USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=8 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 Single : A 8 GLN : amide:sc= -0.815 K(o=-0.82,f=-3.1!) USER MOD Single : A 11 SER OG : rot 30:sc= 0.00556 USER MOD Single : A 13 ASN : amide:sc= -2.94 K(o=-2.9,f=-4.1!) USER MOD Single : A 14 THR OG1 : rot -48:sc= 0.3 USER MOD Single : A 15 GLN : amide:sc=-0.00159 K(o=-0.0016,f=-3.3!) 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 :FLIP amide:sc= -1.74 F(o=-2.8!,f=-1.7) USER MOD Single : A 28 ASN : amide:sc= 0.00696 K(o=0.007,f=-14!) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.071) USER MOD Single : A 32 HIS : no HD1:sc= -0.22 X(o=-0.22,f=-0.1) 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 -1.557 -9.149 3.455 1.00 0.00 N ATOM 22 CA CYS A 3 -1.424 -8.133 2.421 1.00 0.00 C ATOM 23 C CYS A 3 -2.051 -6.818 2.872 1.00 0.00 C ATOM 24 O CYS A 3 -2.766 -6.770 3.872 1.00 0.00 O ATOM 25 CB CYS A 3 -2.077 -8.603 1.117 1.00 0.00 C ATOM 26 SG CYS A 3 -3.852 -8.995 1.265 1.00 0.00 S ATOM 0 HA CYS A 3 -0.361 -7.970 2.244 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.950 -7.828 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.550 -9.487 0.759 1.00 0.00 H new ATOM 31 N VAL A 4 -1.780 -5.758 2.123 1.00 0.00 N ATOM 32 CA VAL A 4 -2.313 -4.443 2.432 1.00 0.00 C ATOM 33 C VAL A 4 -3.665 -4.234 1.743 1.00 0.00 C ATOM 34 O VAL A 4 -3.793 -4.487 0.550 1.00 0.00 O ATOM 35 CB VAL A 4 -1.328 -3.349 1.979 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.883 -1.959 2.247 1.00 0.00 C ATOM 37 CG2 VAL A 4 0.012 -3.540 2.668 1.00 0.00 C ATOM 0 H VAL A 4 -1.190 -5.786 1.292 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.453 -4.377 3.511 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.186 -3.440 0.902 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.164 -1.210 1.916 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.818 -1.829 1.703 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.065 -1.840 3.315 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.703 -2.762 2.342 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.122 -3.477 3.748 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.418 -4.518 2.409 1.00 0.00 H new ATOM 47 N PRO A 5 -4.696 -3.759 2.469 1.00 0.00 N ATOM 48 CA PRO A 5 -6.014 -3.530 1.874 1.00 0.00 C ATOM 49 C PRO A 5 -5.986 -2.405 0.846 1.00 0.00 C ATOM 50 O PRO A 5 -5.375 -1.352 1.068 1.00 0.00 O ATOM 51 CB PRO A 5 -6.905 -3.147 3.067 1.00 0.00 C ATOM 52 CG PRO A 5 -6.118 -3.501 4.287 1.00 0.00 C ATOM 53 CD PRO A 5 -4.673 -3.403 3.896 1.00 0.00 C ATOM 0 HA PRO A 5 -6.372 -4.408 1.337 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.146 -2.084 3.051 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.851 -3.689 3.040 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.346 -2.821 5.108 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.361 -4.507 4.629 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.278 -2.400 4.056 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.051 -4.087 4.473 1.00 0.00 H new ATOM 61 N VAL A 6 -6.660 -2.619 -0.281 1.00 0.00 N ATOM 62 CA VAL A 6 -6.714 -1.618 -1.328 1.00 0.00 C ATOM 63 C VAL A 6 -7.299 -0.328 -0.783 1.00 0.00 C ATOM 64 O VAL A 6 -8.096 -0.346 0.155 1.00 0.00 O ATOM 65 CB VAL A 6 -7.532 -2.114 -2.534 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.626 -1.049 -3.615 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.907 -3.379 -3.092 1.00 0.00 C ATOM 0 H VAL A 6 -7.173 -3.476 -0.487 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.697 -1.430 -1.672 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.545 -2.331 -2.195 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.210 -1.431 -4.452 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.111 -0.161 -3.210 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.625 -0.790 -3.959 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.489 -3.727 -3.945 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.886 -3.170 -3.410 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.897 -4.150 -2.322 1.00 0.00 H new ATOM 77 N ASP A 7 -6.863 0.787 -1.349 1.00 0.00 N ATOM 78 CA ASP A 7 -7.295 2.099 -0.909 1.00 0.00 C ATOM 79 C ASP A 7 -6.657 2.457 0.436 1.00 0.00 C ATOM 80 O ASP A 7 -6.985 3.489 1.022 1.00 0.00 O ATOM 81 CB ASP A 7 -8.819 2.173 -0.816 1.00 0.00 C ATOM 82 CG ASP A 7 -9.502 1.667 -2.072 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.625 2.450 -3.038 1.00 0.00 O ATOM 84 OD2 ASP A 7 -9.914 0.489 -2.090 1.00 0.00 O ATOM 0 H ASP A 7 -6.201 0.805 -2.125 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.965 2.826 -1.651 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.157 1.587 0.039 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.119 3.205 -0.633 1.00 0.00 H new ATOM 89 N GLN A 8 -5.730 1.614 0.925 1.00 0.00 N ATOM 90 CA GLN A 8 -5.061 1.885 2.186 1.00 0.00 C ATOM 91 C GLN A 8 -3.565 2.090 1.960 1.00 0.00 C ATOM 92 O GLN A 8 -3.010 1.607 0.973 1.00 0.00 O ATOM 93 CB GLN A 8 -5.291 0.745 3.179 1.00 0.00 C ATOM 94 CG GLN A 8 -6.753 0.360 3.334 1.00 0.00 C ATOM 95 CD GLN A 8 -7.621 1.529 3.756 1.00 0.00 C ATOM 96 OE1 GLN A 8 -7.117 2.581 4.148 1.00 0.00 O ATOM 97 NE2 GLN A 8 -8.934 1.349 3.678 1.00 0.00 N ATOM 0 H GLN A 8 -5.438 0.752 0.464 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.483 2.798 2.606 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.726 -0.129 2.854 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.895 1.036 4.152 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.122 -0.040 2.389 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.839 -0.437 4.073 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.308 0.460 3.347 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.569 2.100 3.949 1.00 0.00 H new ATOM 106 N PRO A 9 -2.886 2.824 2.862 1.00 0.00 N ATOM 107 CA PRO A 9 -1.454 3.096 2.727 1.00 0.00 C ATOM 108 C PRO A 9 -0.591 1.847 2.843 1.00 0.00 C ATOM 109 O PRO A 9 -0.854 0.961 3.656 1.00 0.00 O ATOM 110 CB PRO A 9 -1.147 4.058 3.874 1.00 0.00 C ATOM 111 CG PRO A 9 -2.251 3.865 4.857 1.00 0.00 C ATOM 112 CD PRO A 9 -3.459 3.462 4.063 1.00 0.00 C ATOM 0 HA PRO A 9 -1.228 3.500 1.740 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.178 3.838 4.323 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.109 5.089 3.523 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.992 3.098 5.586 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.440 4.783 5.414 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.093 2.772 4.620 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.075 4.323 3.805 1.00 0.00 H new ATOM 120 N CYS A 10 0.452 1.807 2.027 1.00 0.00 N ATOM 121 CA CYS A 10 1.390 0.692 2.022 1.00 0.00 C ATOM 122 C CYS A 10 2.822 1.202 2.126 1.00 0.00 C ATOM 123 O CYS A 10 3.058 2.405 2.235 1.00 0.00 O ATOM 124 CB CYS A 10 1.225 -0.146 0.752 1.00 0.00 C ATOM 125 SG CYS A 10 1.066 0.835 -0.776 1.00 0.00 S ATOM 0 H CYS A 10 0.672 2.541 1.354 1.00 0.00 H new ATOM 0 HA CYS A 10 1.175 0.063 2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.083 -0.811 0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.343 -0.777 0.859 1.00 0.00 H new ATOM 130 N SER A 11 3.773 0.280 2.087 1.00 0.00 N ATOM 131 CA SER A 11 5.186 0.633 2.175 1.00 0.00 C ATOM 132 C SER A 11 6.034 -0.302 1.319 1.00 0.00 C ATOM 133 O SER A 11 5.629 -1.425 1.018 1.00 0.00 O ATOM 134 CB SER A 11 5.657 0.583 3.630 1.00 0.00 C ATOM 135 OG SER A 11 5.529 1.850 4.252 1.00 0.00 O ATOM 0 H SER A 11 3.593 -0.720 1.995 1.00 0.00 H new ATOM 0 HA SER A 11 5.306 1.649 1.798 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.073 -0.156 4.179 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.697 0.259 3.668 1.00 0.00 H new ATOM 0 HG SER A 11 4.780 2.338 3.850 1.00 0.00 H new ATOM 141 N LEU A 12 7.214 0.169 0.929 1.00 0.00 N ATOM 142 CA LEU A 12 8.120 -0.626 0.105 1.00 0.00 C ATOM 143 C LEU A 12 8.796 -1.738 0.913 1.00 0.00 C ATOM 144 O LEU A 12 9.376 -2.660 0.340 1.00 0.00 O ATOM 145 CB LEU A 12 9.185 0.263 -0.549 1.00 0.00 C ATOM 146 CG LEU A 12 9.785 1.352 0.346 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.260 0.767 1.667 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.932 2.047 -0.369 1.00 0.00 C ATOM 0 H LEU A 12 7.566 1.096 1.169 1.00 0.00 H new ATOM 0 HA LEU A 12 7.517 -1.092 -0.674 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.994 -0.374 -0.906 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.745 0.740 -1.425 1.00 0.00 H new ATOM 0 HG LEU A 12 9.008 2.086 0.560 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.682 1.559 2.285 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.417 0.311 2.187 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.022 0.011 1.477 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.350 2.819 0.278 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.706 1.318 -0.610 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.565 2.504 -1.288 1.00 0.00 H new ATOM 160 N ASN A 13 8.724 -1.651 2.242 1.00 0.00 N ATOM 161 CA ASN A 13 9.333 -2.657 3.104 1.00 0.00 C ATOM 162 C ASN A 13 8.279 -3.540 3.777 1.00 0.00 C ATOM 163 O ASN A 13 8.600 -4.313 4.681 1.00 0.00 O ATOM 164 CB ASN A 13 10.198 -1.984 4.171 1.00 0.00 C ATOM 165 CG ASN A 13 11.442 -1.343 3.588 1.00 0.00 C ATOM 166 OD1 ASN A 13 11.707 -0.161 3.807 1.00 0.00 O ATOM 167 ND2 ASN A 13 12.214 -2.123 2.839 1.00 0.00 N ATOM 0 H ASN A 13 8.252 -0.897 2.740 1.00 0.00 H new ATOM 0 HA ASN A 13 9.955 -3.294 2.475 1.00 0.00 H new ATOM 0 HB2 ASN A 13 9.609 -1.225 4.686 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.489 -2.723 4.918 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.064 -1.747 2.420 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.956 -3.098 2.684 1.00 0.00 H new ATOM 174 N THR A 14 7.023 -3.428 3.343 1.00 0.00 N ATOM 175 CA THR A 14 5.947 -4.224 3.918 1.00 0.00 C ATOM 176 C THR A 14 5.411 -5.227 2.903 1.00 0.00 C ATOM 177 O THR A 14 5.934 -5.347 1.795 1.00 0.00 O ATOM 178 CB THR A 14 4.815 -3.314 4.398 1.00 0.00 C ATOM 179 OG1 THR A 14 4.248 -2.602 3.312 1.00 0.00 O ATOM 180 CG2 THR A 14 5.260 -2.298 5.429 1.00 0.00 C ATOM 0 H THR A 14 6.730 -2.796 2.598 1.00 0.00 H new ATOM 0 HA THR A 14 6.349 -4.774 4.769 1.00 0.00 H new ATOM 0 HB THR A 14 4.085 -3.980 4.858 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.963 -2.204 2.773 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.409 -1.685 5.727 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.657 -2.816 6.302 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.034 -1.661 5.001 1.00 0.00 H new ATOM 188 N GLN A 15 4.363 -5.944 3.289 1.00 0.00 N ATOM 189 CA GLN A 15 3.749 -6.938 2.421 1.00 0.00 C ATOM 190 C GLN A 15 3.015 -6.265 1.258 1.00 0.00 C ATOM 191 O GLN A 15 2.612 -5.106 1.364 1.00 0.00 O ATOM 192 CB GLN A 15 2.776 -7.800 3.224 1.00 0.00 C ATOM 193 CG GLN A 15 3.416 -8.484 4.421 1.00 0.00 C ATOM 194 CD GLN A 15 4.260 -9.679 4.026 1.00 0.00 C ATOM 195 OE1 GLN A 15 4.194 -10.154 2.891 1.00 0.00 O ATOM 196 NE2 GLN A 15 5.060 -10.175 4.964 1.00 0.00 N ATOM 0 H GLN A 15 3.919 -5.854 4.203 1.00 0.00 H new ATOM 0 HA GLN A 15 4.536 -7.571 2.010 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.952 -7.177 3.570 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.349 -8.558 2.568 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.037 -7.766 4.956 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.636 -8.807 5.111 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.083 -9.750 5.891 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.651 -10.980 4.757 1.00 0.00 H new ATOM 205 N PRO A 16 2.823 -6.979 0.130 1.00 0.00 N ATOM 206 CA PRO A 16 2.126 -6.426 -1.038 1.00 0.00 C ATOM 207 C PRO A 16 0.684 -6.056 -0.716 1.00 0.00 C ATOM 208 O PRO A 16 0.233 -6.218 0.418 1.00 0.00 O ATOM 209 CB PRO A 16 2.174 -7.561 -2.067 1.00 0.00 C ATOM 210 CG PRO A 16 2.414 -8.797 -1.269 1.00 0.00 C ATOM 211 CD PRO A 16 3.255 -8.371 -0.101 1.00 0.00 C ATOM 0 HA PRO A 16 2.590 -5.505 -1.391 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.240 -7.627 -2.625 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.970 -7.400 -2.795 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.474 -9.236 -0.935 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.925 -9.554 -1.864 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.079 -8.998 0.773 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.320 -8.431 -0.327 1.00 0.00 H new ATOM 219 N CYS A 17 -0.038 -5.558 -1.714 1.00 0.00 N ATOM 220 CA CYS A 17 -1.429 -5.169 -1.523 1.00 0.00 C ATOM 221 C CYS A 17 -2.359 -6.366 -1.683 1.00 0.00 C ATOM 222 O CYS A 17 -1.924 -7.473 -1.997 1.00 0.00 O ATOM 223 CB CYS A 17 -1.820 -4.065 -2.507 1.00 0.00 C ATOM 224 SG CYS A 17 -0.764 -2.583 -2.428 1.00 0.00 S ATOM 0 H CYS A 17 0.316 -5.415 -2.660 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.532 -4.787 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.786 -4.468 -3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.852 -3.772 -2.315 1.00 0.00 H new ATOM 229 N CYS A 18 -3.643 -6.127 -1.454 1.00 0.00 N ATOM 230 CA CYS A 18 -4.657 -7.168 -1.557 1.00 0.00 C ATOM 231 C CYS A 18 -5.455 -7.018 -2.847 1.00 0.00 C ATOM 232 O CYS A 18 -5.384 -5.990 -3.518 1.00 0.00 O ATOM 233 CB CYS A 18 -5.600 -7.102 -0.353 1.00 0.00 C ATOM 234 SG CYS A 18 -4.757 -7.178 1.261 1.00 0.00 S ATOM 0 H CYS A 18 -4.010 -5.212 -1.193 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.156 -8.136 -1.569 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.175 -6.178 -0.407 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.312 -7.925 -0.418 1.00 0.00 H new ATOM 239 N ASP A 19 -6.216 -8.052 -3.190 1.00 0.00 N ATOM 240 CA ASP A 19 -7.031 -8.038 -4.403 1.00 0.00 C ATOM 241 C ASP A 19 -6.183 -7.723 -5.633 1.00 0.00 C ATOM 242 O ASP A 19 -6.664 -7.125 -6.596 1.00 0.00 O ATOM 243 CB ASP A 19 -8.159 -7.013 -4.272 1.00 0.00 C ATOM 244 CG ASP A 19 -9.258 -7.478 -3.337 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.522 -8.699 -3.292 1.00 0.00 O ATOM 246 OD2 ASP A 19 -9.855 -6.623 -2.651 1.00 0.00 O ATOM 0 H ASP A 19 -6.286 -8.912 -2.646 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.462 -9.031 -4.529 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.750 -6.071 -3.907 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.583 -6.816 -5.257 1.00 0.00 H new ATOM 251 N ASP A 20 -4.918 -8.128 -5.591 1.00 0.00 N ATOM 252 CA ASP A 20 -3.994 -7.892 -6.694 1.00 0.00 C ATOM 253 C ASP A 20 -3.750 -6.400 -6.893 1.00 0.00 C ATOM 254 O ASP A 20 -3.612 -5.928 -8.022 1.00 0.00 O ATOM 255 CB ASP A 20 -4.529 -8.513 -7.986 1.00 0.00 C ATOM 256 CG ASP A 20 -5.012 -9.937 -7.789 1.00 0.00 C ATOM 257 OD1 ASP A 20 -4.506 -10.612 -6.868 1.00 0.00 O ATOM 258 OD2 ASP A 20 -5.897 -10.375 -8.554 1.00 0.00 O ATOM 0 H ASP A 20 -4.508 -8.624 -4.800 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.045 -8.365 -6.442 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.349 -7.904 -8.366 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.745 -8.500 -8.743 1.00 0.00 H new ATOM 263 N ALA A 21 -3.690 -5.662 -5.788 1.00 0.00 N ATOM 264 CA ALA A 21 -3.452 -4.224 -5.844 1.00 0.00 C ATOM 265 C ALA A 21 -1.969 -3.924 -6.014 1.00 0.00 C ATOM 266 O ALA A 21 -1.139 -4.834 -6.035 1.00 0.00 O ATOM 267 CB ALA A 21 -3.985 -3.544 -4.590 1.00 0.00 C ATOM 0 H ALA A 21 -3.803 -6.035 -4.846 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.984 -3.829 -6.710 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.798 -2.472 -4.650 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.057 -3.721 -4.508 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.481 -3.951 -3.713 1.00 0.00 H new ATOM 273 N THR A 22 -1.641 -2.644 -6.133 1.00 0.00 N ATOM 274 CA THR A 22 -0.259 -2.223 -6.300 1.00 0.00 C ATOM 275 C THR A 22 0.035 -0.987 -5.457 1.00 0.00 C ATOM 276 O THR A 22 -0.791 -0.077 -5.364 1.00 0.00 O ATOM 277 CB THR A 22 0.028 -1.932 -7.773 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.255 -3.067 -8.573 1.00 0.00 O ATOM 279 CG2 THR A 22 1.462 -1.534 -8.032 1.00 0.00 C ATOM 0 H THR A 22 -2.316 -1.879 -6.117 1.00 0.00 H new ATOM 0 HA THR A 22 0.389 -3.032 -5.963 1.00 0.00 H new ATOM 0 HB THR A 22 -0.619 -1.094 -8.035 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.067 -2.860 -9.512 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.600 -1.341 -9.096 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.697 -0.632 -7.467 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.125 -2.341 -7.721 1.00 0.00 H new ATOM 287 N CYS A 23 1.216 -0.959 -4.848 1.00 0.00 N ATOM 288 CA CYS A 23 1.621 0.168 -4.020 1.00 0.00 C ATOM 289 C CYS A 23 2.091 1.319 -4.909 1.00 0.00 C ATOM 290 O CYS A 23 3.109 1.211 -5.592 1.00 0.00 O ATOM 291 CB CYS A 23 2.737 -0.262 -3.063 1.00 0.00 C ATOM 292 SG CYS A 23 2.925 0.801 -1.594 1.00 0.00 S ATOM 0 H CYS A 23 1.909 -1.705 -4.913 1.00 0.00 H new ATOM 0 HA CYS A 23 0.770 0.507 -3.430 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.543 -1.283 -2.734 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.681 -0.276 -3.609 1.00 0.00 H new ATOM 297 N THR A 24 1.327 2.409 -4.920 1.00 0.00 N ATOM 298 CA THR A 24 1.646 3.563 -5.748 1.00 0.00 C ATOM 299 C THR A 24 1.811 4.833 -4.916 1.00 0.00 C ATOM 300 O THR A 24 1.270 4.957 -3.818 1.00 0.00 O ATOM 301 CB THR A 24 0.548 3.765 -6.802 1.00 0.00 C ATOM 302 OG1 THR A 24 0.559 2.705 -7.744 1.00 0.00 O ATOM 303 CG2 THR A 24 0.667 5.065 -7.576 1.00 0.00 C ATOM 0 H THR A 24 0.480 2.514 -4.361 1.00 0.00 H new ATOM 0 HA THR A 24 2.598 3.367 -6.240 1.00 0.00 H new ATOM 0 HB THR A 24 -0.383 3.791 -6.235 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.148 2.849 -8.407 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.145 5.133 -8.300 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.608 5.906 -6.885 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.623 5.091 -8.099 1.00 0.00 H new ATOM 311 N GLN A 25 2.552 5.778 -5.481 1.00 0.00 N ATOM 312 CA GLN A 25 2.798 7.062 -4.850 1.00 0.00 C ATOM 313 C GLN A 25 1.552 7.943 -4.939 1.00 0.00 C ATOM 314 O GLN A 25 0.987 8.132 -6.016 1.00 0.00 O ATOM 315 CB GLN A 25 3.988 7.748 -5.531 1.00 0.00 C ATOM 316 CG GLN A 25 4.223 9.174 -5.066 1.00 0.00 C ATOM 317 CD GLN A 25 5.586 9.705 -5.467 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.617 9.309 -4.729 1.00 0.00 O flip ATOM 319 NE2 GLN A 25 5.711 10.462 -6.428 1.00 0.00 N flip ATOM 0 H GLN A 25 2.999 5.672 -6.392 1.00 0.00 H new ATOM 0 HA GLN A 25 3.032 6.905 -3.797 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.888 7.162 -5.345 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.826 7.749 -6.609 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.450 9.819 -5.482 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.125 9.219 -3.981 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.892 10.741 -6.968 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.634 10.811 -6.686 1.00 0.00 H new ATOM 328 N GLU A 26 1.136 8.482 -3.801 1.00 0.00 N ATOM 329 CA GLU A 26 -0.037 9.346 -3.743 1.00 0.00 C ATOM 330 C GLU A 26 0.157 10.449 -2.708 1.00 0.00 C ATOM 331 O GLU A 26 1.204 10.536 -2.067 1.00 0.00 O ATOM 332 CB GLU A 26 -1.286 8.531 -3.411 1.00 0.00 C ATOM 333 CG GLU A 26 -1.508 7.352 -4.344 1.00 0.00 C ATOM 334 CD GLU A 26 -2.811 6.627 -4.070 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.724 7.247 -3.488 1.00 0.00 O ATOM 336 OE2 GLU A 26 -2.916 5.437 -4.435 1.00 0.00 O ATOM 0 H GLU A 26 1.595 8.336 -2.902 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.168 9.807 -4.722 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.209 8.164 -2.387 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.157 9.184 -3.451 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.503 7.704 -5.376 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.679 6.652 -4.242 1.00 0.00 H new ATOM 343 N ARG A 27 -0.857 11.292 -2.554 1.00 0.00 N ATOM 344 CA ARG A 27 -0.800 12.391 -1.601 1.00 0.00 C ATOM 345 C ARG A 27 -1.733 12.138 -0.421 1.00 0.00 C ATOM 346 O ARG A 27 -2.782 11.512 -0.572 1.00 0.00 O ATOM 347 CB ARG A 27 -1.174 13.700 -2.295 1.00 0.00 C ATOM 348 CG ARG A 27 -0.334 13.996 -3.527 1.00 0.00 C ATOM 349 CD ARG A 27 -0.070 15.484 -3.680 1.00 0.00 C ATOM 350 NE ARG A 27 0.809 15.772 -4.813 1.00 0.00 N ATOM 351 CZ ARG A 27 1.190 16.999 -5.171 1.00 0.00 C ATOM 352 NH1 ARG A 27 0.776 18.062 -4.490 1.00 0.00 N ATOM 353 NH2 ARG A 27 1.990 17.162 -6.215 1.00 0.00 N ATOM 0 H ARG A 27 -1.730 11.234 -3.079 1.00 0.00 H new ATOM 0 HA ARG A 27 0.219 12.464 -1.220 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.225 13.662 -2.582 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.067 14.521 -1.586 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.614 13.463 -3.458 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.845 13.624 -4.415 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.016 16.008 -3.813 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.381 15.868 -2.765 1.00 0.00 H new ATOM 0 HE ARG A 27 1.152 14.985 -5.364 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.161 17.944 -3.685 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.073 18.996 -4.772 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.312 16.350 -6.742 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.283 18.099 -6.491 1.00 0.00 H new ATOM 367 N ASN A 28 -1.345 12.626 0.754 1.00 0.00 N ATOM 368 CA ASN A 28 -2.151 12.448 1.956 1.00 0.00 C ATOM 369 C ASN A 28 -2.920 13.723 2.294 1.00 0.00 C ATOM 370 O ASN A 28 -2.889 14.696 1.541 1.00 0.00 O ATOM 371 CB ASN A 28 -1.266 12.043 3.136 1.00 0.00 C ATOM 372 CG ASN A 28 -0.246 13.106 3.492 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.088 14.094 2.776 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.453 12.908 4.603 1.00 0.00 N ATOM 0 H ASN A 28 -0.480 13.146 0.898 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.871 11.653 1.763 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.894 11.842 4.004 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.748 11.114 2.895 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.154 13.590 4.893 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.289 12.074 5.167 1.00 0.00 H new ATOM 381 N GLU A 29 -3.610 13.707 3.429 1.00 0.00 N ATOM 382 CA GLU A 29 -4.390 14.855 3.869 1.00 0.00 C ATOM 383 C GLU A 29 -3.504 16.082 4.064 1.00 0.00 C ATOM 384 O GLU A 29 -3.950 17.215 3.890 1.00 0.00 O ATOM 385 CB GLU A 29 -5.117 14.524 5.173 1.00 0.00 C ATOM 386 CG GLU A 29 -4.182 14.256 6.341 1.00 0.00 C ATOM 387 CD GLU A 29 -4.922 13.830 7.594 1.00 0.00 C ATOM 388 OE1 GLU A 29 -6.065 13.342 7.471 1.00 0.00 O ATOM 389 OE2 GLU A 29 -4.357 13.984 8.698 1.00 0.00 O ATOM 0 H GLU A 29 -3.644 12.908 4.062 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.122 15.084 3.094 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.778 15.351 5.430 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.748 13.649 5.015 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.471 13.479 6.061 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.604 15.156 6.553 1.00 0.00 H new ATOM 396 N ASN A 30 -2.246 15.848 4.427 1.00 0.00 N ATOM 397 CA ASN A 30 -1.301 16.936 4.648 1.00 0.00 C ATOM 398 C ASN A 30 -0.743 17.458 3.326 1.00 0.00 C ATOM 399 O ASN A 30 -0.387 18.630 3.213 1.00 0.00 O ATOM 400 CB ASN A 30 -0.156 16.471 5.549 1.00 0.00 C ATOM 401 CG ASN A 30 -0.539 16.469 7.016 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.177 15.534 7.501 1.00 0.00 O ATOM 403 ND2 ASN A 30 -0.152 17.519 7.730 1.00 0.00 N ATOM 0 H ASN A 30 -1.859 14.916 4.574 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.836 17.749 5.139 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.149 15.467 5.255 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.706 17.122 5.402 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.382 17.574 8.722 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.375 18.271 7.286 1.00 0.00 H new ATOM 410 N GLY A 31 -0.669 16.581 2.330 1.00 0.00 N ATOM 411 CA GLY A 31 -0.152 16.977 1.030 1.00 0.00 C ATOM 412 C GLY A 31 1.209 16.373 0.713 1.00 0.00 C ATOM 413 O GLY A 31 1.725 16.552 -0.390 1.00 0.00 O ATOM 0 H GLY A 31 -0.957 15.605 2.398 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.862 16.680 0.258 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.077 18.064 0.992 1.00 0.00 H new ATOM 417 N HIS A 32 1.797 15.658 1.673 1.00 0.00 N ATOM 418 CA HIS A 32 3.101 15.037 1.469 1.00 0.00 C ATOM 419 C HIS A 32 2.967 13.740 0.679 1.00 0.00 C ATOM 420 O HIS A 32 1.902 13.123 0.658 1.00 0.00 O ATOM 421 CB HIS A 32 3.773 14.762 2.815 1.00 0.00 C ATOM 422 CG HIS A 32 5.256 14.963 2.798 1.00 0.00 C ATOM 423 ND1 HIS A 32 6.123 14.233 3.583 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.027 15.817 2.084 1.00 0.00 C ATOM 425 CE1 HIS A 32 7.363 14.630 3.355 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.331 15.590 2.449 1.00 0.00 N ATOM 0 H HIS A 32 1.391 15.496 2.595 1.00 0.00 H new ATOM 0 HA HIS A 32 3.720 15.727 0.896 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.335 15.415 3.570 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.557 13.737 3.116 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.681 16.542 1.362 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.250 14.237 3.829 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.144 16.083 2.080 1.00 0.00 H new ATOM 435 N THR A 33 4.052 13.331 0.030 1.00 0.00 N ATOM 436 CA THR A 33 4.050 12.106 -0.761 1.00 0.00 C ATOM 437 C THR A 33 3.917 10.879 0.135 1.00 0.00 C ATOM 438 O THR A 33 4.474 10.833 1.232 1.00 0.00 O ATOM 439 CB THR A 33 5.326 12.002 -1.596 1.00 0.00 C ATOM 440 OG1 THR A 33 5.499 13.161 -2.394 1.00 0.00 O ATOM 441 CG2 THR A 33 5.339 10.802 -2.519 1.00 0.00 C ATOM 0 H THR A 33 4.942 13.829 0.036 1.00 0.00 H new ATOM 0 HA THR A 33 3.191 12.143 -1.431 1.00 0.00 H new ATOM 0 HB THR A 33 6.137 11.895 -0.875 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.322 13.076 -2.920 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.272 10.787 -3.083 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.256 9.889 -1.930 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.498 10.865 -3.210 1.00 0.00 H new ATOM 449 N VAL A 34 3.177 9.888 -0.346 1.00 0.00 N ATOM 450 CA VAL A 34 2.966 8.654 0.401 1.00 0.00 C ATOM 451 C VAL A 34 2.729 7.488 -0.547 1.00 0.00 C ATOM 452 O VAL A 34 2.621 7.674 -1.756 1.00 0.00 O ATOM 453 CB VAL A 34 1.767 8.775 1.361 1.00 0.00 C ATOM 454 CG1 VAL A 34 2.052 9.805 2.444 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.502 9.134 0.596 1.00 0.00 C ATOM 0 H VAL A 34 2.711 9.915 -1.253 1.00 0.00 H new ATOM 0 HA VAL A 34 3.867 8.473 0.986 1.00 0.00 H new ATOM 0 HB VAL A 34 1.612 7.809 1.841 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.194 9.877 3.113 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.931 9.501 3.013 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.235 10.776 1.984 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.333 9.215 1.292 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.643 10.087 0.086 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.288 8.358 -0.139 1.00 0.00 H new ATOM 465 N TYR A 35 2.652 6.287 0.006 1.00 0.00 N ATOM 466 CA TYR A 35 2.425 5.090 -0.798 1.00 0.00 C ATOM 467 C TYR A 35 1.095 4.441 -0.428 1.00 0.00 C ATOM 468 O TYR A 35 0.853 4.128 0.737 1.00 0.00 O ATOM 469 CB TYR A 35 3.569 4.090 -0.607 1.00 0.00 C ATOM 470 CG TYR A 35 4.941 4.726 -0.569 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.382 5.405 0.561 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.796 4.647 -1.662 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.634 5.989 0.600 1.00 0.00 C ATOM 474 CE2 TYR A 35 7.050 5.228 -1.631 1.00 0.00 C ATOM 475 CZ TYR A 35 7.464 5.897 -0.498 1.00 0.00 C ATOM 476 OH TYR A 35 8.712 6.476 -0.463 1.00 0.00 O ATOM 0 H TYR A 35 2.743 6.113 1.007 1.00 0.00 H new ATOM 0 HA TYR A 35 2.390 5.385 -1.847 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.408 3.542 0.321 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.540 3.361 -1.417 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.735 5.477 1.423 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.475 4.123 -2.550 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.961 6.514 1.485 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.702 5.158 -2.489 1.00 0.00 H new ATOM 0 HH TYR A 35 9.170 6.319 -1.315 1.00 0.00 H new ATOM 486 N TYR A 36 0.229 4.253 -1.422 1.00 0.00 N ATOM 487 CA TYR A 36 -1.080 3.651 -1.185 1.00 0.00 C ATOM 488 C TYR A 36 -1.315 2.445 -2.090 1.00 0.00 C ATOM 489 O TYR A 36 -0.592 2.233 -3.062 1.00 0.00 O ATOM 490 CB TYR A 36 -2.184 4.689 -1.399 1.00 0.00 C ATOM 491 CG TYR A 36 -2.588 5.411 -0.132 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.757 6.365 0.440 1.00 0.00 C ATOM 493 CD2 TYR A 36 -3.800 5.138 0.489 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.121 7.027 1.597 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.172 5.796 1.647 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.328 6.739 2.197 1.00 0.00 C ATOM 497 OH TYR A 36 -3.696 7.396 3.349 1.00 0.00 O ATOM 0 H TYR A 36 0.409 4.507 -2.393 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.104 3.304 -0.152 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.846 5.421 -2.133 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.059 4.195 -1.821 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.810 6.593 -0.027 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.462 4.400 0.061 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.463 7.766 2.029 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.118 5.573 2.118 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.575 7.077 3.641 1.00 0.00 H new ATOM 507 N CYS A 37 -2.331 1.657 -1.754 1.00 0.00 N ATOM 508 CA CYS A 37 -2.666 0.461 -2.526 1.00 0.00 C ATOM 509 C CYS A 37 -3.844 0.725 -3.454 1.00 0.00 C ATOM 510 O CYS A 37 -4.848 1.311 -3.054 1.00 0.00 O ATOM 511 CB CYS A 37 -2.999 -0.702 -1.586 1.00 0.00 C ATOM 512 SG CYS A 37 -1.535 -1.519 -0.878 1.00 0.00 S ATOM 0 H CYS A 37 -2.939 1.823 -0.952 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.799 0.197 -3.131 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.625 -0.332 -0.774 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.587 -1.440 -2.131 1.00 0.00 H new ATOM 517 N ARG A 38 -3.706 0.290 -4.704 1.00 0.00 N ATOM 518 CA ARG A 38 -4.750 0.478 -5.700 1.00 0.00 C ATOM 519 C ARG A 38 -5.015 -0.816 -6.456 1.00 0.00 C ATOM 520 O ARG A 38 -4.091 -1.463 -6.949 1.00 0.00 O ATOM 521 CB ARG A 38 -4.352 1.581 -6.680 1.00 0.00 C ATOM 522 CG ARG A 38 -4.120 2.927 -6.016 1.00 0.00 C ATOM 523 CD ARG A 38 -5.432 3.632 -5.718 1.00 0.00 C ATOM 524 NE ARG A 38 -5.321 5.081 -5.880 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.284 5.945 -5.557 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.437 5.517 -5.055 1.00 0.00 N ATOM 527 NH2 ARG A 38 -6.092 7.245 -5.738 1.00 0.00 N ATOM 0 H ARG A 38 -2.878 -0.196 -5.049 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.664 0.771 -5.184 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.444 1.281 -7.203 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.133 1.686 -7.433 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.562 2.786 -5.090 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.508 3.554 -6.665 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.208 3.251 -6.382 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.744 3.403 -4.699 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.453 5.454 -6.264 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.592 4.519 -4.913 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.167 6.186 -4.811 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.210 7.581 -6.123 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.827 7.908 -5.492 1.00 0.00 H new ATOM 541 N ALA A 39 -6.284 -1.187 -6.544 1.00 0.00 N ATOM 542 CA ALA A 39 -6.677 -2.404 -7.242 1.00 0.00 C ATOM 543 C ALA A 39 -6.450 -2.273 -8.744 1.00 0.00 C ATOM 544 O ALA A 39 -5.977 -3.253 -9.358 1.00 0.00 O ATOM 545 CB ALA A 39 -8.134 -2.733 -6.952 1.00 0.00 C ATOM 546 OXT ALA A 39 -6.748 -1.192 -9.294 1.00 0.00 O ATOM 0 H ALA A 39 -7.060 -0.663 -6.141 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.053 -3.220 -6.877 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.413 -3.645 -7.480 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.268 -2.879 -5.880 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.766 -1.911 -7.288 1.00 0.00 H new