USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 247 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 ASN : amide:sc= -0.167 K(o=-1,f=-12!) USER MOD Set 1.2: A 30 ASN : amide:sc= -0.832 K(o=-1,f=-11!) USER MOD Single : A 8 GLN :FLIP amide:sc= -0.0168 F(o=-0.61,f=-0.017) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.61 F(o=-1.8,f=-0.61) USER MOD Single : A 14 THR OG1 : rot -53:sc= 0.119 USER MOD Single : A 15 GLN : amide:sc=-0.000522 X(o=-0.00052,f=-0.11) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -2.56 X(o=-2.6,f=-2.3) USER MOD Single : A 32 HIS : no HE2:sc= -0.0204 X(o=-0.02,f=-0.077) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -1.537 -9.200 3.422 1.00 0.00 N ATOM 22 CA CYS A 3 -1.404 -8.177 2.394 1.00 0.00 C ATOM 23 C CYS A 3 -2.034 -6.867 2.852 1.00 0.00 C ATOM 24 O CYS A 3 -2.752 -6.826 3.851 1.00 0.00 O ATOM 25 CB CYS A 3 -2.052 -8.642 1.086 1.00 0.00 C ATOM 26 SG CYS A 3 -3.828 -9.034 1.224 1.00 0.00 S ATOM 0 HA CYS A 3 -0.341 -8.009 2.219 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.921 -7.865 0.333 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.524 -9.525 0.727 1.00 0.00 H new ATOM 31 N VAL A 4 -1.762 -5.801 2.112 1.00 0.00 N ATOM 32 CA VAL A 4 -2.297 -4.489 2.429 1.00 0.00 C ATOM 33 C VAL A 4 -3.649 -4.278 1.741 1.00 0.00 C ATOM 34 O VAL A 4 -3.777 -4.525 0.547 1.00 0.00 O ATOM 35 CB VAL A 4 -1.316 -3.392 1.980 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.869 -2.004 2.266 1.00 0.00 C ATOM 37 CG2 VAL A 4 0.029 -3.589 2.658 1.00 0.00 C ATOM 0 H VAL A 4 -1.169 -5.823 1.282 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.436 -4.429 3.508 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.181 -3.473 0.901 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.152 -1.252 1.937 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.808 -1.869 1.730 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.043 -1.895 3.336 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.717 -2.808 2.335 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.097 -3.536 3.739 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.434 -4.564 2.387 1.00 0.00 H new ATOM 47 N PRO A 5 -4.679 -3.809 2.469 1.00 0.00 N ATOM 48 CA PRO A 5 -5.996 -3.578 1.874 1.00 0.00 C ATOM 49 C PRO A 5 -5.965 -2.447 0.852 1.00 0.00 C ATOM 50 O PRO A 5 -5.364 -1.392 1.085 1.00 0.00 O ATOM 51 CB PRO A 5 -6.889 -3.201 3.065 1.00 0.00 C ATOM 52 CG PRO A 5 -6.103 -3.550 4.287 1.00 0.00 C ATOM 53 CD PRO A 5 -4.657 -3.458 3.897 1.00 0.00 C ATOM 0 HA PRO A 5 -6.354 -4.454 1.333 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.136 -2.139 3.048 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.831 -3.748 3.036 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.330 -2.865 5.104 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.349 -4.553 4.634 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.257 -2.457 4.061 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.039 -4.147 4.473 1.00 0.00 H new ATOM 61 N VAL A 6 -6.626 -2.659 -0.282 1.00 0.00 N ATOM 62 CA VAL A 6 -6.676 -1.654 -1.325 1.00 0.00 C ATOM 63 C VAL A 6 -7.280 -0.373 -0.781 1.00 0.00 C ATOM 64 O VAL A 6 -8.089 -0.403 0.145 1.00 0.00 O ATOM 65 CB VAL A 6 -7.472 -2.152 -2.545 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.558 -1.081 -3.623 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.827 -3.410 -3.098 1.00 0.00 C ATOM 0 H VAL A 6 -7.132 -3.518 -0.497 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.657 -1.454 -1.656 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.488 -2.380 -2.224 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.126 -1.463 -4.471 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.056 -0.199 -3.221 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.554 -0.813 -3.950 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.393 -3.760 -3.961 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.803 -3.191 -3.400 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.821 -4.184 -2.330 1.00 0.00 H new ATOM 77 N ASP A 7 -6.848 0.749 -1.337 1.00 0.00 N ATOM 78 CA ASP A 7 -7.297 2.057 -0.901 1.00 0.00 C ATOM 79 C ASP A 7 -6.663 2.429 0.442 1.00 0.00 C ATOM 80 O ASP A 7 -6.988 3.470 1.013 1.00 0.00 O ATOM 81 CB ASP A 7 -8.822 2.112 -0.806 1.00 0.00 C ATOM 82 CG ASP A 7 -9.499 1.588 -2.058 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.071 1.970 -3.168 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.456 0.796 -1.930 1.00 0.00 O ATOM 0 H ASP A 7 -6.176 0.775 -2.104 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.977 2.785 -1.647 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.151 1.528 0.053 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.135 3.141 -0.630 1.00 0.00 H new ATOM 89 N GLN A 8 -5.741 1.590 0.946 1.00 0.00 N ATOM 90 CA GLN A 8 -5.076 1.876 2.205 1.00 0.00 C ATOM 91 C GLN A 8 -3.581 2.088 1.980 1.00 0.00 C ATOM 92 O GLN A 8 -3.021 1.592 1.002 1.00 0.00 O ATOM 93 CB GLN A 8 -5.298 0.746 3.211 1.00 0.00 C ATOM 94 CG GLN A 8 -6.759 0.367 3.386 1.00 0.00 C ATOM 95 CD GLN A 8 -7.594 1.506 3.940 1.00 0.00 C ATOM 96 OE1 GLN A 8 -8.389 2.130 3.077 1.00 0.00 O flip ATOM 97 NE2 GLN A 8 -7.525 1.821 5.127 1.00 0.00 N flip ATOM 0 H GLN A 8 -5.450 0.721 0.498 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.507 2.790 2.614 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.739 -0.132 2.887 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.890 1.045 4.177 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.168 0.056 2.425 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.831 -0.490 4.055 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.900 1.314 5.754 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.092 2.589 5.485 1.00 0.00 H new ATOM 106 N PRO A 9 -2.910 2.841 2.870 1.00 0.00 N ATOM 107 CA PRO A 9 -1.479 3.116 2.736 1.00 0.00 C ATOM 108 C PRO A 9 -0.615 1.872 2.866 1.00 0.00 C ATOM 109 O PRO A 9 -0.882 0.993 3.686 1.00 0.00 O ATOM 110 CB PRO A 9 -1.178 4.091 3.874 1.00 0.00 C ATOM 111 CG PRO A 9 -2.286 3.907 4.855 1.00 0.00 C ATOM 112 CD PRO A 9 -3.490 3.492 4.061 1.00 0.00 C ATOM 0 HA PRO A 9 -1.251 3.512 1.746 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.211 3.878 4.329 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.140 5.118 3.512 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.028 3.149 5.594 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.480 4.831 5.400 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.125 2.807 4.623 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.107 4.349 3.790 1.00 0.00 H new ATOM 120 N CYS A 10 0.429 1.823 2.055 1.00 0.00 N ATOM 121 CA CYS A 10 1.364 0.707 2.063 1.00 0.00 C ATOM 122 C CYS A 10 2.796 1.211 2.194 1.00 0.00 C ATOM 123 O CYS A 10 3.034 2.413 2.310 1.00 0.00 O ATOM 124 CB CYS A 10 1.218 -0.127 0.789 1.00 0.00 C ATOM 125 SG CYS A 10 1.076 0.858 -0.739 1.00 0.00 S ATOM 0 H CYS A 10 0.653 2.550 1.376 1.00 0.00 H new ATOM 0 HA CYS A 10 1.133 0.077 2.922 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.079 -0.790 0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.336 -0.761 0.882 1.00 0.00 H new ATOM 130 N SER A 11 3.743 0.284 2.172 1.00 0.00 N ATOM 131 CA SER A 11 5.155 0.628 2.284 1.00 0.00 C ATOM 132 C SER A 11 6.001 -0.238 1.357 1.00 0.00 C ATOM 133 O SER A 11 5.570 -1.308 0.927 1.00 0.00 O ATOM 134 CB SER A 11 5.628 0.464 3.729 1.00 0.00 C ATOM 135 OG SER A 11 6.567 1.467 4.076 1.00 0.00 O ATOM 0 H SER A 11 3.559 -0.715 2.077 1.00 0.00 H new ATOM 0 HA SER A 11 5.275 1.670 1.987 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.773 0.514 4.403 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.078 -0.520 3.858 1.00 0.00 H new ATOM 0 HG SER A 11 6.852 1.341 5.005 1.00 0.00 H new ATOM 141 N LEU A 12 7.207 0.230 1.054 1.00 0.00 N ATOM 142 CA LEU A 12 8.113 -0.505 0.176 1.00 0.00 C ATOM 143 C LEU A 12 8.798 -1.661 0.909 1.00 0.00 C ATOM 144 O LEU A 12 9.363 -2.553 0.275 1.00 0.00 O ATOM 145 CB LEU A 12 9.168 0.431 -0.425 1.00 0.00 C ATOM 146 CG LEU A 12 9.777 1.455 0.537 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.300 0.776 1.794 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.891 2.226 -0.152 1.00 0.00 C ATOM 0 H LEU A 12 7.580 1.113 1.402 1.00 0.00 H new ATOM 0 HA LEU A 12 7.510 -0.925 -0.629 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.974 -0.177 -0.836 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.717 0.968 -1.259 1.00 0.00 H new ATOM 0 HG LEU A 12 8.995 2.155 0.831 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.727 1.525 2.461 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.480 0.265 2.300 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.067 0.051 1.523 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.316 2.951 0.543 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.668 1.533 -0.473 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.489 2.748 -1.020 1.00 0.00 H new ATOM 160 N ASN A 13 8.750 -1.649 2.242 1.00 0.00 N ATOM 161 CA ASN A 13 9.370 -2.703 3.036 1.00 0.00 C ATOM 162 C ASN A 13 8.325 -3.602 3.704 1.00 0.00 C ATOM 163 O ASN A 13 8.665 -4.417 4.561 1.00 0.00 O ATOM 164 CB ASN A 13 10.282 -2.090 4.101 1.00 0.00 C ATOM 165 CG ASN A 13 11.688 -1.850 3.589 1.00 0.00 C ATOM 166 OD1 ASN A 13 12.119 -0.594 3.607 1.00 0.00 O flip ATOM 167 ND2 ASN A 13 12.381 -2.783 3.184 1.00 0.00 N flip ATOM 0 H ASN A 13 8.289 -0.923 2.790 1.00 0.00 H new ATOM 0 HA ASN A 13 9.959 -3.321 2.359 1.00 0.00 H new ATOM 0 HB2 ASN A 13 9.856 -1.146 4.441 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.321 -2.752 4.966 1.00 0.00 H new ATOM 0 HD21 ASN A 13 12.010 -3.733 3.188 1.00 0.00 H new ATOM 0 HD22 ASN A 13 13.326 -2.606 2.845 1.00 0.00 H new ATOM 174 N THR A 14 7.057 -3.456 3.317 1.00 0.00 N ATOM 175 CA THR A 14 5.989 -4.263 3.893 1.00 0.00 C ATOM 176 C THR A 14 5.446 -5.255 2.871 1.00 0.00 C ATOM 177 O THR A 14 5.969 -5.374 1.764 1.00 0.00 O ATOM 178 CB THR A 14 4.859 -3.364 4.400 1.00 0.00 C ATOM 179 OG1 THR A 14 4.233 -2.692 3.322 1.00 0.00 O ATOM 180 CG2 THR A 14 5.325 -2.315 5.386 1.00 0.00 C ATOM 0 H THR A 14 6.749 -2.789 2.610 1.00 0.00 H new ATOM 0 HA THR A 14 6.402 -4.823 4.732 1.00 0.00 H new ATOM 0 HB THR A 14 4.163 -4.032 4.908 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.911 -2.228 2.788 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.475 -1.712 5.705 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.770 -2.803 6.253 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.067 -1.673 4.911 1.00 0.00 H new ATOM 188 N GLN A 15 4.392 -5.967 3.253 1.00 0.00 N ATOM 189 CA GLN A 15 3.770 -6.951 2.379 1.00 0.00 C ATOM 190 C GLN A 15 3.031 -6.269 1.226 1.00 0.00 C ATOM 191 O GLN A 15 2.628 -5.112 1.343 1.00 0.00 O ATOM 192 CB GLN A 15 2.801 -7.817 3.183 1.00 0.00 C ATOM 193 CG GLN A 15 3.404 -8.385 4.457 1.00 0.00 C ATOM 194 CD GLN A 15 3.837 -9.829 4.304 1.00 0.00 C ATOM 195 OE1 GLN A 15 3.056 -10.682 3.882 1.00 0.00 O ATOM 196 NE2 GLN A 15 5.088 -10.111 4.647 1.00 0.00 N ATOM 0 H GLN A 15 3.949 -5.879 4.168 1.00 0.00 H new ATOM 0 HA GLN A 15 4.553 -7.581 1.956 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.924 -7.223 3.440 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.457 -8.640 2.556 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.263 -7.781 4.748 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.675 -8.312 5.264 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.701 -9.372 4.992 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.436 -11.066 4.565 1.00 0.00 H new ATOM 205 N PRO A 16 2.835 -6.975 0.092 1.00 0.00 N ATOM 206 CA PRO A 16 2.134 -6.413 -1.068 1.00 0.00 C ATOM 207 C PRO A 16 0.693 -6.047 -0.736 1.00 0.00 C ATOM 208 O PRO A 16 0.254 -6.197 0.403 1.00 0.00 O ATOM 209 CB PRO A 16 2.176 -7.542 -2.106 1.00 0.00 C ATOM 210 CG PRO A 16 2.425 -8.782 -1.319 1.00 0.00 C ATOM 211 CD PRO A 16 3.269 -8.364 -0.151 1.00 0.00 C ATOM 0 HA PRO A 16 2.597 -5.490 -1.417 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.238 -7.606 -2.657 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.965 -7.375 -2.839 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.488 -9.227 -0.985 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.937 -9.532 -1.922 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.097 -8.998 0.719 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.333 -8.420 -0.381 1.00 0.00 H new ATOM 219 N CYS A 17 -0.041 -5.566 -1.734 1.00 0.00 N ATOM 220 CA CYS A 17 -1.432 -5.181 -1.536 1.00 0.00 C ATOM 221 C CYS A 17 -2.363 -6.375 -1.716 1.00 0.00 C ATOM 222 O CYS A 17 -1.928 -7.475 -2.056 1.00 0.00 O ATOM 223 CB CYS A 17 -1.825 -4.061 -2.501 1.00 0.00 C ATOM 224 SG CYS A 17 -0.757 -2.587 -2.410 1.00 0.00 S ATOM 0 H CYS A 17 0.304 -5.434 -2.685 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.533 -4.817 -0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.803 -4.450 -3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.853 -3.764 -2.296 1.00 0.00 H new ATOM 229 N CYS A 18 -3.646 -6.143 -1.473 1.00 0.00 N ATOM 230 CA CYS A 18 -4.660 -7.181 -1.592 1.00 0.00 C ATOM 231 C CYS A 18 -5.468 -7.003 -2.872 1.00 0.00 C ATOM 232 O CYS A 18 -5.390 -5.967 -3.529 1.00 0.00 O ATOM 233 CB CYS A 18 -5.593 -7.141 -0.378 1.00 0.00 C ATOM 234 SG CYS A 18 -4.734 -7.217 1.228 1.00 0.00 S ATOM 0 H CYS A 18 -4.012 -5.234 -1.189 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.159 -8.148 -1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.184 -6.226 -0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.292 -7.975 -0.443 1.00 0.00 H new ATOM 239 N ASP A 19 -6.245 -8.022 -3.223 1.00 0.00 N ATOM 240 CA ASP A 19 -7.072 -7.979 -4.428 1.00 0.00 C ATOM 241 C ASP A 19 -6.232 -7.657 -5.662 1.00 0.00 C ATOM 242 O ASP A 19 -6.712 -7.035 -6.610 1.00 0.00 O ATOM 243 CB ASP A 19 -8.184 -6.940 -4.272 1.00 0.00 C ATOM 244 CG ASP A 19 -9.345 -7.456 -3.444 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.108 -8.288 -2.542 1.00 0.00 O ATOM 246 OD2 ASP A 19 -10.491 -7.030 -3.697 1.00 0.00 O ATOM 0 H ASP A 19 -6.321 -8.889 -2.691 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.517 -8.965 -4.563 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.777 -6.044 -3.804 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.546 -6.648 -5.258 1.00 0.00 H new ATOM 251 N ASP A 20 -4.973 -8.086 -5.640 1.00 0.00 N ATOM 252 CA ASP A 20 -4.057 -7.847 -6.750 1.00 0.00 C ATOM 253 C ASP A 20 -3.786 -6.356 -6.925 1.00 0.00 C ATOM 254 O ASP A 20 -3.648 -5.867 -8.047 1.00 0.00 O ATOM 255 CB ASP A 20 -4.616 -8.434 -8.047 1.00 0.00 C ATOM 256 CG ASP A 20 -5.123 -9.852 -7.869 1.00 0.00 C ATOM 257 OD1 ASP A 20 -6.191 -10.027 -7.244 1.00 0.00 O ATOM 258 OD2 ASP A 20 -4.453 -10.788 -8.354 1.00 0.00 O ATOM 0 H ASP A 20 -4.563 -8.603 -4.862 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.115 -8.343 -6.517 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.429 -7.803 -8.407 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.840 -8.422 -8.812 1.00 0.00 H new ATOM 263 N ALA A 21 -3.705 -5.639 -5.809 1.00 0.00 N ATOM 264 CA ALA A 21 -3.443 -4.204 -5.841 1.00 0.00 C ATOM 265 C ALA A 21 -1.952 -3.928 -5.984 1.00 0.00 C ATOM 266 O ALA A 21 -1.136 -4.850 -5.999 1.00 0.00 O ATOM 267 CB ALA A 21 -3.982 -3.533 -4.586 1.00 0.00 C ATOM 0 H ALA A 21 -3.817 -6.027 -4.872 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.956 -3.788 -6.708 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.777 -2.463 -4.629 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.058 -3.694 -4.521 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.498 -3.961 -3.708 1.00 0.00 H new ATOM 273 N THR A 22 -1.602 -2.652 -6.088 1.00 0.00 N ATOM 274 CA THR A 22 -0.212 -2.250 -6.227 1.00 0.00 C ATOM 275 C THR A 22 0.076 -1.008 -5.389 1.00 0.00 C ATOM 276 O THR A 22 -0.755 -0.104 -5.297 1.00 0.00 O ATOM 277 CB THR A 22 0.110 -1.978 -7.697 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.151 -3.124 -8.488 1.00 0.00 O ATOM 279 CG2 THR A 22 1.548 -1.577 -7.930 1.00 0.00 C ATOM 0 H THR A 22 -2.265 -1.877 -6.078 1.00 0.00 H new ATOM 0 HA THR A 22 0.420 -3.062 -5.868 1.00 0.00 H new ATOM 0 HB THR A 22 -0.533 -1.146 -7.984 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.060 -2.930 -9.425 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.708 -1.399 -8.993 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.767 -0.666 -7.373 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.208 -2.376 -7.592 1.00 0.00 H new ATOM 287 N CYS A 23 1.259 -0.970 -4.785 1.00 0.00 N ATOM 288 CA CYS A 23 1.659 0.164 -3.963 1.00 0.00 C ATOM 289 C CYS A 23 2.134 1.308 -4.855 1.00 0.00 C ATOM 290 O CYS A 23 3.157 1.194 -5.531 1.00 0.00 O ATOM 291 CB CYS A 23 2.769 -0.258 -2.995 1.00 0.00 C ATOM 292 SG CYS A 23 2.942 0.817 -1.536 1.00 0.00 S ATOM 0 H CYS A 23 1.956 -1.711 -4.850 1.00 0.00 H new ATOM 0 HA CYS A 23 0.803 0.507 -3.382 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.574 -1.277 -2.660 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.717 -0.275 -3.533 1.00 0.00 H new ATOM 297 N THR A 24 1.372 2.399 -4.877 1.00 0.00 N ATOM 298 CA THR A 24 1.701 3.545 -5.711 1.00 0.00 C ATOM 299 C THR A 24 1.831 4.827 -4.891 1.00 0.00 C ATOM 300 O THR A 24 1.259 4.959 -3.810 1.00 0.00 O ATOM 301 CB THR A 24 0.630 3.723 -6.797 1.00 0.00 C ATOM 302 OG1 THR A 24 0.678 2.654 -7.725 1.00 0.00 O ATOM 303 CG2 THR A 24 0.758 5.015 -7.582 1.00 0.00 C ATOM 0 H THR A 24 0.522 2.511 -4.325 1.00 0.00 H new ATOM 0 HA THR A 24 2.668 3.352 -6.176 1.00 0.00 H new ATOM 0 HB THR A 24 -0.317 3.745 -6.257 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.012 2.783 -8.409 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.034 5.067 -8.329 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.672 5.863 -6.903 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.728 5.045 -8.079 1.00 0.00 H new ATOM 311 N GLN A 25 2.577 5.773 -5.450 1.00 0.00 N ATOM 312 CA GLN A 25 2.790 7.068 -4.829 1.00 0.00 C ATOM 313 C GLN A 25 1.536 7.930 -4.969 1.00 0.00 C ATOM 314 O GLN A 25 0.971 8.051 -6.056 1.00 0.00 O ATOM 315 CB GLN A 25 3.988 7.761 -5.484 1.00 0.00 C ATOM 316 CG GLN A 25 4.207 9.184 -5.009 1.00 0.00 C ATOM 317 CD GLN A 25 5.596 9.702 -5.327 1.00 0.00 C ATOM 318 OE1 GLN A 25 5.751 10.748 -5.957 1.00 0.00 O ATOM 319 NE2 GLN A 25 6.615 8.970 -4.891 1.00 0.00 N ATOM 0 H GLN A 25 3.050 5.660 -6.347 1.00 0.00 H new ATOM 0 HA GLN A 25 2.997 6.928 -3.768 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.887 7.178 -5.283 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.846 7.766 -6.565 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.466 9.835 -5.473 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.044 9.232 -3.932 1.00 0.00 H new ATOM 0 HE21 GLN A 25 6.440 8.109 -4.372 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.573 9.269 -5.075 1.00 0.00 H new ATOM 328 N GLU A 26 1.108 8.524 -3.863 1.00 0.00 N ATOM 329 CA GLU A 26 -0.077 9.373 -3.860 1.00 0.00 C ATOM 330 C GLU A 26 0.081 10.529 -2.877 1.00 0.00 C ATOM 331 O GLU A 26 1.122 10.675 -2.236 1.00 0.00 O ATOM 332 CB GLU A 26 -1.317 8.551 -3.503 1.00 0.00 C ATOM 333 CG GLU A 26 -1.515 7.335 -4.393 1.00 0.00 C ATOM 334 CD GLU A 26 -2.809 6.603 -4.099 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.744 7.239 -3.569 1.00 0.00 O ATOM 336 OE2 GLU A 26 -2.888 5.393 -4.399 1.00 0.00 O ATOM 0 H GLU A 26 1.564 8.434 -2.955 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.198 9.787 -4.861 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.240 8.224 -2.466 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.198 9.189 -3.572 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.508 7.648 -5.437 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.677 6.651 -4.260 1.00 0.00 H new ATOM 343 N ARG A 27 -0.959 11.349 -2.768 1.00 0.00 N ATOM 344 CA ARG A 27 -0.940 12.496 -1.867 1.00 0.00 C ATOM 345 C ARG A 27 -1.909 12.293 -0.706 1.00 0.00 C ATOM 346 O ARG A 27 -3.037 11.837 -0.899 1.00 0.00 O ATOM 347 CB ARG A 27 -1.301 13.773 -2.628 1.00 0.00 C ATOM 348 CG ARG A 27 -0.181 14.287 -3.521 1.00 0.00 C ATOM 349 CD ARG A 27 0.527 15.486 -2.908 1.00 0.00 C ATOM 350 NE ARG A 27 0.162 16.737 -3.572 1.00 0.00 N ATOM 351 CZ ARG A 27 0.444 17.017 -4.845 1.00 0.00 C ATOM 352 NH1 ARG A 27 1.097 16.141 -5.603 1.00 0.00 N ATOM 353 NH2 ARG A 27 0.073 18.180 -5.362 1.00 0.00 N ATOM 0 H ARG A 27 -1.827 11.240 -3.293 1.00 0.00 H new ATOM 0 HA ARG A 27 0.068 12.592 -1.463 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.184 13.585 -3.239 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.569 14.550 -1.912 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.541 13.489 -3.694 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.589 14.564 -4.493 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.278 15.552 -1.849 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.606 15.342 -2.973 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.339 17.439 -3.028 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.387 15.245 -5.212 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.308 16.365 -6.575 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.427 18.858 -4.786 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.287 18.397 -6.335 1.00 0.00 H new ATOM 367 N ASN A 28 -1.464 12.633 0.500 1.00 0.00 N ATOM 368 CA ASN A 28 -2.293 12.486 1.691 1.00 0.00 C ATOM 369 C ASN A 28 -3.010 13.793 2.021 1.00 0.00 C ATOM 370 O ASN A 28 -2.975 14.746 1.243 1.00 0.00 O ATOM 371 CB ASN A 28 -1.439 12.032 2.880 1.00 0.00 C ATOM 372 CG ASN A 28 -0.432 13.079 3.316 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.219 14.075 2.628 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.191 12.856 4.468 1.00 0.00 N ATOM 0 H ASN A 28 -0.534 13.012 0.678 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.048 11.726 1.489 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.092 11.791 3.719 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.911 11.116 2.614 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.878 13.526 4.814 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.018 12.015 5.006 1.00 0.00 H new ATOM 381 N GLU A 29 -3.659 13.829 3.181 1.00 0.00 N ATOM 382 CA GLU A 29 -4.382 15.019 3.615 1.00 0.00 C ATOM 383 C GLU A 29 -3.412 16.140 3.981 1.00 0.00 C ATOM 384 O GLU A 29 -3.723 17.319 3.819 1.00 0.00 O ATOM 385 CB GLU A 29 -5.286 14.682 4.807 1.00 0.00 C ATOM 386 CG GLU A 29 -6.758 14.974 4.555 1.00 0.00 C ATOM 387 CD GLU A 29 -7.273 16.142 5.373 1.00 0.00 C ATOM 388 OE1 GLU A 29 -6.450 16.979 5.798 1.00 0.00 O ATOM 389 OE2 GLU A 29 -8.502 16.219 5.588 1.00 0.00 O ATOM 0 H GLU A 29 -3.699 13.048 3.836 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.004 15.365 2.789 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.170 13.627 5.053 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.955 15.250 5.676 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.906 15.185 3.496 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.345 14.086 4.788 1.00 0.00 H new ATOM 396 N ASN A 30 -2.237 15.763 4.477 1.00 0.00 N ATOM 397 CA ASN A 30 -1.225 16.739 4.866 1.00 0.00 C ATOM 398 C ASN A 30 -0.591 17.386 3.639 1.00 0.00 C ATOM 399 O ASN A 30 -0.155 18.536 3.688 1.00 0.00 O ATOM 400 CB ASN A 30 -0.144 16.073 5.721 1.00 0.00 C ATOM 401 CG ASN A 30 -0.724 15.204 6.819 1.00 0.00 C ATOM 402 OD1 ASN A 30 -0.782 13.980 6.694 1.00 0.00 O ATOM 403 ND2 ASN A 30 -1.159 15.834 7.904 1.00 0.00 N ATOM 0 H ASN A 30 -1.963 14.791 4.619 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.715 17.517 5.452 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.497 15.465 5.082 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.487 16.842 6.166 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.561 15.302 8.676 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.092 16.850 7.965 1.00 0.00 H new ATOM 410 N GLY A 31 -0.542 16.642 2.538 1.00 0.00 N ATOM 411 CA GLY A 31 0.040 17.165 1.316 1.00 0.00 C ATOM 412 C GLY A 31 1.425 16.608 1.024 1.00 0.00 C ATOM 413 O GLY A 31 2.123 17.108 0.142 1.00 0.00 O ATOM 0 H GLY A 31 -0.895 15.687 2.471 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.620 16.935 0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.100 18.251 1.386 1.00 0.00 H new ATOM 417 N HIS A 32 1.827 15.570 1.756 1.00 0.00 N ATOM 418 CA HIS A 32 3.133 14.956 1.554 1.00 0.00 C ATOM 419 C HIS A 32 3.003 13.676 0.736 1.00 0.00 C ATOM 420 O HIS A 32 1.943 13.050 0.713 1.00 0.00 O ATOM 421 CB HIS A 32 3.792 14.651 2.901 1.00 0.00 C ATOM 422 CG HIS A 32 5.268 14.423 2.805 1.00 0.00 C ATOM 423 ND1 HIS A 32 5.834 13.166 2.758 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.299 15.299 2.748 1.00 0.00 C ATOM 425 CE1 HIS A 32 7.148 13.279 2.676 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.455 14.563 2.668 1.00 0.00 N ATOM 0 H HIS A 32 1.267 15.139 2.492 1.00 0.00 H new ATOM 0 HA HIS A 32 3.760 15.659 1.005 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.604 15.479 3.584 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.323 13.767 3.334 1.00 0.00 H new ATOM 0 HD1 HIS A 32 5.318 12.286 2.783 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.225 16.376 2.763 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.851 12.461 2.624 1.00 0.00 H new ATOM 435 N THR A 33 4.082 13.292 0.063 1.00 0.00 N ATOM 436 CA THR A 33 4.076 12.086 -0.754 1.00 0.00 C ATOM 437 C THR A 33 3.960 10.839 0.113 1.00 0.00 C ATOM 438 O THR A 33 4.627 10.717 1.141 1.00 0.00 O ATOM 439 CB THR A 33 5.342 12.008 -1.608 1.00 0.00 C ATOM 440 OG1 THR A 33 5.488 13.175 -2.397 1.00 0.00 O ATOM 441 CG2 THR A 33 5.355 10.816 -2.542 1.00 0.00 C ATOM 0 H THR A 33 4.968 13.797 0.067 1.00 0.00 H new ATOM 0 HA THR A 33 3.207 12.134 -1.411 1.00 0.00 H new ATOM 0 HB THR A 33 6.165 11.907 -0.901 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.304 13.106 -2.935 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.279 10.817 -3.120 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.292 9.897 -1.960 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.503 10.875 -3.219 1.00 0.00 H new ATOM 449 N VAL A 34 3.109 9.913 -0.312 1.00 0.00 N ATOM 450 CA VAL A 34 2.900 8.670 0.417 1.00 0.00 C ATOM 451 C VAL A 34 2.658 7.515 -0.545 1.00 0.00 C ATOM 452 O VAL A 34 2.503 7.718 -1.747 1.00 0.00 O ATOM 453 CB VAL A 34 1.707 8.781 1.388 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.988 9.819 2.462 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.429 9.118 0.633 1.00 0.00 C ATOM 0 H VAL A 34 2.551 10.001 -1.161 1.00 0.00 H new ATOM 0 HA VAL A 34 3.805 8.478 0.994 1.00 0.00 H new ATOM 0 HB VAL A 34 1.569 7.815 1.874 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.135 9.883 3.138 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.876 9.529 3.024 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.155 10.790 1.995 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.400 9.192 1.336 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.552 10.070 0.116 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.219 8.334 -0.095 1.00 0.00 H new ATOM 465 N TYR A 35 2.625 6.301 -0.010 1.00 0.00 N ATOM 466 CA TYR A 35 2.398 5.113 -0.826 1.00 0.00 C ATOM 467 C TYR A 35 1.079 4.449 -0.448 1.00 0.00 C ATOM 468 O TYR A 35 0.856 4.114 0.716 1.00 0.00 O ATOM 469 CB TYR A 35 3.552 4.120 -0.663 1.00 0.00 C ATOM 470 CG TYR A 35 4.919 4.768 -0.648 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.414 5.416 -1.773 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.715 4.729 0.490 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.663 6.008 -1.763 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.964 5.319 0.508 1.00 0.00 C ATOM 475 CZ TYR A 35 7.434 5.956 -0.621 1.00 0.00 C ATOM 476 OH TYR A 35 8.677 6.545 -0.608 1.00 0.00 O ATOM 0 H TYR A 35 2.752 6.112 0.984 1.00 0.00 H new ATOM 0 HA TYR A 35 2.348 5.421 -1.870 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.413 3.565 0.265 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.513 3.395 -1.476 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.813 5.458 -2.670 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.351 4.229 1.375 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.033 6.509 -2.645 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.569 5.282 1.402 1.00 0.00 H new ATOM 0 HH TYR A 35 9.089 6.419 0.272 1.00 0.00 H new ATOM 486 N TYR A 36 0.201 4.271 -1.432 1.00 0.00 N ATOM 487 CA TYR A 36 -1.100 3.655 -1.186 1.00 0.00 C ATOM 488 C TYR A 36 -1.318 2.439 -2.081 1.00 0.00 C ATOM 489 O TYR A 36 -0.585 2.220 -3.044 1.00 0.00 O ATOM 490 CB TYR A 36 -2.218 4.676 -1.409 1.00 0.00 C ATOM 491 CG TYR A 36 -2.661 5.374 -0.143 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.833 6.289 0.495 1.00 0.00 C ATOM 493 CD2 TYR A 36 -3.907 5.117 0.415 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.234 6.929 1.652 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.316 5.753 1.572 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.476 6.657 2.186 1.00 0.00 C ATOM 497 OH TYR A 36 -3.879 7.293 3.339 1.00 0.00 O ATOM 0 H TYR A 36 0.365 4.543 -2.401 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.120 3.319 -0.149 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.879 5.423 -2.126 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.075 4.172 -1.855 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.859 6.504 0.080 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.567 4.408 -0.063 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.578 7.638 2.135 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.288 5.543 1.993 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.779 6.991 3.582 1.00 0.00 H new ATOM 507 N CYS A 37 -2.335 1.650 -1.746 1.00 0.00 N ATOM 508 CA CYS A 37 -2.659 0.445 -2.508 1.00 0.00 C ATOM 509 C CYS A 37 -3.833 0.695 -3.447 1.00 0.00 C ATOM 510 O CYS A 37 -4.845 1.277 -3.055 1.00 0.00 O ATOM 511 CB CYS A 37 -2.992 -0.709 -1.560 1.00 0.00 C ATOM 512 SG CYS A 37 -1.527 -1.529 -0.856 1.00 0.00 S ATOM 0 H CYS A 37 -2.950 1.823 -0.951 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.787 0.179 -3.105 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.611 -0.331 -0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.587 -1.448 -2.097 1.00 0.00 H new ATOM 517 N ARG A 38 -3.687 0.252 -4.692 1.00 0.00 N ATOM 518 CA ARG A 38 -4.728 0.425 -5.695 1.00 0.00 C ATOM 519 C ARG A 38 -5.026 -0.893 -6.395 1.00 0.00 C ATOM 520 O ARG A 38 -4.122 -1.563 -6.892 1.00 0.00 O ATOM 521 CB ARG A 38 -4.306 1.477 -6.721 1.00 0.00 C ATOM 522 CG ARG A 38 -4.044 2.846 -6.116 1.00 0.00 C ATOM 523 CD ARG A 38 -5.341 3.555 -5.765 1.00 0.00 C ATOM 524 NE ARG A 38 -5.245 5.002 -5.959 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.223 5.861 -5.669 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.376 5.430 -5.170 1.00 0.00 N ATOM 527 NH2 ARG A 38 -6.044 7.159 -5.879 1.00 0.00 N ATOM 0 H ARG A 38 -2.854 -0.231 -5.029 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.634 0.763 -5.191 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.405 1.135 -7.230 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.085 1.567 -7.478 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.433 2.738 -5.220 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.475 3.453 -6.820 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.148 3.159 -6.381 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.600 3.345 -4.727 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.376 5.377 -6.340 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.520 4.434 -5.005 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.118 6.095 -4.952 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.161 7.497 -6.261 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.790 7.819 -5.658 1.00 0.00 H new ATOM 541 N ALA A 39 -6.300 -1.258 -6.429 1.00 0.00 N ATOM 542 CA ALA A 39 -6.724 -2.497 -7.066 1.00 0.00 C ATOM 543 C ALA A 39 -6.568 -2.419 -8.581 1.00 0.00 C ATOM 544 O ALA A 39 -6.908 -1.363 -9.155 1.00 0.00 O ATOM 545 CB ALA A 39 -8.166 -2.812 -6.698 1.00 0.00 C ATOM 546 OXT ALA A 39 -6.105 -3.412 -9.180 1.00 0.00 O ATOM 0 H ALA A 39 -7.060 -0.712 -6.022 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.083 -3.300 -6.703 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.470 -3.741 -7.181 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.250 -2.921 -5.617 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.812 -2.001 -7.032 1.00 0.00 H new