USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 331 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 12 SER OG : rot -74:sc= 0.353 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.834 K(o=1.2,f=-3.7!) USER MOD Single : A 1 GLY N :NH3+ 163:sc= -0.0858 (180deg=-0.389) USER MOD Single : A 5 GLN : amide:sc= -0.0598 K(o=-0.06,f=-1.2) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0693 X(o=-0.069,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.839 USER MOD Single : A 21 ASN : amide:sc= -0.0418 K(o=-0.042,f=-1.4!) USER MOD Single : B 1 PHE N :NH3+ 160:sc= 0.195 (180deg=0.0436) USER MOD Single : B 3 ASN :FLIP amide:sc= 0 F(o=-1.4!,f=0) USER MOD Single : B 4 GLN : amide:sc=-0.00215 X(o=-0.0022,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.269 K(o=-0.27,f=-1.7!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= -0.0249 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.068 2.277 -0.833 1.00 25.00 N ATOM 2 CA GLY A 1 2.770 1.584 -0.831 1.00 25.00 C ATOM 3 C GLY A 1 1.896 2.010 -1.988 1.00 25.00 C ATOM 4 O GLY A 1 0.688 2.091 -1.928 1.00 25.00 O ATOM 0 H1 GLY A 1 4.512 2.185 0.103 1.00 25.00 H new ATOM 0 H2 GLY A 1 4.687 1.853 -1.553 1.00 25.00 H new ATOM 0 H3 GLY A 1 3.924 3.284 -1.050 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.934 0.508 -0.879 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.253 1.786 0.107 1.00 25.00 H new ATOM 9 N ILE A 2 2.551 2.295 -3.084 1.00 25.00 N ATOM 10 CA ILE A 2 1.917 2.730 -4.348 1.00 25.00 C ATOM 11 C ILE A 2 1.025 1.576 -4.841 1.00 25.00 C ATOM 12 O ILE A 2 -0.064 1.803 -5.374 1.00 25.00 O ATOM 13 CB ILE A 2 2.989 3.045 -5.414 1.00 25.00 C ATOM 14 CG1 ILE A 2 4.002 4.088 -4.935 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.290 3.569 -6.727 1.00 25.00 C ATOM 16 CD1 ILE A 2 5.313 4.079 -5.752 1.00 25.00 C ATOM 0 H ILE A 2 3.567 2.236 -3.146 1.00 25.00 H new ATOM 0 HA ILE A 2 1.332 3.634 -4.180 1.00 25.00 H new ATOM 0 HB ILE A 2 3.532 2.120 -5.609 1.00 25.00 H new ATOM 0 HG12 ILE A 2 3.551 5.078 -4.995 1.00 25.00 H new ATOM 0 HG13 ILE A 2 4.234 3.906 -3.886 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.047 3.791 -7.479 1.00 25.00 H new ATOM 0 HG22 ILE A 2 1.613 2.805 -7.109 1.00 25.00 H new ATOM 0 HG23 ILE A 2 1.726 4.474 -6.502 1.00 25.00 H new ATOM 0 HD11 ILE A 2 5.989 4.840 -5.363 1.00 25.00 H new ATOM 0 HD12 ILE A 2 5.785 3.100 -5.672 1.00 25.00 H new ATOM 0 HD13 ILE A 2 5.091 4.291 -6.798 1.00 25.00 H new ATOM 28 N VAL A 3 1.471 0.331 -4.670 1.00 25.00 N ATOM 29 CA VAL A 3 0.653 -0.823 -5.070 1.00 25.00 C ATOM 30 C VAL A 3 -0.585 -0.923 -4.164 1.00 25.00 C ATOM 31 O VAL A 3 -1.652 -1.290 -4.612 1.00 25.00 O ATOM 32 CB VAL A 3 1.467 -2.167 -5.064 1.00 25.00 C ATOM 33 CG1 VAL A 3 1.811 -2.624 -3.621 1.00 25.00 C ATOM 34 CG2 VAL A 3 0.726 -3.224 -5.817 1.00 25.00 C ATOM 0 H VAL A 3 2.377 0.094 -4.265 1.00 25.00 H new ATOM 0 HA VAL A 3 0.333 -0.662 -6.099 1.00 25.00 H new ATOM 0 HB VAL A 3 2.417 -1.992 -5.570 1.00 25.00 H new ATOM 0 HG11 VAL A 3 2.374 -3.557 -3.659 1.00 25.00 H new ATOM 0 HG12 VAL A 3 2.411 -1.858 -3.130 1.00 25.00 H new ATOM 0 HG13 VAL A 3 0.890 -2.779 -3.059 1.00 25.00 H new ATOM 0 HG21 VAL A 3 1.301 -4.150 -5.805 1.00 25.00 H new ATOM 0 HG22 VAL A 3 -0.243 -3.393 -5.348 1.00 25.00 H new ATOM 0 HG23 VAL A 3 0.579 -2.901 -6.848 1.00 25.00 H new ATOM 44 N GLU A 4 -0.469 -0.553 -2.889 1.00 25.00 N ATOM 45 CA GLU A 4 -1.654 -0.546 -2.071 1.00 25.00 C ATOM 46 C GLU A 4 -2.619 0.511 -2.588 1.00 25.00 C ATOM 47 O GLU A 4 -3.786 0.278 -2.715 1.00 25.00 O ATOM 48 CB GLU A 4 -1.312 -0.256 -0.601 1.00 25.00 C ATOM 49 CG GLU A 4 -2.517 -0.413 0.271 1.00 25.00 C ATOM 50 CD GLU A 4 -2.142 -0.222 1.719 1.00 25.00 C ATOM 51 OE1 GLU A 4 -1.036 -0.006 2.078 1.00 25.00 O ATOM 52 OE2 GLU A 4 -3.150 -0.382 2.541 1.00 25.00 O ATOM 0 H GLU A 4 0.395 -0.269 -2.428 1.00 25.00 H new ATOM 0 HA GLU A 4 -2.116 -1.532 -2.126 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.526 -0.933 -0.266 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.921 0.757 -0.508 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -3.278 0.314 -0.014 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -2.952 -1.402 0.128 1.00 25.00 H new ATOM 60 N GLN A 5 -2.074 1.698 -2.922 1.00 25.00 N ATOM 61 CA GLN A 5 -2.893 2.798 -3.437 1.00 25.00 C ATOM 62 C GLN A 5 -3.571 2.351 -4.731 1.00 25.00 C ATOM 63 O GLN A 5 -4.693 2.681 -4.905 1.00 25.00 O ATOM 64 CB GLN A 5 -2.045 4.032 -3.712 1.00 25.00 C ATOM 65 CG GLN A 5 -1.496 4.707 -2.444 1.00 25.00 C ATOM 66 CD GLN A 5 -2.562 5.521 -1.700 1.00 25.00 C ATOM 67 OE1 GLN A 5 -3.498 4.982 -1.116 1.00 25.00 O ATOM 68 NE2 GLN A 5 -2.402 6.821 -1.679 1.00 25.00 N ATOM 0 H GLN A 5 -1.080 1.912 -2.843 1.00 25.00 H new ATOM 0 HA GLN A 5 -3.640 3.057 -2.686 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.209 3.751 -4.353 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -2.643 4.755 -4.267 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.094 3.945 -1.776 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -0.668 5.362 -2.715 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -1.617 7.246 -2.172 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -3.063 7.408 -1.170 1.00 25.00 H new ATOM 77 N CYS A 6 -2.889 1.665 -5.621 1.00 25.00 N ATOM 78 CA CYS A 6 -3.467 1.242 -6.916 1.00 25.00 C ATOM 79 C CYS A 6 -4.496 0.125 -6.716 1.00 25.00 C ATOM 80 O CYS A 6 -5.389 -0.036 -7.521 1.00 25.00 O ATOM 81 CB CYS A 6 -2.397 0.791 -7.907 1.00 25.00 C ATOM 82 SG CYS A 6 -3.066 0.525 -9.580 1.00 25.00 S ATOM 0 H CYS A 6 -1.920 1.376 -5.486 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.964 2.116 -7.338 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.607 1.540 -7.950 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -1.941 -0.133 -7.550 1.00 25.00 H new ATOM 87 N CYS A 7 -4.360 -0.663 -5.674 1.00 25.00 N ATOM 88 CA CYS A 7 -5.320 -1.717 -5.327 1.00 25.00 C ATOM 89 C CYS A 7 -6.646 -1.123 -4.910 1.00 25.00 C ATOM 90 O CYS A 7 -7.691 -1.565 -5.369 1.00 25.00 O ATOM 91 CB CYS A 7 -4.785 -2.599 -4.190 1.00 25.00 C ATOM 92 SG CYS A 7 -5.513 -4.287 -4.055 1.00 25.00 S ATOM 0 H CYS A 7 -3.574 -0.599 -5.028 1.00 25.00 H new ATOM 0 HA CYS A 7 -5.463 -2.330 -6.217 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -3.707 -2.700 -4.314 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -4.950 -2.079 -3.247 1.00 25.00 H new ATOM 97 N THR A 8 -6.614 -0.097 -4.079 1.00 25.00 N ATOM 98 CA THR A 8 -7.885 0.466 -3.556 1.00 25.00 C ATOM 99 C THR A 8 -8.436 1.596 -4.429 1.00 25.00 C ATOM 100 O THR A 8 -9.668 1.849 -4.374 1.00 25.00 O ATOM 101 CB THR A 8 -7.717 0.943 -2.063 1.00 25.00 C ATOM 102 OG1 THR A 8 -9.005 1.255 -1.506 1.00 25.00 O ATOM 103 CG2 THR A 8 -6.821 2.147 -1.911 1.00 25.00 C ATOM 0 H THR A 8 -5.765 0.363 -3.750 1.00 25.00 H new ATOM 0 HA THR A 8 -8.618 -0.340 -3.586 1.00 25.00 H new ATOM 0 HB THR A 8 -7.244 0.118 -1.531 1.00 25.00 H new ATOM 0 HG1 THR A 8 -8.897 1.550 -0.578 1.00 25.00 H new ATOM 0 HG21 THR A 8 -6.752 2.419 -0.858 1.00 25.00 H new ATOM 0 HG22 THR A 8 -5.827 1.911 -2.291 1.00 25.00 H new ATOM 0 HG23 THR A 8 -7.236 2.983 -2.475 1.00 25.00 H new ATOM 111 N SER A 9 -7.570 2.264 -5.179 1.00 25.00 N ATOM 112 CA SER A 9 -7.992 3.401 -6.007 1.00 25.00 C ATOM 113 C SER A 9 -7.432 3.338 -7.448 1.00 25.00 C ATOM 114 O SER A 9 -6.445 2.629 -7.690 1.00 25.00 O ATOM 115 CB SER A 9 -7.474 4.705 -5.386 1.00 25.00 C ATOM 116 OG SER A 9 -8.050 4.880 -4.108 1.00 25.00 O ATOM 0 H SER A 9 -6.575 2.045 -5.236 1.00 25.00 H new ATOM 0 HA SER A 9 -9.081 3.363 -6.048 1.00 25.00 H new ATOM 0 HB2 SER A 9 -6.387 4.675 -5.306 1.00 25.00 H new ATOM 0 HB3 SER A 9 -7.723 5.550 -6.028 1.00 25.00 H new ATOM 0 HG SER A 9 -7.718 5.712 -3.711 1.00 25.00 H new ATOM 122 N ILE A 10 -7.983 4.114 -8.367 1.00 25.00 N ATOM 123 CA ILE A 10 -7.502 4.075 -9.762 1.00 25.00 C ATOM 124 C ILE A 10 -6.032 4.563 -9.883 1.00 25.00 C ATOM 125 O ILE A 10 -5.664 5.606 -9.312 1.00 25.00 O ATOM 126 CB ILE A 10 -8.400 4.942 -10.709 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.898 4.615 -10.490 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.019 4.750 -12.209 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.303 3.123 -10.631 1.00 25.00 C ATOM 0 H ILE A 10 -8.746 4.768 -8.192 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.557 3.031 -10.069 1.00 25.00 H new ATOM 0 HB ILE A 10 -8.224 5.987 -10.455 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.180 4.954 -9.493 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.483 5.197 -11.202 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -8.666 5.369 -12.831 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -6.980 5.044 -12.361 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.144 3.703 -12.485 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.374 3.019 -10.456 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.064 2.774 -11.636 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -9.756 2.527 -9.900 1.00 25.00 H new ATOM 141 N CYS A 11 -5.210 3.859 -10.670 1.00 25.00 N ATOM 142 CA CYS A 11 -3.865 4.297 -10.964 1.00 25.00 C ATOM 143 C CYS A 11 -3.550 4.126 -12.412 1.00 25.00 C ATOM 144 O CYS A 11 -4.229 3.404 -13.153 1.00 25.00 O ATOM 145 CB CYS A 11 -2.856 3.566 -10.074 1.00 25.00 C ATOM 146 SG CYS A 11 -2.199 2.001 -10.695 1.00 25.00 S ATOM 0 H CYS A 11 -5.468 2.977 -11.112 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.793 5.362 -10.743 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -2.017 4.237 -9.891 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.329 3.377 -9.110 1.00 25.00 H new ATOM 151 N SER A 12 -2.594 4.875 -12.868 1.00 25.00 N ATOM 152 CA SER A 12 -2.322 5.006 -14.309 1.00 25.00 C ATOM 153 C SER A 12 -1.248 4.071 -14.905 1.00 25.00 C ATOM 154 O SER A 12 -0.398 3.540 -14.202 1.00 25.00 O ATOM 155 CB SER A 12 -1.875 6.446 -14.635 1.00 25.00 C ATOM 156 OG SER A 12 -0.624 6.735 -14.081 1.00 25.00 O ATOM 0 H SER A 12 -1.970 5.420 -12.274 1.00 25.00 H new ATOM 0 HA SER A 12 -3.272 4.723 -14.762 1.00 25.00 H new ATOM 0 HB2 SER A 12 -1.834 6.579 -15.716 1.00 25.00 H new ATOM 0 HB3 SER A 12 -2.614 7.152 -14.255 1.00 25.00 H new ATOM 0 HG SER A 12 -0.716 6.859 -13.113 1.00 25.00 H new ATOM 162 N LEU A 13 -1.124 4.013 -16.245 1.00 25.00 N ATOM 163 CA LEU A 13 0.022 3.353 -16.882 1.00 25.00 C ATOM 164 C LEU A 13 1.318 3.985 -16.467 1.00 25.00 C ATOM 165 O LEU A 13 2.450 3.260 -16.345 1.00 25.00 O ATOM 166 CB LEU A 13 -0.014 3.338 -18.398 1.00 25.00 C ATOM 167 CG LEU A 13 -0.701 2.113 -18.924 1.00 25.00 C ATOM 168 CD1 LEU A 13 -2.184 2.191 -18.781 1.00 25.00 C ATOM 169 CD2 LEU A 13 -0.326 1.885 -20.431 1.00 25.00 C ATOM 0 H LEU A 13 -1.798 4.412 -16.898 1.00 25.00 H new ATOM 0 HA LEU A 13 -0.049 2.322 -16.536 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -0.530 4.228 -18.759 1.00 25.00 H new ATOM 0 HB3 LEU A 13 1.003 3.380 -18.787 1.00 25.00 H new ATOM 0 HG LEU A 13 -0.355 1.270 -18.326 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -2.636 1.281 -19.176 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.443 2.297 -17.728 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -2.558 3.052 -19.335 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -0.831 0.993 -20.801 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -0.638 2.748 -21.018 1.00 25.00 H new ATOM 0 HD23 LEU A 13 0.752 1.755 -20.522 1.00 25.00 H new ATOM 181 N TYR A 14 1.358 5.311 -16.235 1.00 25.00 N ATOM 182 CA TYR A 14 2.501 6.081 -15.848 1.00 25.00 C ATOM 183 C TYR A 14 2.996 5.671 -14.476 1.00 25.00 C ATOM 184 O TYR A 14 4.159 5.573 -14.204 1.00 25.00 O ATOM 185 CB TYR A 14 2.208 7.561 -15.948 1.00 25.00 C ATOM 186 CG TYR A 14 3.483 8.354 -15.852 1.00 25.00 C ATOM 187 CD1 TYR A 14 4.256 8.548 -16.964 1.00 25.00 C ATOM 188 CD2 TYR A 14 3.851 8.878 -14.643 1.00 25.00 C ATOM 189 CE1 TYR A 14 5.575 9.381 -16.880 1.00 25.00 C ATOM 190 CE2 TYR A 14 4.951 9.654 -14.508 1.00 25.00 C ATOM 191 CZ TYR A 14 5.787 9.946 -15.455 1.00 25.00 C ATOM 192 OH TYR A 14 6.827 10.724 -15.181 1.00 25.00 O ATOM 0 H TYR A 14 0.523 5.889 -16.326 1.00 25.00 H new ATOM 0 HA TYR A 14 3.314 5.873 -16.543 1.00 25.00 H new ATOM 0 HB2 TYR A 14 1.708 7.777 -16.892 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.526 7.858 -15.151 1.00 25.00 H new ATOM 0 HD1 TYR A 14 3.952 8.121 -17.908 1.00 25.00 H new ATOM 0 HD2 TYR A 14 3.247 8.667 -13.773 1.00 25.00 H new ATOM 0 HE1 TYR A 14 6.250 9.541 -17.708 1.00 25.00 H new ATOM 0 HE2 TYR A 14 5.149 10.065 -13.529 1.00 25.00 H new ATOM 0 HH TYR A 14 6.799 10.987 -14.237 1.00 25.00 H new ATOM 202 N GLN A 15 2.028 5.420 -13.583 1.00 25.00 N ATOM 203 CA GLN A 15 2.283 4.986 -12.216 1.00 25.00 C ATOM 204 C GLN A 15 2.781 3.566 -12.222 1.00 25.00 C ATOM 205 O GLN A 15 3.741 3.238 -11.536 1.00 25.00 O ATOM 206 CB GLN A 15 1.044 5.134 -11.319 1.00 25.00 C ATOM 207 CG GLN A 15 0.777 6.589 -10.927 1.00 25.00 C ATOM 208 CD GLN A 15 -0.590 6.839 -10.348 1.00 25.00 C ATOM 209 OE1 GLN A 15 -1.586 6.781 -11.032 1.00 25.00 O ATOM 210 NE2 GLN A 15 -0.631 7.137 -9.079 1.00 25.00 N ATOM 0 H GLN A 15 1.036 5.516 -13.800 1.00 25.00 H new ATOM 0 HA GLN A 15 3.050 5.634 -11.793 1.00 25.00 H new ATOM 0 HB2 GLN A 15 0.173 4.735 -11.839 1.00 25.00 H new ATOM 0 HB3 GLN A 15 1.178 4.537 -10.417 1.00 25.00 H new ATOM 0 HG2 GLN A 15 1.528 6.900 -10.200 1.00 25.00 H new ATOM 0 HG3 GLN A 15 0.905 7.219 -11.807 1.00 25.00 H new ATOM 0 HE21 GLN A 15 0.232 7.176 -8.536 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -1.526 7.331 -8.629 1.00 25.00 H new ATOM 219 N LEU A 16 2.161 2.731 -13.054 1.00 25.00 N ATOM 220 CA LEU A 16 2.574 1.361 -13.200 1.00 25.00 C ATOM 221 C LEU A 16 4.070 1.275 -13.560 1.00 25.00 C ATOM 222 O LEU A 16 4.790 0.389 -13.062 1.00 25.00 O ATOM 223 CB LEU A 16 1.750 0.704 -14.302 1.00 25.00 C ATOM 224 CG LEU A 16 0.532 -0.101 -13.847 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.359 -0.481 -15.073 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.900 -1.329 -13.067 1.00 25.00 C ATOM 0 H LEU A 16 1.366 2.995 -13.636 1.00 25.00 H new ATOM 0 HA LEU A 16 2.415 0.845 -12.253 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.410 1.482 -14.986 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.404 0.043 -14.871 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.034 0.541 -13.172 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.222 -1.054 -14.732 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.700 0.427 -15.571 1.00 25.00 H new ATOM 0 HD13 LEU A 16 0.222 -1.082 -15.773 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.006 -1.858 -12.772 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.516 -1.982 -13.685 1.00 25.00 H new ATOM 0 HD23 LEU A 16 1.458 -1.041 -12.176 1.00 25.00 H new ATOM 238 N GLU A 17 4.546 2.192 -14.414 1.00 25.00 N ATOM 239 CA GLU A 17 5.911 2.169 -14.873 1.00 25.00 C ATOM 240 C GLU A 17 6.919 2.283 -13.748 1.00 25.00 C ATOM 241 O GLU A 17 8.037 1.818 -13.852 1.00 25.00 O ATOM 242 CB GLU A 17 6.178 3.339 -15.865 1.00 25.00 C ATOM 243 CG GLU A 17 5.594 3.010 -17.269 1.00 25.00 C ATOM 244 CD GLU A 17 5.696 4.156 -18.250 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.268 5.289 -18.007 1.00 25.00 O ATOM 246 OE2 GLU A 17 6.273 3.854 -19.365 1.00 25.00 O ATOM 0 H GLU A 17 3.989 2.957 -14.794 1.00 25.00 H new ATOM 0 HA GLU A 17 6.038 1.202 -15.360 1.00 25.00 H new ATOM 0 HB2 GLU A 17 5.728 4.256 -15.484 1.00 25.00 H new ATOM 0 HB3 GLU A 17 7.250 3.519 -15.944 1.00 25.00 H new ATOM 0 HG2 GLU A 17 6.117 2.145 -17.677 1.00 25.00 H new ATOM 0 HG3 GLU A 17 4.547 2.727 -17.161 1.00 25.00 H new ATOM 254 N ASN A 18 6.517 2.908 -12.659 1.00 25.00 N ATOM 255 CA ASN A 18 7.454 3.197 -11.554 1.00 25.00 C ATOM 256 C ASN A 18 7.746 1.907 -10.727 1.00 25.00 C ATOM 257 O ASN A 18 8.741 1.874 -10.020 1.00 25.00 O ATOM 258 CB ASN A 18 6.887 4.260 -10.593 1.00 25.00 C ATOM 259 CG ASN A 18 7.061 5.670 -11.118 1.00 25.00 C ATOM 260 OD1 ASN A 18 8.118 6.240 -11.045 1.00 25.00 O ATOM 261 ND2 ASN A 18 5.999 6.211 -11.685 1.00 25.00 N ATOM 0 H ASN A 18 5.562 3.229 -12.501 1.00 25.00 H new ATOM 0 HA ASN A 18 8.370 3.571 -12.010 1.00 25.00 H new ATOM 0 HB2 ASN A 18 5.827 4.066 -10.427 1.00 25.00 H new ATOM 0 HB3 ASN A 18 7.383 4.172 -9.626 1.00 25.00 H new ATOM 0 HD21 ASN A 18 6.055 7.148 -12.083 1.00 25.00 H new ATOM 0 HD22 ASN A 18 5.122 5.692 -11.725 1.00 25.00 H new ATOM 268 N TYR A 19 6.947 0.851 -10.866 1.00 25.00 N ATOM 269 CA TYR A 19 7.270 -0.457 -10.263 1.00 25.00 C ATOM 270 C TYR A 19 8.471 -1.089 -11.003 1.00 25.00 C ATOM 271 O TYR A 19 9.126 -1.987 -10.497 1.00 25.00 O ATOM 272 CB TYR A 19 6.056 -1.397 -10.355 1.00 25.00 C ATOM 273 CG TYR A 19 4.789 -0.838 -9.673 1.00 25.00 C ATOM 274 CD1 TYR A 19 4.806 -0.510 -8.307 1.00 25.00 C ATOM 275 CD2 TYR A 19 3.608 -0.646 -10.407 1.00 25.00 C ATOM 276 CE1 TYR A 19 3.617 -0.013 -7.684 1.00 25.00 C ATOM 277 CE2 TYR A 19 2.416 -0.167 -9.778 1.00 25.00 C ATOM 278 CZ TYR A 19 2.457 0.146 -8.412 1.00 25.00 C ATOM 279 OH TYR A 19 1.299 0.588 -7.842 1.00 25.00 O ATOM 0 H TYR A 19 6.071 0.867 -11.388 1.00 25.00 H new ATOM 0 HA TYR A 19 7.526 -0.309 -9.214 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.837 -1.593 -11.405 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.312 -2.353 -9.899 1.00 25.00 H new ATOM 0 HD1 TYR A 19 5.711 -0.632 -7.730 1.00 25.00 H new ATOM 0 HD2 TYR A 19 3.599 -0.864 -11.465 1.00 25.00 H new ATOM 0 HE1 TYR A 19 3.629 0.240 -6.634 1.00 25.00 H new ATOM 0 HE2 TYR A 19 1.503 -0.049 -10.344 1.00 25.00 H new ATOM 0 HH TYR A 19 0.596 0.633 -8.523 1.00 25.00 H new ATOM 289 N CYS A 20 8.747 -0.601 -12.220 1.00 25.00 N ATOM 290 CA CYS A 20 9.881 -1.058 -12.995 1.00 25.00 C ATOM 291 C CYS A 20 11.083 -0.148 -12.596 1.00 25.00 C ATOM 292 O CYS A 20 10.955 1.059 -12.397 1.00 25.00 O ATOM 293 CB CYS A 20 9.627 -0.931 -14.545 1.00 25.00 C ATOM 294 SG CYS A 20 8.260 -1.907 -15.234 1.00 25.00 S ATOM 0 H CYS A 20 8.188 0.116 -12.682 1.00 25.00 H new ATOM 0 HA CYS A 20 10.068 -2.112 -12.788 1.00 25.00 H new ATOM 0 HB2 CYS A 20 9.444 0.119 -14.774 1.00 25.00 H new ATOM 0 HB3 CYS A 20 10.543 -1.216 -15.064 1.00 25.00 H new ATOM 299 N ASN A 21 12.278 -0.763 -12.522 1.00 25.00 N ATOM 300 CA ASN A 21 13.507 -0.036 -12.124 1.00 25.00 C ATOM 301 C ASN A 21 14.123 0.779 -13.294 1.00 25.00 C ATOM 302 O ASN A 21 15.192 0.585 -13.796 1.00 25.00 O ATOM 303 CB ASN A 21 14.548 -0.974 -11.385 1.00 25.00 C ATOM 304 CG ASN A 21 15.204 -2.032 -12.265 1.00 25.00 C ATOM 305 OD1 ASN A 21 14.624 -2.723 -13.062 1.00 25.00 O ATOM 306 ND2 ASN A 21 16.485 -2.251 -12.022 1.00 25.00 N ATOM 307 OXT ASN A 21 13.341 1.792 -13.664 1.00 25.00 O ATOM 0 H ASN A 21 12.423 -1.751 -12.729 1.00 25.00 H new ATOM 0 HA ASN A 21 13.208 0.707 -11.385 1.00 25.00 H new ATOM 0 HB2 ASN A 21 15.329 -0.351 -10.949 1.00 25.00 H new ATOM 0 HB3 ASN A 21 14.041 -1.474 -10.560 1.00 25.00 H new ATOM 0 HD21 ASN A 21 16.975 -3.001 -12.509 1.00 25.00 H new ATOM 0 HD22 ASN A 21 16.983 -1.669 -11.348 1.00 25.00 H new ATOM 316 N PHE B 1 -5.354 0.978 -20.082 1.00 25.00 N ATOM 317 CA PHE B 1 -6.371 0.014 -19.559 1.00 25.00 C ATOM 318 C PHE B 1 -7.670 0.658 -19.041 1.00 25.00 C ATOM 319 O PHE B 1 -7.799 1.814 -18.771 1.00 25.00 O ATOM 320 CB PHE B 1 -5.803 -0.909 -18.429 1.00 25.00 C ATOM 321 CG PHE B 1 -4.483 -1.590 -18.791 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.421 -2.537 -19.822 1.00 25.00 C ATOM 323 CD2 PHE B 1 -3.330 -1.140 -18.172 1.00 25.00 C ATOM 324 CE1 PHE B 1 -3.194 -3.069 -20.227 1.00 25.00 C ATOM 325 CE2 PHE B 1 -2.093 -1.698 -18.560 1.00 25.00 C ATOM 326 CZ PHE B 1 -2.063 -2.669 -19.569 1.00 25.00 C ATOM 0 H1 PHE B 1 -4.418 0.525 -20.089 1.00 25.00 H new ATOM 0 H2 PHE B 1 -5.609 1.261 -21.050 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.327 1.819 -19.471 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.619 -0.576 -20.442 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -5.659 -0.315 -17.526 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -6.542 -1.674 -18.192 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.330 -2.859 -20.308 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -3.376 -0.378 -17.408 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.140 -3.778 -21.039 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -1.178 -1.379 -18.083 1.00 25.00 H new ATOM 0 HZ PHE B 1 -1.117 -3.116 -19.836 1.00 25.00 H new ATOM 337 N VAL B 2 -8.651 -0.213 -18.874 1.00 25.00 N ATOM 338 CA VAL B 2 -9.963 0.133 -18.330 1.00 25.00 C ATOM 339 C VAL B 2 -9.783 0.592 -16.883 1.00 25.00 C ATOM 340 O VAL B 2 -9.010 -0.006 -16.105 1.00 25.00 O ATOM 341 CB VAL B 2 -10.964 -1.088 -18.394 1.00 25.00 C ATOM 342 CG1 VAL B 2 -10.416 -2.317 -17.650 1.00 25.00 C ATOM 343 CG2 VAL B 2 -12.343 -0.670 -17.837 1.00 25.00 C ATOM 0 H VAL B 2 -8.561 -1.200 -19.116 1.00 25.00 H new ATOM 0 HA VAL B 2 -10.394 0.933 -18.932 1.00 25.00 H new ATOM 0 HB VAL B 2 -11.079 -1.376 -19.439 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -11.134 -3.134 -17.718 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -9.473 -2.625 -18.101 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -10.252 -2.065 -16.602 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -13.027 -1.517 -17.885 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -12.235 -0.349 -16.801 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -12.742 0.152 -18.432 1.00 25.00 H new ATOM 353 N ASN B 3 -10.481 1.675 -16.534 1.00 25.00 N ATOM 354 CA ASN B 3 -10.425 2.249 -15.195 1.00 25.00 C ATOM 355 C ASN B 3 -11.232 1.466 -14.161 1.00 25.00 C ATOM 356 O ASN B 3 -12.237 1.919 -13.634 1.00 25.00 O ATOM 357 CB ASN B 3 -10.895 3.710 -15.198 1.00 25.00 C ATOM 358 CG ASN B 3 -10.060 4.596 -16.087 1.00 25.00 C ATOM 359 OD1 ASN B 3 -9.057 5.225 -15.543 1.00 25.00 O flip ATOM 360 ND2 ASN B 3 -10.324 4.704 -17.262 1.00 25.00 N flip ATOM 0 H ASN B 3 -11.099 2.175 -17.173 1.00 25.00 H new ATOM 0 HA ASN B 3 -9.376 2.194 -14.903 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -11.934 3.751 -15.526 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -10.867 4.097 -14.179 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -11.117 4.197 -17.655 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -9.754 5.302 -17.860 1.00 25.00 H new ATOM 367 N GLN B 4 -10.756 0.302 -13.873 1.00 25.00 N ATOM 368 CA GLN B 4 -11.418 -0.645 -12.947 1.00 25.00 C ATOM 369 C GLN B 4 -10.429 -1.103 -11.842 1.00 25.00 C ATOM 370 O GLN B 4 -10.763 -1.998 -11.047 1.00 25.00 O ATOM 371 CB GLN B 4 -11.907 -1.891 -13.727 1.00 25.00 C ATOM 372 CG GLN B 4 -13.310 -2.347 -13.297 1.00 25.00 C ATOM 373 CD GLN B 4 -13.626 -3.773 -13.643 1.00 25.00 C ATOM 374 OE1 GLN B 4 -13.346 -4.284 -14.716 1.00 25.00 O ATOM 375 NE2 GLN B 4 -14.245 -4.450 -12.674 1.00 25.00 N ATOM 0 H GLN B 4 -9.884 -0.054 -14.264 1.00 25.00 H new ATOM 0 HA GLN B 4 -12.266 -0.138 -12.487 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -11.913 -1.667 -14.794 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -11.202 -2.708 -13.577 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -13.408 -2.216 -12.219 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -14.050 -1.698 -13.766 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -14.463 -3.990 -11.790 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -14.500 -5.427 -12.817 1.00 25.00 H new ATOM 384 N HIS B 5 -9.236 -0.499 -11.773 1.00 25.00 N ATOM 385 CA HIS B 5 -8.233 -0.817 -10.731 1.00 25.00 C ATOM 386 C HIS B 5 -8.209 -2.335 -10.327 1.00 25.00 C ATOM 387 O HIS B 5 -8.520 -2.711 -9.208 1.00 25.00 O ATOM 388 CB HIS B 5 -8.322 0.161 -9.547 1.00 25.00 C ATOM 389 CG HIS B 5 -9.515 0.009 -8.653 1.00 25.00 C ATOM 390 ND1 HIS B 5 -9.420 -0.245 -7.299 1.00 25.00 N ATOM 391 CD2 HIS B 5 -10.857 0.110 -8.890 1.00 25.00 C ATOM 392 CE1 HIS B 5 -10.616 -0.261 -6.788 1.00 25.00 C ATOM 393 NE2 HIS B 5 -11.482 -0.071 -7.735 1.00 25.00 N ATOM 0 H HIS B 5 -8.934 0.220 -12.430 1.00 25.00 H new ATOM 0 HA HIS B 5 -7.249 -0.659 -11.173 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -7.423 0.048 -8.941 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -8.316 1.177 -9.941 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -8.553 -0.396 -6.783 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -11.324 0.302 -9.845 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -10.850 -0.409 -5.744 1.00 25.00 H new ATOM 402 N LEU B 6 -7.841 -3.188 -11.294 1.00 25.00 N ATOM 403 CA LEU B 6 -7.706 -4.652 -11.058 1.00 25.00 C ATOM 404 C LEU B 6 -6.476 -4.750 -10.200 1.00 25.00 C ATOM 405 O LEU B 6 -5.485 -4.114 -10.469 1.00 25.00 O ATOM 406 CB LEU B 6 -7.485 -5.422 -12.347 1.00 25.00 C ATOM 407 CG LEU B 6 -8.543 -5.288 -13.458 1.00 25.00 C ATOM 408 CD1 LEU B 6 -8.015 -5.845 -14.779 1.00 25.00 C ATOM 409 CD2 LEU B 6 -9.842 -5.993 -13.058 1.00 25.00 C ATOM 0 H LEU B 6 -7.629 -2.900 -12.249 1.00 25.00 H new ATOM 0 HA LEU B 6 -8.605 -5.074 -10.608 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -6.525 -5.113 -12.761 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -7.398 -6.479 -12.094 1.00 25.00 H new ATOM 0 HG LEU B 6 -8.757 -4.228 -13.595 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -8.779 -5.740 -15.549 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -7.123 -5.294 -15.075 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -7.766 -6.899 -14.656 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -10.575 -5.886 -13.857 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -9.644 -7.051 -12.887 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -10.233 -5.545 -12.145 1.00 25.00 H new ATOM 421 N CYS B 7 -6.529 -5.606 -9.198 1.00 25.00 N ATOM 422 CA CYS B 7 -5.415 -5.810 -8.285 1.00 25.00 C ATOM 423 C CYS B 7 -4.960 -7.272 -8.460 1.00 25.00 C ATOM 424 O CYS B 7 -5.140 -7.890 -9.536 1.00 25.00 O ATOM 425 CB CYS B 7 -5.885 -5.509 -6.845 1.00 25.00 C ATOM 426 SG CYS B 7 -4.566 -5.316 -5.546 1.00 25.00 S ATOM 0 H CYS B 7 -7.345 -6.182 -8.992 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.576 -5.146 -8.492 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -6.475 -4.593 -6.866 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -6.553 -6.312 -6.532 1.00 25.00 H new ATOM 444 N SER B 9 -3.064 -10.776 -9.056 1.00 25.00 N ATOM 445 CA SER B 9 -2.365 -11.303 -10.244 1.00 25.00 C ATOM 446 C SER B 9 -2.620 -10.411 -11.454 1.00 25.00 C ATOM 447 O SER B 9 -1.744 -10.203 -12.262 1.00 25.00 O ATOM 448 CB SER B 9 -2.809 -12.732 -10.509 1.00 25.00 C ATOM 449 OG SER B 9 -2.156 -13.263 -11.630 1.00 25.00 O ATOM 0 HA SER B 9 -1.291 -11.305 -10.057 1.00 25.00 H new ATOM 0 HB2 SER B 9 -2.599 -13.349 -9.636 1.00 25.00 H new ATOM 0 HB3 SER B 9 -3.887 -12.758 -10.666 1.00 25.00 H new ATOM 0 HG SER B 9 -2.458 -14.184 -11.779 1.00 25.00 H new ATOM 455 N HIS B 10 -3.769 -9.760 -11.556 1.00 25.00 N ATOM 456 CA HIS B 10 -4.025 -8.907 -12.724 1.00 25.00 C ATOM 457 C HIS B 10 -3.164 -7.616 -12.700 1.00 25.00 C ATOM 458 O HIS B 10 -2.712 -7.166 -13.755 1.00 25.00 O ATOM 459 CB HIS B 10 -5.508 -8.520 -12.793 1.00 25.00 C ATOM 460 CG HIS B 10 -6.437 -9.688 -12.858 1.00 25.00 C ATOM 461 ND1 HIS B 10 -6.634 -10.456 -14.031 1.00 25.00 N ATOM 462 CD2 HIS B 10 -7.266 -10.249 -11.945 1.00 25.00 C ATOM 463 CE1 HIS B 10 -7.556 -11.376 -13.761 1.00 25.00 C ATOM 464 NE2 HIS B 10 -7.924 -11.274 -12.508 1.00 25.00 N ATOM 0 H HIS B 10 -4.523 -9.798 -10.871 1.00 25.00 H new ATOM 0 HA HIS B 10 -3.751 -9.487 -13.606 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -5.757 -7.918 -11.919 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -5.669 -7.891 -13.669 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -7.380 -9.922 -10.922 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -7.942 -12.097 -14.467 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -8.600 -11.875 -12.037 1.00 25.00 H new ATOM 473 N LEU B 11 -2.859 -7.114 -11.552 1.00 25.00 N ATOM 474 CA LEU B 11 -2.010 -5.909 -11.437 1.00 25.00 C ATOM 475 C LEU B 11 -0.610 -6.326 -11.830 1.00 25.00 C ATOM 476 O LEU B 11 0.085 -5.600 -12.538 1.00 25.00 O ATOM 477 CB LEU B 11 -2.096 -5.365 -10.034 1.00 25.00 C ATOM 478 CG LEU B 11 -1.378 -4.047 -9.657 1.00 25.00 C ATOM 479 CD1 LEU B 11 0.102 -4.129 -9.580 1.00 25.00 C ATOM 480 CD2 LEU B 11 -1.800 -2.930 -10.598 1.00 25.00 C ATOM 0 H LEU B 11 -3.171 -7.498 -10.660 1.00 25.00 H new ATOM 0 HA LEU B 11 -2.335 -5.102 -12.093 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -3.153 -5.232 -9.805 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -1.720 -6.139 -9.365 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.699 -3.831 -8.638 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.507 -3.154 -9.309 1.00 25.00 H new ATOM 0 HD12 LEU B 11 0.387 -4.862 -8.826 1.00 25.00 H new ATOM 0 HD13 LEU B 11 0.501 -4.431 -10.548 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.288 -2.008 -10.322 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -1.538 -3.198 -11.622 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -2.877 -2.782 -10.526 1.00 25.00 H new ATOM 492 N VAL B 12 -0.240 -7.543 -11.479 1.00 25.00 N ATOM 493 CA VAL B 12 1.082 -8.042 -11.844 1.00 25.00 C ATOM 494 C VAL B 12 1.150 -8.221 -13.377 1.00 25.00 C ATOM 495 O VAL B 12 2.144 -7.883 -14.002 1.00 25.00 O ATOM 496 CB VAL B 12 1.446 -9.396 -11.114 1.00 25.00 C ATOM 497 CG1 VAL B 12 2.895 -9.835 -11.476 1.00 25.00 C ATOM 498 CG2 VAL B 12 1.341 -9.177 -9.568 1.00 25.00 C ATOM 0 H VAL B 12 -0.819 -8.197 -10.952 1.00 25.00 H new ATOM 0 HA VAL B 12 1.818 -7.307 -11.517 1.00 25.00 H new ATOM 0 HB VAL B 12 0.755 -10.176 -11.434 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.131 -10.769 -10.966 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.973 -9.981 -12.553 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.598 -9.063 -11.163 1.00 25.00 H new ATOM 0 HG21 VAL B 12 1.590 -10.104 -9.051 1.00 25.00 H new ATOM 0 HG22 VAL B 12 2.036 -8.394 -9.263 1.00 25.00 H new ATOM 0 HG23 VAL B 12 0.324 -8.880 -9.311 1.00 25.00 H new ATOM 508 N GLU B 13 0.088 -8.717 -13.977 1.00 25.00 N ATOM 509 CA GLU B 13 0.066 -8.927 -15.422 1.00 25.00 C ATOM 510 C GLU B 13 0.115 -7.576 -16.225 1.00 25.00 C ATOM 511 O GLU B 13 0.785 -7.466 -17.252 1.00 25.00 O ATOM 512 CB GLU B 13 -1.181 -9.769 -15.790 1.00 25.00 C ATOM 513 CG GLU B 13 -1.201 -10.342 -17.169 1.00 25.00 C ATOM 514 CD GLU B 13 -2.388 -11.280 -17.381 1.00 25.00 C ATOM 515 OE1 GLU B 13 -3.128 -11.704 -16.501 1.00 25.00 O ATOM 516 OE2 GLU B 13 -2.575 -11.589 -18.614 1.00 25.00 O ATOM 0 H GLU B 13 -0.771 -8.983 -13.495 1.00 25.00 H new ATOM 0 HA GLU B 13 0.966 -9.472 -15.708 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.265 -10.589 -15.076 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.066 -9.145 -15.664 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.244 -9.532 -17.898 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.273 -10.885 -17.350 1.00 25.00 H new ATOM 524 N ALA B 14 -0.580 -6.540 -15.699 1.00 25.00 N ATOM 525 CA ALA B 14 -0.582 -5.215 -16.329 1.00 25.00 C ATOM 526 C ALA B 14 0.856 -4.661 -16.278 1.00 25.00 C ATOM 527 O ALA B 14 1.373 -4.173 -17.266 1.00 25.00 O ATOM 528 CB ALA B 14 -1.578 -4.249 -15.639 1.00 25.00 C ATOM 0 H ALA B 14 -1.139 -6.603 -14.848 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.914 -5.306 -17.363 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.548 -3.279 -16.136 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.586 -4.659 -15.703 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -1.301 -4.128 -14.592 1.00 25.00 H new ATOM 534 N LEU B 15 1.505 -4.841 -15.124 1.00 25.00 N ATOM 535 CA LEU B 15 2.878 -4.429 -14.927 1.00 25.00 C ATOM 536 C LEU B 15 3.802 -5.185 -15.925 1.00 25.00 C ATOM 537 O LEU B 15 4.706 -4.580 -16.492 1.00 25.00 O ATOM 538 CB LEU B 15 3.281 -4.707 -13.509 1.00 25.00 C ATOM 539 CG LEU B 15 4.741 -4.427 -13.139 1.00 25.00 C ATOM 540 CD1 LEU B 15 5.225 -3.068 -13.561 1.00 25.00 C ATOM 541 CD2 LEU B 15 4.854 -4.563 -11.592 1.00 25.00 C ATOM 0 H LEU B 15 1.083 -5.278 -14.305 1.00 25.00 H new ATOM 0 HA LEU B 15 2.975 -3.360 -15.115 1.00 25.00 H new ATOM 0 HB2 LEU B 15 2.644 -4.114 -12.852 1.00 25.00 H new ATOM 0 HB3 LEU B 15 3.071 -5.755 -13.295 1.00 25.00 H new ATOM 0 HG LEU B 15 5.370 -5.141 -13.670 1.00 25.00 H new ATOM 0 HD11 LEU B 15 6.267 -2.944 -13.264 1.00 25.00 H new ATOM 0 HD12 LEU B 15 5.142 -2.972 -14.644 1.00 25.00 H new ATOM 0 HD13 LEU B 15 4.618 -2.300 -13.082 1.00 25.00 H new ATOM 0 HD21 LEU B 15 5.882 -4.371 -11.284 1.00 25.00 H new ATOM 0 HD22 LEU B 15 4.191 -3.842 -11.114 1.00 25.00 H new ATOM 0 HD23 LEU B 15 4.568 -5.572 -11.294 1.00 25.00 H new ATOM 553 N TYR B 16 3.551 -6.451 -16.159 1.00 25.00 N ATOM 554 CA TYR B 16 4.358 -7.203 -17.110 1.00 25.00 C ATOM 555 C TYR B 16 4.209 -6.633 -18.514 1.00 25.00 C ATOM 556 O TYR B 16 5.182 -6.481 -19.252 1.00 25.00 O ATOM 557 CB TYR B 16 3.949 -8.658 -17.072 1.00 25.00 C ATOM 558 CG TYR B 16 4.761 -9.569 -17.974 1.00 25.00 C ATOM 559 CD1 TYR B 16 6.103 -9.886 -17.735 1.00 25.00 C ATOM 560 CD2 TYR B 16 4.116 -10.193 -19.103 1.00 25.00 C ATOM 561 CE1 TYR B 16 6.848 -10.709 -18.610 1.00 25.00 C ATOM 562 CE2 TYR B 16 4.833 -11.018 -19.972 1.00 25.00 C ATOM 563 CZ TYR B 16 6.185 -11.292 -19.715 1.00 25.00 C ATOM 564 OH TYR B 16 6.872 -12.126 -20.579 1.00 25.00 O ATOM 0 H TYR B 16 2.804 -6.984 -15.713 1.00 25.00 H new ATOM 0 HA TYR B 16 5.409 -7.121 -16.832 1.00 25.00 H new ATOM 0 HB2 TYR B 16 4.031 -9.018 -16.046 1.00 25.00 H new ATOM 0 HB3 TYR B 16 2.899 -8.733 -17.353 1.00 25.00 H new ATOM 0 HD1 TYR B 16 6.585 -9.489 -16.854 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.065 -10.020 -19.279 1.00 25.00 H new ATOM 0 HE1 TYR B 16 7.899 -10.888 -18.439 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.349 -11.444 -20.839 1.00 25.00 H new ATOM 0 HH TYR B 16 6.266 -12.440 -21.282 1.00 25.00 H new ATOM 574 N LEU B 17 2.962 -6.294 -18.872 1.00 25.00 N ATOM 575 CA LEU B 17 2.644 -5.717 -20.173 1.00 25.00 C ATOM 576 C LEU B 17 3.330 -4.382 -20.447 1.00 25.00 C ATOM 577 O LEU B 17 3.854 -4.116 -21.521 1.00 25.00 O ATOM 578 CB LEU B 17 1.110 -5.603 -20.359 1.00 25.00 C ATOM 579 CG LEU B 17 0.345 -6.959 -20.562 1.00 25.00 C ATOM 580 CD1 LEU B 17 -1.212 -6.815 -20.352 1.00 25.00 C ATOM 581 CD2 LEU B 17 0.625 -7.515 -21.970 1.00 25.00 C ATOM 0 H LEU B 17 2.152 -6.414 -18.264 1.00 25.00 H new ATOM 0 HA LEU B 17 3.047 -6.408 -20.913 1.00 25.00 H new ATOM 0 HB2 LEU B 17 0.693 -5.099 -19.487 1.00 25.00 H new ATOM 0 HB3 LEU B 17 0.914 -4.964 -21.220 1.00 25.00 H new ATOM 0 HG LEU B 17 0.714 -7.649 -19.804 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.691 -7.782 -20.505 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.412 -6.467 -19.339 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.611 -6.096 -21.068 1.00 25.00 H new ATOM 0 HD21 LEU B 17 0.091 -8.456 -22.103 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.288 -6.798 -22.718 1.00 25.00 H new ATOM 0 HD23 LEU B 17 1.695 -7.686 -22.088 1.00 25.00 H new ATOM 593 N VAL B 18 3.342 -3.500 -19.438 1.00 25.00 N ATOM 594 CA VAL B 18 3.985 -2.190 -19.608 1.00 25.00 C ATOM 595 C VAL B 18 5.523 -2.249 -19.477 1.00 25.00 C ATOM 596 O VAL B 18 6.201 -1.455 -20.138 1.00 25.00 O ATOM 597 CB VAL B 18 3.406 -1.092 -18.636 1.00 25.00 C ATOM 598 CG1 VAL B 18 1.872 -0.985 -18.729 1.00 25.00 C ATOM 599 CG2 VAL B 18 3.773 -1.360 -17.166 1.00 25.00 C ATOM 0 H VAL B 18 2.927 -3.662 -18.521 1.00 25.00 H new ATOM 0 HA VAL B 18 3.746 -1.898 -20.631 1.00 25.00 H new ATOM 0 HB VAL B 18 3.861 -0.157 -18.961 1.00 25.00 H new ATOM 0 HG11 VAL B 18 1.519 -0.216 -18.042 1.00 25.00 H new ATOM 0 HG12 VAL B 18 1.587 -0.720 -19.747 1.00 25.00 H new ATOM 0 HG13 VAL B 18 1.424 -1.943 -18.464 1.00 25.00 H new ATOM 0 HG21 VAL B 18 3.351 -0.576 -16.537 1.00 25.00 H new ATOM 0 HG22 VAL B 18 3.371 -2.326 -16.861 1.00 25.00 H new ATOM 0 HG23 VAL B 18 4.858 -1.368 -17.057 1.00 25.00 H new ATOM 609 N CYS B 19 6.070 -3.224 -18.736 1.00 25.00 N ATOM 610 CA CYS B 19 7.525 -3.374 -18.633 1.00 25.00 C ATOM 611 C CYS B 19 8.146 -4.148 -19.763 1.00 25.00 C ATOM 612 O CYS B 19 9.380 -3.998 -20.073 1.00 25.00 O ATOM 613 CB CYS B 19 7.869 -4.068 -17.331 1.00 25.00 C ATOM 614 SG CYS B 19 9.217 -3.241 -16.478 1.00 25.00 S ATOM 0 H CYS B 19 5.533 -3.911 -18.206 1.00 25.00 H new ATOM 0 HA CYS B 19 7.934 -2.364 -18.677 1.00 25.00 H new ATOM 0 HB2 CYS B 19 6.990 -4.091 -16.687 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.145 -5.103 -17.531 1.00 25.00 H new ATOM 619 N GLY B 20 7.356 -5.006 -20.374 1.00 25.00 N ATOM 620 CA GLY B 20 7.868 -5.839 -21.447 1.00 25.00 C ATOM 621 C GLY B 20 8.231 -7.167 -20.854 1.00 25.00 C ATOM 622 O GLY B 20 8.234 -7.384 -19.655 1.00 25.00 O ATOM 0 H GLY B 20 6.370 -5.146 -20.152 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.118 -5.961 -22.229 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.739 -5.375 -21.910 1.00 25.00 H new ATOM 626 N GLU B 21 8.503 -8.084 -21.740 1.00 25.00 N ATOM 627 CA GLU B 21 8.834 -9.487 -21.410 1.00 25.00 C ATOM 628 C GLU B 21 10.160 -9.636 -20.578 1.00 25.00 C ATOM 629 O GLU B 21 10.525 -10.754 -20.182 1.00 25.00 O ATOM 630 CB GLU B 21 8.879 -10.283 -22.720 1.00 25.00 C ATOM 631 CG GLU B 21 7.462 -10.385 -23.410 1.00 25.00 C ATOM 632 CD GLU B 21 7.471 -11.283 -24.614 1.00 25.00 C ATOM 633 OE1 GLU B 21 8.487 -11.556 -25.191 1.00 25.00 O ATOM 634 OE2 GLU B 21 6.298 -11.712 -24.965 1.00 25.00 O ATOM 0 H GLU B 21 8.507 -7.896 -22.742 1.00 25.00 H new ATOM 0 HA GLU B 21 8.060 -9.887 -20.755 1.00 25.00 H new ATOM 0 HB2 GLU B 21 9.581 -9.809 -23.406 1.00 25.00 H new ATOM 0 HB3 GLU B 21 9.256 -11.286 -22.520 1.00 25.00 H new ATOM 0 HG2 GLU B 21 6.736 -10.758 -22.688 1.00 25.00 H new ATOM 0 HG3 GLU B 21 7.133 -9.389 -23.706 1.00 25.00 H new ATOM 642 N ARG B 22 10.824 -8.510 -20.337 1.00 25.00 N ATOM 643 CA ARG B 22 12.045 -8.464 -19.543 1.00 25.00 C ATOM 644 C ARG B 22 11.739 -8.676 -18.065 1.00 25.00 C ATOM 645 O ARG B 22 12.590 -9.045 -17.310 1.00 25.00 O ATOM 646 CB ARG B 22 12.758 -7.124 -19.687 1.00 25.00 C ATOM 647 CG ARG B 22 13.126 -6.729 -21.140 1.00 25.00 C ATOM 648 CD ARG B 22 12.070 -5.837 -21.722 1.00 25.00 C ATOM 649 NE ARG B 22 12.637 -4.661 -22.402 1.00 25.00 N ATOM 650 CZ ARG B 22 13.113 -4.624 -23.635 1.00 25.00 C ATOM 651 NH1 ARG B 22 13.127 -5.672 -24.389 1.00 25.00 N ATOM 652 NH2 ARG B 22 13.544 -3.455 -24.082 1.00 25.00 N ATOM 0 H ARG B 22 10.528 -7.600 -20.689 1.00 25.00 H new ATOM 0 HA ARG B 22 12.688 -9.262 -19.915 1.00 25.00 H new ATOM 0 HB2 ARG B 22 12.123 -6.345 -19.265 1.00 25.00 H new ATOM 0 HB3 ARG B 22 13.671 -7.150 -19.091 1.00 25.00 H new ATOM 0 HG2 ARG B 22 14.089 -6.219 -21.152 1.00 25.00 H new ATOM 0 HG3 ARG B 22 13.232 -7.625 -21.752 1.00 25.00 H new ATOM 0 HD2 ARG B 22 11.468 -6.407 -22.430 1.00 25.00 H new ATOM 0 HD3 ARG B 22 11.401 -5.506 -20.928 1.00 25.00 H new ATOM 0 HE ARG B 22 12.665 -3.791 -21.871 1.00 25.00 H new ATOM 0 HH11 ARG B 22 12.765 -6.558 -24.037 1.00 25.00 H new ATOM 0 HH12 ARG B 22 13.500 -5.614 -25.336 1.00 25.00 H new ATOM 0 HH21 ARG B 22 13.500 -2.632 -23.481 1.00 25.00 H new ATOM 0 HH22 ARG B 22 13.920 -3.377 -25.027 1.00 25.00 H new ATOM 666 N GLY B 23 10.505 -8.384 -17.671 1.00 25.00 N ATOM 667 CA GLY B 23 10.127 -8.457 -16.283 1.00 25.00 C ATOM 668 C GLY B 23 10.433 -7.138 -15.603 1.00 25.00 C ATOM 669 O GLY B 23 10.773 -6.221 -16.265 1.00 25.00 O ATOM 0 H GLY B 23 9.756 -8.095 -18.300 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.065 -8.684 -16.196 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.667 -9.266 -15.791 1.00 25.00 H new ATOM 673 N PHE B 24 10.329 -7.061 -14.292 1.00 25.00 N ATOM 674 CA PHE B 24 10.374 -5.754 -13.565 1.00 25.00 C ATOM 675 C PHE B 24 11.089 -5.753 -12.173 1.00 25.00 C ATOM 676 O PHE B 24 11.678 -4.758 -11.761 1.00 25.00 O ATOM 677 CB PHE B 24 8.909 -5.272 -13.364 1.00 25.00 C ATOM 678 CG PHE B 24 7.939 -6.392 -13.117 1.00 25.00 C ATOM 679 CD1 PHE B 24 7.770 -6.889 -11.804 1.00 25.00 C ATOM 680 CD2 PHE B 24 7.191 -6.980 -14.168 1.00 25.00 C ATOM 681 CE1 PHE B 24 6.900 -7.991 -11.557 1.00 25.00 C ATOM 682 CE2 PHE B 24 6.325 -8.072 -13.932 1.00 25.00 C ATOM 683 CZ PHE B 24 6.198 -8.586 -12.635 1.00 25.00 C ATOM 0 H PHE B 24 10.212 -7.872 -13.685 1.00 25.00 H new ATOM 0 HA PHE B 24 10.977 -5.095 -14.189 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.875 -4.580 -12.523 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.593 -4.716 -14.247 1.00 25.00 H new ATOM 0 HD1 PHE B 24 8.303 -6.431 -10.984 1.00 25.00 H new ATOM 0 HD2 PHE B 24 7.285 -6.586 -15.169 1.00 25.00 H new ATOM 0 HE1 PHE B 24 6.776 -8.371 -10.553 1.00 25.00 H new ATOM 0 HE2 PHE B 24 5.765 -8.507 -14.746 1.00 25.00 H new ATOM 0 HZ PHE B 24 5.562 -9.440 -12.456 1.00 25.00 H new