USER MOD reduce.3.24.130724 H: found=0, std=0, add=608, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 608 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 40 TYR OH : rot -130:sc= 1.21 USER MOD Set 1.2: A 48 THR OG1 : rot 76:sc= 0.783 USER MOD Single : A 3 THR OG1 : rot -18:sc= 0.575 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0101 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -120:sc= -0.17 USER MOD Single : A 21 THR OG1 : rot 55:sc= 0.0586 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0.116 USER MOD Single : A 46 MET CE :methyl -112:sc= 0 (180deg=-2.1) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 20:sc= 0.732 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 ASN : amide:sc= -0.156 X(o=-0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 14.061 -8.922 -1.570 1.00 1.52 N ATOM 31 CA THR A 3 12.747 -9.402 -1.304 1.00 1.28 C ATOM 32 C THR A 3 11.739 -8.275 -1.522 1.00 1.04 C ATOM 33 O THR A 3 11.691 -7.294 -0.765 1.00 1.23 O ATOM 34 CB THR A 3 12.704 -9.936 0.143 1.00 1.66 C ATOM 35 OG1 THR A 3 13.552 -9.115 0.990 1.00 2.10 O ATOM 36 CG2 THR A 3 13.180 -11.378 0.198 1.00 2.36 C ATOM 0 HA THR A 3 12.485 -10.214 -1.982 1.00 1.28 H new ATOM 0 HB THR A 3 11.674 -9.894 0.498 1.00 1.66 H new ATOM 0 HG1 THR A 3 14.177 -8.606 0.432 1.00 2.10 H new ATOM 0 HG21 THR A 3 13.142 -11.735 1.227 1.00 2.36 H new ATOM 0 HG22 THR A 3 12.535 -11.998 -0.425 1.00 2.36 H new ATOM 0 HG23 THR A 3 14.205 -11.437 -0.169 1.00 2.36 H new ATOM 44 N LEU A 4 11.009 -8.376 -2.606 1.00 0.77 N ATOM 45 CA LEU A 4 10.017 -7.395 -2.964 1.00 0.59 C ATOM 46 C LEU A 4 8.662 -8.006 -2.702 1.00 0.58 C ATOM 47 O LEU A 4 8.419 -9.146 -3.117 1.00 0.79 O ATOM 48 CB LEU A 4 10.127 -7.046 -4.461 1.00 0.63 C ATOM 49 CG LEU A 4 11.506 -6.603 -4.980 1.00 0.70 C ATOM 50 CD1 LEU A 4 11.456 -6.367 -6.481 1.00 0.86 C ATOM 51 CD2 LEU A 4 11.985 -5.350 -4.271 1.00 0.64 C ATOM 0 H LEU A 4 11.088 -9.147 -3.269 1.00 0.77 H new ATOM 0 HA LEU A 4 10.163 -6.485 -2.382 1.00 0.59 H new ATOM 0 HB2 LEU A 4 9.814 -7.918 -5.035 1.00 0.63 H new ATOM 0 HB3 LEU A 4 9.414 -6.250 -4.676 1.00 0.63 H new ATOM 0 HG LEU A 4 12.215 -7.404 -4.769 1.00 0.70 H new ATOM 0 HD11 LEU A 4 12.439 -6.054 -6.833 1.00 0.86 H new ATOM 0 HD12 LEU A 4 11.167 -7.289 -6.985 1.00 0.86 H new ATOM 0 HD13 LEU A 4 10.726 -5.588 -6.703 1.00 0.86 H new ATOM 0 HD21 LEU A 4 12.962 -5.063 -4.660 1.00 0.64 H new ATOM 0 HD22 LEU A 4 11.274 -4.541 -4.441 1.00 0.64 H new ATOM 0 HD23 LEU A 4 12.063 -5.545 -3.201 1.00 0.64 H new ATOM 63 N LEU A 5 7.802 -7.290 -2.008 1.00 0.53 N ATOM 64 CA LEU A 5 6.484 -7.800 -1.722 1.00 0.58 C ATOM 65 C LEU A 5 5.627 -7.890 -2.971 1.00 0.47 C ATOM 66 O LEU A 5 5.635 -6.986 -3.823 1.00 0.54 O ATOM 67 CB LEU A 5 5.784 -7.073 -0.531 1.00 0.85 C ATOM 68 CG LEU A 5 5.667 -5.524 -0.523 1.00 0.59 C ATOM 69 CD1 LEU A 5 4.743 -5.000 -1.604 1.00 0.85 C ATOM 70 CD2 LEU A 5 5.176 -5.063 0.832 1.00 1.27 C ATOM 0 H LEU A 5 7.993 -6.360 -1.635 1.00 0.53 H new ATOM 0 HA LEU A 5 6.618 -8.824 -1.374 1.00 0.58 H new ATOM 0 HB2 LEU A 5 4.773 -7.474 -0.456 1.00 0.85 H new ATOM 0 HB3 LEU A 5 6.310 -7.362 0.379 1.00 0.85 H new ATOM 0 HG LEU A 5 6.660 -5.123 -0.728 1.00 0.59 H new ATOM 0 HD11 LEU A 5 4.700 -3.912 -1.550 1.00 0.85 H new ATOM 0 HD12 LEU A 5 5.120 -5.300 -2.582 1.00 0.85 H new ATOM 0 HD13 LEU A 5 3.744 -5.410 -1.459 1.00 0.85 H new ATOM 0 HD21 LEU A 5 5.094 -3.976 0.839 1.00 1.27 H new ATOM 0 HD22 LEU A 5 4.199 -5.502 1.034 1.00 1.27 H new ATOM 0 HD23 LEU A 5 5.881 -5.378 1.601 1.00 1.27 H new ATOM 82 N THR A 6 4.952 -8.989 -3.094 1.00 0.43 N ATOM 83 CA THR A 6 4.126 -9.269 -4.218 1.00 0.48 C ATOM 84 C THR A 6 2.652 -8.916 -3.917 1.00 0.49 C ATOM 85 O THR A 6 2.363 -8.322 -2.861 1.00 0.52 O ATOM 86 CB THR A 6 4.289 -10.742 -4.603 1.00 0.58 C ATOM 87 OG1 THR A 6 4.024 -11.566 -3.449 1.00 0.64 O ATOM 88 CG2 THR A 6 5.699 -11.021 -5.110 1.00 0.76 C ATOM 0 H THR A 6 4.963 -9.733 -2.396 1.00 0.43 H new ATOM 0 HA THR A 6 4.433 -8.651 -5.062 1.00 0.48 H new ATOM 0 HB THR A 6 3.584 -10.973 -5.401 1.00 0.58 H new ATOM 0 HG1 THR A 6 4.125 -12.510 -3.691 1.00 0.64 H new ATOM 0 HG21 THR A 6 5.788 -12.074 -5.377 1.00 0.76 H new ATOM 0 HG22 THR A 6 5.898 -10.406 -5.988 1.00 0.76 H new ATOM 0 HG23 THR A 6 6.420 -10.782 -4.329 1.00 0.76 H new ATOM 96 N THR A 7 1.724 -9.312 -4.801 1.00 0.56 N ATOM 97 CA THR A 7 0.303 -8.990 -4.651 1.00 0.62 C ATOM 98 C THR A 7 -0.267 -9.540 -3.347 1.00 0.64 C ATOM 99 O THR A 7 -0.970 -8.840 -2.617 1.00 0.73 O ATOM 100 CB THR A 7 -0.526 -9.537 -5.844 1.00 0.74 C ATOM 101 OG1 THR A 7 -0.298 -10.951 -6.017 1.00 1.34 O ATOM 102 CG2 THR A 7 -0.178 -8.801 -7.122 1.00 1.19 C ATOM 0 H THR A 7 1.939 -9.861 -5.634 1.00 0.56 H new ATOM 0 HA THR A 7 0.230 -7.903 -4.632 1.00 0.62 H new ATOM 0 HB THR A 7 -1.581 -9.375 -5.621 1.00 0.74 H new ATOM 0 HG1 THR A 7 -0.830 -11.278 -6.772 1.00 1.34 H new ATOM 0 HG21 THR A 7 -0.771 -9.201 -7.945 1.00 1.19 H new ATOM 0 HG22 THR A 7 -0.394 -7.740 -7.001 1.00 1.19 H new ATOM 0 HG23 THR A 7 0.882 -8.933 -7.341 1.00 1.19 H new ATOM 110 N ASP A 8 0.060 -10.785 -3.056 1.00 0.65 N ATOM 111 CA ASP A 8 -0.447 -11.468 -1.880 1.00 0.71 C ATOM 112 C ASP A 8 0.038 -10.813 -0.614 1.00 0.65 C ATOM 113 O ASP A 8 -0.733 -10.630 0.329 1.00 0.69 O ATOM 114 CB ASP A 8 -0.086 -12.962 -1.880 1.00 0.86 C ATOM 115 CG ASP A 8 -0.760 -13.739 -2.989 1.00 1.61 C ATOM 116 OD1 ASP A 8 -1.995 -13.947 -2.943 1.00 1.74 O ATOM 117 OD2 ASP A 8 -0.079 -14.132 -3.947 1.00 2.44 O ATOM 0 H ASP A 8 0.685 -11.352 -3.629 1.00 0.65 H new ATOM 0 HA ASP A 8 -1.533 -11.388 -1.917 1.00 0.71 H new ATOM 0 HB2 ASP A 8 0.995 -13.068 -1.976 1.00 0.86 H new ATOM 0 HB3 ASP A 8 -0.365 -13.396 -0.920 1.00 0.86 H new ATOM 122 N ASP A 9 1.297 -10.402 -0.604 1.00 0.60 N ATOM 123 CA ASP A 9 1.862 -9.780 0.588 1.00 0.61 C ATOM 124 C ASP A 9 1.287 -8.403 0.765 1.00 0.56 C ATOM 125 O ASP A 9 0.921 -8.024 1.867 1.00 0.62 O ATOM 126 CB ASP A 9 3.380 -9.683 0.540 1.00 0.64 C ATOM 127 CG ASP A 9 3.958 -9.360 1.907 1.00 1.13 C ATOM 128 OD1 ASP A 9 4.193 -10.262 2.713 1.00 1.32 O ATOM 129 OD2 ASP A 9 4.179 -8.158 2.201 1.00 2.06 O ATOM 0 H ASP A 9 1.939 -10.485 -1.392 1.00 0.60 H new ATOM 0 HA ASP A 9 1.600 -10.419 1.431 1.00 0.61 H new ATOM 0 HB2 ASP A 9 3.795 -10.625 0.181 1.00 0.64 H new ATOM 0 HB3 ASP A 9 3.675 -8.913 -0.173 1.00 0.64 H new ATOM 134 N LEU A 10 1.171 -7.672 -0.348 1.00 0.52 N ATOM 135 CA LEU A 10 0.604 -6.329 -0.338 1.00 0.51 C ATOM 136 C LEU A 10 -0.831 -6.370 0.164 1.00 0.52 C ATOM 137 O LEU A 10 -1.257 -5.496 0.906 1.00 0.58 O ATOM 138 CB LEU A 10 0.644 -5.702 -1.736 1.00 0.50 C ATOM 139 CG LEU A 10 0.125 -4.264 -1.827 1.00 0.51 C ATOM 140 CD1 LEU A 10 1.003 -3.321 -1.022 1.00 0.60 C ATOM 141 CD2 LEU A 10 0.027 -3.813 -3.271 1.00 0.56 C ATOM 0 H LEU A 10 1.465 -7.994 -1.270 1.00 0.52 H new ATOM 0 HA LEU A 10 1.206 -5.715 0.332 1.00 0.51 H new ATOM 0 HB2 LEU A 10 1.673 -5.722 -2.095 1.00 0.50 H new ATOM 0 HB3 LEU A 10 0.058 -6.325 -2.412 1.00 0.50 H new ATOM 0 HG LEU A 10 -0.877 -4.240 -1.400 1.00 0.51 H new ATOM 0 HD11 LEU A 10 0.615 -2.306 -1.102 1.00 0.60 H new ATOM 0 HD12 LEU A 10 1.004 -3.628 0.024 1.00 0.60 H new ATOM 0 HD13 LEU A 10 2.021 -3.352 -1.410 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -0.344 -2.789 -3.308 1.00 0.56 H new ATOM 0 HD22 LEU A 10 1.013 -3.859 -3.734 1.00 0.56 H new ATOM 0 HD23 LEU A 10 -0.658 -4.467 -3.811 1.00 0.56 H new ATOM 153 N ARG A 11 -1.560 -7.400 -0.238 1.00 0.51 N ATOM 154 CA ARG A 11 -2.923 -7.603 0.214 1.00 0.54 C ATOM 155 C ARG A 11 -2.945 -7.736 1.729 1.00 0.53 C ATOM 156 O ARG A 11 -3.671 -7.015 2.399 1.00 0.57 O ATOM 157 CB ARG A 11 -3.515 -8.852 -0.429 1.00 0.60 C ATOM 158 CG ARG A 11 -4.963 -9.135 -0.051 1.00 0.82 C ATOM 159 CD ARG A 11 -5.453 -10.403 -0.720 1.00 0.98 C ATOM 160 NE ARG A 11 -5.349 -10.315 -2.185 1.00 1.50 N ATOM 161 CZ ARG A 11 -4.595 -11.114 -2.955 1.00 2.13 C ATOM 162 NH1 ARG A 11 -3.948 -12.144 -2.407 1.00 2.32 N ATOM 163 NH2 ARG A 11 -4.523 -10.895 -4.273 1.00 3.08 N ATOM 0 H ARG A 11 -1.223 -8.114 -0.884 1.00 0.51 H new ATOM 0 HA ARG A 11 -3.525 -6.743 -0.080 1.00 0.54 H new ATOM 0 HB2 ARG A 11 -3.449 -8.753 -1.512 1.00 0.60 H new ATOM 0 HB3 ARG A 11 -2.906 -9.712 -0.150 1.00 0.60 H new ATOM 0 HG2 ARG A 11 -5.049 -9.232 1.031 1.00 0.82 H new ATOM 0 HG3 ARG A 11 -5.592 -8.295 -0.347 1.00 0.82 H new ATOM 0 HD2 ARG A 11 -4.870 -11.252 -0.363 1.00 0.98 H new ATOM 0 HD3 ARG A 11 -6.490 -10.587 -0.438 1.00 0.98 H new ATOM 0 HE ARG A 11 -5.893 -9.589 -2.652 1.00 1.50 H new ATOM 0 HH11 ARG A 11 -4.028 -12.322 -1.406 1.00 2.32 H new ATOM 0 HH12 ARG A 11 -3.374 -12.754 -2.989 1.00 2.32 H new ATOM 0 HH21 ARG A 11 -5.041 -10.122 -4.691 1.00 3.08 H new ATOM 0 HH22 ARG A 11 -3.950 -11.501 -4.860 1.00 3.08 H new ATOM 177 N ARG A 12 -2.098 -8.623 2.257 1.00 0.54 N ATOM 178 CA ARG A 12 -2.007 -8.846 3.712 1.00 0.59 C ATOM 179 C ARG A 12 -1.636 -7.540 4.407 1.00 0.61 C ATOM 180 O ARG A 12 -2.230 -7.163 5.417 1.00 0.66 O ATOM 181 CB ARG A 12 -0.930 -9.882 4.051 1.00 0.72 C ATOM 182 CG ARG A 12 -1.065 -11.232 3.378 1.00 0.94 C ATOM 183 CD ARG A 12 0.083 -12.119 3.803 1.00 1.09 C ATOM 184 NE ARG A 12 0.203 -13.362 3.032 1.00 1.71 N ATOM 185 CZ ARG A 12 1.307 -14.126 3.011 1.00 2.06 C ATOM 186 NH1 ARG A 12 2.390 -13.731 3.680 1.00 1.90 N ATOM 187 NH2 ARG A 12 1.336 -15.262 2.307 1.00 3.10 N ATOM 0 H ARG A 12 -1.464 -9.200 1.704 1.00 0.54 H new ATOM 0 HA ARG A 12 -2.977 -9.209 4.052 1.00 0.59 H new ATOM 0 HB2 ARG A 12 0.042 -9.464 3.789 1.00 0.72 H new ATOM 0 HB3 ARG A 12 -0.930 -10.036 5.130 1.00 0.72 H new ATOM 0 HG2 ARG A 12 -2.015 -11.693 3.649 1.00 0.94 H new ATOM 0 HG3 ARG A 12 -1.066 -11.113 2.295 1.00 0.94 H new ATOM 0 HD2 ARG A 12 1.013 -11.558 3.713 1.00 1.09 H new ATOM 0 HD3 ARG A 12 -0.037 -12.369 4.857 1.00 1.09 H new ATOM 0 HE ARG A 12 -0.600 -13.663 2.479 1.00 1.71 H new ATOM 0 HH11 ARG A 12 2.376 -12.855 4.202 1.00 1.90 H new ATOM 0 HH12 ARG A 12 3.233 -14.305 3.670 1.00 1.90 H new ATOM 0 HH21 ARG A 12 0.514 -15.556 1.779 1.00 3.10 H new ATOM 0 HH22 ARG A 12 2.180 -15.835 2.298 1.00 3.10 H new ATOM 201 N ALA A 13 -0.673 -6.847 3.814 1.00 0.66 N ATOM 202 CA ALA A 13 -0.153 -5.586 4.317 1.00 0.77 C ATOM 203 C ALA A 13 -1.227 -4.515 4.368 1.00 0.66 C ATOM 204 O ALA A 13 -1.319 -3.756 5.328 1.00 0.70 O ATOM 205 CB ALA A 13 0.993 -5.120 3.449 1.00 0.95 C ATOM 0 H ALA A 13 -0.223 -7.154 2.952 1.00 0.66 H new ATOM 0 HA ALA A 13 0.199 -5.754 5.335 1.00 0.77 H new ATOM 0 HB1 ALA A 13 1.378 -4.175 3.831 1.00 0.95 H new ATOM 0 HB2 ALA A 13 1.787 -5.867 3.462 1.00 0.95 H new ATOM 0 HB3 ALA A 13 0.642 -4.982 2.426 1.00 0.95 H new ATOM 211 N LEU A 14 -2.047 -4.465 3.348 1.00 0.58 N ATOM 212 CA LEU A 14 -3.102 -3.488 3.286 1.00 0.57 C ATOM 213 C LEU A 14 -4.189 -3.846 4.304 1.00 0.56 C ATOM 214 O LEU A 14 -4.834 -2.970 4.880 1.00 0.77 O ATOM 215 CB LEU A 14 -3.673 -3.399 1.868 1.00 0.59 C ATOM 216 CG LEU A 14 -4.571 -2.195 1.579 1.00 0.69 C ATOM 217 CD1 LEU A 14 -3.793 -0.899 1.756 1.00 1.09 C ATOM 218 CD2 LEU A 14 -5.129 -2.277 0.177 1.00 1.40 C ATOM 0 H LEU A 14 -2.003 -5.094 2.546 1.00 0.58 H new ATOM 0 HA LEU A 14 -2.700 -2.506 3.537 1.00 0.57 H new ATOM 0 HB2 LEU A 14 -2.841 -3.384 1.164 1.00 0.59 H new ATOM 0 HB3 LEU A 14 -4.242 -4.307 1.670 1.00 0.59 H new ATOM 0 HG LEU A 14 -5.400 -2.207 2.287 1.00 0.69 H new ATOM 0 HD11 LEU A 14 -4.446 -0.051 1.547 1.00 1.09 H new ATOM 0 HD12 LEU A 14 -3.427 -0.831 2.781 1.00 1.09 H new ATOM 0 HD13 LEU A 14 -2.948 -0.885 1.068 1.00 1.09 H new ATOM 0 HD21 LEU A 14 -5.766 -1.413 -0.012 1.00 1.40 H new ATOM 0 HD22 LEU A 14 -4.309 -2.288 -0.541 1.00 1.40 H new ATOM 0 HD23 LEU A 14 -5.715 -3.190 0.072 1.00 1.40 H new ATOM 230 N VAL A 15 -4.352 -5.138 4.562 1.00 0.46 N ATOM 231 CA VAL A 15 -5.303 -5.596 5.560 1.00 0.49 C ATOM 232 C VAL A 15 -4.769 -5.311 6.984 1.00 0.52 C ATOM 233 O VAL A 15 -5.545 -5.158 7.923 1.00 0.66 O ATOM 234 CB VAL A 15 -5.695 -7.107 5.396 1.00 0.55 C ATOM 235 CG1 VAL A 15 -6.717 -7.540 6.438 1.00 0.67 C ATOM 236 CG2 VAL A 15 -6.253 -7.374 4.013 1.00 0.59 C ATOM 0 H VAL A 15 -3.838 -5.884 4.093 1.00 0.46 H new ATOM 0 HA VAL A 15 -6.221 -5.029 5.402 1.00 0.49 H new ATOM 0 HB VAL A 15 -4.783 -7.687 5.539 1.00 0.55 H new ATOM 0 HG11 VAL A 15 -6.963 -8.592 6.291 1.00 0.67 H new ATOM 0 HG12 VAL A 15 -6.301 -7.400 7.436 1.00 0.67 H new ATOM 0 HG13 VAL A 15 -7.620 -6.938 6.334 1.00 0.67 H new ATOM 0 HG21 VAL A 15 -6.517 -8.428 3.924 1.00 0.59 H new ATOM 0 HG22 VAL A 15 -7.142 -6.763 3.855 1.00 0.59 H new ATOM 0 HG23 VAL A 15 -5.502 -7.124 3.263 1.00 0.59 H new ATOM 246 N GLU A 16 -3.440 -5.135 7.111 1.00 0.48 N ATOM 247 CA GLU A 16 -2.804 -4.815 8.405 1.00 0.54 C ATOM 248 C GLU A 16 -3.348 -3.512 8.980 1.00 0.51 C ATOM 249 O GLU A 16 -3.369 -3.317 10.199 1.00 0.63 O ATOM 250 CB GLU A 16 -1.264 -4.719 8.300 1.00 0.64 C ATOM 251 CG GLU A 16 -0.543 -6.035 8.031 1.00 0.83 C ATOM 252 CD GLU A 16 0.975 -5.873 7.967 1.00 1.12 C ATOM 253 OE1 GLU A 16 1.580 -5.432 8.975 1.00 1.14 O ATOM 254 OE2 GLU A 16 1.582 -6.198 6.922 1.00 1.94 O ATOM 0 H GLU A 16 -2.785 -5.209 6.333 1.00 0.48 H new ATOM 0 HA GLU A 16 -3.050 -5.640 9.073 1.00 0.54 H new ATOM 0 HB2 GLU A 16 -1.014 -4.018 7.503 1.00 0.64 H new ATOM 0 HB3 GLU A 16 -0.879 -4.297 9.228 1.00 0.64 H new ATOM 0 HG2 GLU A 16 -0.795 -6.750 8.814 1.00 0.83 H new ATOM 0 HG3 GLU A 16 -0.900 -6.454 7.090 1.00 0.83 H new ATOM 261 N SER A 17 -3.753 -2.616 8.109 1.00 0.49 N ATOM 262 CA SER A 17 -4.322 -1.371 8.532 1.00 0.58 C ATOM 263 C SER A 17 -5.852 -1.382 8.371 1.00 0.66 C ATOM 264 O SER A 17 -6.550 -0.541 8.932 1.00 0.98 O ATOM 265 CB SER A 17 -3.695 -0.214 7.756 1.00 0.62 C ATOM 266 OG SER A 17 -4.145 1.033 8.244 1.00 1.38 O ATOM 0 H SER A 17 -3.695 -2.734 7.098 1.00 0.49 H new ATOM 0 HA SER A 17 -4.104 -1.232 9.591 1.00 0.58 H new ATOM 0 HB2 SER A 17 -2.609 -0.267 7.833 1.00 0.62 H new ATOM 0 HB3 SER A 17 -3.944 -0.305 6.699 1.00 0.62 H new ATOM 0 HG SER A 17 -4.597 1.522 7.525 1.00 1.38 H new ATOM 272 N ALA A 18 -6.364 -2.350 7.642 1.00 0.65 N ATOM 273 CA ALA A 18 -7.790 -2.414 7.373 1.00 0.88 C ATOM 274 C ALA A 18 -8.535 -3.100 8.494 1.00 0.85 C ATOM 275 O ALA A 18 -9.701 -2.810 8.738 1.00 1.04 O ATOM 276 CB ALA A 18 -8.058 -3.129 6.061 1.00 1.13 C ATOM 0 H ALA A 18 -5.818 -3.104 7.224 1.00 0.65 H new ATOM 0 HA ALA A 18 -8.153 -1.389 7.300 1.00 0.88 H new ATOM 0 HB1 ALA A 18 -9.132 -3.166 5.879 1.00 1.13 H new ATOM 0 HB2 ALA A 18 -7.570 -2.592 5.248 1.00 1.13 H new ATOM 0 HB3 ALA A 18 -7.664 -4.144 6.113 1.00 1.13 H new ATOM 282 N GLY A 19 -7.865 -4.006 9.168 1.00 0.79 N ATOM 283 CA GLY A 19 -8.502 -4.755 10.211 1.00 0.97 C ATOM 284 C GLY A 19 -9.288 -5.877 9.603 1.00 1.18 C ATOM 285 O GLY A 19 -8.703 -6.866 9.147 1.00 1.57 O ATOM 0 H GLY A 19 -6.884 -4.237 9.009 1.00 0.79 H new ATOM 0 HA2 GLY A 19 -7.755 -5.150 10.900 1.00 0.97 H new ATOM 0 HA3 GLY A 19 -9.159 -4.107 10.791 1.00 0.97 H new ATOM 289 N GLU A 20 -10.581 -5.708 9.538 1.00 1.43 N ATOM 290 CA GLU A 20 -11.444 -6.674 8.917 1.00 1.75 C ATOM 291 C GLU A 20 -11.798 -6.204 7.530 1.00 1.79 C ATOM 292 O GLU A 20 -12.105 -5.030 7.329 1.00 2.30 O ATOM 293 CB GLU A 20 -12.739 -6.908 9.719 1.00 2.40 C ATOM 294 CG GLU A 20 -12.593 -7.713 11.007 1.00 3.14 C ATOM 295 CD GLU A 20 -11.774 -7.043 12.080 1.00 3.62 C ATOM 296 OE1 GLU A 20 -12.327 -6.230 12.839 1.00 4.15 O ATOM 297 OE2 GLU A 20 -10.549 -7.284 12.153 1.00 3.97 O ATOM 0 H GLU A 20 -11.066 -4.894 9.915 1.00 1.43 H new ATOM 0 HA GLU A 20 -10.905 -7.620 8.880 1.00 1.75 H new ATOM 0 HB2 GLU A 20 -13.169 -5.938 9.967 1.00 2.40 H new ATOM 0 HB3 GLU A 20 -13.455 -7.418 9.074 1.00 2.40 H new ATOM 0 HG2 GLU A 20 -13.587 -7.921 11.404 1.00 3.14 H new ATOM 0 HG3 GLU A 20 -12.138 -8.674 10.769 1.00 3.14 H new ATOM 304 N THR A 21 -11.740 -7.083 6.577 1.00 1.91 N ATOM 305 CA THR A 21 -12.123 -6.739 5.241 1.00 2.43 C ATOM 306 C THR A 21 -13.530 -7.261 4.944 1.00 2.45 C ATOM 307 O THR A 21 -13.715 -8.262 4.248 1.00 3.06 O ATOM 308 CB THR A 21 -11.091 -7.241 4.201 1.00 3.22 C ATOM 309 OG1 THR A 21 -10.797 -8.636 4.399 1.00 3.77 O ATOM 310 CG2 THR A 21 -9.805 -6.434 4.291 1.00 3.83 C ATOM 0 H THR A 21 -11.430 -8.047 6.700 1.00 1.91 H new ATOM 0 HA THR A 21 -12.140 -5.652 5.160 1.00 2.43 H new ATOM 0 HB THR A 21 -11.528 -7.110 3.211 1.00 3.22 H new ATOM 0 HG1 THR A 21 -11.631 -9.150 4.392 1.00 3.77 H new ATOM 0 HG21 THR A 21 -9.092 -6.802 3.553 1.00 3.83 H new ATOM 0 HG22 THR A 21 -10.020 -5.383 4.096 1.00 3.83 H new ATOM 0 HG23 THR A 21 -9.379 -6.538 5.289 1.00 3.83 H new ATOM 318 N ASP A 22 -14.513 -6.624 5.546 1.00 2.17 N ATOM 319 CA ASP A 22 -15.897 -7.039 5.395 1.00 2.48 C ATOM 320 C ASP A 22 -16.451 -6.507 4.090 1.00 2.10 C ATOM 321 O ASP A 22 -17.190 -7.203 3.392 1.00 2.55 O ATOM 322 CB ASP A 22 -16.786 -6.603 6.590 1.00 3.04 C ATOM 323 CG ASP A 22 -17.070 -5.110 6.664 1.00 3.67 C ATOM 324 OD1 ASP A 22 -16.253 -4.351 7.222 1.00 4.25 O ATOM 325 OD2 ASP A 22 -18.134 -4.672 6.188 1.00 3.96 O ATOM 0 H ASP A 22 -14.380 -5.812 6.148 1.00 2.17 H new ATOM 0 HA ASP A 22 -15.914 -8.129 5.381 1.00 2.48 H new ATOM 0 HB2 ASP A 22 -17.735 -7.136 6.532 1.00 3.04 H new ATOM 0 HB3 ASP A 22 -16.302 -6.913 7.516 1.00 3.04 H new ATOM 330 N GLY A 23 -16.044 -5.315 3.732 1.00 1.96 N ATOM 331 CA GLY A 23 -16.492 -4.711 2.501 1.00 2.00 C ATOM 332 C GLY A 23 -15.319 -4.294 1.667 1.00 1.94 C ATOM 333 O GLY A 23 -15.318 -3.234 1.051 1.00 2.20 O ATOM 0 H GLY A 23 -15.401 -4.741 4.277 1.00 1.96 H new ATOM 0 HA2 GLY A 23 -17.109 -5.417 1.945 1.00 2.00 H new ATOM 0 HA3 GLY A 23 -17.117 -3.845 2.720 1.00 2.00 H new ATOM 337 N THR A 24 -14.329 -5.139 1.625 1.00 1.83 N ATOM 338 CA THR A 24 -13.112 -4.829 0.945 1.00 1.80 C ATOM 339 C THR A 24 -12.716 -6.005 0.046 1.00 1.84 C ATOM 340 O THR A 24 -12.019 -6.930 0.499 1.00 1.90 O ATOM 341 CB THR A 24 -11.986 -4.599 1.980 1.00 1.83 C ATOM 342 OG1 THR A 24 -12.474 -3.795 3.066 1.00 1.96 O ATOM 343 CG2 THR A 24 -10.792 -3.899 1.343 1.00 1.85 C ATOM 0 H THR A 24 -14.346 -6.061 2.062 1.00 1.83 H new ATOM 0 HA THR A 24 -13.256 -3.931 0.345 1.00 1.80 H new ATOM 0 HB THR A 24 -11.668 -5.573 2.351 1.00 1.83 H new ATOM 0 HG1 THR A 24 -11.756 -3.655 3.718 1.00 1.96 H new ATOM 0 HG21 THR A 24 -10.015 -3.750 2.093 1.00 1.85 H new ATOM 0 HG22 THR A 24 -10.400 -4.513 0.532 1.00 1.85 H new ATOM 0 HG23 THR A 24 -11.105 -2.933 0.948 1.00 1.85 H new ATOM 351 N ASP A 25 -13.245 -6.038 -1.172 1.00 1.96 N ATOM 352 CA ASP A 25 -12.842 -7.072 -2.130 1.00 2.09 C ATOM 353 C ASP A 25 -11.452 -6.773 -2.594 1.00 1.62 C ATOM 354 O ASP A 25 -11.241 -5.958 -3.486 1.00 1.86 O ATOM 355 CB ASP A 25 -13.779 -7.197 -3.340 1.00 2.69 C ATOM 356 CG ASP A 25 -15.090 -7.851 -3.033 1.00 3.10 C ATOM 357 OD1 ASP A 25 -15.187 -9.079 -3.109 1.00 3.40 O ATOM 358 OD2 ASP A 25 -16.063 -7.140 -2.668 1.00 3.55 O ATOM 0 H ASP A 25 -13.940 -5.377 -1.519 1.00 1.96 H new ATOM 0 HA ASP A 25 -12.893 -8.030 -1.613 1.00 2.09 H new ATOM 0 HB2 ASP A 25 -13.967 -6.202 -3.744 1.00 2.69 H new ATOM 0 HB3 ASP A 25 -13.274 -7.768 -4.119 1.00 2.69 H new ATOM 363 N LEU A 26 -10.516 -7.376 -1.928 1.00 1.28 N ATOM 364 CA LEU A 26 -9.113 -7.133 -2.155 1.00 0.95 C ATOM 365 C LEU A 26 -8.442 -8.451 -2.521 1.00 1.02 C ATOM 366 O LEU A 26 -7.240 -8.519 -2.764 1.00 1.36 O ATOM 367 CB LEU A 26 -8.541 -6.623 -0.832 1.00 1.16 C ATOM 368 CG LEU A 26 -7.139 -6.056 -0.846 1.00 0.73 C ATOM 369 CD1 LEU A 26 -7.119 -4.752 -1.605 1.00 0.86 C ATOM 370 CD2 LEU A 26 -6.652 -5.865 0.568 1.00 1.05 C ATOM 0 H LEU A 26 -10.702 -8.063 -1.198 1.00 1.28 H new ATOM 0 HA LEU A 26 -8.950 -6.414 -2.958 1.00 0.95 H new ATOM 0 HB2 LEU A 26 -9.211 -5.852 -0.452 1.00 1.16 H new ATOM 0 HB3 LEU A 26 -8.563 -7.446 -0.117 1.00 1.16 H new ATOM 0 HG LEU A 26 -6.470 -6.754 -1.349 1.00 0.73 H new ATOM 0 HD11 LEU A 26 -6.106 -4.350 -1.611 1.00 0.86 H new ATOM 0 HD12 LEU A 26 -7.447 -4.923 -2.630 1.00 0.86 H new ATOM 0 HD13 LEU A 26 -7.789 -4.040 -1.123 1.00 0.86 H new ATOM 0 HD21 LEU A 26 -5.642 -5.456 0.553 1.00 1.05 H new ATOM 0 HD22 LEU A 26 -7.315 -5.175 1.091 1.00 1.05 H new ATOM 0 HD23 LEU A 26 -6.647 -6.825 1.084 1.00 1.05 H new ATOM 382 N SER A 27 -9.256 -9.472 -2.615 1.00 1.03 N ATOM 383 CA SER A 27 -8.831 -10.861 -2.757 1.00 1.23 C ATOM 384 C SER A 27 -8.322 -11.245 -4.159 1.00 1.39 C ATOM 385 O SER A 27 -8.030 -12.415 -4.411 1.00 2.16 O ATOM 386 CB SER A 27 -9.999 -11.757 -2.362 1.00 1.77 C ATOM 387 OG SER A 27 -10.562 -11.327 -1.124 1.00 2.39 O ATOM 0 H SER A 27 -10.270 -9.366 -2.595 1.00 1.03 H new ATOM 0 HA SER A 27 -7.971 -10.997 -2.102 1.00 1.23 H new ATOM 0 HB2 SER A 27 -10.761 -11.736 -3.141 1.00 1.77 H new ATOM 0 HB3 SER A 27 -9.660 -12.789 -2.275 1.00 1.77 H new ATOM 0 HG SER A 27 -11.312 -11.911 -0.885 1.00 2.39 H new ATOM 393 N GLY A 28 -8.174 -10.301 -5.034 1.00 1.32 N ATOM 394 CA GLY A 28 -7.763 -10.647 -6.370 1.00 1.62 C ATOM 395 C GLY A 28 -6.997 -9.567 -7.092 1.00 1.42 C ATOM 396 O GLY A 28 -5.867 -9.226 -6.710 1.00 1.77 O ATOM 0 H GLY A 28 -8.325 -9.307 -4.861 1.00 1.32 H new ATOM 0 HA2 GLY A 28 -7.145 -11.544 -6.325 1.00 1.62 H new ATOM 0 HA3 GLY A 28 -8.648 -10.899 -6.954 1.00 1.62 H new ATOM 400 N ASP A 29 -7.629 -9.004 -8.099 1.00 1.39 N ATOM 401 CA ASP A 29 -7.003 -8.055 -9.028 1.00 1.21 C ATOM 402 C ASP A 29 -7.197 -6.632 -8.551 1.00 0.96 C ATOM 403 O ASP A 29 -7.581 -5.738 -9.311 1.00 1.17 O ATOM 404 CB ASP A 29 -7.598 -8.227 -10.436 1.00 1.44 C ATOM 405 CG ASP A 29 -7.344 -9.595 -11.023 1.00 1.84 C ATOM 406 OD1 ASP A 29 -6.280 -9.803 -11.659 1.00 2.28 O ATOM 407 OD2 ASP A 29 -8.203 -10.501 -10.874 1.00 2.30 O ATOM 0 H ASP A 29 -8.610 -9.188 -8.309 1.00 1.39 H new ATOM 0 HA ASP A 29 -5.933 -8.262 -9.065 1.00 1.21 H new ATOM 0 HB2 ASP A 29 -8.673 -8.050 -10.394 1.00 1.44 H new ATOM 0 HB3 ASP A 29 -7.176 -7.470 -11.097 1.00 1.44 H new ATOM 412 N PHE A 30 -6.803 -6.406 -7.326 1.00 0.73 N ATOM 413 CA PHE A 30 -7.015 -5.139 -6.644 1.00 0.56 C ATOM 414 C PHE A 30 -6.053 -4.059 -7.129 1.00 0.46 C ATOM 415 O PHE A 30 -6.169 -2.919 -6.760 1.00 0.43 O ATOM 416 CB PHE A 30 -6.874 -5.326 -5.120 1.00 0.53 C ATOM 417 CG PHE A 30 -5.480 -5.715 -4.639 1.00 0.55 C ATOM 418 CD1 PHE A 30 -5.035 -7.025 -4.755 1.00 0.74 C ATOM 419 CD2 PHE A 30 -4.622 -4.775 -4.092 1.00 0.55 C ATOM 420 CE1 PHE A 30 -3.771 -7.384 -4.334 1.00 0.89 C ATOM 421 CE2 PHE A 30 -3.355 -5.132 -3.670 1.00 0.68 C ATOM 422 CZ PHE A 30 -2.945 -6.413 -3.729 1.00 0.83 C ATOM 0 H PHE A 30 -6.318 -7.101 -6.758 1.00 0.73 H new ATOM 0 HA PHE A 30 -8.026 -4.807 -6.879 1.00 0.56 H new ATOM 0 HB2 PHE A 30 -7.165 -4.398 -4.628 1.00 0.53 H new ATOM 0 HB3 PHE A 30 -7.579 -6.092 -4.797 1.00 0.53 H new ATOM 0 HD1 PHE A 30 -5.687 -7.773 -5.181 1.00 0.74 H new ATOM 0 HD2 PHE A 30 -4.947 -3.750 -3.994 1.00 0.55 H new ATOM 0 HE1 PHE A 30 -3.418 -8.396 -4.466 1.00 0.89 H new ATOM 0 HE2 PHE A 30 -2.686 -4.375 -3.289 1.00 0.68 H new ATOM 0 HZ PHE A 30 -1.988 -6.696 -3.315 1.00 0.83 H new ATOM 432 N LEU A 31 -5.136 -4.422 -7.980 1.00 0.49 N ATOM 433 CA LEU A 31 -4.108 -3.498 -8.433 1.00 0.49 C ATOM 434 C LEU A 31 -4.660 -2.547 -9.476 1.00 0.49 C ATOM 435 O LEU A 31 -4.164 -1.437 -9.639 1.00 0.58 O ATOM 436 CB LEU A 31 -2.909 -4.238 -9.070 1.00 0.59 C ATOM 437 CG LEU A 31 -2.136 -5.280 -8.246 1.00 0.86 C ATOM 438 CD1 LEU A 31 -1.726 -4.742 -6.887 1.00 1.08 C ATOM 439 CD2 LEU A 31 -2.893 -6.596 -8.147 1.00 1.85 C ATOM 0 H LEU A 31 -5.070 -5.357 -8.383 1.00 0.49 H new ATOM 0 HA LEU A 31 -3.777 -2.953 -7.549 1.00 0.49 H new ATOM 0 HB2 LEU A 31 -3.273 -4.737 -9.968 1.00 0.59 H new ATOM 0 HB3 LEU A 31 -2.194 -3.482 -9.394 1.00 0.59 H new ATOM 0 HG LEU A 31 -1.211 -5.492 -8.783 1.00 0.86 H new ATOM 0 HD11 LEU A 31 -1.183 -5.512 -6.340 1.00 1.08 H new ATOM 0 HD12 LEU A 31 -1.085 -3.870 -7.019 1.00 1.08 H new ATOM 0 HD13 LEU A 31 -2.615 -4.457 -6.325 1.00 1.08 H new ATOM 0 HD21 LEU A 31 -2.313 -7.306 -7.557 1.00 1.85 H new ATOM 0 HD22 LEU A 31 -3.857 -6.426 -7.667 1.00 1.85 H new ATOM 0 HD23 LEU A 31 -3.052 -7.000 -9.147 1.00 1.85 H new ATOM 451 N ASP A 32 -5.707 -2.978 -10.140 1.00 0.49 N ATOM 452 CA ASP A 32 -6.214 -2.281 -11.312 1.00 0.67 C ATOM 453 C ASP A 32 -7.355 -1.312 -10.963 1.00 0.57 C ATOM 454 O ASP A 32 -7.847 -0.560 -11.811 1.00 0.74 O ATOM 455 CB ASP A 32 -6.682 -3.331 -12.326 1.00 0.94 C ATOM 456 CG ASP A 32 -6.851 -2.786 -13.712 1.00 1.76 C ATOM 457 OD1 ASP A 32 -5.865 -2.661 -14.443 1.00 2.55 O ATOM 458 OD2 ASP A 32 -8.005 -2.461 -14.088 1.00 2.27 O ATOM 0 H ASP A 32 -6.233 -3.816 -9.890 1.00 0.49 H new ATOM 0 HA ASP A 32 -5.416 -1.672 -11.736 1.00 0.67 H new ATOM 0 HB2 ASP A 32 -5.961 -4.148 -12.350 1.00 0.94 H new ATOM 0 HB3 ASP A 32 -7.630 -3.752 -11.991 1.00 0.94 H new ATOM 463 N LEU A 33 -7.751 -1.306 -9.722 1.00 0.51 N ATOM 464 CA LEU A 33 -8.853 -0.474 -9.296 1.00 0.60 C ATOM 465 C LEU A 33 -8.395 0.700 -8.435 1.00 0.50 C ATOM 466 O LEU A 33 -7.205 0.897 -8.231 1.00 0.60 O ATOM 467 CB LEU A 33 -9.959 -1.329 -8.630 1.00 0.85 C ATOM 468 CG LEU A 33 -9.543 -2.352 -7.545 1.00 0.69 C ATOM 469 CD1 LEU A 33 -9.045 -1.694 -6.270 1.00 1.35 C ATOM 470 CD2 LEU A 33 -10.691 -3.277 -7.240 1.00 1.12 C ATOM 0 H LEU A 33 -7.330 -1.867 -8.982 1.00 0.51 H new ATOM 0 HA LEU A 33 -9.295 -0.019 -10.183 1.00 0.60 H new ATOM 0 HB2 LEU A 33 -10.683 -0.647 -8.184 1.00 0.85 H new ATOM 0 HB3 LEU A 33 -10.478 -1.874 -9.419 1.00 0.85 H new ATOM 0 HG LEU A 33 -8.707 -2.922 -7.951 1.00 0.69 H new ATOM 0 HD11 LEU A 33 -8.769 -2.462 -5.548 1.00 1.35 H new ATOM 0 HD12 LEU A 33 -8.175 -1.077 -6.495 1.00 1.35 H new ATOM 0 HD13 LEU A 33 -9.834 -1.069 -5.851 1.00 1.35 H new ATOM 0 HD21 LEU A 33 -10.388 -3.993 -6.476 1.00 1.12 H new ATOM 0 HD22 LEU A 33 -11.540 -2.697 -6.878 1.00 1.12 H new ATOM 0 HD23 LEU A 33 -10.977 -3.812 -8.145 1.00 1.12 H new ATOM 482 N ARG A 34 -9.334 1.477 -7.960 1.00 0.50 N ATOM 483 CA ARG A 34 -9.053 2.614 -7.115 1.00 0.51 C ATOM 484 C ARG A 34 -9.176 2.178 -5.687 1.00 0.47 C ATOM 485 O ARG A 34 -9.839 1.189 -5.396 1.00 0.58 O ATOM 486 CB ARG A 34 -10.091 3.719 -7.358 1.00 0.67 C ATOM 487 CG ARG A 34 -10.078 4.311 -8.743 1.00 0.85 C ATOM 488 CD ARG A 34 -8.834 5.118 -8.979 1.00 0.93 C ATOM 489 NE ARG A 34 -8.765 6.304 -8.116 1.00 1.72 N ATOM 490 CZ ARG A 34 -7.777 7.191 -8.146 1.00 2.04 C ATOM 491 NH1 ARG A 34 -6.833 7.082 -9.065 1.00 1.66 N ATOM 492 NH2 ARG A 34 -7.760 8.203 -7.286 1.00 3.07 N ATOM 0 H ARG A 34 -10.327 1.339 -8.150 1.00 0.50 H new ATOM 0 HA ARG A 34 -8.054 2.990 -7.335 1.00 0.51 H new ATOM 0 HB2 ARG A 34 -11.084 3.314 -7.162 1.00 0.67 H new ATOM 0 HB3 ARG A 34 -9.924 4.518 -6.636 1.00 0.67 H new ATOM 0 HG2 ARG A 34 -10.142 3.513 -9.483 1.00 0.85 H new ATOM 0 HG3 ARG A 34 -10.956 4.943 -8.879 1.00 0.85 H new ATOM 0 HD2 ARG A 34 -7.959 4.492 -8.803 1.00 0.93 H new ATOM 0 HD3 ARG A 34 -8.798 5.429 -10.023 1.00 0.93 H new ATOM 0 HE ARG A 34 -9.524 6.456 -7.452 1.00 1.72 H new ATOM 0 HH11 ARG A 34 -6.867 6.321 -9.744 1.00 1.66 H new ATOM 0 HH12 ARG A 34 -6.070 7.759 -9.096 1.00 1.66 H new ATOM 0 HH21 ARG A 34 -8.508 8.301 -6.599 1.00 3.07 H new ATOM 0 HH22 ARG A 34 -6.999 8.882 -7.312 1.00 3.07 H new ATOM 506 N PHE A 35 -8.599 2.923 -4.784 1.00 0.42 N ATOM 507 CA PHE A 35 -8.752 2.619 -3.380 1.00 0.42 C ATOM 508 C PHE A 35 -10.194 2.889 -2.981 1.00 0.53 C ATOM 509 O PHE A 35 -10.730 2.278 -2.072 1.00 0.61 O ATOM 510 CB PHE A 35 -7.773 3.414 -2.535 1.00 0.41 C ATOM 511 CG PHE A 35 -6.346 3.066 -2.804 1.00 0.39 C ATOM 512 CD1 PHE A 35 -5.762 1.950 -2.228 1.00 0.43 C ATOM 513 CD2 PHE A 35 -5.585 3.857 -3.644 1.00 0.44 C ATOM 514 CE1 PHE A 35 -4.449 1.636 -2.489 1.00 0.51 C ATOM 515 CE2 PHE A 35 -4.269 3.544 -3.907 1.00 0.51 C ATOM 516 CZ PHE A 35 -3.698 2.411 -3.278 1.00 0.53 C ATOM 0 H PHE A 35 -8.022 3.739 -4.988 1.00 0.42 H new ATOM 0 HA PHE A 35 -8.524 1.568 -3.204 1.00 0.42 H new ATOM 0 HB2 PHE A 35 -7.922 4.477 -2.722 1.00 0.41 H new ATOM 0 HB3 PHE A 35 -7.990 3.242 -1.481 1.00 0.41 H new ATOM 0 HD1 PHE A 35 -6.342 1.322 -1.569 1.00 0.43 H new ATOM 0 HD2 PHE A 35 -6.027 4.731 -4.100 1.00 0.44 H new ATOM 0 HE1 PHE A 35 -4.017 0.749 -2.049 1.00 0.51 H new ATOM 0 HE2 PHE A 35 -3.684 4.152 -4.581 1.00 0.51 H new ATOM 0 HZ PHE A 35 -2.656 2.173 -3.436 1.00 0.53 H new ATOM 526 N GLU A 36 -10.812 3.786 -3.728 1.00 0.64 N ATOM 527 CA GLU A 36 -12.221 4.098 -3.645 1.00 0.83 C ATOM 528 C GLU A 36 -13.069 2.820 -3.777 1.00 0.92 C ATOM 529 O GLU A 36 -14.040 2.635 -3.045 1.00 1.05 O ATOM 530 CB GLU A 36 -12.559 5.059 -4.780 1.00 1.00 C ATOM 531 CG GLU A 36 -14.013 5.435 -4.884 1.00 1.56 C ATOM 532 CD GLU A 36 -14.263 6.377 -6.015 1.00 2.05 C ATOM 533 OE1 GLU A 36 -13.989 7.574 -5.865 1.00 2.77 O ATOM 534 OE2 GLU A 36 -14.704 5.948 -7.080 1.00 2.39 O ATOM 0 H GLU A 36 -10.324 4.336 -4.435 1.00 0.64 H new ATOM 0 HA GLU A 36 -12.441 4.551 -2.678 1.00 0.83 H new ATOM 0 HB2 GLU A 36 -11.972 5.969 -4.652 1.00 1.00 H new ATOM 0 HB3 GLU A 36 -12.248 4.608 -5.722 1.00 1.00 H new ATOM 0 HG2 GLU A 36 -14.612 4.535 -5.022 1.00 1.56 H new ATOM 0 HG3 GLU A 36 -14.337 5.894 -3.950 1.00 1.56 H new ATOM 541 N ASP A 37 -12.661 1.926 -4.682 1.00 0.92 N ATOM 542 CA ASP A 37 -13.390 0.675 -4.941 1.00 1.07 C ATOM 543 C ASP A 37 -13.368 -0.234 -3.725 1.00 1.02 C ATOM 544 O ASP A 37 -14.339 -0.942 -3.440 1.00 1.20 O ATOM 545 CB ASP A 37 -12.814 -0.091 -6.152 1.00 1.17 C ATOM 546 CG ASP A 37 -12.994 0.610 -7.484 1.00 1.39 C ATOM 547 OD1 ASP A 37 -14.096 0.562 -8.049 1.00 1.64 O ATOM 548 OD2 ASP A 37 -12.040 1.255 -7.967 1.00 1.99 O ATOM 0 H ASP A 37 -11.824 2.044 -5.253 1.00 0.92 H new ATOM 0 HA ASP A 37 -14.418 0.959 -5.165 1.00 1.07 H new ATOM 0 HB2 ASP A 37 -11.750 -0.260 -5.986 1.00 1.17 H new ATOM 0 HB3 ASP A 37 -13.288 -1.071 -6.205 1.00 1.17 H new ATOM 553 N ILE A 38 -12.276 -0.195 -2.987 1.00 0.85 N ATOM 554 CA ILE A 38 -12.122 -1.034 -1.805 1.00 0.88 C ATOM 555 C ILE A 38 -12.405 -0.265 -0.527 1.00 0.84 C ATOM 556 O ILE A 38 -12.112 -0.738 0.568 1.00 0.91 O ATOM 557 CB ILE A 38 -10.726 -1.704 -1.719 1.00 0.85 C ATOM 558 CG1 ILE A 38 -9.606 -0.646 -1.739 1.00 0.66 C ATOM 559 CG2 ILE A 38 -10.559 -2.700 -2.844 1.00 0.97 C ATOM 560 CD1 ILE A 38 -8.203 -1.206 -1.665 1.00 0.68 C ATOM 0 H ILE A 38 -11.478 0.409 -3.182 1.00 0.85 H new ATOM 0 HA ILE A 38 -12.863 -1.826 -1.910 1.00 0.88 H new ATOM 0 HB ILE A 38 -10.653 -2.240 -0.773 1.00 0.85 H new ATOM 0 HG12 ILE A 38 -9.699 -0.056 -2.651 1.00 0.66 H new ATOM 0 HG13 ILE A 38 -9.755 0.036 -0.902 1.00 0.66 H new ATOM 0 HG21 ILE A 38 -9.576 -3.165 -2.775 1.00 0.97 H new ATOM 0 HG22 ILE A 38 -11.330 -3.467 -2.768 1.00 0.97 H new ATOM 0 HG23 ILE A 38 -10.651 -2.187 -3.801 1.00 0.97 H new ATOM 0 HD11 ILE A 38 -7.483 -0.388 -1.685 1.00 0.68 H new ATOM 0 HD12 ILE A 38 -8.085 -1.771 -0.740 1.00 0.68 H new ATOM 0 HD13 ILE A 38 -8.028 -1.864 -2.516 1.00 0.68 H new ATOM 572 N GLY A 39 -13.024 0.895 -0.685 1.00 0.81 N ATOM 573 CA GLY A 39 -13.390 1.746 0.445 1.00 0.82 C ATOM 574 C GLY A 39 -12.198 2.167 1.288 1.00 0.71 C ATOM 575 O GLY A 39 -12.289 2.247 2.522 1.00 0.82 O ATOM 0 H GLY A 39 -13.287 1.275 -1.594 1.00 0.81 H new ATOM 0 HA2 GLY A 39 -13.896 2.637 0.072 1.00 0.82 H new ATOM 0 HA3 GLY A 39 -14.103 1.215 1.075 1.00 0.82 H new ATOM 579 N TYR A 40 -11.100 2.435 0.634 1.00 0.56 N ATOM 580 CA TYR A 40 -9.877 2.781 1.292 1.00 0.48 C ATOM 581 C TYR A 40 -9.516 4.212 0.964 1.00 0.43 C ATOM 582 O TYR A 40 -9.605 4.634 -0.191 1.00 0.50 O ATOM 583 CB TYR A 40 -8.766 1.854 0.809 1.00 0.51 C ATOM 584 CG TYR A 40 -7.965 1.244 1.914 1.00 0.52 C ATOM 585 CD1 TYR A 40 -6.913 1.922 2.497 1.00 0.60 C ATOM 586 CD2 TYR A 40 -8.275 -0.018 2.381 1.00 0.67 C ATOM 587 CE1 TYR A 40 -6.189 1.360 3.526 1.00 0.79 C ATOM 588 CE2 TYR A 40 -7.560 -0.594 3.402 1.00 0.83 C ATOM 589 CZ TYR A 40 -6.515 0.104 3.978 1.00 0.88 C ATOM 590 OH TYR A 40 -5.800 -0.449 5.015 1.00 1.13 O ATOM 0 H TYR A 40 -11.033 2.418 -0.384 1.00 0.56 H new ATOM 0 HA TYR A 40 -9.999 2.676 2.370 1.00 0.48 H new ATOM 0 HB2 TYR A 40 -9.206 1.057 0.209 1.00 0.51 H new ATOM 0 HB3 TYR A 40 -8.098 2.414 0.155 1.00 0.51 H new ATOM 0 HD1 TYR A 40 -6.654 2.908 2.141 1.00 0.60 H new ATOM 0 HD2 TYR A 40 -9.095 -0.562 1.935 1.00 0.67 H new ATOM 0 HE1 TYR A 40 -5.370 1.903 3.974 1.00 0.79 H new ATOM 0 HE2 TYR A 40 -7.812 -1.584 3.752 1.00 0.83 H new ATOM 0 HH TYR A 40 -5.511 -1.352 4.768 1.00 1.13 H new ATOM 600 N ASP A 41 -9.131 4.956 1.957 1.00 0.49 N ATOM 601 CA ASP A 41 -8.728 6.329 1.760 1.00 0.54 C ATOM 602 C ASP A 41 -7.247 6.527 1.935 1.00 0.52 C ATOM 603 O ASP A 41 -6.543 5.684 2.508 1.00 0.88 O ATOM 604 CB ASP A 41 -9.505 7.320 2.647 1.00 0.71 C ATOM 605 CG ASP A 41 -10.854 7.695 2.079 1.00 1.05 C ATOM 606 OD1 ASP A 41 -10.904 8.549 1.172 1.00 1.48 O ATOM 607 OD2 ASP A 41 -11.886 7.174 2.538 1.00 1.35 O ATOM 0 H ASP A 41 -9.085 4.637 2.925 1.00 0.49 H new ATOM 0 HA ASP A 41 -8.980 6.549 0.722 1.00 0.54 H new ATOM 0 HB2 ASP A 41 -9.643 6.882 3.635 1.00 0.71 H new ATOM 0 HB3 ASP A 41 -8.910 8.223 2.779 1.00 0.71 H new ATOM 612 N SER A 42 -6.805 7.677 1.486 1.00 0.39 N ATOM 613 CA SER A 42 -5.430 8.129 1.499 1.00 0.48 C ATOM 614 C SER A 42 -4.866 8.129 2.916 1.00 0.42 C ATOM 615 O SER A 42 -3.719 7.731 3.166 1.00 0.43 O ATOM 616 CB SER A 42 -5.456 9.532 0.926 1.00 0.71 C ATOM 617 OG SER A 42 -6.634 10.236 1.483 1.00 0.98 O ATOM 0 H SER A 42 -7.434 8.367 1.075 1.00 0.39 H new ATOM 0 HA SER A 42 -4.788 7.469 0.916 1.00 0.48 H new ATOM 0 HB2 SER A 42 -4.539 10.064 1.181 1.00 0.71 H new ATOM 0 HB3 SER A 42 -5.513 9.498 -0.162 1.00 0.71 H new ATOM 0 HG SER A 42 -6.669 11.148 1.126 1.00 0.98 H new ATOM 622 N LEU A 43 -5.696 8.562 3.824 1.00 0.46 N ATOM 623 CA LEU A 43 -5.384 8.616 5.232 1.00 0.52 C ATOM 624 C LEU A 43 -5.005 7.233 5.792 1.00 0.45 C ATOM 625 O LEU A 43 -4.017 7.098 6.534 1.00 0.53 O ATOM 626 CB LEU A 43 -6.575 9.198 5.979 1.00 0.66 C ATOM 627 CG LEU A 43 -6.952 10.634 5.609 1.00 0.83 C ATOM 628 CD1 LEU A 43 -8.168 11.087 6.391 1.00 1.02 C ATOM 629 CD2 LEU A 43 -5.779 11.572 5.858 1.00 0.97 C ATOM 0 H LEU A 43 -6.634 8.897 3.603 1.00 0.46 H new ATOM 0 HA LEU A 43 -4.513 9.256 5.372 1.00 0.52 H new ATOM 0 HB2 LEU A 43 -7.439 8.558 5.803 1.00 0.66 H new ATOM 0 HB3 LEU A 43 -6.364 9.161 7.048 1.00 0.66 H new ATOM 0 HG LEU A 43 -7.199 10.661 4.548 1.00 0.83 H new ATOM 0 HD11 LEU A 43 -8.419 12.111 6.113 1.00 1.02 H new ATOM 0 HD12 LEU A 43 -9.010 10.433 6.165 1.00 1.02 H new ATOM 0 HD13 LEU A 43 -7.951 11.044 7.458 1.00 1.02 H new ATOM 0 HD21 LEU A 43 -6.063 12.589 5.590 1.00 0.97 H new ATOM 0 HD22 LEU A 43 -5.503 11.538 6.912 1.00 0.97 H new ATOM 0 HD23 LEU A 43 -4.929 11.261 5.251 1.00 0.97 H new ATOM 641 N ALA A 44 -5.749 6.209 5.395 1.00 0.40 N ATOM 642 CA ALA A 44 -5.492 4.853 5.867 1.00 0.39 C ATOM 643 C ALA A 44 -4.305 4.258 5.132 1.00 0.34 C ATOM 644 O ALA A 44 -3.593 3.393 5.651 1.00 0.38 O ATOM 645 CB ALA A 44 -6.718 3.985 5.700 1.00 0.43 C ATOM 0 H ALA A 44 -6.534 6.290 4.749 1.00 0.40 H new ATOM 0 HA ALA A 44 -5.254 4.895 6.930 1.00 0.39 H new ATOM 0 HB1 ALA A 44 -6.503 2.978 6.059 1.00 0.43 H new ATOM 0 HB2 ALA A 44 -7.543 4.406 6.274 1.00 0.43 H new ATOM 0 HB3 ALA A 44 -6.994 3.944 4.646 1.00 0.43 H new ATOM 651 N LEU A 45 -4.080 4.737 3.927 1.00 0.31 N ATOM 652 CA LEU A 45 -2.926 4.333 3.148 1.00 0.30 C ATOM 653 C LEU A 45 -1.653 4.770 3.836 1.00 0.29 C ATOM 654 O LEU A 45 -0.665 4.045 3.838 1.00 0.30 O ATOM 655 CB LEU A 45 -2.998 4.890 1.736 1.00 0.32 C ATOM 656 CG LEU A 45 -4.132 4.351 0.887 1.00 0.33 C ATOM 657 CD1 LEU A 45 -4.162 5.039 -0.459 1.00 0.34 C ATOM 658 CD2 LEU A 45 -3.979 2.852 0.720 1.00 0.36 C ATOM 0 H LEU A 45 -4.686 5.412 3.461 1.00 0.31 H new ATOM 0 HA LEU A 45 -2.925 3.245 3.074 1.00 0.30 H new ATOM 0 HB2 LEU A 45 -3.093 5.974 1.795 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -2.055 4.679 1.231 1.00 0.32 H new ATOM 0 HG LEU A 45 -5.078 4.554 1.389 1.00 0.33 H new ATOM 0 HD11 LEU A 45 -4.983 4.639 -1.054 1.00 0.34 H new ATOM 0 HD12 LEU A 45 -4.306 6.110 -0.317 1.00 0.34 H new ATOM 0 HD13 LEU A 45 -3.219 4.865 -0.978 1.00 0.34 H new ATOM 0 HD21 LEU A 45 -4.796 2.469 0.109 1.00 0.36 H new ATOM 0 HD22 LEU A 45 -3.029 2.635 0.232 1.00 0.36 H new ATOM 0 HD23 LEU A 45 -4.002 2.373 1.699 1.00 0.36 H new ATOM 670 N MET A 46 -1.695 5.948 4.454 1.00 0.30 N ATOM 671 CA MET A 46 -0.568 6.454 5.239 1.00 0.31 C ATOM 672 C MET A 46 -0.309 5.541 6.408 1.00 0.33 C ATOM 673 O MET A 46 0.830 5.238 6.725 1.00 0.37 O ATOM 674 CB MET A 46 -0.835 7.854 5.773 1.00 0.37 C ATOM 675 CG MET A 46 -0.935 8.935 4.730 1.00 0.40 C ATOM 676 SD MET A 46 -1.307 10.526 5.482 1.00 0.54 S ATOM 677 CE MET A 46 -1.269 11.567 4.044 1.00 1.67 C ATOM 0 H MET A 46 -2.500 6.573 4.427 1.00 0.30 H new ATOM 0 HA MET A 46 0.298 6.490 4.578 1.00 0.31 H new ATOM 0 HB2 MET A 46 -1.764 7.836 6.343 1.00 0.37 H new ATOM 0 HB3 MET A 46 -0.039 8.117 6.469 1.00 0.37 H new ATOM 0 HG2 MET A 46 0.003 9.000 4.178 1.00 0.40 H new ATOM 0 HG3 MET A 46 -1.712 8.679 4.009 1.00 0.40 H new ATOM 0 HE1 MET A 46 -0.413 12.239 4.104 1.00 1.67 H new ATOM 0 HE2 MET A 46 -1.183 10.949 3.150 1.00 1.67 H new ATOM 0 HE3 MET A 46 -2.187 12.152 3.994 1.00 1.67 H new ATOM 687 N GLU A 47 -1.385 5.073 7.019 1.00 0.36 N ATOM 688 CA GLU A 47 -1.301 4.194 8.169 1.00 0.42 C ATOM 689 C GLU A 47 -0.628 2.885 7.752 1.00 0.43 C ATOM 690 O GLU A 47 0.278 2.380 8.434 1.00 0.52 O ATOM 691 CB GLU A 47 -2.697 3.913 8.705 1.00 0.45 C ATOM 692 CG GLU A 47 -2.705 3.256 10.061 1.00 0.62 C ATOM 693 CD GLU A 47 -2.216 4.186 11.124 1.00 1.07 C ATOM 694 OE1 GLU A 47 -0.987 4.301 11.310 1.00 1.97 O ATOM 695 OE2 GLU A 47 -3.056 4.851 11.762 1.00 1.29 O ATOM 0 H GLU A 47 -2.339 5.292 6.731 1.00 0.36 H new ATOM 0 HA GLU A 47 -0.713 4.671 8.953 1.00 0.42 H new ATOM 0 HB2 GLU A 47 -3.250 4.851 8.762 1.00 0.45 H new ATOM 0 HB3 GLU A 47 -3.226 3.274 7.998 1.00 0.45 H new ATOM 0 HG2 GLU A 47 -3.716 2.927 10.301 1.00 0.62 H new ATOM 0 HG3 GLU A 47 -2.077 2.365 10.038 1.00 0.62 H new ATOM 702 N THR A 48 -1.067 2.371 6.617 1.00 0.39 N ATOM 703 CA THR A 48 -0.510 1.174 6.022 1.00 0.44 C ATOM 704 C THR A 48 0.992 1.400 5.751 1.00 0.45 C ATOM 705 O THR A 48 1.837 0.623 6.207 1.00 0.56 O ATOM 706 CB THR A 48 -1.242 0.875 4.689 1.00 0.44 C ATOM 707 OG1 THR A 48 -2.664 0.833 4.920 1.00 0.49 O ATOM 708 CG2 THR A 48 -0.792 -0.468 4.112 1.00 0.53 C ATOM 0 H THR A 48 -1.830 2.780 6.077 1.00 0.39 H new ATOM 0 HA THR A 48 -0.636 0.329 6.699 1.00 0.44 H new ATOM 0 HB THR A 48 -0.999 1.665 3.978 1.00 0.44 H new ATOM 0 HG1 THR A 48 -3.007 1.746 5.018 1.00 0.49 H new ATOM 0 HG21 THR A 48 -1.319 -0.657 3.177 1.00 0.53 H new ATOM 0 HG22 THR A 48 0.282 -0.442 3.925 1.00 0.53 H new ATOM 0 HG23 THR A 48 -1.018 -1.263 4.823 1.00 0.53 H new ATOM 716 N ALA A 49 1.296 2.483 5.031 1.00 0.37 N ATOM 717 CA ALA A 49 2.659 2.857 4.676 1.00 0.38 C ATOM 718 C ALA A 49 3.560 2.945 5.903 1.00 0.43 C ATOM 719 O ALA A 49 4.597 2.310 5.938 1.00 0.45 O ATOM 720 CB ALA A 49 2.665 4.174 3.917 1.00 0.36 C ATOM 0 H ALA A 49 0.591 3.129 4.676 1.00 0.37 H new ATOM 0 HA ALA A 49 3.059 2.074 4.032 1.00 0.38 H new ATOM 0 HB1 ALA A 49 3.690 4.440 3.659 1.00 0.36 H new ATOM 0 HB2 ALA A 49 2.076 4.071 3.006 1.00 0.36 H new ATOM 0 HB3 ALA A 49 2.233 4.956 4.542 1.00 0.36 H new ATOM 726 N ALA A 50 3.119 3.684 6.922 1.00 0.47 N ATOM 727 CA ALA A 50 3.886 3.869 8.164 1.00 0.57 C ATOM 728 C ALA A 50 4.181 2.540 8.848 1.00 0.62 C ATOM 729 O ALA A 50 5.257 2.345 9.439 1.00 0.68 O ATOM 730 CB ALA A 50 3.139 4.779 9.119 1.00 0.65 C ATOM 0 H ALA A 50 2.223 4.172 6.914 1.00 0.47 H new ATOM 0 HA ALA A 50 4.836 4.330 7.892 1.00 0.57 H new ATOM 0 HB1 ALA A 50 3.721 4.905 10.032 1.00 0.65 H new ATOM 0 HB2 ALA A 50 2.985 5.751 8.650 1.00 0.65 H new ATOM 0 HB3 ALA A 50 2.173 4.337 9.362 1.00 0.65 H new ATOM 736 N ARG A 51 3.244 1.627 8.757 1.00 0.65 N ATOM 737 CA ARG A 51 3.401 0.325 9.343 1.00 0.76 C ATOM 738 C ARG A 51 4.381 -0.495 8.522 1.00 0.64 C ATOM 739 O ARG A 51 5.266 -1.160 9.063 1.00 0.62 O ATOM 740 CB ARG A 51 2.059 -0.377 9.440 1.00 0.95 C ATOM 741 CG ARG A 51 2.135 -1.744 10.064 1.00 1.23 C ATOM 742 CD ARG A 51 0.768 -2.342 10.209 1.00 0.90 C ATOM 743 NE ARG A 51 0.838 -3.663 10.805 1.00 1.76 N ATOM 744 CZ ARG A 51 0.366 -3.981 12.000 1.00 2.17 C ATOM 745 NH1 ARG A 51 -0.426 -3.121 12.658 1.00 2.08 N ATOM 746 NH2 ARG A 51 0.615 -5.178 12.511 1.00 3.21 N ATOM 0 H ARG A 51 2.356 1.768 8.276 1.00 0.65 H new ATOM 0 HA ARG A 51 3.798 0.435 10.352 1.00 0.76 H new ATOM 0 HB2 ARG A 51 1.377 0.241 10.023 1.00 0.95 H new ATOM 0 HB3 ARG A 51 1.633 -0.467 8.441 1.00 0.95 H new ATOM 0 HG2 ARG A 51 2.758 -2.394 9.450 1.00 1.23 H new ATOM 0 HG3 ARG A 51 2.612 -1.676 11.042 1.00 1.23 H new ATOM 0 HD2 ARG A 51 0.147 -1.693 10.827 1.00 0.90 H new ATOM 0 HD3 ARG A 51 0.289 -2.405 9.232 1.00 0.90 H new ATOM 0 HE ARG A 51 1.285 -4.402 10.262 1.00 1.76 H new ATOM 0 HH11 ARG A 51 -0.664 -2.223 12.237 1.00 2.08 H new ATOM 0 HH12 ARG A 51 -0.790 -3.365 13.579 1.00 2.08 H new ATOM 0 HH21 ARG A 51 1.170 -5.852 11.984 1.00 3.21 H new ATOM 0 HH22 ARG A 51 0.252 -5.425 13.432 1.00 3.21 H new ATOM 760 N LEU A 52 4.244 -0.421 7.219 1.00 0.60 N ATOM 761 CA LEU A 52 5.121 -1.129 6.315 1.00 0.55 C ATOM 762 C LEU A 52 6.537 -0.581 6.352 1.00 0.46 C ATOM 763 O LEU A 52 7.492 -1.318 6.093 1.00 0.45 O ATOM 764 CB LEU A 52 4.549 -1.166 4.906 1.00 0.61 C ATOM 765 CG LEU A 52 3.239 -1.942 4.787 1.00 0.76 C ATOM 766 CD1 LEU A 52 2.723 -1.919 3.368 1.00 0.87 C ATOM 767 CD2 LEU A 52 3.431 -3.373 5.273 1.00 0.93 C ATOM 0 H LEU A 52 3.522 0.131 6.756 1.00 0.60 H new ATOM 0 HA LEU A 52 5.184 -2.161 6.660 1.00 0.55 H new ATOM 0 HB2 LEU A 52 4.386 -0.144 4.564 1.00 0.61 H new ATOM 0 HB3 LEU A 52 5.285 -1.612 4.238 1.00 0.61 H new ATOM 0 HG LEU A 52 2.493 -1.459 5.418 1.00 0.76 H new ATOM 0 HD11 LEU A 52 1.789 -2.479 3.311 1.00 0.87 H new ATOM 0 HD12 LEU A 52 2.547 -0.888 3.061 1.00 0.87 H new ATOM 0 HD13 LEU A 52 3.460 -2.374 2.706 1.00 0.87 H new ATOM 0 HD21 LEU A 52 2.491 -3.917 5.184 1.00 0.93 H new ATOM 0 HD22 LEU A 52 4.193 -3.864 4.668 1.00 0.93 H new ATOM 0 HD23 LEU A 52 3.747 -3.364 6.316 1.00 0.93 H new ATOM 779 N GLU A 53 6.678 0.698 6.684 1.00 0.45 N ATOM 780 CA GLU A 53 7.990 1.286 6.903 1.00 0.44 C ATOM 781 C GLU A 53 8.673 0.552 8.036 1.00 0.46 C ATOM 782 O GLU A 53 9.835 0.173 7.934 1.00 0.50 O ATOM 783 CB GLU A 53 7.901 2.761 7.277 1.00 0.52 C ATOM 784 CG GLU A 53 7.391 3.679 6.199 1.00 0.44 C ATOM 785 CD GLU A 53 7.363 5.109 6.666 1.00 0.45 C ATOM 786 OE1 GLU A 53 8.398 5.814 6.548 1.00 0.45 O ATOM 787 OE2 GLU A 53 6.331 5.556 7.169 1.00 0.57 O ATOM 0 H GLU A 53 5.899 1.345 6.807 1.00 0.45 H new ATOM 0 HA GLU A 53 8.551 1.200 5.973 1.00 0.44 H new ATOM 0 HB2 GLU A 53 7.252 2.857 8.147 1.00 0.52 H new ATOM 0 HB3 GLU A 53 8.892 3.101 7.579 1.00 0.52 H new ATOM 0 HG2 GLU A 53 8.025 3.595 5.317 1.00 0.44 H new ATOM 0 HG3 GLU A 53 6.388 3.372 5.901 1.00 0.44 H new ATOM 794 N SER A 54 7.925 0.335 9.092 1.00 0.49 N ATOM 795 CA SER A 54 8.391 -0.348 10.271 1.00 0.56 C ATOM 796 C SER A 54 8.673 -1.832 9.949 1.00 0.55 C ATOM 797 O SER A 54 9.722 -2.375 10.303 1.00 0.67 O ATOM 798 CB SER A 54 7.315 -0.208 11.370 1.00 0.67 C ATOM 799 OG SER A 54 7.725 -0.774 12.604 1.00 1.36 O ATOM 0 H SER A 54 6.953 0.637 9.155 1.00 0.49 H new ATOM 0 HA SER A 54 9.324 0.093 10.622 1.00 0.56 H new ATOM 0 HB2 SER A 54 7.084 0.847 11.516 1.00 0.67 H new ATOM 0 HB3 SER A 54 6.396 -0.692 11.039 1.00 0.67 H new ATOM 0 HG SER A 54 7.014 -0.660 13.268 1.00 1.36 H new ATOM 805 N ARG A 55 7.754 -2.449 9.231 1.00 0.52 N ATOM 806 CA ARG A 55 7.840 -3.853 8.891 1.00 0.57 C ATOM 807 C ARG A 55 9.009 -4.167 7.917 1.00 0.54 C ATOM 808 O ARG A 55 9.789 -5.088 8.153 1.00 0.65 O ATOM 809 CB ARG A 55 6.487 -4.338 8.330 1.00 0.67 C ATOM 810 CG ARG A 55 6.468 -5.795 7.920 1.00 0.77 C ATOM 811 CD ARG A 55 5.107 -6.235 7.398 1.00 0.96 C ATOM 812 NE ARG A 55 5.214 -7.552 6.765 1.00 1.60 N ATOM 813 CZ ARG A 55 4.575 -7.919 5.651 1.00 2.10 C ATOM 814 NH1 ARG A 55 3.458 -7.295 5.265 1.00 1.89 N ATOM 815 NH2 ARG A 55 4.988 -8.986 4.993 1.00 3.10 N ATOM 0 H ARG A 55 6.922 -1.985 8.866 1.00 0.52 H new ATOM 0 HA ARG A 55 8.063 -4.402 9.806 1.00 0.57 H new ATOM 0 HB2 ARG A 55 5.716 -4.175 9.082 1.00 0.67 H new ATOM 0 HB3 ARG A 55 6.225 -3.726 7.467 1.00 0.67 H new ATOM 0 HG2 ARG A 55 7.221 -5.962 7.150 1.00 0.77 H new ATOM 0 HG3 ARG A 55 6.743 -6.413 8.774 1.00 0.77 H new ATOM 0 HD2 ARG A 55 4.389 -6.274 8.218 1.00 0.96 H new ATOM 0 HD3 ARG A 55 4.731 -5.507 6.679 1.00 0.96 H new ATOM 0 HE ARG A 55 5.822 -8.240 7.208 1.00 1.60 H new ATOM 0 HH11 ARG A 55 3.083 -6.528 5.823 1.00 1.89 H new ATOM 0 HH12 ARG A 55 2.980 -7.586 4.412 1.00 1.89 H new ATOM 0 HH21 ARG A 55 5.786 -9.520 5.337 1.00 3.10 H new ATOM 0 HH22 ARG A 55 4.509 -9.277 4.141 1.00 3.10 H new ATOM 829 N TYR A 56 9.138 -3.402 6.855 1.00 0.50 N ATOM 830 CA TYR A 56 10.158 -3.678 5.833 1.00 0.57 C ATOM 831 C TYR A 56 11.439 -2.866 5.981 1.00 0.59 C ATOM 832 O TYR A 56 12.448 -3.165 5.324 1.00 0.73 O ATOM 833 CB TYR A 56 9.584 -3.512 4.430 1.00 0.65 C ATOM 834 CG TYR A 56 8.813 -4.712 3.947 1.00 0.72 C ATOM 835 CD1 TYR A 56 7.493 -4.936 4.309 1.00 0.76 C ATOM 836 CD2 TYR A 56 9.426 -5.629 3.120 1.00 0.89 C ATOM 837 CE1 TYR A 56 6.818 -6.054 3.853 1.00 0.91 C ATOM 838 CE2 TYR A 56 8.765 -6.733 2.663 1.00 1.03 C ATOM 839 CZ TYR A 56 7.469 -6.950 3.027 1.00 1.03 C ATOM 840 OH TYR A 56 6.817 -8.071 2.559 1.00 1.21 O ATOM 0 H TYR A 56 8.558 -2.584 6.665 1.00 0.50 H new ATOM 0 HA TYR A 56 10.446 -4.717 5.993 1.00 0.57 H new ATOM 0 HB2 TYR A 56 8.930 -2.640 4.415 1.00 0.65 H new ATOM 0 HB3 TYR A 56 10.399 -3.311 3.735 1.00 0.65 H new ATOM 0 HD1 TYR A 56 6.988 -4.231 4.953 1.00 0.76 H new ATOM 0 HD2 TYR A 56 10.453 -5.470 2.827 1.00 0.89 H new ATOM 0 HE1 TYR A 56 5.791 -6.225 4.140 1.00 0.91 H new ATOM 0 HE2 TYR A 56 9.268 -7.434 2.014 1.00 1.03 H new ATOM 0 HH TYR A 56 5.848 -7.937 2.625 1.00 1.21 H new ATOM 850 N GLY A 57 11.412 -1.861 6.820 1.00 0.52 N ATOM 851 CA GLY A 57 12.578 -1.023 6.992 1.00 0.56 C ATOM 852 C GLY A 57 12.694 -0.014 5.873 1.00 0.54 C ATOM 853 O GLY A 57 13.781 0.233 5.349 1.00 0.68 O ATOM 0 H GLY A 57 10.607 -1.603 7.390 1.00 0.52 H new ATOM 0 HA2 GLY A 57 12.519 -0.504 7.949 1.00 0.56 H new ATOM 0 HA3 GLY A 57 13.474 -1.643 7.021 1.00 0.56 H new ATOM 857 N VAL A 58 11.570 0.568 5.494 1.00 0.47 N ATOM 858 CA VAL A 58 11.554 1.534 4.418 1.00 0.44 C ATOM 859 C VAL A 58 11.176 2.916 4.916 1.00 0.42 C ATOM 860 O VAL A 58 10.870 3.091 6.090 1.00 0.44 O ATOM 861 CB VAL A 58 10.679 1.121 3.189 1.00 0.46 C ATOM 862 CG1 VAL A 58 11.168 -0.175 2.613 1.00 0.55 C ATOM 863 CG2 VAL A 58 9.211 0.994 3.547 1.00 0.43 C ATOM 0 H VAL A 58 10.660 0.387 5.917 1.00 0.47 H new ATOM 0 HA VAL A 58 12.579 1.561 4.049 1.00 0.44 H new ATOM 0 HB VAL A 58 10.775 1.915 2.448 1.00 0.46 H new ATOM 0 HG11 VAL A 58 10.550 -0.450 1.759 1.00 0.55 H new ATOM 0 HG12 VAL A 58 12.203 -0.062 2.290 1.00 0.55 H new ATOM 0 HG13 VAL A 58 11.107 -0.956 3.371 1.00 0.55 H new ATOM 0 HG21 VAL A 58 8.644 0.706 2.662 1.00 0.43 H new ATOM 0 HG22 VAL A 58 9.089 0.234 4.319 1.00 0.43 H new ATOM 0 HG23 VAL A 58 8.843 1.951 3.918 1.00 0.43 H new ATOM 873 N SER A 59 11.222 3.873 4.036 1.00 0.43 N ATOM 874 CA SER A 59 10.885 5.235 4.334 1.00 0.48 C ATOM 875 C SER A 59 9.812 5.697 3.359 1.00 0.43 C ATOM 876 O SER A 59 10.042 5.717 2.153 1.00 0.49 O ATOM 877 CB SER A 59 12.139 6.091 4.172 1.00 0.65 C ATOM 878 OG SER A 59 13.210 5.569 4.964 1.00 1.28 O ATOM 0 H SER A 59 11.502 3.724 3.066 1.00 0.43 H new ATOM 0 HA SER A 59 10.510 5.326 5.353 1.00 0.48 H new ATOM 0 HB2 SER A 59 12.435 6.118 3.123 1.00 0.65 H new ATOM 0 HB3 SER A 59 11.926 7.118 4.470 1.00 0.65 H new ATOM 0 HG SER A 59 14.006 6.128 4.847 1.00 1.28 H new ATOM 884 N ILE A 60 8.644 6.012 3.859 1.00 0.39 N ATOM 885 CA ILE A 60 7.547 6.449 3.022 1.00 0.38 C ATOM 886 C ILE A 60 6.923 7.714 3.600 1.00 0.41 C ATOM 887 O ILE A 60 6.309 7.680 4.672 1.00 0.45 O ATOM 888 CB ILE A 60 6.438 5.358 2.872 1.00 0.37 C ATOM 889 CG1 ILE A 60 7.020 4.054 2.292 1.00 0.45 C ATOM 890 CG2 ILE A 60 5.308 5.876 1.976 1.00 0.38 C ATOM 891 CD1 ILE A 60 6.024 2.915 2.195 1.00 0.82 C ATOM 0 H ILE A 60 8.423 5.974 4.854 1.00 0.39 H new ATOM 0 HA ILE A 60 7.961 6.644 2.033 1.00 0.38 H new ATOM 0 HB ILE A 60 6.038 5.140 3.862 1.00 0.37 H new ATOM 0 HG12 ILE A 60 7.418 4.258 1.298 1.00 0.45 H new ATOM 0 HG13 ILE A 60 7.858 3.736 2.912 1.00 0.45 H new ATOM 0 HG21 ILE A 60 4.540 5.108 1.878 1.00 0.38 H new ATOM 0 HG22 ILE A 60 4.872 6.770 2.421 1.00 0.38 H new ATOM 0 HG23 ILE A 60 5.707 6.118 0.991 1.00 0.38 H new ATOM 0 HD11 ILE A 60 6.516 2.036 1.777 1.00 0.82 H new ATOM 0 HD12 ILE A 60 5.643 2.679 3.189 1.00 0.82 H new ATOM 0 HD13 ILE A 60 5.197 3.209 1.549 1.00 0.82 H new ATOM 903 N PRO A 61 7.104 8.854 2.927 1.00 0.48 N ATOM 904 CA PRO A 61 6.479 10.102 3.329 1.00 0.55 C ATOM 905 C PRO A 61 4.957 9.983 3.254 1.00 0.49 C ATOM 906 O PRO A 61 4.410 9.379 2.312 1.00 0.43 O ATOM 907 CB PRO A 61 7.001 11.125 2.312 1.00 0.66 C ATOM 908 CG PRO A 61 8.216 10.493 1.736 1.00 0.70 C ATOM 909 CD PRO A 61 7.947 9.022 1.740 1.00 0.58 C ATOM 0 HA PRO A 61 6.713 10.383 4.356 1.00 0.55 H new ATOM 0 HB2 PRO A 61 6.259 11.332 1.541 1.00 0.66 H new ATOM 0 HB3 PRO A 61 7.237 12.075 2.791 1.00 0.66 H new ATOM 0 HG2 PRO A 61 8.403 10.854 0.725 1.00 0.70 H new ATOM 0 HG3 PRO A 61 9.100 10.731 2.328 1.00 0.70 H new ATOM 0 HD2 PRO A 61 7.437 8.701 0.832 1.00 0.58 H new ATOM 0 HD3 PRO A 61 8.867 8.442 1.811 1.00 0.58 H new ATOM 917 N ASP A 62 4.296 10.546 4.238 1.00 0.57 N ATOM 918 CA ASP A 62 2.843 10.480 4.401 1.00 0.56 C ATOM 919 C ASP A 62 2.105 10.910 3.151 1.00 0.48 C ATOM 920 O ASP A 62 1.227 10.190 2.667 1.00 0.46 O ATOM 921 CB ASP A 62 2.387 11.362 5.572 1.00 0.71 C ATOM 922 CG ASP A 62 2.936 10.931 6.909 1.00 1.23 C ATOM 923 OD1 ASP A 62 4.148 11.118 7.155 1.00 1.52 O ATOM 924 OD2 ASP A 62 2.169 10.421 7.751 1.00 1.98 O ATOM 0 H ASP A 62 4.758 11.080 4.974 1.00 0.57 H new ATOM 0 HA ASP A 62 2.602 9.436 4.602 1.00 0.56 H new ATOM 0 HB2 ASP A 62 2.691 12.391 5.380 1.00 0.71 H new ATOM 0 HB3 ASP A 62 1.298 11.355 5.618 1.00 0.71 H new ATOM 929 N ASP A 63 2.497 12.053 2.597 1.00 0.52 N ATOM 930 CA ASP A 63 1.799 12.648 1.441 1.00 0.56 C ATOM 931 C ASP A 63 1.787 11.710 0.243 1.00 0.50 C ATOM 932 O ASP A 63 0.807 11.667 -0.499 1.00 0.60 O ATOM 933 CB ASP A 63 2.374 14.037 1.039 1.00 0.71 C ATOM 934 CG ASP A 63 3.672 13.995 0.239 1.00 1.56 C ATOM 935 OD1 ASP A 63 4.760 13.826 0.840 1.00 2.31 O ATOM 936 OD2 ASP A 63 3.619 14.159 -1.002 1.00 2.20 O ATOM 0 H ASP A 63 3.297 12.595 2.925 1.00 0.52 H new ATOM 0 HA ASP A 63 0.770 12.805 1.764 1.00 0.56 H new ATOM 0 HB2 ASP A 63 1.623 14.568 0.455 1.00 0.71 H new ATOM 0 HB3 ASP A 63 2.543 14.619 1.945 1.00 0.71 H new ATOM 941 N VAL A 64 2.841 10.916 0.109 1.00 0.46 N ATOM 942 CA VAL A 64 3.003 9.968 -0.994 1.00 0.48 C ATOM 943 C VAL A 64 1.920 8.901 -0.941 1.00 0.42 C ATOM 944 O VAL A 64 1.336 8.534 -1.962 1.00 0.46 O ATOM 945 CB VAL A 64 4.375 9.285 -0.918 1.00 0.54 C ATOM 946 CG1 VAL A 64 4.577 8.342 -2.091 1.00 0.64 C ATOM 947 CG2 VAL A 64 5.471 10.315 -0.895 1.00 0.63 C ATOM 0 H VAL A 64 3.619 10.909 0.769 1.00 0.46 H new ATOM 0 HA VAL A 64 2.923 10.524 -1.928 1.00 0.48 H new ATOM 0 HB VAL A 64 4.412 8.704 0.003 1.00 0.54 H new ATOM 0 HG11 VAL A 64 5.557 7.870 -2.014 1.00 0.64 H new ATOM 0 HG12 VAL A 64 3.803 7.575 -2.078 1.00 0.64 H new ATOM 0 HG13 VAL A 64 4.517 8.903 -3.024 1.00 0.64 H new ATOM 0 HG21 VAL A 64 6.438 9.816 -0.841 1.00 0.63 H new ATOM 0 HG22 VAL A 64 5.424 10.917 -1.802 1.00 0.63 H new ATOM 0 HG23 VAL A 64 5.346 10.960 -0.025 1.00 0.63 H new ATOM 957 N ALA A 65 1.621 8.442 0.258 1.00 0.45 N ATOM 958 CA ALA A 65 0.612 7.415 0.461 1.00 0.46 C ATOM 959 C ALA A 65 -0.776 7.928 0.074 1.00 0.44 C ATOM 960 O ALA A 65 -1.670 7.160 -0.207 1.00 0.51 O ATOM 961 CB ALA A 65 0.635 6.932 1.896 1.00 0.56 C ATOM 0 H ALA A 65 2.066 8.767 1.116 1.00 0.45 H new ATOM 0 HA ALA A 65 0.844 6.570 -0.188 1.00 0.46 H new ATOM 0 HB1 ALA A 65 -0.126 6.163 2.033 1.00 0.56 H new ATOM 0 HB2 ALA A 65 1.616 6.516 2.124 1.00 0.56 H new ATOM 0 HB3 ALA A 65 0.431 7.768 2.565 1.00 0.56 H new ATOM 967 N GLY A 66 -0.923 9.235 0.029 1.00 0.48 N ATOM 968 CA GLY A 66 -2.170 9.827 -0.380 1.00 0.57 C ATOM 969 C GLY A 66 -2.100 10.319 -1.813 1.00 0.58 C ATOM 970 O GLY A 66 -2.940 11.092 -2.250 1.00 0.91 O ATOM 0 H GLY A 66 -0.192 9.904 0.271 1.00 0.48 H new ATOM 0 HA2 GLY A 66 -2.972 9.095 -0.283 1.00 0.57 H new ATOM 0 HA3 GLY A 66 -2.415 10.658 0.281 1.00 0.57 H new ATOM 974 N ARG A 67 -1.077 9.885 -2.526 1.00 0.43 N ATOM 975 CA ARG A 67 -0.849 10.275 -3.919 1.00 0.48 C ATOM 976 C ARG A 67 -0.891 9.095 -4.850 1.00 0.45 C ATOM 977 O ARG A 67 -0.854 9.265 -6.072 1.00 0.63 O ATOM 978 CB ARG A 67 0.502 10.949 -4.046 1.00 0.59 C ATOM 979 CG ARG A 67 0.516 12.370 -3.547 1.00 1.35 C ATOM 980 CD ARG A 67 1.923 12.869 -3.328 1.00 1.46 C ATOM 981 NE ARG A 67 2.766 12.790 -4.512 1.00 2.35 N ATOM 982 CZ ARG A 67 4.017 13.247 -4.568 1.00 2.83 C ATOM 983 NH1 ARG A 67 4.574 13.795 -3.489 1.00 2.42 N ATOM 984 NH2 ARG A 67 4.713 13.140 -5.697 1.00 3.92 N ATOM 0 H ARG A 67 -0.371 9.247 -2.158 1.00 0.43 H new ATOM 0 HA ARG A 67 -1.649 10.960 -4.200 1.00 0.48 H new ATOM 0 HB2 ARG A 67 1.241 10.371 -3.491 1.00 0.59 H new ATOM 0 HB3 ARG A 67 0.808 10.937 -5.092 1.00 0.59 H new ATOM 0 HG2 ARG A 67 0.009 13.014 -4.266 1.00 1.35 H new ATOM 0 HG3 ARG A 67 -0.043 12.434 -2.613 1.00 1.35 H new ATOM 0 HD2 ARG A 67 1.883 13.905 -2.991 1.00 1.46 H new ATOM 0 HD3 ARG A 67 2.383 12.291 -2.527 1.00 1.46 H new ATOM 0 HE ARG A 67 2.376 12.359 -5.350 1.00 2.35 H new ATOM 0 HH11 ARG A 67 4.043 13.865 -2.621 1.00 2.42 H new ATOM 0 HH12 ARG A 67 5.531 14.145 -3.531 1.00 2.42 H new ATOM 0 HH21 ARG A 67 4.289 12.709 -6.518 1.00 3.92 H new ATOM 0 HH22 ARG A 67 5.670 13.489 -5.741 1.00 3.92 H new ATOM 998 N VAL A 68 -0.941 7.915 -4.290 1.00 0.39 N ATOM 999 CA VAL A 68 -0.961 6.701 -5.079 1.00 0.38 C ATOM 1000 C VAL A 68 -2.348 6.474 -5.671 1.00 0.43 C ATOM 1001 O VAL A 68 -3.337 6.337 -4.948 1.00 0.48 O ATOM 1002 CB VAL A 68 -0.471 5.463 -4.259 1.00 0.34 C ATOM 1003 CG1 VAL A 68 1.012 5.596 -3.954 1.00 0.37 C ATOM 1004 CG2 VAL A 68 -1.247 5.302 -2.956 1.00 0.36 C ATOM 0 H VAL A 68 -0.969 7.763 -3.282 1.00 0.39 H new ATOM 0 HA VAL A 68 -0.257 6.824 -5.902 1.00 0.38 H new ATOM 0 HB VAL A 68 -0.647 4.576 -4.867 1.00 0.34 H new ATOM 0 HG11 VAL A 68 1.345 4.730 -3.383 1.00 0.37 H new ATOM 0 HG12 VAL A 68 1.572 5.652 -4.888 1.00 0.37 H new ATOM 0 HG13 VAL A 68 1.184 6.502 -3.373 1.00 0.37 H new ATOM 0 HG21 VAL A 68 -0.876 4.431 -2.417 1.00 0.36 H new ATOM 0 HG22 VAL A 68 -1.115 6.193 -2.342 1.00 0.36 H new ATOM 0 HG23 VAL A 68 -2.306 5.168 -3.177 1.00 0.36 H new ATOM 1014 N ASP A 69 -2.423 6.547 -6.979 1.00 0.51 N ATOM 1015 CA ASP A 69 -3.682 6.365 -7.699 1.00 0.65 C ATOM 1016 C ASP A 69 -4.251 4.971 -7.525 1.00 0.52 C ATOM 1017 O ASP A 69 -5.389 4.803 -7.081 1.00 0.58 O ATOM 1018 CB ASP A 69 -3.546 6.696 -9.195 1.00 0.86 C ATOM 1019 CG ASP A 69 -3.667 8.173 -9.504 1.00 1.39 C ATOM 1020 OD1 ASP A 69 -4.759 8.754 -9.379 1.00 1.44 O ATOM 1021 OD2 ASP A 69 -2.627 8.806 -9.814 1.00 2.20 O ATOM 0 H ASP A 69 -1.621 6.733 -7.581 1.00 0.51 H new ATOM 0 HA ASP A 69 -4.382 7.072 -7.254 1.00 0.65 H new ATOM 0 HB2 ASP A 69 -2.580 6.337 -9.551 1.00 0.86 H new ATOM 0 HB3 ASP A 69 -4.312 6.154 -9.749 1.00 0.86 H new ATOM 1026 N THR A 70 -3.481 3.986 -7.872 1.00 0.42 N ATOM 1027 CA THR A 70 -3.917 2.621 -7.782 1.00 0.34 C ATOM 1028 C THR A 70 -3.044 1.860 -6.788 1.00 0.30 C ATOM 1029 O THR A 70 -1.923 2.296 -6.478 1.00 0.33 O ATOM 1030 CB THR A 70 -3.826 1.946 -9.169 1.00 0.40 C ATOM 1031 OG1 THR A 70 -2.508 2.156 -9.721 1.00 0.51 O ATOM 1032 CG2 THR A 70 -4.881 2.492 -10.122 1.00 0.48 C ATOM 0 H THR A 70 -2.532 4.103 -8.226 1.00 0.42 H new ATOM 0 HA THR A 70 -4.952 2.604 -7.440 1.00 0.34 H new ATOM 0 HB THR A 70 -4.009 0.879 -9.044 1.00 0.40 H new ATOM 0 HG1 THR A 70 -2.449 1.727 -10.600 1.00 0.51 H new ATOM 0 HG21 THR A 70 -4.790 1.996 -11.089 1.00 0.48 H new ATOM 0 HG22 THR A 70 -5.873 2.306 -9.711 1.00 0.48 H new ATOM 0 HG23 THR A 70 -4.736 3.565 -10.249 1.00 0.48 H new ATOM 1040 N PRO A 71 -3.532 0.722 -6.242 1.00 0.31 N ATOM 1041 CA PRO A 71 -2.730 -0.148 -5.372 1.00 0.33 C ATOM 1042 C PRO A 71 -1.501 -0.679 -6.102 1.00 0.32 C ATOM 1043 O PRO A 71 -0.526 -1.068 -5.484 1.00 0.34 O ATOM 1044 CB PRO A 71 -3.692 -1.280 -5.015 1.00 0.38 C ATOM 1045 CG PRO A 71 -5.029 -0.654 -5.153 1.00 0.40 C ATOM 1046 CD PRO A 71 -4.914 0.231 -6.351 1.00 0.35 C ATOM 0 HA PRO A 71 -2.343 0.372 -4.496 1.00 0.33 H new ATOM 0 HB2 PRO A 71 -3.576 -2.132 -5.686 1.00 0.38 H new ATOM 0 HB3 PRO A 71 -3.523 -1.646 -4.002 1.00 0.38 H new ATOM 0 HG2 PRO A 71 -5.806 -1.406 -5.290 1.00 0.40 H new ATOM 0 HG3 PRO A 71 -5.292 -0.083 -4.263 1.00 0.40 H new ATOM 0 HD2 PRO A 71 -5.080 -0.316 -7.279 1.00 0.35 H new ATOM 0 HD3 PRO A 71 -5.639 1.045 -6.327 1.00 0.35 H new ATOM 1054 N ARG A 72 -1.550 -0.649 -7.427 1.00 0.34 N ATOM 1055 CA ARG A 72 -0.418 -1.017 -8.252 1.00 0.39 C ATOM 1056 C ARG A 72 0.690 0.017 -8.067 1.00 0.32 C ATOM 1057 O ARG A 72 1.859 -0.317 -8.006 1.00 0.31 O ATOM 1058 CB ARG A 72 -0.840 -1.072 -9.715 1.00 0.52 C ATOM 1059 CG ARG A 72 0.270 -1.444 -10.683 1.00 0.93 C ATOM 1060 CD ARG A 72 -0.247 -1.466 -12.100 1.00 1.15 C ATOM 1061 NE ARG A 72 -1.318 -2.450 -12.272 1.00 1.31 N ATOM 1062 CZ ARG A 72 -2.473 -2.221 -12.916 1.00 1.78 C ATOM 1063 NH1 ARG A 72 -2.735 -1.012 -13.418 1.00 2.53 N ATOM 1064 NH2 ARG A 72 -3.369 -3.197 -13.041 1.00 1.99 N ATOM 0 H ARG A 72 -2.376 -0.369 -7.955 1.00 0.34 H new ATOM 0 HA ARG A 72 -0.052 -2.000 -7.956 1.00 0.39 H new ATOM 0 HB2 ARG A 72 -1.650 -1.794 -9.818 1.00 0.52 H new ATOM 0 HB3 ARG A 72 -1.241 -0.099 -10.000 1.00 0.52 H new ATOM 0 HG2 ARG A 72 1.088 -0.728 -10.600 1.00 0.93 H new ATOM 0 HG3 ARG A 72 0.675 -2.422 -10.422 1.00 0.93 H new ATOM 0 HD2 ARG A 72 -0.616 -0.476 -12.368 1.00 1.15 H new ATOM 0 HD3 ARG A 72 0.571 -1.696 -12.782 1.00 1.15 H new ATOM 0 HE ARG A 72 -1.176 -3.378 -11.873 1.00 1.31 H new ATOM 0 HH11 ARG A 72 -2.056 -0.258 -13.313 1.00 2.53 H new ATOM 0 HH12 ARG A 72 -3.614 -0.842 -13.907 1.00 2.53 H new ATOM 0 HH21 ARG A 72 -3.178 -4.118 -12.647 1.00 1.99 H new ATOM 0 HH22 ARG A 72 -4.247 -3.024 -13.530 1.00 1.99 H new ATOM 1078 N GLU A 73 0.292 1.265 -7.929 1.00 0.31 N ATOM 1079 CA GLU A 73 1.210 2.367 -7.728 1.00 0.32 C ATOM 1080 C GLU A 73 1.703 2.383 -6.274 1.00 0.26 C ATOM 1081 O GLU A 73 2.825 2.818 -5.985 1.00 0.30 O ATOM 1082 CB GLU A 73 0.529 3.676 -8.129 1.00 0.45 C ATOM 1083 CG GLU A 73 1.391 4.913 -8.024 1.00 0.53 C ATOM 1084 CD GLU A 73 0.769 6.067 -8.719 1.00 1.09 C ATOM 1085 OE1 GLU A 73 0.990 6.231 -9.920 1.00 1.51 O ATOM 1086 OE2 GLU A 73 0.035 6.825 -8.061 1.00 1.86 O ATOM 0 H GLU A 73 -0.688 1.546 -7.954 1.00 0.31 H new ATOM 0 HA GLU A 73 2.089 2.245 -8.361 1.00 0.32 H new ATOM 0 HB2 GLU A 73 0.179 3.584 -9.157 1.00 0.45 H new ATOM 0 HB3 GLU A 73 -0.353 3.814 -7.503 1.00 0.45 H new ATOM 0 HG2 GLU A 73 1.549 5.160 -6.974 1.00 0.53 H new ATOM 0 HG3 GLU A 73 2.372 4.712 -8.455 1.00 0.53 H new ATOM 1093 N LEU A 74 0.872 1.885 -5.374 1.00 0.25 N ATOM 1094 CA LEU A 74 1.255 1.730 -3.972 1.00 0.26 C ATOM 1095 C LEU A 74 2.297 0.590 -3.895 1.00 0.24 C ATOM 1096 O LEU A 74 3.313 0.697 -3.199 1.00 0.27 O ATOM 1097 CB LEU A 74 -0.024 1.449 -3.119 1.00 0.29 C ATOM 1098 CG LEU A 74 0.063 1.494 -1.562 1.00 0.33 C ATOM 1099 CD1 LEU A 74 0.824 0.321 -0.975 1.00 1.30 C ATOM 1100 CD2 LEU A 74 0.668 2.807 -1.084 1.00 1.14 C ATOM 0 H LEU A 74 -0.077 1.579 -5.586 1.00 0.25 H new ATOM 0 HA LEU A 74 1.708 2.634 -3.566 1.00 0.26 H new ATOM 0 HB2 LEU A 74 -0.784 2.168 -3.424 1.00 0.29 H new ATOM 0 HB3 LEU A 74 -0.391 0.461 -3.397 1.00 0.29 H new ATOM 0 HG LEU A 74 -0.963 1.421 -1.201 1.00 0.33 H new ATOM 0 HD11 LEU A 74 0.849 0.410 0.111 1.00 1.30 H new ATOM 0 HD12 LEU A 74 0.328 -0.609 -1.251 1.00 1.30 H new ATOM 0 HD13 LEU A 74 1.843 0.318 -1.362 1.00 1.30 H new ATOM 0 HD21 LEU A 74 0.716 2.810 0.005 1.00 1.14 H new ATOM 0 HD22 LEU A 74 1.673 2.914 -1.492 1.00 1.14 H new ATOM 0 HD23 LEU A 74 0.048 3.638 -1.422 1.00 1.14 H new ATOM 1112 N LEU A 75 2.034 -0.479 -4.654 1.00 0.22 N ATOM 1113 CA LEU A 75 2.955 -1.607 -4.815 1.00 0.24 C ATOM 1114 C LEU A 75 4.274 -1.082 -5.372 1.00 0.23 C ATOM 1115 O LEU A 75 5.334 -1.323 -4.807 1.00 0.25 O ATOM 1116 CB LEU A 75 2.345 -2.623 -5.805 1.00 0.28 C ATOM 1117 CG LEU A 75 3.152 -3.890 -6.107 1.00 0.36 C ATOM 1118 CD1 LEU A 75 3.267 -4.767 -4.877 1.00 0.42 C ATOM 1119 CD2 LEU A 75 2.519 -4.660 -7.256 1.00 0.47 C ATOM 0 H LEU A 75 1.166 -0.586 -5.179 1.00 0.22 H new ATOM 0 HA LEU A 75 3.125 -2.095 -3.855 1.00 0.24 H new ATOM 0 HB2 LEU A 75 1.373 -2.928 -5.417 1.00 0.28 H new ATOM 0 HB3 LEU A 75 2.164 -2.107 -6.748 1.00 0.28 H new ATOM 0 HG LEU A 75 4.158 -3.590 -6.401 1.00 0.36 H new ATOM 0 HD11 LEU A 75 3.844 -5.659 -5.119 1.00 0.42 H new ATOM 0 HD12 LEU A 75 3.768 -4.215 -4.082 1.00 0.42 H new ATOM 0 HD13 LEU A 75 2.271 -5.059 -4.544 1.00 0.42 H new ATOM 0 HD21 LEU A 75 3.104 -5.557 -7.459 1.00 0.47 H new ATOM 0 HD22 LEU A 75 1.501 -4.943 -6.987 1.00 0.47 H new ATOM 0 HD23 LEU A 75 2.498 -4.032 -8.147 1.00 0.47 H new ATOM 1131 N ASP A 76 4.155 -0.332 -6.465 1.00 0.24 N ATOM 1132 CA ASP A 76 5.257 0.353 -7.176 1.00 0.30 C ATOM 1133 C ASP A 76 6.151 1.104 -6.197 1.00 0.28 C ATOM 1134 O ASP A 76 7.379 0.928 -6.189 1.00 0.31 O ATOM 1135 CB ASP A 76 4.621 1.354 -8.157 1.00 0.40 C ATOM 1136 CG ASP A 76 5.585 2.209 -8.948 1.00 0.57 C ATOM 1137 OD1 ASP A 76 6.235 3.082 -8.348 1.00 0.64 O ATOM 1138 OD2 ASP A 76 5.786 1.952 -10.157 1.00 0.76 O ATOM 0 H ASP A 76 3.250 -0.171 -6.908 1.00 0.24 H new ATOM 0 HA ASP A 76 5.872 -0.379 -7.699 1.00 0.30 H new ATOM 0 HB2 ASP A 76 3.998 0.799 -8.859 1.00 0.40 H new ATOM 0 HB3 ASP A 76 3.959 2.013 -7.595 1.00 0.40 H new ATOM 1143 N LEU A 77 5.513 1.917 -5.366 1.00 0.27 N ATOM 1144 CA LEU A 77 6.168 2.733 -4.359 1.00 0.29 C ATOM 1145 C LEU A 77 7.061 1.896 -3.455 1.00 0.28 C ATOM 1146 O LEU A 77 8.270 2.155 -3.336 1.00 0.33 O ATOM 1147 CB LEU A 77 5.104 3.447 -3.515 1.00 0.32 C ATOM 1148 CG LEU A 77 5.603 4.251 -2.316 1.00 0.43 C ATOM 1149 CD1 LEU A 77 6.491 5.399 -2.760 1.00 0.96 C ATOM 1150 CD2 LEU A 77 4.429 4.754 -1.493 1.00 0.63 C ATOM 0 H LEU A 77 4.499 2.028 -5.376 1.00 0.27 H new ATOM 0 HA LEU A 77 6.797 3.463 -4.868 1.00 0.29 H new ATOM 0 HB2 LEU A 77 4.548 4.120 -4.168 1.00 0.32 H new ATOM 0 HB3 LEU A 77 4.399 2.699 -3.153 1.00 0.32 H new ATOM 0 HG LEU A 77 6.205 3.594 -1.688 1.00 0.43 H new ATOM 0 HD11 LEU A 77 6.832 5.954 -1.886 1.00 0.96 H new ATOM 0 HD12 LEU A 77 7.353 5.005 -3.299 1.00 0.96 H new ATOM 0 HD13 LEU A 77 5.927 6.063 -3.415 1.00 0.96 H new ATOM 0 HD21 LEU A 77 4.800 5.325 -0.642 1.00 0.63 H new ATOM 0 HD22 LEU A 77 3.798 5.392 -2.111 1.00 0.63 H new ATOM 0 HD23 LEU A 77 3.846 3.906 -1.134 1.00 0.63 H new ATOM 1162 N ILE A 78 6.481 0.883 -2.856 1.00 0.25 N ATOM 1163 CA ILE A 78 7.204 0.055 -1.923 1.00 0.28 C ATOM 1164 C ILE A 78 8.216 -0.827 -2.645 1.00 0.30 C ATOM 1165 O ILE A 78 9.327 -0.985 -2.179 1.00 0.34 O ATOM 1166 CB ILE A 78 6.245 -0.777 -1.033 1.00 0.34 C ATOM 1167 CG1 ILE A 78 5.293 0.182 -0.305 1.00 0.40 C ATOM 1168 CG2 ILE A 78 7.032 -1.618 -0.021 1.00 0.40 C ATOM 1169 CD1 ILE A 78 4.342 -0.483 0.653 1.00 0.51 C ATOM 0 H ILE A 78 5.508 0.613 -2.999 1.00 0.25 H new ATOM 0 HA ILE A 78 7.760 0.714 -1.257 1.00 0.28 H new ATOM 0 HB ILE A 78 5.673 -1.462 -1.659 1.00 0.34 H new ATOM 0 HG12 ILE A 78 5.886 0.915 0.243 1.00 0.40 H new ATOM 0 HG13 ILE A 78 4.714 0.731 -1.048 1.00 0.40 H new ATOM 0 HG21 ILE A 78 6.338 -2.193 0.592 1.00 0.40 H new ATOM 0 HG22 ILE A 78 7.697 -2.299 -0.553 1.00 0.40 H new ATOM 0 HG23 ILE A 78 7.622 -0.961 0.618 1.00 0.40 H new ATOM 0 HD11 ILE A 78 3.709 0.272 1.120 1.00 0.51 H new ATOM 0 HD12 ILE A 78 3.719 -1.195 0.112 1.00 0.51 H new ATOM 0 HD13 ILE A 78 4.908 -1.008 1.422 1.00 0.51 H new ATOM 1181 N ASN A 79 7.843 -1.356 -3.805 1.00 0.34 N ATOM 1182 CA ASN A 79 8.757 -2.188 -4.617 1.00 0.43 C ATOM 1183 C ASN A 79 10.023 -1.434 -4.962 1.00 0.46 C ATOM 1184 O ASN A 79 11.119 -1.997 -4.926 1.00 0.50 O ATOM 1185 CB ASN A 79 8.091 -2.701 -5.907 1.00 0.55 C ATOM 1186 CG ASN A 79 7.250 -3.967 -5.734 1.00 0.62 C ATOM 1187 OD1 ASN A 79 7.113 -4.748 -6.665 1.00 1.33 O ATOM 1188 ND2 ASN A 79 6.680 -4.179 -4.573 1.00 0.84 N ATOM 0 H ASN A 79 6.917 -1.230 -4.214 1.00 0.34 H new ATOM 0 HA ASN A 79 9.011 -3.052 -4.003 1.00 0.43 H new ATOM 0 HB2 ASN A 79 7.456 -1.912 -6.310 1.00 0.55 H new ATOM 0 HB3 ASN A 79 8.867 -2.895 -6.647 1.00 0.55 H new ATOM 0 HD21 ASN A 79 6.107 -5.011 -4.431 1.00 0.84 H new ATOM 0 HD22 ASN A 79 6.810 -3.512 -3.812 1.00 0.84 H new ATOM 1195 N GLY A 80 9.873 -0.163 -5.283 1.00 0.47 N ATOM 1196 CA GLY A 80 11.013 0.675 -5.580 1.00 0.56 C ATOM 1197 C GLY A 80 11.887 0.880 -4.359 1.00 0.55 C ATOM 1198 O GLY A 80 13.105 0.701 -4.422 1.00 0.63 O ATOM 0 H GLY A 80 8.971 0.310 -5.344 1.00 0.47 H new ATOM 0 HA2 GLY A 80 11.601 0.221 -6.377 1.00 0.56 H new ATOM 0 HA3 GLY A 80 10.669 1.641 -5.948 1.00 0.56 H new ATOM 1202 N ALA A 81 11.252 1.194 -3.238 1.00 0.49 N ATOM 1203 CA ALA A 81 11.950 1.450 -1.980 1.00 0.53 C ATOM 1204 C ALA A 81 12.661 0.200 -1.470 1.00 0.50 C ATOM 1205 O ALA A 81 13.762 0.281 -0.917 1.00 0.61 O ATOM 1206 CB ALA A 81 10.980 1.978 -0.929 1.00 0.53 C ATOM 0 H ALA A 81 10.238 1.279 -3.172 1.00 0.49 H new ATOM 0 HA ALA A 81 12.709 2.209 -2.171 1.00 0.53 H new ATOM 0 HB1 ALA A 81 11.517 2.163 0.001 1.00 0.53 H new ATOM 0 HB2 ALA A 81 10.533 2.908 -1.281 1.00 0.53 H new ATOM 0 HB3 ALA A 81 10.196 1.241 -0.755 1.00 0.53 H new ATOM 1212 N LEU A 82 12.051 -0.957 -1.701 1.00 0.42 N ATOM 1213 CA LEU A 82 12.593 -2.243 -1.266 1.00 0.44 C ATOM 1214 C LEU A 82 13.850 -2.629 -2.021 1.00 0.56 C ATOM 1215 O LEU A 82 14.531 -3.572 -1.637 1.00 0.74 O ATOM 1216 CB LEU A 82 11.560 -3.363 -1.402 1.00 0.40 C ATOM 1217 CG LEU A 82 10.336 -3.272 -0.508 1.00 0.38 C ATOM 1218 CD1 LEU A 82 9.396 -4.426 -0.786 1.00 0.45 C ATOM 1219 CD2 LEU A 82 10.746 -3.265 0.941 1.00 0.46 C ATOM 0 H LEU A 82 11.163 -1.032 -2.197 1.00 0.42 H new ATOM 0 HA LEU A 82 12.851 -2.116 -0.215 1.00 0.44 H new ATOM 0 HB2 LEU A 82 11.223 -3.392 -2.438 1.00 0.40 H new ATOM 0 HB3 LEU A 82 12.058 -4.312 -1.202 1.00 0.40 H new ATOM 0 HG LEU A 82 9.814 -2.340 -0.725 1.00 0.38 H new ATOM 0 HD11 LEU A 82 8.523 -4.348 -0.138 1.00 0.45 H new ATOM 0 HD12 LEU A 82 9.079 -4.394 -1.828 1.00 0.45 H new ATOM 0 HD13 LEU A 82 9.909 -5.368 -0.592 1.00 0.45 H new ATOM 0 HD21 LEU A 82 9.858 -3.199 1.570 1.00 0.46 H new ATOM 0 HD22 LEU A 82 11.286 -4.183 1.171 1.00 0.46 H new ATOM 0 HD23 LEU A 82 11.391 -2.407 1.133 1.00 0.46 H new ATOM 1231 N ALA A 83 14.131 -1.940 -3.111 1.00 0.56 N ATOM 1232 CA ALA A 83 15.346 -2.198 -3.848 1.00 0.71 C ATOM 1233 C ALA A 83 16.514 -1.514 -3.152 1.00 0.84 C ATOM 1234 O ALA A 83 17.622 -2.034 -3.125 1.00 1.00 O ATOM 1235 CB ALA A 83 15.219 -1.755 -5.288 1.00 0.78 C ATOM 0 H ALA A 83 13.539 -1.206 -3.500 1.00 0.56 H new ATOM 0 HA ALA A 83 15.530 -3.272 -3.866 1.00 0.71 H new ATOM 0 HB1 ALA A 83 16.150 -1.963 -5.816 1.00 0.78 H new ATOM 0 HB2 ALA A 83 14.403 -2.297 -5.765 1.00 0.78 H new ATOM 0 HB3 ALA A 83 15.013 -0.685 -5.323 1.00 0.78 H new ATOM 1241 N GLU A 84 16.255 -0.349 -2.574 1.00 0.89 N ATOM 1242 CA GLU A 84 17.262 0.346 -1.782 1.00 1.12 C ATOM 1243 C GLU A 84 17.360 -0.286 -0.415 1.00 1.10 C ATOM 1244 O GLU A 84 18.446 -0.589 0.071 1.00 1.37 O ATOM 1245 CB GLU A 84 16.952 1.841 -1.616 1.00 1.34 C ATOM 1246 CG GLU A 84 17.358 2.739 -2.769 1.00 1.96 C ATOM 1247 CD GLU A 84 16.689 2.416 -4.061 1.00 2.48 C ATOM 1248 OE1 GLU A 84 15.505 2.759 -4.236 1.00 2.77 O ATOM 1249 OE2 GLU A 84 17.310 1.782 -4.903 1.00 3.17 O ATOM 0 H GLU A 84 15.359 0.134 -2.638 1.00 0.89 H new ATOM 0 HA GLU A 84 18.207 0.257 -2.319 1.00 1.12 H new ATOM 0 HB2 GLU A 84 15.880 1.953 -1.455 1.00 1.34 H new ATOM 0 HB3 GLU A 84 17.449 2.196 -0.713 1.00 1.34 H new ATOM 0 HG2 GLU A 84 17.134 3.773 -2.506 1.00 1.96 H new ATOM 0 HG3 GLU A 84 18.437 2.671 -2.905 1.00 1.96 H new ATOM 1256 N ALA A 85 16.212 -0.522 0.184 1.00 1.08 N ATOM 1257 CA ALA A 85 16.111 -1.095 1.516 1.00 1.24 C ATOM 1258 C ALA A 85 16.174 -2.622 1.463 1.00 1.57 C ATOM 1259 O ALA A 85 15.491 -3.317 2.215 1.00 1.86 O ATOM 1260 CB ALA A 85 14.814 -0.637 2.163 1.00 1.36 C ATOM 0 H ALA A 85 15.308 -0.320 -0.244 1.00 1.08 H new ATOM 0 HA ALA A 85 16.955 -0.750 2.113 1.00 1.24 H new ATOM 0 HB1 ALA A 85 14.735 -1.065 3.162 1.00 1.36 H new ATOM 0 HB2 ALA A 85 14.806 0.451 2.232 1.00 1.36 H new ATOM 0 HB3 ALA A 85 13.969 -0.968 1.559 1.00 1.36 H new