USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 473 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 24 ASN : amide:sc= -6.1! C(o=-9.2!,f=-22!) USER MOD Set 1.2: A 56 GLN : amide:sc= -3.12 K(o=-9.2,f=-21!) USER MOD Set 2.1: A 10 GLN :FLIP amide:sc= -3.85! C(o=-8.2!,f=-1.9!) USER MOD Set 2.2: A 42 SER OG : rot -113:sc= 1.96 USER MOD Single : A 0 SER OG : rot 180:sc= 0 USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN :FLIP amide:sc= 0.326 F(o=-3.1,f=0.33) USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.139) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.665 K(o=-0.67,f=-5.8!) USER MOD Single : A 12 ASN : amide:sc= -0.186 X(o=-0.19,f=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -9.17! C(o=-10!,f=-9.2!) USER MOD Single : A 22 ASN :FLIP amide:sc= -3.58! C(o=-6.2!,f=-3.6!) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.0958 F(o=-1.2,f=-0.096) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.155 X(o=-0.16,f=-0.16) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.371 X(o=-0.37,f=0) USER MOD Single : A 44 ASN :FLIP amide:sc= 0.732 F(o=-0.42,f=0.73) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -2.6! C(o=-2.6!,f=-10!) USER MOD Single : A 59 LYS NZ :NH3+ 164:sc=-0.00704 (180deg=-0.107) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 83.437 -3.982 11.218 1.00 0.00 N ATOM 2 CA GLY A -1 82.372 -4.407 10.269 1.00 0.00 C ATOM 3 C GLY A -1 82.923 -4.785 8.907 1.00 0.00 C ATOM 4 O GLY A -1 82.789 -4.030 7.945 1.00 0.00 O ATOM 0 H1 GLY A -1 83.008 -3.735 12.133 1.00 0.00 H new ATOM 0 H2 GLY A -1 84.114 -4.760 11.352 1.00 0.00 H new ATOM 0 H3 GLY A -1 83.934 -3.153 10.833 1.00 0.00 H new ATOM 0 HA2 GLY A -1 81.835 -5.257 10.689 1.00 0.00 H new ATOM 0 HA3 GLY A -1 81.650 -3.599 10.153 1.00 0.00 H new ATOM 10 N SER A 0 83.544 -5.958 8.827 1.00 0.00 N ATOM 11 CA SER A 0 84.120 -6.438 7.574 1.00 0.00 C ATOM 12 C SER A 0 83.562 -7.813 7.214 1.00 0.00 C ATOM 13 O SER A 0 83.051 -8.527 8.077 1.00 0.00 O ATOM 14 CB SER A 0 85.644 -6.507 7.685 1.00 0.00 C ATOM 15 OG SER A 0 86.260 -6.209 6.444 1.00 0.00 O ATOM 0 H SER A 0 83.662 -6.594 9.615 1.00 0.00 H new ATOM 0 HA SER A 0 83.851 -5.737 6.784 1.00 0.00 H new ATOM 0 HB2 SER A 0 85.989 -5.804 8.444 1.00 0.00 H new ATOM 0 HB3 SER A 0 85.943 -7.502 8.013 1.00 0.00 H new ATOM 0 HG SER A 0 87.234 -6.258 6.542 1.00 0.00 H new ATOM 21 N THR A 1 83.650 -8.177 5.936 1.00 0.00 N ATOM 22 CA THR A 1 83.141 -9.464 5.474 1.00 0.00 C ATOM 23 C THR A 1 84.256 -10.326 4.884 1.00 0.00 C ATOM 24 O THR A 1 84.616 -11.360 5.446 1.00 0.00 O ATOM 25 CB THR A 1 82.039 -9.255 4.429 1.00 0.00 C ATOM 26 OG1 THR A 1 81.941 -7.889 4.065 1.00 0.00 O ATOM 27 CG2 THR A 1 80.673 -9.701 4.900 1.00 0.00 C ATOM 0 H THR A 1 84.068 -7.600 5.206 1.00 0.00 H new ATOM 0 HA THR A 1 82.728 -9.986 6.337 1.00 0.00 H new ATOM 0 HB THR A 1 82.332 -9.870 3.578 1.00 0.00 H new ATOM 0 HG1 THR A 1 81.233 -7.779 3.396 1.00 0.00 H new ATOM 0 HG21 THR A 1 79.941 -9.525 4.112 1.00 0.00 H new ATOM 0 HG22 THR A 1 80.700 -10.764 5.139 1.00 0.00 H new ATOM 0 HG23 THR A 1 80.392 -9.136 5.789 1.00 0.00 H new ATOM 35 N ALA A 2 84.794 -9.890 3.744 1.00 0.00 N ATOM 36 CA ALA A 2 85.867 -10.609 3.054 1.00 0.00 C ATOM 37 C ALA A 2 86.040 -10.066 1.636 1.00 0.00 C ATOM 38 O ALA A 2 85.598 -8.957 1.342 1.00 0.00 O ATOM 39 CB ALA A 2 85.582 -12.108 3.027 1.00 0.00 C ATOM 0 H ALA A 2 84.500 -9.033 3.275 1.00 0.00 H new ATOM 0 HA ALA A 2 86.797 -10.452 3.601 1.00 0.00 H new ATOM 0 HB1 ALA A 2 86.392 -12.623 2.510 1.00 0.00 H new ATOM 0 HB2 ALA A 2 85.507 -12.483 4.048 1.00 0.00 H new ATOM 0 HB3 ALA A 2 84.643 -12.291 2.504 1.00 0.00 H new ATOM 45 N ASP A 3 86.679 -10.846 0.758 1.00 0.00 N ATOM 46 CA ASP A 3 86.900 -10.429 -0.629 1.00 0.00 C ATOM 47 C ASP A 3 87.260 -8.946 -0.704 1.00 0.00 C ATOM 48 O ASP A 3 86.426 -8.120 -1.073 1.00 0.00 O ATOM 49 CB ASP A 3 85.654 -10.713 -1.474 1.00 0.00 C ATOM 50 CG ASP A 3 85.784 -11.988 -2.286 1.00 0.00 C ATOM 51 OD1 ASP A 3 86.372 -11.934 -3.386 1.00 0.00 O ATOM 52 OD2 ASP A 3 85.297 -13.040 -1.821 1.00 0.00 O ATOM 0 H ASP A 3 87.052 -11.768 0.984 1.00 0.00 H new ATOM 0 HA ASP A 3 87.737 -11.004 -1.026 1.00 0.00 H new ATOM 0 HB2 ASP A 3 84.785 -10.789 -0.821 1.00 0.00 H new ATOM 0 HB3 ASP A 3 85.475 -9.874 -2.146 1.00 0.00 H new ATOM 57 N ASN A 4 88.518 -8.641 -0.366 1.00 0.00 N ATOM 58 CA ASN A 4 89.052 -7.266 -0.386 1.00 0.00 C ATOM 59 C ASN A 4 87.936 -6.216 -0.439 1.00 0.00 C ATOM 60 O ASN A 4 87.977 -5.293 -1.253 1.00 0.00 O ATOM 61 CB ASN A 4 89.982 -7.087 -1.588 1.00 0.00 C ATOM 62 CG ASN A 4 90.855 -5.853 -1.471 1.00 0.00 C ATOM 63 OD1 ASN A 4 92.156 -6.063 -1.307 1.00 0.00 O flip ATOM 64 ND2 ASN A 4 90.368 -4.725 -1.530 1.00 0.00 N flip ATOM 0 H ASN A 4 89.200 -9.340 -0.069 1.00 0.00 H new ATOM 0 HA ASN A 4 89.606 -7.116 0.541 1.00 0.00 H new ATOM 0 HB2 ASN A 4 90.616 -7.968 -1.686 1.00 0.00 H new ATOM 0 HB3 ASN A 4 89.385 -7.020 -2.498 1.00 0.00 H new ATOM 0 HD21 ASN A 4 89.363 -4.610 -1.657 1.00 0.00 H new ATOM 0 HD22 ASN A 4 90.970 -3.905 -1.452 1.00 0.00 H new ATOM 71 N LYS A 5 86.923 -6.387 0.405 1.00 0.00 N ATOM 72 CA LYS A 5 85.779 -5.482 0.421 1.00 0.00 C ATOM 73 C LYS A 5 86.049 -4.210 1.218 1.00 0.00 C ATOM 74 O LYS A 5 85.275 -3.850 2.106 1.00 0.00 O ATOM 75 CB LYS A 5 84.550 -6.199 0.983 1.00 0.00 C ATOM 76 CG LYS A 5 83.238 -5.516 0.635 1.00 0.00 C ATOM 77 CD LYS A 5 82.814 -5.815 -0.797 1.00 0.00 C ATOM 78 CE LYS A 5 82.694 -4.545 -1.627 1.00 0.00 C ATOM 79 NZ LYS A 5 83.714 -4.491 -2.712 1.00 0.00 N ATOM 0 H LYS A 5 86.871 -7.144 1.087 1.00 0.00 H new ATOM 0 HA LYS A 5 85.594 -5.183 -0.611 1.00 0.00 H new ATOM 0 HB2 LYS A 5 84.530 -7.221 0.604 1.00 0.00 H new ATOM 0 HB3 LYS A 5 84.641 -6.263 2.067 1.00 0.00 H new ATOM 0 HG2 LYS A 5 82.460 -5.849 1.322 1.00 0.00 H new ATOM 0 HG3 LYS A 5 83.341 -4.439 0.767 1.00 0.00 H new ATOM 0 HD2 LYS A 5 83.540 -6.484 -1.259 1.00 0.00 H new ATOM 0 HD3 LYS A 5 81.857 -6.337 -0.791 1.00 0.00 H new ATOM 0 HE2 LYS A 5 81.697 -4.490 -2.063 1.00 0.00 H new ATOM 0 HE3 LYS A 5 82.807 -3.676 -0.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 83.441 -3.770 -3.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 84.640 -4.247 -2.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 83.774 -5.419 -3.178 1.00 0.00 H new ATOM 93 N PHE A 6 87.137 -3.520 0.890 1.00 0.00 N ATOM 94 CA PHE A 6 87.485 -2.278 1.569 1.00 0.00 C ATOM 95 C PHE A 6 86.269 -1.359 1.666 1.00 0.00 C ATOM 96 O PHE A 6 85.392 -1.384 0.804 1.00 0.00 O ATOM 97 CB PHE A 6 88.624 -1.579 0.822 1.00 0.00 C ATOM 98 CG PHE A 6 89.905 -2.374 0.789 1.00 0.00 C ATOM 99 CD1 PHE A 6 90.052 -3.524 1.552 1.00 0.00 C ATOM 100 CD2 PHE A 6 90.966 -1.964 -0.003 1.00 0.00 C ATOM 101 CE1 PHE A 6 91.227 -4.246 1.525 1.00 0.00 C ATOM 102 CE2 PHE A 6 92.146 -2.684 -0.032 1.00 0.00 C ATOM 103 CZ PHE A 6 92.277 -3.827 0.734 1.00 0.00 C ATOM 0 H PHE A 6 87.791 -3.800 0.159 1.00 0.00 H new ATOM 0 HA PHE A 6 87.816 -2.512 2.581 1.00 0.00 H new ATOM 0 HB2 PHE A 6 88.306 -1.377 -0.201 1.00 0.00 H new ATOM 0 HB3 PHE A 6 88.817 -0.615 1.292 1.00 0.00 H new ATOM 0 HD1 PHE A 6 89.236 -3.858 2.175 1.00 0.00 H new ATOM 0 HD2 PHE A 6 90.870 -1.072 -0.604 1.00 0.00 H new ATOM 0 HE1 PHE A 6 91.325 -5.140 2.123 1.00 0.00 H new ATOM 0 HE2 PHE A 6 92.965 -2.353 -0.653 1.00 0.00 H new ATOM 0 HZ PHE A 6 93.198 -4.390 0.713 1.00 0.00 H new ATOM 113 N ASN A 7 86.213 -0.566 2.728 1.00 0.00 N ATOM 114 CA ASN A 7 85.092 0.341 2.942 1.00 0.00 C ATOM 115 C ASN A 7 85.573 1.778 3.119 1.00 0.00 C ATOM 116 O ASN A 7 86.688 2.119 2.735 1.00 0.00 O ATOM 117 CB ASN A 7 84.295 -0.109 4.170 1.00 0.00 C ATOM 118 CG ASN A 7 84.018 -1.600 4.159 1.00 0.00 C ATOM 119 OD1 ASN A 7 84.688 -2.373 4.844 1.00 0.00 O ATOM 120 ND2 ASN A 7 83.028 -2.011 3.376 1.00 0.00 N ATOM 0 H ASN A 7 86.929 -0.532 3.454 1.00 0.00 H new ATOM 0 HA ASN A 7 84.449 0.311 2.063 1.00 0.00 H new ATOM 0 HB2 ASN A 7 84.847 0.150 5.074 1.00 0.00 H new ATOM 0 HB3 ASN A 7 83.351 0.434 4.207 1.00 0.00 H new ATOM 0 HD21 ASN A 7 82.796 -3.003 3.325 1.00 0.00 H new ATOM 0 HD22 ASN A 7 82.499 -1.335 2.825 1.00 0.00 H new ATOM 127 N LYS A 8 84.725 2.618 3.702 1.00 0.00 N ATOM 128 CA LYS A 8 85.071 4.016 3.924 1.00 0.00 C ATOM 129 C LYS A 8 86.397 4.127 4.675 1.00 0.00 C ATOM 130 O LYS A 8 87.207 5.012 4.398 1.00 0.00 O ATOM 131 CB LYS A 8 83.962 4.725 4.712 1.00 0.00 C ATOM 132 CG LYS A 8 82.550 4.354 4.272 1.00 0.00 C ATOM 133 CD LYS A 8 82.386 4.448 2.761 1.00 0.00 C ATOM 134 CE LYS A 8 81.149 5.249 2.380 1.00 0.00 C ATOM 135 NZ LYS A 8 79.891 4.525 2.713 1.00 0.00 N ATOM 0 H LYS A 8 83.795 2.355 4.029 1.00 0.00 H new ATOM 0 HA LYS A 8 85.176 4.500 2.953 1.00 0.00 H new ATOM 0 HB2 LYS A 8 84.075 4.489 5.770 1.00 0.00 H new ATOM 0 HB3 LYS A 8 84.091 5.803 4.611 1.00 0.00 H new ATOM 0 HG2 LYS A 8 82.322 3.340 4.600 1.00 0.00 H new ATOM 0 HG3 LYS A 8 81.832 5.015 4.757 1.00 0.00 H new ATOM 0 HD2 LYS A 8 83.270 4.915 2.327 1.00 0.00 H new ATOM 0 HD3 LYS A 8 82.315 3.445 2.339 1.00 0.00 H new ATOM 0 HE2 LYS A 8 81.164 6.207 2.899 1.00 0.00 H new ATOM 0 HE3 LYS A 8 81.171 5.464 1.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 79.073 5.105 2.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 79.864 3.622 2.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 79.856 4.342 3.736 1.00 0.00 H new ATOM 149 N GLU A 9 86.613 3.220 5.624 1.00 0.00 N ATOM 150 CA GLU A 9 87.842 3.216 6.412 1.00 0.00 C ATOM 151 C GLU A 9 89.014 2.612 5.637 1.00 0.00 C ATOM 152 O GLU A 9 90.094 3.202 5.576 1.00 0.00 O ATOM 153 CB GLU A 9 87.636 2.442 7.715 1.00 0.00 C ATOM 154 CG GLU A 9 88.536 2.913 8.846 1.00 0.00 C ATOM 155 CD GLU A 9 88.560 1.949 10.016 1.00 0.00 C ATOM 156 OE1 GLU A 9 89.197 0.882 9.892 1.00 0.00 O ATOM 157 OE2 GLU A 9 87.944 2.262 11.056 1.00 0.00 O ATOM 0 H GLU A 9 85.954 2.480 5.866 1.00 0.00 H new ATOM 0 HA GLU A 9 88.085 4.254 6.637 1.00 0.00 H new ATOM 0 HB2 GLU A 9 86.595 2.537 8.025 1.00 0.00 H new ATOM 0 HB3 GLU A 9 87.818 1.383 7.533 1.00 0.00 H new ATOM 0 HG2 GLU A 9 89.550 3.044 8.468 1.00 0.00 H new ATOM 0 HG3 GLU A 9 88.197 3.889 9.192 1.00 0.00 H new ATOM 164 N GLN A 10 88.808 1.423 5.070 1.00 0.00 N ATOM 165 CA GLN A 10 89.857 0.724 4.326 1.00 0.00 C ATOM 166 C GLN A 10 90.113 1.346 2.952 1.00 0.00 C ATOM 167 O GLN A 10 91.258 1.610 2.586 1.00 0.00 O ATOM 168 CB GLN A 10 89.466 -0.748 4.159 1.00 0.00 C ATOM 169 CG GLN A 10 90.648 -1.697 4.051 1.00 0.00 C ATOM 170 CD GLN A 10 90.379 -3.036 4.714 1.00 0.00 C ATOM 171 OE1 GLN A 10 91.231 -4.018 4.440 1.00 0.00 O flip ATOM 172 NE2 GLN A 10 89.415 -3.186 5.465 1.00 0.00 N flip ATOM 0 H GLN A 10 87.921 0.922 5.112 1.00 0.00 H new ATOM 0 HA GLN A 10 90.780 0.812 4.899 1.00 0.00 H new ATOM 0 HB2 GLN A 10 88.850 -1.047 5.007 1.00 0.00 H new ATOM 0 HB3 GLN A 10 88.850 -0.850 3.266 1.00 0.00 H new ATOM 0 HG2 GLN A 10 90.887 -1.857 3.000 1.00 0.00 H new ATOM 0 HG3 GLN A 10 91.523 -1.237 4.510 1.00 0.00 H new ATOM 0 HE21 GLN A 10 88.785 -2.405 5.648 1.00 0.00 H new ATOM 0 HE22 GLN A 10 89.246 -4.091 5.904 1.00 0.00 H new ATOM 181 N GLN A 11 89.047 1.549 2.186 1.00 0.00 N ATOM 182 CA GLN A 11 89.161 2.105 0.839 1.00 0.00 C ATOM 183 C GLN A 11 89.898 3.442 0.830 1.00 0.00 C ATOM 184 O GLN A 11 90.667 3.725 -0.091 1.00 0.00 O ATOM 185 CB GLN A 11 87.772 2.279 0.224 1.00 0.00 C ATOM 186 CG GLN A 11 87.804 2.593 -1.263 1.00 0.00 C ATOM 187 CD GLN A 11 87.597 4.067 -1.552 1.00 0.00 C ATOM 188 OE1 GLN A 11 88.134 4.929 -0.857 1.00 0.00 O ATOM 189 NE2 GLN A 11 86.815 4.364 -2.584 1.00 0.00 N ATOM 0 H GLN A 11 88.092 1.337 2.474 1.00 0.00 H new ATOM 0 HA GLN A 11 89.743 1.401 0.245 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.196 1.367 0.383 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.250 3.081 0.746 1.00 0.00 H new ATOM 0 HG2 GLN A 11 88.761 2.276 -1.677 1.00 0.00 H new ATOM 0 HG3 GLN A 11 87.031 2.015 -1.769 1.00 0.00 H new ATOM 0 HE21 GLN A 11 86.390 3.617 -3.133 1.00 0.00 H new ATOM 0 HE22 GLN A 11 86.640 5.339 -2.827 1.00 0.00 H new ATOM 198 N ASN A 12 89.672 4.261 1.853 1.00 0.00 N ATOM 199 CA ASN A 12 90.329 5.564 1.936 1.00 0.00 C ATOM 200 C ASN A 12 91.839 5.407 1.792 1.00 0.00 C ATOM 201 O ASN A 12 92.534 6.319 1.335 1.00 0.00 O ATOM 202 CB ASN A 12 89.995 6.240 3.269 1.00 0.00 C ATOM 203 CG ASN A 12 90.691 7.578 3.434 1.00 0.00 C ATOM 204 OD1 ASN A 12 91.295 7.854 4.471 1.00 0.00 O ATOM 205 ND2 ASN A 12 90.608 8.419 2.409 1.00 0.00 N ATOM 0 H ASN A 12 89.045 4.050 2.630 1.00 0.00 H new ATOM 0 HA ASN A 12 89.964 6.190 1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 12 88.917 6.384 3.339 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.283 5.581 4.089 1.00 0.00 H new ATOM 0 HD21 ASN A 12 91.055 9.334 2.463 1.00 0.00 H new ATOM 0 HD22 ASN A 12 90.097 8.149 1.568 1.00 0.00 H new ATOM 212 N ALA A 13 92.339 4.241 2.183 1.00 0.00 N ATOM 213 CA ALA A 13 93.760 3.952 2.101 1.00 0.00 C ATOM 214 C ALA A 13 94.293 4.164 0.687 1.00 0.00 C ATOM 215 O ALA A 13 95.365 4.732 0.511 1.00 0.00 O ATOM 216 CB ALA A 13 94.034 2.528 2.559 1.00 0.00 C ATOM 0 H ALA A 13 91.776 3.479 2.561 1.00 0.00 H new ATOM 0 HA ALA A 13 94.281 4.646 2.761 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.103 2.324 2.493 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.705 2.408 3.591 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.491 1.830 1.922 1.00 0.00 H new ATOM 222 N PHE A 14 93.567 3.670 -0.317 1.00 0.00 N ATOM 223 CA PHE A 14 94.008 3.763 -1.712 1.00 0.00 C ATOM 224 C PHE A 14 94.344 5.187 -2.116 1.00 0.00 C ATOM 225 O PHE A 14 95.460 5.468 -2.550 1.00 0.00 O ATOM 226 CB PHE A 14 92.869 3.252 -2.594 1.00 0.00 C ATOM 227 CG PHE A 14 93.114 3.314 -4.080 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.345 2.982 -4.623 1.00 0.00 C ATOM 229 CD2 PHE A 14 92.092 3.693 -4.935 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.548 3.030 -5.991 1.00 0.00 C ATOM 231 CE2 PHE A 14 92.289 3.739 -6.302 1.00 0.00 C ATOM 232 CZ PHE A 14 93.519 3.407 -6.830 1.00 0.00 C ATOM 0 H PHE A 14 92.670 3.201 -0.191 1.00 0.00 H new ATOM 0 HA PHE A 14 94.914 3.169 -1.831 1.00 0.00 H new ATOM 0 HB2 PHE A 14 92.660 2.218 -2.322 1.00 0.00 H new ATOM 0 HB3 PHE A 14 91.972 3.829 -2.368 1.00 0.00 H new ATOM 0 HD1 PHE A 14 95.154 2.683 -3.972 1.00 0.00 H new ATOM 0 HD2 PHE A 14 91.127 3.956 -4.527 1.00 0.00 H new ATOM 0 HE1 PHE A 14 95.513 2.772 -6.403 1.00 0.00 H new ATOM 0 HE2 PHE A 14 91.481 4.034 -6.955 1.00 0.00 H new ATOM 0 HZ PHE A 14 93.677 3.442 -7.898 1.00 0.00 H new ATOM 242 N TRP A 15 93.391 6.084 -1.968 1.00 0.00 N ATOM 243 CA TRP A 15 93.622 7.480 -2.324 1.00 0.00 C ATOM 244 C TRP A 15 94.793 8.049 -1.523 1.00 0.00 C ATOM 245 O TRP A 15 95.676 8.695 -2.076 1.00 0.00 O ATOM 246 CB TRP A 15 92.366 8.315 -2.086 1.00 0.00 C ATOM 247 CG TRP A 15 91.688 8.742 -3.352 1.00 0.00 C ATOM 248 CD1 TRP A 15 91.425 7.968 -4.446 1.00 0.00 C ATOM 249 CD2 TRP A 15 91.190 10.050 -3.656 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.792 8.715 -5.411 1.00 0.00 N ATOM 251 CE2 TRP A 15 90.636 9.996 -4.949 1.00 0.00 C ATOM 252 CE3 TRP A 15 91.157 11.262 -2.959 1.00 0.00 C ATOM 253 CZ2 TRP A 15 90.057 11.106 -5.558 1.00 0.00 C ATOM 254 CZ3 TRP A 15 90.582 12.363 -3.566 1.00 0.00 C ATOM 255 CH2 TRP A 15 90.038 12.278 -4.853 1.00 0.00 C ATOM 0 H TRP A 15 92.458 5.881 -1.609 1.00 0.00 H new ATOM 0 HA TRP A 15 93.869 7.523 -3.385 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.664 7.739 -1.483 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.631 9.200 -1.508 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.677 6.922 -4.539 1.00 0.00 H new ATOM 0 HE1 TRP A 15 90.488 8.372 -6.322 1.00 0.00 H new ATOM 0 HE3 TRP A 15 91.573 11.336 -1.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 89.638 11.044 -6.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 90.552 13.305 -3.038 1.00 0.00 H new ATOM 0 HH2 TRP A 15 89.594 13.156 -5.299 1.00 0.00 H new ATOM 266 N GLU A 16 94.787 7.786 -0.220 1.00 0.00 N ATOM 267 CA GLU A 16 95.842 8.249 0.686 1.00 0.00 C ATOM 268 C GLU A 16 97.208 7.657 0.319 1.00 0.00 C ATOM 269 O GLU A 16 98.251 8.283 0.534 1.00 0.00 O ATOM 270 CB GLU A 16 95.490 7.893 2.132 1.00 0.00 C ATOM 271 CG GLU A 16 95.569 9.075 3.084 1.00 0.00 C ATOM 272 CD GLU A 16 94.599 10.182 2.721 1.00 0.00 C ATOM 273 OE1 GLU A 16 94.934 10.999 1.837 1.00 0.00 O ATOM 274 OE2 GLU A 16 93.505 10.233 3.321 1.00 0.00 O ATOM 0 H GLU A 16 94.054 7.247 0.241 1.00 0.00 H new ATOM 0 HA GLU A 16 95.910 9.332 0.585 1.00 0.00 H new ATOM 0 HB2 GLU A 16 94.482 7.480 2.161 1.00 0.00 H new ATOM 0 HB3 GLU A 16 96.165 7.111 2.480 1.00 0.00 H new ATOM 0 HG2 GLU A 16 95.362 8.734 4.098 1.00 0.00 H new ATOM 0 HG3 GLU A 16 96.584 9.471 3.082 1.00 0.00 H new ATOM 281 N ILE A 17 97.179 6.490 -0.317 1.00 0.00 N ATOM 282 CA ILE A 17 98.405 5.858 -0.791 1.00 0.00 C ATOM 283 C ILE A 17 98.852 6.547 -2.067 1.00 0.00 C ATOM 284 O ILE A 17 99.997 6.969 -2.195 1.00 0.00 O ATOM 285 CB ILE A 17 98.265 4.339 -1.049 1.00 0.00 C ATOM 286 CG1 ILE A 17 97.886 3.581 0.233 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.573 3.788 -1.607 1.00 0.00 C ATOM 288 CD1 ILE A 17 98.278 4.287 1.516 1.00 0.00 C ATOM 0 H ILE A 17 96.327 5.966 -0.515 1.00 0.00 H new ATOM 0 HA ILE A 17 99.145 5.968 0.002 1.00 0.00 H new ATOM 0 HB ILE A 17 97.464 4.194 -1.774 1.00 0.00 H new ATOM 0 HG12 ILE A 17 96.809 3.416 0.238 1.00 0.00 H new ATOM 0 HG13 ILE A 17 98.359 2.599 0.214 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.470 2.718 -1.787 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.810 4.292 -2.544 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.375 3.959 -0.890 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.974 3.683 2.371 1.00 0.00 H new ATOM 0 HD12 ILE A 17 99.359 4.428 1.538 1.00 0.00 H new ATOM 0 HD13 ILE A 17 97.784 5.258 1.563 1.00 0.00 H new ATOM 300 N LEU A 18 97.915 6.660 -2.999 1.00 0.00 N ATOM 301 CA LEU A 18 98.157 7.306 -4.279 1.00 0.00 C ATOM 302 C LEU A 18 98.428 8.786 -4.082 1.00 0.00 C ATOM 303 O LEU A 18 99.116 9.426 -4.877 1.00 0.00 O ATOM 304 CB LEU A 18 96.931 7.128 -5.171 1.00 0.00 C ATOM 305 CG LEU A 18 96.899 5.825 -5.960 1.00 0.00 C ATOM 306 CD1 LEU A 18 98.126 5.709 -6.852 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.816 4.653 -5.002 1.00 0.00 C ATOM 0 H LEU A 18 96.965 6.305 -2.887 1.00 0.00 H new ATOM 0 HA LEU A 18 99.028 6.849 -4.748 1.00 0.00 H new ATOM 0 HB2 LEU A 18 96.037 7.183 -4.550 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.885 7.962 -5.871 1.00 0.00 H new ATOM 0 HG LEU A 18 96.018 5.818 -6.602 1.00 0.00 H new ATOM 0 HD11 LEU A 18 98.085 4.772 -7.407 1.00 0.00 H new ATOM 0 HD12 LEU A 18 98.148 6.545 -7.551 1.00 0.00 H new ATOM 0 HD13 LEU A 18 99.026 5.727 -6.237 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.793 3.722 -5.568 1.00 0.00 H new ATOM 0 HD22 LEU A 18 97.686 4.658 -4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.909 4.736 -4.403 1.00 0.00 H new ATOM 319 N HIS A 19 97.865 9.316 -3.012 1.00 0.00 N ATOM 320 CA HIS A 19 98.006 10.715 -2.669 1.00 0.00 C ATOM 321 C HIS A 19 99.436 11.032 -2.228 1.00 0.00 C ATOM 322 O HIS A 19 100.131 11.790 -2.902 1.00 0.00 O ATOM 323 CB HIS A 19 96.975 11.057 -1.574 1.00 0.00 C ATOM 324 CG HIS A 19 97.397 12.091 -0.574 1.00 0.00 C ATOM 325 ND1 HIS A 19 97.988 11.958 0.638 1.00 0.00 N flip ATOM 326 CD2 HIS A 19 97.191 13.443 -0.752 1.00 0.00 C flip ATOM 327 CE1 HIS A 19 98.125 13.219 1.163 1.00 0.00 C flip ATOM 328 NE2 HIS A 19 97.637 14.097 0.306 1.00 0.00 N flip ATOM 0 H HIS A 19 97.295 8.784 -2.355 1.00 0.00 H new ATOM 0 HA HIS A 19 97.812 11.334 -3.545 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.061 11.400 -2.058 1.00 0.00 H new ATOM 0 HB3 HIS A 19 96.727 10.141 -1.037 1.00 0.00 H new ATOM 0 HD2 HIS A 19 96.736 13.896 -1.620 1.00 0.00 H new ATOM 0 HE1 HIS A 19 98.562 13.455 2.122 1.00 0.00 H new ATOM 0 HE2 HIS A 19 97.609 15.108 0.438 1.00 0.00 H new ATOM 337 N LEU A 20 99.855 10.447 -1.095 1.00 0.00 N ATOM 338 CA LEU A 20 101.203 10.660 -0.518 1.00 0.00 C ATOM 339 C LEU A 20 102.055 11.695 -1.293 1.00 0.00 C ATOM 340 O LEU A 20 103.170 11.404 -1.780 1.00 0.00 O ATOM 341 CB LEU A 20 101.936 9.321 -0.363 1.00 0.00 C ATOM 342 CG LEU A 20 101.198 8.287 0.498 1.00 0.00 C ATOM 343 CD1 LEU A 20 102.127 7.151 0.893 1.00 0.00 C ATOM 344 CD2 LEU A 20 100.604 8.941 1.740 1.00 0.00 C ATOM 0 H LEU A 20 99.273 9.812 -0.549 1.00 0.00 H new ATOM 0 HA LEU A 20 101.055 11.096 0.470 1.00 0.00 H new ATOM 0 HB2 LEU A 20 102.105 8.897 -1.353 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.917 9.507 0.075 1.00 0.00 H new ATOM 0 HG LEU A 20 100.383 7.875 -0.098 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.582 6.430 1.503 1.00 0.00 H new ATOM 0 HD12 LEU A 20 102.501 6.658 -0.004 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.966 7.549 1.464 1.00 0.00 H new ATOM 0 HD21 LEU A 20 100.086 8.189 2.335 1.00 0.00 H new ATOM 0 HD22 LEU A 20 101.402 9.386 2.334 1.00 0.00 H new ATOM 0 HD23 LEU A 20 99.899 9.716 1.441 1.00 0.00 H new ATOM 356 N PRO A 21 101.554 12.951 -1.383 1.00 0.00 N ATOM 357 CA PRO A 21 102.255 14.024 -2.076 1.00 0.00 C ATOM 358 C PRO A 21 103.678 14.153 -1.606 1.00 0.00 C ATOM 359 O PRO A 21 103.943 14.834 -0.619 1.00 0.00 O ATOM 360 CB PRO A 21 101.462 15.282 -1.719 1.00 0.00 C ATOM 361 CG PRO A 21 100.100 14.788 -1.391 1.00 0.00 C ATOM 362 CD PRO A 21 100.290 13.426 -0.786 1.00 0.00 C ATOM 0 HA PRO A 21 102.311 13.843 -3.149 1.00 0.00 H new ATOM 0 HB2 PRO A 21 101.908 15.805 -0.873 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.439 15.985 -2.552 1.00 0.00 H new ATOM 0 HG2 PRO A 21 99.599 15.459 -0.693 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.478 14.735 -2.285 1.00 0.00 H new ATOM 0 HD2 PRO A 21 100.355 13.476 0.301 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.460 12.762 -1.026 1.00 0.00 H new ATOM 370 N ASN A 22 104.585 13.516 -2.344 1.00 0.00 N ATOM 371 CA ASN A 22 106.016 13.556 -2.054 1.00 0.00 C ATOM 372 C ASN A 22 106.571 12.156 -2.039 1.00 0.00 C ATOM 373 O ASN A 22 107.532 11.861 -2.749 1.00 0.00 O ATOM 374 CB ASN A 22 106.346 14.247 -0.724 1.00 0.00 C ATOM 375 CG ASN A 22 106.405 15.758 -0.857 1.00 0.00 C ATOM 376 OD1 ASN A 22 107.089 16.411 0.075 1.00 0.00 O flip ATOM 377 ND2 ASN A 22 105.841 16.332 -1.789 1.00 0.00 N flip ATOM 0 H ASN A 22 104.347 12.956 -3.163 1.00 0.00 H new ATOM 0 HA ASN A 22 106.478 14.147 -2.845 1.00 0.00 H new ATOM 0 HB2 ASN A 22 105.594 13.979 0.018 1.00 0.00 H new ATOM 0 HB3 ASN A 22 107.303 13.880 -0.354 1.00 0.00 H new ATOM 0 HD21 ASN A 22 105.326 15.792 -2.484 1.00 0.00 H new ATOM 0 HD22 ASN A 22 105.889 17.348 -1.866 1.00 0.00 H new ATOM 384 N LEU A 23 105.991 11.299 -1.198 1.00 0.00 N ATOM 385 CA LEU A 23 106.475 9.932 -1.074 1.00 0.00 C ATOM 386 C LEU A 23 106.960 9.417 -2.418 1.00 0.00 C ATOM 387 O LEU A 23 106.386 9.743 -3.457 1.00 0.00 O ATOM 388 CB LEU A 23 105.386 9.011 -0.515 1.00 0.00 C ATOM 389 CG LEU A 23 105.845 7.578 -0.211 1.00 0.00 C ATOM 390 CD1 LEU A 23 106.003 7.361 1.286 1.00 0.00 C ATOM 391 CD2 LEU A 23 104.861 6.572 -0.779 1.00 0.00 C ATOM 0 H LEU A 23 105.196 11.527 -0.601 1.00 0.00 H new ATOM 0 HA LEU A 23 107.311 9.933 -0.375 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.992 9.453 0.400 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.564 8.970 -1.229 1.00 0.00 H new ATOM 0 HG LEU A 23 106.815 7.431 -0.685 1.00 0.00 H new ATOM 0 HD11 LEU A 23 106.329 6.338 1.473 1.00 0.00 H new ATOM 0 HD12 LEU A 23 106.746 8.056 1.678 1.00 0.00 H new ATOM 0 HD13 LEU A 23 105.048 7.534 1.782 1.00 0.00 H new ATOM 0 HD21 LEU A 23 105.203 5.562 -0.554 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.879 6.731 -0.332 1.00 0.00 H new ATOM 0 HD23 LEU A 23 104.793 6.700 -1.859 1.00 0.00 H new ATOM 403 N ASN A 24 107.987 8.584 -2.394 1.00 0.00 N ATOM 404 CA ASN A 24 108.483 8.013 -3.632 1.00 0.00 C ATOM 405 C ASN A 24 107.345 7.208 -4.228 1.00 0.00 C ATOM 406 O ASN A 24 106.863 6.263 -3.610 1.00 0.00 O ATOM 407 CB ASN A 24 109.736 7.150 -3.417 1.00 0.00 C ATOM 408 CG ASN A 24 109.727 6.380 -2.111 1.00 0.00 C ATOM 409 OD1 ASN A 24 109.037 6.745 -1.160 1.00 0.00 O ATOM 410 ND2 ASN A 24 110.500 5.302 -2.058 1.00 0.00 N ATOM 0 H ASN A 24 108.483 8.294 -1.551 1.00 0.00 H new ATOM 0 HA ASN A 24 108.797 8.805 -4.312 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.828 6.445 -4.244 1.00 0.00 H new ATOM 0 HB3 ASN A 24 110.617 7.791 -3.445 1.00 0.00 H new ATOM 0 HD21 ASN A 24 110.537 4.742 -1.206 1.00 0.00 H new ATOM 0 HD22 ASN A 24 111.057 5.033 -2.869 1.00 0.00 H new ATOM 417 N GLU A 25 106.870 7.609 -5.398 1.00 0.00 N ATOM 418 CA GLU A 25 105.741 6.935 -6.018 1.00 0.00 C ATOM 419 C GLU A 25 105.990 5.431 -6.166 1.00 0.00 C ATOM 420 O GLU A 25 105.049 4.644 -6.227 1.00 0.00 O ATOM 421 CB GLU A 25 105.404 7.613 -7.344 1.00 0.00 C ATOM 422 CG GLU A 25 106.524 7.541 -8.369 1.00 0.00 C ATOM 423 CD GLU A 25 106.619 6.182 -9.035 1.00 0.00 C ATOM 424 OE1 GLU A 25 105.775 5.888 -9.907 1.00 0.00 O ATOM 425 OE2 GLU A 25 107.538 5.412 -8.684 1.00 0.00 O ATOM 0 H GLU A 25 107.246 8.392 -5.933 1.00 0.00 H new ATOM 0 HA GLU A 25 104.872 7.025 -5.366 1.00 0.00 H new ATOM 0 HB2 GLU A 25 104.510 7.150 -7.762 1.00 0.00 H new ATOM 0 HB3 GLU A 25 105.162 8.659 -7.156 1.00 0.00 H new ATOM 0 HG2 GLU A 25 106.364 8.304 -9.131 1.00 0.00 H new ATOM 0 HG3 GLU A 25 107.472 7.770 -7.882 1.00 0.00 H new ATOM 432 N GLU A 26 107.258 5.033 -6.142 1.00 0.00 N ATOM 433 CA GLU A 26 107.627 3.618 -6.184 1.00 0.00 C ATOM 434 C GLU A 26 107.226 2.990 -4.843 1.00 0.00 C ATOM 435 O GLU A 26 106.859 1.816 -4.751 1.00 0.00 O ATOM 436 CB GLU A 26 109.134 3.463 -6.426 1.00 0.00 C ATOM 437 CG GLU A 26 109.652 2.041 -6.247 1.00 0.00 C ATOM 438 CD GLU A 26 111.109 2.001 -5.829 1.00 0.00 C ATOM 439 OE1 GLU A 26 111.379 2.077 -4.611 1.00 0.00 O ATOM 440 OE2 GLU A 26 111.980 1.892 -6.717 1.00 0.00 O ATOM 0 H GLU A 26 108.052 5.672 -6.094 1.00 0.00 H new ATOM 0 HA GLU A 26 107.112 3.116 -7.003 1.00 0.00 H new ATOM 0 HB2 GLU A 26 109.364 3.797 -7.438 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.670 4.122 -5.743 1.00 0.00 H new ATOM 0 HG2 GLU A 26 109.048 1.530 -5.497 1.00 0.00 H new ATOM 0 HG3 GLU A 26 109.531 1.493 -7.182 1.00 0.00 H new ATOM 447 N GLN A 27 107.219 3.857 -3.835 1.00 0.00 N ATOM 448 CA GLN A 27 106.783 3.505 -2.494 1.00 0.00 C ATOM 449 C GLN A 27 105.261 3.440 -2.467 1.00 0.00 C ATOM 450 O GLN A 27 104.674 2.502 -1.926 1.00 0.00 O ATOM 451 CB GLN A 27 107.299 4.509 -1.469 1.00 0.00 C ATOM 452 CG GLN A 27 107.172 4.033 -0.030 1.00 0.00 C ATOM 453 CD GLN A 27 108.472 3.474 0.518 1.00 0.00 C ATOM 454 OE1 GLN A 27 109.066 4.183 1.472 1.00 0.00 O flip ATOM 455 NE2 GLN A 27 108.936 2.417 0.091 1.00 0.00 N flip ATOM 0 H GLN A 27 107.518 4.828 -3.929 1.00 0.00 H new ATOM 0 HA GLN A 27 107.193 2.530 -2.230 1.00 0.00 H new ATOM 0 HB2 GLN A 27 108.346 4.725 -1.680 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.752 5.445 -1.583 1.00 0.00 H new ATOM 0 HG2 GLN A 27 106.846 4.864 0.596 1.00 0.00 H new ATOM 0 HG3 GLN A 27 106.399 3.267 0.028 1.00 0.00 H new ATOM 0 HE21 GLN A 27 108.447 1.905 -0.643 1.00 0.00 H new ATOM 0 HE22 GLN A 27 109.810 2.053 0.471 1.00 0.00 H new ATOM 464 N ARG A 28 104.626 4.447 -3.081 1.00 0.00 N ATOM 465 CA ARG A 28 103.171 4.501 -3.152 1.00 0.00 C ATOM 466 C ARG A 28 102.655 3.265 -3.882 1.00 0.00 C ATOM 467 O ARG A 28 101.895 2.480 -3.321 1.00 0.00 O ATOM 468 CB ARG A 28 102.701 5.787 -3.863 1.00 0.00 C ATOM 469 CG ARG A 28 102.747 7.027 -2.973 1.00 0.00 C ATOM 470 CD ARG A 28 101.905 8.182 -3.514 1.00 0.00 C ATOM 471 NE ARG A 28 102.730 9.260 -4.058 1.00 0.00 N ATOM 472 CZ ARG A 28 102.938 9.466 -5.358 1.00 0.00 C ATOM 473 NH1 ARG A 28 102.418 8.648 -6.265 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.678 10.493 -5.750 1.00 0.00 N ATOM 0 H ARG A 28 105.100 5.229 -3.532 1.00 0.00 H new ATOM 0 HA ARG A 28 102.767 4.517 -2.140 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.325 5.956 -4.741 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.681 5.643 -4.220 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.395 6.765 -1.975 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.781 7.356 -2.870 1.00 0.00 H new ATOM 0 HD2 ARG A 28 101.238 7.810 -4.291 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.276 8.576 -2.716 1.00 0.00 H new ATOM 0 HE ARG A 28 103.176 9.897 -3.398 1.00 0.00 H new ATOM 0 HH11 ARG A 28 101.853 7.852 -5.969 1.00 0.00 H new ATOM 0 HH12 ARG A 28 102.584 8.815 -7.257 1.00 0.00 H new ATOM 0 HH21 ARG A 28 104.086 11.122 -5.058 1.00 0.00 H new ATOM 0 HH22 ARG A 28 103.840 10.655 -6.744 1.00 0.00 H new ATOM 488 N ASN A 29 103.101 3.085 -5.127 1.00 0.00 N ATOM 489 CA ASN A 29 102.709 1.928 -5.933 1.00 0.00 C ATOM 490 C ASN A 29 102.918 0.635 -5.159 1.00 0.00 C ATOM 491 O ASN A 29 102.012 -0.193 -5.063 1.00 0.00 O ATOM 492 CB ASN A 29 103.513 1.892 -7.234 1.00 0.00 C ATOM 493 CG ASN A 29 102.714 1.329 -8.393 1.00 0.00 C ATOM 494 OD1 ASN A 29 102.938 0.198 -8.825 1.00 0.00 O ATOM 495 ND2 ASN A 29 101.775 2.117 -8.903 1.00 0.00 N ATOM 0 H ASN A 29 103.736 3.728 -5.600 1.00 0.00 H new ATOM 0 HA ASN A 29 101.649 2.022 -6.171 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.844 2.901 -7.481 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.409 1.289 -7.087 1.00 0.00 H new ATOM 0 HD21 ASN A 29 101.205 1.792 -9.684 1.00 0.00 H new ATOM 0 HD22 ASN A 29 101.623 3.048 -8.514 1.00 0.00 H new ATOM 502 N GLY A 30 104.110 0.469 -4.587 1.00 0.00 N ATOM 503 CA GLY A 30 104.383 -0.725 -3.813 1.00 0.00 C ATOM 504 C GLY A 30 103.376 -0.900 -2.695 1.00 0.00 C ATOM 505 O GLY A 30 103.017 -2.021 -2.333 1.00 0.00 O ATOM 0 H GLY A 30 104.881 1.134 -4.646 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.359 -1.597 -4.466 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.388 -0.667 -3.394 1.00 0.00 H new ATOM 509 N PHE A 31 102.910 0.225 -2.159 1.00 0.00 N ATOM 510 CA PHE A 31 101.928 0.218 -1.084 1.00 0.00 C ATOM 511 C PHE A 31 100.551 -0.192 -1.612 1.00 0.00 C ATOM 512 O PHE A 31 99.804 -0.906 -0.943 1.00 0.00 O ATOM 513 CB PHE A 31 101.873 1.597 -0.415 1.00 0.00 C ATOM 514 CG PHE A 31 102.778 1.699 0.781 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.716 0.740 1.775 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.695 2.736 0.911 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.543 0.804 2.877 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.528 2.804 2.013 1.00 0.00 C ATOM 519 CZ PHE A 31 104.452 1.836 2.997 1.00 0.00 C ATOM 0 H PHE A 31 103.200 1.157 -2.455 1.00 0.00 H new ATOM 0 HA PHE A 31 102.229 -0.516 -0.337 1.00 0.00 H new ATOM 0 HB2 PHE A 31 102.151 2.360 -1.142 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.848 1.807 -0.109 1.00 0.00 H new ATOM 0 HD1 PHE A 31 102.009 -0.072 1.687 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.757 3.495 0.145 1.00 0.00 H new ATOM 0 HE1 PHE A 31 103.479 0.048 3.645 1.00 0.00 H new ATOM 0 HE2 PHE A 31 105.238 3.613 2.105 1.00 0.00 H new ATOM 0 HZ PHE A 31 105.102 1.887 3.858 1.00 0.00 H new ATOM 529 N ILE A 32 100.234 0.255 -2.824 1.00 0.00 N ATOM 530 CA ILE A 32 98.951 -0.075 -3.458 1.00 0.00 C ATOM 531 C ILE A 32 98.899 -1.552 -3.822 1.00 0.00 C ATOM 532 O ILE A 32 97.932 -2.251 -3.522 1.00 0.00 O ATOM 533 CB ILE A 32 98.669 0.727 -4.759 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.732 1.795 -5.033 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.273 1.335 -4.718 1.00 0.00 C ATOM 536 CD1 ILE A 32 99.385 3.188 -4.549 1.00 0.00 C ATOM 0 H ILE A 32 100.843 0.846 -3.390 1.00 0.00 H new ATOM 0 HA ILE A 32 98.195 0.189 -2.718 1.00 0.00 H new ATOM 0 HB ILE A 32 98.719 0.023 -5.590 1.00 0.00 H new ATOM 0 HG12 ILE A 32 100.665 1.486 -4.562 1.00 0.00 H new ATOM 0 HG13 ILE A 32 99.915 1.836 -6.107 1.00 0.00 H new ATOM 0 HG21 ILE A 32 97.092 1.893 -5.637 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.533 0.540 -4.624 1.00 0.00 H new ATOM 0 HG23 ILE A 32 97.194 2.007 -3.864 1.00 0.00 H new ATOM 0 HD11 ILE A 32 100.200 3.870 -4.790 1.00 0.00 H new ATOM 0 HD12 ILE A 32 98.472 3.526 -5.039 1.00 0.00 H new ATOM 0 HD13 ILE A 32 99.233 3.171 -3.470 1.00 0.00 H new ATOM 548 N GLN A 33 99.956 -2.009 -4.478 1.00 0.00 N ATOM 549 CA GLN A 33 100.050 -3.404 -4.901 1.00 0.00 C ATOM 550 C GLN A 33 99.966 -4.350 -3.702 1.00 0.00 C ATOM 551 O GLN A 33 99.179 -5.305 -3.704 1.00 0.00 O ATOM 552 CB GLN A 33 101.355 -3.644 -5.663 1.00 0.00 C ATOM 553 CG GLN A 33 101.474 -2.827 -6.940 1.00 0.00 C ATOM 554 CD GLN A 33 100.262 -2.972 -7.841 1.00 0.00 C ATOM 555 OE1 GLN A 33 99.823 -4.083 -8.137 1.00 0.00 O ATOM 556 NE2 GLN A 33 99.715 -1.845 -8.282 1.00 0.00 N ATOM 0 H GLN A 33 100.762 -1.437 -4.730 1.00 0.00 H new ATOM 0 HA GLN A 33 99.208 -3.610 -5.562 1.00 0.00 H new ATOM 0 HB2 GLN A 33 102.196 -3.407 -5.011 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.432 -4.703 -5.911 1.00 0.00 H new ATOM 0 HG2 GLN A 33 101.608 -1.776 -6.683 1.00 0.00 H new ATOM 0 HG3 GLN A 33 102.366 -3.138 -7.484 1.00 0.00 H new ATOM 0 HE21 GLN A 33 100.112 -0.945 -8.011 1.00 0.00 H new ATOM 0 HE22 GLN A 33 98.898 -1.879 -8.891 1.00 0.00 H new ATOM 565 N SER A 34 100.771 -4.076 -2.677 1.00 0.00 N ATOM 566 CA SER A 34 100.782 -4.900 -1.473 1.00 0.00 C ATOM 567 C SER A 34 99.433 -4.842 -0.766 1.00 0.00 C ATOM 568 O SER A 34 98.964 -5.838 -0.215 1.00 0.00 O ATOM 569 CB SER A 34 101.894 -4.443 -0.523 1.00 0.00 C ATOM 570 OG SER A 34 102.721 -5.530 -0.148 1.00 0.00 O ATOM 0 H SER A 34 101.422 -3.291 -2.657 1.00 0.00 H new ATOM 0 HA SER A 34 100.973 -5.931 -1.769 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.496 -3.673 -1.006 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.454 -3.992 0.367 1.00 0.00 H new ATOM 0 HG SER A 34 103.424 -5.213 0.457 1.00 0.00 H new ATOM 576 N LEU A 35 98.811 -3.669 -0.793 1.00 0.00 N ATOM 577 CA LEU A 35 97.511 -3.476 -0.164 1.00 0.00 C ATOM 578 C LEU A 35 96.413 -4.151 -0.978 1.00 0.00 C ATOM 579 O LEU A 35 95.516 -4.782 -0.421 1.00 0.00 O ATOM 580 CB LEU A 35 97.205 -1.980 -0.034 1.00 0.00 C ATOM 581 CG LEU A 35 95.734 -1.634 0.232 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.184 -2.488 1.364 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.577 -0.150 0.546 1.00 0.00 C ATOM 0 H LEU A 35 99.188 -2.836 -1.245 1.00 0.00 H new ATOM 0 HA LEU A 35 97.542 -3.927 0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.810 -1.571 0.775 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.519 -1.480 -0.950 1.00 0.00 H new ATOM 0 HG LEU A 35 95.161 -1.850 -0.669 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.140 -2.230 1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.257 -3.541 1.094 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.761 -2.305 2.271 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.526 0.074 0.731 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.162 0.099 1.431 1.00 0.00 H new ATOM 0 HD23 LEU A 35 95.930 0.440 -0.300 1.00 0.00 H new ATOM 595 N LYS A 36 96.474 -3.999 -2.297 1.00 0.00 N ATOM 596 CA LYS A 36 95.460 -4.583 -3.163 1.00 0.00 C ATOM 597 C LYS A 36 95.382 -6.094 -2.968 1.00 0.00 C ATOM 598 O LYS A 36 94.331 -6.620 -2.603 1.00 0.00 O ATOM 599 CB LYS A 36 95.775 -4.253 -4.626 1.00 0.00 C ATOM 600 CG LYS A 36 94.902 -4.988 -5.631 1.00 0.00 C ATOM 601 CD LYS A 36 93.477 -4.459 -5.627 1.00 0.00 C ATOM 602 CE LYS A 36 92.594 -5.226 -6.597 1.00 0.00 C ATOM 603 NZ LYS A 36 91.911 -4.320 -7.561 1.00 0.00 N ATOM 0 H LYS A 36 97.206 -3.482 -2.784 1.00 0.00 H new ATOM 0 HA LYS A 36 94.492 -4.158 -2.899 1.00 0.00 H new ATOM 0 HB2 LYS A 36 95.660 -3.180 -4.778 1.00 0.00 H new ATOM 0 HB3 LYS A 36 96.820 -4.493 -4.824 1.00 0.00 H new ATOM 0 HG2 LYS A 36 95.327 -4.882 -6.629 1.00 0.00 H new ATOM 0 HG3 LYS A 36 94.896 -6.053 -5.398 1.00 0.00 H new ATOM 0 HD2 LYS A 36 93.064 -4.533 -4.621 1.00 0.00 H new ATOM 0 HD3 LYS A 36 93.480 -3.402 -5.894 1.00 0.00 H new ATOM 0 HE2 LYS A 36 93.199 -5.949 -7.144 1.00 0.00 H new ATOM 0 HE3 LYS A 36 91.848 -5.792 -6.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 91.318 -4.882 -8.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 91.314 -3.646 -7.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 92.623 -3.799 -8.111 1.00 0.00 H new ATOM 617 N ASP A 37 96.479 -6.798 -3.237 1.00 0.00 N ATOM 618 CA ASP A 37 96.490 -8.255 -3.110 1.00 0.00 C ATOM 619 C ASP A 37 96.274 -8.714 -1.670 1.00 0.00 C ATOM 620 O ASP A 37 95.910 -9.866 -1.432 1.00 0.00 O ATOM 621 CB ASP A 37 97.808 -8.821 -3.640 1.00 0.00 C ATOM 622 CG ASP A 37 97.815 -8.952 -5.151 1.00 0.00 C ATOM 623 OD1 ASP A 37 97.992 -7.922 -5.835 1.00 0.00 O ATOM 624 OD2 ASP A 37 97.643 -10.084 -5.650 1.00 0.00 O ATOM 0 H ASP A 37 97.363 -6.390 -3.541 1.00 0.00 H new ATOM 0 HA ASP A 37 95.659 -8.634 -3.704 1.00 0.00 H new ATOM 0 HB2 ASP A 37 98.629 -8.174 -3.330 1.00 0.00 H new ATOM 0 HB3 ASP A 37 97.987 -9.799 -3.192 1.00 0.00 H new ATOM 629 N ASP A 38 96.504 -7.825 -0.712 1.00 0.00 N ATOM 630 CA ASP A 38 96.334 -8.173 0.696 1.00 0.00 C ATOM 631 C ASP A 38 95.408 -7.184 1.404 1.00 0.00 C ATOM 632 O ASP A 38 95.792 -6.044 1.667 1.00 0.00 O ATOM 633 CB ASP A 38 97.695 -8.214 1.392 1.00 0.00 C ATOM 634 CG ASP A 38 98.006 -9.580 1.974 1.00 0.00 C ATOM 635 OD1 ASP A 38 97.348 -9.969 2.961 1.00 0.00 O ATOM 636 OD2 ASP A 38 98.909 -10.259 1.442 1.00 0.00 O ATOM 0 H ASP A 38 96.806 -6.865 -0.880 1.00 0.00 H new ATOM 0 HA ASP A 38 95.874 -9.160 0.749 1.00 0.00 H new ATOM 0 HB2 ASP A 38 98.473 -7.940 0.679 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.716 -7.470 2.188 1.00 0.00 H new ATOM 641 N PRO A 39 94.168 -7.605 1.719 1.00 0.00 N ATOM 642 CA PRO A 39 93.191 -6.746 2.389 1.00 0.00 C ATOM 643 C PRO A 39 93.411 -6.647 3.893 1.00 0.00 C ATOM 644 O PRO A 39 93.251 -5.578 4.480 1.00 0.00 O ATOM 645 CB PRO A 39 91.868 -7.435 2.080 1.00 0.00 C ATOM 646 CG PRO A 39 92.211 -8.881 1.972 1.00 0.00 C ATOM 647 CD PRO A 39 93.619 -8.947 1.436 1.00 0.00 C ATOM 0 HA PRO A 39 93.251 -5.714 2.043 1.00 0.00 H new ATOM 0 HB2 PRO A 39 91.136 -7.259 2.869 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.434 -7.061 1.153 1.00 0.00 H new ATOM 0 HG2 PRO A 39 92.142 -9.370 2.944 1.00 0.00 H new ATOM 0 HG3 PRO A 39 91.518 -9.396 1.307 1.00 0.00 H new ATOM 0 HD2 PRO A 39 94.198 -9.728 1.929 1.00 0.00 H new ATOM 0 HD3 PRO A 39 93.631 -9.167 0.368 1.00 0.00 H new ATOM 655 N SER A 40 93.784 -7.760 4.514 1.00 0.00 N ATOM 656 CA SER A 40 94.034 -7.777 5.951 1.00 0.00 C ATOM 657 C SER A 40 95.270 -6.943 6.293 1.00 0.00 C ATOM 658 O SER A 40 95.523 -6.635 7.458 1.00 0.00 O ATOM 659 CB SER A 40 94.222 -9.214 6.440 1.00 0.00 C ATOM 660 OG SER A 40 93.040 -9.975 6.258 1.00 0.00 O ATOM 0 H SER A 40 93.919 -8.658 4.049 1.00 0.00 H new ATOM 0 HA SER A 40 93.170 -7.342 6.454 1.00 0.00 H new ATOM 0 HB2 SER A 40 95.045 -9.681 5.899 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.496 -9.209 7.495 1.00 0.00 H new ATOM 0 HG SER A 40 93.188 -10.890 6.577 1.00 0.00 H new ATOM 666 N GLN A 41 96.039 -6.590 5.264 1.00 0.00 N ATOM 667 CA GLN A 41 97.254 -5.802 5.432 1.00 0.00 C ATOM 668 C GLN A 41 96.977 -4.302 5.320 1.00 0.00 C ATOM 669 O GLN A 41 97.842 -3.482 5.619 1.00 0.00 O ATOM 670 CB GLN A 41 98.267 -6.205 4.366 1.00 0.00 C ATOM 671 CG GLN A 41 98.686 -7.664 4.440 1.00 0.00 C ATOM 672 CD GLN A 41 99.723 -7.918 5.517 1.00 0.00 C ATOM 673 OE1 GLN A 41 100.909 -8.078 5.227 1.00 0.00 O ATOM 674 NE2 GLN A 41 99.281 -7.955 6.769 1.00 0.00 N ATOM 0 H GLN A 41 95.837 -6.842 4.296 1.00 0.00 H new ATOM 0 HA GLN A 41 97.647 -6.000 6.429 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.843 -6.008 3.382 1.00 0.00 H new ATOM 0 HB3 GLN A 41 99.152 -5.577 4.463 1.00 0.00 H new ATOM 0 HG2 GLN A 41 97.808 -8.281 4.633 1.00 0.00 H new ATOM 0 HG3 GLN A 41 99.087 -7.973 3.475 1.00 0.00 H new ATOM 0 HE21 GLN A 41 98.289 -7.817 6.964 1.00 0.00 H new ATOM 0 HE22 GLN A 41 99.933 -8.121 7.535 1.00 0.00 H new ATOM 683 N SER A 42 95.773 -3.956 4.873 1.00 0.00 N ATOM 684 CA SER A 42 95.370 -2.559 4.696 1.00 0.00 C ATOM 685 C SER A 42 95.898 -1.637 5.794 1.00 0.00 C ATOM 686 O SER A 42 96.302 -0.512 5.511 1.00 0.00 O ATOM 687 CB SER A 42 93.850 -2.455 4.640 1.00 0.00 C ATOM 688 OG SER A 42 93.251 -3.225 5.667 1.00 0.00 O ATOM 0 H SER A 42 95.050 -4.631 4.623 1.00 0.00 H new ATOM 0 HA SER A 42 95.811 -2.228 3.756 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.549 -1.412 4.740 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.494 -2.798 3.669 1.00 0.00 H new ATOM 0 HG SER A 42 92.756 -3.972 5.270 1.00 0.00 H new ATOM 694 N ALA A 43 95.894 -2.098 7.041 1.00 0.00 N ATOM 695 CA ALA A 43 96.375 -1.273 8.146 1.00 0.00 C ATOM 696 C ALA A 43 97.897 -1.219 8.169 1.00 0.00 C ATOM 697 O ALA A 43 98.488 -0.167 8.410 1.00 0.00 O ATOM 698 CB ALA A 43 95.842 -1.799 9.471 1.00 0.00 C ATOM 0 H ALA A 43 95.568 -3.026 7.311 1.00 0.00 H new ATOM 0 HA ALA A 43 96.004 -0.259 7.996 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.209 -1.174 10.285 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.752 -1.777 9.459 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.182 -2.824 9.619 1.00 0.00 H new ATOM 704 N ASN A 44 98.524 -2.358 7.913 1.00 0.00 N ATOM 705 CA ASN A 44 99.977 -2.445 7.900 1.00 0.00 C ATOM 706 C ASN A 44 100.554 -1.607 6.766 1.00 0.00 C ATOM 707 O ASN A 44 101.559 -0.920 6.939 1.00 0.00 O ATOM 708 CB ASN A 44 100.417 -3.903 7.751 1.00 0.00 C ATOM 709 CG ASN A 44 101.429 -4.314 8.801 1.00 0.00 C ATOM 710 OD1 ASN A 44 101.302 -5.540 9.296 1.00 0.00 O flip ATOM 711 ND2 ASN A 44 102.316 -3.541 9.162 1.00 0.00 N flip ATOM 0 H ASN A 44 98.048 -3.237 7.711 1.00 0.00 H new ATOM 0 HA ASN A 44 100.354 -2.055 8.846 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.544 -4.551 7.819 1.00 0.00 H new ATOM 0 HB3 ASN A 44 100.846 -4.050 6.760 1.00 0.00 H new ATOM 0 HD21 ASN A 44 102.376 -2.608 8.755 1.00 0.00 H new ATOM 0 HD22 ASN A 44 102.991 -3.834 9.868 1.00 0.00 H new ATOM 718 N LEU A 45 99.904 -1.661 5.608 1.00 0.00 N ATOM 719 CA LEU A 45 100.340 -0.898 4.445 1.00 0.00 C ATOM 720 C LEU A 45 99.924 0.567 4.556 1.00 0.00 C ATOM 721 O LEU A 45 100.731 1.472 4.335 1.00 0.00 O ATOM 722 CB LEU A 45 99.770 -1.512 3.164 1.00 0.00 C ATOM 723 CG LEU A 45 100.498 -2.764 2.668 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.882 -2.412 2.149 1.00 0.00 C ATOM 725 CD2 LEU A 45 100.598 -3.794 3.780 1.00 0.00 C ATOM 0 H LEU A 45 99.071 -2.227 5.450 1.00 0.00 H new ATOM 0 HA LEU A 45 101.429 -0.938 4.406 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.723 -1.762 3.333 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.795 -0.759 2.376 1.00 0.00 H new ATOM 0 HG LEU A 45 99.922 -3.191 1.847 1.00 0.00 H new ATOM 0 HD11 LEU A 45 102.381 -3.317 1.802 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.792 -1.707 1.323 1.00 0.00 H new ATOM 0 HD13 LEU A 45 102.467 -1.960 2.950 1.00 0.00 H new ATOM 0 HD21 LEU A 45 101.118 -4.678 3.411 1.00 0.00 H new ATOM 0 HD22 LEU A 45 101.151 -3.371 4.619 1.00 0.00 H new ATOM 0 HD23 LEU A 45 99.597 -4.073 4.109 1.00 0.00 H new ATOM 737 N LEU A 46 98.652 0.792 4.881 1.00 0.00 N ATOM 738 CA LEU A 46 98.118 2.146 5.002 1.00 0.00 C ATOM 739 C LEU A 46 98.898 2.976 6.015 1.00 0.00 C ATOM 740 O LEU A 46 99.427 4.035 5.680 1.00 0.00 O ATOM 741 CB LEU A 46 96.638 2.104 5.398 1.00 0.00 C ATOM 742 CG LEU A 46 95.960 3.469 5.558 1.00 0.00 C ATOM 743 CD1 LEU A 46 96.296 4.080 6.910 1.00 0.00 C ATOM 744 CD2 LEU A 46 96.364 4.408 4.430 1.00 0.00 C ATOM 0 H LEU A 46 97.973 0.054 5.065 1.00 0.00 H new ATOM 0 HA LEU A 46 98.221 2.622 4.027 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.094 1.534 4.645 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.546 1.560 6.338 1.00 0.00 H new ATOM 0 HG LEU A 46 94.881 3.321 5.508 1.00 0.00 H new ATOM 0 HD11 LEU A 46 95.805 5.049 7.004 1.00 0.00 H new ATOM 0 HD12 LEU A 46 95.949 3.419 7.704 1.00 0.00 H new ATOM 0 HD13 LEU A 46 97.375 4.211 6.992 1.00 0.00 H new ATOM 0 HD21 LEU A 46 95.871 5.371 4.564 1.00 0.00 H new ATOM 0 HD22 LEU A 46 97.445 4.549 4.443 1.00 0.00 H new ATOM 0 HD23 LEU A 46 96.066 3.978 3.474 1.00 0.00 H new ATOM 756 N ALA A 47 98.961 2.502 7.255 1.00 0.00 N ATOM 757 CA ALA A 47 99.671 3.221 8.306 1.00 0.00 C ATOM 758 C ALA A 47 101.144 3.397 7.961 1.00 0.00 C ATOM 759 O ALA A 47 101.728 4.450 8.217 1.00 0.00 O ATOM 760 CB ALA A 47 99.520 2.494 9.633 1.00 0.00 C ATOM 0 H ALA A 47 98.531 1.627 7.556 1.00 0.00 H new ATOM 0 HA ALA A 47 99.229 4.214 8.393 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.054 3.040 10.410 1.00 0.00 H new ATOM 0 HB2 ALA A 47 98.464 2.431 9.895 1.00 0.00 H new ATOM 0 HB3 ALA A 47 99.933 1.489 9.546 1.00 0.00 H new ATOM 766 N GLU A 48 101.741 2.363 7.381 1.00 0.00 N ATOM 767 CA GLU A 48 103.147 2.413 7.006 1.00 0.00 C ATOM 768 C GLU A 48 103.384 3.471 5.937 1.00 0.00 C ATOM 769 O GLU A 48 104.351 4.226 6.006 1.00 0.00 O ATOM 770 CB GLU A 48 103.618 1.048 6.500 1.00 0.00 C ATOM 771 CG GLU A 48 104.123 0.123 7.600 1.00 0.00 C ATOM 772 CD GLU A 48 103.223 0.112 8.822 1.00 0.00 C ATOM 773 OE1 GLU A 48 103.060 1.179 9.450 1.00 0.00 O ATOM 774 OE2 GLU A 48 102.683 -0.965 9.152 1.00 0.00 O ATOM 0 H GLU A 48 101.275 1.483 7.161 1.00 0.00 H new ATOM 0 HA GLU A 48 103.722 2.678 7.893 1.00 0.00 H new ATOM 0 HB2 GLU A 48 102.794 0.561 5.979 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.414 1.197 5.770 1.00 0.00 H new ATOM 0 HG2 GLU A 48 104.205 -0.890 7.206 1.00 0.00 H new ATOM 0 HG3 GLU A 48 105.125 0.432 7.896 1.00 0.00 H new ATOM 781 N ALA A 49 102.492 3.525 4.953 1.00 0.00 N ATOM 782 CA ALA A 49 102.607 4.495 3.870 1.00 0.00 C ATOM 783 C ALA A 49 102.250 5.898 4.345 1.00 0.00 C ATOM 784 O ALA A 49 102.854 6.881 3.916 1.00 0.00 O ATOM 785 CB ALA A 49 101.720 4.089 2.702 1.00 0.00 C ATOM 0 H ALA A 49 101.682 2.909 4.883 1.00 0.00 H new ATOM 0 HA ALA A 49 103.645 4.508 3.538 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.816 4.822 1.901 1.00 0.00 H new ATOM 0 HB2 ALA A 49 102.026 3.109 2.336 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.682 4.045 3.032 1.00 0.00 H new ATOM 791 N LYS A 50 101.265 5.987 5.232 1.00 0.00 N ATOM 792 CA LYS A 50 100.831 7.273 5.762 1.00 0.00 C ATOM 793 C LYS A 50 101.974 7.974 6.493 1.00 0.00 C ATOM 794 O LYS A 50 102.267 9.140 6.230 1.00 0.00 O ATOM 795 CB LYS A 50 99.639 7.086 6.703 1.00 0.00 C ATOM 796 CG LYS A 50 98.379 7.795 6.234 1.00 0.00 C ATOM 797 CD LYS A 50 98.322 9.226 6.744 1.00 0.00 C ATOM 798 CE LYS A 50 97.569 10.133 5.783 1.00 0.00 C ATOM 799 NZ LYS A 50 96.595 11.008 6.492 1.00 0.00 N ATOM 0 H LYS A 50 100.753 5.185 5.598 1.00 0.00 H new ATOM 0 HA LYS A 50 100.524 7.899 4.924 1.00 0.00 H new ATOM 0 HB2 LYS A 50 99.430 6.021 6.805 1.00 0.00 H new ATOM 0 HB3 LYS A 50 99.907 7.455 7.693 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.344 7.794 5.145 1.00 0.00 H new ATOM 0 HG3 LYS A 50 97.502 7.249 6.581 1.00 0.00 H new ATOM 0 HD2 LYS A 50 97.837 9.246 7.720 1.00 0.00 H new ATOM 0 HD3 LYS A 50 99.335 9.604 6.884 1.00 0.00 H new ATOM 0 HE2 LYS A 50 98.280 10.751 5.235 1.00 0.00 H new ATOM 0 HE3 LYS A 50 97.042 9.525 5.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 96.103 11.610 5.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 95.901 10.419 6.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 97.100 11.607 7.176 1.00 0.00 H new ATOM 813 N LYS A 51 102.614 7.258 7.413 1.00 0.00 N ATOM 814 CA LYS A 51 103.722 7.817 8.180 1.00 0.00 C ATOM 815 C LYS A 51 104.955 8.010 7.302 1.00 0.00 C ATOM 816 O LYS A 51 105.678 9.002 7.438 1.00 0.00 O ATOM 817 CB LYS A 51 104.059 6.909 9.365 1.00 0.00 C ATOM 818 CG LYS A 51 104.422 5.488 8.964 1.00 0.00 C ATOM 819 CD LYS A 51 105.923 5.256 9.027 1.00 0.00 C ATOM 820 CE LYS A 51 106.314 3.936 8.381 1.00 0.00 C ATOM 821 NZ LYS A 51 106.678 2.908 9.395 1.00 0.00 N ATOM 0 H LYS A 51 102.385 6.292 7.645 1.00 0.00 H new ATOM 0 HA LYS A 51 103.413 8.793 8.555 1.00 0.00 H new ATOM 0 HB2 LYS A 51 104.891 7.344 9.919 1.00 0.00 H new ATOM 0 HB3 LYS A 51 103.205 6.879 10.042 1.00 0.00 H new ATOM 0 HG2 LYS A 51 103.916 4.783 9.623 1.00 0.00 H new ATOM 0 HG3 LYS A 51 104.065 5.292 7.953 1.00 0.00 H new ATOM 0 HD2 LYS A 51 106.439 6.074 8.525 1.00 0.00 H new ATOM 0 HD3 LYS A 51 106.249 5.263 10.067 1.00 0.00 H new ATOM 0 HE2 LYS A 51 105.486 3.570 7.774 1.00 0.00 H new ATOM 0 HE3 LYS A 51 107.156 4.097 7.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 106.938 2.023 8.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 107.484 3.246 9.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 105.866 2.736 10.022 1.00 0.00 H new ATOM 835 N LEU A 52 105.193 7.062 6.397 1.00 0.00 N ATOM 836 CA LEU A 52 106.341 7.141 5.501 1.00 0.00 C ATOM 837 C LEU A 52 106.344 8.462 4.747 1.00 0.00 C ATOM 838 O LEU A 52 107.321 9.193 4.775 1.00 0.00 O ATOM 839 CB LEU A 52 106.341 5.979 4.505 1.00 0.00 C ATOM 840 CG LEU A 52 107.711 5.349 4.247 1.00 0.00 C ATOM 841 CD1 LEU A 52 108.715 6.412 3.830 1.00 0.00 C ATOM 842 CD2 LEU A 52 108.197 4.611 5.485 1.00 0.00 C ATOM 0 H LEU A 52 104.609 6.236 6.267 1.00 0.00 H new ATOM 0 HA LEU A 52 107.242 7.078 6.111 1.00 0.00 H new ATOM 0 HB2 LEU A 52 105.666 5.206 4.871 1.00 0.00 H new ATOM 0 HB3 LEU A 52 105.936 6.333 3.557 1.00 0.00 H new ATOM 0 HG LEU A 52 107.614 4.630 3.433 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.684 5.947 3.650 1.00 0.00 H new ATOM 0 HD12 LEU A 52 108.372 6.899 2.917 1.00 0.00 H new ATOM 0 HD13 LEU A 52 108.810 7.154 4.623 1.00 0.00 H new ATOM 0 HD21 LEU A 52 109.173 4.168 5.285 1.00 0.00 H new ATOM 0 HD22 LEU A 52 108.279 5.311 6.317 1.00 0.00 H new ATOM 0 HD23 LEU A 52 107.488 3.824 5.742 1.00 0.00 H new ATOM 854 N ASN A 53 105.248 8.749 4.061 1.00 0.00 N ATOM 855 CA ASN A 53 105.129 9.978 3.284 1.00 0.00 C ATOM 856 C ASN A 53 105.354 11.221 4.147 1.00 0.00 C ATOM 857 O ASN A 53 105.884 12.227 3.670 1.00 0.00 O ATOM 858 CB ASN A 53 103.751 10.047 2.622 1.00 0.00 C ATOM 859 CG ASN A 53 103.579 11.284 1.763 1.00 0.00 C ATOM 860 OD1 ASN A 53 104.404 11.572 0.895 1.00 0.00 O ATOM 861 ND2 ASN A 53 102.503 12.024 2.002 1.00 0.00 N ATOM 0 H ASN A 53 104.425 8.147 4.025 1.00 0.00 H new ATOM 0 HA ASN A 53 105.904 9.961 2.518 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.602 9.159 2.008 1.00 0.00 H new ATOM 0 HB3 ASN A 53 102.980 10.034 3.393 1.00 0.00 H new ATOM 0 HD21 ASN A 53 102.334 12.869 1.456 1.00 0.00 H new ATOM 0 HD22 ASN A 53 101.846 11.748 2.731 1.00 0.00 H new ATOM 868 N ASP A 54 104.942 11.158 5.411 1.00 0.00 N ATOM 869 CA ASP A 54 105.093 12.296 6.315 1.00 0.00 C ATOM 870 C ASP A 54 106.560 12.616 6.584 1.00 0.00 C ATOM 871 O ASP A 54 107.003 13.746 6.378 1.00 0.00 O ATOM 872 CB ASP A 54 104.374 12.021 7.637 1.00 0.00 C ATOM 873 CG ASP A 54 102.888 12.312 7.558 1.00 0.00 C ATOM 874 OD1 ASP A 54 102.523 13.491 7.367 1.00 0.00 O ATOM 875 OD2 ASP A 54 102.089 11.361 7.687 1.00 0.00 O ATOM 0 H ASP A 54 104.504 10.338 5.830 1.00 0.00 H new ATOM 0 HA ASP A 54 104.644 13.161 5.827 1.00 0.00 H new ATOM 0 HB2 ASP A 54 104.523 10.979 7.918 1.00 0.00 H new ATOM 0 HB3 ASP A 54 104.820 12.630 8.423 1.00 0.00 H new ATOM 880 N ALA A 55 107.310 11.625 7.054 1.00 0.00 N ATOM 881 CA ALA A 55 108.725 11.823 7.359 1.00 0.00 C ATOM 882 C ALA A 55 109.575 11.822 6.092 1.00 0.00 C ATOM 883 O ALA A 55 110.612 12.482 6.024 1.00 0.00 O ATOM 884 CB ALA A 55 109.209 10.748 8.320 1.00 0.00 C ATOM 0 H ALA A 55 106.966 10.681 7.232 1.00 0.00 H new ATOM 0 HA ALA A 55 108.833 12.800 7.831 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.265 10.905 8.540 1.00 0.00 H new ATOM 0 HB2 ALA A 55 108.634 10.801 9.244 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.076 9.766 7.865 1.00 0.00 H new ATOM 890 N GLN A 56 109.129 11.071 5.096 1.00 0.00 N ATOM 891 CA GLN A 56 109.836 10.960 3.826 1.00 0.00 C ATOM 892 C GLN A 56 109.582 12.175 2.936 1.00 0.00 C ATOM 893 O GLN A 56 110.340 12.434 2.000 1.00 0.00 O ATOM 894 CB GLN A 56 109.406 9.684 3.098 1.00 0.00 C ATOM 895 CG GLN A 56 110.382 9.235 2.023 1.00 0.00 C ATOM 896 CD GLN A 56 109.733 9.101 0.660 1.00 0.00 C ATOM 897 OE1 GLN A 56 108.682 8.479 0.520 1.00 0.00 O ATOM 898 NE2 GLN A 56 110.359 9.687 -0.354 1.00 0.00 N ATOM 0 H GLN A 56 108.270 10.523 5.143 1.00 0.00 H new ATOM 0 HA GLN A 56 110.904 10.916 4.040 1.00 0.00 H new ATOM 0 HB2 GLN A 56 109.289 8.882 3.827 1.00 0.00 H new ATOM 0 HB3 GLN A 56 108.429 9.847 2.644 1.00 0.00 H new ATOM 0 HG2 GLN A 56 111.202 9.951 1.961 1.00 0.00 H new ATOM 0 HG3 GLN A 56 110.816 8.277 2.310 1.00 0.00 H new ATOM 0 HE21 GLN A 56 111.230 10.193 -0.192 1.00 0.00 H new ATOM 0 HE22 GLN A 56 109.969 9.631 -1.295 1.00 0.00 H new ATOM 907 N ALA A 57 108.525 12.926 3.235 1.00 0.00 N ATOM 908 CA ALA A 57 108.201 14.115 2.458 1.00 0.00 C ATOM 909 C ALA A 57 109.279 15.181 2.642 1.00 0.00 C ATOM 910 O ALA A 57 109.443 15.716 3.738 1.00 0.00 O ATOM 911 CB ALA A 57 106.844 14.663 2.872 1.00 0.00 C ATOM 0 H ALA A 57 107.884 12.733 4.004 1.00 0.00 H new ATOM 0 HA ALA A 57 108.160 13.839 1.404 1.00 0.00 H new ATOM 0 HB1 ALA A 57 106.615 15.551 2.283 1.00 0.00 H new ATOM 0 HB2 ALA A 57 106.078 13.907 2.700 1.00 0.00 H new ATOM 0 HB3 ALA A 57 106.865 14.925 3.930 1.00 0.00 H new ATOM 917 N PRO A 58 110.042 15.500 1.579 1.00 0.00 N ATOM 918 CA PRO A 58 111.109 16.503 1.657 1.00 0.00 C ATOM 919 C PRO A 58 110.571 17.907 1.891 1.00 0.00 C ATOM 920 O PRO A 58 110.650 18.772 1.021 1.00 0.00 O ATOM 921 CB PRO A 58 111.806 16.401 0.298 1.00 0.00 C ATOM 922 CG PRO A 58 110.782 15.818 -0.615 1.00 0.00 C ATOM 923 CD PRO A 58 109.936 14.909 0.233 1.00 0.00 C ATOM 0 HA PRO A 58 111.778 16.319 2.498 1.00 0.00 H new ATOM 0 HB2 PRO A 58 112.136 17.379 -0.051 1.00 0.00 H new ATOM 0 HB3 PRO A 58 112.691 15.768 0.355 1.00 0.00 H new ATOM 0 HG2 PRO A 58 110.176 16.601 -1.071 1.00 0.00 H new ATOM 0 HG3 PRO A 58 111.254 15.266 -1.428 1.00 0.00 H new ATOM 0 HD2 PRO A 58 108.903 14.882 -0.114 1.00 0.00 H new ATOM 0 HD3 PRO A 58 110.305 13.884 0.214 1.00 0.00 H new ATOM 931 N LYS A 59 110.026 18.103 3.085 1.00 0.00 N ATOM 932 CA LYS A 59 109.449 19.374 3.513 1.00 0.00 C ATOM 933 C LYS A 59 108.508 19.099 4.677 1.00 0.00 C ATOM 934 O LYS A 59 108.697 18.125 5.407 1.00 0.00 O ATOM 935 CB LYS A 59 108.689 20.061 2.368 1.00 0.00 C ATOM 936 CG LYS A 59 107.541 19.233 1.814 1.00 0.00 C ATOM 937 CD LYS A 59 107.012 19.816 0.513 1.00 0.00 C ATOM 938 CE LYS A 59 105.559 19.435 0.281 1.00 0.00 C ATOM 939 NZ LYS A 59 104.637 20.182 1.180 1.00 0.00 N ATOM 0 H LYS A 59 109.971 17.373 3.795 1.00 0.00 H new ATOM 0 HA LYS A 59 110.250 20.048 3.818 1.00 0.00 H new ATOM 0 HB2 LYS A 59 108.299 21.015 2.723 1.00 0.00 H new ATOM 0 HB3 LYS A 59 109.388 20.283 1.561 1.00 0.00 H new ATOM 0 HG2 LYS A 59 107.877 18.210 1.646 1.00 0.00 H new ATOM 0 HG3 LYS A 59 106.736 19.188 2.548 1.00 0.00 H new ATOM 0 HD2 LYS A 59 107.105 20.902 0.535 1.00 0.00 H new ATOM 0 HD3 LYS A 59 107.620 19.461 -0.319 1.00 0.00 H new ATOM 0 HE2 LYS A 59 105.293 19.634 -0.757 1.00 0.00 H new ATOM 0 HE3 LYS A 59 105.435 18.364 0.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 103.664 20.106 0.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 104.684 19.779 2.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 104.918 21.183 1.211 1.00 0.00 H new ATOM 953 N ALA A 60 107.489 19.934 4.850 1.00 0.00 N ATOM 954 CA ALA A 60 106.528 19.737 5.923 1.00 0.00 C ATOM 955 C ALA A 60 107.112 20.151 7.270 1.00 0.00 C ATOM 956 O ALA A 60 108.231 20.704 7.284 1.00 0.00 O ATOM 957 CB ALA A 60 106.076 18.279 5.956 1.00 0.00 C ATOM 958 OXT ALA A 60 106.443 19.919 8.299 1.00 0.00 O ATOM 0 H ALA A 60 107.310 20.749 4.263 1.00 0.00 H new ATOM 0 HA ALA A 60 105.663 20.371 5.730 1.00 0.00 H new ATOM 0 HB1 ALA A 60 105.356 18.139 6.763 1.00 0.00 H new ATOM 0 HB2 ALA A 60 105.610 18.021 5.005 1.00 0.00 H new ATOM 0 HB3 ALA A 60 106.939 17.634 6.124 1.00 0.00 H new TER 964 ALA A 60