00 0.00 C ATOM 382 NE2 HIS A 24 8.532 -9.300 -7.893 1.00 0.00 N ATOM 0 H HIS A 24 10.925 -6.144 -4.588 1.00 0.00 H new ATOM 0 HA HIS A 24 9.185 -5.351 -6.565 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.048 -7.187 -4.222 1.00 0.00 H new ATOM 0 HB3 HIS A 24 7.485 -6.709 -4.855 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.912 -8.945 -6.451 1.00 0.00 H new ATOM 0 HE1 HIS A 24 10.465 -8.940 -8.730 1.00 0.00 H new ATOM 0 HE2 HIS A 24 8.165 -10.041 -8.490 1.00 0.00 H new ATOM 390 N CYS A 25 7.434 -4.581 -3.916 1.00 0.00 N ATOM 391 CA CYS A 25 6.497 -3.535 -3.386 1.00 0.00 C ATOM 392 C CYS A 25 7.293 -2.392 -2.748 1.00 0.00 C ATOM 393 O CYS A 25 6.735 -1.406 -2.313 1.00 0.00 O ATOM 394 CB CYS A 25 5.563 -4.159 -2.338 1.00 0.00 C ATOM 395 SG CYS A 25 4.515 -2.869 -1.602 1.00 0.00 S ATOM 0 H CYS A 25 7.432 -5.465 -3.406 1.00 0.00 H new ATOM 0 HA CYS A 25 5.904 -3.140 -4.211 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.941 -4.925 -2.802 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.149 -4.651 -1.562 1.00 0.00 H new ATOM 400 N ASN A 26 8.591 -2.514 -2.691 1.00 0.00 N ATOM 401 CA ASN A 26 9.412 -1.429 -2.082 1.00 0.00 C ATOM 402 C ASN A 26 9.493 -0.244 -3.045 1.00 0.00 C ATOM 403 O ASN A 26 9.590 0.895 -2.635 1.00 0.00 O ATOM 404 CB ASN A 26 10.821 -1.951 -1.803 1.00 0.00 C ATOM 405 CG ASN A 26 11.629 -0.874 -1.076 1.00 0.00 C ATOM 406 OD1 ASN A 26 11.738 -0.895 0.134 1.00 0.00 O ATOM 407 ND2 ASN A 26 12.205 0.071 -1.766 1.00 0.00 N ATOM 0 H ASN A 26 9.117 -3.316 -3.039 1.00 0.00 H new ATOM 0 HA ASN A 26 8.949 -1.108 -1.149 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.772 -2.855 -1.197 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.312 -2.220 -2.738 1.00 0.00 H new ATOM 0 HD21 ASN A 26 12.747 0.792 -1.290 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.114 0.089 -2.782 1.00 0.00 H new ATOM 414 N THR A 27 9.450 -0.499 -4.322 1.00 0.00 N ATOM 415 CA THR A 27 9.520 0.614 -5.307 1.00 0.00 C ATOM 416 C THR A 27 8.113 1.148 -5.542 1.00 0.00 C ATOM 417 O THR A 27 7.889 2.340 -5.603 1.00 0.00 O ATOM 418 CB THR A 27 10.102 0.096 -6.626 1.00 0.00 C ATOM 419 OG1 THR A 27 11.373 -0.493 -6.382 1.00 0.00 O ATOM 420 CG2 THR A 27 10.258 1.256 -7.615 1.00 0.00 C ATOM 0 H THR A 27 9.369 -1.432 -4.727 1.00 0.00 H new ATOM 0 HA THR A 27 10.159 1.410 -4.925 1.00 0.00 H new ATOM 0 HB THR A 27 9.428 -0.649 -7.050 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.251 -1.385 -5.996 1.00 0.00 H new ATOM 0 HG21 THR A 27 10.672 0.882 -8.551 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.284 1.707 -7.803 1.00 0.00 H new ATOM 0 HG23 THR A 27 10.929 2.005 -7.195 1.00 0.00 H new ATOM 428 N GLU A 28 7.157 0.272 -5.665 1.00 0.00 N ATOM 429 CA GLU A 28 5.761 0.723 -5.886 1.00 0.00 C ATOM 430 C GLU A 28 5.405 1.770 -4.832 1.00 0.00 C ATOM 431 O GLU A 28 4.642 2.682 -5.082 1.00 0.00 O ATOM 432 CB GLU A 28 4.818 -0.475 -5.763 1.00 0.00 C ATOM 433 CG GLU A 28 3.370 -0.003 -5.892 1.00 0.00 C ATOM 434 CD GLU A 28 2.710 -0.004 -4.511 1.00 0.00 C ATOM 435 OE1 GLU A 28 3.156 0.749 -3.661 1.00 0.00 O ATOM 436 OE2 GLU A 28 1.770 -0.761 -4.327 1.00 0.00 O ATOM 0 H GLU A 28 7.285 -0.739 -5.622 1.00 0.00 H new ATOM 0 HA GLU A 28 5.662 1.158 -6.881 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.042 -1.208 -6.538 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.966 -0.970 -4.803 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.339 0.998 -6.321 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.822 -0.657 -6.570 1.00 0.00 H new ATOM 443 N CYS A 29 5.962 1.652 -3.655 1.00 0.00 N ATOM 444 CA CYS A 29 5.663 2.647 -2.588 1.00 0.00 C ATOM 445 C CYS A 29 6.544 3.877 -2.797 1.00 0.00 C ATOM 446 O CYS A 29 6.126 4.997 -2.585 1.00 0.00 O ATOM 447 CB CYS A 29 5.948 2.032 -1.215 1.00 0.00 C ATOM 448 SG CYS A 29 4.424 2.028 -0.234 1.00 0.00 S ATOM 0 H CYS A 29 6.610 0.910 -3.389 1.00 0.00 H new ATOM 0 HA CYS A 29 4.613 2.935 -2.635 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.323 1.015 -1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.723 2.602 -0.702 1.00 0.00 H new ATOM 453 N LYS A 30 7.760 3.680 -3.226 1.00 0.00 N ATOM 454 CA LYS A 30 8.660 4.840 -3.462 1.00 0.00 C ATOM 455 C LYS A 30 8.234 5.552 -4.755 1.00 0.00 C ATOM 456 O LYS A 30 8.811 6.550 -5.143 1.00 0.00 O ATOM 457 CB LYS A 30 10.103 4.348 -3.597 1.00 0.00 C ATOM 458 CG LYS A 30 10.594 3.828 -2.246 1.00 0.00 C ATOM 459 CD LYS A 30 12.098 4.074 -2.121 1.00 0.00 C ATOM 460 CE LYS A 30 12.525 3.906 -0.662 1.00 0.00 C ATOM 461 NZ LYS A 30 13.930 3.408 -0.611 1.00 0.00 N ATOM 0 H LYS A 30 8.168 2.766 -3.423 1.00 0.00 H new ATOM 0 HA LYS A 30 8.594 5.534 -2.624 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.160 3.557 -4.345 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.744 5.160 -3.941 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.064 4.330 -1.437 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.380 2.763 -2.155 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.645 3.375 -2.754 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.343 5.077 -2.469 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.446 4.858 -0.136 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.861 3.206 -0.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.222 3.293 0.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.991 2.491 -1.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.558 4.092 -1.080 1.00 0.00 H new ATOM 475 N ALA A 31 7.228 5.044 -5.424 1.00 0.00 N ATOM 476 CA ALA A 31 6.763 5.689 -6.689 1.00 0.00 C ATOM 477 C ALA A 31 6.441 7.161 -6.426 1.00 0.00 C ATOM 478 O ALA A 31 6.767 7.701 -5.388 1.00 0.00 O ATOM 479 CB ALA A 31 5.508 4.974 -7.197 1.00 0.00 C ATOM 0 H ALA A 31 6.709 4.210 -5.148 1.00 0.00 H new ATOM 0 HA ALA A 31 7.550 5.619 -7.440 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.169 5.445 -8.120 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.739 3.926 -7.388 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.721 5.041 -6.445 1.00 0.00 H new ATOM 485 N LYS A 32 5.809 7.815 -7.361 1.00 0.00 N ATOM 486 CA LYS A 32 5.474 9.256 -7.167 1.00 0.00 C ATOM 487 C LYS A 32 4.104 9.394 -6.493 1.00 0.00 C ATOM 488 O LYS A 32 3.682 10.480 -6.150 1.00 0.00 O ATOM 489 CB LYS A 32 5.449 9.963 -8.522 1.00 0.00 C ATOM 490 CG LYS A 32 4.323 9.388 -9.381 1.00 0.00 C ATOM 491 CD LYS A 32 4.920 8.724 -10.622 1.00 0.00 C ATOM 492 CE LYS A 32 3.875 7.814 -11.267 1.00 0.00 C ATOM 493 NZ LYS A 32 4.419 6.430 -11.367 1.00 0.00 N ATOM 0 H LYS A 32 5.510 7.415 -8.251 1.00 0.00 H new ATOM 0 HA LYS A 32 6.231 9.713 -6.530 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.302 11.034 -8.382 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.406 9.836 -9.027 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.748 8.661 -8.807 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.634 10.180 -9.675 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.245 9.484 -11.333 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.802 8.145 -10.349 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.960 7.815 -10.674 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.614 8.187 -12.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.709 5.809 -11.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.281 6.437 -11.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.647 6.077 -10.416 1.00 0.00 H new ATOM 507 N ASN A 33 3.411 8.309 -6.293 1.00 0.00 N ATOM 508 CA ASN A 33 2.075 8.394 -5.631 1.00 0.00 C ATOM 509 C ASN A 33 2.233 8.039 -4.153 1.00 0.00 C ATOM 510 O ASN A 33 1.274 7.747 -3.465 1.00 0.00 O ATOM 511 CB ASN A 33 1.093 7.421 -6.297 1.00 0.00 C ATOM 512 CG ASN A 33 1.775 6.071 -6.526 1.00 0.00 C ATOM 513 OD1 ASN A 33 2.597 5.936 -7.409 1.00 0.00 O ATOM 514 ND2 ASN A 33 1.459 5.059 -5.765 1.00 0.00 N ATOM 0 H ASN A 33 3.708 7.370 -6.557 1.00 0.00 H new ATOM 0 HA ASN A 33 1.683 9.406 -5.729 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.212 7.292 -5.668 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.749 7.831 -7.247 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.903 4.152 -5.912 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.768 5.175 -5.024 1.00 0.00 H new ATOM 521 N GLN A 34 3.443 8.062 -3.665 1.00 0.00 N ATOM 522 CA GLN A 34 3.691 7.729 -2.235 1.00 0.00 C ATOM 523 C GLN A 34 4.938 8.483 -1.759 1.00 0.00 C ATOM 524 O GLN A 34 4.876 9.308 -0.870 1.00 0.00 O ATOM 525 CB GLN A 34 3.923 6.224 -2.104 1.00 0.00 C ATOM 526 CG GLN A 34 2.617 5.529 -1.701 1.00 0.00 C ATOM 527 CD GLN A 34 2.450 4.247 -2.519 1.00 0.00 C ATOM 528 OE1 GLN A 34 2.504 4.276 -3.729 1.00 0.00 O ATOM 529 NE2 GLN A 34 2.253 3.114 -1.904 1.00 0.00 N ATOM 0 H GLN A 34 4.277 8.300 -4.201 1.00 0.00 H new ATOM 0 HA GLN A 34 2.833 8.018 -1.629 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.284 5.819 -3.049 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.694 6.029 -1.359 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.630 5.295 -0.636 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.771 6.195 -1.871 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.207 3.088 -0.885 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.145 2.254 -2.442 1.00 0.00 H new ATOM 538 N GLY A 35 6.069 8.210 -2.354 1.00 0.00 N ATOM 539 CA GLY A 35 7.322 8.913 -1.947 1.00 0.00 C ATOM 540 C GLY A 35 7.577 8.703 -0.454 1.00 0.00 C ATOM 541 O GLY A 35 8.038 9.589 0.238 1.00 0.00 O ATOM 0 H GLY A 35 6.180 7.529 -3.106 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.165 8.535 -2.525 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.238 9.978 -2.164 1.00 0.00 H new ATOM 545 N GLY A 36 7.287 7.536 0.049 1.00 0.00 N ATOM 546 CA GLY A 36 7.518 7.269 1.497 1.00 0.00 C ATOM 547 C GLY A 36 8.999 6.961 1.731 1.00 0.00 C ATOM 548 O GLY A 36 9.870 7.523 1.095 1.00 0.00 O ATOM 0 H GLY A 36 6.900 6.755 -0.480 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.218 8.133 2.089 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.905 6.429 1.825 1.00 0.00 H new ATOM 552 N SER A 37 9.292 6.065 2.637 1.00 0.00 N ATOM 553 CA SER A 37 10.717 5.713 2.912 1.00 0.00 C ATOM 554 C SER A 37 10.778 4.302 3.498 1.00 0.00 C ATOM 555 O SER A 37 11.501 3.450 3.022 1.00 0.00 O ATOM 556 CB SER A 37 11.310 6.705 3.912 1.00 0.00 C ATOM 557 OG SER A 37 11.019 6.271 5.235 1.00 0.00 O ATOM 0 H SER A 37 8.606 5.561 3.199 1.00 0.00 H new ATOM 0 HA SER A 37 11.289 5.754 1.985 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.388 6.780 3.771 1.00 0.00 H new ATOM 0 HB3 SER A 37 10.896 7.699 3.744 1.00 0.00 H new ATOM 0 HG SER A 37 11.400 6.905 5.878 1.00 0.00 H new ATOM 563 N TYR A 38 10.019 4.049 4.525 1.00 0.00 N ATOM 564 CA TYR A 38 10.018 2.694 5.147 1.00 0.00 C ATOM 565 C TYR A 38 8.737 1.963 4.733 1.00 0.00 C ATOM 566 O TYR A 38 7.655 2.511 4.812 1.00 0.00 O ATOM 567 CB TYR A 38 10.048 2.844 6.670 1.00 0.00 C ATOM 568 CG TYR A 38 11.474 2.831 7.166 1.00 0.00 C ATOM 569 CD1 TYR A 38 12.364 3.838 6.772 1.00 0.00 C ATOM 570 CD2 TYR A 38 11.902 1.816 8.029 1.00 0.00 C ATOM 571 CE1 TYR A 38 13.684 3.828 7.243 1.00 0.00 C ATOM 572 CE2 TYR A 38 13.220 1.807 8.502 1.00 0.00 C ATOM 573 CZ TYR A 38 14.112 2.813 8.109 1.00 0.00 C ATOM 574 OH TYR A 38 15.407 2.806 8.577 1.00 0.00 O ATOM 0 H TYR A 38 9.395 4.726 4.964 1.00 0.00 H new ATOM 0 HA TYR A 38 10.890 2.128 4.818 1.00 0.00 H new ATOM 0 HB2 TYR A 38 9.562 3.775 6.961 1.00 0.00 H new ATOM 0 HB3 TYR A 38 9.486 2.033 7.134 1.00 0.00 H new ATOM 0 HD1 TYR A 38 12.034 4.621 6.106 1.00 0.00 H new ATOM 0 HD2 TYR A 38 11.215 1.039 8.331 1.00 0.00 H new ATOM 0 HE1 TYR A 38 14.372 4.603 6.938 1.00 0.00 H new ATOM 0 HE2 TYR A 38 13.549 1.024 9.170 1.00 0.00 H new ATOM 0 HH TYR A 38 15.537 2.035 9.167 1.00 0.00 H new ATOM 584 N GLY A 39 8.836 0.736 4.285 1.00 0.00 N ATOM 585 CA GLY A 39 7.598 0.014 3.871 1.00 0.00 C ATOM 586 C GLY A 39 7.877 -1.478 3.651 1.00 0.00 C ATOM 587 O GLY A 39 9.007 -1.916 3.583 1.00 0.00 O ATOM 0 H GLY A 39 9.706 0.212 4.190 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.830 0.135 4.635 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.207 0.453 2.953 1.00 0.00 H new ATOM 591 N TYR A 40 6.828 -2.254 3.535 1.00 0.00 N ATOM 592 CA TYR A 40 6.971 -3.725 3.312 1.00 0.00 C ATOM 593 C TYR A 40 5.574 -4.355 3.306 1.00 0.00 C ATOM 594 O TYR A 40 4.634 -3.777 2.793 1.00 0.00 O ATOM 595 CB TYR A 40 7.839 -4.360 4.417 1.00 0.00 C ATOM 596 CG TYR A 40 7.119 -4.348 5.755 1.00 0.00 C ATOM 597 CD1 TYR A 40 6.483 -3.186 6.208 1.00 0.00 C ATOM 598 CD2 TYR A 40 7.105 -5.505 6.551 1.00 0.00 C ATOM 599 CE1 TYR A 40 5.832 -3.179 7.448 1.00 0.00 C ATOM 600 CE2 TYR A 40 6.456 -5.496 7.792 1.00 0.00 C ATOM 601 CZ TYR A 40 5.818 -4.333 8.239 1.00 0.00 C ATOM 602 OH TYR A 40 5.179 -4.322 9.463 1.00 0.00 O ATOM 0 H TYR A 40 5.864 -1.925 3.586 1.00 0.00 H new ATOM 0 HA TYR A 40 7.464 -3.904 2.356 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.088 -5.386 4.144 1.00 0.00 H new ATOM 0 HB3 TYR A 40 8.780 -3.816 4.502 1.00 0.00 H new ATOM 0 HD1 TYR A 40 6.494 -2.293 5.600 1.00 0.00 H new ATOM 0 HD2 TYR A 40 7.595 -6.403 6.206 1.00 0.00 H new ATOM 0 HE1 TYR A 40 5.340 -2.282 7.794 1.00 0.00 H new ATOM 0 HE2 TYR A 40 6.448 -6.386 8.404 1.00 0.00 H new ATOM 0 HH TYR A 40 5.262 -5.203 9.883 1.00 0.00 H new ATOM 612 N CYS A 41 5.416 -5.525 3.863 1.00 0.00 N ATOM 613 CA CYS A 41 4.056 -6.151 3.868 1.00 0.00 C ATOM 614 C CYS A 41 3.677 -6.587 5.284 1.00 0.00 C ATOM 615 O CYS A 41 4.415 -7.281 5.956 1.00 0.00 O ATOM 616 CB CYS A 41 4.021 -7.371 2.931 1.00 0.00 C ATOM 617 SG CYS A 41 2.363 -7.497 2.191 1.00 0.00 S ATOM 0 H CYS A 41 6.154 -6.070 4.309 1.00 0.00 H new ATOM 0 HA CYS A 41 3.339 -5.409 3.516 1.00 0.00 H new ATOM 0 HB2 CYS A 41 4.775 -7.269 2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.257 -8.279 3.486 1.00 0.00 H new ATOM 622 N TYR A 42 2.519 -6.190 5.731 1.00 0.00 N ATOM 623 CA TYR A 42 2.062 -6.578 7.085 1.00 0.00 C ATOM 624 C TYR A 42 0.968 -7.639 6.947 1.00 0.00 C ATOM 625 O TYR A 42 -0.193 -7.325 6.775 1.00 0.00 O ATOM 626 CB TYR A 42 1.510 -5.358 7.791 1.00 0.00 C ATOM 627 CG TYR A 42 0.929 -5.755 9.127 1.00 0.00 C ATOM 628 CD1 TYR A 42 1.750 -5.805 10.260 1.00 0.00 C ATOM 629 CD2 TYR A 42 -0.433 -6.066 9.232 1.00 0.00 C ATOM 630 CE1 TYR A 42 1.209 -6.166 11.501 1.00 0.00 C ATOM 631 CE2 TYR A 42 -0.974 -6.429 10.472 1.00 0.00 C ATOM 632 CZ TYR A 42 -0.153 -6.478 11.607 1.00 0.00 C ATOM 633 OH TYR A 42 -0.686 -6.831 12.827 1.00 0.00 O ATOM 0 H TYR A 42 1.866 -5.607 5.207 1.00 0.00 H new ATOM 0 HA TYR A 42 2.892 -6.981 7.665 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.300 -4.621 7.933 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.742 -4.888 7.176 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.800 -5.565 10.177 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.065 -6.026 8.357 1.00 0.00 H new ATOM 0 HE1 TYR A 42 1.841 -6.204 12.376 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -2.023 -6.671 10.554 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.643 -7.014 12.725 1.00 0.00 H new ATOM 643 N ALA A 43 1.349 -8.892 6.988 1.00 0.00 N ATOM 644 CA ALA A 43 0.372 -10.008 6.837 1.00 0.00 C ATOM 645 C ALA A 43 0.198 -10.292 5.365 1.00 0.00 C ATOM 646 O ALA A 43 0.522 -11.352 4.882 1.00 0.00 O ATOM 647 CB ALA A 43 -0.977 -9.626 7.455 1.00 0.00 C ATOM 0 H ALA A 43 2.315 -9.191 7.122 1.00 0.00 H new ATOM 0 HA ALA A 43 0.744 -10.894 7.352 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.679 -10.452 7.336 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.844 -9.413 8.516 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.369 -8.741 6.954 1.00 0.00 H new ATOM 653 N PHE A 44 -0.295 -9.337 4.659 1.00 0.00 N ATOM 654 CA PHE A 44 -0.500 -9.498 3.186 1.00 0.00 C ATOM 655 C PHE A 44 -0.877 -8.146 2.563 1.00 0.00 C ATOM 656 O PHE A 44 -1.507 -8.094 1.531 1.00 0.00 O ATOM 657 CB PHE A 44 -1.635 -10.501 2.924 1.00 0.00 C ATOM 658 CG PHE A 44 -1.117 -11.908 3.080 1.00 0.00 C ATOM 659 CD1 PHE A 44 0.069 -12.291 2.444 1.00 0.00 C ATOM 660 CD2 PHE A 44 -1.815 -12.826 3.872 1.00 0.00 C ATOM 661 CE1 PHE A 44 0.556 -13.593 2.601 1.00 0.00 C ATOM 662 CE2 PHE A 44 -1.330 -14.128 4.026 1.00 0.00 C ATOM 663 CZ PHE A 44 -0.143 -14.513 3.392 1.00 0.00 C ATOM 0 H PHE A 44 -0.574 -8.430 5.033 1.00 0.00 H new ATOM 0 HA PHE A 44 0.425 -9.864 2.740 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.455 -10.326 3.620 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.034 -10.359 1.919 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.608 -11.582 1.833 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.729 -12.529 4.365 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.472 -13.889 2.112 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -1.871 -14.837 4.634 1.00 0.00 H new ATOM 0 HZ PHE A 44 0.233 -15.518 3.513 1.00 0.00 H new ATOM 673 N ALA A 45 -0.507 -7.053 3.176 1.00 0.00 N ATOM 674 CA ALA A 45 -0.870 -5.725 2.589 1.00 0.00 C ATOM 675 C ALA A 45 0.342 -4.791 2.625 1.00 0.00 C ATOM 676 O ALA A 45 1.013 -4.671 3.624 1.00 0.00 O ATOM 677 CB ALA A 45 -2.015 -5.112 3.395 1.00 0.00 C ATOM 0 H ALA A 45 0.024 -7.019 4.046 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.183 -5.861 1.554 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.282 -4.144 2.970 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.880 -5.775 3.360 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.701 -4.979 4.430 1.00 0.00 H new ATOM 683 N CYS A 46 0.628 -4.126 1.539 1.00 0.00 N ATOM 684 CA CYS A 46 1.802 -3.207 1.520 1.00 0.00 C ATOM 685 C CYS A 46 1.570 -2.047 2.504 1.00 0.00 C ATOM 686 O CYS A 46 0.757 -1.173 2.270 1.00 0.00 O ATOM 687 CB CYS A 46 1.999 -2.655 0.103 1.00 0.00 C ATOM 688 SG CYS A 46 2.903 -3.870 -0.901 1.00 0.00 S ATOM 0 H CYS A 46 0.102 -4.179 0.667 1.00 0.00 H new ATOM 0 HA CYS A 46 2.695 -3.756 1.820 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.032 -2.439 -0.352 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.551 -1.716 0.141 1.00 0.00 H new ATOM 693 N TRP A 47 2.292 -2.035 3.600 1.00 0.00 N ATOM 694 CA TRP A 47 2.138 -0.933 4.604 1.00 0.00 C ATOM 695 C TRP A 47 3.200 0.135 4.325 1.00 0.00 C ATOM 696 O TRP A 47 4.353 -0.175 4.103 1.00 0.00 O ATOM 697 CB TRP A 47 2.340 -1.506 6.026 1.00 0.00 C ATOM 698 CG TRP A 47 2.344 -0.399 7.053 1.00 0.00 C ATOM 699 CD1 TRP A 47 3.204 0.652 7.074 1.00 0.00 C ATOM 700 CD2 TRP A 47 1.476 -0.230 8.217 1.00 0.00 C ATOM 701 NE1 TRP A 47 2.904 1.454 8.160 1.00 0.00 N ATOM 702 CE2 TRP A 47 1.851 0.954 8.893 1.00 0.00 C ATOM 703 CE3 TRP A 47 0.407 -0.977 8.743 1.00 0.00 C ATOM 704 CZ2 TRP A 47 1.192 1.381 10.045 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -0.260 -0.549 9.906 1.00 0.00 C ATOM 706 CH2 TRP A 47 0.133 0.628 10.553 1.00 0.00 C ATOM 0 H TRP A 47 2.984 -2.744 3.843 1.00 0.00 H new ATOM 0 HA TRP A 47 1.143 -0.494 4.531 1.00 0.00 H new ATOM 0 HB2 TRP A 47 1.545 -2.216 6.253 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.281 -2.055 6.072 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.993 0.832 6.359 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.403 2.313 8.390 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.095 -1.886 8.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 1.500 2.290 10.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.079 -1.132 10.301 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -0.383 0.953 11.444 1.00 0.00 H new ATOM 717 N CYS A 48 2.832 1.389 4.340 1.00 0.00 N ATOM 718 CA CYS A 48 3.842 2.455 4.079 1.00 0.00 C ATOM 719 C CYS A 48 3.550 3.668 4.966 1.00 0.00 C ATOM 720 O CYS A 48 2.410 3.990 5.237 1.00 0.00 O ATOM 721 CB CYS A 48 3.789 2.871 2.606 1.00 0.00 C ATOM 722 SG CYS A 48 5.060 1.969 1.683 1.00 0.00 S ATOM 0 H CYS A 48 1.884 1.719 4.520 1.00 0.00 H new ATOM 0 HA CYS A 48 4.836 2.070 4.307 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.803 2.659 2.192 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.950 3.945 2.514 1.00 0.00 H new ATOM 727 N GLU A 49 4.573 4.338 5.423 1.00 0.00 N ATOM 728 CA GLU A 49 4.361 5.529 6.301 1.00 0.00 C ATOM 729 C GLU A 49 4.960 6.768 5.634 1.00 0.00 C ATOM 730 O GLU A 49 5.714 6.671 4.687 1.00 0.00 O ATOM 731 CB GLU A 49 5.046 5.310 7.660 1.00 0.00 C ATOM 732 CG GLU A 49 5.306 3.818 7.880 1.00 0.00 C ATOM 733 CD GLU A 49 6.681 3.449 7.321 1.00 0.00 C ATOM 734 OE1 GLU A 49 7.385 4.347 6.893 1.00 0.00 O ATOM 735 OE2 GLU A 49 7.005 2.272 7.330 1.00 0.00 O ATOM 0 H GLU A 49 5.548 4.113 5.227 1.00 0.00 H new ATOM 0 HA GLU A 49 3.291 5.670 6.454 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.986 5.861 7.696 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.417 5.700 8.461 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.260 3.583 8.943 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.532 3.227 7.389 1.00 0.00 H new ATOM 742 N GLY A 50 4.635 7.932 6.128 1.00 0.00 N ATOM 743 CA GLY A 50 5.190 9.176 5.531 1.00 0.00 C ATOM 744 C GLY A 50 4.167 9.793 4.571 1.00 0.00 C ATOM 745 O GLY A 50 3.688 10.888 4.784 1.00 0.00 O ATOM 0 H GLY A 50 4.008 8.073 6.920 1.00 0.00 H new ATOM 0 HA2 GLY A 50 5.439 9.888 6.318 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.114 8.953 4.998 1.00 0.00 H new ATOM 749 N LEU A 51 3.838 9.101 3.510 1.00 0.00 N ATOM 750 CA LEU A 51 2.854 9.653 2.530 1.00 0.00 C ATOM 751 C LEU A 51 1.696 10.361 3.269 1.00 0.00 C ATOM 752 O LEU A 51 1.323 9.975 4.358 1.00 0.00 O ATOM 753 CB LEU A 51 2.324 8.517 1.623 1.00 0.00 C ATOM 754 CG LEU A 51 1.418 7.538 2.399 1.00 0.00 C ATOM 755 CD1 LEU A 51 2.025 7.191 3.764 1.00 0.00 C ATOM 756 CD2 LEU A 51 0.037 8.163 2.588 1.00 0.00 C ATOM 0 H LEU A 51 4.208 8.179 3.280 1.00 0.00 H new ATOM 0 HA LEU A 51 3.351 10.393 1.902 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.766 8.947 0.791 1.00 0.00 H new ATOM 0 HB3 LEU A 51 3.165 7.972 1.195 1.00 0.00 H new ATOM 0 HG LEU A 51 1.329 6.617 1.823 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.366 6.500 4.290 1.00 0.00 H new ATOM 0 HD12 LEU A 51 3.000 6.725 3.621 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.140 8.101 4.353 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.603 7.472 3.136 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.132 9.092 3.149 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.405 8.371 1.613 1.00 0.00 H new ATOM 768 N PRO A 52 1.173 11.397 2.642 1.00 0.00 N ATOM 769 CA PRO A 52 0.062 12.188 3.209 1.00 0.00 C ATOM 770 C PRO A 52 -1.220 11.351 3.313 1.00 0.00 C ATOM 771 O PRO A 52 -1.355 10.321 2.693 1.00 0.00 O ATOM 772 CB PRO A 52 -0.142 13.348 2.220 1.00 0.00 C ATOM 773 CG PRO A 52 0.870 13.150 1.052 1.00 0.00 C ATOM 774 CD PRO A 52 1.656 11.854 1.334 1.00 0.00 C ATOM 0 HA PRO A 52 0.289 12.532 4.218 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.165 13.356 1.844 1.00 0.00 H new ATOM 0 HB3 PRO A 52 0.024 14.306 2.713 1.00 0.00 H new ATOM 0 HG2 PRO A 52 0.346 13.081 0.099 1.00 0.00 H new ATOM 0 HG3 PRO A 52 1.547 14.002 0.983 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.474 11.106 0.562 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.730 12.039 1.352 1.00 0.00 H new ATOM 782 N GLU A 53 -2.169 11.797 4.095 1.00 0.00 N ATOM 783 CA GLU A 53 -3.442 11.032 4.236 1.00 0.00 C ATOM 784 C GLU A 53 -4.261 11.159 2.949 1.00 0.00 C ATOM 785 O GLU A 53 -5.064 10.307 2.627 1.00 0.00 O ATOM 786 CB GLU A 53 -4.251 11.584 5.419 1.00 0.00 C ATOM 787 CG GLU A 53 -4.899 12.916 5.029 1.00 0.00 C ATOM 788 CD GLU A 53 -5.679 13.473 6.223 1.00 0.00 C ATOM 789 OE1 GLU A 53 -6.810 13.054 6.415 1.00 0.00 O ATOM 790 OE2 GLU A 53 -5.136 14.311 6.923 1.00 0.00 O ATOM 0 H GLU A 53 -2.117 12.657 4.641 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.213 9.982 4.417 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.019 10.868 5.712 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.600 11.725 6.282 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.134 13.627 4.717 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.567 12.773 4.180 1.00 0.00 H new ATOM 797 N SER A 54 -4.063 12.217 2.210 1.00 0.00 N ATOM 798 CA SER A 54 -4.831 12.394 0.945 1.00 0.00 C ATOM 799 C SER A 54 -4.472 11.264 -0.023 1.00 0.00 C ATOM 800 O SER A 54 -5.297 10.801 -0.787 1.00 0.00 O ATOM 801 CB SER A 54 -4.477 13.750 0.319 1.00 0.00 C ATOM 802 OG SER A 54 -3.719 13.545 -0.870 1.00 0.00 O ATOM 0 H SER A 54 -3.404 12.965 2.427 1.00 0.00 H new ATOM 0 HA SER A 54 -5.900 12.365 1.154 1.00 0.00 H new ATOM 0 HB2 SER A 54 -5.387 14.305 0.091 1.00 0.00 H new ATOM 0 HB3 SER A 54 -3.906 14.351 1.027 1.00 0.00 H new ATOM 0 HG SER A 54 -3.496 14.412 -1.269 1.00 0.00 H new ATOM 808 N THR A 55 -3.247 10.818 0.003 1.00 0.00 N ATOM 809 CA THR A 55 -2.835 9.719 -0.915 1.00 0.00 C ATOM 810 C THR A 55 -3.826 8.552 -0.791 1.00 0.00 C ATOM 811 O THR A 55 -4.256 8.222 0.297 1.00 0.00 O ATOM 812 CB THR A 55 -1.433 9.236 -0.532 1.00 0.00 C ATOM 813 OG1 THR A 55 -0.529 10.332 -0.577 1.00 0.00 O ATOM 814 CG2 THR A 55 -0.976 8.153 -1.510 1.00 0.00 C ATOM 0 H THR A 55 -2.513 11.167 0.620 1.00 0.00 H new ATOM 0 HA THR A 55 -2.828 10.085 -1.942 1.00 0.00 H new ATOM 0 HB THR A 55 -1.454 8.822 0.476 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.323 10.038 -0.961 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.022 7.812 -1.235 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.670 7.313 -1.473 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.954 8.561 -2.520 1.00 0.00 H new ATOM 822 N PRO A 56 -4.159 7.959 -1.915 1.00 0.00 N ATOM 823 CA PRO A 56 -5.096 6.831 -1.946 1.00 0.00 C ATOM 824 C PRO A 56 -4.557 5.668 -1.103 1.00 0.00 C ATOM 825 O PRO A 56 -3.804 4.841 -1.576 1.00 0.00 O ATOM 826 CB PRO A 56 -5.186 6.431 -3.427 1.00 0.00 C ATOM 827 CG PRO A 56 -4.289 7.418 -4.234 1.00 0.00 C ATOM 828 CD PRO A 56 -3.632 8.372 -3.224 1.00 0.00 C ATOM 0 HA PRO A 56 -6.071 7.092 -1.535 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -4.849 5.404 -3.568 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -6.218 6.479 -3.775 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -3.531 6.874 -4.798 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -4.885 7.975 -4.957 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.545 8.293 -3.255 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -3.882 9.410 -3.441 1.00 0.00 H new ATOM 836 N THR A 57 -4.938 5.599 0.147 1.00 0.00 N ATOM 837 CA THR A 57 -4.446 4.490 1.016 1.00 0.00 C ATOM 838 C THR A 57 -5.526 4.119 2.034 1.00 0.00 C ATOM 839 O THR A 57 -6.095 4.972 2.685 1.00 0.00 O ATOM 840 CB THR A 57 -3.192 4.945 1.762 1.00 0.00 C ATOM 841 OG1 THR A 57 -3.347 6.301 2.159 1.00 0.00 O ATOM 842 CG2 THR A 57 -1.974 4.813 0.850 1.00 0.00 C ATOM 0 H THR A 57 -5.567 6.261 0.602 1.00 0.00 H new ATOM 0 HA THR A 57 -4.213 3.624 0.396 1.00 0.00 H new ATOM 0 HB THR A 57 -3.047 4.321 2.644 1.00 0.00 H new ATOM 0 HG1 THR A 57 -3.526 6.854 1.370 1.00 0.00 H new ATOM 0 HG21 THR A 57 -1.082 5.138 1.385 1.00 0.00 H new ATOM 0 HG22 THR A 57 -1.857 3.772 0.548 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.113 5.434 -0.035 1.00 0.00 H new ATOM 850 N TYR A 58 -5.809 2.855 2.185 1.00 0.00 N ATOM 851 CA TYR A 58 -6.844 2.445 3.171 1.00 0.00 C ATOM 852 C TYR A 58 -6.502 3.059 4.540 1.00 0.00 C ATOM 853 O TYR A 58 -5.346 3.284 4.838 1.00 0.00 O ATOM 854 CB TYR A 58 -6.858 0.917 3.288 1.00 0.00 C ATOM 855 CG TYR A 58 -8.157 0.378 2.734 1.00 0.00 C ATOM 856 CD1 TYR A 58 -8.346 0.295 1.349 1.00 0.00 C ATOM 857 CD2 TYR A 58 -9.170 -0.043 3.605 1.00 0.00 C ATOM 858 CE1 TYR A 58 -9.547 -0.207 0.835 1.00 0.00 C ATOM 859 CE2 TYR A 58 -10.373 -0.546 3.090 1.00 0.00 C ATOM 860 CZ TYR A 58 -10.560 -0.628 1.704 1.00 0.00 C ATOM 861 OH TYR A 58 -11.743 -1.123 1.195 1.00 0.00 O ATOM 0 H TYR A 58 -5.370 2.092 1.670 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.824 2.793 2.844 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.015 0.493 2.743 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -6.745 0.621 4.331 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -7.565 0.618 0.677 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.024 0.020 4.673 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.692 -0.270 -0.233 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -11.155 -0.870 3.761 1.00 0.00 H new ATOM 0 HH TYR A 58 -12.338 -1.371 1.933 1.00 0.00 H new ATOM 871 N PRO A 59 -7.515 3.292 5.342 1.00 0.00 N ATOM 872 CA PRO A 59 -8.913 3.105 4.939 1.00 0.00 C ATOM 873 C PRO A 59 -9.311 4.140 3.881 1.00 0.00 C ATOM 874 O PRO A 59 -9.118 5.328 4.050 1.00 0.00 O ATOM 875 CB PRO A 59 -9.727 3.323 6.221 1.00 0.00 C ATOM 876 CG PRO A 59 -8.730 3.750 7.338 1.00 0.00 C ATOM 877 CD PRO A 59 -7.320 3.743 6.722 1.00 0.00 C ATOM 0 HA PRO A 59 -9.082 2.121 4.502 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -10.485 4.091 6.069 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -10.251 2.410 6.503 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.979 4.741 7.716 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.783 3.064 8.183 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.870 4.735 6.754 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.654 3.073 7.266 1.00 0.00 H new ATOM 885 N LEU A 60 -9.864 3.689 2.795 1.00 0.00 N ATOM 886 CA LEU A 60 -10.284 4.623 1.715 1.00 0.00 C ATOM 887 C LEU A 60 -11.530 5.395 2.185 1.00 0.00 C ATOM 888 O LEU A 60 -12.121 5.050 3.190 1.00 0.00 O ATOM 889 CB LEU A 60 -10.594 3.796 0.462 1.00 0.00 C ATOM 890 CG LEU A 60 -9.282 3.493 -0.274 1.00 0.00 C ATOM 891 CD1 LEU A 60 -9.456 2.240 -1.128 1.00 0.00 C ATOM 892 CD2 LEU A 60 -8.909 4.671 -1.177 1.00 0.00 C ATOM 0 H LEU A 60 -10.046 2.703 2.606 1.00 0.00 H new ATOM 0 HA LEU A 60 -9.497 5.341 1.485 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.094 2.868 0.738 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.274 4.343 -0.191 1.00 0.00 H new ATOM 0 HG LEU A 60 -8.490 3.333 0.458 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.524 2.024 -1.651 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -9.717 1.397 -0.488 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -10.251 2.403 -1.855 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -7.977 4.450 -1.697 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -9.702 4.835 -1.907 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -8.783 5.568 -0.571 1.00 0.00 H new ATOM 904 N PRO A 61 -11.893 6.420 1.448 1.00 0.00 N ATOM 905 CA PRO A 61 -13.062 7.243 1.788 1.00 0.00 C ATOM 906 C PRO A 61 -14.310 6.389 2.005 1.00 0.00 C ATOM 907 O PRO A 61 -14.997 6.520 3.001 1.00 0.00 O ATOM 908 CB PRO A 61 -13.240 8.189 0.594 1.00 0.00 C ATOM 909 CG PRO A 61 -11.999 8.003 -0.333 1.00 0.00 C ATOM 910 CD PRO A 61 -11.175 6.832 0.232 1.00 0.00 C ATOM 0 HA PRO A 61 -12.914 7.784 2.723 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -14.160 7.960 0.056 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -13.317 9.223 0.931 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -12.312 7.794 -1.356 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.401 8.914 -0.362 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -11.108 6.013 -0.484 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.155 7.140 0.460 1.00 0.00 H new ATOM 918 N ASN A 62 -14.617 5.530 1.093 1.00 0.00 N ATOM 919 CA ASN A 62 -15.835 4.682 1.260 1.00 0.00 C ATOM 920 C ASN A 62 -15.702 3.382 0.462 1.00 0.00 C ATOM 921 O ASN A 62 -15.521 2.318 1.018 1.00 0.00 O ATOM 922 CB ASN A 62 -17.065 5.447 0.763 1.00 0.00 C ATOM 923 CG ASN A 62 -18.313 4.581 0.954 1.00 0.00 C ATOM 924 OD1 ASN A 62 -18.880 4.095 -0.004 1.00 0.00 O ATOM 925 ND2 ASN A 62 -18.765 4.364 2.159 1.00 0.00 N ATOM 0 H ASN A 62 -14.086 5.370 0.237 1.00 0.00 H new ATOM 0 HA ASN A 62 -15.945 4.441 2.317 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -17.171 6.383 1.311 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -16.946 5.706 -0.289 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -19.594 3.786 2.296 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -18.289 4.772 2.963 1.00 0.00 H new ATOM 932 N LYS A 63 -15.817 3.457 -0.835 1.00 0.00 N ATOM 933 CA LYS A 63 -15.727 2.220 -1.663 1.00 0.00 C ATOM 934 C LYS A 63 -16.846 1.267 -1.240 1.00 0.00 C ATOM 935 O LYS A 63 -17.610 1.556 -0.343 1.00 0.00 O ATOM 936 CB LYS A 63 -14.373 1.543 -1.449 1.00 0.00 C ATOM 937 CG LYS A 63 -13.255 2.576 -1.585 1.00 0.00 C ATOM 938 CD LYS A 63 -13.058 2.954 -3.063 1.00 0.00 C ATOM 939 CE LYS A 63 -12.954 1.689 -3.929 1.00 0.00 C ATOM 940 NZ LYS A 63 -11.961 0.745 -3.340 1.00 0.00 N ATOM 0 H LYS A 63 -15.969 4.320 -1.357 1.00 0.00 H new ATOM 0 HA LYS A 63 -15.829 2.477 -2.717 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -14.338 1.082 -0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -14.235 0.745 -2.178 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -13.499 3.465 -1.004 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -12.327 2.174 -1.178 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.892 3.568 -3.403 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.155 3.554 -3.174 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -13.929 1.206 -4.000 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.656 1.956 -4.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -11.898 -0.107 -3.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -11.029 1.205 -3.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -12.262 0.478 -2.381 1.00 0.00 H new ATOM 954 N SER A 64 -16.952 0.136 -1.873 1.00 0.00 N ATOM 955 CA SER A 64 -18.028 -0.820 -1.493 1.00 0.00 C ATOM 956 C SER A 64 -17.395 -2.139 -1.050 1.00 0.00 C ATOM 957 O SER A 64 -18.042 -3.166 -1.007 1.00 0.00 O ATOM 958 CB SER A 64 -18.943 -1.064 -2.694 1.00 0.00 C ATOM 959 OG SER A 64 -20.272 -1.298 -2.236 1.00 0.00 O ATOM 0 H SER A 64 -16.344 -0.169 -2.634 1.00 0.00 H new ATOM 0 HA SER A 64 -18.616 -0.405 -0.674 1.00 0.00 H new ATOM 0 HB2 SER A 64 -18.923 -0.203 -3.362 1.00 0.00 H new ATOM 0 HB3 SER A 64 -18.588 -1.920 -3.268 1.00 0.00 H new ATOM 0 HG SER A 64 -20.860 -1.453 -3.004 1.00 0.00 H new ATOM 965 N CYS A 65 -16.130 -2.120 -0.723 1.00 0.00 N ATOM 966 CA CYS A 65 -15.455 -3.373 -0.287 1.00 0.00 C ATOM 967 C CYS A 65 -15.623 -3.550 1.223 1.00 0.00 C ATOM 968 O CYS A 65 -15.049 -4.485 1.757 1.00 0.00 O ATOM 969 CB CYS A 65 -13.967 -3.294 -0.631 1.00 0.00 C ATOM 970 SG CYS A 65 -13.265 -4.961 -0.637 1.00 0.00 S ATOM 971 OXT CYS A 65 -16.324 -2.749 1.821 1.00 0.00 O ATOM 0 H CYS A 65 -15.537 -1.290 -0.740 1.00 0.00 H new ATOM 0 HA CYS A 65 -15.903 -4.224 -0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -13.832 -2.827 -1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -13.447 -2.671 0.096 1.00 0.00 H new TER 976 CYS A 65