USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 173 hydrogens (2 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 1 PHE N :NH3+ 174:sc= -0.0143 (180deg=-0.0597) USER MOD Set 1.2: A 2 ASN :FLIP amide:sc= -9.05! C(o=-10!,f=-9.1!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00361 X(o=-0.0036,f=0) USER MOD Single : A 18 GLN : amide:sc=-0.00406 X(o=-0.0041,f=0) USER MOD Single : A 19 HIS :FLIP no HE2:sc= 0.0362 F(o=-0.66,f=0.036) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -3.813 -13.761 -19.167 1.00 0.00 N ATOM 2 CA PHE A 1 -2.979 -13.049 -20.119 1.00 0.00 C ATOM 3 C PHE A 1 -3.086 -11.536 -19.920 1.00 0.00 C ATOM 4 O PHE A 1 -3.973 -10.894 -20.480 1.00 0.00 O ATOM 5 CB PHE A 1 -3.490 -13.405 -21.517 1.00 0.00 C ATOM 6 CG PHE A 1 -3.024 -14.773 -22.020 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.471 -15.908 -21.417 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.163 -14.855 -23.069 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.039 -17.177 -21.884 1.00 0.00 C ATOM 10 CE2 PHE A 1 -1.732 -16.125 -23.537 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.179 -17.259 -22.934 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.802 -14.777 -19.388 1.00 0.00 H new ATOM 0 H2 PHE A 1 -3.447 -13.612 -18.205 1.00 0.00 H new ATOM 0 H3 PHE A 1 -4.788 -13.405 -19.226 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.935 -13.333 -19.983 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.580 -13.383 -21.511 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.160 -12.639 -22.219 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -4.154 -15.843 -20.583 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.807 -13.954 -23.547 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -3.394 -18.078 -21.405 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -1.049 -16.190 -24.371 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.851 -18.225 -23.289 1.00 0.00 H new ATOM 21 N ASN A 2 -2.170 -11.010 -19.120 1.00 0.00 N ATOM 22 CA ASN A 2 -2.152 -9.584 -18.839 1.00 0.00 C ATOM 23 C ASN A 2 -0.767 -9.189 -18.323 1.00 0.00 C ATOM 24 O ASN A 2 -0.169 -8.231 -18.811 1.00 0.00 O ATOM 25 CB ASN A 2 -3.179 -9.220 -17.765 1.00 0.00 C ATOM 26 CG ASN A 2 -2.936 -10.018 -16.482 1.00 0.00 C ATOM 27 OD1 ASN A 2 -2.884 -11.335 -16.665 1.00 0.00 O flip ATOM 28 ND2 ASN A 2 -2.805 -9.474 -15.398 1.00 0.00 N flip ATOM 0 H ASN A 2 -1.435 -11.545 -18.658 1.00 0.00 H new ATOM 0 HA ASN A 2 -2.394 -9.055 -19.761 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.123 -8.153 -17.550 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.185 -9.418 -18.136 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.856 -8.458 -15.328 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.645 -10.035 -14.562 1.00 0.00 H new ATOM 35 N ALA A 3 -0.298 -9.946 -17.341 1.00 0.00 N ATOM 36 CA ALA A 3 1.005 -9.686 -16.754 1.00 0.00 C ATOM 37 C ALA A 3 0.827 -9.284 -15.289 1.00 0.00 C ATOM 38 O ALA A 3 1.436 -9.878 -14.400 1.00 0.00 O ATOM 39 CB ALA A 3 1.728 -8.612 -17.570 1.00 0.00 C ATOM 0 H ALA A 3 -0.797 -10.739 -16.938 1.00 0.00 H new ATOM 0 HA ALA A 3 1.623 -10.584 -16.777 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.706 -8.417 -17.129 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.855 -8.958 -18.596 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.139 -7.695 -17.567 1.00 0.00 H new ATOM 45 N PRO A 4 -0.031 -8.252 -15.076 1.00 0.00 N ATOM 46 CA PRO A 4 -0.297 -7.762 -13.733 1.00 0.00 C ATOM 47 C PRO A 4 -1.210 -8.724 -12.971 1.00 0.00 C ATOM 48 O PRO A 4 -2.428 -8.690 -13.134 1.00 0.00 O ATOM 49 CB PRO A 4 -0.913 -6.387 -13.930 1.00 0.00 C ATOM 50 CG PRO A 4 -1.397 -6.350 -15.370 1.00 0.00 C ATOM 51 CD PRO A 4 -0.770 -7.523 -16.104 1.00 0.00 C ATOM 0 HA PRO A 4 0.604 -7.695 -13.123 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.738 -6.226 -13.236 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.181 -5.601 -13.743 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.484 -6.413 -15.409 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.115 -5.409 -15.843 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.530 -8.153 -16.567 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.109 -7.183 -16.901 1.00 0.00 H new ATOM 59 N PHE A 5 -0.586 -9.560 -12.153 1.00 0.00 N ATOM 60 CA PHE A 5 -1.327 -10.528 -11.365 1.00 0.00 C ATOM 61 C PHE A 5 -1.769 -9.927 -10.029 1.00 0.00 C ATOM 62 O PHE A 5 -2.172 -10.651 -9.120 1.00 0.00 O ATOM 63 CB PHE A 5 -0.383 -11.701 -11.094 1.00 0.00 C ATOM 64 CG PHE A 5 -1.016 -13.075 -11.320 1.00 0.00 C ATOM 65 CD1 PHE A 5 -1.454 -13.427 -12.559 1.00 0.00 C ATOM 66 CD2 PHE A 5 -1.141 -13.946 -10.282 1.00 0.00 C ATOM 67 CE1 PHE A 5 -2.042 -14.702 -12.768 1.00 0.00 C ATOM 68 CE2 PHE A 5 -1.729 -15.221 -10.493 1.00 0.00 C ATOM 69 CZ PHE A 5 -2.167 -15.573 -11.731 1.00 0.00 C ATOM 0 H PHE A 5 0.425 -9.586 -12.020 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.221 -10.840 -11.906 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.492 -11.606 -11.737 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.030 -11.640 -10.064 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.354 -12.737 -13.383 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.793 -13.668 -9.298 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.390 -14.981 -13.752 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.828 -15.912 -9.669 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.614 -16.543 -11.891 1.00 0.00 H new ATOM 79 N ASP A 6 -1.679 -8.607 -9.953 1.00 0.00 N ATOM 80 CA ASP A 6 -2.065 -7.899 -8.744 1.00 0.00 C ATOM 81 C ASP A 6 -3.243 -6.974 -9.053 1.00 0.00 C ATOM 82 O ASP A 6 -3.712 -6.919 -10.190 1.00 0.00 O ATOM 83 CB ASP A 6 -0.913 -7.038 -8.219 1.00 0.00 C ATOM 84 CG ASP A 6 0.486 -7.549 -8.565 1.00 0.00 C ATOM 85 OD1 ASP A 6 0.910 -8.617 -8.099 1.00 0.00 O ATOM 86 OD2 ASP A 6 1.162 -6.791 -9.361 1.00 0.00 O ATOM 0 H ASP A 6 -1.344 -8.009 -10.709 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.335 -8.640 -7.991 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.023 -6.029 -8.616 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.999 -6.965 -7.135 1.00 0.00 H new ATOM 92 N VAL A 7 -3.688 -6.270 -8.024 1.00 0.00 N ATOM 93 CA VAL A 7 -4.804 -5.350 -8.172 1.00 0.00 C ATOM 94 C VAL A 7 -5.935 -6.045 -8.931 1.00 0.00 C ATOM 95 O VAL A 7 -6.697 -5.396 -9.647 1.00 0.00 O ATOM 96 CB VAL A 7 -4.333 -4.060 -8.848 1.00 0.00 C ATOM 97 CG1 VAL A 7 -3.178 -3.425 -8.072 1.00 0.00 C ATOM 98 CG2 VAL A 7 -3.940 -4.318 -10.304 1.00 0.00 C ATOM 0 H VAL A 7 -3.296 -6.317 -7.083 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.196 -5.065 -7.196 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.165 -3.356 -8.845 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.862 -2.510 -8.573 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.506 -3.189 -7.060 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.341 -4.122 -8.029 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.609 -3.386 -10.762 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -3.130 -5.047 -10.339 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.800 -4.705 -10.850 1.00 0.00 H new ATOM 108 N GLY A 8 -6.009 -7.355 -8.750 1.00 0.00 N ATOM 109 CA GLY A 8 -7.034 -8.145 -9.410 1.00 0.00 C ATOM 110 C GLY A 8 -6.943 -9.616 -8.998 1.00 0.00 C ATOM 111 O GLY A 8 -7.168 -10.508 -9.814 1.00 0.00 O ATOM 0 H GLY A 8 -5.376 -7.889 -8.155 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.019 -7.753 -9.157 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.925 -8.059 -10.491 1.00 0.00 H new ATOM 115 N ILE A 9 -6.612 -9.823 -7.732 1.00 0.00 N ATOM 116 CA ILE A 9 -6.489 -11.170 -7.201 1.00 0.00 C ATOM 117 C ILE A 9 -7.094 -11.219 -5.797 1.00 0.00 C ATOM 118 O ILE A 9 -7.891 -10.356 -5.431 1.00 0.00 O ATOM 119 CB ILE A 9 -5.033 -11.638 -7.260 1.00 0.00 C ATOM 120 CG1 ILE A 9 -4.951 -13.146 -7.505 1.00 0.00 C ATOM 121 CG2 ILE A 9 -4.273 -11.220 -6.000 1.00 0.00 C ATOM 122 CD1 ILE A 9 -4.633 -13.445 -8.972 1.00 0.00 C ATOM 0 H ILE A 9 -6.425 -9.080 -7.058 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.052 -11.874 -7.815 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.550 -11.148 -8.106 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.182 -13.581 -6.866 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.896 -13.615 -7.231 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.241 -11.564 -6.067 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.288 -10.134 -5.910 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.748 -11.663 -5.125 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.580 -14.524 -9.120 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.416 -13.030 -9.606 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.676 -12.995 -9.236 1.00 0.00 H new ATOM 134 N LYS A 10 -6.693 -12.237 -5.049 1.00 0.00 N ATOM 135 CA LYS A 10 -7.187 -12.408 -3.693 1.00 0.00 C ATOM 136 C LYS A 10 -6.839 -11.167 -2.867 1.00 0.00 C ATOM 137 O LYS A 10 -5.668 -10.814 -2.735 1.00 0.00 O ATOM 138 CB LYS A 10 -6.660 -13.714 -3.093 1.00 0.00 C ATOM 139 CG LYS A 10 -7.454 -14.914 -3.612 1.00 0.00 C ATOM 140 CD LYS A 10 -6.742 -15.571 -4.797 1.00 0.00 C ATOM 141 CE LYS A 10 -7.685 -15.709 -5.994 1.00 0.00 C ATOM 142 NZ LYS A 10 -8.262 -17.070 -6.045 1.00 0.00 N ATOM 0 H LYS A 10 -6.032 -12.951 -5.356 1.00 0.00 H new ATOM 0 HA LYS A 10 -8.273 -12.498 -3.691 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.606 -13.835 -3.344 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.726 -13.672 -2.006 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.584 -15.642 -2.812 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.450 -14.592 -3.915 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.874 -14.976 -5.080 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.373 -16.554 -4.505 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.484 -14.971 -5.922 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.143 -15.503 -6.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.899 -17.146 -6.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.497 -17.768 -6.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.796 -17.254 -5.172 1.00 0.00 H new ATOM 155 N LEU A 11 -7.877 -10.541 -2.334 1.00 0.00 N ATOM 156 CA LEU A 11 -7.696 -9.347 -1.525 1.00 0.00 C ATOM 157 C LEU A 11 -6.750 -8.386 -2.247 1.00 0.00 C ATOM 158 O LEU A 11 -5.580 -8.273 -1.885 1.00 0.00 O ATOM 159 CB LEU A 11 -7.236 -9.721 -0.115 1.00 0.00 C ATOM 160 CG LEU A 11 -7.603 -8.734 0.995 1.00 0.00 C ATOM 161 CD1 LEU A 11 -9.119 -8.676 1.198 1.00 0.00 C ATOM 162 CD2 LEU A 11 -6.863 -9.066 2.292 1.00 0.00 C ATOM 0 H LEU A 11 -8.846 -10.838 -2.446 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.644 -8.825 -1.398 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.658 -10.694 0.137 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.152 -9.837 -0.127 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.281 -7.739 0.687 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.353 -7.967 1.992 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.598 -8.355 0.273 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.487 -9.664 1.473 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.142 -8.349 3.064 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.131 -10.071 2.617 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.788 -9.014 2.121 1.00 0.00 H new ATOM 174 N SER A 12 -7.292 -7.718 -3.254 1.00 0.00 N ATOM 175 CA SER A 12 -6.509 -6.770 -4.029 1.00 0.00 C ATOM 176 C SER A 12 -7.418 -5.669 -4.581 1.00 0.00 C ATOM 177 O SER A 12 -7.075 -5.008 -5.560 1.00 0.00 O ATOM 178 CB SER A 12 -5.770 -7.469 -5.171 1.00 0.00 C ATOM 179 OG SER A 12 -4.357 -7.415 -5.004 1.00 0.00 O ATOM 0 H SER A 12 -8.263 -7.814 -3.551 1.00 0.00 H new ATOM 0 HA SER A 12 -5.764 -6.323 -3.371 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.089 -8.510 -5.226 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.041 -7.002 -6.118 1.00 0.00 H new ATOM 0 HG SER A 12 -3.921 -7.874 -5.753 1.00 0.00 H new ATOM 185 N GLY A 13 -8.560 -5.506 -3.929 1.00 0.00 N ATOM 186 CA GLY A 13 -9.521 -4.498 -4.341 1.00 0.00 C ATOM 187 C GLY A 13 -9.464 -3.277 -3.420 1.00 0.00 C ATOM 188 O GLY A 13 -10.479 -2.877 -2.851 1.00 0.00 O ATOM 0 H GLY A 13 -8.841 -6.056 -3.117 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.317 -4.194 -5.367 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.525 -4.921 -4.328 1.00 0.00 H new ATOM 192 N ALA A 14 -8.268 -2.720 -3.301 1.00 0.00 N ATOM 193 CA ALA A 14 -8.066 -1.553 -2.459 1.00 0.00 C ATOM 194 C ALA A 14 -7.150 -0.562 -3.179 1.00 0.00 C ATOM 195 O ALA A 14 -7.624 0.398 -3.785 1.00 0.00 O ATOM 196 CB ALA A 14 -7.502 -1.992 -1.106 1.00 0.00 C ATOM 0 H ALA A 14 -7.429 -3.055 -3.774 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.013 -1.048 -2.269 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.350 -1.117 -0.474 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.204 -2.672 -0.623 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.550 -2.500 -1.256 1.00 0.00 H new ATOM 202 N GLN A 15 -5.856 -0.828 -3.089 1.00 0.00 N ATOM 203 CA GLN A 15 -4.870 0.029 -3.724 1.00 0.00 C ATOM 204 C GLN A 15 -4.109 -0.746 -4.803 1.00 0.00 C ATOM 205 O GLN A 15 -4.697 -1.549 -5.525 1.00 0.00 O ATOM 206 CB GLN A 15 -3.908 0.618 -2.691 1.00 0.00 C ATOM 207 CG GLN A 15 -3.354 1.964 -3.163 1.00 0.00 C ATOM 208 CD GLN A 15 -3.680 3.072 -2.160 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.857 3.481 -1.357 1.00 0.00 O ATOM 210 NE2 GLN A 15 -4.923 3.535 -2.250 1.00 0.00 N ATOM 0 H GLN A 15 -5.467 -1.625 -2.586 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.392 0.859 -4.200 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.424 0.747 -1.740 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.086 -0.077 -2.516 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.274 1.892 -3.293 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.776 2.214 -4.137 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.562 3.149 -2.945 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.238 4.276 -1.624 1.00 0.00 H new ATOM 219 N TYR A 16 -2.814 -0.477 -4.876 1.00 0.00 N ATOM 220 CA TYR A 16 -1.967 -1.139 -5.854 1.00 0.00 C ATOM 221 C TYR A 16 -0.676 -1.645 -5.208 1.00 0.00 C ATOM 222 O TYR A 16 0.323 -0.928 -5.163 1.00 0.00 O ATOM 223 CB TYR A 16 -1.618 -0.076 -6.898 1.00 0.00 C ATOM 224 CG TYR A 16 -1.400 1.320 -6.315 1.00 0.00 C ATOM 225 CD1 TYR A 16 -2.472 2.173 -6.145 1.00 0.00 C ATOM 226 CD2 TYR A 16 -0.130 1.729 -5.957 1.00 0.00 C ATOM 227 CE1 TYR A 16 -2.266 3.489 -5.597 1.00 0.00 C ATOM 228 CE2 TYR A 16 0.076 3.044 -5.409 1.00 0.00 C ATOM 229 CZ TYR A 16 -1.002 3.859 -5.256 1.00 0.00 C ATOM 230 OH TYR A 16 -0.808 5.101 -4.737 1.00 0.00 O ATOM 0 H TYR A 16 -2.331 0.190 -4.274 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.480 -1.998 -6.287 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.715 -0.383 -7.426 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.419 -0.029 -7.636 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.465 1.853 -6.423 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.709 1.062 -6.088 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.096 4.166 -5.460 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.064 3.376 -5.126 1.00 0.00 H new ATOM 0 HH TYR A 16 0.143 5.228 -4.539 1.00 0.00 H new ATOM 240 N GLN A 17 -0.737 -2.877 -4.723 1.00 0.00 N ATOM 241 CA GLN A 17 0.414 -3.487 -4.081 1.00 0.00 C ATOM 242 C GLN A 17 0.948 -2.578 -2.972 1.00 0.00 C ATOM 243 O GLN A 17 2.080 -2.741 -2.522 1.00 0.00 O ATOM 244 CB GLN A 17 1.508 -3.803 -5.104 1.00 0.00 C ATOM 245 CG GLN A 17 2.139 -5.170 -4.826 1.00 0.00 C ATOM 246 CD GLN A 17 3.658 -5.117 -4.998 1.00 0.00 C ATOM 247 OE1 GLN A 17 4.386 -4.613 -4.159 1.00 0.00 O ATOM 248 NE2 GLN A 17 4.094 -5.665 -6.129 1.00 0.00 N ATOM 0 H GLN A 17 -1.567 -3.469 -4.762 1.00 0.00 H new ATOM 0 HA GLN A 17 0.098 -4.428 -3.632 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.086 -3.791 -6.109 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.276 -3.030 -5.071 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.895 -5.488 -3.812 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.718 -5.913 -5.503 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.430 -6.070 -6.789 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.093 -5.680 -6.336 1.00 0.00 H new ATOM 257 N GLN A 18 0.105 -1.640 -2.564 1.00 0.00 N ATOM 258 CA GLN A 18 0.478 -0.705 -1.515 1.00 0.00 C ATOM 259 C GLN A 18 1.663 0.152 -1.964 1.00 0.00 C ATOM 260 O GLN A 18 1.509 1.343 -2.227 1.00 0.00 O ATOM 261 CB GLN A 18 0.795 -1.440 -0.212 1.00 0.00 C ATOM 262 CG GLN A 18 0.985 -0.453 0.942 1.00 0.00 C ATOM 263 CD GLN A 18 1.928 -1.026 2.002 1.00 0.00 C ATOM 264 OE1 GLN A 18 3.134 -1.091 1.828 1.00 0.00 O ATOM 265 NE2 GLN A 18 1.313 -1.435 3.109 1.00 0.00 N ATOM 0 H GLN A 18 -0.834 -1.507 -2.940 1.00 0.00 H new ATOM 0 HA GLN A 18 -0.370 -0.047 -1.325 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.013 -2.132 0.026 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.698 -2.037 -0.337 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.388 0.485 0.561 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.019 -0.225 1.394 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.300 -1.352 3.190 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.855 -1.831 3.877 1.00 0.00 H new ATOM 274 N HIS A 19 2.821 -0.490 -2.039 1.00 0.00 N ATOM 275 CA HIS A 19 4.032 0.198 -2.452 1.00 0.00 C ATOM 276 C HIS A 19 5.148 -0.823 -2.683 1.00 0.00 C ATOM 277 O HIS A 19 5.455 -1.165 -3.824 1.00 0.00 O ATOM 278 CB HIS A 19 4.417 1.277 -1.438 1.00 0.00 C ATOM 279 CG HIS A 19 4.440 2.676 -2.008 1.00 0.00 C ATOM 280 ND1 HIS A 19 3.602 3.292 -2.892 1.00 0.00 N flip ATOM 281 CD2 HIS A 19 5.411 3.604 -1.676 1.00 0.00 C flip ATOM 282 CE1 HIS A 19 4.038 4.530 -3.087 1.00 0.00 C flip ATOM 283 NE2 HIS A 19 5.160 4.726 -2.335 1.00 0.00 N flip ATOM 0 H HIS A 19 2.945 -1.479 -1.821 1.00 0.00 H new ATOM 0 HA HIS A 19 3.857 0.714 -3.396 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.714 1.246 -0.606 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.402 1.045 -1.032 1.00 0.00 H new ATOM 0 HD1 HIS A 19 2.781 2.872 -3.328 1.00 0.00 H new ATOM 0 HD2 HIS A 19 6.234 3.442 -0.995 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.580 5.263 -3.735 1.00 0.00 H new ATOM 291 N GLY A 20 5.725 -1.280 -1.581 1.00 0.00 N ATOM 292 CA GLY A 20 6.801 -2.255 -1.650 1.00 0.00 C ATOM 293 C GLY A 20 7.695 -2.173 -0.411 1.00 0.00 C ATOM 294 O GLY A 20 7.869 -3.161 0.300 1.00 0.00 O ATOM 0 H GLY A 20 5.468 -0.994 -0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.383 -3.258 -1.735 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.398 -2.081 -2.546 1.00 0.00 H new ATOM 298 N ARG A 21 8.237 -0.984 -0.189 1.00 0.00 N ATOM 299 CA ARG A 21 9.108 -0.760 0.952 1.00 0.00 C ATOM 300 C ARG A 21 10.426 -1.515 0.770 1.00 0.00 C ATOM 301 O ARG A 21 11.490 -0.903 0.686 1.00 0.00 O ATOM 302 CB ARG A 21 8.442 -1.216 2.252 1.00 0.00 C ATOM 303 CG ARG A 21 9.202 -0.690 3.471 1.00 0.00 C ATOM 304 CD ARG A 21 8.292 -0.630 4.699 1.00 0.00 C ATOM 305 NE ARG A 21 8.654 -1.704 5.651 1.00 0.00 N ATOM 306 CZ ARG A 21 8.310 -1.708 6.956 1.00 0.00 C ATOM 307 NH1 ARG A 21 7.590 -0.692 7.478 1.00 0.00 N ATOM 308 NH2 ARG A 21 8.687 -2.720 7.715 1.00 0.00 N ATOM 0 H ARG A 21 8.090 -0.166 -0.780 1.00 0.00 H new ATOM 0 HA ARG A 21 9.304 0.310 1.014 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.412 -0.862 2.281 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.406 -2.305 2.284 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.056 -1.335 3.678 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.597 0.303 3.257 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.384 0.342 5.183 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.251 -0.738 4.396 1.00 0.00 H new ATOM 0 HE ARG A 21 9.198 -2.491 5.298 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.302 0.086 6.885 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.334 -0.703 8.465 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.230 -3.484 7.313 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.435 -2.738 8.703 1.00 0.00 H new ATOM 321 N ALA A 22 10.312 -2.834 0.715 1.00 0.00 N ATOM 322 CA ALA A 22 11.482 -3.679 0.545 1.00 0.00 C ATOM 323 C ALA A 22 11.040 -5.140 0.447 1.00 0.00 C ATOM 324 O ALA A 22 11.299 -5.805 -0.555 1.00 0.00 O ATOM 325 CB ALA A 22 12.458 -3.441 1.699 1.00 0.00 C ATOM 0 H ALA A 22 9.428 -3.338 0.785 1.00 0.00 H new ATOM 0 HA ALA A 22 12.004 -3.429 -0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.335 -4.075 1.570 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.765 -2.395 1.706 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.971 -3.683 2.643 1.00 0.00 H new ATOM 331 N LEU A 23 10.381 -5.598 1.502 1.00 0.00 N ATOM 332 CA LEU A 23 9.901 -6.969 1.547 1.00 0.00 C ATOM 333 C LEU A 23 8.553 -7.056 0.828 1.00 0.00 C ATOM 334 O LEU A 23 8.443 -7.700 -0.214 1.00 0.00 O ATOM 335 CB LEU A 23 9.862 -7.475 2.990 1.00 0.00 C ATOM 336 CG LEU A 23 11.185 -7.416 3.758 1.00 0.00 C ATOM 337 CD1 LEU A 23 10.943 -7.443 5.268 1.00 0.00 C ATOM 338 CD2 LEU A 23 12.129 -8.532 3.308 1.00 0.00 C ATOM 0 H LEU A 23 10.168 -5.044 2.332 1.00 0.00 H new ATOM 0 HA LEU A 23 10.588 -7.631 1.020 1.00 0.00 H new ATOM 0 HB2 LEU A 23 9.120 -6.894 3.538 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.515 -8.508 2.982 1.00 0.00 H new ATOM 0 HG LEU A 23 11.673 -6.469 3.527 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.899 -7.400 5.790 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.334 -6.585 5.554 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.424 -8.363 5.537 1.00 0.00 H new ATOM 0 HD21 LEU A 23 13.062 -8.468 3.869 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.662 -9.500 3.491 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.338 -8.425 2.244 1.00 0.00 H new HETATM 350 N NH2 A 224 7.563 -6.398 1.413 1.00 0.00 N TER 353 NH2 A 224