USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 SER OG : rot 180:sc= -0.242 USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= -1.62 USER MOD Single : A 3 TYR OH : rot 115:sc= -0.957 USER MOD Single : A 7 SER OG : rot 180:sc= 0.191 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0829 USER MOD Single : A 13 THR OG1 : rot -5:sc= -4.31! USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -5.38! C(o=-7.7!,f=-5.4!) USER MOD Single : A 22 HIS : no HE2:sc= -1.57 K(o=-1.6,f=-4.8!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0.532 USER MOD Single : A 35 LYS NZ :NH3+ -161:sc= -0.911! (180deg=-2.54!) USER MOD Single : A 36 LYS NZ :NH3+ 141:sc= -0.266 (180deg=-1.61!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N TYR A 3 -8.923 -0.876 6.672 1.00 0.00 N ATOM 30 CA TYR A 3 -8.333 -2.211 6.348 1.00 0.00 C ATOM 31 C TYR A 3 -9.318 -3.315 6.756 1.00 0.00 C ATOM 32 O TYR A 3 -8.945 -4.340 7.292 1.00 0.00 O ATOM 33 CB TYR A 3 -6.993 -2.379 7.086 1.00 0.00 C ATOM 34 CG TYR A 3 -6.277 -1.038 7.232 1.00 0.00 C ATOM 35 CD1 TYR A 3 -6.444 -0.002 6.285 1.00 0.00 C ATOM 36 CD2 TYR A 3 -5.437 -0.827 8.335 1.00 0.00 C ATOM 37 CE1 TYR A 3 -5.778 1.214 6.454 1.00 0.00 C ATOM 38 CE2 TYR A 3 -4.779 0.388 8.497 1.00 0.00 C ATOM 39 CZ TYR A 3 -4.949 1.412 7.558 1.00 0.00 C ATOM 40 OH TYR A 3 -4.299 2.617 7.719 1.00 0.00 O ATOM 0 HA TYR A 3 -8.148 -2.283 5.276 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.168 -2.811 8.071 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.358 -3.077 6.540 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.087 -0.151 5.430 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.300 -1.613 9.063 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.905 2.003 5.728 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.135 0.542 9.350 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.635 3.065 8.523 1.00 0.00 H new ATOM 50 N ALA A 4 -10.576 -3.105 6.471 1.00 0.00 N ATOM 51 CA ALA A 4 -11.629 -4.106 6.787 1.00 0.00 C ATOM 52 C ALA A 4 -12.831 -3.794 5.892 1.00 0.00 C ATOM 53 O ALA A 4 -13.965 -4.083 6.220 1.00 0.00 O ATOM 54 CB ALA A 4 -12.032 -3.993 8.258 1.00 0.00 C ATOM 0 H ALA A 4 -10.923 -2.258 6.021 1.00 0.00 H new ATOM 0 HA ALA A 4 -11.266 -5.119 6.612 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -12.804 -4.730 8.481 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.162 -4.176 8.889 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -12.418 -2.993 8.454 1.00 0.00 H new ATOM 60 N ASP A 5 -12.574 -3.183 4.761 1.00 0.00 N ATOM 61 CA ASP A 5 -13.665 -2.812 3.821 1.00 0.00 C ATOM 62 C ASP A 5 -13.039 -2.342 2.502 1.00 0.00 C ATOM 63 O ASP A 5 -13.455 -1.361 1.918 1.00 0.00 O ATOM 64 CB ASP A 5 -14.473 -1.667 4.425 1.00 0.00 C ATOM 65 CG ASP A 5 -15.633 -2.234 5.245 1.00 0.00 C ATOM 66 OD1 ASP A 5 -15.967 -3.390 5.043 1.00 0.00 O ATOM 67 OD2 ASP A 5 -16.169 -1.503 6.061 1.00 0.00 O ATOM 0 H ASP A 5 -11.638 -2.924 4.449 1.00 0.00 H new ATOM 0 HA ASP A 5 -14.315 -3.669 3.643 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.834 -1.052 5.058 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -14.855 -1.021 3.634 1.00 0.00 H new ATOM 72 N LEU A 6 -12.034 -3.033 2.041 1.00 0.00 N ATOM 73 CA LEU A 6 -11.361 -2.625 0.760 1.00 0.00 C ATOM 74 C LEU A 6 -11.009 -3.865 -0.077 1.00 0.00 C ATOM 75 O LEU A 6 -10.066 -3.884 -0.827 1.00 0.00 O ATOM 76 CB LEU A 6 -10.094 -1.789 1.080 1.00 0.00 C ATOM 77 CG LEU A 6 -9.103 -2.548 1.965 1.00 0.00 C ATOM 78 CD1 LEU A 6 -8.287 -3.575 1.176 1.00 0.00 C ATOM 79 CD2 LEU A 6 -8.124 -1.521 2.514 1.00 0.00 C ATOM 0 H LEU A 6 -11.645 -3.862 2.490 1.00 0.00 H new ATOM 0 HA LEU A 6 -12.043 -2.010 0.174 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.603 -1.507 0.149 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.388 -0.865 1.578 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.661 -3.076 2.738 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.599 -4.087 1.848 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.959 -4.303 0.722 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.721 -3.067 0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.395 -2.019 3.154 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.608 -1.032 1.688 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.667 -0.775 3.094 1.00 0.00 H new ATOM 91 N SER A 7 -11.829 -4.862 0.037 1.00 0.00 N ATOM 92 CA SER A 7 -11.697 -6.156 -0.731 1.00 0.00 C ATOM 93 C SER A 7 -10.285 -6.367 -1.316 1.00 0.00 C ATOM 94 O SER A 7 -9.298 -5.883 -0.803 1.00 0.00 O ATOM 95 CB SER A 7 -12.731 -6.126 -1.879 1.00 0.00 C ATOM 96 OG SER A 7 -13.008 -7.453 -2.301 1.00 0.00 O ATOM 0 H SER A 7 -12.634 -4.845 0.663 1.00 0.00 H new ATOM 0 HA SER A 7 -11.875 -6.984 -0.044 1.00 0.00 H new ATOM 0 HB2 SER A 7 -13.648 -5.641 -1.544 1.00 0.00 H new ATOM 0 HB3 SER A 7 -12.346 -5.540 -2.714 1.00 0.00 H new ATOM 0 HG SER A 7 -13.665 -7.435 -3.028 1.00 0.00 H new ATOM 102 N ASP A 8 -10.182 -7.126 -2.385 1.00 0.00 N ATOM 103 CA ASP A 8 -8.848 -7.371 -2.997 1.00 0.00 C ATOM 104 C ASP A 8 -8.563 -6.264 -4.008 1.00 0.00 C ATOM 105 O ASP A 8 -7.496 -5.687 -4.024 1.00 0.00 O ATOM 106 CB ASP A 8 -8.835 -8.719 -3.709 1.00 0.00 C ATOM 107 CG ASP A 8 -9.684 -8.644 -4.980 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.155 -8.229 -5.999 1.00 0.00 O ATOM 109 OD2 ASP A 8 -10.848 -9.005 -4.913 1.00 0.00 O ATOM 0 H ASP A 8 -10.965 -7.582 -2.853 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.087 -7.377 -2.217 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.812 -8.998 -3.961 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.223 -9.494 -3.047 1.00 0.00 H new ATOM 114 N THR A 9 -9.514 -5.954 -4.853 1.00 0.00 N ATOM 115 CA THR A 9 -9.295 -4.879 -5.843 1.00 0.00 C ATOM 116 C THR A 9 -8.686 -3.692 -5.127 1.00 0.00 C ATOM 117 O THR A 9 -7.675 -3.195 -5.544 1.00 0.00 O ATOM 118 CB THR A 9 -10.623 -4.453 -6.483 1.00 0.00 C ATOM 119 OG1 THR A 9 -11.017 -5.427 -7.439 1.00 0.00 O ATOM 120 CG2 THR A 9 -10.460 -3.087 -7.177 1.00 0.00 C ATOM 0 H THR A 9 -10.429 -6.404 -4.893 1.00 0.00 H new ATOM 0 HA THR A 9 -8.633 -5.241 -6.629 1.00 0.00 H new ATOM 0 HB THR A 9 -11.385 -4.369 -5.708 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.866 -5.159 -7.849 1.00 0.00 H new ATOM 0 HG21 THR A 9 -11.408 -2.793 -7.628 1.00 0.00 H new ATOM 0 HG22 THR A 9 -10.160 -2.339 -6.443 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.697 -3.161 -7.952 1.00 0.00 H new ATOM 128 N GLU A 10 -9.294 -3.227 -4.057 1.00 0.00 N ATOM 129 CA GLU A 10 -8.712 -2.044 -3.354 1.00 0.00 C ATOM 130 C GLU A 10 -7.287 -2.336 -2.935 1.00 0.00 C ATOM 131 O GLU A 10 -6.438 -1.470 -2.954 1.00 0.00 O ATOM 132 CB GLU A 10 -9.481 -1.645 -2.113 1.00 0.00 C ATOM 133 CG GLU A 10 -10.978 -1.821 -2.322 1.00 0.00 C ATOM 134 CD GLU A 10 -11.371 -1.418 -3.747 1.00 0.00 C ATOM 135 OE1 GLU A 10 -11.358 -0.231 -4.031 1.00 0.00 O ATOM 136 OE2 GLU A 10 -11.679 -2.303 -4.529 1.00 0.00 O ATOM 0 H GLU A 10 -10.148 -3.608 -3.651 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.762 -1.222 -4.068 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.154 -2.250 -1.267 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.264 -0.606 -1.864 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.257 -2.859 -2.141 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.526 -1.214 -1.602 1.00 0.00 H new ATOM 143 N LEU A 11 -7.003 -3.547 -2.562 1.00 0.00 N ATOM 144 CA LEU A 11 -5.615 -3.859 -2.160 1.00 0.00 C ATOM 145 C LEU A 11 -4.734 -3.455 -3.311 1.00 0.00 C ATOM 146 O LEU A 11 -3.797 -2.713 -3.164 1.00 0.00 O ATOM 147 CB LEU A 11 -5.445 -5.350 -1.912 1.00 0.00 C ATOM 148 CG LEU A 11 -4.034 -5.591 -1.411 1.00 0.00 C ATOM 149 CD1 LEU A 11 -4.075 -6.661 -0.326 1.00 0.00 C ATOM 150 CD2 LEU A 11 -3.145 -6.053 -2.561 1.00 0.00 C ATOM 0 H LEU A 11 -7.663 -4.323 -2.519 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.361 -3.332 -1.240 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.173 -5.699 -1.179 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.623 -5.910 -2.830 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.625 -4.666 -1.004 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.066 -6.844 0.043 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.706 -6.322 0.496 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.483 -7.583 -0.740 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.133 -6.224 -2.193 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.541 -6.979 -2.977 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.125 -5.286 -3.336 1.00 0.00 H new ATOM 162 N THR A 12 -5.074 -3.941 -4.461 1.00 0.00 N ATOM 163 CA THR A 12 -4.325 -3.615 -5.691 1.00 0.00 C ATOM 164 C THR A 12 -4.610 -2.160 -6.065 1.00 0.00 C ATOM 165 O THR A 12 -3.839 -1.526 -6.751 1.00 0.00 O ATOM 166 CB THR A 12 -4.796 -4.566 -6.791 1.00 0.00 C ATOM 167 OG1 THR A 12 -5.371 -5.719 -6.189 1.00 0.00 O ATOM 168 CG2 THR A 12 -3.597 -4.985 -7.637 1.00 0.00 C ATOM 0 H THR A 12 -5.864 -4.570 -4.603 1.00 0.00 H new ATOM 0 HA THR A 12 -3.250 -3.731 -5.550 1.00 0.00 H new ATOM 0 HB THR A 12 -5.534 -4.070 -7.421 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.678 -6.334 -6.887 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.926 -5.664 -8.424 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.142 -4.102 -8.086 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.865 -5.489 -7.006 1.00 0.00 H new ATOM 176 N THR A 13 -5.688 -1.607 -5.580 1.00 0.00 N ATOM 177 CA THR A 13 -5.969 -0.181 -5.877 1.00 0.00 C ATOM 178 C THR A 13 -5.232 0.663 -4.821 1.00 0.00 C ATOM 179 O THR A 13 -5.224 1.870 -4.872 1.00 0.00 O ATOM 180 CB THR A 13 -7.472 0.116 -5.813 1.00 0.00 C ATOM 181 OG1 THR A 13 -8.208 -1.076 -6.026 1.00 0.00 O ATOM 182 CG2 THR A 13 -7.832 1.124 -6.904 1.00 0.00 C ATOM 0 H THR A 13 -6.379 -2.079 -4.996 1.00 0.00 H new ATOM 0 HA THR A 13 -5.630 0.057 -6.885 1.00 0.00 H new ATOM 0 HB THR A 13 -7.716 0.523 -4.832 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.592 -1.806 -6.247 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.900 1.339 -6.863 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.270 2.045 -6.748 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.583 0.708 -7.880 1.00 0.00 H new ATOM 190 N LEU A 14 -4.610 0.007 -3.866 1.00 0.00 N ATOM 191 CA LEU A 14 -3.839 0.711 -2.800 1.00 0.00 C ATOM 192 C LEU A 14 -2.393 0.173 -2.829 1.00 0.00 C ATOM 193 O LEU A 14 -1.512 0.678 -2.163 1.00 0.00 O ATOM 194 CB LEU A 14 -4.447 0.408 -1.428 1.00 0.00 C ATOM 195 CG LEU A 14 -5.924 0.844 -1.381 1.00 0.00 C ATOM 196 CD1 LEU A 14 -6.602 0.179 -0.181 1.00 0.00 C ATOM 197 CD2 LEU A 14 -6.052 2.371 -1.240 1.00 0.00 C ATOM 0 H LEU A 14 -4.608 -1.010 -3.784 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.864 1.787 -2.972 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.370 -0.659 -1.218 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.884 0.927 -0.652 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.401 0.541 -2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.648 0.482 -0.140 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.542 -0.905 -0.284 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.099 0.485 0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.106 2.647 -1.210 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.566 2.693 -0.319 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.574 2.856 -2.091 1.00 0.00 H new ATOM 209 N LEU A 15 -2.163 -0.857 -3.612 1.00 0.00 N ATOM 210 CA LEU A 15 -0.813 -1.480 -3.743 1.00 0.00 C ATOM 211 C LEU A 15 -0.356 -1.253 -5.192 1.00 0.00 C ATOM 212 O LEU A 15 0.766 -1.526 -5.567 1.00 0.00 O ATOM 213 CB LEU A 15 -0.964 -2.981 -3.369 1.00 0.00 C ATOM 214 CG LEU A 15 -0.762 -3.126 -1.866 1.00 0.00 C ATOM 215 CD1 LEU A 15 0.738 -3.194 -1.596 1.00 0.00 C ATOM 216 CD2 LEU A 15 -1.345 -1.934 -1.098 1.00 0.00 C ATOM 0 H LEU A 15 -2.882 -1.302 -4.182 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.058 -1.051 -3.084 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.950 -3.346 -3.656 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.232 -3.582 -3.909 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.274 -4.028 -1.530 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.911 -3.298 -0.525 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.163 -4.052 -2.117 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.214 -2.281 -1.953 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.181 -2.074 -0.030 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.854 -1.017 -1.423 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.415 -1.862 -1.295 1.00 0.00 H new ATOM 228 N ARG A 16 -1.250 -0.712 -5.991 1.00 0.00 N ATOM 229 CA ARG A 16 -0.951 -0.395 -7.420 1.00 0.00 C ATOM 230 C ARG A 16 -1.265 1.094 -7.689 1.00 0.00 C ATOM 231 O ARG A 16 -0.765 1.670 -8.635 1.00 0.00 O ATOM 232 CB ARG A 16 -1.870 -1.238 -8.313 1.00 0.00 C ATOM 233 CG ARG A 16 -1.228 -1.474 -9.688 1.00 0.00 C ATOM 234 CD ARG A 16 -1.916 -0.584 -10.728 1.00 0.00 C ATOM 235 NE ARG A 16 -1.105 -0.566 -11.978 1.00 0.00 N ATOM 236 CZ ARG A 16 -0.903 0.560 -12.608 1.00 0.00 C ATOM 237 NH1 ARG A 16 -1.761 1.536 -12.492 1.00 0.00 N ATOM 238 NH2 ARG A 16 0.159 0.709 -13.353 1.00 0.00 N ATOM 0 H ARG A 16 -2.198 -0.473 -5.700 1.00 0.00 H new ATOM 0 HA ARG A 16 0.098 -0.606 -7.629 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.073 -2.195 -7.833 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.828 -0.733 -8.436 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.162 -1.249 -9.648 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.322 -2.523 -9.971 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.918 -0.958 -10.937 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.028 0.428 -10.340 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.708 -1.432 -12.341 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.590 1.420 -11.909 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.603 2.415 -12.984 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.830 -0.054 -13.443 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.317 1.588 -13.845 1.00 0.00 H new ATOM 252 N ARG A 17 -2.090 1.726 -6.874 1.00 0.00 N ATOM 253 CA ARG A 17 -2.417 3.156 -7.105 1.00 0.00 C ATOM 254 C ARG A 17 -1.375 3.993 -6.366 1.00 0.00 C ATOM 255 O ARG A 17 -1.096 5.124 -6.713 1.00 0.00 O ATOM 256 CB ARG A 17 -3.864 3.427 -6.617 1.00 0.00 C ATOM 257 CG ARG A 17 -3.897 4.047 -5.215 1.00 0.00 C ATOM 258 CD ARG A 17 -5.200 4.835 -5.027 1.00 0.00 C ATOM 259 NE ARG A 17 -6.349 4.090 -5.634 1.00 0.00 N ATOM 260 CZ ARG A 17 -6.792 4.430 -6.814 1.00 0.00 C ATOM 261 NH1 ARG A 17 -7.587 5.456 -6.940 1.00 0.00 N ATOM 262 NH2 ARG A 17 -6.442 3.744 -7.868 1.00 0.00 N ATOM 0 H ARG A 17 -2.544 1.303 -6.064 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.383 3.422 -8.162 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.363 4.095 -7.319 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.425 2.492 -6.612 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.822 3.265 -4.459 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.040 4.706 -5.078 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.384 4.999 -3.965 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.109 5.817 -5.490 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.784 3.319 -5.127 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.862 5.992 -6.117 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.934 5.722 -7.862 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.821 2.941 -7.771 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.789 4.011 -8.789 1.00 0.00 H new ATOM 276 N TYR A 18 -0.766 3.409 -5.372 1.00 0.00 N ATOM 277 CA TYR A 18 0.305 4.109 -4.615 1.00 0.00 C ATOM 278 C TYR A 18 1.637 3.716 -5.260 1.00 0.00 C ATOM 279 O TYR A 18 2.542 4.516 -5.350 1.00 0.00 O ATOM 280 CB TYR A 18 0.293 3.659 -3.135 1.00 0.00 C ATOM 281 CG TYR A 18 -0.613 4.517 -2.258 1.00 0.00 C ATOM 282 CD1 TYR A 18 -1.492 5.480 -2.793 1.00 0.00 C ATOM 283 CD2 TYR A 18 -0.579 4.313 -0.872 1.00 0.00 C ATOM 284 CE1 TYR A 18 -2.317 6.225 -1.940 1.00 0.00 C ATOM 285 CE2 TYR A 18 -1.403 5.060 -0.026 1.00 0.00 C ATOM 286 CZ TYR A 18 -2.272 6.016 -0.559 1.00 0.00 C ATOM 287 OH TYR A 18 -3.086 6.752 0.277 1.00 0.00 O ATOM 0 H TYR A 18 -0.969 2.463 -5.049 1.00 0.00 H new ATOM 0 HA TYR A 18 0.155 5.188 -4.643 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.034 2.621 -3.079 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.309 3.694 -2.742 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.530 5.644 -3.860 1.00 0.00 H new ATOM 0 HD2 TYR A 18 0.089 3.574 -0.455 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.990 6.963 -2.351 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.368 4.898 1.041 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.931 6.482 1.206 1.00 0.00 H new ATOM 297 N ASN A 19 1.730 2.488 -5.733 1.00 0.00 N ATOM 298 CA ASN A 19 2.973 1.986 -6.406 1.00 0.00 C ATOM 299 C ASN A 19 3.883 1.320 -5.373 1.00 0.00 C ATOM 300 O ASN A 19 5.094 1.355 -5.466 1.00 0.00 O ATOM 301 CB ASN A 19 3.688 3.149 -7.136 1.00 0.00 C ATOM 302 CG ASN A 19 4.824 3.764 -6.283 1.00 0.00 C ATOM 303 OD1 ASN A 19 4.767 3.774 -4.972 1.00 0.00 O flip ATOM 304 ND2 ASN A 19 5.792 4.251 -6.834 1.00 0.00 N flip ATOM 0 H ASN A 19 0.978 1.801 -5.677 1.00 0.00 H new ATOM 0 HA ASN A 19 2.711 1.239 -7.155 1.00 0.00 H new ATOM 0 HB2 ASN A 19 4.099 2.786 -8.078 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.961 3.923 -7.382 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.853 4.252 -7.852 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.544 4.659 -6.278 1.00 0.00 H new ATOM 311 N ILE A 20 3.291 0.691 -4.401 1.00 0.00 N ATOM 312 CA ILE A 20 4.080 -0.013 -3.356 1.00 0.00 C ATOM 313 C ILE A 20 4.678 -1.254 -4.014 1.00 0.00 C ATOM 314 O ILE A 20 4.031 -1.876 -4.827 1.00 0.00 O ATOM 315 CB ILE A 20 3.088 -0.416 -2.225 1.00 0.00 C ATOM 316 CG1 ILE A 20 2.608 0.818 -1.430 1.00 0.00 C ATOM 317 CG2 ILE A 20 3.728 -1.410 -1.258 1.00 0.00 C ATOM 318 CD1 ILE A 20 1.187 0.567 -0.931 1.00 0.00 C ATOM 0 H ILE A 20 2.279 0.634 -4.284 1.00 0.00 H new ATOM 0 HA ILE A 20 4.877 0.601 -2.937 1.00 0.00 H new ATOM 0 HB ILE A 20 2.231 -0.884 -2.710 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.275 1.006 -0.588 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.634 1.706 -2.062 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.012 -1.673 -0.479 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.020 -2.309 -1.801 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.609 -0.959 -0.803 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.840 1.434 -0.368 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.527 0.399 -1.782 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.178 -0.312 -0.286 1.00 0.00 H new ATOM 330 N PRO A 21 5.891 -1.590 -3.662 1.00 0.00 N ATOM 331 CA PRO A 21 6.549 -2.767 -4.243 1.00 0.00 C ATOM 332 C PRO A 21 5.774 -4.020 -3.851 1.00 0.00 C ATOM 333 O PRO A 21 5.990 -4.615 -2.814 1.00 0.00 O ATOM 334 CB PRO A 21 7.973 -2.717 -3.669 1.00 0.00 C ATOM 335 CG PRO A 21 7.895 -1.818 -2.415 1.00 0.00 C ATOM 336 CD PRO A 21 6.701 -0.873 -2.652 1.00 0.00 C ATOM 0 HA PRO A 21 6.580 -2.780 -5.332 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.325 -3.716 -3.412 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.674 -2.310 -4.398 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.749 -2.414 -1.514 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.819 -1.255 -2.279 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.138 -0.699 -1.735 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.026 0.102 -3.016 1.00 0.00 H new ATOM 344 N HIS A 22 4.847 -4.400 -4.688 1.00 0.00 N ATOM 345 CA HIS A 22 4.005 -5.593 -4.404 1.00 0.00 C ATOM 346 C HIS A 22 3.999 -6.519 -5.627 1.00 0.00 C ATOM 347 O HIS A 22 3.981 -6.068 -6.755 1.00 0.00 O ATOM 348 CB HIS A 22 2.562 -5.138 -4.120 1.00 0.00 C ATOM 349 CG HIS A 22 1.878 -4.851 -5.424 1.00 0.00 C ATOM 350 ND1 HIS A 22 2.066 -3.678 -6.130 1.00 0.00 N ATOM 351 CD2 HIS A 22 1.054 -5.623 -6.185 1.00 0.00 C ATOM 352 CE1 HIS A 22 1.370 -3.781 -7.275 1.00 0.00 C ATOM 353 NE2 HIS A 22 0.728 -4.950 -7.359 1.00 0.00 N ATOM 0 H HIS A 22 4.636 -3.927 -5.567 1.00 0.00 H new ATOM 0 HA HIS A 22 4.408 -6.123 -3.541 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.023 -5.912 -3.574 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.564 -4.248 -3.491 1.00 0.00 H new ATOM 0 HD1 HIS A 22 2.630 -2.880 -5.836 1.00 0.00 H new ATOM 0 HD2 HIS A 22 0.706 -6.610 -5.918 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.334 -3.013 -8.034 1.00 0.00 H new ATOM 361 N GLY A 23 3.974 -7.800 -5.416 1.00 0.00 N ATOM 362 CA GLY A 23 3.920 -8.740 -6.561 1.00 0.00 C ATOM 363 C GLY A 23 2.514 -9.359 -6.588 1.00 0.00 C ATOM 364 O GLY A 23 1.558 -8.674 -6.890 1.00 0.00 O ATOM 0 H GLY A 23 3.989 -8.238 -4.495 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.126 -8.218 -7.495 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.678 -9.516 -6.455 1.00 0.00 H new ATOM 368 N PRO A 24 2.409 -10.622 -6.250 1.00 0.00 N ATOM 369 CA PRO A 24 1.109 -11.315 -6.208 1.00 0.00 C ATOM 370 C PRO A 24 0.374 -10.996 -4.899 1.00 0.00 C ATOM 371 O PRO A 24 0.941 -11.085 -3.828 1.00 0.00 O ATOM 372 CB PRO A 24 1.489 -12.794 -6.238 1.00 0.00 C ATOM 373 CG PRO A 24 2.941 -12.876 -5.709 1.00 0.00 C ATOM 374 CD PRO A 24 3.559 -11.476 -5.893 1.00 0.00 C ATOM 0 HA PRO A 24 0.448 -11.021 -7.024 1.00 0.00 H new ATOM 0 HB2 PRO A 24 0.814 -13.382 -5.616 1.00 0.00 H new ATOM 0 HB3 PRO A 24 1.420 -13.194 -7.250 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.955 -13.170 -4.660 1.00 0.00 H new ATOM 0 HG3 PRO A 24 3.511 -13.626 -6.258 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.044 -11.131 -4.980 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.316 -11.474 -6.677 1.00 0.00 H new ATOM 382 N VAL A 25 -0.882 -10.649 -4.968 1.00 0.00 N ATOM 383 CA VAL A 25 -1.636 -10.358 -3.712 1.00 0.00 C ATOM 384 C VAL A 25 -2.267 -11.663 -3.213 1.00 0.00 C ATOM 385 O VAL A 25 -3.211 -12.163 -3.792 1.00 0.00 O ATOM 386 CB VAL A 25 -2.738 -9.322 -3.974 1.00 0.00 C ATOM 387 CG1 VAL A 25 -3.381 -8.949 -2.642 1.00 0.00 C ATOM 388 CG2 VAL A 25 -2.135 -8.067 -4.623 1.00 0.00 C ATOM 0 H VAL A 25 -1.417 -10.554 -5.831 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.955 -9.953 -2.964 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.485 -9.741 -4.648 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.167 -8.213 -2.811 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.810 -9.840 -2.183 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.626 -8.528 -1.979 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.924 -7.337 -4.806 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.388 -7.636 -3.956 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.664 -8.337 -5.568 1.00 0.00 H new ATOM 398 N VAL A 26 -1.745 -12.231 -2.156 1.00 0.00 N ATOM 399 CA VAL A 26 -2.313 -13.515 -1.649 1.00 0.00 C ATOM 400 C VAL A 26 -2.609 -13.418 -0.147 1.00 0.00 C ATOM 401 O VAL A 26 -2.226 -12.475 0.518 1.00 0.00 O ATOM 402 CB VAL A 26 -1.308 -14.641 -1.904 1.00 0.00 C ATOM 403 CG1 VAL A 26 -0.984 -14.705 -3.399 1.00 0.00 C ATOM 404 CG2 VAL A 26 -0.024 -14.370 -1.117 1.00 0.00 C ATOM 0 H VAL A 26 -0.955 -11.864 -1.625 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.247 -13.723 -2.172 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.737 -15.590 -1.582 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.268 -15.506 -3.582 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.897 -14.899 -3.961 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.555 -13.755 -3.719 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.691 -15.172 -1.299 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.406 -13.421 -1.438 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.253 -14.323 -0.052 1.00 0.00 H new ATOM 414 N GLY A 27 -3.302 -14.392 0.383 1.00 0.00 N ATOM 415 CA GLY A 27 -3.654 -14.386 1.838 1.00 0.00 C ATOM 416 C GLY A 27 -2.414 -14.122 2.702 1.00 0.00 C ATOM 417 O GLY A 27 -2.379 -13.192 3.481 1.00 0.00 O ATOM 0 H GLY A 27 -3.644 -15.202 -0.135 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.406 -13.621 2.031 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.096 -15.344 2.113 1.00 0.00 H new ATOM 421 N SER A 28 -1.408 -14.945 2.596 1.00 0.00 N ATOM 422 CA SER A 28 -0.189 -14.746 3.432 1.00 0.00 C ATOM 423 C SER A 28 0.283 -13.289 3.358 1.00 0.00 C ATOM 424 O SER A 28 0.235 -12.564 4.332 1.00 0.00 O ATOM 425 CB SER A 28 0.925 -15.666 2.928 1.00 0.00 C ATOM 426 OG SER A 28 0.846 -15.773 1.516 1.00 0.00 O ATOM 0 H SER A 28 -1.376 -15.747 1.967 1.00 0.00 H new ATOM 0 HA SER A 28 -0.430 -14.984 4.468 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.898 -15.271 3.220 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.832 -16.652 3.384 1.00 0.00 H new ATOM 0 HG SER A 28 1.560 -16.361 1.192 1.00 0.00 H new ATOM 432 N THR A 29 0.762 -12.864 2.222 1.00 0.00 N ATOM 433 CA THR A 29 1.266 -11.463 2.097 1.00 0.00 C ATOM 434 C THR A 29 0.096 -10.479 1.994 1.00 0.00 C ATOM 435 O THR A 29 0.293 -9.298 1.779 1.00 0.00 O ATOM 436 CB THR A 29 2.127 -11.347 0.821 1.00 0.00 C ATOM 437 OG1 THR A 29 1.712 -12.339 -0.106 1.00 0.00 O ATOM 438 CG2 THR A 29 3.612 -11.558 1.146 1.00 0.00 C ATOM 0 H THR A 29 0.827 -13.425 1.373 1.00 0.00 H new ATOM 0 HA THR A 29 1.858 -11.223 2.980 1.00 0.00 H new ATOM 0 HB THR A 29 1.998 -10.350 0.399 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.252 -12.272 -0.921 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.200 -11.472 0.232 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.939 -10.803 1.861 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.753 -12.550 1.576 1.00 0.00 H new ATOM 446 N ARG A 30 -1.115 -10.937 2.134 1.00 0.00 N ATOM 447 CA ARG A 30 -2.266 -10.003 2.027 1.00 0.00 C ATOM 448 C ARG A 30 -2.135 -8.893 3.076 1.00 0.00 C ATOM 449 O ARG A 30 -2.254 -7.725 2.767 1.00 0.00 O ATOM 450 CB ARG A 30 -3.576 -10.774 2.223 1.00 0.00 C ATOM 451 CG ARG A 30 -4.727 -9.821 2.563 1.00 0.00 C ATOM 452 CD ARG A 30 -5.797 -9.925 1.467 1.00 0.00 C ATOM 453 NE ARG A 30 -6.858 -8.904 1.710 1.00 0.00 N ATOM 454 CZ ARG A 30 -7.936 -8.897 0.975 1.00 0.00 C ATOM 455 NH1 ARG A 30 -7.907 -8.381 -0.223 1.00 0.00 N ATOM 456 NH2 ARG A 30 -9.045 -9.406 1.440 1.00 0.00 N ATOM 0 H ARG A 30 -1.356 -11.911 2.317 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.272 -9.547 1.037 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.815 -11.330 1.316 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.456 -11.505 3.022 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.154 -10.076 3.533 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.360 -8.797 2.636 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.346 -9.770 0.487 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.233 -10.924 1.463 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.740 -8.212 2.450 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.041 -7.983 -0.586 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.750 -8.376 -0.797 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.068 -9.808 2.377 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.888 -9.401 0.866 1.00 0.00 H new ATOM 470 N ARG A 31 -1.893 -9.240 4.309 1.00 0.00 N ATOM 471 CA ARG A 31 -1.761 -8.188 5.356 1.00 0.00 C ATOM 472 C ARG A 31 -0.587 -7.267 5.002 1.00 0.00 C ATOM 473 O ARG A 31 -0.702 -6.063 5.043 1.00 0.00 O ATOM 474 CB ARG A 31 -1.522 -8.849 6.722 1.00 0.00 C ATOM 475 CG ARG A 31 -0.924 -7.833 7.701 1.00 0.00 C ATOM 476 CD ARG A 31 0.536 -8.193 7.981 1.00 0.00 C ATOM 477 NE ARG A 31 0.628 -9.645 8.360 1.00 0.00 N ATOM 478 CZ ARG A 31 1.789 -10.165 8.649 1.00 0.00 C ATOM 479 NH1 ARG A 31 2.632 -9.504 9.395 1.00 0.00 N ATOM 480 NH2 ARG A 31 2.108 -11.346 8.194 1.00 0.00 N ATOM 0 H ARG A 31 -1.781 -10.200 4.636 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.677 -7.599 5.405 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.461 -9.237 7.117 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.848 -9.699 6.611 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.988 -6.828 7.283 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.493 -7.829 8.630 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.146 -7.996 7.099 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.928 -7.570 8.785 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.213 -10.221 8.391 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.383 -8.581 9.752 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.540 -9.910 9.621 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.449 -11.863 7.612 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.016 -11.752 8.421 1.00 0.00 H new ATOM 494 N LEU A 32 0.537 -7.832 4.659 1.00 0.00 N ATOM 495 CA LEU A 32 1.734 -7.016 4.305 1.00 0.00 C ATOM 496 C LEU A 32 1.366 -5.981 3.235 1.00 0.00 C ATOM 497 O LEU A 32 2.069 -5.009 3.043 1.00 0.00 O ATOM 498 CB LEU A 32 2.836 -7.963 3.787 1.00 0.00 C ATOM 499 CG LEU A 32 4.188 -7.246 3.558 1.00 0.00 C ATOM 500 CD1 LEU A 32 4.263 -6.693 2.129 1.00 0.00 C ATOM 501 CD2 LEU A 32 4.391 -6.098 4.556 1.00 0.00 C ATOM 0 H LEU A 32 0.680 -8.841 4.608 1.00 0.00 H new ATOM 0 HA LEU A 32 2.096 -6.480 5.183 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.977 -8.774 4.502 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.508 -8.417 2.852 1.00 0.00 H new ATOM 0 HG LEU A 32 4.978 -7.982 3.710 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.220 -6.191 1.983 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.170 -7.513 1.416 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.452 -5.982 1.971 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.350 -5.617 4.366 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.590 -5.369 4.439 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.378 -6.492 5.572 1.00 0.00 H new ATOM 513 N TYR A 33 0.267 -6.161 2.544 1.00 0.00 N ATOM 514 CA TYR A 33 -0.113 -5.155 1.512 1.00 0.00 C ATOM 515 C TYR A 33 -1.130 -4.190 2.125 1.00 0.00 C ATOM 516 O TYR A 33 -1.040 -2.992 1.943 1.00 0.00 O ATOM 517 CB TYR A 33 -0.686 -5.854 0.268 1.00 0.00 C ATOM 518 CG TYR A 33 0.429 -6.526 -0.505 1.00 0.00 C ATOM 519 CD1 TYR A 33 1.642 -5.860 -0.735 1.00 0.00 C ATOM 520 CD2 TYR A 33 0.252 -7.830 -0.983 1.00 0.00 C ATOM 521 CE1 TYR A 33 2.671 -6.499 -1.434 1.00 0.00 C ATOM 522 CE2 TYR A 33 1.280 -8.461 -1.691 1.00 0.00 C ATOM 523 CZ TYR A 33 2.486 -7.796 -1.914 1.00 0.00 C ATOM 524 OH TYR A 33 3.504 -8.432 -2.587 1.00 0.00 O ATOM 0 H TYR A 33 -0.372 -6.949 2.649 1.00 0.00 H new ATOM 0 HA TYR A 33 0.766 -4.595 1.193 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.430 -6.593 0.566 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.194 -5.128 -0.367 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.781 -4.852 -0.372 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.678 -8.349 -0.805 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.608 -5.989 -1.602 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.140 -9.464 -2.066 1.00 0.00 H new ATOM 0 HH TYR A 33 3.211 -9.329 -2.852 1.00 0.00 H new ATOM 534 N GLU A 34 -2.069 -4.685 2.889 1.00 0.00 N ATOM 535 CA GLU A 34 -3.037 -3.762 3.544 1.00 0.00 C ATOM 536 C GLU A 34 -2.350 -3.129 4.760 1.00 0.00 C ATOM 537 O GLU A 34 -2.948 -2.377 5.505 1.00 0.00 O ATOM 538 CB GLU A 34 -4.272 -4.537 4.034 1.00 0.00 C ATOM 539 CG GLU A 34 -5.350 -4.697 2.942 1.00 0.00 C ATOM 540 CD GLU A 34 -5.093 -3.783 1.738 1.00 0.00 C ATOM 541 OE1 GLU A 34 -5.157 -2.576 1.909 1.00 0.00 O ATOM 542 OE2 GLU A 34 -4.840 -4.306 0.665 1.00 0.00 O ATOM 0 H GLU A 34 -2.205 -5.677 3.085 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.352 -3.004 2.827 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.963 -5.523 4.380 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.703 -4.020 4.891 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.377 -5.735 2.609 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.329 -4.472 3.365 1.00 0.00 H new ATOM 549 N LYS A 35 -1.110 -3.468 4.988 1.00 0.00 N ATOM 550 CA LYS A 35 -0.377 -2.935 6.173 1.00 0.00 C ATOM 551 C LYS A 35 0.682 -1.905 5.752 1.00 0.00 C ATOM 552 O LYS A 35 0.912 -0.926 6.433 1.00 0.00 O ATOM 553 CB LYS A 35 0.304 -4.137 6.818 1.00 0.00 C ATOM 554 CG LYS A 35 1.549 -3.739 7.645 1.00 0.00 C ATOM 555 CD LYS A 35 2.813 -4.317 6.989 1.00 0.00 C ATOM 556 CE LYS A 35 3.783 -4.828 8.064 1.00 0.00 C ATOM 557 NZ LYS A 35 3.534 -4.119 9.352 1.00 0.00 N ATOM 0 H LYS A 35 -0.568 -4.098 4.397 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.060 -2.431 6.857 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.408 -4.651 7.464 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.598 -4.844 6.042 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.624 -2.653 7.708 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.454 -4.111 8.665 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.543 -5.131 6.317 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.300 -3.552 6.384 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.656 -5.902 8.200 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.812 -4.667 7.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.366 -4.217 9.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.358 -3.111 9.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.704 -4.534 9.822 1.00 0.00 H new ATOM 571 N LYS A 36 1.312 -2.111 4.632 1.00 0.00 N ATOM 572 CA LYS A 36 2.343 -1.125 4.154 1.00 0.00 C ATOM 573 C LYS A 36 1.593 0.162 3.926 1.00 0.00 C ATOM 574 O LYS A 36 2.021 1.261 4.213 1.00 0.00 O ATOM 575 CB LYS A 36 2.909 -1.588 2.812 1.00 0.00 C ATOM 576 CG LYS A 36 3.967 -2.674 3.026 1.00 0.00 C ATOM 577 CD LYS A 36 5.239 -2.046 3.610 1.00 0.00 C ATOM 578 CE LYS A 36 6.454 -2.477 2.781 1.00 0.00 C ATOM 579 NZ LYS A 36 6.215 -2.158 1.346 1.00 0.00 N ATOM 0 H LYS A 36 1.165 -2.915 4.021 1.00 0.00 H new ATOM 0 HA LYS A 36 3.159 -1.020 4.869 1.00 0.00 H new ATOM 0 HB2 LYS A 36 2.105 -1.973 2.184 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.349 -0.742 2.284 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.585 -3.440 3.701 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.194 -3.166 2.080 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.153 -0.959 3.610 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.366 -2.355 4.647 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.349 -1.965 3.134 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.630 -3.546 2.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.096 -1.812 0.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.900 -3.015 0.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.482 -1.424 1.271 1.00 0.00 H new ATOM 593 N ILE A 37 0.444 -0.047 3.408 1.00 0.00 N ATOM 594 CA ILE A 37 -0.533 0.997 3.080 1.00 0.00 C ATOM 595 C ILE A 37 -0.978 1.770 4.347 1.00 0.00 C ATOM 596 O ILE A 37 -1.857 2.605 4.286 1.00 0.00 O ATOM 597 CB ILE A 37 -1.685 0.196 2.452 1.00 0.00 C ATOM 598 CG1 ILE A 37 -2.307 0.967 1.279 1.00 0.00 C ATOM 599 CG2 ILE A 37 -2.775 -0.127 3.494 1.00 0.00 C ATOM 600 CD1 ILE A 37 -3.170 2.110 1.823 1.00 0.00 C ATOM 0 H ILE A 37 0.113 -0.984 3.178 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.144 1.768 2.415 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.268 -0.741 2.083 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.523 1.364 0.634 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.913 0.297 0.669 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.576 -0.694 3.019 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.342 -0.717 4.302 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -3.178 0.801 3.898 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.613 2.659 0.992 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.962 1.701 2.451 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.550 2.784 2.414 1.00 0.00 H new ATOM 612 N PHE A 38 -0.384 1.505 5.491 1.00 0.00 N ATOM 613 CA PHE A 38 -0.781 2.228 6.731 1.00 0.00 C ATOM 614 C PHE A 38 0.350 3.181 7.113 1.00 0.00 C ATOM 615 O PHE A 38 0.190 4.386 7.101 1.00 0.00 O ATOM 616 CB PHE A 38 -1.013 1.193 7.849 1.00 0.00 C ATOM 617 CG PHE A 38 -0.893 1.837 9.213 1.00 0.00 C ATOM 618 CD1 PHE A 38 -1.953 2.582 9.742 1.00 0.00 C ATOM 619 CD2 PHE A 38 0.286 1.678 9.951 1.00 0.00 C ATOM 620 CE1 PHE A 38 -1.834 3.170 11.007 1.00 0.00 C ATOM 621 CE2 PHE A 38 0.405 2.264 11.216 1.00 0.00 C ATOM 622 CZ PHE A 38 -0.655 3.011 11.744 1.00 0.00 C ATOM 0 H PHE A 38 0.359 0.817 5.612 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.697 2.798 6.578 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -2.002 0.747 7.738 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.287 0.385 7.759 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.864 2.703 9.174 1.00 0.00 H new ATOM 0 HD2 PHE A 38 1.104 1.103 9.544 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.652 3.746 11.414 1.00 0.00 H new ATOM 0 HE2 PHE A 38 1.314 2.140 11.785 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.563 3.464 12.720 1.00 0.00 H new ATOM 632 N GLU A 39 1.501 2.654 7.429 1.00 0.00 N ATOM 633 CA GLU A 39 2.643 3.540 7.777 1.00 0.00 C ATOM 634 C GLU A 39 2.950 4.407 6.555 1.00 0.00 C ATOM 635 O GLU A 39 3.441 5.511 6.657 1.00 0.00 O ATOM 636 CB GLU A 39 3.861 2.683 8.141 1.00 0.00 C ATOM 637 CG GLU A 39 4.445 2.052 6.876 1.00 0.00 C ATOM 638 CD GLU A 39 5.810 1.440 7.200 1.00 0.00 C ATOM 639 OE1 GLU A 39 6.085 1.241 8.371 1.00 0.00 O ATOM 640 OE2 GLU A 39 6.556 1.182 6.270 1.00 0.00 O ATOM 0 H GLU A 39 1.698 1.654 7.461 1.00 0.00 H new ATOM 0 HA GLU A 39 2.399 4.171 8.631 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.615 3.297 8.634 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.572 1.904 8.847 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.771 1.285 6.494 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.547 2.805 6.094 1.00 0.00 H new ATOM 647 N TYR A 40 2.646 3.904 5.394 1.00 0.00 N ATOM 648 CA TYR A 40 2.894 4.677 4.149 1.00 0.00 C ATOM 649 C TYR A 40 2.378 6.107 4.332 1.00 0.00 C ATOM 650 O TYR A 40 2.935 7.052 3.810 1.00 0.00 O ATOM 651 CB TYR A 40 2.149 3.996 2.996 1.00 0.00 C ATOM 652 CG TYR A 40 2.300 4.796 1.726 1.00 0.00 C ATOM 653 CD1 TYR A 40 3.526 4.819 1.050 1.00 0.00 C ATOM 654 CD2 TYR A 40 1.206 5.504 1.215 1.00 0.00 C ATOM 655 CE1 TYR A 40 3.658 5.553 -0.134 1.00 0.00 C ATOM 656 CE2 TYR A 40 1.337 6.236 0.030 1.00 0.00 C ATOM 657 CZ TYR A 40 2.563 6.262 -0.645 1.00 0.00 C ATOM 658 OH TYR A 40 2.693 6.984 -1.814 1.00 0.00 O ATOM 0 H TYR A 40 2.233 2.982 5.253 1.00 0.00 H new ATOM 0 HA TYR A 40 3.961 4.710 3.928 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.539 2.989 2.847 1.00 0.00 H new ATOM 0 HB3 TYR A 40 1.093 3.895 3.246 1.00 0.00 H new ATOM 0 HD1 TYR A 40 4.370 4.270 1.442 1.00 0.00 H new ATOM 0 HD2 TYR A 40 0.260 5.485 1.736 1.00 0.00 H new ATOM 0 HE1 TYR A 40 4.604 5.573 -0.654 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.492 6.781 -0.364 1.00 0.00 H new ATOM 0 HH TYR A 40 1.839 7.415 -2.029 1.00 0.00 H new ATOM 668 N GLU A 41 1.304 6.270 5.060 1.00 0.00 N ATOM 669 CA GLU A 41 0.739 7.637 5.264 1.00 0.00 C ATOM 670 C GLU A 41 0.834 8.065 6.740 1.00 0.00 C ATOM 671 O GLU A 41 0.411 9.146 7.097 1.00 0.00 O ATOM 672 CB GLU A 41 -0.733 7.626 4.848 1.00 0.00 C ATOM 673 CG GLU A 41 -0.852 8.026 3.375 1.00 0.00 C ATOM 674 CD GLU A 41 -1.855 9.175 3.240 1.00 0.00 C ATOM 675 OE1 GLU A 41 -2.824 9.179 3.979 1.00 0.00 O ATOM 676 OE2 GLU A 41 -1.635 10.030 2.398 1.00 0.00 O ATOM 0 H GLU A 41 0.794 5.517 5.522 1.00 0.00 H new ATOM 0 HA GLU A 41 1.311 8.343 4.662 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.158 6.634 5.002 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.303 8.316 5.470 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.121 8.331 2.990 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.177 7.173 2.780 1.00 0.00 H new