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 Set 1.1: A 11 SER OG : rot -117:sc= 0.695 USER MOD Set 1.2: A 13 ASN : amide:sc= 0.778 K(o=1.5,f=-7.3!) USER MOD Single : A 8 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.058) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0016 X(o=-0.0016,f=-0.22) 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= -2.08 F(o=-3.4!,f=-2.1) USER MOD Single : A 28 ASN : amide:sc= -0.069 K(o=-0.069,f=-15!) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.201 X(o=-0.2,f=-0.037) 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 -1.532 -9.196 3.453 1.00 0.00 N ATOM 22 CA CYS A 3 -1.398 -8.178 2.419 1.00 0.00 C ATOM 23 C CYS A 3 -2.039 -6.870 2.866 1.00 0.00 C ATOM 24 O CYS A 3 -2.762 -6.828 3.861 1.00 0.00 O ATOM 25 CB CYS A 3 -2.038 -8.653 1.111 1.00 0.00 C ATOM 26 SG CYS A 3 -3.809 -9.062 1.247 1.00 0.00 S ATOM 0 HA CYS A 3 -0.335 -8.006 2.249 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.913 -7.876 0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.500 -9.532 0.755 1.00 0.00 H new ATOM 31 N VAL A 4 -1.771 -5.805 2.122 1.00 0.00 N ATOM 32 CA VAL A 4 -2.318 -4.496 2.430 1.00 0.00 C ATOM 33 C VAL A 4 -3.669 -4.302 1.735 1.00 0.00 C ATOM 34 O VAL A 4 -3.789 -4.555 0.541 1.00 0.00 O ATOM 35 CB VAL A 4 -1.344 -3.392 1.982 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.915 -2.008 2.253 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.003 -3.571 2.674 1.00 0.00 C ATOM 0 H VAL A 4 -1.173 -5.826 1.296 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.462 -4.431 3.509 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.198 -3.479 0.905 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.203 -1.250 1.925 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.851 -1.887 1.707 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.101 -1.894 3.321 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.681 -2.786 2.351 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.140 -3.512 3.754 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.414 -4.544 2.414 1.00 0.00 H new ATOM 47 N PRO A 5 -4.709 -3.839 2.455 1.00 0.00 N ATOM 48 CA PRO A 5 -6.026 -3.624 1.854 1.00 0.00 C ATOM 49 C PRO A 5 -6.002 -2.497 0.828 1.00 0.00 C ATOM 50 O PRO A 5 -5.405 -1.438 1.056 1.00 0.00 O ATOM 51 CB PRO A 5 -6.927 -3.252 3.041 1.00 0.00 C ATOM 52 CG PRO A 5 -6.143 -3.587 4.267 1.00 0.00 C ATOM 53 CD PRO A 5 -4.696 -3.483 3.883 1.00 0.00 C ATOM 0 HA PRO A 5 -6.373 -4.505 1.315 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.185 -2.193 3.019 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.863 -3.809 3.011 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.380 -2.900 5.080 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.381 -4.591 4.618 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.306 -2.478 4.045 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.074 -4.164 4.464 1.00 0.00 H new ATOM 61 N VAL A 6 -6.664 -2.715 -0.305 1.00 0.00 N ATOM 62 CA VAL A 6 -6.720 -1.713 -1.351 1.00 0.00 C ATOM 63 C VAL A 6 -7.326 -0.432 -0.809 1.00 0.00 C ATOM 64 O VAL A 6 -8.130 -0.460 0.121 1.00 0.00 O ATOM 65 CB VAL A 6 -7.518 -2.217 -2.568 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.615 -1.149 -3.647 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.869 -3.474 -3.119 1.00 0.00 C ATOM 0 H VAL A 6 -7.167 -3.577 -0.517 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.702 -1.511 -1.685 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.533 -2.449 -2.244 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.184 -1.536 -4.492 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.117 -0.269 -3.244 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.614 -0.875 -3.979 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.436 -3.829 -3.980 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.846 -3.252 -3.424 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.858 -4.245 -2.349 1.00 0.00 H new ATOM 77 N ASP A 7 -6.896 0.689 -1.371 1.00 0.00 N ATOM 78 CA ASP A 7 -7.347 1.996 -0.935 1.00 0.00 C ATOM 79 C ASP A 7 -6.724 2.362 0.414 1.00 0.00 C ATOM 80 O ASP A 7 -7.064 3.392 0.995 1.00 0.00 O ATOM 81 CB ASP A 7 -8.873 2.053 -0.853 1.00 0.00 C ATOM 82 CG ASP A 7 -9.540 1.546 -2.117 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.463 2.243 -3.149 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.139 0.450 -2.072 1.00 0.00 O ATOM 0 H ASP A 7 -6.226 0.714 -2.140 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.020 2.726 -1.676 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.211 1.459 -0.004 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.186 3.081 -0.668 1.00 0.00 H new ATOM 89 N GLN A 8 -5.793 1.528 0.913 1.00 0.00 N ATOM 90 CA GLN A 8 -5.137 1.805 2.179 1.00 0.00 C ATOM 91 C GLN A 8 -3.643 2.031 1.964 1.00 0.00 C ATOM 92 O GLN A 8 -3.076 1.556 0.980 1.00 0.00 O ATOM 93 CB GLN A 8 -5.359 0.663 3.169 1.00 0.00 C ATOM 94 CG GLN A 8 -6.815 0.250 3.304 1.00 0.00 C ATOM 95 CD GLN A 8 -7.714 1.406 3.697 1.00 0.00 C ATOM 96 OE1 GLN A 8 -8.736 1.658 3.058 1.00 0.00 O ATOM 97 NE2 GLN A 8 -7.337 2.117 4.752 1.00 0.00 N ATOM 0 H GLN A 8 -5.489 0.669 0.455 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.575 2.711 2.597 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.773 -0.200 2.853 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.983 0.963 4.147 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.160 -0.168 2.358 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.897 -0.540 4.051 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.482 1.873 5.252 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.902 2.908 5.063 1.00 0.00 H new ATOM 106 N PRO A 9 -2.981 2.772 2.871 1.00 0.00 N ATOM 107 CA PRO A 9 -1.551 3.059 2.746 1.00 0.00 C ATOM 108 C PRO A 9 -0.676 1.822 2.871 1.00 0.00 C ATOM 109 O PRO A 9 -0.935 0.934 3.684 1.00 0.00 O ATOM 110 CB PRO A 9 -1.263 4.027 3.892 1.00 0.00 C ATOM 111 CG PRO A 9 -2.371 3.822 4.869 1.00 0.00 C ATOM 112 CD PRO A 9 -3.569 3.398 4.070 1.00 0.00 C ATOM 0 HA PRO A 9 -1.322 3.463 1.760 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.294 3.821 4.347 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.236 5.058 3.539 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.105 3.062 5.603 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.577 4.739 5.420 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.193 2.696 4.624 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.199 4.248 3.810 1.00 0.00 H new ATOM 120 N CYS A 10 0.371 1.788 2.060 1.00 0.00 N ATOM 121 CA CYS A 10 1.318 0.683 2.062 1.00 0.00 C ATOM 122 C CYS A 10 2.745 1.204 2.181 1.00 0.00 C ATOM 123 O CYS A 10 2.971 2.408 2.293 1.00 0.00 O ATOM 124 CB CYS A 10 1.174 -0.151 0.787 1.00 0.00 C ATOM 125 SG CYS A 10 1.012 0.834 -0.738 1.00 0.00 S ATOM 0 H CYS A 10 0.587 2.522 1.385 1.00 0.00 H new ATOM 0 HA CYS A 10 1.100 0.050 2.922 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.042 -0.804 0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.300 -0.795 0.885 1.00 0.00 H new ATOM 130 N SER A 11 3.701 0.288 2.151 1.00 0.00 N ATOM 131 CA SER A 11 5.110 0.648 2.252 1.00 0.00 C ATOM 132 C SER A 11 5.955 -0.199 1.304 1.00 0.00 C ATOM 133 O SER A 11 5.534 -1.272 0.873 1.00 0.00 O ATOM 134 CB SER A 11 5.604 0.471 3.689 1.00 0.00 C ATOM 135 OG SER A 11 6.525 1.489 4.042 1.00 0.00 O ATOM 0 H SER A 11 3.528 -0.713 2.057 1.00 0.00 H new ATOM 0 HA SER A 11 5.213 1.695 1.968 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.756 0.491 4.373 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.077 -0.505 3.796 1.00 0.00 H new ATOM 0 HG SER A 11 7.397 1.088 4.237 1.00 0.00 H new ATOM 141 N LEU A 12 7.147 0.291 0.985 1.00 0.00 N ATOM 142 CA LEU A 12 8.050 -0.425 0.086 1.00 0.00 C ATOM 143 C LEU A 12 8.761 -1.577 0.799 1.00 0.00 C ATOM 144 O LEU A 12 9.328 -2.457 0.150 1.00 0.00 O ATOM 145 CB LEU A 12 9.082 0.533 -0.522 1.00 0.00 C ATOM 146 CG LEU A 12 9.696 1.554 0.440 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.258 0.865 1.674 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.779 2.353 -0.263 1.00 0.00 C ATOM 0 H LEU A 12 7.512 1.178 1.333 1.00 0.00 H new ATOM 0 HA LEU A 12 7.443 -0.848 -0.714 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.888 -0.059 -0.955 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.608 1.074 -1.341 1.00 0.00 H new ATOM 0 HG LEU A 12 8.911 2.238 0.762 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.689 1.610 2.342 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.458 0.334 2.190 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.030 0.156 1.375 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.207 3.075 0.432 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.560 1.678 -0.612 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.348 2.880 -1.114 1.00 0.00 H new ATOM 160 N ASN A 13 8.735 -1.575 2.133 1.00 0.00 N ATOM 161 CA ASN A 13 9.382 -2.625 2.910 1.00 0.00 C ATOM 162 C ASN A 13 8.360 -3.532 3.603 1.00 0.00 C ATOM 163 O ASN A 13 8.728 -4.348 4.449 1.00 0.00 O ATOM 164 CB ASN A 13 10.315 -2.008 3.952 1.00 0.00 C ATOM 165 CG ASN A 13 9.585 -1.082 4.904 1.00 0.00 C ATOM 166 OD1 ASN A 13 8.808 -0.225 4.480 1.00 0.00 O ATOM 167 ND2 ASN A 13 9.832 -1.247 6.198 1.00 0.00 N ATOM 0 H ASN A 13 8.273 -0.859 2.693 1.00 0.00 H new ATOM 0 HA ASN A 13 9.959 -3.238 2.218 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.797 -2.803 4.521 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.106 -1.454 3.446 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.371 -0.651 6.885 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.483 -1.970 6.505 1.00 0.00 H new ATOM 174 N THR A 14 7.083 -3.394 3.249 1.00 0.00 N ATOM 175 CA THR A 14 6.036 -4.209 3.851 1.00 0.00 C ATOM 176 C THR A 14 5.469 -5.201 2.842 1.00 0.00 C ATOM 177 O THR A 14 5.944 -5.291 1.710 1.00 0.00 O ATOM 178 CB THR A 14 4.915 -3.318 4.391 1.00 0.00 C ATOM 179 OG1 THR A 14 4.316 -2.576 3.344 1.00 0.00 O ATOM 180 CG2 THR A 14 5.386 -2.334 5.441 1.00 0.00 C ATOM 0 H THR A 14 6.752 -2.728 2.551 1.00 0.00 H new ATOM 0 HA THR A 14 6.477 -4.769 4.676 1.00 0.00 H new ATOM 0 HB THR A 14 4.200 -4.000 4.851 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.601 -2.014 3.709 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.542 -1.734 5.781 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.809 -2.878 6.286 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.147 -1.681 5.013 1.00 0.00 H new ATOM 188 N GLN A 15 4.451 -5.942 3.261 1.00 0.00 N ATOM 189 CA GLN A 15 3.813 -6.929 2.402 1.00 0.00 C ATOM 190 C GLN A 15 3.071 -6.252 1.249 1.00 0.00 C ATOM 191 O GLN A 15 2.677 -5.091 1.359 1.00 0.00 O ATOM 192 CB GLN A 15 2.842 -7.781 3.220 1.00 0.00 C ATOM 193 CG GLN A 15 3.465 -8.388 4.466 1.00 0.00 C ATOM 194 CD GLN A 15 4.132 -9.723 4.194 1.00 0.00 C ATOM 195 OE1 GLN A 15 3.522 -10.629 3.626 1.00 0.00 O ATOM 196 NE2 GLN A 15 5.391 -9.849 4.596 1.00 0.00 N ATOM 0 H GLN A 15 4.048 -5.877 4.196 1.00 0.00 H new ATOM 0 HA GLN A 15 4.588 -7.569 1.980 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.990 -7.167 3.512 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.456 -8.582 2.590 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.201 -7.695 4.874 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.695 -8.519 5.226 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.857 -9.071 5.063 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.892 -10.723 4.438 1.00 0.00 H new ATOM 205 N PRO A 16 2.862 -6.965 0.122 1.00 0.00 N ATOM 206 CA PRO A 16 2.157 -6.409 -1.038 1.00 0.00 C ATOM 207 C PRO A 16 0.712 -6.053 -0.710 1.00 0.00 C ATOM 208 O PRO A 16 0.273 -6.201 0.430 1.00 0.00 O ATOM 209 CB PRO A 16 2.210 -7.536 -2.076 1.00 0.00 C ATOM 210 CG PRO A 16 2.444 -8.775 -1.285 1.00 0.00 C ATOM 211 CD PRO A 16 3.285 -8.360 -0.113 1.00 0.00 C ATOM 0 HA PRO A 16 2.613 -5.482 -1.384 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.279 -7.597 -2.640 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.010 -7.371 -2.798 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.502 -9.212 -0.955 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.953 -9.531 -1.883 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.102 -8.989 0.758 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.350 -8.427 -0.337 1.00 0.00 H new ATOM 219 N CYS A 17 -0.024 -5.584 -1.712 1.00 0.00 N ATOM 220 CA CYS A 17 -1.419 -5.210 -1.518 1.00 0.00 C ATOM 221 C CYS A 17 -2.338 -6.415 -1.690 1.00 0.00 C ATOM 222 O CYS A 17 -1.891 -7.516 -2.012 1.00 0.00 O ATOM 223 CB CYS A 17 -1.820 -4.103 -2.493 1.00 0.00 C ATOM 224 SG CYS A 17 -0.768 -2.617 -2.413 1.00 0.00 S ATOM 0 H CYS A 17 0.321 -5.454 -2.663 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.526 -4.838 -0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.791 -4.500 -3.508 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.852 -3.815 -2.293 1.00 0.00 H new ATOM 229 N CYS A 18 -3.624 -6.190 -1.463 1.00 0.00 N ATOM 230 CA CYS A 18 -4.629 -7.237 -1.578 1.00 0.00 C ATOM 231 C CYS A 18 -5.425 -7.082 -2.868 1.00 0.00 C ATOM 232 O CYS A 18 -5.359 -6.047 -3.529 1.00 0.00 O ATOM 233 CB CYS A 18 -5.575 -7.190 -0.375 1.00 0.00 C ATOM 234 SG CYS A 18 -4.733 -7.254 1.241 1.00 0.00 S ATOM 0 H CYS A 18 -3.999 -5.280 -1.195 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.120 -8.201 -1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.167 -6.276 -0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.272 -8.025 -0.442 1.00 0.00 H new ATOM 239 N ASP A 19 -6.179 -8.117 -3.223 1.00 0.00 N ATOM 240 CA ASP A 19 -6.991 -8.096 -4.438 1.00 0.00 C ATOM 241 C ASP A 19 -6.140 -7.766 -5.663 1.00 0.00 C ATOM 242 O ASP A 19 -6.620 -7.161 -6.620 1.00 0.00 O ATOM 243 CB ASP A 19 -8.123 -7.076 -4.300 1.00 0.00 C ATOM 244 CG ASP A 19 -9.234 -7.563 -3.390 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.787 -8.650 -3.658 1.00 0.00 O ATOM 246 OD2 ASP A 19 -9.549 -6.858 -2.409 1.00 0.00 O ATOM 0 H ASP A 19 -6.246 -8.982 -2.687 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.418 -9.090 -4.575 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.720 -6.142 -3.909 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.534 -6.858 -5.286 1.00 0.00 H new ATOM 251 N ASP A 20 -4.874 -8.170 -5.619 1.00 0.00 N ATOM 252 CA ASP A 20 -3.947 -7.920 -6.718 1.00 0.00 C ATOM 253 C ASP A 20 -3.704 -6.425 -6.900 1.00 0.00 C ATOM 254 O ASP A 20 -3.558 -5.942 -8.024 1.00 0.00 O ATOM 255 CB ASP A 20 -4.477 -8.528 -8.019 1.00 0.00 C ATOM 256 CG ASP A 20 -4.970 -9.950 -7.835 1.00 0.00 C ATOM 257 OD1 ASP A 20 -6.057 -10.130 -7.247 1.00 0.00 O ATOM 258 OD2 ASP A 20 -4.270 -10.884 -8.279 1.00 0.00 O ATOM 0 H ASP A 20 -4.466 -8.673 -4.832 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.998 -8.395 -6.469 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.291 -7.911 -8.400 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.688 -8.515 -8.771 1.00 0.00 H new ATOM 263 N ALA A 21 -3.653 -5.699 -5.789 1.00 0.00 N ATOM 264 CA ALA A 21 -3.419 -4.259 -5.829 1.00 0.00 C ATOM 265 C ALA A 21 -1.934 -3.955 -5.971 1.00 0.00 C ATOM 266 O ALA A 21 -1.100 -4.861 -5.954 1.00 0.00 O ATOM 267 CB ALA A 21 -3.975 -3.591 -4.578 1.00 0.00 C ATOM 0 H ALA A 21 -3.770 -6.082 -4.851 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.938 -3.857 -6.700 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.791 -2.518 -4.626 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.048 -3.773 -4.515 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.485 -4.004 -3.696 1.00 0.00 H new ATOM 273 N THR A 22 -1.609 -2.676 -6.109 1.00 0.00 N ATOM 274 CA THR A 22 -0.227 -2.251 -6.253 1.00 0.00 C ATOM 275 C THR A 22 0.046 -1.006 -5.415 1.00 0.00 C ATOM 276 O THR A 22 -0.790 -0.105 -5.333 1.00 0.00 O ATOM 277 CB THR A 22 0.087 -1.971 -7.723 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.161 -3.119 -8.515 1.00 0.00 O ATOM 279 CG2 THR A 22 1.519 -1.550 -7.960 1.00 0.00 C ATOM 0 H THR A 22 -2.288 -1.915 -6.124 1.00 0.00 H new ATOM 0 HA THR A 22 0.418 -3.055 -5.897 1.00 0.00 H new ATOM 0 HB THR A 22 -0.567 -1.146 -8.006 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.044 -2.920 -9.452 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.673 -1.367 -9.023 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.727 -0.638 -7.401 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.191 -2.341 -7.627 1.00 0.00 H new ATOM 287 N CYS A 23 1.222 -0.961 -4.798 1.00 0.00 N ATOM 288 CA CYS A 23 1.608 0.175 -3.972 1.00 0.00 C ATOM 289 C CYS A 23 2.073 1.326 -4.862 1.00 0.00 C ATOM 290 O CYS A 23 3.097 1.224 -5.535 1.00 0.00 O ATOM 291 CB CYS A 23 2.721 -0.237 -3.003 1.00 0.00 C ATOM 292 SG CYS A 23 2.879 0.833 -1.538 1.00 0.00 S ATOM 0 H CYS A 23 1.924 -1.699 -4.855 1.00 0.00 H new ATOM 0 HA CYS A 23 0.748 0.507 -3.391 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.538 -1.260 -2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.670 -0.240 -3.539 1.00 0.00 H new ATOM 297 N THR A 24 1.299 2.409 -4.881 1.00 0.00 N ATOM 298 CA THR A 24 1.618 3.562 -5.712 1.00 0.00 C ATOM 299 C THR A 24 1.777 4.834 -4.883 1.00 0.00 C ATOM 300 O THR A 24 1.232 4.961 -3.786 1.00 0.00 O ATOM 301 CB THR A 24 0.524 3.758 -6.772 1.00 0.00 C ATOM 302 OG1 THR A 24 0.546 2.699 -7.712 1.00 0.00 O ATOM 303 CG2 THR A 24 0.643 5.058 -7.547 1.00 0.00 C ATOM 0 H THR A 24 0.447 2.510 -4.329 1.00 0.00 H new ATOM 0 HA THR A 24 2.573 3.367 -6.201 1.00 0.00 H new ATOM 0 HB THR A 24 -0.410 3.780 -6.211 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.158 2.839 -8.379 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.165 5.122 -8.276 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.578 5.900 -6.858 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.602 5.086 -8.065 1.00 0.00 H new ATOM 311 N GLN A 25 2.519 5.778 -5.449 1.00 0.00 N ATOM 312 CA GLN A 25 2.760 7.065 -4.822 1.00 0.00 C ATOM 313 C GLN A 25 1.519 7.951 -4.940 1.00 0.00 C ATOM 314 O GLN A 25 0.957 8.110 -6.023 1.00 0.00 O ATOM 315 CB GLN A 25 3.965 7.740 -5.490 1.00 0.00 C ATOM 316 CG GLN A 25 4.198 9.170 -5.038 1.00 0.00 C ATOM 317 CD GLN A 25 5.564 9.694 -5.437 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.589 9.307 -4.687 1.00 0.00 O flip ATOM 319 NE2 GLN A 25 5.696 10.439 -6.409 1.00 0.00 N flip ATOM 0 H GLN A 25 2.970 5.669 -6.357 1.00 0.00 H new ATOM 0 HA GLN A 25 2.975 6.916 -3.764 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.859 7.153 -5.281 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.822 7.730 -6.571 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.428 9.812 -5.466 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.094 9.226 -3.954 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.880 10.711 -6.958 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.621 10.784 -6.665 1.00 0.00 H new ATOM 328 N GLU A 26 1.102 8.524 -3.818 1.00 0.00 N ATOM 329 CA GLU A 26 -0.066 9.394 -3.790 1.00 0.00 C ATOM 330 C GLU A 26 0.135 10.540 -2.805 1.00 0.00 C ATOM 331 O GLU A 26 1.194 10.666 -2.191 1.00 0.00 O ATOM 332 CB GLU A 26 -1.316 8.595 -3.415 1.00 0.00 C ATOM 333 CG GLU A 26 -1.568 7.403 -4.323 1.00 0.00 C ATOM 334 CD GLU A 26 -2.882 6.708 -4.022 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.814 7.385 -3.539 1.00 0.00 O ATOM 336 OE2 GLU A 26 -2.978 5.488 -4.270 1.00 0.00 O ATOM 0 H GLU A 26 1.557 8.401 -2.913 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.200 9.814 -4.787 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.219 8.245 -2.387 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.183 9.255 -3.446 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.566 7.735 -5.361 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.751 6.690 -4.215 1.00 0.00 H new ATOM 343 N ARG A 27 -0.889 11.374 -2.662 1.00 0.00 N ATOM 344 CA ARG A 27 -0.826 12.514 -1.753 1.00 0.00 C ATOM 345 C ARG A 27 -1.843 12.370 -0.624 1.00 0.00 C ATOM 346 O ARG A 27 -2.970 11.925 -0.843 1.00 0.00 O ATOM 347 CB ARG A 27 -1.079 13.815 -2.517 1.00 0.00 C ATOM 348 CG ARG A 27 0.142 14.330 -3.262 1.00 0.00 C ATOM 349 CD ARG A 27 0.226 15.847 -3.219 1.00 0.00 C ATOM 350 NE ARG A 27 -0.806 16.477 -4.043 1.00 0.00 N ATOM 351 CZ ARG A 27 -0.802 17.764 -4.392 1.00 0.00 C ATOM 352 NH1 ARG A 27 0.175 18.571 -3.991 1.00 0.00 N ATOM 353 NH2 ARG A 27 -1.780 18.246 -5.146 1.00 0.00 N ATOM 0 H ARG A 27 -1.773 11.283 -3.163 1.00 0.00 H new ATOM 0 HA ARG A 27 0.172 12.543 -1.316 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.889 13.657 -3.229 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.416 14.579 -1.816 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.044 13.903 -2.823 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.103 13.997 -4.299 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.124 16.187 -2.188 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.210 16.165 -3.564 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.577 15.895 -4.371 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.931 18.207 -3.411 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.169 19.554 -4.263 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.533 17.633 -5.458 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.779 19.230 -5.414 1.00 0.00 H new ATOM 367 N ASN A 28 -1.436 12.748 0.583 1.00 0.00 N ATOM 368 CA ASN A 28 -2.311 12.660 1.746 1.00 0.00 C ATOM 369 C ASN A 28 -2.957 14.009 2.045 1.00 0.00 C ATOM 370 O ASN A 28 -2.783 14.971 1.297 1.00 0.00 O ATOM 371 CB ASN A 28 -1.525 12.174 2.967 1.00 0.00 C ATOM 372 CG ASN A 28 -0.425 13.137 3.372 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.151 14.112 2.675 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.213 12.864 4.505 1.00 0.00 N ATOM 0 H ASN A 28 -0.506 13.118 0.781 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.100 11.942 1.522 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.209 12.037 3.804 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.088 11.199 2.749 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.963 13.475 4.828 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.048 12.044 5.052 1.00 0.00 H new ATOM 381 N GLU A 29 -3.701 14.073 3.144 1.00 0.00 N ATOM 382 CA GLU A 29 -4.370 15.305 3.542 1.00 0.00 C ATOM 383 C GLU A 29 -3.350 16.385 3.898 1.00 0.00 C ATOM 384 O GLU A 29 -3.598 17.575 3.704 1.00 0.00 O ATOM 385 CB GLU A 29 -5.304 15.041 4.729 1.00 0.00 C ATOM 386 CG GLU A 29 -6.744 15.451 4.469 1.00 0.00 C ATOM 387 CD GLU A 29 -7.143 16.701 5.228 1.00 0.00 C ATOM 388 OE1 GLU A 29 -7.470 16.590 6.429 1.00 0.00 O ATOM 389 OE2 GLU A 29 -7.127 17.794 4.622 1.00 0.00 O ATOM 0 H GLU A 29 -3.856 13.286 3.774 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.964 15.661 2.700 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.275 13.979 4.975 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.933 15.580 5.601 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.882 15.620 3.401 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.407 14.633 4.751 1.00 0.00 H new ATOM 396 N ASN A 30 -2.203 15.960 4.419 1.00 0.00 N ATOM 397 CA ASN A 30 -1.147 16.891 4.800 1.00 0.00 C ATOM 398 C ASN A 30 -0.452 17.464 3.568 1.00 0.00 C ATOM 399 O ASN A 30 0.044 18.590 3.592 1.00 0.00 O ATOM 400 CB ASN A 30 -0.124 16.196 5.700 1.00 0.00 C ATOM 401 CG ASN A 30 -0.681 15.886 7.077 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.334 14.863 7.280 1.00 0.00 O ATOM 403 ND2 ASN A 30 -0.425 16.773 8.031 1.00 0.00 N ATOM 0 H ASN A 30 -1.982 14.979 4.587 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.605 17.713 5.350 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.203 15.270 5.226 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.757 16.830 5.802 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.774 16.620 8.977 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.121 17.608 7.818 1.00 0.00 H new ATOM 410 N GLY A 31 -0.421 16.683 2.491 1.00 0.00 N ATOM 411 CA GLY A 31 0.213 17.137 1.266 1.00 0.00 C ATOM 412 C GLY A 31 1.569 16.494 1.012 1.00 0.00 C ATOM 413 O GLY A 31 2.251 16.847 0.049 1.00 0.00 O ATOM 0 H GLY A 31 -0.823 15.746 2.445 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.445 16.923 0.424 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.335 18.219 1.308 1.00 0.00 H new ATOM 417 N HIS A 32 1.966 15.550 1.864 1.00 0.00 N ATOM 418 CA HIS A 32 3.247 14.873 1.703 1.00 0.00 C ATOM 419 C HIS A 32 3.082 13.611 0.859 1.00 0.00 C ATOM 420 O HIS A 32 2.011 13.005 0.836 1.00 0.00 O ATOM 421 CB HIS A 32 3.841 14.527 3.074 1.00 0.00 C ATOM 422 CG HIS A 32 5.122 15.245 3.364 1.00 0.00 C ATOM 423 ND1 HIS A 32 6.163 14.674 4.065 1.00 0.00 N ATOM 424 CD2 HIS A 32 5.528 16.497 3.045 1.00 0.00 C ATOM 425 CE1 HIS A 32 7.154 15.542 4.164 1.00 0.00 C ATOM 426 NE2 HIS A 32 6.794 16.656 3.553 1.00 0.00 N ATOM 0 H HIS A 32 1.421 15.239 2.668 1.00 0.00 H new ATOM 0 HA HIS A 32 3.932 15.545 1.186 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.114 14.769 3.849 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.015 13.452 3.126 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.962 17.233 2.494 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.098 15.370 4.660 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.364 17.498 3.472 1.00 0.00 H new ATOM 435 N THR A 33 4.147 13.220 0.167 1.00 0.00 N ATOM 436 CA THR A 33 4.110 12.031 -0.676 1.00 0.00 C ATOM 437 C THR A 33 3.980 10.769 0.167 1.00 0.00 C ATOM 438 O THR A 33 4.712 10.577 1.138 1.00 0.00 O ATOM 439 CB THR A 33 5.366 11.950 -1.546 1.00 0.00 C ATOM 440 OG1 THR A 33 5.510 13.121 -2.330 1.00 0.00 O ATOM 441 CG2 THR A 33 5.362 10.764 -2.488 1.00 0.00 C ATOM 0 H THR A 33 5.043 13.707 0.173 1.00 0.00 H new ATOM 0 HA THR A 33 3.236 12.107 -1.323 1.00 0.00 H new ATOM 0 HB THR A 33 6.196 11.839 -0.848 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.320 13.050 -2.878 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.279 10.764 -3.077 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.301 9.841 -1.911 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.503 10.832 -3.155 1.00 0.00 H new ATOM 449 N VAL A 34 3.043 9.910 -0.216 1.00 0.00 N ATOM 450 CA VAL A 34 2.811 8.662 0.496 1.00 0.00 C ATOM 451 C VAL A 34 2.588 7.517 -0.482 1.00 0.00 C ATOM 452 O VAL A 34 2.484 7.730 -1.689 1.00 0.00 O ATOM 453 CB VAL A 34 1.593 8.769 1.434 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.856 9.778 2.540 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.344 9.141 0.650 1.00 0.00 C ATOM 0 H VAL A 34 2.431 10.057 -1.018 1.00 0.00 H new ATOM 0 HA VAL A 34 3.700 8.462 1.094 1.00 0.00 H new ATOM 0 HB VAL A 34 1.428 7.795 1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.984 9.839 3.192 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.722 9.463 3.122 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.050 10.757 2.101 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.505 9.212 1.330 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.496 10.102 0.158 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.145 8.377 -0.101 1.00 0.00 H new ATOM 465 N TYR A 35 2.517 6.302 0.043 1.00 0.00 N ATOM 466 CA TYR A 35 2.303 5.121 -0.788 1.00 0.00 C ATOM 467 C TYR A 35 0.991 4.440 -0.417 1.00 0.00 C ATOM 468 O TYR A 35 0.768 4.096 0.743 1.00 0.00 O ATOM 469 CB TYR A 35 3.469 4.141 -0.635 1.00 0.00 C ATOM 470 CG TYR A 35 4.828 4.805 -0.631 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.403 5.260 -1.812 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.536 4.978 0.553 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.645 5.868 -1.812 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.778 5.585 0.559 1.00 0.00 C ATOM 475 CZ TYR A 35 7.327 6.028 -0.625 1.00 0.00 C ATOM 476 OH TYR A 35 8.562 6.633 -0.622 1.00 0.00 O ATOM 0 H TYR A 35 2.604 6.106 1.040 1.00 0.00 H new ATOM 0 HA TYR A 35 2.249 5.438 -1.829 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.344 3.584 0.294 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.431 3.416 -1.448 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.871 5.137 -2.744 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.109 4.633 1.483 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.079 6.216 -2.738 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.316 5.711 1.487 1.00 0.00 H new ATOM 0 HH TYR A 35 8.907 6.669 0.295 1.00 0.00 H new ATOM 486 N TYR A 36 0.119 4.256 -1.405 1.00 0.00 N ATOM 487 CA TYR A 36 -1.176 3.624 -1.169 1.00 0.00 C ATOM 488 C TYR A 36 -1.380 2.415 -2.075 1.00 0.00 C ATOM 489 O TYR A 36 -0.643 2.213 -3.039 1.00 0.00 O ATOM 490 CB TYR A 36 -2.304 4.634 -1.388 1.00 0.00 C ATOM 491 CG TYR A 36 -2.704 5.378 -0.133 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.849 6.306 0.449 1.00 0.00 C ATOM 493 CD2 TYR A 36 -3.935 5.152 0.469 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.210 6.987 1.596 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.303 5.830 1.616 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.438 6.745 2.175 1.00 0.00 C ATOM 497 OH TYR A 36 -3.801 7.422 3.316 1.00 0.00 O ATOM 0 H TYR A 36 0.284 4.534 -2.372 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.194 3.279 -0.135 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.993 5.355 -2.144 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.175 4.113 -1.784 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.887 6.498 -0.002 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.616 4.435 0.034 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.534 7.705 2.037 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.264 5.643 2.072 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.696 7.137 3.595 1.00 0.00 H new ATOM 507 N CYS A 37 -2.387 1.612 -1.749 1.00 0.00 N ATOM 508 CA CYS A 37 -2.698 0.411 -2.522 1.00 0.00 C ATOM 509 C CYS A 37 -3.872 0.657 -3.462 1.00 0.00 C ATOM 510 O CYS A 37 -4.888 1.229 -3.070 1.00 0.00 O ATOM 511 CB CYS A 37 -3.022 -0.754 -1.584 1.00 0.00 C ATOM 512 SG CYS A 37 -1.551 -1.553 -0.869 1.00 0.00 S ATOM 0 H CYS A 37 -3.004 1.770 -0.953 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.822 0.158 -3.120 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.656 -0.391 -0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.599 -1.499 -2.132 1.00 0.00 H new ATOM 517 N ARG A 38 -3.717 0.224 -4.711 1.00 0.00 N ATOM 518 CA ARG A 38 -4.757 0.397 -5.715 1.00 0.00 C ATOM 519 C ARG A 38 -5.026 -0.911 -6.447 1.00 0.00 C ATOM 520 O ARG A 38 -4.107 -1.553 -6.956 1.00 0.00 O ATOM 521 CB ARG A 38 -4.351 1.480 -6.716 1.00 0.00 C ATOM 522 CG ARG A 38 -4.122 2.840 -6.081 1.00 0.00 C ATOM 523 CD ARG A 38 -5.436 3.526 -5.750 1.00 0.00 C ATOM 524 NE ARG A 38 -5.357 4.974 -5.928 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.343 5.820 -5.623 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.490 5.370 -5.122 1.00 0.00 N ATOM 527 NH2 ARG A 38 -6.181 7.121 -5.819 1.00 0.00 N ATOM 0 H ARG A 38 -2.879 -0.249 -5.050 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.672 0.704 -5.208 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.439 1.168 -7.226 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.127 1.569 -7.476 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.531 2.724 -5.172 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.543 3.467 -6.759 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.225 3.125 -6.386 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.713 3.302 -4.720 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.494 5.363 -6.309 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.622 4.370 -4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.238 6.025 -4.892 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.304 7.474 -6.202 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.933 7.769 -5.587 1.00 0.00 H new ATOM 541 N ALA A 39 -6.294 -1.298 -6.497 1.00 0.00 N ATOM 542 CA ALA A 39 -6.693 -2.528 -7.167 1.00 0.00 C ATOM 543 C ALA A 39 -6.570 -2.393 -8.681 1.00 0.00 C ATOM 544 O ALA A 39 -7.561 -1.980 -9.320 1.00 0.00 O ATOM 545 CB ALA A 39 -8.117 -2.902 -6.785 1.00 0.00 C ATOM 546 OXT ALA A 39 -5.483 -2.700 -9.215 1.00 0.00 O ATOM 0 H ALA A 39 -7.065 -0.776 -6.080 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.021 -3.322 -6.842 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.400 -3.823 -7.294 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.178 -3.050 -5.707 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.795 -2.101 -7.080 1.00 0.00 H new