USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 356 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 Single : A 1 GLY N :NH3+ -176:sc= 1.23 (180deg=1.16) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -1.57! C(o=-1.6!,f=-6.8!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0238 USER MOD Single : A 8 SER OG : rot -34:sc= 0.167 USER MOD Single : A 9 GLN : amide:sc= 1.22 K(o=1.2,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -145:sc= 1.22 (180deg=0.513) USER MOD Single : A 11 SER OG : rot -47:sc= 0.469 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0.048) USER MOD Single : A 19 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0426) USER MOD Single : A 26 ASN :FLIP amide:sc= -3.21! C(o=-7.4!,f=-3.2!) USER MOD Single : A 30 HIS : no HD1:sc= -0.63 X(o=-0.63,f=-1) USER MOD Single : A 33 SER OG : rot -44:sc= 0.23 USER MOD Single : A 37 GLN :FLIP amide:sc= -0.908 F(o=-2,f=-0.91) USER MOD Single : A 38 LYS NZ :NH3+ -111:sc= 0.942 (180deg=0.049) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0512) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.014 -7.426 9.883 1.00 16.57 N ATOM 2 CA GLY A 1 -4.156 -6.399 10.521 1.00 16.05 C ATOM 3 C GLY A 1 -4.810 -5.808 11.749 1.00 15.39 C ATOM 4 O GLY A 1 -5.536 -6.500 12.462 1.00 15.39 O ATOM 0 H1 GLY A 1 -4.505 -7.857 9.085 1.00 16.57 H new ATOM 0 H2 GLY A 1 -5.252 -8.161 10.579 1.00 16.57 H new ATOM 0 H3 GLY A 1 -5.888 -6.982 9.537 1.00 16.57 H new ATOM 0 HA2 GLY A 1 -3.200 -6.844 10.796 1.00 16.05 H new ATOM 0 HA3 GLY A 1 -3.944 -5.606 9.804 1.00 16.05 H new ATOM 10 N ALA A 2 -4.554 -4.531 11.997 1.00 15.00 N ATOM 11 CA ALA A 2 -5.152 -3.832 13.126 1.00 14.51 C ATOM 12 C ALA A 2 -6.317 -2.963 12.666 1.00 13.72 C ATOM 13 O ALA A 2 -7.130 -2.510 13.473 1.00 13.57 O ATOM 14 CB ALA A 2 -4.107 -2.986 13.836 1.00 14.90 C ATOM 0 H ALA A 2 -3.933 -3.956 11.428 1.00 15.00 H new ATOM 0 HA ALA A 2 -5.535 -4.574 13.826 1.00 14.51 H new ATOM 0 HB1 ALA A 2 -4.568 -2.469 14.678 1.00 14.90 H new ATOM 0 HB2 ALA A 2 -3.305 -3.628 14.200 1.00 14.90 H new ATOM 0 HB3 ALA A 2 -3.698 -2.253 13.140 1.00 14.90 H new ATOM 20 N MET A 3 -6.390 -2.734 11.361 1.00 13.39 N ATOM 21 CA MET A 3 -7.457 -1.936 10.771 1.00 12.79 C ATOM 22 C MET A 3 -8.501 -2.851 10.141 1.00 11.93 C ATOM 23 O MET A 3 -8.736 -2.820 8.930 1.00 11.75 O ATOM 24 CB MET A 3 -6.884 -0.977 9.723 1.00 13.21 C ATOM 25 CG MET A 3 -5.882 0.015 10.292 1.00 13.71 C ATOM 26 SD MET A 3 -5.153 1.079 9.031 1.00 14.16 S ATOM 27 CE MET A 3 -4.094 2.108 10.045 1.00 14.85 C ATOM 0 H MET A 3 -5.716 -3.094 10.685 1.00 13.39 H new ATOM 0 HA MET A 3 -7.934 -1.346 11.554 1.00 12.79 H new ATOM 0 HB2 MET A 3 -6.402 -1.557 8.936 1.00 13.21 H new ATOM 0 HB3 MET A 3 -7.703 -0.428 9.258 1.00 13.21 H new ATOM 0 HG2 MET A 3 -6.376 0.634 11.041 1.00 13.71 H new ATOM 0 HG3 MET A 3 -5.089 -0.530 10.803 1.00 13.71 H new ATOM 0 HE1 MET A 3 -3.569 2.824 9.413 1.00 14.85 H new ATOM 0 HE2 MET A 3 -4.699 2.644 10.776 1.00 14.85 H new ATOM 0 HE3 MET A 3 -3.368 1.482 10.565 1.00 14.85 H new ATOM 37 N GLU A 4 -9.143 -3.650 10.982 1.00 11.61 N ATOM 38 CA GLU A 4 -10.066 -4.680 10.523 1.00 10.99 C ATOM 39 C GLU A 4 -11.460 -4.113 10.262 1.00 10.29 C ATOM 40 O GLU A 4 -12.472 -4.779 10.491 1.00 10.23 O ATOM 41 CB GLU A 4 -10.139 -5.807 11.552 1.00 11.36 C ATOM 42 CG GLU A 4 -8.806 -6.498 11.782 1.00 11.71 C ATOM 43 CD GLU A 4 -8.253 -7.129 10.519 1.00 12.04 C ATOM 44 OE1 GLU A 4 -7.525 -6.442 9.777 1.00 12.13 O ATOM 45 OE2 GLU A 4 -8.546 -8.315 10.261 1.00 12.38 O ATOM 0 H GLU A 4 -9.040 -3.604 11.996 1.00 11.61 H new ATOM 0 HA GLU A 4 -9.688 -5.073 9.579 1.00 10.99 H new ATOM 0 HB2 GLU A 4 -10.499 -5.403 12.498 1.00 11.36 H new ATOM 0 HB3 GLU A 4 -10.870 -6.545 11.222 1.00 11.36 H new ATOM 0 HG2 GLU A 4 -8.087 -5.775 12.168 1.00 11.71 H new ATOM 0 HG3 GLU A 4 -8.926 -7.266 12.546 1.00 11.71 H new ATOM 52 N VAL A 5 -11.501 -2.884 9.772 1.00 10.00 N ATOM 53 CA VAL A 5 -12.752 -2.241 9.412 1.00 9.55 C ATOM 54 C VAL A 5 -13.278 -2.842 8.116 1.00 8.56 C ATOM 55 O VAL A 5 -12.511 -3.064 7.176 1.00 8.34 O ATOM 56 CB VAL A 5 -12.571 -0.720 9.232 1.00 10.05 C ATOM 57 CG1 VAL A 5 -13.896 -0.053 8.895 1.00 10.49 C ATOM 58 CG2 VAL A 5 -11.960 -0.102 10.482 1.00 10.72 C ATOM 0 H VAL A 5 -10.674 -2.309 9.614 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.463 -2.408 10.221 1.00 9.55 H new ATOM 0 HB VAL A 5 -11.888 -0.555 8.399 1.00 10.05 H new ATOM 0 HG11 VAL A 5 -13.743 1.019 8.773 1.00 10.49 H new ATOM 0 HG12 VAL A 5 -14.289 -0.471 7.968 1.00 10.49 H new ATOM 0 HG13 VAL A 5 -14.607 -0.228 9.702 1.00 10.49 H new ATOM 0 HG21 VAL A 5 -11.840 0.971 10.336 1.00 10.72 H new ATOM 0 HG22 VAL A 5 -12.616 -0.281 11.334 1.00 10.72 H new ATOM 0 HG23 VAL A 5 -10.986 -0.553 10.672 1.00 10.72 H new ATOM 68 N GLN A 6 -14.571 -3.120 8.075 1.00 8.21 N ATOM 69 CA GLN A 6 -15.184 -3.699 6.892 1.00 7.51 C ATOM 70 C GLN A 6 -15.287 -2.660 5.783 1.00 6.86 C ATOM 71 O GLN A 6 -16.106 -1.742 5.844 1.00 6.99 O ATOM 72 CB GLN A 6 -16.568 -4.261 7.223 1.00 8.02 C ATOM 73 CG GLN A 6 -17.233 -4.986 6.061 1.00 8.25 C ATOM 74 CD GLN A 6 -16.503 -6.253 5.647 1.00 8.71 C ATOM 75 OE1 GLN A 6 -15.284 -6.364 5.781 1.00 8.94 O ATOM 76 NE2 GLN A 6 -17.246 -7.218 5.136 1.00 9.12 N ATOM 0 H GLN A 6 -15.216 -2.954 8.848 1.00 8.21 H new ATOM 0 HA GLN A 6 -14.553 -4.517 6.545 1.00 7.51 H new ATOM 0 HB2 GLN A 6 -16.479 -4.948 8.064 1.00 8.02 H new ATOM 0 HB3 GLN A 6 -17.213 -3.444 7.546 1.00 8.02 H new ATOM 0 HG2 GLN A 6 -18.257 -5.238 6.337 1.00 8.25 H new ATOM 0 HG3 GLN A 6 -17.290 -4.312 5.206 1.00 8.25 H new ATOM 0 HE21 GLN A 6 -18.253 -7.090 5.040 1.00 9.12 H new ATOM 0 HE22 GLN A 6 -16.812 -8.091 4.837 1.00 9.12 H new ATOM 85 N THR A 7 -14.435 -2.804 4.782 1.00 6.49 N ATOM 86 CA THR A 7 -14.410 -1.898 3.651 1.00 6.18 C ATOM 87 C THR A 7 -13.664 -2.544 2.490 1.00 5.42 C ATOM 88 O THR A 7 -12.617 -3.163 2.680 1.00 5.59 O ATOM 89 CB THR A 7 -13.758 -0.542 4.023 1.00 6.94 C ATOM 90 OG1 THR A 7 -13.692 0.310 2.875 1.00 7.11 O ATOM 91 CG2 THR A 7 -12.361 -0.732 4.599 1.00 7.53 C ATOM 0 H THR A 7 -13.743 -3.552 4.732 1.00 6.49 H new ATOM 0 HA THR A 7 -15.439 -1.697 3.353 1.00 6.18 H new ATOM 0 HB THR A 7 -14.382 -0.077 4.786 1.00 6.94 H new ATOM 0 HG1 THR A 7 -13.280 1.163 3.124 1.00 7.11 H new ATOM 0 HG21 THR A 7 -11.935 0.240 4.848 1.00 7.53 H new ATOM 0 HG22 THR A 7 -12.419 -1.344 5.499 1.00 7.53 H new ATOM 0 HG23 THR A 7 -11.728 -1.228 3.863 1.00 7.53 H new ATOM 99 N SER A 8 -14.217 -2.414 1.293 1.00 4.98 N ATOM 100 CA SER A 8 -13.636 -3.030 0.109 1.00 4.63 C ATOM 101 C SER A 8 -12.527 -2.147 -0.465 1.00 3.83 C ATOM 102 O SER A 8 -11.828 -2.537 -1.400 1.00 4.10 O ATOM 103 CB SER A 8 -14.732 -3.272 -0.939 1.00 5.29 C ATOM 104 OG SER A 8 -14.265 -4.070 -2.012 1.00 5.79 O ATOM 0 H SER A 8 -15.071 -1.885 1.116 1.00 4.98 H new ATOM 0 HA SER A 8 -13.196 -3.988 0.387 1.00 4.63 H new ATOM 0 HB2 SER A 8 -15.585 -3.760 -0.467 1.00 5.29 H new ATOM 0 HB3 SER A 8 -15.085 -2.315 -1.324 1.00 5.29 H new ATOM 0 HG SER A 8 -13.321 -3.870 -2.182 1.00 5.79 H new ATOM 110 N GLN A 9 -12.362 -0.961 0.114 1.00 3.35 N ATOM 111 CA GLN A 9 -11.356 -0.016 -0.351 1.00 3.09 C ATOM 112 C GLN A 9 -9.948 -0.541 -0.082 1.00 2.31 C ATOM 113 O GLN A 9 -9.026 -0.299 -0.859 1.00 2.73 O ATOM 114 CB GLN A 9 -11.539 1.340 0.332 1.00 3.84 C ATOM 115 CG GLN A 9 -10.708 2.449 -0.292 1.00 4.69 C ATOM 116 CD GLN A 9 -10.839 3.762 0.449 1.00 5.61 C ATOM 117 OE1 GLN A 9 -11.746 4.552 0.182 1.00 6.18 O ATOM 118 NE2 GLN A 9 -9.922 4.022 1.366 1.00 6.12 N ATOM 0 H GLN A 9 -12.914 -0.633 0.907 1.00 3.35 H new ATOM 0 HA GLN A 9 -11.484 0.105 -1.427 1.00 3.09 H new ATOM 0 HB2 GLN A 9 -12.592 1.619 0.292 1.00 3.84 H new ATOM 0 HB3 GLN A 9 -11.274 1.246 1.385 1.00 3.84 H new ATOM 0 HG2 GLN A 9 -9.661 2.148 -0.308 1.00 4.69 H new ATOM 0 HG3 GLN A 9 -11.015 2.589 -1.328 1.00 4.69 H new ATOM 0 HE21 GLN A 9 -9.186 3.342 1.559 1.00 6.12 H new ATOM 0 HE22 GLN A 9 -9.950 4.902 1.880 1.00 6.12 H new ATOM 127 N LYS A 10 -9.788 -1.270 1.017 1.00 1.81 N ATOM 128 CA LYS A 10 -8.479 -1.776 1.412 1.00 1.63 C ATOM 129 C LYS A 10 -8.073 -2.974 0.550 1.00 1.14 C ATOM 130 O LYS A 10 -8.169 -4.133 0.962 1.00 1.76 O ATOM 131 CB LYS A 10 -8.474 -2.138 2.905 1.00 2.46 C ATOM 132 CG LYS A 10 -9.531 -3.156 3.304 1.00 3.20 C ATOM 133 CD LYS A 10 -9.484 -3.464 4.788 1.00 4.16 C ATOM 134 CE LYS A 10 -10.451 -4.580 5.144 1.00 4.95 C ATOM 135 NZ LYS A 10 -10.484 -4.845 6.604 1.00 5.78 N ATOM 0 H LYS A 10 -10.547 -1.523 1.649 1.00 1.81 H new ATOM 0 HA LYS A 10 -7.742 -0.990 1.251 1.00 1.63 H new ATOM 0 HB2 LYS A 10 -7.491 -2.529 3.169 1.00 2.46 H new ATOM 0 HB3 LYS A 10 -8.623 -1.229 3.488 1.00 2.46 H new ATOM 0 HG2 LYS A 10 -10.519 -2.776 3.043 1.00 3.20 H new ATOM 0 HG3 LYS A 10 -9.383 -4.075 2.737 1.00 3.20 H new ATOM 0 HD2 LYS A 10 -8.471 -3.751 5.071 1.00 4.16 H new ATOM 0 HD3 LYS A 10 -9.732 -2.568 5.357 1.00 4.16 H new ATOM 0 HE2 LYS A 10 -11.451 -4.315 4.801 1.00 4.95 H new ATOM 0 HE3 LYS A 10 -10.164 -5.490 4.617 1.00 4.95 H new ATOM 0 HZ1 LYS A 10 -10.623 -5.862 6.769 1.00 5.78 H new ATOM 0 HZ2 LYS A 10 -9.585 -4.544 7.032 1.00 5.78 H new ATOM 0 HZ3 LYS A 10 -11.267 -4.314 7.036 1.00 5.78 H new ATOM 149 N SER A 11 -7.629 -2.686 -0.660 1.00 0.75 N ATOM 150 CA SER A 11 -7.220 -3.726 -1.582 1.00 0.74 C ATOM 151 C SER A 11 -5.851 -3.416 -2.168 1.00 0.56 C ATOM 152 O SER A 11 -5.498 -3.888 -3.250 1.00 0.73 O ATOM 153 CB SER A 11 -8.260 -3.880 -2.694 1.00 1.28 C ATOM 154 OG SER A 11 -8.014 -5.037 -3.479 1.00 1.89 O ATOM 0 H SER A 11 -7.543 -1.738 -1.026 1.00 0.75 H new ATOM 0 HA SER A 11 -7.149 -4.667 -1.037 1.00 0.74 H new ATOM 0 HB2 SER A 11 -9.256 -3.941 -2.256 1.00 1.28 H new ATOM 0 HB3 SER A 11 -8.246 -2.996 -3.332 1.00 1.28 H new ATOM 0 HG SER A 11 -7.064 -5.076 -3.715 1.00 1.89 H new ATOM 160 N TYR A 12 -5.074 -2.625 -1.451 1.00 0.36 N ATOM 161 CA TYR A 12 -3.751 -2.259 -1.924 1.00 0.21 C ATOM 162 C TYR A 12 -2.698 -3.033 -1.151 1.00 0.17 C ATOM 163 O TYR A 12 -2.479 -2.785 0.033 1.00 0.22 O ATOM 164 CB TYR A 12 -3.530 -0.757 -1.747 1.00 0.26 C ATOM 165 CG TYR A 12 -4.766 0.059 -2.033 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.392 0.774 -1.022 1.00 0.63 C ATOM 167 CD2 TYR A 12 -5.320 0.096 -3.304 1.00 0.74 C ATOM 168 CE1 TYR A 12 -6.533 1.504 -1.270 1.00 0.67 C ATOM 169 CE2 TYR A 12 -6.461 0.825 -3.562 1.00 0.78 C ATOM 170 CZ TYR A 12 -7.066 1.529 -2.542 1.00 0.43 C ATOM 171 OH TYR A 12 -8.206 2.258 -2.794 1.00 0.52 O ATOM 0 H TYR A 12 -5.332 -2.227 -0.548 1.00 0.36 H new ATOM 0 HA TYR A 12 -3.670 -2.505 -2.983 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -3.201 -0.562 -0.726 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.727 -0.433 -2.409 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -4.978 0.758 -0.025 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -4.850 -0.455 -4.105 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -7.009 2.055 -0.472 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -6.879 0.845 -4.558 1.00 0.78 H new ATOM 0 HH TYR A 12 -8.448 2.170 -3.739 1.00 0.52 H new ATOM 181 N VAL A 13 -2.073 -3.986 -1.820 1.00 0.18 N ATOM 182 CA VAL A 13 -1.008 -4.774 -1.224 1.00 0.20 C ATOM 183 C VAL A 13 0.323 -4.473 -1.899 1.00 0.19 C ATOM 184 O VAL A 13 0.442 -4.605 -3.118 1.00 0.29 O ATOM 185 CB VAL A 13 -1.297 -6.288 -1.327 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.193 -7.098 -0.664 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.650 -6.620 -0.712 1.00 0.43 C ATOM 0 H VAL A 13 -2.287 -4.235 -2.786 1.00 0.18 H new ATOM 0 HA VAL A 13 -0.955 -4.499 -0.170 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.325 -6.556 -2.383 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.420 -8.161 -0.750 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.757 -6.889 -1.156 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.124 -6.826 0.389 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -2.834 -7.691 -0.795 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -2.652 -6.332 0.339 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.433 -6.075 -1.240 1.00 0.43 H new ATOM 197 N CYS A 14 1.316 -4.070 -1.119 1.00 0.16 N ATOM 198 CA CYS A 14 2.663 -3.902 -1.646 1.00 0.22 C ATOM 199 C CYS A 14 3.218 -5.272 -2.012 1.00 0.23 C ATOM 200 O CYS A 14 3.399 -6.118 -1.139 1.00 0.21 O ATOM 201 CB CYS A 14 3.564 -3.224 -0.608 1.00 0.26 C ATOM 202 SG CYS A 14 5.323 -3.135 -1.052 1.00 0.59 S ATOM 0 H CYS A 14 1.216 -3.855 -0.127 1.00 0.16 H new ATOM 0 HA CYS A 14 2.633 -3.267 -2.532 1.00 0.22 H new ATOM 0 HB2 CYS A 14 3.197 -2.212 -0.437 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.471 -3.760 0.336 1.00 0.26 H new ATOM 207 N PRO A 15 3.509 -5.507 -3.299 1.00 0.33 N ATOM 208 CA PRO A 15 3.962 -6.817 -3.777 1.00 0.42 C ATOM 209 C PRO A 15 5.310 -7.214 -3.191 1.00 0.45 C ATOM 210 O PRO A 15 5.688 -8.384 -3.203 1.00 0.57 O ATOM 211 CB PRO A 15 4.078 -6.638 -5.297 1.00 0.53 C ATOM 212 CG PRO A 15 3.305 -5.400 -5.610 1.00 0.61 C ATOM 213 CD PRO A 15 3.409 -4.529 -4.394 1.00 0.41 C ATOM 0 HA PRO A 15 3.273 -7.609 -3.482 1.00 0.42 H new ATOM 0 HB2 PRO A 15 5.120 -6.539 -5.603 1.00 0.53 H new ATOM 0 HB3 PRO A 15 3.671 -7.500 -5.826 1.00 0.53 H new ATOM 0 HG2 PRO A 15 3.713 -4.897 -6.487 1.00 0.61 H new ATOM 0 HG3 PRO A 15 2.264 -5.636 -5.833 1.00 0.61 H new ATOM 0 HD2 PRO A 15 4.283 -3.878 -4.436 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.537 -3.885 -4.282 1.00 0.41 H new ATOM 221 N ASN A 16 6.033 -6.235 -2.677 1.00 0.42 N ATOM 222 CA ASN A 16 7.362 -6.475 -2.139 1.00 0.51 C ATOM 223 C ASN A 16 7.325 -6.810 -0.644 1.00 0.41 C ATOM 224 O ASN A 16 8.196 -7.517 -0.147 1.00 0.56 O ATOM 225 CB ASN A 16 8.251 -5.260 -2.409 1.00 0.66 C ATOM 226 CG ASN A 16 9.641 -5.389 -1.817 1.00 0.85 C ATOM 227 OD1 ASN A 16 9.900 -4.919 -0.710 1.00 1.24 O ATOM 228 ND2 ASN A 16 10.538 -6.027 -2.548 1.00 1.05 N ATOM 0 H ASN A 16 5.723 -5.265 -2.620 1.00 0.42 H new ATOM 0 HA ASN A 16 7.782 -7.346 -2.643 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.335 -5.112 -3.486 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.771 -4.370 -2.001 1.00 0.66 H new ATOM 0 HD21 ASN A 16 11.489 -6.146 -2.199 1.00 1.05 H new ATOM 0 HD22 ASN A 16 10.279 -6.401 -3.461 1.00 1.05 H new ATOM 235 N CYS A 17 6.317 -6.322 0.072 1.00 0.26 N ATOM 236 CA CYS A 17 6.251 -6.560 1.517 1.00 0.29 C ATOM 237 C CYS A 17 5.051 -7.423 1.909 1.00 0.24 C ATOM 238 O CYS A 17 5.038 -8.025 2.981 1.00 0.36 O ATOM 239 CB CYS A 17 6.174 -5.238 2.282 1.00 0.45 C ATOM 240 SG CYS A 17 7.463 -4.049 1.856 1.00 0.78 S ATOM 0 H CYS A 17 5.548 -5.771 -0.310 1.00 0.26 H new ATOM 0 HA CYS A 17 7.164 -7.094 1.782 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.201 -4.782 2.097 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.230 -5.447 3.350 1.00 0.45 H new ATOM 245 N GLY A 18 4.051 -7.482 1.041 1.00 0.18 N ATOM 246 CA GLY A 18 2.814 -8.167 1.377 1.00 0.22 C ATOM 247 C GLY A 18 1.943 -7.329 2.295 1.00 0.20 C ATOM 248 O GLY A 18 0.937 -7.802 2.818 1.00 0.30 O ATOM 0 H GLY A 18 4.072 -7.068 0.109 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.265 -8.397 0.464 1.00 0.22 H new ATOM 0 HA3 GLY A 18 3.043 -9.117 1.859 1.00 0.22 H new ATOM 252 N LYS A 19 2.339 -6.073 2.472 1.00 0.14 N ATOM 253 CA LYS A 19 1.654 -5.155 3.373 1.00 0.16 C ATOM 254 C LYS A 19 0.389 -4.616 2.707 1.00 0.16 C ATOM 255 O LYS A 19 0.441 -4.131 1.576 1.00 0.21 O ATOM 256 CB LYS A 19 2.592 -3.997 3.730 1.00 0.22 C ATOM 257 CG LYS A 19 2.202 -3.233 4.988 1.00 0.31 C ATOM 258 CD LYS A 19 2.607 -3.987 6.243 1.00 0.47 C ATOM 259 CE LYS A 19 2.298 -3.194 7.506 1.00 0.68 C ATOM 260 NZ LYS A 19 0.839 -2.972 7.695 1.00 1.61 N ATOM 0 H LYS A 19 3.143 -5.664 1.995 1.00 0.14 H new ATOM 0 HA LYS A 19 1.372 -5.685 4.283 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.601 -4.389 3.857 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.624 -3.300 2.892 1.00 0.22 H new ATOM 0 HG2 LYS A 19 2.677 -2.252 4.982 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.125 -3.065 4.994 1.00 0.31 H new ATOM 0 HD2 LYS A 19 2.084 -4.943 6.277 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.674 -4.209 6.205 1.00 0.47 H new ATOM 0 HE2 LYS A 19 2.697 -3.724 8.371 1.00 0.68 H new ATOM 0 HE3 LYS A 19 2.806 -2.231 7.460 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 0.673 -2.518 8.616 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 0.480 -2.357 6.937 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 0.342 -3.885 7.665 1.00 1.61 H new ATOM 274 N ILE A 20 -0.737 -4.701 3.406 1.00 0.16 N ATOM 275 CA ILE A 20 -2.014 -4.256 2.855 1.00 0.19 C ATOM 276 C ILE A 20 -2.433 -2.926 3.496 1.00 0.15 C ATOM 277 O ILE A 20 -2.380 -2.765 4.717 1.00 0.17 O ATOM 278 CB ILE A 20 -3.105 -5.354 3.034 1.00 0.29 C ATOM 279 CG1 ILE A 20 -4.395 -5.019 2.260 1.00 1.32 C ATOM 280 CG2 ILE A 20 -3.405 -5.593 4.508 1.00 1.42 C ATOM 281 CD1 ILE A 20 -5.338 -4.069 2.971 1.00 1.77 C ATOM 0 H ILE A 20 -0.793 -5.073 4.354 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.898 -4.088 1.784 1.00 0.19 H new ATOM 0 HB ILE A 20 -2.703 -6.275 2.612 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -4.122 -4.584 1.298 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -4.927 -5.947 2.051 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -4.170 -6.364 4.603 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -2.497 -5.918 5.016 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -3.763 -4.669 4.961 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -6.216 -3.894 2.349 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -5.648 -4.506 3.920 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.830 -3.123 3.156 1.00 1.77 H new ATOM 293 N PHE A 21 -2.816 -1.967 2.661 1.00 0.15 N ATOM 294 CA PHE A 21 -3.132 -0.627 3.110 1.00 0.12 C ATOM 295 C PHE A 21 -4.583 -0.295 2.822 1.00 0.13 C ATOM 296 O PHE A 21 -5.172 -0.797 1.861 1.00 0.19 O ATOM 297 CB PHE A 21 -2.209 0.394 2.447 1.00 0.18 C ATOM 298 CG PHE A 21 -0.806 0.354 2.976 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.109 -0.562 2.489 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.405 1.234 3.965 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.395 -0.600 2.980 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.881 1.201 4.461 1.00 0.50 C ATOM 303 CZ PHE A 21 1.782 0.283 3.969 1.00 0.37 C ATOM 0 H PHE A 21 -2.915 -2.102 1.655 1.00 0.15 H new ATOM 0 HA PHE A 21 -2.977 -0.583 4.188 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.190 0.213 1.372 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.618 1.394 2.595 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -0.188 -1.255 1.716 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.108 1.956 4.354 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.100 -1.320 2.592 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.181 1.893 5.234 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.790 0.254 4.356 1.00 0.37 H new ATOM 313 N ARG A 22 -5.150 0.545 3.664 1.00 0.13 N ATOM 314 CA ARG A 22 -6.534 0.941 3.535 1.00 0.17 C ATOM 315 C ARG A 22 -6.645 2.272 2.794 1.00 0.14 C ATOM 316 O ARG A 22 -7.668 2.574 2.177 1.00 0.24 O ATOM 317 CB ARG A 22 -7.155 1.059 4.921 1.00 0.27 C ATOM 318 CG ARG A 22 -8.644 1.290 4.886 1.00 0.39 C ATOM 319 CD ARG A 22 -9.190 1.589 6.273 1.00 0.57 C ATOM 320 NE ARG A 22 -10.597 1.989 6.250 1.00 1.38 N ATOM 321 CZ ARG A 22 -11.262 2.435 7.318 1.00 1.88 C ATOM 322 NH1 ARG A 22 -10.646 2.549 8.488 1.00 1.79 N ATOM 323 NH2 ARG A 22 -12.539 2.780 7.215 1.00 2.85 N ATOM 0 H ARG A 22 -4.665 0.970 4.454 1.00 0.13 H new ATOM 0 HA ARG A 22 -7.068 0.185 2.959 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -6.948 0.149 5.484 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -6.679 1.880 5.457 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -8.870 2.121 4.217 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.141 0.409 4.479 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.078 0.706 6.902 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -8.598 2.382 6.729 1.00 0.57 H new ATOM 0 HE ARG A 22 -11.100 1.923 5.365 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -9.662 2.296 8.573 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -11.157 2.890 9.302 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -13.017 2.705 6.317 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -13.043 3.120 8.034 1.00 2.85 H new ATOM 337 N TRP A 23 -5.581 3.060 2.862 1.00 0.13 N ATOM 338 CA TRP A 23 -5.560 4.384 2.253 1.00 0.14 C ATOM 339 C TRP A 23 -4.489 4.444 1.166 1.00 0.12 C ATOM 340 O TRP A 23 -3.413 3.868 1.312 1.00 0.15 O ATOM 341 CB TRP A 23 -5.274 5.441 3.323 1.00 0.20 C ATOM 342 CG TRP A 23 -6.141 5.313 4.540 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.752 4.886 5.776 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.541 5.601 4.638 1.00 0.35 C ATOM 345 NE1 TRP A 23 -6.822 4.893 6.637 1.00 0.38 N ATOM 346 CE2 TRP A 23 -7.931 5.329 5.961 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.501 6.065 3.736 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.240 5.505 6.403 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -9.799 6.239 4.177 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.157 5.960 5.500 1.00 0.59 C ATOM 0 H TRP A 23 -4.715 2.803 3.336 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.532 4.583 1.802 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.229 5.369 3.623 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.414 6.431 2.890 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.748 4.586 6.039 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -6.795 4.619 7.619 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.234 6.284 2.713 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.520 5.289 7.424 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.550 6.597 3.488 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.180 6.108 5.814 1.00 0.59 H new ATOM 361 N ARG A 24 -4.796 5.131 0.072 1.00 0.16 N ATOM 362 CA ARG A 24 -3.880 5.211 -1.063 1.00 0.20 C ATOM 363 C ARG A 24 -2.681 6.111 -0.779 1.00 0.16 C ATOM 364 O ARG A 24 -1.577 5.831 -1.239 1.00 0.18 O ATOM 365 CB ARG A 24 -4.599 5.698 -2.323 1.00 0.33 C ATOM 366 CG ARG A 24 -5.617 4.710 -2.865 1.00 0.99 C ATOM 367 CD ARG A 24 -6.086 5.100 -4.257 1.00 1.17 C ATOM 368 NE ARG A 24 -6.636 6.454 -4.305 1.00 1.84 N ATOM 369 CZ ARG A 24 -6.850 7.128 -5.435 1.00 2.36 C ATOM 370 NH1 ARG A 24 -6.585 6.569 -6.612 1.00 2.35 N ATOM 371 NH2 ARG A 24 -7.333 8.360 -5.385 1.00 3.34 N ATOM 0 H ARG A 24 -5.670 5.641 -0.055 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.511 4.199 -1.229 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -5.101 6.640 -2.103 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -3.859 5.905 -3.096 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -5.178 3.713 -2.894 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -6.473 4.662 -2.192 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -5.250 5.026 -4.952 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -6.843 4.392 -4.593 1.00 1.17 H new ATOM 0 HE ARG A 24 -6.869 6.909 -3.423 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -6.216 5.619 -6.654 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -6.751 7.090 -7.473 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -7.540 8.790 -4.484 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -7.498 8.879 -6.248 1.00 3.34 H new ATOM 385 N VAL A 25 -2.888 7.183 -0.020 1.00 0.17 N ATOM 386 CA VAL A 25 -1.828 8.170 0.190 1.00 0.20 C ATOM 387 C VAL A 25 -0.658 7.570 0.965 1.00 0.17 C ATOM 388 O VAL A 25 0.503 7.760 0.601 1.00 0.20 O ATOM 389 CB VAL A 25 -2.341 9.444 0.906 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.335 10.185 0.027 1.00 0.58 C ATOM 391 CG2 VAL A 25 -2.964 9.112 2.255 1.00 0.47 C ATOM 0 H VAL A 25 -3.766 7.391 0.455 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.482 8.464 -0.801 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.483 10.092 1.087 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.685 11.077 0.546 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.851 10.474 -0.906 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.183 9.536 -0.190 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.313 10.029 2.730 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -3.806 8.435 2.110 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.220 8.634 2.892 1.00 0.47 H new ATOM 401 N ASN A 26 -0.964 6.822 2.016 1.00 0.13 N ATOM 402 CA ASN A 26 0.069 6.169 2.800 1.00 0.14 C ATOM 403 C ASN A 26 0.617 4.951 2.059 1.00 0.11 C ATOM 404 O ASN A 26 1.754 4.541 2.279 1.00 0.14 O ATOM 405 CB ASN A 26 -0.416 5.825 4.224 1.00 0.18 C ATOM 406 CG ASN A 26 -1.677 4.977 4.301 1.00 0.26 C ATOM 407 OD1 ASN A 26 -1.779 3.955 3.477 1.00 0.73 O flip ATOM 408 ND2 ASN A 26 -2.539 5.219 5.144 1.00 0.24 N flip ATOM 0 H ASN A 26 -1.916 6.654 2.343 1.00 0.13 H new ATOM 0 HA ASN A 26 0.892 6.873 2.926 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.385 5.301 4.745 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.592 6.756 4.764 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -2.432 6.018 5.768 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -3.361 4.620 5.219 1.00 0.24 H new ATOM 415 N PHE A 27 -0.208 4.369 1.186 1.00 0.11 N ATOM 416 CA PHE A 27 0.216 3.245 0.354 1.00 0.10 C ATOM 417 C PHE A 27 1.316 3.679 -0.605 1.00 0.10 C ATOM 418 O PHE A 27 2.375 3.055 -0.671 1.00 0.12 O ATOM 419 CB PHE A 27 -0.971 2.691 -0.436 1.00 0.12 C ATOM 420 CG PHE A 27 -0.613 1.511 -1.284 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.268 0.310 -0.694 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.618 1.600 -2.665 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.067 -0.782 -1.461 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.284 0.509 -3.440 1.00 0.60 C ATOM 425 CZ PHE A 27 0.059 -0.684 -2.835 1.00 0.20 C ATOM 0 H PHE A 27 -1.175 4.659 1.038 1.00 0.11 H new ATOM 0 HA PHE A 27 0.604 2.463 1.006 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.761 2.405 0.259 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.376 3.478 -1.072 1.00 0.12 H new ATOM 0 HD1 PHE A 27 -0.261 0.227 0.383 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.886 2.532 -3.140 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.336 -1.714 -0.987 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.291 0.588 -4.517 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.321 -1.540 -3.439 1.00 0.20 H new ATOM 435 N ILE A 28 1.073 4.769 -1.324 1.00 0.10 N ATOM 436 CA ILE A 28 2.059 5.305 -2.255 1.00 0.13 C ATOM 437 C ILE A 28 3.301 5.759 -1.494 1.00 0.15 C ATOM 438 O ILE A 28 4.425 5.625 -1.973 1.00 0.20 O ATOM 439 CB ILE A 28 1.481 6.482 -3.079 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.234 6.035 -3.852 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.527 7.040 -4.037 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.480 4.890 -4.818 1.00 0.22 C ATOM 0 H ILE A 28 0.202 5.299 -1.280 1.00 0.10 H new ATOM 0 HA ILE A 28 2.330 4.511 -2.951 1.00 0.13 H new ATOM 0 HB ILE A 28 1.196 7.273 -2.386 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.534 5.736 -3.139 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.160 6.886 -4.407 1.00 0.18 H new ATOM 0 HG21 ILE A 28 2.097 7.865 -4.604 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.386 7.398 -3.469 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.847 6.256 -4.723 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.451 4.635 -5.324 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.224 5.190 -5.556 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.844 4.022 -4.268 1.00 0.22 H new ATOM 454 N ARG A 29 3.083 6.267 -0.286 1.00 0.14 N ATOM 455 CA ARG A 29 4.173 6.674 0.591 1.00 0.18 C ATOM 456 C ARG A 29 5.069 5.477 0.922 1.00 0.15 C ATOM 457 O ARG A 29 6.294 5.587 0.938 1.00 0.19 O ATOM 458 CB ARG A 29 3.598 7.281 1.874 1.00 0.23 C ATOM 459 CG ARG A 29 4.641 7.886 2.797 1.00 0.35 C ATOM 460 CD ARG A 29 4.006 8.458 4.054 1.00 1.04 C ATOM 461 NE ARG A 29 3.379 7.422 4.876 1.00 1.81 N ATOM 462 CZ ARG A 29 2.475 7.668 5.827 1.00 2.64 C ATOM 463 NH1 ARG A 29 2.061 8.908 6.051 1.00 2.92 N ATOM 464 NH2 ARG A 29 1.986 6.670 6.551 1.00 3.61 N ATOM 0 H ARG A 29 2.153 6.407 0.110 1.00 0.14 H new ATOM 0 HA ARG A 29 4.780 7.423 0.082 1.00 0.18 H new ATOM 0 HB2 ARG A 29 2.875 8.052 1.606 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.054 6.508 2.416 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.372 7.125 3.071 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.182 8.673 2.271 1.00 0.35 H new ATOM 0 HD2 ARG A 29 4.766 8.974 4.640 1.00 1.04 H new ATOM 0 HD3 ARG A 29 3.258 9.201 3.776 1.00 1.04 H new ATOM 0 HE ARG A 29 3.649 6.452 4.712 1.00 1.81 H new ATOM 0 HH11 ARG A 29 2.433 9.678 5.496 1.00 2.92 H new ATOM 0 HH12 ARG A 29 1.370 9.091 6.779 1.00 2.92 H new ATOM 0 HH21 ARG A 29 2.301 5.715 6.381 1.00 3.61 H new ATOM 0 HH22 ARG A 29 1.295 6.858 7.278 1.00 3.61 H new ATOM 478 N HIS A 30 4.439 4.334 1.166 1.00 0.13 N ATOM 479 CA HIS A 30 5.152 3.101 1.483 1.00 0.15 C ATOM 480 C HIS A 30 5.868 2.545 0.249 1.00 0.19 C ATOM 481 O HIS A 30 7.006 2.080 0.340 1.00 0.29 O ATOM 482 CB HIS A 30 4.162 2.078 2.062 1.00 0.21 C ATOM 483 CG HIS A 30 4.684 0.676 2.188 1.00 0.25 C ATOM 484 ND1 HIS A 30 5.604 0.262 3.126 1.00 0.31 N ATOM 485 CD2 HIS A 30 4.353 -0.430 1.481 1.00 0.33 C ATOM 486 CE1 HIS A 30 5.799 -1.057 2.955 1.00 0.41 C ATOM 487 NE2 HIS A 30 5.065 -1.524 1.962 1.00 0.43 N ATOM 0 H HIS A 30 3.424 4.235 1.150 1.00 0.13 H new ATOM 0 HA HIS A 30 5.919 3.313 2.228 1.00 0.15 H new ATOM 0 HB2 HIS A 30 3.847 2.420 3.048 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.273 2.061 1.432 1.00 0.21 H new ATOM 0 HD2 HIS A 30 3.644 -0.459 0.667 1.00 0.33 H new ATOM 0 HE1 HIS A 30 6.469 -1.657 3.553 1.00 0.41 H new ATOM 0 HE2 HIS A 30 5.028 -2.484 1.620 1.00 0.43 H new ATOM 495 N LEU A 31 5.206 2.598 -0.899 1.00 0.18 N ATOM 496 CA LEU A 31 5.803 2.133 -2.150 1.00 0.27 C ATOM 497 C LEU A 31 6.975 3.019 -2.556 1.00 0.33 C ATOM 498 O LEU A 31 7.989 2.533 -3.054 1.00 0.43 O ATOM 499 CB LEU A 31 4.757 2.086 -3.272 1.00 0.31 C ATOM 500 CG LEU A 31 3.970 0.771 -3.396 1.00 0.35 C ATOM 501 CD1 LEU A 31 4.877 -0.359 -3.855 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.308 0.401 -2.080 1.00 0.28 C ATOM 0 H LEU A 31 4.256 2.957 -0.993 1.00 0.18 H new ATOM 0 HA LEU A 31 6.176 1.122 -1.985 1.00 0.27 H new ATOM 0 HB2 LEU A 31 4.048 2.899 -3.117 1.00 0.31 H new ATOM 0 HB3 LEU A 31 5.259 2.278 -4.220 1.00 0.31 H new ATOM 0 HG LEU A 31 3.191 0.924 -4.143 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.299 -1.280 -3.936 1.00 0.49 H new ATOM 0 HD12 LEU A 31 5.303 -0.112 -4.827 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.680 -0.497 -3.132 1.00 0.49 H new ATOM 0 HD21 LEU A 31 2.759 -0.533 -2.199 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.071 0.278 -1.311 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.619 1.192 -1.784 1.00 0.28 H new ATOM 514 N ARG A 32 6.840 4.317 -2.318 1.00 0.35 N ATOM 515 CA ARG A 32 7.909 5.267 -2.605 1.00 0.51 C ATOM 516 C ARG A 32 9.087 5.047 -1.657 1.00 0.67 C ATOM 517 O ARG A 32 10.232 5.381 -1.973 1.00 0.85 O ATOM 518 CB ARG A 32 7.384 6.699 -2.468 1.00 0.64 C ATOM 519 CG ARG A 32 8.397 7.771 -2.841 1.00 1.23 C ATOM 520 CD ARG A 32 7.875 9.162 -2.516 1.00 1.57 C ATOM 521 NE ARG A 32 6.638 9.477 -3.234 1.00 2.21 N ATOM 522 CZ ARG A 32 5.451 9.652 -2.646 1.00 3.03 C ATOM 523 NH1 ARG A 32 5.314 9.485 -1.335 1.00 3.30 N ATOM 524 NH2 ARG A 32 4.394 9.986 -3.374 1.00 4.00 N ATOM 0 H ARG A 32 5.998 4.738 -1.926 1.00 0.35 H new ATOM 0 HA ARG A 32 8.253 5.109 -3.627 1.00 0.51 H new ATOM 0 HB2 ARG A 32 6.502 6.813 -3.098 1.00 0.64 H new ATOM 0 HB3 ARG A 32 7.063 6.860 -1.439 1.00 0.64 H new ATOM 0 HG2 ARG A 32 9.329 7.596 -2.304 1.00 1.23 H new ATOM 0 HG3 ARG A 32 8.624 7.705 -3.905 1.00 1.23 H new ATOM 0 HD2 ARG A 32 7.699 9.239 -1.443 1.00 1.57 H new ATOM 0 HD3 ARG A 32 8.636 9.901 -2.768 1.00 1.57 H new ATOM 0 HE ARG A 32 6.686 9.569 -4.249 1.00 2.21 H new ATOM 0 HH11 ARG A 32 6.119 9.221 -0.768 1.00 3.30 H new ATOM 0 HH12 ARG A 32 4.403 9.621 -0.896 1.00 3.30 H new ATOM 0 HH21 ARG A 32 4.487 10.109 -4.382 1.00 4.00 H new ATOM 0 HH22 ARG A 32 3.488 10.120 -2.926 1.00 4.00 H new ATOM 538 N SER A 33 8.802 4.451 -0.504 1.00 0.72 N ATOM 539 CA SER A 33 9.816 4.214 0.513 1.00 0.97 C ATOM 540 C SER A 33 10.654 2.975 0.176 1.00 1.08 C ATOM 541 O SER A 33 11.432 2.491 1.000 1.00 1.61 O ATOM 542 CB SER A 33 9.155 4.064 1.889 1.00 1.08 C ATOM 543 OG SER A 33 10.107 4.159 2.938 1.00 1.67 O ATOM 0 H SER A 33 7.870 4.122 -0.251 1.00 0.72 H new ATOM 0 HA SER A 33 10.487 5.072 0.538 1.00 0.97 H new ATOM 0 HB2 SER A 33 8.396 4.836 2.015 1.00 1.08 H new ATOM 0 HB3 SER A 33 8.645 3.102 1.946 1.00 1.08 H new ATOM 0 HG SER A 33 10.900 3.632 2.708 1.00 1.67 H new ATOM 549 N ARG A 34 10.496 2.464 -1.042 1.00 1.04 N ATOM 550 CA ARG A 34 11.344 1.379 -1.531 1.00 1.27 C ATOM 551 C ARG A 34 12.723 1.922 -1.886 1.00 1.81 C ATOM 552 O ARG A 34 13.661 1.170 -2.151 1.00 2.50 O ATOM 553 CB ARG A 34 10.716 0.699 -2.751 1.00 1.17 C ATOM 554 CG ARG A 34 9.480 -0.118 -2.422 1.00 1.32 C ATOM 555 CD ARG A 34 8.891 -0.770 -3.664 1.00 1.95 C ATOM 556 NE ARG A 34 8.382 0.215 -4.617 1.00 2.60 N ATOM 557 CZ ARG A 34 7.976 -0.085 -5.851 1.00 3.38 C ATOM 558 NH1 ARG A 34 8.048 -1.335 -6.292 1.00 3.63 N ATOM 559 NH2 ARG A 34 7.501 0.865 -6.644 1.00 4.29 N ATOM 0 H ARG A 34 9.791 2.782 -1.707 1.00 1.04 H new ATOM 0 HA ARG A 34 11.441 0.635 -0.741 1.00 1.27 H new ATOM 0 HB2 ARG A 34 10.453 1.460 -3.486 1.00 1.17 H new ATOM 0 HB3 ARG A 34 11.457 0.049 -3.216 1.00 1.17 H new ATOM 0 HG2 ARG A 34 9.735 -0.887 -1.693 1.00 1.32 H new ATOM 0 HG3 ARG A 34 8.732 0.525 -1.958 1.00 1.32 H new ATOM 0 HD2 ARG A 34 9.653 -1.381 -4.148 1.00 1.95 H new ATOM 0 HD3 ARG A 34 8.083 -1.441 -3.372 1.00 1.95 H new ATOM 0 HE ARG A 34 8.335 1.190 -4.320 1.00 2.60 H new ATOM 0 HH11 ARG A 34 8.415 -2.069 -5.686 1.00 3.63 H new ATOM 0 HH12 ARG A 34 7.737 -1.561 -7.237 1.00 3.63 H new ATOM 0 HH21 ARG A 34 7.446 1.827 -6.310 1.00 4.29 H new ATOM 0 HH22 ARG A 34 7.191 0.634 -7.588 1.00 4.29 H new ATOM 573 N ARG A 35 12.825 3.244 -1.873 1.00 2.21 N ATOM 574 CA ARG A 35 14.064 3.949 -2.173 1.00 2.88 C ATOM 575 C ARG A 35 15.129 3.676 -1.109 1.00 3.25 C ATOM 576 O ARG A 35 16.327 3.797 -1.367 1.00 3.87 O ATOM 577 CB ARG A 35 13.766 5.449 -2.249 1.00 3.70 C ATOM 578 CG ARG A 35 14.967 6.322 -2.565 1.00 4.47 C ATOM 579 CD ARG A 35 14.577 7.791 -2.572 1.00 5.37 C ATOM 580 NE ARG A 35 15.719 8.665 -2.822 1.00 6.07 N ATOM 581 CZ ARG A 35 15.748 9.959 -2.507 1.00 7.01 C ATOM 582 NH1 ARG A 35 14.700 10.527 -1.924 1.00 7.39 N ATOM 583 NH2 ARG A 35 16.822 10.685 -2.779 1.00 7.82 N ATOM 0 H ARG A 35 12.044 3.862 -1.652 1.00 2.21 H new ATOM 0 HA ARG A 35 14.455 3.594 -3.127 1.00 2.88 H new ATOM 0 HB2 ARG A 35 13.003 5.615 -3.010 1.00 3.70 H new ATOM 0 HB3 ARG A 35 13.342 5.769 -1.297 1.00 3.70 H new ATOM 0 HG2 ARG A 35 15.750 6.152 -1.826 1.00 4.47 H new ATOM 0 HG3 ARG A 35 15.379 6.045 -3.536 1.00 4.47 H new ATOM 0 HD2 ARG A 35 13.819 7.960 -3.336 1.00 5.37 H new ATOM 0 HD3 ARG A 35 14.127 8.050 -1.614 1.00 5.37 H new ATOM 0 HE ARG A 35 16.544 8.261 -3.264 1.00 6.07 H new ATOM 0 HH11 ARG A 35 13.870 9.973 -1.716 1.00 7.39 H new ATOM 0 HH12 ARG A 35 14.725 11.518 -1.684 1.00 7.39 H new ATOM 0 HH21 ARG A 35 17.628 10.253 -3.230 1.00 7.82 H new ATOM 0 HH22 ARG A 35 16.843 11.676 -2.537 1.00 7.82 H new ATOM 597 N GLU A 36 14.688 3.293 0.081 1.00 3.49 N ATOM 598 CA GLU A 36 15.593 3.128 1.211 1.00 4.47 C ATOM 599 C GLU A 36 15.703 1.666 1.631 1.00 5.10 C ATOM 600 O GLU A 36 15.975 1.365 2.791 1.00 5.78 O ATOM 601 CB GLU A 36 15.106 3.972 2.389 1.00 5.02 C ATOM 602 CG GLU A 36 14.948 5.445 2.054 1.00 4.91 C ATOM 603 CD GLU A 36 14.389 6.247 3.209 1.00 5.70 C ATOM 604 OE1 GLU A 36 13.160 6.207 3.427 1.00 6.08 O ATOM 605 OE2 GLU A 36 15.173 6.928 3.899 1.00 6.23 O ATOM 0 H GLU A 36 13.710 3.091 0.289 1.00 3.49 H new ATOM 0 HA GLU A 36 16.583 3.463 0.902 1.00 4.47 H new ATOM 0 HB2 GLU A 36 14.149 3.581 2.735 1.00 5.02 H new ATOM 0 HB3 GLU A 36 15.809 3.869 3.215 1.00 5.02 H new ATOM 0 HG2 GLU A 36 15.916 5.855 1.767 1.00 4.91 H new ATOM 0 HG3 GLU A 36 14.290 5.549 1.192 1.00 4.91 H new ATOM 612 N GLN A 37 15.498 0.759 0.690 1.00 5.24 N ATOM 613 CA GLN A 37 15.553 -0.665 0.993 1.00 6.13 C ATOM 614 C GLN A 37 16.907 -1.255 0.613 1.00 6.51 C ATOM 615 O GLN A 37 17.725 -0.598 -0.033 1.00 6.82 O ATOM 616 CB GLN A 37 14.442 -1.417 0.258 1.00 6.67 C ATOM 617 CG GLN A 37 13.038 -1.026 0.690 1.00 6.99 C ATOM 618 CD GLN A 37 11.961 -1.781 -0.071 1.00 7.67 C ATOM 619 OE1 GLN A 37 12.256 -2.155 -1.306 1.00 8.07 O flip ATOM 620 NE2 GLN A 37 10.872 -2.025 0.449 1.00 8.10 N flip ATOM 0 H GLN A 37 15.293 0.979 -0.285 1.00 5.24 H new ATOM 0 HA GLN A 37 15.411 -0.778 2.068 1.00 6.13 H new ATOM 0 HB2 GLN A 37 14.544 -1.239 -0.813 1.00 6.67 H new ATOM 0 HB3 GLN A 37 14.575 -2.487 0.417 1.00 6.67 H new ATOM 0 HG2 GLN A 37 12.924 -1.216 1.757 1.00 6.99 H new ATOM 0 HG3 GLN A 37 12.901 0.045 0.540 1.00 6.99 H new ATOM 0 HE21 GLN A 37 10.683 -1.720 1.404 1.00 8.10 H new ATOM 0 HE22 GLN A 37 10.159 -2.532 -0.075 1.00 8.10 H new ATOM 629 N LYS A 38 17.137 -2.492 1.027 1.00 6.85 N ATOM 630 CA LYS A 38 18.345 -3.216 0.668 1.00 7.56 C ATOM 631 C LYS A 38 17.995 -4.655 0.295 1.00 8.08 C ATOM 632 O LYS A 38 17.721 -5.487 1.160 1.00 8.39 O ATOM 633 CB LYS A 38 19.368 -3.177 1.815 1.00 8.06 C ATOM 634 CG LYS A 38 18.822 -3.640 3.160 1.00 8.44 C ATOM 635 CD LYS A 38 19.882 -3.594 4.253 1.00 9.02 C ATOM 636 CE LYS A 38 21.008 -4.592 4.004 1.00 9.65 C ATOM 637 NZ LYS A 38 20.546 -6.003 4.090 1.00 10.19 N ATOM 0 H LYS A 38 16.494 -3.019 1.618 1.00 6.85 H new ATOM 0 HA LYS A 38 18.801 -2.733 -0.196 1.00 7.56 H new ATOM 0 HB2 LYS A 38 20.220 -3.802 1.548 1.00 8.06 H new ATOM 0 HB3 LYS A 38 19.741 -2.158 1.919 1.00 8.06 H new ATOM 0 HG2 LYS A 38 17.979 -3.010 3.445 1.00 8.44 H new ATOM 0 HG3 LYS A 38 18.442 -4.657 3.066 1.00 8.44 H new ATOM 0 HD2 LYS A 38 20.297 -2.588 4.313 1.00 9.02 H new ATOM 0 HD3 LYS A 38 19.418 -3.805 5.216 1.00 9.02 H new ATOM 0 HE2 LYS A 38 21.437 -4.413 3.018 1.00 9.65 H new ATOM 0 HE3 LYS A 38 21.803 -4.428 4.732 1.00 9.65 H new ATOM 0 HZ1 LYS A 38 20.955 -6.451 4.935 1.00 10.19 H new ATOM 0 HZ2 LYS A 38 19.508 -6.025 4.154 1.00 10.19 H new ATOM 0 HZ3 LYS A 38 20.851 -6.521 3.241 1.00 10.19 H new ATOM 651 N PRO A 39 17.968 -4.942 -1.022 1.00 8.48 N ATOM 652 CA PRO A 39 17.654 -6.274 -1.557 1.00 9.26 C ATOM 653 C PRO A 39 18.413 -7.395 -0.853 1.00 9.99 C ATOM 654 O PRO A 39 17.839 -8.437 -0.534 1.00 10.40 O ATOM 655 CB PRO A 39 18.086 -6.171 -3.020 1.00 9.76 C ATOM 656 CG PRO A 39 17.905 -4.733 -3.360 1.00 9.30 C ATOM 657 CD PRO A 39 18.220 -3.966 -2.103 1.00 8.53 C ATOM 0 HA PRO A 39 16.603 -6.527 -1.418 1.00 9.26 H new ATOM 0 HB2 PRO A 39 19.122 -6.483 -3.151 1.00 9.76 H new ATOM 0 HB3 PRO A 39 17.477 -6.810 -3.660 1.00 9.76 H new ATOM 0 HG2 PRO A 39 18.568 -4.438 -4.173 1.00 9.30 H new ATOM 0 HG3 PRO A 39 16.886 -4.536 -3.692 1.00 9.30 H new ATOM 0 HD2 PRO A 39 19.253 -3.618 -2.095 1.00 8.53 H new ATOM 0 HD3 PRO A 39 17.586 -3.085 -2.002 1.00 8.53 H new ATOM 665 N HIS A 40 19.703 -7.182 -0.616 1.00 10.38 N ATOM 666 CA HIS A 40 20.507 -8.143 0.124 1.00 11.26 C ATOM 667 C HIS A 40 21.727 -7.458 0.729 1.00 12.05 C ATOM 668 O HIS A 40 21.840 -7.354 1.949 1.00 12.77 O ATOM 669 CB HIS A 40 20.935 -9.305 -0.779 1.00 11.61 C ATOM 670 CG HIS A 40 21.602 -10.428 -0.041 1.00 11.82 C ATOM 671 ND1 HIS A 40 20.901 -11.450 0.559 1.00 12.20 N ATOM 672 CD2 HIS A 40 22.910 -10.682 0.197 1.00 11.94 C ATOM 673 CE1 HIS A 40 21.747 -12.281 1.137 1.00 12.51 C ATOM 674 NE2 HIS A 40 22.972 -11.840 0.932 1.00 12.36 N ATOM 0 H HIS A 40 20.212 -6.354 -0.926 1.00 10.38 H new ATOM 0 HA HIS A 40 19.899 -8.549 0.933 1.00 11.26 H new ATOM 0 HB2 HIS A 40 20.058 -9.693 -1.297 1.00 11.61 H new ATOM 0 HB3 HIS A 40 21.616 -8.929 -1.542 1.00 11.61 H new ATOM 0 HD2 HIS A 40 23.748 -10.085 -0.130 1.00 11.94 H new ATOM 0 HE1 HIS A 40 21.481 -13.172 1.686 1.00 12.51 H new ATOM 0 HE2 HIS A 40 23.827 -12.286 1.265 1.00 12.36 H new ATOM 683 N LYS A 41 22.618 -6.986 -0.142 1.00 12.07 N ATOM 684 CA LYS A 41 23.845 -6.304 0.268 1.00 12.96 C ATOM 685 C LYS A 41 24.750 -7.248 1.056 1.00 13.36 C ATOM 686 O LYS A 41 25.550 -7.966 0.421 1.00 13.65 O ATOM 687 CB LYS A 41 23.521 -5.047 1.085 1.00 13.23 C ATOM 688 CG LYS A 41 24.733 -4.188 1.403 1.00 13.79 C ATOM 689 CD LYS A 41 24.331 -2.928 2.149 1.00 14.17 C ATOM 690 CE LYS A 41 25.527 -2.030 2.430 1.00 14.54 C ATOM 691 NZ LYS A 41 26.500 -2.660 3.362 1.00 14.94 N ATOM 692 OXT LYS A 41 24.657 -7.280 2.303 1.00 13.53 O ATOM 0 H LYS A 41 22.509 -7.066 -1.153 1.00 12.07 H new ATOM 0 HA LYS A 41 24.380 -5.994 -0.630 1.00 12.96 H new ATOM 0 HB2 LYS A 41 22.796 -4.446 0.536 1.00 13.23 H new ATOM 0 HB3 LYS A 41 23.045 -5.346 2.019 1.00 13.23 H new ATOM 0 HG2 LYS A 41 25.440 -4.760 2.004 1.00 13.79 H new ATOM 0 HG3 LYS A 41 25.244 -3.919 0.479 1.00 13.79 H new ATOM 0 HD2 LYS A 41 23.594 -2.379 1.563 1.00 14.17 H new ATOM 0 HD3 LYS A 41 23.852 -3.200 3.090 1.00 14.17 H new ATOM 0 HE2 LYS A 41 26.028 -1.792 1.492 1.00 14.54 H new ATOM 0 HE3 LYS A 41 25.179 -1.088 2.854 1.00 14.54 H new ATOM 0 HZ1 LYS A 41 27.234 -1.969 3.616 1.00 14.94 H new ATOM 0 HZ2 LYS A 41 26.005 -2.972 4.222 1.00 14.94 H new ATOM 0 HZ3 LYS A 41 26.942 -3.481 2.900 1.00 14.94 H new TER 706 LYS A 41 HETATM 707 ZN ZN A 101 6.485 -2.275 0.751 1.00 0.60 ZN