USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 474 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 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.047 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN :FLIP amide:sc= -0.52 F(o=-1.3,f=-0.52) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN :FLIP amide:sc= -0.0383 F(o=-0.66,f=-0.038) USER MOD Single : A 21 ASN : amide:sc= 0.871 K(o=0.87,f=-0.25) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -64:sc= 0.0316 USER MOD Single : A 49 ASN : amide:sc= -0.0969 K(o=-0.097,f=-1.1) USER MOD Single : A 51 GLN : amide:sc= -0.215 X(o=-0.22,f=-0.22) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.939 21.130 -15.971 1.00 0.00 N ATOM 2 CA GLY A 1 9.473 20.122 -15.036 1.00 0.00 C ATOM 3 C GLY A 1 8.958 20.724 -13.744 1.00 0.00 C ATOM 4 O GLY A 1 9.705 20.866 -12.776 1.00 0.00 O ATOM 0 H1 GLY A 1 10.281 20.668 -16.838 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.156 21.773 -16.207 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.714 21.672 -15.539 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.680 19.537 -15.502 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.288 19.433 -14.813 1.00 0.00 H new ATOM 8 N SER A 2 7.677 21.080 -13.728 1.00 0.00 N ATOM 9 CA SER A 2 7.064 21.675 -12.547 1.00 0.00 C ATOM 10 C SER A 2 6.583 20.596 -11.582 1.00 0.00 C ATOM 11 O SER A 2 5.951 19.621 -11.988 1.00 0.00 O ATOM 12 CB SER A 2 5.892 22.572 -12.952 1.00 0.00 C ATOM 13 OG SER A 2 6.318 23.606 -13.822 1.00 0.00 O ATOM 0 H SER A 2 7.044 20.966 -14.520 1.00 0.00 H new ATOM 0 HA SER A 2 7.818 22.279 -12.042 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.124 21.973 -13.442 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.437 23.006 -12.061 1.00 0.00 H new ATOM 0 HG SER A 2 5.551 24.164 -14.067 1.00 0.00 H new ATOM 19 N SER A 3 6.889 20.778 -10.301 1.00 0.00 N ATOM 20 CA SER A 3 6.493 19.818 -9.277 1.00 0.00 C ATOM 21 C SER A 3 5.900 20.531 -8.065 1.00 0.00 C ATOM 22 O SER A 3 4.792 20.221 -7.629 1.00 0.00 O ATOM 23 CB SER A 3 7.693 18.972 -8.849 1.00 0.00 C ATOM 24 OG SER A 3 8.084 18.081 -9.879 1.00 0.00 O ATOM 0 H SER A 3 7.410 21.581 -9.948 1.00 0.00 H new ATOM 0 HA SER A 3 5.731 19.165 -9.702 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.528 19.624 -8.592 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.442 18.407 -7.951 1.00 0.00 H new ATOM 0 HG SER A 3 8.854 17.553 -9.580 1.00 0.00 H new ATOM 30 N GLY A 4 6.648 21.489 -7.526 1.00 0.00 N ATOM 31 CA GLY A 4 6.181 22.231 -6.369 1.00 0.00 C ATOM 32 C GLY A 4 6.561 21.566 -5.061 1.00 0.00 C ATOM 33 O GLY A 4 7.487 20.756 -5.015 1.00 0.00 O ATOM 0 H GLY A 4 7.568 21.764 -7.869 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.597 23.238 -6.395 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.097 22.333 -6.420 1.00 0.00 H new ATOM 37 N SER A 5 5.845 21.908 -3.995 1.00 0.00 N ATOM 38 CA SER A 5 6.115 21.343 -2.679 1.00 0.00 C ATOM 39 C SER A 5 5.008 20.378 -2.264 1.00 0.00 C ATOM 40 O SER A 5 5.277 19.278 -1.781 1.00 0.00 O ATOM 41 CB SER A 5 6.251 22.457 -1.639 1.00 0.00 C ATOM 42 OG SER A 5 5.046 23.192 -1.519 1.00 0.00 O ATOM 0 H SER A 5 5.073 22.574 -4.017 1.00 0.00 H new ATOM 0 HA SER A 5 7.053 20.791 -2.735 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.516 22.027 -0.673 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.063 23.127 -1.923 1.00 0.00 H new ATOM 0 HG SER A 5 5.158 23.897 -0.847 1.00 0.00 H new ATOM 48 N SER A 6 3.762 20.798 -2.458 1.00 0.00 N ATOM 49 CA SER A 6 2.613 19.974 -2.101 1.00 0.00 C ATOM 50 C SER A 6 2.637 18.651 -2.861 1.00 0.00 C ATOM 51 O SER A 6 2.942 18.612 -4.053 1.00 0.00 O ATOM 52 CB SER A 6 1.311 20.721 -2.396 1.00 0.00 C ATOM 53 OG SER A 6 1.170 20.972 -3.783 1.00 0.00 O ATOM 0 H SER A 6 3.522 21.704 -2.860 1.00 0.00 H new ATOM 0 HA SER A 6 2.667 19.761 -1.033 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.463 20.135 -2.041 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.297 21.664 -1.849 1.00 0.00 H new ATOM 0 HG SER A 6 0.329 21.449 -3.945 1.00 0.00 H new ATOM 59 N GLY A 7 2.312 17.568 -2.162 1.00 0.00 N ATOM 60 CA GLY A 7 2.302 16.258 -2.786 1.00 0.00 C ATOM 61 C GLY A 7 1.196 15.369 -2.251 1.00 0.00 C ATOM 62 O GLY A 7 0.103 15.844 -1.943 1.00 0.00 O ATOM 0 H GLY A 7 2.055 17.574 -1.175 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.182 16.373 -3.863 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.265 15.774 -2.622 1.00 0.00 H new ATOM 66 N ALA A 8 1.480 14.075 -2.141 1.00 0.00 N ATOM 67 CA ALA A 8 0.502 13.119 -1.639 1.00 0.00 C ATOM 68 C ALA A 8 1.147 11.763 -1.370 1.00 0.00 C ATOM 69 O ALA A 8 1.870 11.233 -2.213 1.00 0.00 O ATOM 70 CB ALA A 8 -0.647 12.972 -2.625 1.00 0.00 C ATOM 0 H ALA A 8 2.380 13.665 -2.393 1.00 0.00 H new ATOM 0 HA ALA A 8 0.111 13.500 -0.696 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.370 12.255 -2.237 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.133 13.938 -2.764 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.263 12.618 -3.582 1.00 0.00 H new ATOM 76 N GLN A 9 0.881 11.210 -0.191 1.00 0.00 N ATOM 77 CA GLN A 9 1.438 9.917 0.188 1.00 0.00 C ATOM 78 C GLN A 9 1.051 8.841 -0.821 1.00 0.00 C ATOM 79 O GLN A 9 -0.036 8.269 -0.745 1.00 0.00 O ATOM 80 CB GLN A 9 0.956 9.520 1.585 1.00 0.00 C ATOM 81 CG GLN A 9 1.795 10.109 2.707 1.00 0.00 C ATOM 82 CD GLN A 9 2.132 11.570 2.479 1.00 0.00 C ATOM 83 OE1 GLN A 9 3.193 11.822 1.722 1.00 0.00 O flip ATOM 84 NE2 GLN A 9 1.446 12.462 2.979 1.00 0.00 N flip ATOM 0 H GLN A 9 0.284 11.637 0.517 1.00 0.00 H new ATOM 0 HA GLN A 9 2.524 10.006 0.198 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.078 9.841 1.709 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.964 8.433 1.668 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.257 10.007 3.650 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.718 9.538 2.803 1.00 0.00 H new ATOM 0 HE21 GLN A 9 0.639 12.223 3.555 1.00 0.00 H new ATOM 0 HE22 GLN A 9 1.685 13.440 2.818 1.00 0.00 H new ATOM 93 N GLU A 10 1.948 8.571 -1.765 1.00 0.00 N ATOM 94 CA GLU A 10 1.698 7.563 -2.789 1.00 0.00 C ATOM 95 C GLU A 10 2.030 6.167 -2.271 1.00 0.00 C ATOM 96 O GLU A 10 2.891 6.002 -1.407 1.00 0.00 O ATOM 97 CB GLU A 10 2.522 7.864 -4.043 1.00 0.00 C ATOM 98 CG GLU A 10 2.087 9.126 -4.769 1.00 0.00 C ATOM 99 CD GLU A 10 0.589 9.180 -4.998 1.00 0.00 C ATOM 100 OE1 GLU A 10 -0.028 8.105 -5.149 1.00 0.00 O ATOM 101 OE2 GLU A 10 0.034 10.298 -5.026 1.00 0.00 O ATOM 0 H GLU A 10 2.853 9.036 -1.842 1.00 0.00 H new ATOM 0 HA GLU A 10 0.638 7.594 -3.043 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.571 7.959 -3.764 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.449 7.018 -4.727 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.394 9.997 -4.191 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.600 9.184 -5.729 1.00 0.00 H new ATOM 108 N TYR A 11 1.341 5.165 -2.806 1.00 0.00 N ATOM 109 CA TYR A 11 1.560 3.783 -2.397 1.00 0.00 C ATOM 110 C TYR A 11 1.639 2.861 -3.610 1.00 0.00 C ATOM 111 O TYR A 11 0.757 2.870 -4.469 1.00 0.00 O ATOM 112 CB TYR A 11 0.438 3.321 -1.465 1.00 0.00 C ATOM 113 CG TYR A 11 0.697 3.630 -0.007 1.00 0.00 C ATOM 114 CD1 TYR A 11 0.537 4.917 0.490 1.00 0.00 C ATOM 115 CD2 TYR A 11 1.101 2.633 0.873 1.00 0.00 C ATOM 116 CE1 TYR A 11 0.774 5.203 1.821 1.00 0.00 C ATOM 117 CE2 TYR A 11 1.338 2.910 2.206 1.00 0.00 C ATOM 118 CZ TYR A 11 1.173 4.196 2.674 1.00 0.00 C ATOM 119 OH TYR A 11 1.408 4.477 4.001 1.00 0.00 O ATOM 0 H TYR A 11 0.626 5.284 -3.524 1.00 0.00 H new ATOM 0 HA TYR A 11 2.510 3.735 -1.864 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.494 3.797 -1.769 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.300 2.246 -1.581 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.222 5.708 -0.175 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.232 1.625 0.509 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.647 6.210 2.191 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.651 2.124 2.877 1.00 0.00 H new ATOM 0 HH TYR A 11 1.681 3.658 4.465 1.00 0.00 H new ATOM 129 N ARG A 12 2.703 2.067 -3.673 1.00 0.00 N ATOM 130 CA ARG A 12 2.899 1.140 -4.781 1.00 0.00 C ATOM 131 C ARG A 12 2.465 -0.271 -4.392 1.00 0.00 C ATOM 132 O ARG A 12 3.064 -0.896 -3.517 1.00 0.00 O ATOM 133 CB ARG A 12 4.366 1.133 -5.214 1.00 0.00 C ATOM 134 CG ARG A 12 4.565 0.816 -6.688 1.00 0.00 C ATOM 135 CD ARG A 12 5.953 0.256 -6.955 1.00 0.00 C ATOM 136 NE ARG A 12 6.162 -0.036 -8.371 1.00 0.00 N ATOM 137 CZ ARG A 12 6.447 0.892 -9.278 1.00 0.00 C ATOM 138 NH1 ARG A 12 6.557 2.163 -8.919 1.00 0.00 N ATOM 139 NH2 ARG A 12 6.623 0.548 -10.547 1.00 0.00 N ATOM 0 H ARG A 12 3.442 2.047 -2.970 1.00 0.00 H new ATOM 0 HA ARG A 12 2.283 1.474 -5.616 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.804 2.107 -4.998 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.909 0.400 -4.617 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.813 0.096 -7.011 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.416 1.720 -7.279 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.703 0.971 -6.618 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.095 -0.654 -6.372 1.00 0.00 H new ATOM 0 HE ARG A 12 6.085 -1.005 -8.680 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.423 2.431 -7.944 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.776 2.873 -9.618 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.540 -0.429 -10.827 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.842 1.261 -11.243 1.00 0.00 H new ATOM 153 N ALA A 13 1.421 -0.765 -5.049 1.00 0.00 N ATOM 154 CA ALA A 13 0.908 -2.102 -4.773 1.00 0.00 C ATOM 155 C ALA A 13 2.044 -3.114 -4.669 1.00 0.00 C ATOM 156 O ALA A 13 3.128 -2.905 -5.213 1.00 0.00 O ATOM 157 CB ALA A 13 -0.078 -2.521 -5.853 1.00 0.00 C ATOM 0 H ALA A 13 0.914 -0.260 -5.776 1.00 0.00 H new ATOM 0 HA ALA A 13 0.390 -2.076 -3.814 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.453 -3.521 -5.635 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.911 -1.818 -5.878 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.423 -2.525 -6.821 1.00 0.00 H new ATOM 163 N LEU A 14 1.788 -4.212 -3.966 1.00 0.00 N ATOM 164 CA LEU A 14 2.789 -5.258 -3.789 1.00 0.00 C ATOM 165 C LEU A 14 2.363 -6.544 -4.490 1.00 0.00 C ATOM 166 O LEU A 14 3.192 -7.264 -5.046 1.00 0.00 O ATOM 167 CB LEU A 14 3.018 -5.527 -2.301 1.00 0.00 C ATOM 168 CG LEU A 14 3.769 -4.440 -1.530 1.00 0.00 C ATOM 169 CD1 LEU A 14 3.814 -4.772 -0.047 1.00 0.00 C ATOM 170 CD2 LEU A 14 5.176 -4.270 -2.083 1.00 0.00 C ATOM 0 H LEU A 14 0.896 -4.401 -3.509 1.00 0.00 H new ATOM 0 HA LEU A 14 3.721 -4.913 -4.237 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.049 -5.677 -1.826 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.570 -6.462 -2.202 1.00 0.00 H new ATOM 0 HG LEU A 14 3.235 -3.498 -1.654 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.352 -3.988 0.485 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.798 -4.843 0.341 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.324 -5.724 0.097 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.696 -3.493 -1.523 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.720 -5.210 -1.989 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.122 -3.985 -3.134 1.00 0.00 H new ATOM 182 N TYR A 15 1.065 -6.825 -4.461 1.00 0.00 N ATOM 183 CA TYR A 15 0.528 -8.024 -5.093 1.00 0.00 C ATOM 184 C TYR A 15 -0.835 -7.746 -5.720 1.00 0.00 C ATOM 185 O TYR A 15 -1.635 -6.982 -5.180 1.00 0.00 O ATOM 186 CB TYR A 15 0.410 -9.156 -4.071 1.00 0.00 C ATOM 187 CG TYR A 15 1.608 -9.273 -3.156 1.00 0.00 C ATOM 188 CD1 TYR A 15 1.671 -8.558 -1.966 1.00 0.00 C ATOM 189 CD2 TYR A 15 2.678 -10.098 -3.482 1.00 0.00 C ATOM 190 CE1 TYR A 15 2.764 -8.661 -1.128 1.00 0.00 C ATOM 191 CE2 TYR A 15 3.774 -10.208 -2.649 1.00 0.00 C ATOM 192 CZ TYR A 15 3.813 -9.488 -1.473 1.00 0.00 C ATOM 193 OH TYR A 15 4.904 -9.594 -0.641 1.00 0.00 O ATOM 0 H TYR A 15 0.365 -6.239 -4.006 1.00 0.00 H new ATOM 0 HA TYR A 15 1.216 -8.326 -5.882 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.484 -8.997 -3.467 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.274 -10.099 -4.600 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.851 -7.911 -1.692 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.652 -10.663 -4.402 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.797 -8.097 -0.207 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.597 -10.855 -2.917 1.00 0.00 H new ATOM 0 HH TYR A 15 5.552 -10.218 -1.030 1.00 0.00 H new ATOM 203 N ASP A 16 -1.091 -8.372 -6.863 1.00 0.00 N ATOM 204 CA ASP A 16 -2.357 -8.194 -7.565 1.00 0.00 C ATOM 205 C ASP A 16 -3.526 -8.662 -6.704 1.00 0.00 C ATOM 206 O ASP A 16 -3.528 -9.785 -6.199 1.00 0.00 O ATOM 207 CB ASP A 16 -2.343 -8.961 -8.888 1.00 0.00 C ATOM 208 CG ASP A 16 -3.413 -8.479 -9.848 1.00 0.00 C ATOM 209 OD1 ASP A 16 -3.431 -7.269 -10.158 1.00 0.00 O ATOM 210 OD2 ASP A 16 -4.232 -9.311 -10.291 1.00 0.00 O ATOM 0 H ASP A 16 -0.439 -9.007 -7.323 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.484 -7.131 -7.771 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.364 -8.854 -9.356 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.488 -10.023 -8.690 1.00 0.00 H new ATOM 215 N TYR A 17 -4.518 -7.794 -6.539 1.00 0.00 N ATOM 216 CA TYR A 17 -5.691 -8.117 -5.736 1.00 0.00 C ATOM 217 C TYR A 17 -6.969 -7.976 -6.557 1.00 0.00 C ATOM 218 O TYR A 17 -7.220 -6.935 -7.164 1.00 0.00 O ATOM 219 CB TYR A 17 -5.759 -7.209 -4.506 1.00 0.00 C ATOM 220 CG TYR A 17 -6.976 -7.450 -3.642 1.00 0.00 C ATOM 221 CD1 TYR A 17 -7.103 -8.615 -2.896 1.00 0.00 C ATOM 222 CD2 TYR A 17 -7.999 -6.512 -3.572 1.00 0.00 C ATOM 223 CE1 TYR A 17 -8.214 -8.840 -2.106 1.00 0.00 C ATOM 224 CE2 TYR A 17 -9.112 -6.728 -2.783 1.00 0.00 C ATOM 225 CZ TYR A 17 -9.215 -7.893 -2.052 1.00 0.00 C ATOM 226 OH TYR A 17 -10.323 -8.113 -1.266 1.00 0.00 O ATOM 0 H TYR A 17 -4.533 -6.861 -6.951 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.602 -9.153 -5.410 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -4.862 -7.358 -3.905 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.755 -6.169 -4.832 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.320 -9.358 -2.934 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -7.923 -5.599 -4.144 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.298 -9.752 -1.534 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.898 -5.988 -2.739 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.933 -7.349 -1.339 1.00 0.00 H new ATOM 236 N THR A 18 -7.775 -9.033 -6.571 1.00 0.00 N ATOM 237 CA THR A 18 -9.027 -9.030 -7.317 1.00 0.00 C ATOM 238 C THR A 18 -10.210 -8.729 -6.404 1.00 0.00 C ATOM 239 O THR A 18 -10.594 -9.556 -5.576 1.00 0.00 O ATOM 240 CB THR A 18 -9.266 -10.379 -8.020 1.00 0.00 C ATOM 241 OG1 THR A 18 -8.161 -10.687 -8.878 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.552 -10.346 -8.832 1.00 0.00 C ATOM 0 H THR A 18 -7.583 -9.903 -6.074 1.00 0.00 H new ATOM 0 HA THR A 18 -8.944 -8.246 -8.070 1.00 0.00 H new ATOM 0 HB THR A 18 -9.358 -11.151 -7.256 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.320 -11.547 -9.320 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.699 -11.310 -9.319 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.394 -10.141 -8.171 1.00 0.00 H new ATOM 0 HG23 THR A 18 -10.485 -9.564 -9.588 1.00 0.00 H new ATOM 250 N ALA A 19 -10.785 -7.541 -6.560 1.00 0.00 N ATOM 251 CA ALA A 19 -11.927 -7.133 -5.751 1.00 0.00 C ATOM 252 C ALA A 19 -13.152 -7.988 -6.059 1.00 0.00 C ATOM 253 O ALA A 19 -13.735 -7.886 -7.138 1.00 0.00 O ATOM 254 CB ALA A 19 -12.237 -5.661 -5.980 1.00 0.00 C ATOM 0 H ALA A 19 -10.479 -6.844 -7.239 1.00 0.00 H new ATOM 0 HA ALA A 19 -11.669 -7.280 -4.702 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.092 -5.370 -5.370 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.371 -5.059 -5.702 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.470 -5.498 -7.032 1.00 0.00 H new ATOM 260 N GLN A 20 -13.535 -8.830 -5.105 1.00 0.00 N ATOM 261 CA GLN A 20 -14.690 -9.704 -5.276 1.00 0.00 C ATOM 262 C GLN A 20 -15.963 -8.889 -5.478 1.00 0.00 C ATOM 263 O GLN A 20 -16.760 -9.176 -6.370 1.00 0.00 O ATOM 264 CB GLN A 20 -14.845 -10.622 -4.063 1.00 0.00 C ATOM 265 CG GLN A 20 -13.610 -11.459 -3.771 1.00 0.00 C ATOM 266 CD GLN A 20 -13.438 -12.606 -4.746 1.00 0.00 C ATOM 267 OE1 GLN A 20 -13.005 -12.290 -5.961 1.00 0.00 O flip ATOM 268 NE2 GLN A 20 -13.691 -13.764 -4.412 1.00 0.00 N flip ATOM 0 H GLN A 20 -13.063 -8.926 -4.206 1.00 0.00 H new ATOM 0 HA GLN A 20 -14.525 -10.313 -6.165 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -15.079 -10.017 -3.187 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -15.693 -11.286 -4.227 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.727 -10.821 -3.807 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -13.676 -11.855 -2.758 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -14.022 -13.962 -3.468 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.570 -14.525 -5.080 1.00 0.00 H new ATOM 277 N ASN A 21 -16.148 -7.871 -4.643 1.00 0.00 N ATOM 278 CA ASN A 21 -17.325 -7.015 -4.730 1.00 0.00 C ATOM 279 C ASN A 21 -17.034 -5.772 -5.565 1.00 0.00 C ATOM 280 O ASN A 21 -15.893 -5.325 -5.680 1.00 0.00 O ATOM 281 CB ASN A 21 -17.788 -6.606 -3.330 1.00 0.00 C ATOM 282 CG ASN A 21 -17.505 -7.675 -2.292 1.00 0.00 C ATOM 283 OD1 ASN A 21 -18.298 -8.597 -2.102 1.00 0.00 O ATOM 284 ND2 ASN A 21 -16.369 -7.554 -1.614 1.00 0.00 N ATOM 0 H ASN A 21 -15.498 -7.619 -3.899 1.00 0.00 H new ATOM 0 HA ASN A 21 -18.119 -7.580 -5.218 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -17.288 -5.681 -3.041 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -18.858 -6.397 -3.351 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -16.124 -8.242 -0.902 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -15.742 -6.773 -1.805 1.00 0.00 H new ATOM 291 N PRO A 22 -18.090 -5.200 -6.162 1.00 0.00 N ATOM 292 CA PRO A 22 -17.973 -4.000 -6.996 1.00 0.00 C ATOM 293 C PRO A 22 -17.636 -2.757 -6.180 1.00 0.00 C ATOM 294 O PRO A 22 -17.526 -1.657 -6.722 1.00 0.00 O ATOM 295 CB PRO A 22 -19.363 -3.867 -7.624 1.00 0.00 C ATOM 296 CG PRO A 22 -20.277 -4.555 -6.669 1.00 0.00 C ATOM 297 CD PRO A 22 -19.479 -5.679 -6.069 1.00 0.00 C ATOM 0 HA PRO A 22 -17.168 -4.088 -7.725 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -19.640 -2.821 -7.754 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -19.398 -4.331 -8.610 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -20.624 -3.868 -5.897 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -21.162 -4.934 -7.180 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -19.769 -5.871 -5.036 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -19.621 -6.610 -6.618 1.00 0.00 H new ATOM 305 N ASP A 23 -17.474 -2.939 -4.874 1.00 0.00 N ATOM 306 CA ASP A 23 -17.149 -1.831 -3.982 1.00 0.00 C ATOM 307 C ASP A 23 -15.638 -1.672 -3.842 1.00 0.00 C ATOM 308 O ASP A 23 -15.113 -0.562 -3.908 1.00 0.00 O ATOM 309 CB ASP A 23 -17.780 -2.053 -2.607 1.00 0.00 C ATOM 310 CG ASP A 23 -19.205 -1.540 -2.534 1.00 0.00 C ATOM 311 OD1 ASP A 23 -20.119 -2.258 -2.993 1.00 0.00 O ATOM 312 OD2 ASP A 23 -19.406 -0.421 -2.018 1.00 0.00 O ATOM 0 H ASP A 23 -17.562 -3.843 -4.409 1.00 0.00 H new ATOM 0 HA ASP A 23 -17.554 -0.917 -4.416 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -17.768 -3.117 -2.372 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -17.178 -1.553 -1.849 1.00 0.00 H new ATOM 317 N GLU A 24 -14.946 -2.791 -3.649 1.00 0.00 N ATOM 318 CA GLU A 24 -13.496 -2.774 -3.497 1.00 0.00 C ATOM 319 C GLU A 24 -12.812 -2.505 -4.835 1.00 0.00 C ATOM 320 O GLU A 24 -13.423 -2.644 -5.896 1.00 0.00 O ATOM 321 CB GLU A 24 -13.006 -4.104 -2.920 1.00 0.00 C ATOM 322 CG GLU A 24 -13.446 -4.344 -1.486 1.00 0.00 C ATOM 323 CD GLU A 24 -14.924 -4.078 -1.278 1.00 0.00 C ATOM 324 OE1 GLU A 24 -15.734 -4.990 -1.547 1.00 0.00 O ATOM 325 OE2 GLU A 24 -15.271 -2.959 -0.846 1.00 0.00 O ATOM 0 H GLU A 24 -15.366 -3.719 -3.594 1.00 0.00 H new ATOM 0 HA GLU A 24 -13.238 -1.970 -2.808 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -13.373 -4.918 -3.545 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -11.917 -4.132 -2.967 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -13.223 -5.374 -1.209 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -12.868 -3.703 -0.820 1.00 0.00 H new ATOM 332 N LEU A 25 -11.543 -2.119 -4.777 1.00 0.00 N ATOM 333 CA LEU A 25 -10.775 -1.830 -5.983 1.00 0.00 C ATOM 334 C LEU A 25 -9.690 -2.880 -6.203 1.00 0.00 C ATOM 335 O LEU A 25 -9.082 -3.368 -5.251 1.00 0.00 O ATOM 336 CB LEU A 25 -10.143 -0.440 -5.888 1.00 0.00 C ATOM 337 CG LEU A 25 -11.007 0.725 -6.372 1.00 0.00 C ATOM 338 CD1 LEU A 25 -10.440 2.049 -5.885 1.00 0.00 C ATOM 339 CD2 LEU A 25 -11.114 0.715 -7.890 1.00 0.00 C ATOM 0 H LEU A 25 -11.023 -1.999 -3.908 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.457 -1.855 -6.833 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.871 -0.257 -4.849 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.218 -0.444 -6.464 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.008 0.607 -5.956 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -11.068 2.866 -6.239 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.416 2.056 -4.795 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.428 2.175 -6.271 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.732 1.551 -8.217 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.119 0.808 -8.325 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.567 -0.221 -8.217 1.00 0.00 H new ATOM 351 N ASP A 26 -9.453 -3.221 -7.465 1.00 0.00 N ATOM 352 CA ASP A 26 -8.439 -4.211 -7.811 1.00 0.00 C ATOM 353 C ASP A 26 -7.052 -3.578 -7.848 1.00 0.00 C ATOM 354 O ASP A 26 -6.813 -2.623 -8.588 1.00 0.00 O ATOM 355 CB ASP A 26 -8.759 -4.848 -9.165 1.00 0.00 C ATOM 356 CG ASP A 26 -10.114 -5.526 -9.180 1.00 0.00 C ATOM 357 OD1 ASP A 26 -11.130 -4.827 -8.981 1.00 0.00 O ATOM 358 OD2 ASP A 26 -10.160 -6.757 -9.390 1.00 0.00 O ATOM 0 H ASP A 26 -9.949 -2.827 -8.265 1.00 0.00 H new ATOM 0 HA ASP A 26 -8.445 -4.985 -7.043 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -8.731 -4.082 -9.939 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.988 -5.578 -9.411 1.00 0.00 H new ATOM 363 N LEU A 27 -6.141 -4.116 -7.044 1.00 0.00 N ATOM 364 CA LEU A 27 -4.776 -3.603 -6.983 1.00 0.00 C ATOM 365 C LEU A 27 -3.871 -4.347 -7.960 1.00 0.00 C ATOM 366 O LEU A 27 -4.291 -5.311 -8.600 1.00 0.00 O ATOM 367 CB LEU A 27 -4.226 -3.730 -5.562 1.00 0.00 C ATOM 368 CG LEU A 27 -4.820 -2.777 -4.524 1.00 0.00 C ATOM 369 CD1 LEU A 27 -4.367 -3.162 -3.124 1.00 0.00 C ATOM 370 CD2 LEU A 27 -4.431 -1.339 -4.836 1.00 0.00 C ATOM 0 H LEU A 27 -6.322 -4.907 -6.426 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.796 -2.550 -7.265 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.388 -4.753 -5.221 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.148 -3.572 -5.596 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.906 -2.856 -4.566 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -4.800 -2.473 -2.399 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.697 -4.177 -2.901 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.280 -3.113 -3.067 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -4.862 -0.675 -4.087 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.345 -1.245 -4.822 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.806 -1.066 -5.822 1.00 0.00 H new ATOM 382 N SER A 28 -2.626 -3.894 -8.067 1.00 0.00 N ATOM 383 CA SER A 28 -1.661 -4.515 -8.967 1.00 0.00 C ATOM 384 C SER A 28 -0.258 -3.969 -8.720 1.00 0.00 C ATOM 385 O SER A 28 -0.019 -2.768 -8.840 1.00 0.00 O ATOM 386 CB SER A 28 -2.065 -4.279 -10.423 1.00 0.00 C ATOM 387 OG SER A 28 -1.147 -4.891 -11.312 1.00 0.00 O ATOM 0 H SER A 28 -2.262 -3.099 -7.542 1.00 0.00 H new ATOM 0 HA SER A 28 -1.654 -5.587 -8.769 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.065 -4.678 -10.596 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.110 -3.208 -10.622 1.00 0.00 H new ATOM 0 HG SER A 28 -1.428 -4.727 -12.236 1.00 0.00 H new ATOM 393 N ALA A 29 0.665 -4.860 -8.376 1.00 0.00 N ATOM 394 CA ALA A 29 2.045 -4.469 -8.114 1.00 0.00 C ATOM 395 C ALA A 29 2.516 -3.419 -9.115 1.00 0.00 C ATOM 396 O ALA A 29 2.647 -3.697 -10.306 1.00 0.00 O ATOM 397 CB ALA A 29 2.955 -5.687 -8.156 1.00 0.00 C ATOM 0 H ALA A 29 0.483 -5.858 -8.272 1.00 0.00 H new ATOM 0 HA ALA A 29 2.090 -4.030 -7.117 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.982 -5.381 -7.959 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.638 -6.404 -7.399 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.897 -6.150 -9.141 1.00 0.00 H new ATOM 403 N GLY A 30 2.770 -2.210 -8.622 1.00 0.00 N ATOM 404 CA GLY A 30 3.224 -1.137 -9.487 1.00 0.00 C ATOM 405 C GLY A 30 2.244 0.018 -9.540 1.00 0.00 C ATOM 406 O GLY A 30 2.646 1.181 -9.569 1.00 0.00 O ATOM 0 H GLY A 30 2.669 -1.955 -7.640 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.190 -0.774 -9.135 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.377 -1.526 -10.494 1.00 0.00 H new ATOM 410 N ASP A 31 0.954 -0.302 -9.554 1.00 0.00 N ATOM 411 CA ASP A 31 -0.086 0.718 -9.605 1.00 0.00 C ATOM 412 C ASP A 31 0.146 1.785 -8.541 1.00 0.00 C ATOM 413 O ASP A 31 0.436 1.471 -7.386 1.00 0.00 O ATOM 414 CB ASP A 31 -1.464 0.081 -9.414 1.00 0.00 C ATOM 415 CG ASP A 31 -1.829 -0.860 -10.546 1.00 0.00 C ATOM 416 OD1 ASP A 31 -0.910 -1.312 -11.261 1.00 0.00 O ATOM 417 OD2 ASP A 31 -3.032 -1.145 -10.714 1.00 0.00 O ATOM 0 H ASP A 31 0.604 -1.260 -9.531 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.046 1.194 -10.585 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.481 -0.466 -8.471 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.217 0.866 -9.341 1.00 0.00 H new ATOM 422 N ILE A 32 0.019 3.047 -8.937 1.00 0.00 N ATOM 423 CA ILE A 32 0.215 4.160 -8.017 1.00 0.00 C ATOM 424 C ILE A 32 -1.117 4.673 -7.482 1.00 0.00 C ATOM 425 O ILE A 32 -1.963 5.147 -8.243 1.00 0.00 O ATOM 426 CB ILE A 32 0.966 5.323 -8.693 1.00 0.00 C ATOM 427 CG1 ILE A 32 2.333 4.853 -9.195 1.00 0.00 C ATOM 428 CG2 ILE A 32 1.124 6.486 -7.724 1.00 0.00 C ATOM 429 CD1 ILE A 32 3.180 4.203 -8.124 1.00 0.00 C ATOM 0 H ILE A 32 -0.219 3.324 -9.889 1.00 0.00 H new ATOM 0 HA ILE A 32 0.815 3.783 -7.189 1.00 0.00 H new ATOM 0 HB ILE A 32 0.383 5.664 -9.548 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.187 4.145 -10.011 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.873 5.706 -9.606 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.656 7.300 -8.216 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.140 6.834 -7.410 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.689 6.158 -6.851 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.134 3.895 -8.552 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.357 4.915 -7.318 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.661 3.330 -7.729 1.00 0.00 H new ATOM 441 N LEU A 33 -1.298 4.578 -6.170 1.00 0.00 N ATOM 442 CA LEU A 33 -2.527 5.034 -5.531 1.00 0.00 C ATOM 443 C LEU A 33 -2.220 5.923 -4.331 1.00 0.00 C ATOM 444 O LEU A 33 -1.063 6.082 -3.944 1.00 0.00 O ATOM 445 CB LEU A 33 -3.372 3.837 -5.091 1.00 0.00 C ATOM 446 CG LEU A 33 -3.642 2.777 -6.160 1.00 0.00 C ATOM 447 CD1 LEU A 33 -2.539 1.730 -6.164 1.00 0.00 C ATOM 448 CD2 LEU A 33 -4.998 2.125 -5.934 1.00 0.00 C ATOM 0 H LEU A 33 -0.608 4.189 -5.527 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.089 5.619 -6.259 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.874 3.356 -4.249 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -4.330 4.208 -4.726 1.00 0.00 H new ATOM 0 HG LEU A 33 -3.654 3.266 -7.134 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.748 0.984 -6.931 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.583 2.209 -6.375 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.494 1.245 -5.189 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -5.173 1.374 -6.704 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.014 1.650 -4.953 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.779 2.884 -5.983 1.00 0.00 H new ATOM 460 N GLU A 34 -3.265 6.499 -3.744 1.00 0.00 N ATOM 461 CA GLU A 34 -3.106 7.370 -2.586 1.00 0.00 C ATOM 462 C GLU A 34 -3.973 6.895 -1.424 1.00 0.00 C ATOM 463 O GLU A 34 -5.106 6.456 -1.619 1.00 0.00 O ATOM 464 CB GLU A 34 -3.468 8.812 -2.951 1.00 0.00 C ATOM 465 CG GLU A 34 -3.446 9.763 -1.766 1.00 0.00 C ATOM 466 CD GLU A 34 -2.041 10.046 -1.270 1.00 0.00 C ATOM 467 OE1 GLU A 34 -1.101 9.992 -2.091 1.00 0.00 O ATOM 468 OE2 GLU A 34 -1.882 10.319 -0.062 1.00 0.00 O ATOM 0 H GLU A 34 -4.230 6.378 -4.052 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.062 7.332 -2.276 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -2.772 9.172 -3.708 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.461 8.826 -3.399 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.923 10.701 -2.049 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.035 9.338 -0.953 1.00 0.00 H new ATOM 475 N VAL A 35 -3.431 6.986 -0.213 1.00 0.00 N ATOM 476 CA VAL A 35 -4.155 6.566 0.981 1.00 0.00 C ATOM 477 C VAL A 35 -4.884 7.741 1.623 1.00 0.00 C ATOM 478 O VAL A 35 -4.258 8.669 2.135 1.00 0.00 O ATOM 479 CB VAL A 35 -3.207 5.936 2.019 1.00 0.00 C ATOM 480 CG1 VAL A 35 -3.972 5.548 3.275 1.00 0.00 C ATOM 481 CG2 VAL A 35 -2.494 4.730 1.425 1.00 0.00 C ATOM 0 H VAL A 35 -2.494 7.347 -0.033 1.00 0.00 H new ATOM 0 HA VAL A 35 -4.883 5.819 0.664 1.00 0.00 H new ATOM 0 HB VAL A 35 -2.455 6.675 2.295 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.286 5.105 3.997 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -4.432 6.435 3.710 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -4.747 4.825 3.020 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -1.828 4.297 2.171 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.230 3.986 1.120 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.912 5.042 0.558 1.00 0.00 H new ATOM 491 N ILE A 36 -6.212 7.693 1.592 1.00 0.00 N ATOM 492 CA ILE A 36 -7.027 8.753 2.173 1.00 0.00 C ATOM 493 C ILE A 36 -7.134 8.598 3.686 1.00 0.00 C ATOM 494 O ILE A 36 -6.903 9.548 4.436 1.00 0.00 O ATOM 495 CB ILE A 36 -8.444 8.769 1.568 1.00 0.00 C ATOM 496 CG1 ILE A 36 -8.374 8.995 0.057 1.00 0.00 C ATOM 497 CG2 ILE A 36 -9.291 9.844 2.232 1.00 0.00 C ATOM 498 CD1 ILE A 36 -8.128 7.728 -0.733 1.00 0.00 C ATOM 0 H ILE A 36 -6.746 6.932 1.171 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.531 9.695 1.941 1.00 0.00 H new ATOM 0 HB ILE A 36 -8.912 7.802 1.750 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.307 9.447 -0.278 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -7.579 9.708 -0.159 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.289 9.843 1.794 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.363 9.642 3.301 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -8.828 10.819 2.078 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -8.090 7.964 -1.797 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -7.180 7.286 -0.426 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.936 7.020 -0.547 1.00 0.00 H new ATOM 510 N LEU A 37 -7.484 7.396 4.129 1.00 0.00 N ATOM 511 CA LEU A 37 -7.619 7.115 5.554 1.00 0.00 C ATOM 512 C LEU A 37 -7.045 5.744 5.896 1.00 0.00 C ATOM 513 O LEU A 37 -6.900 4.887 5.025 1.00 0.00 O ATOM 514 CB LEU A 37 -9.090 7.182 5.969 1.00 0.00 C ATOM 515 CG LEU A 37 -9.371 7.048 7.466 1.00 0.00 C ATOM 516 CD1 LEU A 37 -8.828 8.251 8.222 1.00 0.00 C ATOM 517 CD2 LEU A 37 -10.864 6.888 7.716 1.00 0.00 C ATOM 0 H LEU A 37 -7.680 6.600 3.522 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.057 7.871 6.103 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -9.501 8.132 5.626 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -9.631 6.393 5.446 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.863 6.156 7.833 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -9.038 8.137 9.286 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.751 8.320 8.070 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.306 9.159 7.853 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -11.046 6.794 8.787 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.393 7.761 7.334 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -11.224 5.994 7.207 1.00 0.00 H new ATOM 529 N GLU A 38 -6.722 5.544 7.170 1.00 0.00 N ATOM 530 CA GLU A 38 -6.165 4.276 7.626 1.00 0.00 C ATOM 531 C GLU A 38 -7.149 3.545 8.535 1.00 0.00 C ATOM 532 O GLU A 38 -7.581 4.078 9.556 1.00 0.00 O ATOM 533 CB GLU A 38 -4.846 4.510 8.366 1.00 0.00 C ATOM 534 CG GLU A 38 -3.679 4.827 7.446 1.00 0.00 C ATOM 535 CD GLU A 38 -2.461 5.325 8.199 1.00 0.00 C ATOM 536 OE1 GLU A 38 -2.066 4.672 9.188 1.00 0.00 O ATOM 537 OE2 GLU A 38 -1.903 6.368 7.799 1.00 0.00 O ATOM 0 H GLU A 38 -6.836 6.243 7.904 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.977 3.655 6.750 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.975 5.331 9.071 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.605 3.623 8.951 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.412 3.933 6.882 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.987 5.581 6.721 1.00 0.00 H new ATOM 544 N GLY A 39 -7.499 2.320 8.155 1.00 0.00 N ATOM 545 CA GLY A 39 -8.429 1.536 8.945 1.00 0.00 C ATOM 546 C GLY A 39 -7.736 0.732 10.028 1.00 0.00 C ATOM 547 O GLY A 39 -6.639 0.216 9.819 1.00 0.00 O ATOM 0 H GLY A 39 -7.155 1.857 7.314 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -9.162 2.200 9.403 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -8.977 0.860 8.289 1.00 0.00 H new ATOM 551 N GLU A 40 -8.378 0.626 11.187 1.00 0.00 N ATOM 552 CA GLU A 40 -7.814 -0.119 12.307 1.00 0.00 C ATOM 553 C GLU A 40 -8.026 -1.619 12.123 1.00 0.00 C ATOM 554 O GLU A 40 -7.320 -2.434 12.718 1.00 0.00 O ATOM 555 CB GLU A 40 -8.446 0.339 13.623 1.00 0.00 C ATOM 556 CG GLU A 40 -9.950 0.135 13.680 1.00 0.00 C ATOM 557 CD GLU A 40 -10.483 0.114 15.100 1.00 0.00 C ATOM 558 OE1 GLU A 40 -9.887 -0.585 15.946 1.00 0.00 O ATOM 559 OE2 GLU A 40 -11.494 0.797 15.364 1.00 0.00 O ATOM 0 H GLU A 40 -9.288 1.046 11.375 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.742 0.078 12.339 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.983 -0.204 14.447 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -8.225 1.396 13.774 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -10.442 0.932 13.123 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -10.205 -0.803 13.186 1.00 0.00 H new ATOM 566 N ASP A 41 -9.003 -1.976 11.297 1.00 0.00 N ATOM 567 CA ASP A 41 -9.309 -3.377 11.035 1.00 0.00 C ATOM 568 C ASP A 41 -8.442 -3.920 9.903 1.00 0.00 C ATOM 569 O ASP A 41 -7.991 -5.063 9.946 1.00 0.00 O ATOM 570 CB ASP A 41 -10.788 -3.542 10.684 1.00 0.00 C ATOM 571 CG ASP A 41 -11.233 -4.991 10.715 1.00 0.00 C ATOM 572 OD1 ASP A 41 -10.745 -5.779 9.878 1.00 0.00 O ATOM 573 OD2 ASP A 41 -12.069 -5.337 11.576 1.00 0.00 O ATOM 0 H ASP A 41 -9.597 -1.314 10.797 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.093 -3.945 11.940 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.391 -2.965 11.385 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -10.971 -3.130 9.692 1.00 0.00 H new ATOM 578 N GLY A 42 -8.213 -3.090 8.889 1.00 0.00 N ATOM 579 CA GLY A 42 -7.402 -3.504 7.759 1.00 0.00 C ATOM 580 C GLY A 42 -7.855 -2.872 6.458 1.00 0.00 C ATOM 581 O GLY A 42 -7.044 -2.626 5.565 1.00 0.00 O ATOM 0 H GLY A 42 -8.575 -2.138 8.830 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.362 -3.238 7.946 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.442 -4.589 7.665 1.00 0.00 H new ATOM 585 N TRP A 43 -9.152 -2.611 6.349 1.00 0.00 N ATOM 586 CA TRP A 43 -9.711 -2.005 5.146 1.00 0.00 C ATOM 587 C TRP A 43 -9.230 -0.567 4.987 1.00 0.00 C ATOM 588 O TRP A 43 -9.695 0.333 5.686 1.00 0.00 O ATOM 589 CB TRP A 43 -11.239 -2.042 5.194 1.00 0.00 C ATOM 590 CG TRP A 43 -11.811 -3.389 4.867 1.00 0.00 C ATOM 591 CD1 TRP A 43 -12.650 -4.134 5.646 1.00 0.00 C ATOM 592 CD2 TRP A 43 -11.584 -4.150 3.676 1.00 0.00 C ATOM 593 NE1 TRP A 43 -12.958 -5.313 5.010 1.00 0.00 N ATOM 594 CE2 TRP A 43 -12.318 -5.346 3.800 1.00 0.00 C ATOM 595 CE3 TRP A 43 -10.835 -3.936 2.516 1.00 0.00 C ATOM 596 CZ2 TRP A 43 -12.321 -6.323 2.808 1.00 0.00 C ATOM 597 CZ3 TRP A 43 -10.839 -4.907 1.532 1.00 0.00 C ATOM 598 CH2 TRP A 43 -11.578 -6.088 1.683 1.00 0.00 C ATOM 0 H TRP A 43 -9.837 -2.809 7.079 1.00 0.00 H new ATOM 0 HA TRP A 43 -9.368 -2.581 4.286 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -11.571 -1.746 6.189 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -11.635 -1.307 4.493 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -13.017 -3.840 6.618 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -13.565 -6.045 5.380 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -10.263 -3.028 2.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -12.890 -7.234 2.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -10.263 -4.753 0.632 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -11.561 -6.827 0.896 1.00 0.00 H new ATOM 609 N TRP A 44 -8.299 -0.358 4.063 1.00 0.00 N ATOM 610 CA TRP A 44 -7.756 0.972 3.813 1.00 0.00 C ATOM 611 C TRP A 44 -8.520 1.670 2.693 1.00 0.00 C ATOM 612 O TRP A 44 -9.040 1.022 1.785 1.00 0.00 O ATOM 613 CB TRP A 44 -6.272 0.881 3.455 1.00 0.00 C ATOM 614 CG TRP A 44 -5.378 0.764 4.652 1.00 0.00 C ATOM 615 CD1 TRP A 44 -5.623 0.052 5.792 1.00 0.00 C ATOM 616 CD2 TRP A 44 -4.097 1.378 4.829 1.00 0.00 C ATOM 617 NE1 TRP A 44 -4.572 0.187 6.666 1.00 0.00 N ATOM 618 CE2 TRP A 44 -3.622 0.995 6.098 1.00 0.00 C ATOM 619 CE3 TRP A 44 -3.303 2.213 4.037 1.00 0.00 C ATOM 620 CZ2 TRP A 44 -2.391 1.420 6.592 1.00 0.00 C ATOM 621 CZ3 TRP A 44 -2.082 2.634 4.529 1.00 0.00 C ATOM 622 CH2 TRP A 44 -1.635 2.236 5.796 1.00 0.00 C ATOM 0 H TRP A 44 -7.905 -1.092 3.475 1.00 0.00 H new ATOM 0 HA TRP A 44 -7.867 1.560 4.724 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -6.114 0.019 2.807 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -5.989 1.765 2.884 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -6.513 -0.531 5.979 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.509 -0.244 7.588 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.638 2.523 3.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -2.046 1.116 7.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.462 3.281 3.926 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.675 2.580 6.151 1.00 0.00 H new ATOM 633 N THR A 45 -8.583 2.996 2.763 1.00 0.00 N ATOM 634 CA THR A 45 -9.285 3.782 1.755 1.00 0.00 C ATOM 635 C THR A 45 -8.305 4.436 0.788 1.00 0.00 C ATOM 636 O THR A 45 -7.496 5.277 1.182 1.00 0.00 O ATOM 637 CB THR A 45 -10.157 4.874 2.402 1.00 0.00 C ATOM 638 OG1 THR A 45 -11.134 4.276 3.261 1.00 0.00 O ATOM 639 CG2 THR A 45 -10.854 5.709 1.338 1.00 0.00 C ATOM 0 H THR A 45 -8.157 3.548 3.507 1.00 0.00 H new ATOM 0 HA THR A 45 -9.927 3.093 1.206 1.00 0.00 H new ATOM 0 HB THR A 45 -9.509 5.526 2.988 1.00 0.00 H new ATOM 0 HG1 THR A 45 -11.749 3.731 2.727 1.00 0.00 H new ATOM 0 HG21 THR A 45 -11.464 6.474 1.818 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.107 6.186 0.703 1.00 0.00 H new ATOM 0 HG23 THR A 45 -11.490 5.066 0.730 1.00 0.00 H new ATOM 647 N VAL A 46 -8.382 4.046 -0.480 1.00 0.00 N ATOM 648 CA VAL A 46 -7.503 4.597 -1.504 1.00 0.00 C ATOM 649 C VAL A 46 -8.290 5.003 -2.745 1.00 0.00 C ATOM 650 O VAL A 46 -9.352 4.448 -3.026 1.00 0.00 O ATOM 651 CB VAL A 46 -6.412 3.588 -1.909 1.00 0.00 C ATOM 652 CG1 VAL A 46 -5.609 3.152 -0.693 1.00 0.00 C ATOM 653 CG2 VAL A 46 -7.031 2.386 -2.608 1.00 0.00 C ATOM 0 H VAL A 46 -9.044 3.350 -0.823 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.030 5.479 -1.073 1.00 0.00 H new ATOM 0 HB VAL A 46 -5.732 4.076 -2.607 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.843 2.439 -0.999 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.134 4.022 -0.239 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.273 2.682 0.032 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -6.246 1.683 -2.887 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -7.734 1.896 -1.935 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -7.557 2.717 -3.504 1.00 0.00 H new ATOM 663 N GLU A 47 -7.762 5.973 -3.484 1.00 0.00 N ATOM 664 CA GLU A 47 -8.417 6.453 -4.695 1.00 0.00 C ATOM 665 C GLU A 47 -7.523 6.248 -5.915 1.00 0.00 C ATOM 666 O GLU A 47 -6.297 6.262 -5.808 1.00 0.00 O ATOM 667 CB GLU A 47 -8.775 7.935 -4.555 1.00 0.00 C ATOM 668 CG GLU A 47 -9.509 8.500 -5.759 1.00 0.00 C ATOM 669 CD GLU A 47 -9.684 10.004 -5.683 1.00 0.00 C ATOM 670 OE1 GLU A 47 -8.706 10.731 -5.957 1.00 0.00 O ATOM 671 OE2 GLU A 47 -10.800 10.454 -5.349 1.00 0.00 O ATOM 0 H GLU A 47 -6.883 6.442 -3.266 1.00 0.00 H new ATOM 0 HA GLU A 47 -9.332 5.877 -4.835 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.394 8.068 -3.667 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.861 8.507 -4.396 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.960 8.247 -6.666 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -10.488 8.028 -5.837 1.00 0.00 H new ATOM 678 N ARG A 48 -8.147 6.057 -7.072 1.00 0.00 N ATOM 679 CA ARG A 48 -7.409 5.846 -8.312 1.00 0.00 C ATOM 680 C ARG A 48 -8.169 6.425 -9.502 1.00 0.00 C ATOM 681 O ARG A 48 -9.218 5.912 -9.890 1.00 0.00 O ATOM 682 CB ARG A 48 -7.156 4.354 -8.532 1.00 0.00 C ATOM 683 CG ARG A 48 -5.982 4.065 -9.454 1.00 0.00 C ATOM 684 CD ARG A 48 -5.652 2.581 -9.488 1.00 0.00 C ATOM 685 NE ARG A 48 -5.052 2.182 -10.758 1.00 0.00 N ATOM 686 CZ ARG A 48 -4.889 0.917 -11.129 1.00 0.00 C ATOM 687 NH1 ARG A 48 -5.280 -0.067 -10.331 1.00 0.00 N ATOM 688 NH2 ARG A 48 -4.334 0.634 -12.301 1.00 0.00 N ATOM 0 H ARG A 48 -9.161 6.044 -7.177 1.00 0.00 H new ATOM 0 HA ARG A 48 -6.452 6.361 -8.228 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -6.976 3.879 -7.568 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -8.055 3.899 -8.948 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -6.216 4.410 -10.461 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -5.109 4.625 -9.120 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -4.968 2.343 -8.673 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -6.561 2.004 -9.319 1.00 0.00 H new ATOM 0 HE ARG A 48 -4.741 2.915 -11.395 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.707 0.146 -9.430 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -5.154 -1.037 -10.618 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -4.032 1.388 -12.918 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -4.209 -0.338 -12.585 1.00 0.00 H new ATOM 702 N ASN A 49 -7.633 7.497 -10.075 1.00 0.00 N ATOM 703 CA ASN A 49 -8.261 8.147 -11.220 1.00 0.00 C ATOM 704 C ASN A 49 -9.656 8.651 -10.862 1.00 0.00 C ATOM 705 O ASN A 49 -10.588 8.546 -11.657 1.00 0.00 O ATOM 706 CB ASN A 49 -8.345 7.177 -12.400 1.00 0.00 C ATOM 707 CG ASN A 49 -8.364 7.893 -13.737 1.00 0.00 C ATOM 708 OD1 ASN A 49 -7.708 8.920 -13.912 1.00 0.00 O ATOM 709 ND2 ASN A 49 -9.117 7.352 -14.687 1.00 0.00 N ATOM 0 H ASN A 49 -6.765 7.934 -9.766 1.00 0.00 H new ATOM 0 HA ASN A 49 -7.647 9.002 -11.503 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -7.495 6.496 -12.368 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -9.245 6.569 -12.304 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -9.169 7.789 -15.607 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -9.644 6.500 -14.497 1.00 0.00 H new ATOM 716 N GLY A 50 -9.789 9.200 -9.658 1.00 0.00 N ATOM 717 CA GLY A 50 -11.073 9.713 -9.215 1.00 0.00 C ATOM 718 C GLY A 50 -11.936 8.643 -8.577 1.00 0.00 C ATOM 719 O GLY A 50 -12.755 8.936 -7.706 1.00 0.00 O ATOM 0 H GLY A 50 -9.031 9.299 -8.982 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -10.911 10.519 -8.500 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -11.602 10.143 -10.066 1.00 0.00 H new ATOM 723 N GLN A 51 -11.754 7.401 -9.013 1.00 0.00 N ATOM 724 CA GLN A 51 -12.526 6.284 -8.480 1.00 0.00 C ATOM 725 C GLN A 51 -12.089 5.951 -7.057 1.00 0.00 C ATOM 726 O GLN A 51 -10.899 5.975 -6.741 1.00 0.00 O ATOM 727 CB GLN A 51 -12.369 5.054 -9.376 1.00 0.00 C ATOM 728 CG GLN A 51 -13.135 5.153 -10.685 1.00 0.00 C ATOM 729 CD GLN A 51 -14.632 5.267 -10.478 1.00 0.00 C ATOM 730 OE1 GLN A 51 -15.275 4.338 -9.989 1.00 0.00 O ATOM 731 NE2 GLN A 51 -15.196 6.411 -10.849 1.00 0.00 N ATOM 0 H GLN A 51 -11.080 7.143 -9.733 1.00 0.00 H new ATOM 0 HA GLN A 51 -13.576 6.577 -8.459 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -11.311 4.906 -9.594 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -12.708 4.173 -8.832 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -12.782 6.020 -11.243 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -12.922 4.274 -11.293 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -14.625 7.155 -11.250 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -16.200 6.546 -10.733 1.00 0.00 H new ATOM 740 N ARG A 52 -13.059 5.641 -6.203 1.00 0.00 N ATOM 741 CA ARG A 52 -12.774 5.304 -4.813 1.00 0.00 C ATOM 742 C ARG A 52 -13.049 3.828 -4.544 1.00 0.00 C ATOM 743 O ARG A 52 -13.928 3.227 -5.160 1.00 0.00 O ATOM 744 CB ARG A 52 -13.616 6.170 -3.874 1.00 0.00 C ATOM 745 CG ARG A 52 -12.960 6.421 -2.526 1.00 0.00 C ATOM 746 CD ARG A 52 -13.879 7.196 -1.595 1.00 0.00 C ATOM 747 NE ARG A 52 -14.037 8.586 -2.014 1.00 0.00 N ATOM 748 CZ ARG A 52 -14.834 9.453 -1.400 1.00 0.00 C ATOM 749 NH1 ARG A 52 -15.542 9.075 -0.344 1.00 0.00 N ATOM 750 NH2 ARG A 52 -14.924 10.701 -1.841 1.00 0.00 N ATOM 0 H ARG A 52 -14.049 5.616 -6.449 1.00 0.00 H new ATOM 0 HA ARG A 52 -11.718 5.499 -4.627 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -13.814 7.127 -4.356 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -14.580 5.687 -3.715 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -12.694 5.469 -2.067 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -12.033 6.976 -2.669 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -14.856 6.713 -1.565 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -13.478 7.166 -0.582 1.00 0.00 H new ATOM 0 HE ARG A 52 -13.506 8.909 -2.823 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -15.475 8.116 -0.002 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -16.153 9.743 0.126 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -14.381 10.996 -2.652 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -15.536 11.366 -1.369 1.00 0.00 H new ATOM 764 N GLY A 53 -12.289 3.248 -3.620 1.00 0.00 N ATOM 765 CA GLY A 53 -12.465 1.847 -3.286 1.00 0.00 C ATOM 766 C GLY A 53 -11.906 1.502 -1.920 1.00 0.00 C ATOM 767 O GLY A 53 -11.456 2.381 -1.185 1.00 0.00 O ATOM 0 H GLY A 53 -11.554 3.724 -3.097 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -13.526 1.601 -3.314 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -11.975 1.232 -4.041 1.00 0.00 H new ATOM 771 N PHE A 54 -11.935 0.218 -1.578 1.00 0.00 N ATOM 772 CA PHE A 54 -11.429 -0.242 -0.290 1.00 0.00 C ATOM 773 C PHE A 54 -10.558 -1.483 -0.459 1.00 0.00 C ATOM 774 O PHE A 54 -11.003 -2.500 -0.990 1.00 0.00 O ATOM 775 CB PHE A 54 -12.591 -0.545 0.659 1.00 0.00 C ATOM 776 CG PHE A 54 -13.538 0.607 0.836 1.00 0.00 C ATOM 777 CD1 PHE A 54 -13.091 1.815 1.348 1.00 0.00 C ATOM 778 CD2 PHE A 54 -14.874 0.483 0.490 1.00 0.00 C ATOM 779 CE1 PHE A 54 -13.961 2.877 1.512 1.00 0.00 C ATOM 780 CE2 PHE A 54 -15.747 1.542 0.652 1.00 0.00 C ATOM 781 CZ PHE A 54 -15.290 2.740 1.163 1.00 0.00 C ATOM 0 H PHE A 54 -12.304 -0.522 -2.175 1.00 0.00 H new ATOM 0 HA PHE A 54 -10.818 0.553 0.137 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.144 -1.404 0.280 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -12.190 -0.828 1.632 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -12.052 1.928 1.622 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -15.237 -0.452 0.089 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -13.601 3.813 1.913 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -16.786 1.432 0.379 1.00 0.00 H new ATOM 0 HZ PHE A 54 -15.971 3.569 1.290 1.00 0.00 H new ATOM 791 N VAL A 55 -9.313 -1.391 -0.002 1.00 0.00 N ATOM 792 CA VAL A 55 -8.378 -2.506 -0.102 1.00 0.00 C ATOM 793 C VAL A 55 -7.514 -2.611 1.149 1.00 0.00 C ATOM 794 O VAL A 55 -7.249 -1.624 1.837 1.00 0.00 O ATOM 795 CB VAL A 55 -7.464 -2.363 -1.333 1.00 0.00 C ATOM 796 CG1 VAL A 55 -8.284 -2.405 -2.614 1.00 0.00 C ATOM 797 CG2 VAL A 55 -6.655 -1.078 -1.250 1.00 0.00 C ATOM 0 H VAL A 55 -8.929 -0.556 0.441 1.00 0.00 H new ATOM 0 HA VAL A 55 -8.975 -3.412 -0.205 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.768 -3.202 -1.347 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -7.622 -2.303 -3.474 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.814 -3.355 -2.676 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -9.005 -1.587 -2.612 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.015 -0.994 -2.128 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.331 -0.224 -1.211 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.038 -1.094 -0.352 1.00 0.00 H new ATOM 807 N PRO A 56 -7.061 -3.836 1.454 1.00 0.00 N ATOM 808 CA PRO A 56 -6.218 -4.101 2.624 1.00 0.00 C ATOM 809 C PRO A 56 -4.819 -3.514 2.474 1.00 0.00 C ATOM 810 O PRO A 56 -4.172 -3.681 1.441 1.00 0.00 O ATOM 811 CB PRO A 56 -6.154 -5.629 2.677 1.00 0.00 C ATOM 812 CG PRO A 56 -6.393 -6.067 1.273 1.00 0.00 C ATOM 813 CD PRO A 56 -7.337 -5.058 0.680 1.00 0.00 C ATOM 0 HA PRO A 56 -6.622 -3.647 3.529 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -5.185 -5.972 3.039 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -6.908 -6.034 3.352 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -5.459 -6.105 0.712 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -6.823 -7.068 1.244 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -7.151 -4.910 -0.384 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -8.376 -5.372 0.781 1.00 0.00 H new ATOM 821 N GLY A 57 -4.356 -2.826 3.514 1.00 0.00 N ATOM 822 CA GLY A 57 -3.036 -2.225 3.477 1.00 0.00 C ATOM 823 C GLY A 57 -1.945 -3.239 3.195 1.00 0.00 C ATOM 824 O GLY A 57 -0.984 -2.945 2.485 1.00 0.00 O ATOM 0 H GLY A 57 -4.872 -2.675 4.381 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -3.014 -1.450 2.711 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.836 -1.736 4.430 1.00 0.00 H new ATOM 828 N SER A 58 -2.092 -4.436 3.754 1.00 0.00 N ATOM 829 CA SER A 58 -1.109 -5.495 3.563 1.00 0.00 C ATOM 830 C SER A 58 -0.664 -5.568 2.106 1.00 0.00 C ATOM 831 O SER A 58 0.465 -5.958 1.808 1.00 0.00 O ATOM 832 CB SER A 58 -1.688 -6.842 3.999 1.00 0.00 C ATOM 833 OG SER A 58 -1.680 -6.969 5.411 1.00 0.00 O ATOM 0 H SER A 58 -2.883 -4.696 4.343 1.00 0.00 H new ATOM 0 HA SER A 58 -0.240 -5.264 4.179 1.00 0.00 H new ATOM 0 HB2 SER A 58 -2.708 -6.940 3.628 1.00 0.00 H new ATOM 0 HB3 SER A 58 -1.108 -7.651 3.555 1.00 0.00 H new ATOM 0 HG SER A 58 -2.057 -7.838 5.663 1.00 0.00 H new ATOM 839 N TYR A 59 -1.560 -5.189 1.201 1.00 0.00 N ATOM 840 CA TYR A 59 -1.263 -5.212 -0.226 1.00 0.00 C ATOM 841 C TYR A 59 -0.852 -3.828 -0.720 1.00 0.00 C ATOM 842 O TYR A 59 -1.129 -3.456 -1.861 1.00 0.00 O ATOM 843 CB TYR A 59 -2.477 -5.708 -1.013 1.00 0.00 C ATOM 844 CG TYR A 59 -2.776 -7.175 -0.805 1.00 0.00 C ATOM 845 CD1 TYR A 59 -3.150 -7.658 0.443 1.00 0.00 C ATOM 846 CD2 TYR A 59 -2.686 -8.079 -1.857 1.00 0.00 C ATOM 847 CE1 TYR A 59 -3.423 -8.998 0.638 1.00 0.00 C ATOM 848 CE2 TYR A 59 -2.959 -9.420 -1.671 1.00 0.00 C ATOM 849 CZ TYR A 59 -3.327 -9.875 -0.422 1.00 0.00 C ATOM 850 OH TYR A 59 -3.599 -11.210 -0.233 1.00 0.00 O ATOM 0 H TYR A 59 -2.498 -4.862 1.431 1.00 0.00 H new ATOM 0 HA TYR A 59 -0.430 -5.897 -0.387 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.350 -5.123 -0.724 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.310 -5.527 -2.075 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -3.229 -6.974 1.275 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.398 -7.727 -2.836 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -3.710 -9.357 1.615 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.885 -10.109 -2.499 1.00 0.00 H new ATOM 0 HH TYR A 59 -3.486 -11.690 -1.080 1.00 0.00 H new ATOM 860 N LEU A 60 -0.190 -3.070 0.147 1.00 0.00 N ATOM 861 CA LEU A 60 0.260 -1.727 -0.199 1.00 0.00 C ATOM 862 C LEU A 60 1.692 -1.494 0.272 1.00 0.00 C ATOM 863 O LEU A 60 2.216 -2.250 1.090 1.00 0.00 O ATOM 864 CB LEU A 60 -0.669 -0.681 0.420 1.00 0.00 C ATOM 865 CG LEU A 60 -2.107 -0.669 -0.099 1.00 0.00 C ATOM 866 CD1 LEU A 60 -2.992 0.178 0.802 1.00 0.00 C ATOM 867 CD2 LEU A 60 -2.154 -0.157 -1.531 1.00 0.00 C ATOM 0 H LEU A 60 0.047 -3.363 1.095 1.00 0.00 H new ATOM 0 HA LEU A 60 0.234 -1.630 -1.284 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -0.694 -0.840 1.498 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -0.235 0.305 0.253 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.485 -1.691 -0.088 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -4.012 0.175 0.417 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.984 -0.234 1.811 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.616 1.201 0.824 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -3.186 -0.156 -1.883 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.757 0.857 -1.568 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -1.554 -0.805 -2.169 1.00 0.00 H new ATOM 879 N GLU A 61 2.318 -0.444 -0.249 1.00 0.00 N ATOM 880 CA GLU A 61 3.689 -0.112 0.120 1.00 0.00 C ATOM 881 C GLU A 61 3.951 1.383 -0.047 1.00 0.00 C ATOM 882 O GLU A 61 3.760 1.942 -1.127 1.00 0.00 O ATOM 883 CB GLU A 61 4.678 -0.912 -0.731 1.00 0.00 C ATOM 884 CG GLU A 61 6.125 -0.489 -0.542 1.00 0.00 C ATOM 885 CD GLU A 61 6.682 -0.903 0.805 1.00 0.00 C ATOM 886 OE1 GLU A 61 6.140 -1.855 1.405 1.00 0.00 O ATOM 887 OE2 GLU A 61 7.662 -0.276 1.260 1.00 0.00 O ATOM 0 H GLU A 61 1.898 0.191 -0.928 1.00 0.00 H new ATOM 0 HA GLU A 61 3.829 -0.373 1.169 1.00 0.00 H new ATOM 0 HB2 GLU A 61 4.583 -1.970 -0.486 1.00 0.00 H new ATOM 0 HB3 GLU A 61 4.411 -0.803 -1.782 1.00 0.00 H new ATOM 0 HG2 GLU A 61 6.734 -0.927 -1.333 1.00 0.00 H new ATOM 0 HG3 GLU A 61 6.200 0.594 -0.645 1.00 0.00 H new ATOM 894 N LYS A 62 4.388 2.024 1.031 1.00 0.00 N ATOM 895 CA LYS A 62 4.677 3.453 1.007 1.00 0.00 C ATOM 896 C LYS A 62 5.989 3.731 0.279 1.00 0.00 C ATOM 897 O LYS A 62 7.051 3.264 0.693 1.00 0.00 O ATOM 898 CB LYS A 62 4.746 4.005 2.433 1.00 0.00 C ATOM 899 CG LYS A 62 4.611 5.516 2.507 1.00 0.00 C ATOM 900 CD LYS A 62 5.273 6.074 3.756 1.00 0.00 C ATOM 901 CE LYS A 62 5.227 7.594 3.780 1.00 0.00 C ATOM 902 NZ LYS A 62 6.342 8.195 2.997 1.00 0.00 N ATOM 0 H LYS A 62 4.550 1.576 1.933 1.00 0.00 H new ATOM 0 HA LYS A 62 3.871 3.952 0.470 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.956 3.548 3.029 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.695 3.711 2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.062 5.966 1.623 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.556 5.789 2.501 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.773 5.680 4.641 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.310 5.740 3.800 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.274 7.935 3.375 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.278 7.943 4.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.275 9.232 3.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.252 7.890 3.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.279 7.883 2.007 1.00 0.00 H new ATOM 916 N LEU A 63 5.909 4.493 -0.805 1.00 0.00 N ATOM 917 CA LEU A 63 7.090 4.835 -1.590 1.00 0.00 C ATOM 918 C LEU A 63 7.866 5.976 -0.939 1.00 0.00 C ATOM 919 O LEU A 63 7.374 7.101 -0.847 1.00 0.00 O ATOM 920 CB LEU A 63 6.687 5.224 -3.013 1.00 0.00 C ATOM 921 CG LEU A 63 6.151 4.093 -3.892 1.00 0.00 C ATOM 922 CD1 LEU A 63 5.680 4.636 -5.232 1.00 0.00 C ATOM 923 CD2 LEU A 63 7.215 3.024 -4.092 1.00 0.00 C ATOM 0 H LEU A 63 5.038 4.886 -1.161 1.00 0.00 H new ATOM 0 HA LEU A 63 7.735 3.957 -1.629 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.927 6.003 -2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 63 7.554 5.662 -3.508 1.00 0.00 H new ATOM 0 HG LEU A 63 5.298 3.639 -3.387 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.302 3.817 -5.844 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.886 5.365 -5.070 1.00 0.00 H new ATOM 0 HD13 LEU A 63 6.514 5.116 -5.744 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.817 2.227 -4.720 1.00 0.00 H new ATOM 0 HD22 LEU A 63 8.087 3.465 -4.575 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.505 2.613 -3.125 1.00 0.00 H new ATOM 935 N SER A 64 9.080 5.678 -0.489 1.00 0.00 N ATOM 936 CA SER A 64 9.923 6.678 0.155 1.00 0.00 C ATOM 937 C SER A 64 11.142 6.998 -0.706 1.00 0.00 C ATOM 938 O SER A 64 11.802 6.099 -1.226 1.00 0.00 O ATOM 939 CB SER A 64 10.373 6.186 1.532 1.00 0.00 C ATOM 940 OG SER A 64 9.269 6.047 2.410 1.00 0.00 O ATOM 0 H SER A 64 9.502 4.752 -0.558 1.00 0.00 H new ATOM 0 HA SER A 64 9.336 7.588 0.276 1.00 0.00 H new ATOM 0 HB2 SER A 64 10.884 5.228 1.430 1.00 0.00 H new ATOM 0 HB3 SER A 64 11.092 6.887 1.955 1.00 0.00 H new ATOM 0 HG SER A 64 9.583 5.730 3.283 1.00 0.00 H new ATOM 946 N GLY A 65 11.433 8.287 -0.853 1.00 0.00 N ATOM 947 CA GLY A 65 12.571 8.704 -1.651 1.00 0.00 C ATOM 948 C GLY A 65 12.158 9.481 -2.886 1.00 0.00 C ATOM 949 O GLY A 65 12.081 8.940 -3.989 1.00 0.00 O ATOM 0 H GLY A 65 10.901 9.050 -0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 65 13.232 9.320 -1.042 1.00 0.00 H new ATOM 0 HA3 GLY A 65 13.142 7.825 -1.952 1.00 0.00 H new ATOM 953 N PRO A 66 11.884 10.782 -2.706 1.00 0.00 N ATOM 954 CA PRO A 66 11.472 11.663 -3.804 1.00 0.00 C ATOM 955 C PRO A 66 12.606 11.936 -4.785 1.00 0.00 C ATOM 956 O PRO A 66 12.407 12.579 -5.816 1.00 0.00 O ATOM 957 CB PRO A 66 11.060 12.952 -3.088 1.00 0.00 C ATOM 958 CG PRO A 66 11.830 12.939 -1.813 1.00 0.00 C ATOM 959 CD PRO A 66 11.956 11.493 -1.419 1.00 0.00 C ATOM 0 HA PRO A 66 10.678 11.221 -4.406 1.00 0.00 H new ATOM 0 HB2 PRO A 66 11.299 13.831 -3.686 1.00 0.00 H new ATOM 0 HB3 PRO A 66 9.986 12.976 -2.902 1.00 0.00 H new ATOM 0 HG2 PRO A 66 12.812 13.394 -1.945 1.00 0.00 H new ATOM 0 HG3 PRO A 66 11.315 13.510 -1.041 1.00 0.00 H new ATOM 0 HD2 PRO A 66 12.896 11.297 -0.904 1.00 0.00 H new ATOM 0 HD3 PRO A 66 11.154 11.188 -0.746 1.00 0.00 H new ATOM 967 N SER A 67 13.797 11.445 -4.458 1.00 0.00 N ATOM 968 CA SER A 67 14.965 11.640 -5.309 1.00 0.00 C ATOM 969 C SER A 67 15.769 10.349 -5.432 1.00 0.00 C ATOM 970 O SER A 67 15.697 9.475 -4.568 1.00 0.00 O ATOM 971 CB SER A 67 15.850 12.755 -4.749 1.00 0.00 C ATOM 972 OG SER A 67 16.590 13.385 -5.780 1.00 0.00 O ATOM 0 H SER A 67 13.979 10.909 -3.609 1.00 0.00 H new ATOM 0 HA SER A 67 14.617 11.927 -6.302 1.00 0.00 H new ATOM 0 HB2 SER A 67 15.231 13.493 -4.238 1.00 0.00 H new ATOM 0 HB3 SER A 67 16.533 12.343 -4.006 1.00 0.00 H new ATOM 0 HG SER A 67 17.146 14.095 -5.397 1.00 0.00 H new ATOM 978 N SER A 68 16.535 10.238 -6.512 1.00 0.00 N ATOM 979 CA SER A 68 17.351 9.053 -6.752 1.00 0.00 C ATOM 980 C SER A 68 16.482 7.801 -6.826 1.00 0.00 C ATOM 981 O SER A 68 16.822 6.762 -6.262 1.00 0.00 O ATOM 982 CB SER A 68 18.397 8.896 -5.646 1.00 0.00 C ATOM 983 OG SER A 68 19.314 9.977 -5.655 1.00 0.00 O ATOM 0 H SER A 68 16.608 10.954 -7.235 1.00 0.00 H new ATOM 0 HA SER A 68 17.859 9.179 -7.708 1.00 0.00 H new ATOM 0 HB2 SER A 68 17.901 8.844 -4.677 1.00 0.00 H new ATOM 0 HB3 SER A 68 18.935 7.957 -5.780 1.00 0.00 H new ATOM 0 HG SER A 68 19.971 9.855 -4.938 1.00 0.00 H new ATOM 989 N GLY A 69 15.357 7.910 -7.527 1.00 0.00 N ATOM 990 CA GLY A 69 14.456 6.781 -7.663 1.00 0.00 C ATOM 991 C GLY A 69 13.335 7.049 -8.647 1.00 0.00 C ATOM 992 O GLY A 69 12.743 8.128 -8.644 1.00 0.00 O ATOM 0 H GLY A 69 15.054 8.760 -8.003 1.00 0.00 H new ATOM 0 HA2 GLY A 69 15.020 5.907 -7.989 1.00 0.00 H new ATOM 0 HA3 GLY A 69 14.030 6.540 -6.689 1.00 0.00 H new TER 996 GLY A 69