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 Single : A 1 GLY N :NH3+ -137:sc= 0.00125 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.374 X(o=-0.37,f=-0.22) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -0.0508 X(o=-0.051,f=-0.051) USER MOD Single : A 14 ASN :FLIP amide:sc= -1.71! C(o=-2.7!,f=-1.7!) USER MOD Single : A 20 SER OG : rot 180:sc= -0.0646 USER MOD Single : A 22 ASN : amide:sc= -0.133 K(o=-0.13,f=-0.84!) USER MOD Single : A 29 GLN : amide:sc= -0.0736 X(o=-0.074,f=-0.074) USER MOD Single : A 33 SER OG : rot 96:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -26.902 10.237 2.012 1.00 0.00 N ATOM 2 CA GLY A 1 -25.861 10.050 3.004 1.00 0.00 C ATOM 3 C GLY A 1 -24.639 9.467 2.369 1.00 0.00 C ATOM 4 O GLY A 1 -24.145 9.991 1.359 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.357 11.161 2.156 1.00 0.00 H new ATOM 0 H2 GLY A 1 -26.485 10.201 1.060 1.00 0.00 H new ATOM 0 H3 GLY A 1 -27.612 9.483 2.108 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.617 11.005 3.470 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -26.218 9.391 3.796 1.00 0.00 H new ATOM 10 N LYS A 2 -24.179 8.369 2.907 1.00 0.00 N ATOM 11 CA LYS A 2 -23.013 7.701 2.398 1.00 0.00 C ATOM 12 C LYS A 2 -23.399 6.798 1.247 1.00 0.00 C ATOM 13 O LYS A 2 -23.940 5.705 1.452 1.00 0.00 O ATOM 14 CB LYS A 2 -22.324 6.891 3.502 1.00 0.00 C ATOM 15 CG LYS A 2 -21.833 7.733 4.673 1.00 0.00 C ATOM 16 CD LYS A 2 -21.232 6.878 5.789 1.00 0.00 C ATOM 17 CE LYS A 2 -22.259 5.920 6.390 1.00 0.00 C ATOM 18 NZ LYS A 2 -21.729 5.191 7.560 1.00 0.00 N ATOM 0 H LYS A 2 -24.605 7.912 3.713 1.00 0.00 H new ATOM 0 HA LYS A 2 -22.310 8.453 2.041 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -23.020 6.139 3.875 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -21.477 6.356 3.072 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -21.085 8.443 4.319 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -22.663 8.316 5.072 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -20.390 6.308 5.396 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -20.839 7.527 6.572 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -23.146 6.481 6.685 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -22.573 5.204 5.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -22.461 4.554 7.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -20.898 4.634 7.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -21.454 5.871 8.297 1.00 0.00 H new ATOM 32 N GLN A 3 -23.175 7.278 0.043 1.00 0.00 N ATOM 33 CA GLN A 3 -23.440 6.502 -1.162 1.00 0.00 C ATOM 34 C GLN A 3 -22.386 5.429 -1.230 1.00 0.00 C ATOM 35 O GLN A 3 -22.638 4.278 -1.594 1.00 0.00 O ATOM 36 CB GLN A 3 -23.305 7.389 -2.401 1.00 0.00 C ATOM 37 CG GLN A 3 -24.138 8.647 -2.363 1.00 0.00 C ATOM 38 CD GLN A 3 -23.884 9.540 -3.554 1.00 0.00 C ATOM 39 OE1 GLN A 3 -24.551 9.431 -4.583 1.00 0.00 O ATOM 40 NE2 GLN A 3 -22.922 10.423 -3.433 1.00 0.00 N ATOM 0 H GLN A 3 -22.806 8.212 -0.134 1.00 0.00 H new ATOM 0 HA GLN A 3 -24.447 6.087 -1.133 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -22.258 7.665 -2.522 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -23.585 6.809 -3.280 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -25.194 8.380 -2.331 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -23.920 9.196 -1.447 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -22.391 10.483 -2.564 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -22.705 11.050 -4.208 1.00 0.00 H new ATOM 49 N GLN A 4 -21.212 5.835 -0.852 1.00 0.00 N ATOM 50 CA GLN A 4 -20.076 5.005 -0.801 1.00 0.00 C ATOM 51 C GLN A 4 -19.476 5.181 0.576 1.00 0.00 C ATOM 52 O GLN A 4 -19.237 6.305 1.014 1.00 0.00 O ATOM 53 CB GLN A 4 -19.097 5.428 -1.889 1.00 0.00 C ATOM 54 CG GLN A 4 -17.855 4.570 -1.993 1.00 0.00 C ATOM 55 CD GLN A 4 -16.921 5.021 -3.095 1.00 0.00 C ATOM 56 OE1 GLN A 4 -17.463 5.566 -4.150 1.00 0.00 O flip ATOM 57 NE2 GLN A 4 -15.709 4.862 -2.994 1.00 0.00 N flip ATOM 0 H GLN A 4 -21.026 6.795 -0.562 1.00 0.00 H new ATOM 0 HA GLN A 4 -20.324 3.957 -0.972 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -19.613 5.413 -2.849 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -18.795 6.459 -1.706 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -17.324 4.591 -1.041 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.148 3.535 -2.172 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -15.319 4.432 -2.155 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -15.091 5.159 -3.749 1.00 0.00 H new ATOM 66 N GLU A 5 -19.252 4.091 1.260 1.00 0.00 N ATOM 67 CA GLU A 5 -18.751 4.108 2.632 1.00 0.00 C ATOM 68 C GLU A 5 -17.229 4.174 2.655 1.00 0.00 C ATOM 69 O GLU A 5 -16.603 4.066 3.724 1.00 0.00 O ATOM 70 CB GLU A 5 -19.234 2.862 3.353 1.00 0.00 C ATOM 71 CG GLU A 5 -20.744 2.738 3.387 1.00 0.00 C ATOM 72 CD GLU A 5 -21.197 1.410 3.904 1.00 0.00 C ATOM 73 OE1 GLU A 5 -21.182 0.425 3.130 1.00 0.00 O ATOM 74 OE2 GLU A 5 -21.607 1.318 5.067 1.00 0.00 O ATOM 0 H GLU A 5 -19.409 3.154 0.889 1.00 0.00 H new ATOM 0 HA GLU A 5 -19.131 4.996 3.138 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -18.815 1.982 2.865 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -18.854 2.871 4.374 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -21.156 3.528 4.014 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -21.141 2.888 2.383 1.00 0.00 H new ATOM 81 N SER A 6 -16.658 4.335 1.471 1.00 0.00 N ATOM 82 CA SER A 6 -15.229 4.438 1.263 1.00 0.00 C ATOM 83 C SER A 6 -14.529 3.183 1.784 1.00 0.00 C ATOM 84 O SER A 6 -13.834 3.192 2.814 1.00 0.00 O ATOM 85 CB SER A 6 -14.683 5.724 1.890 1.00 0.00 C ATOM 86 OG SER A 6 -15.428 6.853 1.422 1.00 0.00 O ATOM 0 H SER A 6 -17.195 4.399 0.606 1.00 0.00 H new ATOM 0 HA SER A 6 -15.023 4.501 0.195 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.744 5.663 2.977 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.630 5.843 1.636 1.00 0.00 H new ATOM 0 HG SER A 6 -15.073 7.671 1.829 1.00 0.00 H new ATOM 92 N SER A 7 -14.774 2.111 1.095 1.00 0.00 N ATOM 93 CA SER A 7 -14.296 0.814 1.453 1.00 0.00 C ATOM 94 C SER A 7 -13.079 0.456 0.586 1.00 0.00 C ATOM 95 O SER A 7 -12.355 1.356 0.119 1.00 0.00 O ATOM 96 CB SER A 7 -15.451 -0.169 1.218 1.00 0.00 C ATOM 97 OG SER A 7 -16.611 0.246 1.943 1.00 0.00 O ATOM 0 H SER A 7 -15.331 2.117 0.240 1.00 0.00 H new ATOM 0 HA SER A 7 -13.978 0.776 2.495 1.00 0.00 H new ATOM 0 HB2 SER A 7 -15.680 -0.224 0.154 1.00 0.00 H new ATOM 0 HB3 SER A 7 -15.156 -1.170 1.533 1.00 0.00 H new ATOM 0 HG SER A 7 -17.341 -0.388 1.783 1.00 0.00 H new ATOM 103 N GLN A 8 -12.849 -0.842 0.430 1.00 0.00 N ATOM 104 CA GLN A 8 -11.813 -1.421 -0.397 1.00 0.00 C ATOM 105 C GLN A 8 -10.438 -1.318 0.210 1.00 0.00 C ATOM 106 O GLN A 8 -9.701 -0.362 -0.037 1.00 0.00 O ATOM 107 CB GLN A 8 -11.783 -0.860 -1.811 1.00 0.00 C ATOM 108 CG GLN A 8 -10.938 -1.676 -2.781 1.00 0.00 C ATOM 109 CD GLN A 8 -11.391 -3.117 -2.886 1.00 0.00 C ATOM 110 OE1 GLN A 8 -12.240 -3.451 -3.707 1.00 0.00 O ATOM 111 NE2 GLN A 8 -10.810 -3.985 -2.091 1.00 0.00 N ATOM 0 H GLN A 8 -13.411 -1.549 0.903 1.00 0.00 H new ATOM 0 HA GLN A 8 -12.085 -2.475 -0.454 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -12.803 -0.804 -2.191 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -11.399 0.160 -1.779 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -10.978 -1.215 -3.768 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -9.897 -1.650 -2.459 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -10.108 -3.672 -1.420 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -11.060 -4.972 -2.144 1.00 0.00 H new ATOM 120 N TYR A 9 -10.111 -2.253 1.033 1.00 0.00 N ATOM 121 CA TYR A 9 -8.760 -2.378 1.477 1.00 0.00 C ATOM 122 C TYR A 9 -8.203 -3.581 0.774 1.00 0.00 C ATOM 123 O TYR A 9 -8.896 -4.606 0.616 1.00 0.00 O ATOM 124 CB TYR A 9 -8.616 -2.515 3.006 1.00 0.00 C ATOM 125 CG TYR A 9 -9.155 -1.338 3.809 1.00 0.00 C ATOM 126 CD1 TYR A 9 -10.515 -1.099 3.912 1.00 0.00 C ATOM 127 CD2 TYR A 9 -8.293 -0.460 4.449 1.00 0.00 C ATOM 128 CE1 TYR A 9 -11.005 -0.035 4.626 1.00 0.00 C ATOM 129 CE2 TYR A 9 -8.774 0.613 5.166 1.00 0.00 C ATOM 130 CZ TYR A 9 -10.136 0.821 5.249 1.00 0.00 C ATOM 131 OH TYR A 9 -10.628 1.900 5.957 1.00 0.00 O ATOM 0 H TYR A 9 -10.758 -2.944 1.414 1.00 0.00 H new ATOM 0 HA TYR A 9 -8.213 -1.466 1.236 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -9.132 -3.421 3.325 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -7.561 -2.648 3.247 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -11.206 -1.766 3.419 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -7.227 -0.620 4.384 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -12.070 0.127 4.696 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -8.090 1.287 5.660 1.00 0.00 H new ATOM 0 HH TYR A 9 -9.882 2.408 6.339 1.00 0.00 H new ATOM 141 N ILE A 10 -7.031 -3.459 0.297 1.00 0.00 N ATOM 142 CA ILE A 10 -6.408 -4.468 -0.442 1.00 0.00 C ATOM 143 C ILE A 10 -5.055 -4.746 0.209 1.00 0.00 C ATOM 144 O ILE A 10 -4.500 -3.873 0.890 1.00 0.00 O ATOM 145 CB ILE A 10 -6.266 -4.008 -1.932 1.00 0.00 C ATOM 146 CG1 ILE A 10 -5.761 -5.119 -2.823 1.00 0.00 C ATOM 147 CG2 ILE A 10 -5.412 -2.778 -2.066 1.00 0.00 C ATOM 148 CD1 ILE A 10 -6.744 -6.228 -2.902 1.00 0.00 C ATOM 0 H ILE A 10 -6.461 -2.622 0.416 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.993 -5.387 -0.446 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.269 -3.747 -2.269 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.567 -4.729 -3.822 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.813 -5.496 -2.438 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.342 -2.496 -3.117 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.860 -1.961 -1.500 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.414 -2.984 -1.678 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.355 -7.014 -3.550 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.917 -6.632 -1.905 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.683 -5.854 -3.310 1.00 0.00 H new ATOM 160 N HIS A 11 -4.551 -5.938 0.056 1.00 0.00 N ATOM 161 CA HIS A 11 -3.295 -6.268 0.679 1.00 0.00 C ATOM 162 C HIS A 11 -2.133 -5.633 -0.088 1.00 0.00 C ATOM 163 O HIS A 11 -2.041 -5.759 -1.307 1.00 0.00 O ATOM 164 CB HIS A 11 -3.080 -7.810 0.809 1.00 0.00 C ATOM 165 CG HIS A 11 -2.661 -8.528 -0.457 1.00 0.00 C ATOM 166 ND1 HIS A 11 -1.388 -9.015 -0.645 1.00 0.00 N ATOM 167 CD2 HIS A 11 -3.340 -8.813 -1.595 1.00 0.00 C ATOM 168 CE1 HIS A 11 -1.300 -9.561 -1.842 1.00 0.00 C ATOM 169 NE2 HIS A 11 -2.466 -9.451 -2.435 1.00 0.00 N ATOM 0 H HIS A 11 -4.980 -6.689 -0.485 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.325 -5.861 1.690 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.323 -7.989 1.573 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.007 -8.258 1.168 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.375 -8.581 -1.801 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.418 -10.021 -2.263 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.686 -9.787 -3.372 1.00 0.00 H new ATOM 178 N CYS A 12 -1.312 -4.921 0.610 1.00 0.00 N ATOM 179 CA CYS A 12 -0.074 -4.441 0.081 1.00 0.00 C ATOM 180 C CYS A 12 0.822 -5.626 0.045 1.00 0.00 C ATOM 181 O CYS A 12 0.982 -6.289 1.049 1.00 0.00 O ATOM 182 CB CYS A 12 0.552 -3.382 1.004 1.00 0.00 C ATOM 183 SG CYS A 12 2.113 -2.646 0.360 1.00 0.00 S ATOM 0 H CYS A 12 -1.483 -4.651 1.579 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.223 -3.982 -0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.173 -2.584 1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.751 -3.835 1.975 1.00 0.00 H new ATOM 188 N GLU A 13 1.381 -5.918 -1.071 1.00 0.00 N ATOM 189 CA GLU A 13 2.254 -7.069 -1.183 1.00 0.00 C ATOM 190 C GLU A 13 3.687 -6.643 -0.930 1.00 0.00 C ATOM 191 O GLU A 13 4.630 -7.427 -1.043 1.00 0.00 O ATOM 192 CB GLU A 13 2.090 -7.754 -2.540 1.00 0.00 C ATOM 193 CG GLU A 13 2.401 -6.881 -3.739 1.00 0.00 C ATOM 194 CD GLU A 13 2.209 -7.617 -5.033 1.00 0.00 C ATOM 195 OE1 GLU A 13 3.103 -8.380 -5.433 1.00 0.00 O ATOM 196 OE2 GLU A 13 1.150 -7.448 -5.679 1.00 0.00 O ATOM 0 H GLU A 13 1.261 -5.386 -1.933 1.00 0.00 H new ATOM 0 HA GLU A 13 1.978 -7.805 -0.428 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.738 -8.630 -2.569 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.065 -8.114 -2.627 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.758 -6.001 -3.723 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.429 -6.526 -3.673 1.00 0.00 H new ATOM 203 N ASN A 14 3.821 -5.390 -0.574 1.00 0.00 N ATOM 204 CA ASN A 14 5.093 -4.795 -0.274 1.00 0.00 C ATOM 205 C ASN A 14 5.409 -4.851 1.211 1.00 0.00 C ATOM 206 O ASN A 14 6.554 -5.048 1.599 1.00 0.00 O ATOM 207 CB ASN A 14 5.168 -3.374 -0.841 1.00 0.00 C ATOM 208 CG ASN A 14 5.448 -3.393 -2.331 1.00 0.00 C ATOM 209 OD1 ASN A 14 4.415 -3.414 -3.124 1.00 0.00 O flip ATOM 210 ND2 ASN A 14 6.609 -3.395 -2.760 1.00 0.00 N flip ATOM 0 H ASN A 14 3.035 -4.747 -0.484 1.00 0.00 H new ATOM 0 HA ASN A 14 5.869 -5.383 -0.765 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.229 -2.854 -0.651 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.951 -2.816 -0.328 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.394 -3.378 -2.108 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.781 -3.414 -3.765 1.00 0.00 H new ATOM 217 N CYS A 15 4.401 -4.691 2.045 1.00 0.00 N ATOM 218 CA CYS A 15 4.605 -4.830 3.482 1.00 0.00 C ATOM 219 C CYS A 15 3.549 -5.746 4.106 1.00 0.00 C ATOM 220 O CYS A 15 3.424 -5.820 5.334 1.00 0.00 O ATOM 221 CB CYS A 15 4.636 -3.459 4.189 1.00 0.00 C ATOM 222 SG CYS A 15 3.137 -2.446 4.013 1.00 0.00 S ATOM 0 H CYS A 15 3.446 -4.468 1.764 1.00 0.00 H new ATOM 0 HA CYS A 15 5.580 -5.295 3.626 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.819 -3.623 5.251 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.483 -2.891 3.804 1.00 0.00 H new ATOM 227 N GLY A 16 2.792 -6.453 3.243 1.00 0.00 N ATOM 228 CA GLY A 16 1.751 -7.378 3.704 1.00 0.00 C ATOM 229 C GLY A 16 0.733 -6.685 4.552 1.00 0.00 C ATOM 230 O GLY A 16 0.334 -7.177 5.593 1.00 0.00 O ATOM 0 H GLY A 16 2.885 -6.398 2.229 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.260 -7.832 2.843 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.209 -8.187 4.273 1.00 0.00 H new ATOM 234 N ARG A 17 0.345 -5.533 4.123 1.00 0.00 N ATOM 235 CA ARG A 17 -0.506 -4.689 4.920 1.00 0.00 C ATOM 236 C ARG A 17 -1.814 -4.365 4.207 1.00 0.00 C ATOM 237 O ARG A 17 -1.812 -4.098 3.030 1.00 0.00 O ATOM 238 CB ARG A 17 0.286 -3.455 5.324 1.00 0.00 C ATOM 239 CG ARG A 17 -0.465 -2.417 6.097 1.00 0.00 C ATOM 240 CD ARG A 17 0.449 -1.273 6.437 1.00 0.00 C ATOM 241 NE ARG A 17 -0.264 -0.171 7.060 1.00 0.00 N ATOM 242 CZ ARG A 17 0.309 0.945 7.494 1.00 0.00 C ATOM 243 NH1 ARG A 17 1.646 1.082 7.456 1.00 0.00 N ATOM 244 NH2 ARG A 17 -0.448 1.908 7.973 1.00 0.00 N ATOM 0 H ARG A 17 0.602 -5.143 3.216 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.810 -5.213 5.826 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.141 -3.775 5.920 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.683 -2.991 4.421 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.311 -2.057 5.512 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.871 -2.853 7.010 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.233 -1.623 7.109 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.940 -0.920 5.530 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.274 -0.261 7.172 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.226 0.326 7.092 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.080 1.942 7.791 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.461 1.791 8.007 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.022 2.771 8.310 1.00 0.00 H new ATOM 258 N ASP A 18 -2.896 -4.366 4.931 1.00 0.00 N ATOM 259 CA ASP A 18 -4.227 -4.141 4.397 1.00 0.00 C ATOM 260 C ASP A 18 -4.473 -2.665 4.310 1.00 0.00 C ATOM 261 O ASP A 18 -4.657 -1.993 5.321 1.00 0.00 O ATOM 262 CB ASP A 18 -5.223 -4.721 5.350 1.00 0.00 C ATOM 263 CG ASP A 18 -6.634 -4.676 4.868 1.00 0.00 C ATOM 264 OD1 ASP A 18 -6.934 -5.307 3.830 1.00 0.00 O ATOM 265 OD2 ASP A 18 -7.486 -4.100 5.569 1.00 0.00 O ATOM 0 H ASP A 18 -2.887 -4.527 5.938 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.317 -4.600 3.413 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.954 -5.758 5.552 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.158 -4.184 6.296 1.00 0.00 H new ATOM 270 N VAL A 19 -4.406 -2.148 3.145 1.00 0.00 N ATOM 271 CA VAL A 19 -4.555 -0.723 2.958 1.00 0.00 C ATOM 272 C VAL A 19 -5.579 -0.433 1.876 1.00 0.00 C ATOM 273 O VAL A 19 -5.703 -1.197 0.928 1.00 0.00 O ATOM 274 CB VAL A 19 -3.177 -0.083 2.595 1.00 0.00 C ATOM 275 CG1 VAL A 19 -3.265 1.438 2.457 1.00 0.00 C ATOM 276 CG2 VAL A 19 -2.156 -0.459 3.644 1.00 0.00 C ATOM 0 H VAL A 19 -4.248 -2.678 2.288 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.910 -0.283 3.890 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.870 -0.473 1.624 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.283 1.838 2.204 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.974 1.691 1.669 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.601 1.870 3.400 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.194 -0.013 3.392 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.482 -0.092 4.617 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.055 -1.544 3.681 1.00 0.00 H new ATOM 286 N SER A 20 -6.339 0.638 2.070 1.00 0.00 N ATOM 287 CA SER A 20 -7.301 1.150 1.103 1.00 0.00 C ATOM 288 C SER A 20 -6.663 1.189 -0.274 1.00 0.00 C ATOM 289 O SER A 20 -5.553 1.697 -0.431 1.00 0.00 O ATOM 290 CB SER A 20 -7.689 2.574 1.552 1.00 0.00 C ATOM 291 OG SER A 20 -8.402 3.283 0.562 1.00 0.00 O ATOM 0 H SER A 20 -6.302 1.189 2.928 1.00 0.00 H new ATOM 0 HA SER A 20 -8.184 0.514 1.052 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.295 2.513 2.456 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.786 3.128 1.810 1.00 0.00 H new ATOM 0 HG SER A 20 -8.625 4.177 0.896 1.00 0.00 H new ATOM 297 N ALA A 21 -7.365 0.647 -1.262 1.00 0.00 N ATOM 298 CA ALA A 21 -6.866 0.589 -2.638 1.00 0.00 C ATOM 299 C ALA A 21 -6.659 1.985 -3.176 1.00 0.00 C ATOM 300 O ALA A 21 -5.827 2.217 -4.057 1.00 0.00 O ATOM 301 CB ALA A 21 -7.836 -0.169 -3.518 1.00 0.00 C ATOM 0 H ALA A 21 -8.291 0.237 -1.137 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.910 0.065 -2.640 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.452 -0.204 -4.537 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.953 -1.184 -3.140 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.803 0.334 -3.512 1.00 0.00 H new ATOM 307 N ASN A 22 -7.398 2.903 -2.610 1.00 0.00 N ATOM 308 CA ASN A 22 -7.324 4.314 -2.964 1.00 0.00 C ATOM 309 C ASN A 22 -6.012 4.906 -2.420 1.00 0.00 C ATOM 310 O ASN A 22 -5.324 5.678 -3.090 1.00 0.00 O ATOM 311 CB ASN A 22 -8.533 5.041 -2.333 1.00 0.00 C ATOM 312 CG ASN A 22 -8.706 6.514 -2.736 1.00 0.00 C ATOM 313 OD1 ASN A 22 -7.756 7.217 -3.092 1.00 0.00 O ATOM 314 ND2 ASN A 22 -9.918 7.004 -2.644 1.00 0.00 N ATOM 0 H ASN A 22 -8.080 2.699 -1.880 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.345 4.436 -4.047 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.440 4.500 -2.602 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.440 4.988 -1.248 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.090 7.984 -2.869 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -10.689 6.405 -2.348 1.00 0.00 H new ATOM 321 N ARG A 23 -5.650 4.482 -1.224 1.00 0.00 N ATOM 322 CA ARG A 23 -4.502 5.021 -0.510 1.00 0.00 C ATOM 323 C ARG A 23 -3.208 4.275 -0.866 1.00 0.00 C ATOM 324 O ARG A 23 -2.111 4.825 -0.750 1.00 0.00 O ATOM 325 CB ARG A 23 -4.750 4.890 0.995 1.00 0.00 C ATOM 326 CG ARG A 23 -3.738 5.607 1.872 1.00 0.00 C ATOM 327 CD ARG A 23 -3.879 7.115 1.749 1.00 0.00 C ATOM 328 NE ARG A 23 -5.223 7.540 2.133 1.00 0.00 N ATOM 329 CZ ARG A 23 -5.879 8.601 1.662 1.00 0.00 C ATOM 330 NH1 ARG A 23 -5.293 9.436 0.807 1.00 0.00 N ATOM 331 NH2 ARG A 23 -7.126 8.817 2.059 1.00 0.00 N ATOM 0 H ARG A 23 -6.145 3.750 -0.715 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.382 6.065 -0.799 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.744 5.277 1.220 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.753 3.832 1.258 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.877 5.309 2.911 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.729 5.308 1.587 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.141 7.607 2.383 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.674 7.422 0.723 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.706 6.971 2.828 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.333 9.267 0.506 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.804 10.245 0.453 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.570 8.176 2.716 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.641 9.624 1.707 1.00 0.00 H new ATOM 345 N LEU A 24 -3.351 3.033 -1.312 1.00 0.00 N ATOM 346 CA LEU A 24 -2.216 2.143 -1.571 1.00 0.00 C ATOM 347 C LEU A 24 -1.220 2.705 -2.609 1.00 0.00 C ATOM 348 O LEU A 24 -0.059 2.345 -2.595 1.00 0.00 O ATOM 349 CB LEU A 24 -2.688 0.705 -1.930 1.00 0.00 C ATOM 350 CG LEU A 24 -1.584 -0.384 -2.083 1.00 0.00 C ATOM 351 CD1 LEU A 24 -0.766 -0.530 -0.806 1.00 0.00 C ATOM 352 CD2 LEU A 24 -2.201 -1.712 -2.408 1.00 0.00 C ATOM 0 H LEU A 24 -4.258 2.609 -1.506 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.659 2.083 -0.636 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.385 0.375 -1.160 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.246 0.755 -2.865 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.928 -0.066 -2.893 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.005 -1.298 -0.947 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.285 0.419 -0.572 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.422 -0.817 0.016 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.417 -2.462 -2.512 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.879 -2.004 -1.606 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.756 -1.636 -3.343 1.00 0.00 H new ATOM 364 N ALA A 25 -1.675 3.618 -3.456 1.00 0.00 N ATOM 365 CA ALA A 25 -0.812 4.251 -4.462 1.00 0.00 C ATOM 366 C ALA A 25 0.283 5.110 -3.790 1.00 0.00 C ATOM 367 O ALA A 25 1.493 4.817 -3.905 1.00 0.00 O ATOM 368 CB ALA A 25 -1.653 5.099 -5.406 1.00 0.00 C ATOM 0 H ALA A 25 -2.642 3.943 -3.472 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.316 3.468 -5.036 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.007 5.566 -6.149 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.386 4.467 -5.908 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.170 5.873 -4.838 1.00 0.00 H new ATOM 374 N ALA A 26 -0.149 6.123 -3.031 1.00 0.00 N ATOM 375 CA ALA A 26 0.771 7.023 -2.331 1.00 0.00 C ATOM 376 C ALA A 26 1.495 6.246 -1.265 1.00 0.00 C ATOM 377 O ALA A 26 2.690 6.479 -0.972 1.00 0.00 O ATOM 378 CB ALA A 26 0.018 8.190 -1.715 1.00 0.00 C ATOM 0 H ALA A 26 -1.135 6.340 -2.886 1.00 0.00 H new ATOM 0 HA ALA A 26 1.490 7.429 -3.043 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.721 8.845 -1.200 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.492 8.749 -2.500 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.716 7.814 -1.002 1.00 0.00 H new ATOM 384 N HIS A 27 0.786 5.283 -0.706 1.00 0.00 N ATOM 385 CA HIS A 27 1.369 4.392 0.246 1.00 0.00 C ATOM 386 C HIS A 27 2.536 3.663 -0.389 1.00 0.00 C ATOM 387 O HIS A 27 3.562 3.567 0.218 1.00 0.00 O ATOM 388 CB HIS A 27 0.346 3.399 0.830 1.00 0.00 C ATOM 389 CG HIS A 27 0.985 2.277 1.612 1.00 0.00 C ATOM 390 ND1 HIS A 27 1.314 2.341 2.939 1.00 0.00 N ATOM 391 CD2 HIS A 27 1.444 1.098 1.176 1.00 0.00 C ATOM 392 CE1 HIS A 27 1.956 1.244 3.282 1.00 0.00 C ATOM 393 NE2 HIS A 27 2.055 0.466 2.200 1.00 0.00 N ATOM 0 H HIS A 27 -0.199 5.108 -0.905 1.00 0.00 H new ATOM 0 HA HIS A 27 1.728 4.988 1.085 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.344 3.938 1.479 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.245 2.976 0.017 1.00 0.00 H new ATOM 0 HD1 HIS A 27 1.096 3.117 3.564 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.342 0.716 0.171 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.336 1.013 4.266 1.00 0.00 H new ATOM 401 N LEU A 28 2.364 3.151 -1.608 1.00 0.00 N ATOM 402 CA LEU A 28 3.443 2.454 -2.300 1.00 0.00 C ATOM 403 C LEU A 28 4.573 3.360 -2.555 1.00 0.00 C ATOM 404 O LEU A 28 5.710 2.951 -2.453 1.00 0.00 O ATOM 405 CB LEU A 28 3.022 1.837 -3.617 1.00 0.00 C ATOM 406 CG LEU A 28 3.013 0.313 -3.663 1.00 0.00 C ATOM 407 CD1 LEU A 28 4.416 -0.217 -3.544 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.159 -0.251 -2.563 1.00 0.00 C ATOM 0 H LEU A 28 1.491 3.206 -2.133 1.00 0.00 H new ATOM 0 HA LEU A 28 3.736 1.646 -1.630 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.022 2.195 -3.861 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.690 2.201 -4.397 1.00 0.00 H new ATOM 0 HG LEU A 28 2.592 0.004 -4.620 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.398 -1.306 -3.578 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.019 0.162 -4.369 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.849 0.109 -2.598 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.169 -1.340 -2.617 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.552 0.068 -1.598 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.136 0.109 -2.676 1.00 0.00 H new ATOM 420 N GLN A 29 4.269 4.593 -2.873 1.00 0.00 N ATOM 421 CA GLN A 29 5.307 5.563 -3.114 1.00 0.00 C ATOM 422 C GLN A 29 6.196 5.687 -1.876 1.00 0.00 C ATOM 423 O GLN A 29 7.423 5.657 -1.977 1.00 0.00 O ATOM 424 CB GLN A 29 4.721 6.919 -3.512 1.00 0.00 C ATOM 425 CG GLN A 29 3.809 6.873 -4.738 1.00 0.00 C ATOM 426 CD GLN A 29 4.476 6.257 -5.955 1.00 0.00 C ATOM 427 OE1 GLN A 29 5.119 6.956 -6.740 1.00 0.00 O ATOM 428 NE2 GLN A 29 4.273 4.978 -6.162 1.00 0.00 N ATOM 0 H GLN A 29 3.318 4.947 -2.971 1.00 0.00 H new ATOM 0 HA GLN A 29 5.916 5.220 -3.950 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.158 7.320 -2.669 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.539 7.612 -3.708 1.00 0.00 H new ATOM 0 HG2 GLN A 29 2.912 6.303 -4.495 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.487 7.885 -4.981 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.735 4.432 -5.489 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.653 4.530 -6.996 1.00 0.00 H new ATOM 437 N ARG A 30 5.580 5.717 -0.702 1.00 0.00 N ATOM 438 CA ARG A 30 6.338 5.820 0.517 1.00 0.00 C ATOM 439 C ARG A 30 6.917 4.445 0.912 1.00 0.00 C ATOM 440 O ARG A 30 8.065 4.347 1.313 1.00 0.00 O ATOM 441 CB ARG A 30 5.460 6.390 1.611 1.00 0.00 C ATOM 442 CG ARG A 30 6.207 6.753 2.867 1.00 0.00 C ATOM 443 CD ARG A 30 5.291 7.427 3.848 1.00 0.00 C ATOM 444 NE ARG A 30 4.245 6.537 4.332 1.00 0.00 N ATOM 445 CZ ARG A 30 3.042 6.927 4.757 1.00 0.00 C ATOM 446 NH1 ARG A 30 2.606 8.162 4.518 1.00 0.00 N ATOM 447 NH2 ARG A 30 2.256 6.067 5.369 1.00 0.00 N ATOM 0 H ARG A 30 4.569 5.672 -0.578 1.00 0.00 H new ATOM 0 HA ARG A 30 7.180 6.495 0.366 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.954 7.278 1.232 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.686 5.663 1.858 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.633 5.856 3.316 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.039 7.414 2.624 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.874 7.792 4.694 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.835 8.297 3.376 1.00 0.00 H new ATOM 0 HE ARG A 30 4.448 5.537 4.347 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.193 8.820 4.006 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.685 8.450 4.847 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.567 5.107 5.517 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.335 6.360 5.696 1.00 0.00 H new ATOM 461 N CYS A 31 6.100 3.408 0.774 1.00 0.00 N ATOM 462 CA CYS A 31 6.474 2.002 1.055 1.00 0.00 C ATOM 463 C CYS A 31 7.739 1.622 0.257 1.00 0.00 C ATOM 464 O CYS A 31 8.672 1.026 0.792 1.00 0.00 O ATOM 465 CB CYS A 31 5.286 1.050 0.689 1.00 0.00 C ATOM 466 SG CYS A 31 5.336 -0.685 1.348 1.00 0.00 S ATOM 0 H CYS A 31 5.136 3.509 0.458 1.00 0.00 H new ATOM 0 HA CYS A 31 6.690 1.895 2.118 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.364 1.515 1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.223 0.994 -0.398 1.00 0.00 H new ATOM 471 N LEU A 32 7.773 2.010 -1.011 1.00 0.00 N ATOM 472 CA LEU A 32 8.904 1.743 -1.874 1.00 0.00 C ATOM 473 C LEU A 32 10.077 2.660 -1.570 1.00 0.00 C ATOM 474 O LEU A 32 11.201 2.184 -1.392 1.00 0.00 O ATOM 475 CB LEU A 32 8.508 1.815 -3.364 1.00 0.00 C ATOM 476 CG LEU A 32 7.773 0.611 -3.946 1.00 0.00 C ATOM 477 CD1 LEU A 32 7.416 0.874 -5.398 1.00 0.00 C ATOM 478 CD2 LEU A 32 8.613 -0.657 -3.833 1.00 0.00 C ATOM 0 H LEU A 32 7.014 2.518 -1.465 1.00 0.00 H new ATOM 0 HA LEU A 32 9.229 0.723 -1.667 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.881 2.695 -3.505 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.415 1.973 -3.948 1.00 0.00 H new ATOM 0 HG LEU A 32 6.859 0.461 -3.372 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.892 0.010 -5.806 1.00 0.00 H new ATOM 0 HD12 LEU A 32 6.773 1.752 -5.461 1.00 0.00 H new ATOM 0 HD13 LEU A 32 8.327 1.049 -5.971 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.062 -1.497 -4.256 1.00 0.00 H new ATOM 0 HD22 LEU A 32 9.547 -0.524 -4.378 1.00 0.00 H new ATOM 0 HD23 LEU A 32 8.830 -0.857 -2.784 1.00 0.00 H new ATOM 490 N SER A 33 9.823 3.962 -1.435 1.00 0.00 N ATOM 491 CA SER A 33 10.895 4.915 -1.163 1.00 0.00 C ATOM 492 C SER A 33 11.565 4.672 0.197 1.00 0.00 C ATOM 493 O SER A 33 12.714 5.044 0.408 1.00 0.00 O ATOM 494 CB SER A 33 10.390 6.347 -1.269 1.00 0.00 C ATOM 495 OG SER A 33 9.861 6.593 -2.565 1.00 0.00 O ATOM 0 H SER A 33 8.894 4.376 -1.509 1.00 0.00 H new ATOM 0 HA SER A 33 11.658 4.758 -1.926 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.622 6.525 -0.516 1.00 0.00 H new ATOM 0 HB3 SER A 33 11.204 7.042 -1.064 1.00 0.00 H new ATOM 0 HG SER A 33 8.890 6.463 -2.552 1.00 0.00 H new ATOM 501 N ARG A 34 10.853 4.040 1.101 1.00 0.00 N ATOM 502 CA ARG A 34 11.383 3.741 2.408 1.00 0.00 C ATOM 503 C ARG A 34 11.564 2.233 2.589 1.00 0.00 C ATOM 504 O ARG A 34 11.582 1.719 3.713 1.00 0.00 O ATOM 505 CB ARG A 34 10.482 4.340 3.488 1.00 0.00 C ATOM 506 CG ARG A 34 10.423 5.864 3.439 1.00 0.00 C ATOM 507 CD ARG A 34 9.472 6.440 4.470 1.00 0.00 C ATOM 508 NE ARG A 34 9.832 6.064 5.837 1.00 0.00 N ATOM 509 CZ ARG A 34 9.528 6.759 6.933 1.00 0.00 C ATOM 510 NH1 ARG A 34 8.848 7.897 6.837 1.00 0.00 N ATOM 511 NH2 ARG A 34 9.896 6.307 8.125 1.00 0.00 N ATOM 0 H ARG A 34 9.896 3.721 0.951 1.00 0.00 H new ATOM 0 HA ARG A 34 12.369 4.196 2.504 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.475 3.939 3.376 1.00 0.00 H new ATOM 0 HB3 ARG A 34 10.842 4.027 4.468 1.00 0.00 H new ATOM 0 HG2 ARG A 34 11.422 6.269 3.604 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.111 6.181 2.444 1.00 0.00 H new ATOM 0 HD2 ARG A 34 9.465 7.527 4.386 1.00 0.00 H new ATOM 0 HD3 ARG A 34 8.460 6.097 4.257 1.00 0.00 H new ATOM 0 HE ARG A 34 10.359 5.199 5.962 1.00 0.00 H new ATOM 0 HH11 ARG A 34 8.557 8.241 5.922 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.617 8.426 7.678 1.00 0.00 H new ATOM 0 HH21 ARG A 34 10.410 5.429 8.201 1.00 0.00 H new ATOM 0 HH22 ARG A 34 9.665 6.837 8.965 1.00 0.00 H new ATOM 525 N GLY A 35 11.712 1.534 1.488 1.00 0.00 N ATOM 526 CA GLY A 35 11.981 0.120 1.538 1.00 0.00 C ATOM 527 C GLY A 35 13.461 -0.122 1.703 1.00 0.00 C ATOM 528 O GLY A 35 14.265 0.311 0.861 1.00 0.00 O ATOM 0 H GLY A 35 11.650 1.924 0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 35 11.436 -0.332 2.367 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.626 -0.358 0.625 1.00 0.00 H new ATOM 532 N ALA A 36 13.840 -0.771 2.771 1.00 0.00 N ATOM 533 CA ALA A 36 15.237 -1.000 3.057 1.00 0.00 C ATOM 534 C ALA A 36 15.502 -2.467 3.338 1.00 0.00 C ATOM 535 O ALA A 36 14.572 -3.235 3.607 1.00 0.00 O ATOM 536 CB ALA A 36 15.686 -0.141 4.233 1.00 0.00 C ATOM 0 H ALA A 36 13.198 -1.154 3.464 1.00 0.00 H new ATOM 0 HA ALA A 36 15.814 -0.716 2.177 1.00 0.00 H new ATOM 0 HB1 ALA A 36 16.741 -0.325 4.436 1.00 0.00 H new ATOM 0 HB2 ALA A 36 15.541 0.912 3.991 1.00 0.00 H new ATOM 0 HB3 ALA A 36 15.097 -0.395 5.115 1.00 0.00 H new ATOM 542 N ARG A 37 16.760 -2.841 3.248 1.00 0.00 N ATOM 543 CA ARG A 37 17.234 -4.182 3.524 1.00 0.00 C ATOM 544 C ARG A 37 18.520 -4.061 4.295 1.00 0.00 C ATOM 545 O ARG A 37 19.129 -2.985 4.324 1.00 0.00 O ATOM 546 CB ARG A 37 17.523 -4.965 2.237 1.00 0.00 C ATOM 547 CG ARG A 37 16.320 -5.299 1.382 1.00 0.00 C ATOM 548 CD ARG A 37 16.747 -5.996 0.100 1.00 0.00 C ATOM 549 NE ARG A 37 17.530 -7.215 0.362 1.00 0.00 N ATOM 550 CZ ARG A 37 17.958 -8.078 -0.567 1.00 0.00 C ATOM 551 NH1 ARG A 37 17.671 -7.898 -1.849 1.00 0.00 N ATOM 552 NH2 ARG A 37 18.681 -9.120 -0.202 1.00 0.00 N ATOM 0 H ARG A 37 17.505 -2.201 2.972 1.00 0.00 H new ATOM 0 HA ARG A 37 16.463 -4.715 4.080 1.00 0.00 H new ATOM 0 HB2 ARG A 37 18.224 -4.389 1.634 1.00 0.00 H new ATOM 0 HB3 ARG A 37 18.023 -5.895 2.505 1.00 0.00 H new ATOM 0 HG2 ARG A 37 15.638 -5.940 1.940 1.00 0.00 H new ATOM 0 HG3 ARG A 37 15.774 -4.387 1.141 1.00 0.00 H new ATOM 0 HD2 ARG A 37 15.863 -6.253 -0.483 1.00 0.00 H new ATOM 0 HD3 ARG A 37 17.339 -5.309 -0.505 1.00 0.00 H new ATOM 0 HE ARG A 37 17.766 -7.419 1.333 1.00 0.00 H new ATOM 0 HH11 ARG A 37 17.117 -7.093 -2.139 1.00 0.00 H new ATOM 0 HH12 ARG A 37 18.005 -8.565 -2.545 1.00 0.00 H new ATOM 0 HH21 ARG A 37 18.910 -9.263 0.782 1.00 0.00 H new ATOM 0 HH22 ARG A 37 19.011 -9.783 -0.904 1.00 0.00 H new ATOM 566 N ARG A 38 18.950 -5.127 4.885 1.00 0.00 N ATOM 567 CA ARG A 38 20.173 -5.139 5.626 1.00 0.00 C ATOM 568 C ARG A 38 20.879 -6.455 5.408 1.00 0.00 C ATOM 569 O ARG A 38 21.078 -7.233 6.355 1.00 0.00 O ATOM 570 CB ARG A 38 19.916 -4.836 7.112 1.00 0.00 C ATOM 571 CG ARG A 38 18.816 -5.673 7.754 1.00 0.00 C ATOM 572 CD ARG A 38 18.611 -5.264 9.189 1.00 0.00 C ATOM 573 NE ARG A 38 17.500 -5.972 9.821 1.00 0.00 N ATOM 574 CZ ARG A 38 17.079 -5.757 11.070 1.00 0.00 C ATOM 575 NH1 ARG A 38 17.687 -4.845 11.838 1.00 0.00 N ATOM 576 NH2 ARG A 38 16.051 -6.449 11.548 1.00 0.00 N ATOM 577 OXT ARG A 38 21.203 -6.748 4.252 1.00 0.00 O ATOM 0 H ARG A 38 18.461 -6.022 4.868 1.00 0.00 H new ATOM 0 HA ARG A 38 20.831 -4.348 5.266 1.00 0.00 H new ATOM 0 HB2 ARG A 38 20.842 -4.992 7.666 1.00 0.00 H new ATOM 0 HB3 ARG A 38 19.658 -3.782 7.214 1.00 0.00 H new ATOM 0 HG2 ARG A 38 17.886 -5.550 7.198 1.00 0.00 H new ATOM 0 HG3 ARG A 38 19.079 -6.730 7.705 1.00 0.00 H new ATOM 0 HD2 ARG A 38 19.525 -5.454 9.751 1.00 0.00 H new ATOM 0 HD3 ARG A 38 18.426 -4.191 9.234 1.00 0.00 H new ATOM 0 HE ARG A 38 17.013 -6.679 9.270 1.00 0.00 H new ATOM 0 HH11 ARG A 38 18.475 -4.312 11.470 1.00 0.00 H new ATOM 0 HH12 ARG A 38 17.363 -4.683 12.791 1.00 0.00 H new ATOM 0 HH21 ARG A 38 15.586 -7.142 10.962 1.00 0.00 H new ATOM 0 HH22 ARG A 38 15.727 -6.287 12.501 1.00 0.00 H new TER 591 ARG A 38 HETATM 592 ZN ZN A 101 3.139 -1.296 1.996 1.00 0.00 ZN