USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 NoAdj-H: A 27 HIS HE2 : A 27 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 3 GLN : amide:sc= 0.302 K(o=0.38,f=-0.72) USER MOD Set 1.2: A 7 SER OG : rot -150:sc= 0.074 USER MOD Set 2.1: A 2 LYS NZ :NH3+ -124:sc= 0.547 (180deg=0) USER MOD Set 2.2: A 4 GLN : amide:sc= 1.24 K(o=1.8,f=-4.1!) USER MOD Single : A 1 GLY N :NH3+ -132:sc= 0.085 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN :FLIP amide:sc= -3.33! C(o=-5.6!,f=-3.3!) USER MOD Single : A 20 SER OG : rot -29:sc= 0.62 USER MOD Single : A 22 ASN : amide:sc=-0.000797 X(o=-0.0008,f=-0.0008) USER MOD Single : A 29 GLN : amide:sc= 0.14 X(o=0.14,f=-0.1) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.993 -16.687 5.196 1.00 0.00 N ATOM 2 CA GLY A 1 -18.265 -15.560 4.306 1.00 0.00 C ATOM 3 C GLY A 1 -17.090 -15.284 3.423 1.00 0.00 C ATOM 4 O GLY A 1 -16.273 -16.169 3.182 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.794 -17.350 5.171 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.129 -17.175 4.884 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.863 -16.339 6.167 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.141 -15.777 3.695 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.499 -14.673 4.896 1.00 0.00 H new ATOM 10 N LYS A 2 -16.991 -14.074 2.939 1.00 0.00 N ATOM 11 CA LYS A 2 -15.895 -13.660 2.092 1.00 0.00 C ATOM 12 C LYS A 2 -15.446 -12.276 2.536 1.00 0.00 C ATOM 13 O LYS A 2 -14.295 -12.087 2.931 1.00 0.00 O ATOM 14 CB LYS A 2 -16.349 -13.630 0.633 1.00 0.00 C ATOM 15 CG LYS A 2 -15.249 -13.298 -0.356 1.00 0.00 C ATOM 16 CD LYS A 2 -15.772 -13.236 -1.782 1.00 0.00 C ATOM 17 CE LYS A 2 -16.757 -12.095 -1.978 1.00 0.00 C ATOM 18 NZ LYS A 2 -17.246 -12.027 -3.364 1.00 0.00 N ATOM 0 H LYS A 2 -17.674 -13.338 3.121 1.00 0.00 H new ATOM 0 HA LYS A 2 -15.065 -14.362 2.176 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -16.771 -14.601 0.376 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -17.149 -12.897 0.529 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.799 -12.341 -0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.462 -14.049 -0.290 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -14.935 -13.115 -2.470 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.256 -14.180 -2.032 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -17.601 -12.223 -1.301 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -16.278 -11.152 -1.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -17.057 -11.081 -3.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.757 -12.742 -3.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -18.270 -12.210 -3.380 1.00 0.00 H new ATOM 32 N GLN A 3 -16.386 -11.335 2.480 1.00 0.00 N ATOM 33 CA GLN A 3 -16.240 -9.954 2.955 1.00 0.00 C ATOM 34 C GLN A 3 -15.437 -9.059 1.998 1.00 0.00 C ATOM 35 O GLN A 3 -14.245 -9.263 1.774 1.00 0.00 O ATOM 36 CB GLN A 3 -15.686 -9.893 4.393 1.00 0.00 C ATOM 37 CG GLN A 3 -15.610 -8.496 4.968 1.00 0.00 C ATOM 38 CD GLN A 3 -15.030 -8.465 6.364 1.00 0.00 C ATOM 39 OE1 GLN A 3 -15.168 -9.414 7.140 1.00 0.00 O ATOM 40 NE2 GLN A 3 -14.380 -7.393 6.688 1.00 0.00 N ATOM 0 H GLN A 3 -17.309 -11.518 2.087 1.00 0.00 H new ATOM 0 HA GLN A 3 -17.249 -9.542 2.973 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -16.314 -10.506 5.039 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -14.689 -10.334 4.406 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -15.002 -7.872 4.313 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -16.609 -8.061 4.985 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -14.288 -6.630 6.017 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -13.960 -7.312 7.614 1.00 0.00 H new ATOM 49 N GLN A 4 -16.130 -8.098 1.417 1.00 0.00 N ATOM 50 CA GLN A 4 -15.538 -7.086 0.558 1.00 0.00 C ATOM 51 C GLN A 4 -16.424 -5.849 0.618 1.00 0.00 C ATOM 52 O GLN A 4 -17.383 -5.837 1.391 1.00 0.00 O ATOM 53 CB GLN A 4 -15.389 -7.570 -0.896 1.00 0.00 C ATOM 54 CG GLN A 4 -16.689 -7.922 -1.586 1.00 0.00 C ATOM 55 CD GLN A 4 -16.498 -8.158 -3.059 1.00 0.00 C ATOM 56 OE1 GLN A 4 -16.251 -9.274 -3.499 1.00 0.00 O ATOM 57 NE2 GLN A 4 -16.580 -7.114 -3.834 1.00 0.00 N ATOM 0 H GLN A 4 -17.139 -7.996 1.530 1.00 0.00 H new ATOM 0 HA GLN A 4 -14.532 -6.862 0.912 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -14.887 -6.793 -1.473 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -14.740 -8.445 -0.908 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -17.113 -8.815 -1.127 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -17.408 -7.116 -1.438 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -16.787 -6.198 -3.436 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -16.437 -7.212 -4.839 1.00 0.00 H new ATOM 66 N GLU A 5 -16.100 -4.825 -0.164 1.00 0.00 N ATOM 67 CA GLU A 5 -16.861 -3.547 -0.261 1.00 0.00 C ATOM 68 C GLU A 5 -16.674 -2.667 0.964 1.00 0.00 C ATOM 69 O GLU A 5 -16.225 -1.541 0.846 1.00 0.00 O ATOM 70 CB GLU A 5 -18.344 -3.729 -0.616 1.00 0.00 C ATOM 71 CG GLU A 5 -18.571 -4.386 -1.967 1.00 0.00 C ATOM 72 CD GLU A 5 -17.799 -3.716 -3.080 1.00 0.00 C ATOM 73 OE1 GLU A 5 -18.193 -2.629 -3.532 1.00 0.00 O ATOM 74 OE2 GLU A 5 -16.764 -4.271 -3.519 1.00 0.00 O ATOM 0 H GLU A 5 -15.281 -4.844 -0.772 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.421 -3.021 -1.109 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -18.822 -4.331 0.156 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -18.833 -2.755 -0.609 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -18.280 -5.435 -1.909 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -19.635 -4.363 -2.203 1.00 0.00 H new ATOM 81 N SER A 6 -17.015 -3.179 2.131 1.00 0.00 N ATOM 82 CA SER A 6 -16.702 -2.491 3.362 1.00 0.00 C ATOM 83 C SER A 6 -15.185 -2.552 3.506 1.00 0.00 C ATOM 84 O SER A 6 -14.525 -1.617 3.966 1.00 0.00 O ATOM 85 CB SER A 6 -17.396 -3.177 4.556 1.00 0.00 C ATOM 86 OG SER A 6 -17.141 -2.502 5.782 1.00 0.00 O ATOM 0 H SER A 6 -17.506 -4.065 2.249 1.00 0.00 H new ATOM 0 HA SER A 6 -17.054 -1.460 3.344 1.00 0.00 H new ATOM 0 HB2 SER A 6 -18.471 -3.212 4.379 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.051 -4.208 4.632 1.00 0.00 H new ATOM 0 HG SER A 6 -17.599 -2.967 6.513 1.00 0.00 H new ATOM 92 N SER A 7 -14.648 -3.655 3.049 1.00 0.00 N ATOM 93 CA SER A 7 -13.257 -3.863 3.015 1.00 0.00 C ATOM 94 C SER A 7 -12.697 -3.273 1.722 1.00 0.00 C ATOM 95 O SER A 7 -12.596 -3.946 0.708 1.00 0.00 O ATOM 96 CB SER A 7 -12.984 -5.352 3.109 1.00 0.00 C ATOM 97 OG SER A 7 -13.651 -5.876 4.247 1.00 0.00 O ATOM 0 H SER A 7 -15.193 -4.438 2.687 1.00 0.00 H new ATOM 0 HA SER A 7 -12.769 -3.369 3.855 1.00 0.00 H new ATOM 0 HB2 SER A 7 -13.329 -5.855 2.206 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.912 -5.534 3.185 1.00 0.00 H new ATOM 0 HG SER A 7 -13.147 -6.639 4.599 1.00 0.00 H new ATOM 103 N GLN A 8 -12.440 -1.980 1.756 1.00 0.00 N ATOM 104 CA GLN A 8 -11.846 -1.270 0.625 1.00 0.00 C ATOM 105 C GLN A 8 -10.360 -1.192 0.776 1.00 0.00 C ATOM 106 O GLN A 8 -9.687 -0.386 0.129 1.00 0.00 O ATOM 107 CB GLN A 8 -12.441 0.119 0.464 1.00 0.00 C ATOM 108 CG GLN A 8 -13.821 0.099 -0.167 1.00 0.00 C ATOM 109 CD GLN A 8 -14.459 1.462 -0.319 1.00 0.00 C ATOM 110 OE1 GLN A 8 -14.220 2.381 0.478 1.00 0.00 O ATOM 111 NE2 GLN A 8 -15.281 1.609 -1.316 1.00 0.00 N ATOM 0 H GLN A 8 -12.634 -1.388 2.563 1.00 0.00 H new ATOM 0 HA GLN A 8 -12.076 -1.835 -0.279 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -12.500 0.599 1.441 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -11.775 0.726 -0.150 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.751 -0.367 -1.150 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -14.475 -0.529 0.438 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -15.454 0.831 -1.953 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -15.752 2.502 -1.461 1.00 0.00 H new ATOM 120 N TYR A 9 -9.851 -2.040 1.610 1.00 0.00 N ATOM 121 CA TYR A 9 -8.458 -2.124 1.836 1.00 0.00 C ATOM 122 C TYR A 9 -7.965 -3.303 1.035 1.00 0.00 C ATOM 123 O TYR A 9 -8.611 -4.361 1.009 1.00 0.00 O ATOM 124 CB TYR A 9 -8.150 -2.347 3.311 1.00 0.00 C ATOM 125 CG TYR A 9 -8.858 -1.419 4.281 1.00 0.00 C ATOM 126 CD1 TYR A 9 -8.310 -0.200 4.641 1.00 0.00 C ATOM 127 CD2 TYR A 9 -10.072 -1.784 4.854 1.00 0.00 C ATOM 128 CE1 TYR A 9 -8.944 0.626 5.548 1.00 0.00 C ATOM 129 CE2 TYR A 9 -10.712 -0.963 5.754 1.00 0.00 C ATOM 130 CZ TYR A 9 -10.146 0.240 6.098 1.00 0.00 C ATOM 131 OH TYR A 9 -10.779 1.059 7.007 1.00 0.00 O ATOM 0 H TYR A 9 -10.405 -2.699 2.157 1.00 0.00 H new ATOM 0 HA TYR A 9 -7.970 -1.195 1.539 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -8.409 -3.375 3.566 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -7.075 -2.244 3.458 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -7.372 0.110 4.206 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -10.521 -2.730 4.587 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -8.499 1.570 5.825 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -11.655 -1.263 6.188 1.00 0.00 H new ATOM 0 HH TYR A 9 -11.616 0.640 7.297 1.00 0.00 H new ATOM 141 N ILE A 10 -6.874 -3.132 0.390 1.00 0.00 N ATOM 142 CA ILE A 10 -6.338 -4.122 -0.443 1.00 0.00 C ATOM 143 C ILE A 10 -5.040 -4.621 0.188 1.00 0.00 C ATOM 144 O ILE A 10 -4.404 -3.905 0.989 1.00 0.00 O ATOM 145 CB ILE A 10 -6.095 -3.548 -1.881 1.00 0.00 C ATOM 146 CG1 ILE A 10 -5.984 -4.658 -2.907 1.00 0.00 C ATOM 147 CG2 ILE A 10 -4.881 -2.637 -1.946 1.00 0.00 C ATOM 148 CD1 ILE A 10 -7.275 -5.415 -3.064 1.00 0.00 C ATOM 0 H ILE A 10 -6.320 -2.277 0.432 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.033 -4.956 -0.544 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.968 -2.941 -2.122 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.693 -4.235 -3.868 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.194 -5.348 -2.610 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.758 -2.267 -2.964 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.021 -1.795 -1.268 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.992 -3.195 -1.653 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.148 -6.200 -3.809 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.553 -5.862 -2.110 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.060 -4.732 -3.387 1.00 0.00 H new ATOM 160 N HIS A 11 -4.672 -5.825 -0.123 1.00 0.00 N ATOM 161 CA HIS A 11 -3.468 -6.396 0.397 1.00 0.00 C ATOM 162 C HIS A 11 -2.259 -5.826 -0.326 1.00 0.00 C ATOM 163 O HIS A 11 -2.105 -6.011 -1.528 1.00 0.00 O ATOM 164 CB HIS A 11 -3.509 -7.935 0.273 1.00 0.00 C ATOM 165 CG HIS A 11 -2.264 -8.651 0.739 1.00 0.00 C ATOM 166 ND1 HIS A 11 -2.035 -9.008 2.048 1.00 0.00 N ATOM 167 CD2 HIS A 11 -1.193 -9.100 0.044 1.00 0.00 C ATOM 168 CE1 HIS A 11 -0.881 -9.643 2.131 1.00 0.00 C ATOM 169 NE2 HIS A 11 -0.354 -9.711 0.931 1.00 0.00 N ATOM 0 H HIS A 11 -5.197 -6.440 -0.744 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.385 -6.141 1.453 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.359 -8.307 0.846 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.689 -8.195 -0.770 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.031 -8.994 -1.019 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.444 -10.040 3.035 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.537 -10.149 0.699 1.00 0.00 H new ATOM 178 N CYS A 12 -1.437 -5.114 0.393 1.00 0.00 N ATOM 179 CA CYS A 12 -0.201 -4.657 -0.120 1.00 0.00 C ATOM 180 C CYS A 12 0.706 -5.829 -0.029 1.00 0.00 C ATOM 181 O CYS A 12 0.792 -6.449 1.016 1.00 0.00 O ATOM 182 CB CYS A 12 0.377 -3.530 0.753 1.00 0.00 C ATOM 183 SG CYS A 12 1.980 -2.854 0.149 1.00 0.00 S ATOM 0 H CYS A 12 -1.619 -4.839 1.358 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.316 -4.269 -1.132 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.349 -2.719 0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.513 -3.905 1.768 1.00 0.00 H new ATOM 188 N GLU A 13 1.357 -6.147 -1.070 1.00 0.00 N ATOM 189 CA GLU A 13 2.268 -7.271 -1.062 1.00 0.00 C ATOM 190 C GLU A 13 3.632 -6.746 -0.735 1.00 0.00 C ATOM 191 O GLU A 13 4.545 -7.476 -0.391 1.00 0.00 O ATOM 192 CB GLU A 13 2.297 -8.016 -2.419 1.00 0.00 C ATOM 193 CG GLU A 13 2.851 -7.227 -3.612 1.00 0.00 C ATOM 194 CD GLU A 13 1.967 -6.092 -4.050 1.00 0.00 C ATOM 195 OE1 GLU A 13 2.039 -4.994 -3.456 1.00 0.00 O ATOM 196 OE2 GLU A 13 1.182 -6.276 -4.991 1.00 0.00 O ATOM 0 H GLU A 13 1.293 -5.655 -1.961 1.00 0.00 H new ATOM 0 HA GLU A 13 1.932 -7.994 -0.319 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.893 -8.921 -2.300 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.282 -8.332 -2.659 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.832 -6.831 -3.350 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.995 -7.908 -4.451 1.00 0.00 H new ATOM 203 N ASN A 14 3.732 -5.455 -0.806 1.00 0.00 N ATOM 204 CA ASN A 14 4.973 -4.775 -0.621 1.00 0.00 C ATOM 205 C ASN A 14 5.403 -4.710 0.833 1.00 0.00 C ATOM 206 O ASN A 14 6.584 -4.858 1.136 1.00 0.00 O ATOM 207 CB ASN A 14 4.995 -3.450 -1.398 1.00 0.00 C ATOM 208 CG ASN A 14 5.430 -3.709 -2.839 1.00 0.00 C ATOM 209 OD1 ASN A 14 4.788 -3.091 -3.784 1.00 0.00 O flip ATOM 210 ND2 ASN A 14 6.300 -4.546 -3.092 1.00 0.00 N flip ATOM 0 H ASN A 14 2.943 -4.837 -0.997 1.00 0.00 H new ATOM 0 HA ASN A 14 5.768 -5.371 -1.069 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.006 -2.991 -1.383 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.679 -2.748 -0.921 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.790 -5.018 -2.332 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.529 -4.766 -4.061 1.00 0.00 H new ATOM 217 N CYS A 15 4.460 -4.532 1.737 1.00 0.00 N ATOM 218 CA CYS A 15 4.768 -4.660 3.161 1.00 0.00 C ATOM 219 C CYS A 15 3.861 -5.696 3.816 1.00 0.00 C ATOM 220 O CYS A 15 3.973 -5.964 5.010 1.00 0.00 O ATOM 221 CB CYS A 15 4.674 -3.321 3.903 1.00 0.00 C ATOM 222 SG CYS A 15 3.064 -2.500 3.779 1.00 0.00 S ATOM 0 H CYS A 15 3.489 -4.302 1.524 1.00 0.00 H new ATOM 0 HA CYS A 15 5.803 -4.996 3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.902 -3.488 4.956 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.440 -2.650 3.513 1.00 0.00 H new ATOM 227 N GLY A 16 2.973 -6.292 3.019 1.00 0.00 N ATOM 228 CA GLY A 16 2.027 -7.263 3.546 1.00 0.00 C ATOM 229 C GLY A 16 1.027 -6.627 4.480 1.00 0.00 C ATOM 230 O GLY A 16 0.681 -7.183 5.526 1.00 0.00 O ATOM 0 H GLY A 16 2.893 -6.119 2.017 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.499 -7.740 2.720 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.569 -8.048 4.074 1.00 0.00 H new ATOM 234 N ARG A 17 0.569 -5.472 4.111 1.00 0.00 N ATOM 235 CA ARG A 17 -0.306 -4.698 4.958 1.00 0.00 C ATOM 236 C ARG A 17 -1.633 -4.444 4.245 1.00 0.00 C ATOM 237 O ARG A 17 -1.675 -4.435 3.016 1.00 0.00 O ATOM 238 CB ARG A 17 0.437 -3.428 5.375 1.00 0.00 C ATOM 239 CG ARG A 17 -0.291 -2.465 6.269 1.00 0.00 C ATOM 240 CD ARG A 17 0.632 -1.312 6.624 1.00 0.00 C ATOM 241 NE ARG A 17 0.012 -0.325 7.502 1.00 0.00 N ATOM 242 CZ ARG A 17 0.641 0.749 7.997 1.00 0.00 C ATOM 243 NH1 ARG A 17 1.930 0.959 7.733 1.00 0.00 N ATOM 244 NH2 ARG A 17 -0.019 1.599 8.767 1.00 0.00 N ATOM 0 H ARG A 17 0.786 -5.033 3.216 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.567 -5.235 5.870 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.357 -3.725 5.878 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.727 -2.894 4.470 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.184 -2.090 5.768 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.623 -2.972 7.175 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.526 -1.707 7.107 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.956 -0.820 5.707 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.966 -0.462 7.756 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.445 0.299 7.150 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.402 1.779 8.114 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.003 1.435 8.981 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.456 2.418 9.146 1.00 0.00 H new ATOM 258 N ASP A 18 -2.684 -4.252 5.000 1.00 0.00 N ATOM 259 CA ASP A 18 -4.032 -4.103 4.471 1.00 0.00 C ATOM 260 C ASP A 18 -4.363 -2.630 4.424 1.00 0.00 C ATOM 261 O ASP A 18 -4.686 -2.017 5.441 1.00 0.00 O ATOM 262 CB ASP A 18 -4.974 -4.791 5.422 1.00 0.00 C ATOM 263 CG ASP A 18 -6.377 -4.974 4.901 1.00 0.00 C ATOM 264 OD1 ASP A 18 -6.560 -5.730 3.933 1.00 0.00 O ATOM 265 OD2 ASP A 18 -7.335 -4.448 5.516 1.00 0.00 O ATOM 0 H ASP A 18 -2.635 -4.193 6.017 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.116 -4.533 3.473 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.564 -5.769 5.673 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.017 -4.217 6.347 1.00 0.00 H new ATOM 270 N VAL A 19 -4.229 -2.054 3.282 1.00 0.00 N ATOM 271 CA VAL A 19 -4.341 -0.607 3.139 1.00 0.00 C ATOM 272 C VAL A 19 -5.373 -0.257 2.090 1.00 0.00 C ATOM 273 O VAL A 19 -5.525 -0.986 1.131 1.00 0.00 O ATOM 274 CB VAL A 19 -2.953 -0.025 2.756 1.00 0.00 C ATOM 275 CG1 VAL A 19 -2.970 1.498 2.653 1.00 0.00 C ATOM 276 CG2 VAL A 19 -1.927 -0.487 3.770 1.00 0.00 C ATOM 0 H VAL A 19 -4.039 -2.551 2.412 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.665 -0.173 4.085 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.688 -0.396 1.766 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.976 1.856 2.383 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.685 1.803 1.889 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.260 1.924 3.613 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.949 -0.083 3.508 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.212 -0.135 4.762 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.881 -1.576 3.771 1.00 0.00 H new ATOM 286 N SER A 20 -6.069 0.858 2.290 1.00 0.00 N ATOM 287 CA SER A 20 -7.124 1.337 1.417 1.00 0.00 C ATOM 288 C SER A 20 -6.656 1.338 -0.040 1.00 0.00 C ATOM 289 O SER A 20 -5.662 1.977 -0.376 1.00 0.00 O ATOM 290 CB SER A 20 -7.456 2.745 1.868 1.00 0.00 C ATOM 291 OG SER A 20 -7.588 2.778 3.286 1.00 0.00 O ATOM 0 H SER A 20 -5.906 1.469 3.090 1.00 0.00 H new ATOM 0 HA SER A 20 -8.000 0.691 1.474 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.672 3.433 1.550 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.382 3.078 1.399 1.00 0.00 H new ATOM 0 HG SER A 20 -7.893 1.904 3.607 1.00 0.00 H new ATOM 297 N ALA A 21 -7.383 0.617 -0.883 1.00 0.00 N ATOM 298 CA ALA A 21 -7.050 0.420 -2.298 1.00 0.00 C ATOM 299 C ALA A 21 -6.878 1.732 -3.044 1.00 0.00 C ATOM 300 O ALA A 21 -6.085 1.827 -3.975 1.00 0.00 O ATOM 301 CB ALA A 21 -8.117 -0.429 -2.974 1.00 0.00 C ATOM 0 H ALA A 21 -8.240 0.140 -0.602 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.091 -0.098 -2.332 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.860 -0.569 -4.024 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.175 -1.400 -2.482 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.082 0.073 -2.901 1.00 0.00 H new ATOM 307 N ASN A 22 -7.593 2.744 -2.609 1.00 0.00 N ATOM 308 CA ASN A 22 -7.533 4.062 -3.253 1.00 0.00 C ATOM 309 C ASN A 22 -6.296 4.843 -2.795 1.00 0.00 C ATOM 310 O ASN A 22 -5.850 5.774 -3.453 1.00 0.00 O ATOM 311 CB ASN A 22 -8.819 4.857 -2.959 1.00 0.00 C ATOM 312 CG ASN A 22 -8.868 6.225 -3.648 1.00 0.00 C ATOM 313 OD1 ASN A 22 -9.278 6.335 -4.804 1.00 0.00 O ATOM 314 ND2 ASN A 22 -8.527 7.270 -2.935 1.00 0.00 N ATOM 0 H ASN A 22 -8.227 2.693 -1.812 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.453 3.914 -4.330 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.680 4.269 -3.277 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.910 4.999 -1.882 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -8.598 8.206 -3.335 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.191 7.148 -1.980 1.00 0.00 H new ATOM 321 N ARG A 23 -5.724 4.427 -1.696 1.00 0.00 N ATOM 322 CA ARG A 23 -4.579 5.106 -1.119 1.00 0.00 C ATOM 323 C ARG A 23 -3.313 4.302 -1.288 1.00 0.00 C ATOM 324 O ARG A 23 -2.239 4.729 -0.863 1.00 0.00 O ATOM 325 CB ARG A 23 -4.825 5.391 0.357 1.00 0.00 C ATOM 326 CG ARG A 23 -5.798 6.527 0.593 1.00 0.00 C ATOM 327 CD ARG A 23 -5.979 6.806 2.062 1.00 0.00 C ATOM 328 NE ARG A 23 -4.716 7.181 2.728 1.00 0.00 N ATOM 329 CZ ARG A 23 -4.592 7.512 4.025 1.00 0.00 C ATOM 330 NH1 ARG A 23 -5.663 7.581 4.808 1.00 0.00 N ATOM 331 NH2 ARG A 23 -3.392 7.793 4.524 1.00 0.00 N ATOM 0 H ARG A 23 -6.034 3.609 -1.171 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.449 6.048 -1.651 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.207 4.489 0.835 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.876 5.629 0.837 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.437 7.426 0.093 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.762 6.280 0.148 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.705 7.609 2.189 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.393 5.922 2.548 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.870 7.190 2.159 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.588 7.382 4.426 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.561 7.833 5.791 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.569 7.757 3.923 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.295 8.044 5.508 1.00 0.00 H new ATOM 345 N LEU A 24 -3.432 3.161 -1.951 1.00 0.00 N ATOM 346 CA LEU A 24 -2.324 2.228 -2.087 1.00 0.00 C ATOM 347 C LEU A 24 -1.198 2.855 -2.911 1.00 0.00 C ATOM 348 O LEU A 24 -0.048 2.650 -2.617 1.00 0.00 O ATOM 349 CB LEU A 24 -2.808 0.897 -2.707 1.00 0.00 C ATOM 350 CG LEU A 24 -2.001 -0.402 -2.382 1.00 0.00 C ATOM 351 CD1 LEU A 24 -0.575 -0.399 -2.930 1.00 0.00 C ATOM 352 CD2 LEU A 24 -1.999 -0.686 -0.885 1.00 0.00 C ATOM 0 H LEU A 24 -4.293 2.858 -2.407 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.928 2.005 -1.096 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.839 0.737 -2.391 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.822 1.019 -3.790 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.522 -1.207 -2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.081 -1.333 -2.663 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.602 -0.300 -4.015 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.023 0.438 -2.503 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.431 -1.595 -0.688 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.541 0.150 -0.357 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.024 -0.817 -0.538 1.00 0.00 H new ATOM 364 N ALA A 25 -1.560 3.643 -3.906 1.00 0.00 N ATOM 365 CA ALA A 25 -0.591 4.340 -4.767 1.00 0.00 C ATOM 366 C ALA A 25 0.430 5.165 -3.950 1.00 0.00 C ATOM 367 O ALA A 25 1.647 4.878 -3.971 1.00 0.00 O ATOM 368 CB ALA A 25 -1.315 5.231 -5.760 1.00 0.00 C ATOM 0 H ALA A 25 -2.533 3.826 -4.150 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.031 3.577 -5.308 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.586 5.740 -6.390 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.972 4.623 -6.383 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.908 5.970 -5.221 1.00 0.00 H new ATOM 374 N ALA A 26 -0.066 6.149 -3.200 1.00 0.00 N ATOM 375 CA ALA A 26 0.795 7.005 -2.381 1.00 0.00 C ATOM 376 C ALA A 26 1.423 6.191 -1.285 1.00 0.00 C ATOM 377 O ALA A 26 2.597 6.406 -0.912 1.00 0.00 O ATOM 378 CB ALA A 26 0.014 8.151 -1.799 1.00 0.00 C ATOM 0 H ALA A 26 -1.059 6.374 -3.142 1.00 0.00 H new ATOM 0 HA ALA A 26 1.579 7.419 -3.015 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.675 8.772 -1.195 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.410 8.749 -2.606 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.790 7.763 -1.174 1.00 0.00 H new ATOM 384 N HIS A 27 0.650 5.226 -0.791 1.00 0.00 N ATOM 385 CA HIS A 27 1.136 4.283 0.185 1.00 0.00 C ATOM 386 C HIS A 27 2.391 3.625 -0.338 1.00 0.00 C ATOM 387 O HIS A 27 3.383 3.616 0.330 1.00 0.00 O ATOM 388 CB HIS A 27 0.082 3.195 0.511 1.00 0.00 C ATOM 389 CG HIS A 27 0.643 2.055 1.302 1.00 0.00 C ATOM 390 ND1 HIS A 27 0.915 2.121 2.639 1.00 0.00 N ATOM 391 CD2 HIS A 27 1.138 0.894 0.874 1.00 0.00 C ATOM 392 CE1 HIS A 27 1.573 1.046 3.002 1.00 0.00 C ATOM 393 NE2 HIS A 27 1.738 0.278 1.921 1.00 0.00 N ATOM 0 H HIS A 27 -0.324 5.085 -1.061 1.00 0.00 H new ATOM 0 HA HIS A 27 1.347 4.830 1.104 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.739 3.647 1.068 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.337 2.813 -0.420 1.00 0.00 H new ATOM 0 HD1 HIS A 27 0.648 2.886 3.258 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.072 0.510 -0.133 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.920 0.821 4.000 1.00 0.00 H new ATOM 401 N LEU A 28 2.313 3.090 -1.544 1.00 0.00 N ATOM 402 CA LEU A 28 3.403 2.374 -2.157 1.00 0.00 C ATOM 403 C LEU A 28 4.564 3.267 -2.382 1.00 0.00 C ATOM 404 O LEU A 28 5.702 2.830 -2.267 1.00 0.00 O ATOM 405 CB LEU A 28 2.993 1.749 -3.470 1.00 0.00 C ATOM 406 CG LEU A 28 3.256 0.256 -3.621 1.00 0.00 C ATOM 407 CD1 LEU A 28 4.725 0.049 -3.792 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.766 -0.517 -2.396 1.00 0.00 C ATOM 0 H LEU A 28 1.478 3.145 -2.127 1.00 0.00 H new ATOM 0 HA LEU A 28 3.686 1.579 -1.467 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.927 1.924 -3.614 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.513 2.270 -4.274 1.00 0.00 H new ATOM 0 HG LEU A 28 2.713 -0.116 -4.490 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.932 -1.016 -3.902 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.066 0.579 -4.682 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.251 0.433 -2.918 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.967 -1.580 -2.532 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.287 -0.160 -1.508 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.694 -0.363 -2.274 1.00 0.00 H new ATOM 420 N GLN A 29 4.286 4.524 -2.692 1.00 0.00 N ATOM 421 CA GLN A 29 5.358 5.467 -2.886 1.00 0.00 C ATOM 422 C GLN A 29 6.168 5.564 -1.610 1.00 0.00 C ATOM 423 O GLN A 29 7.363 5.428 -1.634 1.00 0.00 O ATOM 424 CB GLN A 29 4.867 6.856 -3.314 1.00 0.00 C ATOM 425 CG GLN A 29 4.002 6.881 -4.571 1.00 0.00 C ATOM 426 CD GLN A 29 4.548 6.040 -5.705 1.00 0.00 C ATOM 427 OE1 GLN A 29 5.359 6.503 -6.513 1.00 0.00 O ATOM 428 NE2 GLN A 29 4.054 4.838 -5.823 1.00 0.00 N ATOM 0 H GLN A 29 3.346 4.902 -2.811 1.00 0.00 H new ATOM 0 HA GLN A 29 5.978 5.098 -3.703 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.298 7.292 -2.492 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.734 7.496 -3.476 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.001 6.529 -4.319 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.901 7.912 -4.911 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.386 4.491 -5.135 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.336 4.245 -6.604 1.00 0.00 H new ATOM 437 N ARG A 30 5.484 5.687 -0.487 1.00 0.00 N ATOM 438 CA ARG A 30 6.145 5.789 0.802 1.00 0.00 C ATOM 439 C ARG A 30 6.690 4.418 1.235 1.00 0.00 C ATOM 440 O ARG A 30 7.810 4.312 1.734 1.00 0.00 O ATOM 441 CB ARG A 30 5.157 6.351 1.812 1.00 0.00 C ATOM 442 CG ARG A 30 5.712 6.547 3.201 1.00 0.00 C ATOM 443 CD ARG A 30 4.736 7.322 4.050 1.00 0.00 C ATOM 444 NE ARG A 30 3.438 6.655 4.185 1.00 0.00 N ATOM 445 CZ ARG A 30 2.299 7.281 4.514 1.00 0.00 C ATOM 446 NH1 ARG A 30 2.297 8.582 4.753 1.00 0.00 N ATOM 447 NH2 ARG A 30 1.173 6.590 4.615 1.00 0.00 N ATOM 0 H ARG A 30 4.466 5.719 -0.442 1.00 0.00 H new ATOM 0 HA ARG A 30 6.999 6.463 0.736 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.789 7.309 1.445 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.299 5.682 1.870 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.914 5.579 3.659 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.662 7.079 3.149 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.165 7.473 5.040 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.587 8.309 3.613 1.00 0.00 H new ATOM 0 HE ARG A 30 3.399 5.650 4.018 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.165 9.114 4.687 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.428 9.053 5.003 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.174 5.585 4.443 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.305 7.063 4.865 1.00 0.00 H new ATOM 461 N CYS A 31 5.889 3.395 1.012 1.00 0.00 N ATOM 462 CA CYS A 31 6.210 1.988 1.293 1.00 0.00 C ATOM 463 C CYS A 31 7.551 1.611 0.657 1.00 0.00 C ATOM 464 O CYS A 31 8.470 1.168 1.338 1.00 0.00 O ATOM 465 CB CYS A 31 5.084 1.082 0.713 1.00 0.00 C ATOM 466 SG CYS A 31 5.111 -0.719 1.118 1.00 0.00 S ATOM 0 H CYS A 31 4.957 3.514 0.615 1.00 0.00 H new ATOM 0 HA CYS A 31 6.282 1.846 2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.128 1.484 1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.106 1.179 -0.372 1.00 0.00 H new ATOM 471 N LEU A 32 7.674 1.852 -0.641 1.00 0.00 N ATOM 472 CA LEU A 32 8.856 1.477 -1.374 1.00 0.00 C ATOM 473 C LEU A 32 9.984 2.511 -1.345 1.00 0.00 C ATOM 474 O LEU A 32 11.153 2.141 -1.471 1.00 0.00 O ATOM 475 CB LEU A 32 8.532 0.971 -2.794 1.00 0.00 C ATOM 476 CG LEU A 32 8.086 -0.502 -2.891 1.00 0.00 C ATOM 477 CD1 LEU A 32 7.939 -0.915 -4.337 1.00 0.00 C ATOM 478 CD2 LEU A 32 9.067 -1.437 -2.179 1.00 0.00 C ATOM 0 H LEU A 32 6.958 2.310 -1.204 1.00 0.00 H new ATOM 0 HA LEU A 32 9.266 0.629 -0.825 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.745 1.598 -3.213 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.415 1.107 -3.419 1.00 0.00 H new ATOM 0 HG LEU A 32 7.120 -0.584 -2.393 1.00 0.00 H new ATOM 0 HD11 LEU A 32 7.624 -1.957 -4.387 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.192 -0.286 -4.821 1.00 0.00 H new ATOM 0 HD13 LEU A 32 8.895 -0.800 -4.847 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.719 -2.466 -2.269 1.00 0.00 H new ATOM 0 HD22 LEU A 32 10.053 -1.346 -2.635 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.129 -1.166 -1.125 1.00 0.00 H new ATOM 490 N SER A 33 9.660 3.782 -1.150 1.00 0.00 N ATOM 491 CA SER A 33 10.698 4.812 -1.023 1.00 0.00 C ATOM 492 C SER A 33 11.459 4.607 0.285 1.00 0.00 C ATOM 493 O SER A 33 12.649 4.902 0.384 1.00 0.00 O ATOM 494 CB SER A 33 10.077 6.227 -1.075 1.00 0.00 C ATOM 495 OG SER A 33 11.042 7.278 -0.993 1.00 0.00 O ATOM 0 H SER A 33 8.703 4.128 -1.076 1.00 0.00 H new ATOM 0 HA SER A 33 11.391 4.722 -1.859 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.514 6.334 -2.002 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.366 6.333 -0.256 1.00 0.00 H new ATOM 0 HG SER A 33 10.586 8.145 -1.033 1.00 0.00 H new ATOM 501 N ARG A 34 10.770 4.094 1.284 1.00 0.00 N ATOM 502 CA ARG A 34 11.388 3.851 2.562 1.00 0.00 C ATOM 503 C ARG A 34 11.761 2.381 2.710 1.00 0.00 C ATOM 504 O ARG A 34 12.394 1.984 3.684 1.00 0.00 O ATOM 505 CB ARG A 34 10.469 4.275 3.696 1.00 0.00 C ATOM 506 CG ARG A 34 10.084 5.743 3.675 1.00 0.00 C ATOM 507 CD ARG A 34 9.273 6.092 4.900 1.00 0.00 C ATOM 508 NE ARG A 34 10.063 5.894 6.132 1.00 0.00 N ATOM 509 CZ ARG A 34 9.608 5.374 7.282 1.00 0.00 C ATOM 510 NH1 ARG A 34 8.326 5.057 7.420 1.00 0.00 N ATOM 511 NH2 ARG A 34 10.445 5.185 8.292 1.00 0.00 N ATOM 0 H ARG A 34 9.784 3.839 1.231 1.00 0.00 H new ATOM 0 HA ARG A 34 12.299 4.448 2.613 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.561 3.673 3.656 1.00 0.00 H new ATOM 0 HB3 ARG A 34 10.957 4.053 4.645 1.00 0.00 H new ATOM 0 HG2 ARG A 34 10.981 6.360 3.637 1.00 0.00 H new ATOM 0 HG3 ARG A 34 9.508 5.962 2.776 1.00 0.00 H new ATOM 0 HD2 ARG A 34 8.943 7.129 4.838 1.00 0.00 H new ATOM 0 HD3 ARG A 34 8.376 5.473 4.935 1.00 0.00 H new ATOM 0 HE ARG A 34 11.042 6.178 6.106 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.677 5.208 6.648 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.990 4.662 8.298 1.00 0.00 H new ATOM 0 HH21 ARG A 34 11.429 5.435 8.192 1.00 0.00 H new ATOM 0 HH22 ARG A 34 10.105 4.790 9.169 1.00 0.00 H new ATOM 525 N GLY A 35 11.387 1.586 1.740 1.00 0.00 N ATOM 526 CA GLY A 35 11.678 0.173 1.775 1.00 0.00 C ATOM 527 C GLY A 35 12.973 -0.119 1.077 1.00 0.00 C ATOM 528 O GLY A 35 13.019 -0.887 0.116 1.00 0.00 O ATOM 0 H GLY A 35 10.878 1.894 0.912 1.00 0.00 H new ATOM 0 HA2 GLY A 35 11.732 -0.167 2.809 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.869 -0.382 1.299 1.00 0.00 H new ATOM 532 N ALA A 36 14.018 0.502 1.550 1.00 0.00 N ATOM 533 CA ALA A 36 15.312 0.375 0.956 1.00 0.00 C ATOM 534 C ALA A 36 16.017 -0.878 1.451 1.00 0.00 C ATOM 535 O ALA A 36 16.275 -1.029 2.644 1.00 0.00 O ATOM 536 CB ALA A 36 16.146 1.612 1.240 1.00 0.00 C ATOM 0 H ALA A 36 13.991 1.114 2.365 1.00 0.00 H new ATOM 0 HA ALA A 36 15.187 0.283 -0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 36 17.129 1.501 0.782 1.00 0.00 H new ATOM 0 HB2 ALA A 36 15.649 2.489 0.825 1.00 0.00 H new ATOM 0 HB3 ALA A 36 16.260 1.735 2.317 1.00 0.00 H new ATOM 542 N ARG A 37 16.309 -1.770 0.542 1.00 0.00 N ATOM 543 CA ARG A 37 17.014 -2.998 0.865 1.00 0.00 C ATOM 544 C ARG A 37 18.508 -2.734 0.985 1.00 0.00 C ATOM 545 O ARG A 37 19.164 -3.255 1.901 1.00 0.00 O ATOM 546 CB ARG A 37 16.720 -4.101 -0.170 1.00 0.00 C ATOM 547 CG ARG A 37 16.981 -3.706 -1.625 1.00 0.00 C ATOM 548 CD ARG A 37 16.650 -4.831 -2.583 1.00 0.00 C ATOM 549 NE ARG A 37 15.266 -5.287 -2.423 1.00 0.00 N ATOM 550 CZ ARG A 37 14.551 -5.954 -3.325 1.00 0.00 C ATOM 551 NH1 ARG A 37 15.027 -6.168 -4.543 1.00 0.00 N ATOM 552 NH2 ARG A 37 13.355 -6.405 -2.994 1.00 0.00 N ATOM 0 H ARG A 37 16.068 -1.673 -0.444 1.00 0.00 H new ATOM 0 HA ARG A 37 16.653 -3.356 1.829 1.00 0.00 H new ATOM 0 HB2 ARG A 37 17.327 -4.974 0.069 1.00 0.00 H new ATOM 0 HB3 ARG A 37 15.677 -4.402 -0.072 1.00 0.00 H new ATOM 0 HG2 ARG A 37 16.385 -2.828 -1.876 1.00 0.00 H new ATOM 0 HG3 ARG A 37 18.027 -3.425 -1.743 1.00 0.00 H new ATOM 0 HD2 ARG A 37 16.807 -4.495 -3.608 1.00 0.00 H new ATOM 0 HD3 ARG A 37 17.330 -5.666 -2.414 1.00 0.00 H new ATOM 0 HE ARG A 37 14.808 -5.073 -1.537 1.00 0.00 H new ATOM 0 HH11 ARG A 37 15.951 -5.820 -4.798 1.00 0.00 H new ATOM 0 HH12 ARG A 37 14.469 -6.681 -5.226 1.00 0.00 H new ATOM 0 HH21 ARG A 37 12.990 -6.240 -2.056 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.797 -6.918 -3.676 1.00 0.00 H new ATOM 566 N ARG A 38 19.002 -1.862 0.099 1.00 0.00 N ATOM 567 CA ARG A 38 20.408 -1.450 0.019 1.00 0.00 C ATOM 568 C ARG A 38 21.296 -2.620 -0.393 1.00 0.00 C ATOM 569 O ARG A 38 21.828 -3.338 0.476 1.00 0.00 O ATOM 570 CB ARG A 38 20.898 -0.790 1.331 1.00 0.00 C ATOM 571 CG ARG A 38 20.019 0.370 1.803 1.00 0.00 C ATOM 572 CD ARG A 38 19.927 1.481 0.765 1.00 0.00 C ATOM 573 NE ARG A 38 21.199 2.170 0.568 1.00 0.00 N ATOM 574 CZ ARG A 38 21.475 2.996 -0.444 1.00 0.00 C ATOM 575 NH1 ARG A 38 20.628 3.121 -1.473 1.00 0.00 N ATOM 576 NH2 ARG A 38 22.610 3.677 -0.439 1.00 0.00 N ATOM 577 OXT ARG A 38 21.441 -2.850 -1.612 1.00 0.00 O ATOM 0 H ARG A 38 18.417 -1.410 -0.603 1.00 0.00 H new ATOM 0 HA ARG A 38 20.481 -0.687 -0.756 1.00 0.00 H new ATOM 0 HB2 ARG A 38 20.937 -1.546 2.115 1.00 0.00 H new ATOM 0 HB3 ARG A 38 21.916 -0.427 1.187 1.00 0.00 H new ATOM 0 HG2 ARG A 38 19.019 -0.001 2.025 1.00 0.00 H new ATOM 0 HG3 ARG A 38 20.422 0.775 2.731 1.00 0.00 H new ATOM 0 HD2 ARG A 38 19.595 1.060 -0.184 1.00 0.00 H new ATOM 0 HD3 ARG A 38 19.171 2.202 1.076 1.00 0.00 H new ATOM 0 HE ARG A 38 21.934 2.008 1.257 1.00 0.00 H new ATOM 0 HH11 ARG A 38 19.762 2.582 -1.489 1.00 0.00 H new ATOM 0 HH12 ARG A 38 20.849 3.755 -2.241 1.00 0.00 H new ATOM 0 HH21 ARG A 38 23.266 3.569 0.334 1.00 0.00 H new ATOM 0 HH22 ARG A 38 22.828 4.310 -1.208 1.00 0.00 H new TER 591 ARG A 38 HETATM 592 ZN ZN A 101 2.930 -1.409 1.748 1.00 0.00 ZN