USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 486 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 Single : A 6 MET CE :methyl 169:sc=-0.00851 (180deg=-0.142) USER MOD Single : A 15 LYS NZ :NH3+ 174:sc= 1.14 (180deg=1.07) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 178:sc= -0.133 (180deg=-0.149) USER MOD Single : A 21 GLN : amide:sc= -0.588 K(o=-0.59,f=-2.7!) USER MOD Single : A 26 LYS NZ :NH3+ 176:sc= -0.103 (180deg=-0.114) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 46:sc= 0.105 USER MOD Single : A 32 ASN :FLIP amide:sc= -0.355 F(o=-1!,f=-0.35) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 1.14 K(o=1.1,f=-0.11) USER MOD Single : A 41 SER OG : rot 55:sc= 0.279 USER MOD Single : A 43 THR OG1 : rot 100:sc= 0.481 USER MOD Single : A 46 ASN : amide:sc= 0.427 K(o=0.43,f=-4.3!) USER MOD Single : A 49 ASN : amide:sc= 1.16 K(o=1.2,f=-1!) USER MOD Single : A 54 SER OG : rot 74:sc= 1.12 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0.944 K(o=0.94,f=-0.0065) USER MOD Single : A 59 CYS SG : rot -27:sc= 0.118 USER MOD Single : A 60 SER OG : rot 180:sc= 0.149 USER MOD Single : A 63 TYR OH : rot 180:sc= -0.192 USER MOD ----------------------------------------------------------------- ATOM 81 N MET A 6 8.318 0.159 3.820 1.00 1.51 N ATOM 82 CA MET A 6 7.132 -0.183 3.042 1.00 1.18 C ATOM 83 C MET A 6 5.968 0.748 3.403 1.00 0.96 C ATOM 84 O MET A 6 5.327 1.340 2.536 1.00 0.86 O ATOM 85 CB MET A 6 6.771 -1.633 3.393 1.00 1.42 C ATOM 86 CG MET A 6 5.501 -2.154 2.706 1.00 1.88 C ATOM 87 SD MET A 6 5.672 -2.672 0.985 1.00 2.38 S ATOM 88 CE MET A 6 6.642 -4.184 1.189 1.00 2.02 C ATOM 0 HA MET A 6 7.326 -0.073 1.975 1.00 1.18 H new ATOM 0 HB2 MET A 6 7.607 -2.278 3.122 1.00 1.42 H new ATOM 0 HB3 MET A 6 6.644 -1.712 4.473 1.00 1.42 H new ATOM 0 HG2 MET A 6 5.124 -3.000 3.281 1.00 1.88 H new ATOM 0 HG3 MET A 6 4.742 -1.373 2.754 1.00 1.88 H new ATOM 0 HE1 MET A 6 6.668 -4.730 0.246 1.00 2.02 H new ATOM 0 HE2 MET A 6 7.658 -3.927 1.488 1.00 2.02 H new ATOM 0 HE3 MET A 6 6.185 -4.808 1.957 1.00 2.02 H new ATOM 98 N GLY A 7 5.699 0.871 4.703 1.00 1.15 N ATOM 99 CA GLY A 7 4.594 1.659 5.204 1.00 1.21 C ATOM 100 C GLY A 7 4.650 3.113 4.732 1.00 1.00 C ATOM 101 O GLY A 7 3.636 3.661 4.292 1.00 1.03 O ATOM 0 H GLY A 7 6.250 0.421 5.434 1.00 1.15 H new ATOM 0 HA2 GLY A 7 3.655 1.211 4.879 1.00 1.21 H new ATOM 0 HA3 GLY A 7 4.598 1.634 6.294 1.00 1.21 H new ATOM 105 N GLU A 8 5.824 3.752 4.802 1.00 0.94 N ATOM 106 CA GLU A 8 5.951 5.130 4.359 1.00 0.98 C ATOM 107 C GLU A 8 5.968 5.226 2.829 1.00 0.77 C ATOM 108 O GLU A 8 5.356 6.150 2.292 1.00 0.81 O ATOM 109 CB GLU A 8 7.027 5.911 5.128 1.00 1.39 C ATOM 110 CG GLU A 8 8.456 5.360 5.092 1.00 2.32 C ATOM 111 CD GLU A 8 9.200 5.637 3.798 1.00 3.69 C ATOM 112 OE1 GLU A 8 8.744 6.518 3.036 1.00 4.39 O ATOM 113 OE2 GLU A 8 10.247 4.978 3.627 1.00 4.89 O ATOM 0 H GLU A 8 6.685 3.336 5.158 1.00 0.94 H new ATOM 0 HA GLU A 8 5.049 5.675 4.637 1.00 0.98 H new ATOM 0 HB2 GLU A 8 7.048 6.929 4.738 1.00 1.39 H new ATOM 0 HB3 GLU A 8 6.716 5.975 6.171 1.00 1.39 H new ATOM 0 HG2 GLU A 8 9.019 5.789 5.920 1.00 2.32 H new ATOM 0 HG3 GLU A 8 8.422 4.283 5.254 1.00 2.32 H new ATOM 120 N ARG A 9 6.521 4.231 2.114 1.00 0.75 N ATOM 121 CA ARG A 9 6.316 4.142 0.667 1.00 0.80 C ATOM 122 C ARG A 9 4.817 4.178 0.348 1.00 0.73 C ATOM 123 O ARG A 9 4.399 4.940 -0.521 1.00 0.90 O ATOM 124 CB ARG A 9 6.935 2.884 0.043 1.00 1.11 C ATOM 125 CG ARG A 9 8.465 2.874 -0.106 1.00 1.44 C ATOM 126 CD ARG A 9 8.960 1.472 0.274 1.00 1.46 C ATOM 127 NE ARG A 9 10.351 1.200 -0.120 1.00 2.12 N ATOM 128 CZ ARG A 9 11.278 0.602 0.650 1.00 3.09 C ATOM 129 NH1 ARG A 9 10.921 0.050 1.811 1.00 3.71 N ATOM 130 NH2 ARG A 9 12.565 0.586 0.295 1.00 4.20 N ATOM 0 H ARG A 9 7.102 3.492 2.510 1.00 0.75 H new ATOM 0 HA ARG A 9 6.824 5.002 0.230 1.00 0.80 H new ATOM 0 HB2 ARG A 9 6.646 2.025 0.648 1.00 1.11 H new ATOM 0 HB3 ARG A 9 6.495 2.741 -0.944 1.00 1.11 H new ATOM 0 HG2 ARG A 9 8.751 3.117 -1.129 1.00 1.44 H new ATOM 0 HG3 ARG A 9 8.917 3.627 0.539 1.00 1.44 H new ATOM 0 HD2 ARG A 9 8.868 1.346 1.353 1.00 1.46 H new ATOM 0 HD3 ARG A 9 8.310 0.730 -0.191 1.00 1.46 H new ATOM 0 HE ARG A 9 10.637 1.489 -1.056 1.00 2.12 H new ATOM 0 HH11 ARG A 9 9.947 0.082 2.113 1.00 3.71 H new ATOM 0 HH12 ARG A 9 11.622 -0.404 2.397 1.00 3.71 H new ATOM 0 HH21 ARG A 9 12.860 1.032 -0.573 1.00 4.20 H new ATOM 0 HH22 ARG A 9 13.253 0.127 0.892 1.00 4.20 H new ATOM 144 N ILE A 10 4.003 3.371 1.040 1.00 0.64 N ATOM 145 CA ILE A 10 2.552 3.380 0.856 1.00 0.70 C ATOM 146 C ILE A 10 1.999 4.775 1.158 1.00 0.80 C ATOM 147 O ILE A 10 1.346 5.379 0.311 1.00 0.92 O ATOM 148 CB ILE A 10 1.863 2.293 1.709 1.00 0.73 C ATOM 149 CG1 ILE A 10 2.214 0.896 1.165 1.00 0.77 C ATOM 150 CG2 ILE A 10 0.338 2.520 1.738 1.00 0.92 C ATOM 151 CD1 ILE A 10 1.851 -0.228 2.141 1.00 1.26 C ATOM 0 H ILE A 10 4.330 2.701 1.736 1.00 0.64 H new ATOM 0 HA ILE A 10 2.333 3.141 -0.185 1.00 0.70 H new ATOM 0 HB ILE A 10 2.227 2.358 2.734 1.00 0.73 H new ATOM 0 HG12 ILE A 10 1.691 0.736 0.222 1.00 0.77 H new ATOM 0 HG13 ILE A 10 3.281 0.853 0.948 1.00 0.77 H new ATOM 0 HG21 ILE A 10 -0.134 1.746 2.343 1.00 0.92 H new ATOM 0 HG22 ILE A 10 0.124 3.498 2.169 1.00 0.92 H new ATOM 0 HG23 ILE A 10 -0.056 2.477 0.722 1.00 0.92 H new ATOM 0 HD11 ILE A 10 2.121 -1.190 1.705 1.00 1.26 H new ATOM 0 HD12 ILE A 10 2.394 -0.088 3.075 1.00 1.26 H new ATOM 0 HD13 ILE A 10 0.779 -0.207 2.338 1.00 1.26 H new ATOM 163 N ARG A 11 2.234 5.282 2.371 1.00 0.87 N ATOM 164 CA ARG A 11 1.737 6.580 2.829 1.00 1.06 C ATOM 165 C ARG A 11 2.063 7.695 1.830 1.00 1.12 C ATOM 166 O ARG A 11 1.292 8.644 1.653 1.00 1.42 O ATOM 167 CB ARG A 11 2.356 6.858 4.204 1.00 1.20 C ATOM 168 CG ARG A 11 1.785 8.091 4.915 1.00 1.51 C ATOM 169 CD ARG A 11 2.045 8.054 6.429 1.00 1.97 C ATOM 170 NE ARG A 11 0.998 7.296 7.137 1.00 2.73 N ATOM 171 CZ ARG A 11 0.786 7.316 8.465 1.00 3.47 C ATOM 172 NH1 ARG A 11 1.714 7.852 9.266 1.00 3.70 N ATOM 173 NH2 ARG A 11 -0.342 6.827 8.994 1.00 4.73 N ATOM 0 H ARG A 11 2.786 4.792 3.075 1.00 0.87 H new ATOM 0 HA ARG A 11 0.650 6.555 2.907 1.00 1.06 H new ATOM 0 HB2 ARG A 11 2.207 5.985 4.840 1.00 1.20 H new ATOM 0 HB3 ARG A 11 3.432 6.987 4.086 1.00 1.20 H new ATOM 0 HG2 ARG A 11 2.230 8.992 4.493 1.00 1.51 H new ATOM 0 HG3 ARG A 11 0.712 8.150 4.733 1.00 1.51 H new ATOM 0 HD2 ARG A 11 3.017 7.601 6.622 1.00 1.97 H new ATOM 0 HD3 ARG A 11 2.085 9.072 6.818 1.00 1.97 H new ATOM 0 HE ARG A 11 0.384 6.708 6.574 1.00 2.73 H new ATOM 0 HH11 ARG A 11 2.570 8.239 8.868 1.00 3.70 H new ATOM 0 HH12 ARG A 11 1.566 7.874 10.275 1.00 3.70 H new ATOM 0 HH21 ARG A 11 -1.060 6.430 8.387 1.00 4.73 H new ATOM 0 HH22 ARG A 11 -0.484 6.851 10.004 1.00 4.73 H new ATOM 187 N ALA A 12 3.239 7.604 1.216 1.00 0.96 N ATOM 188 CA ALA A 12 3.720 8.536 0.212 1.00 1.02 C ATOM 189 C ALA A 12 3.045 8.324 -1.153 1.00 0.93 C ATOM 190 O ALA A 12 2.402 9.245 -1.657 1.00 1.07 O ATOM 191 CB ALA A 12 5.236 8.441 0.130 1.00 1.16 C ATOM 0 H ALA A 12 3.902 6.854 1.413 1.00 0.96 H new ATOM 0 HA ALA A 12 3.448 9.548 0.513 1.00 1.02 H new ATOM 0 HB1 ALA A 12 5.604 9.139 -0.622 1.00 1.16 H new ATOM 0 HB2 ALA A 12 5.669 8.690 1.099 1.00 1.16 H new ATOM 0 HB3 ALA A 12 5.523 7.426 -0.145 1.00 1.16 H new ATOM 197 N ARG A 13 3.166 7.128 -1.749 1.00 0.81 N ATOM 198 CA ARG A 13 2.486 6.754 -2.995 1.00 0.84 C ATOM 199 C ARG A 13 1.033 7.208 -2.941 1.00 0.76 C ATOM 200 O ARG A 13 0.548 7.908 -3.824 1.00 0.86 O ATOM 201 CB ARG A 13 2.474 5.225 -3.175 1.00 1.08 C ATOM 202 CG ARG A 13 3.721 4.619 -3.829 1.00 1.94 C ATOM 203 CD ARG A 13 3.510 4.291 -5.322 1.00 1.86 C ATOM 204 NE ARG A 13 3.753 5.443 -6.206 1.00 1.26 N ATOM 205 CZ ARG A 13 3.491 5.476 -7.526 1.00 1.71 C ATOM 206 NH1 ARG A 13 2.649 4.602 -8.073 1.00 2.88 N ATOM 207 NH2 ARG A 13 4.099 6.375 -8.304 1.00 2.53 N ATOM 0 H ARG A 13 3.750 6.382 -1.371 1.00 0.81 H new ATOM 0 HA ARG A 13 3.021 7.227 -3.819 1.00 0.84 H new ATOM 0 HB2 ARG A 13 2.340 4.764 -2.196 1.00 1.08 H new ATOM 0 HB3 ARG A 13 1.605 4.956 -3.776 1.00 1.08 H new ATOM 0 HG2 ARG A 13 4.554 5.315 -3.728 1.00 1.94 H new ATOM 0 HG3 ARG A 13 4.000 3.709 -3.297 1.00 1.94 H new ATOM 0 HD2 ARG A 13 4.175 3.476 -5.606 1.00 1.86 H new ATOM 0 HD3 ARG A 13 2.490 3.936 -5.469 1.00 1.86 H new ATOM 0 HE ARG A 13 4.151 6.282 -5.785 1.00 1.26 H new ATOM 0 HH11 ARG A 13 2.195 3.898 -7.491 1.00 2.88 H new ATOM 0 HH12 ARG A 13 2.458 4.636 -9.074 1.00 2.88 H new ATOM 0 HH21 ARG A 13 4.761 7.036 -7.898 1.00 2.53 H new ATOM 0 HH22 ARG A 13 3.901 6.401 -9.304 1.00 2.53 H new ATOM 221 N ARG A 14 0.342 6.777 -1.891 1.00 0.67 N ATOM 222 CA ARG A 14 -1.080 6.967 -1.718 1.00 0.66 C ATOM 223 C ARG A 14 -1.445 8.454 -1.778 1.00 0.71 C ATOM 224 O ARG A 14 -2.407 8.817 -2.455 1.00 0.76 O ATOM 225 CB ARG A 14 -1.487 6.307 -0.400 1.00 0.70 C ATOM 226 CG ARG A 14 -3.006 6.238 -0.267 1.00 0.81 C ATOM 227 CD ARG A 14 -3.405 5.678 1.097 1.00 0.91 C ATOM 228 NE ARG A 14 -2.960 6.578 2.168 1.00 1.36 N ATOM 229 CZ ARG A 14 -2.172 6.295 3.210 1.00 2.09 C ATOM 230 NH1 ARG A 14 -1.601 5.101 3.360 1.00 3.21 N ATOM 231 NH2 ARG A 14 -1.948 7.233 4.127 1.00 3.17 N ATOM 0 H ARG A 14 0.776 6.272 -1.118 1.00 0.67 H new ATOM 0 HA ARG A 14 -1.634 6.496 -2.530 1.00 0.66 H new ATOM 0 HB2 ARG A 14 -1.068 5.302 -0.348 1.00 0.70 H new ATOM 0 HB3 ARG A 14 -1.071 6.869 0.436 1.00 0.70 H new ATOM 0 HG2 ARG A 14 -3.433 7.233 -0.396 1.00 0.81 H new ATOM 0 HG3 ARG A 14 -3.417 5.610 -1.058 1.00 0.81 H new ATOM 0 HD2 ARG A 14 -4.487 5.553 1.144 1.00 0.91 H new ATOM 0 HD3 ARG A 14 -2.964 4.691 1.236 1.00 0.91 H new ATOM 0 HE ARG A 14 -3.294 7.540 2.110 1.00 1.36 H new ATOM 0 HH11 ARG A 14 -1.760 4.369 2.667 1.00 3.21 H new ATOM 0 HH12 ARG A 14 -1.005 4.919 4.167 1.00 3.21 H new ATOM 0 HH21 ARG A 14 -2.376 8.154 4.030 1.00 3.17 H new ATOM 0 HH22 ARG A 14 -1.349 7.031 4.927 1.00 3.17 H new ATOM 245 N LYS A 15 -0.690 9.321 -1.089 1.00 0.76 N ATOM 246 CA LYS A 15 -0.960 10.754 -1.148 1.00 0.86 C ATOM 247 C LYS A 15 -0.591 11.329 -2.514 1.00 0.87 C ATOM 248 O LYS A 15 -1.318 12.169 -3.035 1.00 0.99 O ATOM 249 CB LYS A 15 -0.320 11.529 0.012 1.00 1.07 C ATOM 250 CG LYS A 15 1.203 11.708 -0.060 1.00 1.60 C ATOM 251 CD LYS A 15 1.717 12.720 0.974 1.00 1.99 C ATOM 252 CE LYS A 15 1.366 12.355 2.422 1.00 3.54 C ATOM 253 NZ LYS A 15 1.861 11.016 2.795 1.00 5.01 N ATOM 0 H LYS A 15 0.097 9.057 -0.496 1.00 0.76 H new ATOM 0 HA LYS A 15 -2.035 10.882 -1.023 1.00 0.86 H new ATOM 0 HB2 LYS A 15 -0.780 12.516 0.062 1.00 1.07 H new ATOM 0 HB3 LYS A 15 -0.562 11.017 0.943 1.00 1.07 H new ATOM 0 HG2 LYS A 15 1.688 10.746 0.103 1.00 1.60 H new ATOM 0 HG3 LYS A 15 1.481 12.040 -1.060 1.00 1.60 H new ATOM 0 HD2 LYS A 15 2.800 12.802 0.882 1.00 1.99 H new ATOM 0 HD3 LYS A 15 1.302 13.702 0.745 1.00 1.99 H new ATOM 0 HE2 LYS A 15 1.792 13.099 3.096 1.00 3.54 H new ATOM 0 HE3 LYS A 15 0.284 12.390 2.552 1.00 3.54 H new ATOM 0 HZ1 LYS A 15 1.691 10.853 3.808 1.00 5.01 H new ATOM 0 HZ2 LYS A 15 1.360 10.294 2.239 1.00 5.01 H new ATOM 0 HZ3 LYS A 15 2.881 10.956 2.601 1.00 5.01 H new ATOM 267 N LYS A 16 0.525 10.879 -3.095 1.00 0.90 N ATOM 268 CA LYS A 16 0.948 11.314 -4.423 1.00 1.02 C ATOM 269 C LYS A 16 -0.167 11.024 -5.442 1.00 1.00 C ATOM 270 O LYS A 16 -0.486 11.867 -6.276 1.00 1.12 O ATOM 271 CB LYS A 16 2.297 10.665 -4.800 1.00 1.28 C ATOM 272 CG LYS A 16 2.968 11.398 -5.975 1.00 1.76 C ATOM 273 CD LYS A 16 4.252 10.723 -6.494 1.00 2.30 C ATOM 274 CE LYS A 16 5.423 10.731 -5.491 1.00 3.49 C ATOM 275 NZ LYS A 16 6.703 10.313 -6.117 1.00 4.32 N ATOM 0 H LYS A 16 1.155 10.207 -2.658 1.00 0.90 H new ATOM 0 HA LYS A 16 1.115 12.391 -4.426 1.00 1.02 H new ATOM 0 HB2 LYS A 16 2.961 10.676 -3.936 1.00 1.28 H new ATOM 0 HB3 LYS A 16 2.137 9.620 -5.065 1.00 1.28 H new ATOM 0 HG2 LYS A 16 2.254 11.474 -6.795 1.00 1.76 H new ATOM 0 HG3 LYS A 16 3.206 12.415 -5.665 1.00 1.76 H new ATOM 0 HD2 LYS A 16 4.024 9.691 -6.760 1.00 2.30 H new ATOM 0 HD3 LYS A 16 4.569 11.225 -7.408 1.00 2.30 H new ATOM 0 HE2 LYS A 16 5.535 11.732 -5.074 1.00 3.49 H new ATOM 0 HE3 LYS A 16 5.192 10.064 -4.661 1.00 3.49 H new ATOM 0 HZ1 LYS A 16 7.461 10.334 -5.405 1.00 4.32 H new ATOM 0 HZ2 LYS A 16 6.607 9.348 -6.492 1.00 4.32 H new ATOM 0 HZ3 LYS A 16 6.939 10.964 -6.893 1.00 4.32 H new ATOM 289 N LEU A 17 -0.773 9.838 -5.347 1.00 0.94 N ATOM 290 CA LEU A 17 -1.895 9.405 -6.174 1.00 1.05 C ATOM 291 C LEU A 17 -3.215 10.042 -5.718 1.00 1.01 C ATOM 292 O LEU A 17 -4.139 10.166 -6.516 1.00 1.22 O ATOM 293 CB LEU A 17 -1.989 7.874 -6.132 1.00 1.13 C ATOM 294 CG LEU A 17 -0.752 7.172 -6.721 1.00 1.35 C ATOM 295 CD1 LEU A 17 -0.753 5.705 -6.286 1.00 1.52 C ATOM 296 CD2 LEU A 17 -0.733 7.242 -8.252 1.00 1.62 C ATOM 0 H LEU A 17 -0.485 9.132 -4.670 1.00 0.94 H new ATOM 0 HA LEU A 17 -1.720 9.734 -7.198 1.00 1.05 H new ATOM 0 HB2 LEU A 17 -2.123 7.553 -5.099 1.00 1.13 H new ATOM 0 HB3 LEU A 17 -2.875 7.556 -6.682 1.00 1.13 H new ATOM 0 HG LEU A 17 0.135 7.684 -6.349 1.00 1.35 H new ATOM 0 HD11 LEU A 17 0.121 5.202 -6.700 1.00 1.52 H new ATOM 0 HD12 LEU A 17 -0.723 5.648 -5.198 1.00 1.52 H new ATOM 0 HD13 LEU A 17 -1.658 5.218 -6.650 1.00 1.52 H new ATOM 0 HD21 LEU A 17 0.156 6.735 -8.628 1.00 1.62 H new ATOM 0 HD22 LEU A 17 -1.624 6.756 -8.650 1.00 1.62 H new ATOM 0 HD23 LEU A 17 -0.717 8.285 -8.568 1.00 1.62 H new ATOM 308 N LYS A 18 -3.299 10.441 -4.444 1.00 0.86 N ATOM 309 CA LYS A 18 -4.411 11.143 -3.808 1.00 0.90 C ATOM 310 C LYS A 18 -5.568 10.182 -3.501 1.00 0.88 C ATOM 311 O LYS A 18 -6.735 10.545 -3.645 1.00 1.05 O ATOM 312 CB LYS A 18 -4.866 12.378 -4.616 1.00 1.18 C ATOM 313 CG LYS A 18 -3.728 13.350 -4.983 1.00 1.38 C ATOM 314 CD LYS A 18 -3.324 14.296 -3.841 1.00 1.71 C ATOM 315 CE LYS A 18 -4.054 15.647 -3.882 1.00 2.67 C ATOM 316 NZ LYS A 18 -5.523 15.505 -3.826 1.00 4.08 N ATOM 0 H LYS A 18 -2.537 10.268 -3.788 1.00 0.86 H new ATOM 0 HA LYS A 18 -4.050 11.529 -2.855 1.00 0.90 H new ATOM 0 HB2 LYS A 18 -5.349 12.040 -5.533 1.00 1.18 H new ATOM 0 HB3 LYS A 18 -5.618 12.918 -4.040 1.00 1.18 H new ATOM 0 HG2 LYS A 18 -2.855 12.773 -5.290 1.00 1.38 H new ATOM 0 HG3 LYS A 18 -4.035 13.945 -5.843 1.00 1.38 H new ATOM 0 HD2 LYS A 18 -3.528 13.810 -2.887 1.00 1.71 H new ATOM 0 HD3 LYS A 18 -2.249 14.471 -3.887 1.00 1.71 H new ATOM 0 HE2 LYS A 18 -3.721 16.261 -3.045 1.00 2.67 H new ATOM 0 HE3 LYS A 18 -3.779 16.176 -4.795 1.00 2.67 H new ATOM 0 HZ1 LYS A 18 -5.963 16.447 -3.823 1.00 4.08 H new ATOM 0 HZ2 LYS A 18 -5.852 14.972 -4.656 1.00 4.08 H new ATOM 0 HZ3 LYS A 18 -5.790 14.995 -2.960 1.00 4.08 H new ATOM 330 N ILE A 19 -5.252 8.964 -3.050 1.00 0.73 N ATOM 331 CA ILE A 19 -6.241 7.913 -2.807 1.00 0.74 C ATOM 332 C ILE A 19 -6.623 7.905 -1.318 1.00 0.72 C ATOM 333 O ILE A 19 -5.751 7.815 -0.456 1.00 0.78 O ATOM 334 CB ILE A 19 -5.681 6.556 -3.284 1.00 0.72 C ATOM 335 CG1 ILE A 19 -5.371 6.604 -4.793 1.00 0.84 C ATOM 336 CG2 ILE A 19 -6.677 5.422 -2.997 1.00 0.82 C ATOM 337 CD1 ILE A 19 -4.599 5.376 -5.288 1.00 0.90 C ATOM 0 H ILE A 19 -4.295 8.679 -2.842 1.00 0.73 H new ATOM 0 HA ILE A 19 -7.151 8.104 -3.376 1.00 0.74 H new ATOM 0 HB ILE A 19 -4.760 6.360 -2.735 1.00 0.72 H new ATOM 0 HG12 ILE A 19 -6.306 6.686 -5.347 1.00 0.84 H new ATOM 0 HG13 ILE A 19 -4.792 7.502 -5.010 1.00 0.84 H new ATOM 0 HG21 ILE A 19 -6.260 4.476 -3.342 1.00 0.82 H new ATOM 0 HG22 ILE A 19 -6.866 5.366 -1.925 1.00 0.82 H new ATOM 0 HG23 ILE A 19 -7.613 5.619 -3.520 1.00 0.82 H new ATOM 0 HD11 ILE A 19 -4.412 5.471 -6.358 1.00 0.90 H new ATOM 0 HD12 ILE A 19 -3.649 5.306 -4.758 1.00 0.90 H new ATOM 0 HD13 ILE A 19 -5.186 4.477 -5.101 1.00 0.90 H new ATOM 349 N ARG A 20 -7.919 7.983 -0.991 1.00 0.77 N ATOM 350 CA ARG A 20 -8.364 7.856 0.397 1.00 0.82 C ATOM 351 C ARG A 20 -8.112 6.438 0.918 1.00 0.74 C ATOM 352 O ARG A 20 -8.289 5.466 0.189 1.00 0.68 O ATOM 353 CB ARG A 20 -9.827 8.295 0.588 1.00 0.93 C ATOM 354 CG ARG A 20 -10.855 7.611 -0.318 1.00 2.11 C ATOM 355 CD ARG A 20 -12.272 8.156 -0.094 1.00 2.45 C ATOM 356 NE ARG A 20 -12.404 9.552 -0.547 1.00 2.87 N ATOM 357 CZ ARG A 20 -13.542 10.268 -0.510 1.00 3.81 C ATOM 358 NH1 ARG A 20 -14.659 9.717 -0.022 1.00 4.43 N ATOM 359 NH2 ARG A 20 -13.556 11.527 -0.961 1.00 4.90 N ATOM 0 H ARG A 20 -8.670 8.132 -1.665 1.00 0.77 H new ATOM 0 HA ARG A 20 -7.767 8.542 0.997 1.00 0.82 H new ATOM 0 HB2 ARG A 20 -10.108 8.113 1.625 1.00 0.93 H new ATOM 0 HB3 ARG A 20 -9.887 9.371 0.425 1.00 0.93 H new ATOM 0 HG2 ARG A 20 -10.572 7.755 -1.361 1.00 2.11 H new ATOM 0 HG3 ARG A 20 -10.846 6.537 -0.131 1.00 2.11 H new ATOM 0 HD2 ARG A 20 -12.989 7.532 -0.628 1.00 2.45 H new ATOM 0 HD3 ARG A 20 -12.521 8.093 0.965 1.00 2.45 H new ATOM 0 HE ARG A 20 -11.570 10.009 -0.916 1.00 2.87 H new ATOM 0 HH11 ARG A 20 -14.646 8.756 0.321 1.00 4.43 H new ATOM 0 HH12 ARG A 20 -15.524 10.257 0.007 1.00 4.43 H new ATOM 0 HH21 ARG A 20 -12.703 11.945 -1.333 1.00 4.90 H new ATOM 0 HH22 ARG A 20 -14.419 12.069 -0.933 1.00 4.90 H new ATOM 373 N GLN A 21 -7.705 6.312 2.184 1.00 0.78 N ATOM 374 CA GLN A 21 -7.193 5.058 2.735 1.00 0.79 C ATOM 375 C GLN A 21 -8.232 3.937 2.631 1.00 0.65 C ATOM 376 O GLN A 21 -7.910 2.813 2.252 1.00 0.65 O ATOM 377 CB GLN A 21 -6.657 5.253 4.166 1.00 1.03 C ATOM 378 CG GLN A 21 -5.930 6.607 4.299 1.00 1.46 C ATOM 379 CD GLN A 21 -4.816 6.721 5.340 1.00 1.83 C ATOM 380 OE1 GLN A 21 -4.175 7.768 5.391 1.00 3.29 O ATOM 381 NE2 GLN A 21 -4.506 5.678 6.105 1.00 1.20 N ATOM 0 H GLN A 21 -7.722 7.079 2.856 1.00 0.78 H new ATOM 0 HA GLN A 21 -6.343 4.743 2.130 1.00 0.79 H new ATOM 0 HB2 GLN A 21 -7.481 5.206 4.877 1.00 1.03 H new ATOM 0 HB3 GLN A 21 -5.973 4.442 4.417 1.00 1.03 H new ATOM 0 HG2 GLN A 21 -5.506 6.856 3.326 1.00 1.46 H new ATOM 0 HG3 GLN A 21 -6.678 7.367 4.524 1.00 1.46 H new ATOM 0 HE21 GLN A 21 -5.054 4.820 6.044 1.00 1.20 H new ATOM 0 HE22 GLN A 21 -3.720 5.736 6.753 1.00 1.20 H new ATOM 390 N ALA A 22 -9.494 4.260 2.914 1.00 0.63 N ATOM 391 CA ALA A 22 -10.601 3.336 2.724 1.00 0.64 C ATOM 392 C ALA A 22 -10.740 2.921 1.254 1.00 0.58 C ATOM 393 O ALA A 22 -10.974 1.746 0.964 1.00 0.68 O ATOM 394 CB ALA A 22 -11.891 3.970 3.247 1.00 0.73 C ATOM 0 H ALA A 22 -9.773 5.170 3.281 1.00 0.63 H new ATOM 0 HA ALA A 22 -10.399 2.427 3.291 1.00 0.64 H new ATOM 0 HB1 ALA A 22 -12.721 3.277 3.105 1.00 0.73 H new ATOM 0 HB2 ALA A 22 -11.783 4.193 4.308 1.00 0.73 H new ATOM 0 HB3 ALA A 22 -12.090 4.892 2.701 1.00 0.73 H new ATOM 400 N ALA A 23 -10.593 3.870 0.318 1.00 0.55 N ATOM 401 CA ALA A 23 -10.664 3.523 -1.099 1.00 0.52 C ATOM 402 C ALA A 23 -9.514 2.590 -1.457 1.00 0.48 C ATOM 403 O ALA A 23 -9.740 1.585 -2.123 1.00 0.50 O ATOM 404 CB ALA A 23 -10.676 4.752 -2.012 1.00 0.59 C ATOM 0 H ALA A 23 -10.429 4.857 0.514 1.00 0.55 H new ATOM 0 HA ALA A 23 -11.613 3.013 -1.265 1.00 0.52 H new ATOM 0 HB1 ALA A 23 -10.730 4.432 -3.053 1.00 0.59 H new ATOM 0 HB2 ALA A 23 -11.542 5.371 -1.778 1.00 0.59 H new ATOM 0 HB3 ALA A 23 -9.765 5.330 -1.857 1.00 0.59 H new ATOM 410 N LEU A 24 -8.296 2.893 -0.994 1.00 0.46 N ATOM 411 CA LEU A 24 -7.167 1.996 -1.196 1.00 0.42 C ATOM 412 C LEU A 24 -7.517 0.606 -0.663 1.00 0.34 C ATOM 413 O LEU A 24 -7.354 -0.382 -1.371 1.00 0.34 O ATOM 414 CB LEU A 24 -5.886 2.546 -0.553 1.00 0.48 C ATOM 415 CG LEU A 24 -4.675 1.624 -0.785 1.00 0.58 C ATOM 416 CD1 LEU A 24 -4.338 1.481 -2.272 1.00 0.69 C ATOM 417 CD2 LEU A 24 -3.451 2.184 -0.062 1.00 1.24 C ATOM 0 H LEU A 24 -8.074 3.747 -0.482 1.00 0.46 H new ATOM 0 HA LEU A 24 -6.967 1.919 -2.265 1.00 0.42 H new ATOM 0 HB2 LEU A 24 -5.672 3.534 -0.962 1.00 0.48 H new ATOM 0 HB3 LEU A 24 -6.045 2.672 0.518 1.00 0.48 H new ATOM 0 HG LEU A 24 -4.939 0.642 -0.394 1.00 0.58 H new ATOM 0 HD11 LEU A 24 -3.478 0.822 -2.388 1.00 0.69 H new ATOM 0 HD12 LEU A 24 -5.193 1.058 -2.800 1.00 0.69 H new ATOM 0 HD13 LEU A 24 -4.103 2.461 -2.688 1.00 0.69 H new ATOM 0 HD21 LEU A 24 -2.597 1.527 -0.230 1.00 1.24 H new ATOM 0 HD22 LEU A 24 -3.225 3.179 -0.446 1.00 1.24 H new ATOM 0 HD23 LEU A 24 -3.656 2.246 1.007 1.00 1.24 H new ATOM 429 N GLY A 25 -8.035 0.532 0.566 1.00 0.33 N ATOM 430 CA GLY A 25 -8.527 -0.710 1.143 1.00 0.36 C ATOM 431 C GLY A 25 -9.413 -1.465 0.155 1.00 0.44 C ATOM 432 O GLY A 25 -9.136 -2.617 -0.174 1.00 0.49 O ATOM 0 H GLY A 25 -8.123 1.337 1.186 1.00 0.33 H new ATOM 0 HA2 GLY A 25 -7.685 -1.338 1.433 1.00 0.36 H new ATOM 0 HA3 GLY A 25 -9.091 -0.494 2.050 1.00 0.36 H new ATOM 436 N LYS A 26 -10.455 -0.804 -0.359 1.00 0.54 N ATOM 437 CA LYS A 26 -11.342 -1.410 -1.342 1.00 0.69 C ATOM 438 C LYS A 26 -10.596 -1.853 -2.609 1.00 0.57 C ATOM 439 O LYS A 26 -10.848 -2.951 -3.097 1.00 0.62 O ATOM 440 CB LYS A 26 -12.516 -0.470 -1.650 1.00 0.95 C ATOM 441 CG LYS A 26 -13.469 -1.088 -2.688 1.00 1.73 C ATOM 442 CD LYS A 26 -14.853 -0.421 -2.695 1.00 1.94 C ATOM 443 CE LYS A 26 -15.878 -1.156 -1.815 1.00 2.88 C ATOM 444 NZ LYS A 26 -15.445 -1.282 -0.409 1.00 3.86 N ATOM 0 H LYS A 26 -10.701 0.153 -0.106 1.00 0.54 H new ATOM 0 HA LYS A 26 -11.750 -2.324 -0.909 1.00 0.69 H new ATOM 0 HB2 LYS A 26 -13.064 -0.256 -0.732 1.00 0.95 H new ATOM 0 HB3 LYS A 26 -12.135 0.481 -2.023 1.00 0.95 H new ATOM 0 HG2 LYS A 26 -13.024 -1.002 -3.679 1.00 1.73 H new ATOM 0 HG3 LYS A 26 -13.584 -2.152 -2.481 1.00 1.73 H new ATOM 0 HD2 LYS A 26 -14.756 0.608 -2.348 1.00 1.94 H new ATOM 0 HD3 LYS A 26 -15.225 -0.379 -3.719 1.00 1.94 H new ATOM 0 HE2 LYS A 26 -16.828 -0.623 -1.851 1.00 2.88 H new ATOM 0 HE3 LYS A 26 -16.055 -2.150 -2.226 1.00 2.88 H new ATOM 0 HZ1 LYS A 26 -16.203 -1.724 0.149 1.00 3.86 H new ATOM 0 HZ2 LYS A 26 -14.590 -1.872 -0.361 1.00 3.86 H new ATOM 0 HZ3 LYS A 26 -15.237 -0.339 -0.024 1.00 3.86 H new ATOM 458 N MET A 27 -9.716 -1.010 -3.160 1.00 0.49 N ATOM 459 CA MET A 27 -8.963 -1.326 -4.370 1.00 0.51 C ATOM 460 C MET A 27 -8.130 -2.594 -4.176 1.00 0.45 C ATOM 461 O MET A 27 -8.178 -3.504 -4.999 1.00 0.69 O ATOM 462 CB MET A 27 -8.032 -0.166 -4.747 1.00 0.85 C ATOM 463 CG MET A 27 -8.754 1.068 -5.290 1.00 1.17 C ATOM 464 SD MET A 27 -7.636 2.469 -5.549 1.00 1.05 S ATOM 465 CE MET A 27 -8.764 3.662 -6.292 1.00 1.76 C ATOM 0 H MET A 27 -9.508 -0.088 -2.776 1.00 0.49 H new ATOM 0 HA MET A 27 -9.682 -1.488 -5.173 1.00 0.51 H new ATOM 0 HB2 MET A 27 -7.455 0.122 -3.868 1.00 0.85 H new ATOM 0 HB3 MET A 27 -7.320 -0.515 -5.495 1.00 0.85 H new ATOM 0 HG2 MET A 27 -9.239 0.815 -6.233 1.00 1.17 H new ATOM 0 HG3 MET A 27 -9.541 1.359 -4.595 1.00 1.17 H new ATOM 0 HE1 MET A 27 -8.225 4.584 -6.512 1.00 1.76 H new ATOM 0 HE2 MET A 27 -9.172 3.251 -7.215 1.00 1.76 H new ATOM 0 HE3 MET A 27 -9.578 3.874 -5.599 1.00 1.76 H new ATOM 475 N VAL A 28 -7.338 -2.630 -3.103 1.00 0.36 N ATOM 476 CA VAL A 28 -6.467 -3.758 -2.807 1.00 0.42 C ATOM 477 C VAL A 28 -7.311 -4.988 -2.470 1.00 0.49 C ATOM 478 O VAL A 28 -6.966 -6.105 -2.845 1.00 0.69 O ATOM 479 CB VAL A 28 -5.507 -3.400 -1.659 1.00 0.38 C ATOM 480 CG1 VAL A 28 -4.519 -4.544 -1.410 1.00 0.44 C ATOM 481 CG2 VAL A 28 -4.661 -2.174 -2.007 1.00 0.42 C ATOM 0 H VAL A 28 -7.286 -1.876 -2.418 1.00 0.36 H new ATOM 0 HA VAL A 28 -5.862 -3.992 -3.683 1.00 0.42 H new ATOM 0 HB VAL A 28 -6.127 -3.208 -0.783 1.00 0.38 H new ATOM 0 HG11 VAL A 28 -3.848 -4.274 -0.595 1.00 0.44 H new ATOM 0 HG12 VAL A 28 -5.068 -5.447 -1.144 1.00 0.44 H new ATOM 0 HG13 VAL A 28 -3.938 -4.726 -2.314 1.00 0.44 H new ATOM 0 HG21 VAL A 28 -3.993 -1.946 -1.177 1.00 0.42 H new ATOM 0 HG22 VAL A 28 -4.072 -2.380 -2.901 1.00 0.42 H new ATOM 0 HG23 VAL A 28 -5.315 -1.321 -2.192 1.00 0.42 H new ATOM 491 N GLY A 29 -8.405 -4.774 -1.737 1.00 0.58 N ATOM 492 CA GLY A 29 -9.260 -5.826 -1.218 1.00 0.75 C ATOM 493 C GLY A 29 -8.854 -6.168 0.213 1.00 0.74 C ATOM 494 O GLY A 29 -8.757 -7.340 0.567 1.00 0.91 O ATOM 0 H GLY A 29 -8.723 -3.838 -1.485 1.00 0.58 H new ATOM 0 HA2 GLY A 29 -10.301 -5.505 -1.243 1.00 0.75 H new ATOM 0 HA3 GLY A 29 -9.184 -6.712 -1.848 1.00 0.75 H new ATOM 498 N VAL A 30 -8.649 -5.142 1.047 1.00 0.57 N ATOM 499 CA VAL A 30 -8.467 -5.289 2.483 1.00 0.58 C ATOM 500 C VAL A 30 -9.377 -4.295 3.204 1.00 0.57 C ATOM 501 O VAL A 30 -9.811 -3.295 2.631 1.00 0.50 O ATOM 502 CB VAL A 30 -7.001 -5.075 2.907 1.00 0.55 C ATOM 503 CG1 VAL A 30 -6.004 -6.007 2.218 1.00 0.60 C ATOM 504 CG2 VAL A 30 -6.516 -3.641 2.683 1.00 0.52 C ATOM 0 H VAL A 30 -8.605 -4.173 0.731 1.00 0.57 H new ATOM 0 HA VAL A 30 -8.732 -6.310 2.758 1.00 0.58 H new ATOM 0 HB VAL A 30 -7.023 -5.305 3.972 1.00 0.55 H new ATOM 0 HG11 VAL A 30 -4.997 -5.789 2.573 1.00 0.60 H new ATOM 0 HG12 VAL A 30 -6.254 -7.042 2.449 1.00 0.60 H new ATOM 0 HG13 VAL A 30 -6.049 -5.855 1.140 1.00 0.60 H new ATOM 0 HG21 VAL A 30 -5.477 -3.554 3.001 1.00 0.52 H new ATOM 0 HG22 VAL A 30 -6.594 -3.392 1.625 1.00 0.52 H new ATOM 0 HG23 VAL A 30 -7.131 -2.954 3.264 1.00 0.52 H new ATOM 514 N SER A 31 -9.629 -4.539 4.488 1.00 0.79 N ATOM 515 CA SER A 31 -10.242 -3.569 5.373 1.00 0.70 C ATOM 516 C SER A 31 -9.310 -2.363 5.524 1.00 0.62 C ATOM 517 O SER A 31 -8.109 -2.550 5.709 1.00 0.82 O ATOM 518 CB SER A 31 -10.443 -4.263 6.723 1.00 0.73 C ATOM 519 OG SER A 31 -9.273 -4.999 7.034 1.00 1.02 O ATOM 0 H SER A 31 -9.409 -5.426 4.941 1.00 0.79 H new ATOM 0 HA SER A 31 -11.195 -3.214 4.982 1.00 0.70 H new ATOM 0 HB2 SER A 31 -10.644 -3.526 7.501 1.00 0.73 H new ATOM 0 HB3 SER A 31 -11.307 -4.926 6.682 1.00 0.73 H new ATOM 0 HG SER A 31 -8.483 -4.444 6.865 1.00 1.02 H new ATOM 525 N ASN A 32 -9.865 -1.145 5.523 1.00 0.53 N ATOM 526 CA ASN A 32 -9.166 0.116 5.796 1.00 0.56 C ATOM 527 C ASN A 32 -8.139 -0.039 6.924 1.00 0.56 C ATOM 528 O ASN A 32 -7.019 0.467 6.830 1.00 0.60 O ATOM 529 CB ASN A 32 -10.227 1.171 6.157 1.00 0.63 C ATOM 530 CG ASN A 32 -9.741 2.588 6.490 1.00 1.81 C ATOM 531 OD1 ASN A 32 -8.454 2.839 6.715 1.00 2.90 O flip ATOM 532 ND2 ASN A 32 -10.561 3.494 6.574 1.00 3.17 N flip ATOM 0 H ASN A 32 -10.856 -1.006 5.323 1.00 0.53 H new ATOM 0 HA ASN A 32 -8.607 0.426 4.913 1.00 0.56 H new ATOM 0 HB2 ASN A 32 -10.925 1.243 5.323 1.00 0.63 H new ATOM 0 HB3 ASN A 32 -10.791 0.800 7.013 1.00 0.63 H new ATOM 0 HD21 ASN A 32 -11.549 3.306 6.402 1.00 3.17 H new ATOM 0 HD22 ASN A 32 -10.256 4.437 6.816 1.00 3.17 H new ATOM 539 N VAL A 33 -8.524 -0.702 8.011 1.00 0.54 N ATOM 540 CA VAL A 33 -7.640 -0.900 9.147 1.00 0.59 C ATOM 541 C VAL A 33 -6.346 -1.601 8.732 1.00 0.49 C ATOM 542 O VAL A 33 -5.276 -1.207 9.183 1.00 0.50 O ATOM 543 CB VAL A 33 -8.396 -1.641 10.257 1.00 0.73 C ATOM 544 CG1 VAL A 33 -7.441 -2.153 11.345 1.00 0.79 C ATOM 545 CG2 VAL A 33 -9.422 -0.666 10.854 1.00 0.94 C ATOM 0 H VAL A 33 -9.451 -1.113 8.125 1.00 0.54 H new ATOM 0 HA VAL A 33 -7.333 0.068 9.543 1.00 0.59 H new ATOM 0 HB VAL A 33 -8.895 -2.516 9.840 1.00 0.73 H new ATOM 0 HG11 VAL A 33 -8.012 -2.673 12.115 1.00 0.79 H new ATOM 0 HG12 VAL A 33 -6.720 -2.840 10.902 1.00 0.79 H new ATOM 0 HG13 VAL A 33 -6.913 -1.310 11.791 1.00 0.79 H new ATOM 0 HG21 VAL A 33 -9.978 -1.164 11.648 1.00 0.94 H new ATOM 0 HG22 VAL A 33 -8.904 0.202 11.262 1.00 0.94 H new ATOM 0 HG23 VAL A 33 -10.113 -0.343 10.075 1.00 0.94 H new ATOM 555 N ALA A 34 -6.420 -2.617 7.871 1.00 0.44 N ATOM 556 CA ALA A 34 -5.227 -3.306 7.406 1.00 0.40 C ATOM 557 C ALA A 34 -4.270 -2.318 6.735 1.00 0.34 C ATOM 558 O ALA A 34 -3.086 -2.299 7.059 1.00 0.37 O ATOM 559 CB ALA A 34 -5.591 -4.453 6.466 1.00 0.39 C ATOM 0 H ALA A 34 -7.293 -2.976 7.485 1.00 0.44 H new ATOM 0 HA ALA A 34 -4.718 -3.738 8.268 1.00 0.40 H new ATOM 0 HB1 ALA A 34 -4.681 -4.952 6.132 1.00 0.39 H new ATOM 0 HB2 ALA A 34 -6.225 -5.167 6.992 1.00 0.39 H new ATOM 0 HB3 ALA A 34 -6.127 -4.059 5.602 1.00 0.39 H new ATOM 565 N ILE A 35 -4.791 -1.465 5.839 1.00 0.32 N ATOM 566 CA ILE A 35 -4.008 -0.365 5.274 1.00 0.35 C ATOM 567 C ILE A 35 -3.353 0.428 6.406 1.00 0.41 C ATOM 568 O ILE A 35 -2.148 0.658 6.373 1.00 0.45 O ATOM 569 CB ILE A 35 -4.846 0.576 4.379 1.00 0.36 C ATOM 570 CG1 ILE A 35 -5.606 -0.129 3.245 1.00 0.33 C ATOM 571 CG2 ILE A 35 -3.965 1.694 3.803 1.00 0.41 C ATOM 572 CD1 ILE A 35 -4.699 -0.855 2.247 1.00 0.36 C ATOM 0 H ILE A 35 -5.749 -1.519 5.494 1.00 0.32 H new ATOM 0 HA ILE A 35 -3.246 -0.806 4.632 1.00 0.35 H new ATOM 0 HB ILE A 35 -5.610 0.993 5.035 1.00 0.36 H new ATOM 0 HG12 ILE A 35 -6.301 -0.848 3.679 1.00 0.33 H new ATOM 0 HG13 ILE A 35 -6.203 0.608 2.708 1.00 0.33 H new ATOM 0 HG21 ILE A 35 -4.571 2.348 3.175 1.00 0.41 H new ATOM 0 HG22 ILE A 35 -3.533 2.273 4.619 1.00 0.41 H new ATOM 0 HG23 ILE A 35 -3.166 1.256 3.206 1.00 0.41 H new ATOM 0 HD11 ILE A 35 -5.309 -1.327 1.477 1.00 0.36 H new ATOM 0 HD12 ILE A 35 -4.021 -0.138 1.783 1.00 0.36 H new ATOM 0 HD13 ILE A 35 -4.120 -1.617 2.769 1.00 0.36 H new ATOM 584 N SER A 36 -4.144 0.850 7.398 1.00 0.46 N ATOM 585 CA SER A 36 -3.637 1.615 8.534 1.00 0.56 C ATOM 586 C SER A 36 -2.460 0.896 9.207 1.00 0.55 C ATOM 587 O SER A 36 -1.412 1.496 9.436 1.00 0.64 O ATOM 588 CB SER A 36 -4.771 1.921 9.524 1.00 0.69 C ATOM 589 OG SER A 36 -4.376 2.924 10.439 1.00 0.97 O ATOM 0 H SER A 36 -5.147 0.670 7.433 1.00 0.46 H new ATOM 0 HA SER A 36 -3.255 2.568 8.168 1.00 0.56 H new ATOM 0 HB2 SER A 36 -5.658 2.246 8.980 1.00 0.69 H new ATOM 0 HB3 SER A 36 -5.043 1.015 10.065 1.00 0.69 H new ATOM 0 HG SER A 36 -5.111 3.107 11.061 1.00 0.97 H new ATOM 595 N GLN A 37 -2.618 -0.389 9.533 1.00 0.52 N ATOM 596 CA GLN A 37 -1.571 -1.176 10.174 1.00 0.56 C ATOM 597 C GLN A 37 -0.331 -1.302 9.285 1.00 0.55 C ATOM 598 O GLN A 37 0.791 -1.170 9.776 1.00 0.68 O ATOM 599 CB GLN A 37 -2.108 -2.547 10.593 1.00 0.69 C ATOM 600 CG GLN A 37 -3.234 -2.430 11.627 1.00 0.87 C ATOM 601 CD GLN A 37 -3.345 -3.698 12.462 1.00 1.23 C ATOM 602 OE1 GLN A 37 -4.188 -4.551 12.202 1.00 2.03 O ATOM 603 NE2 GLN A 37 -2.498 -3.823 13.477 1.00 1.99 N ATOM 0 H GLN A 37 -3.477 -0.910 9.358 1.00 0.52 H new ATOM 0 HA GLN A 37 -1.259 -0.647 11.075 1.00 0.56 H new ATOM 0 HB2 GLN A 37 -2.476 -3.076 9.714 1.00 0.69 H new ATOM 0 HB3 GLN A 37 -1.295 -3.144 11.007 1.00 0.69 H new ATOM 0 HG2 GLN A 37 -3.046 -1.577 12.279 1.00 0.87 H new ATOM 0 HG3 GLN A 37 -4.180 -2.241 11.119 1.00 0.87 H new ATOM 0 HE21 GLN A 37 -1.811 -3.092 13.661 1.00 1.99 H new ATOM 0 HE22 GLN A 37 -2.534 -4.650 14.073 1.00 1.99 H new ATOM 612 N TRP A 38 -0.526 -1.545 7.986 1.00 0.49 N ATOM 613 CA TRP A 38 0.544 -1.531 6.999 1.00 0.55 C ATOM 614 C TRP A 38 1.297 -0.199 7.024 1.00 0.61 C ATOM 615 O TRP A 38 2.504 -0.194 7.252 1.00 0.74 O ATOM 616 CB TRP A 38 -0.005 -1.862 5.603 1.00 0.51 C ATOM 617 CG TRP A 38 -0.409 -3.278 5.335 1.00 0.49 C ATOM 618 CD1 TRP A 38 -0.004 -4.394 5.981 1.00 0.53 C ATOM 619 CD2 TRP A 38 -1.216 -3.745 4.226 1.00 0.48 C ATOM 620 NE1 TRP A 38 -0.531 -5.510 5.365 1.00 0.51 N ATOM 621 CE2 TRP A 38 -1.269 -5.166 4.253 1.00 0.49 C ATOM 622 CE3 TRP A 38 -1.851 -3.094 3.157 1.00 0.50 C ATOM 623 CZ2 TRP A 38 -1.927 -5.904 3.260 1.00 0.50 C ATOM 624 CZ3 TRP A 38 -2.458 -3.819 2.119 1.00 0.52 C ATOM 625 CH2 TRP A 38 -2.512 -5.223 2.177 1.00 0.52 C ATOM 0 H TRP A 38 -1.442 -1.759 7.592 1.00 0.49 H new ATOM 0 HA TRP A 38 1.265 -2.306 7.257 1.00 0.55 H new ATOM 0 HB2 TRP A 38 -0.872 -1.226 5.423 1.00 0.51 H new ATOM 0 HB3 TRP A 38 0.752 -1.584 4.870 1.00 0.51 H new ATOM 0 HD1 TRP A 38 0.637 -4.410 6.850 1.00 0.53 H new ATOM 0 HE1 TRP A 38 -0.392 -6.467 5.691 1.00 0.51 H new ATOM 0 HE3 TRP A 38 -1.873 -2.015 3.132 1.00 0.50 H new ATOM 0 HZ2 TRP A 38 -1.984 -6.981 3.325 1.00 0.50 H new ATOM 0 HZ3 TRP A 38 -2.884 -3.298 1.275 1.00 0.52 H new ATOM 0 HH2 TRP A 38 -3.002 -5.778 1.391 1.00 0.52 H new ATOM 636 N GLU A 39 0.632 0.943 6.818 1.00 0.60 N ATOM 637 CA GLU A 39 1.365 2.203 6.788 1.00 0.82 C ATOM 638 C GLU A 39 2.023 2.519 8.134 1.00 0.79 C ATOM 639 O GLU A 39 3.189 2.912 8.187 1.00 1.14 O ATOM 640 CB GLU A 39 0.551 3.363 6.222 1.00 1.19 C ATOM 641 CG GLU A 39 -0.767 3.673 6.944 1.00 1.17 C ATOM 642 CD GLU A 39 -1.231 5.074 6.627 1.00 1.36 C ATOM 643 OE1 GLU A 39 -0.636 5.681 5.710 1.00 1.68 O ATOM 644 OE2 GLU A 39 -2.089 5.615 7.354 1.00 2.39 O ATOM 0 H GLU A 39 -0.375 1.018 6.675 1.00 0.60 H new ATOM 0 HA GLU A 39 2.180 2.065 6.077 1.00 0.82 H new ATOM 0 HB2 GLU A 39 1.171 4.259 6.239 1.00 1.19 H new ATOM 0 HB3 GLU A 39 0.328 3.149 5.177 1.00 1.19 H new ATOM 0 HG2 GLU A 39 -1.530 2.955 6.643 1.00 1.17 H new ATOM 0 HG3 GLU A 39 -0.633 3.564 8.020 1.00 1.17 H new ATOM 651 N ARG A 40 1.297 2.293 9.231 1.00 0.77 N ATOM 652 CA ARG A 40 1.842 2.421 10.577 1.00 0.94 C ATOM 653 C ARG A 40 2.942 1.385 10.848 1.00 1.01 C ATOM 654 O ARG A 40 3.608 1.473 11.877 1.00 1.43 O ATOM 655 CB ARG A 40 0.709 2.346 11.608 1.00 1.55 C ATOM 656 CG ARG A 40 -0.184 3.597 11.523 1.00 1.57 C ATOM 657 CD ARG A 40 -1.501 3.478 12.303 1.00 2.10 C ATOM 658 NE ARG A 40 -1.287 3.060 13.700 1.00 2.92 N ATOM 659 CZ ARG A 40 -1.305 1.794 14.151 1.00 3.90 C ATOM 660 NH1 ARG A 40 -1.655 0.798 13.333 1.00 4.21 N ATOM 661 NH2 ARG A 40 -0.955 1.539 15.414 1.00 5.43 N ATOM 0 H ARG A 40 0.316 2.016 9.207 1.00 0.77 H new ATOM 0 HA ARG A 40 2.318 3.397 10.667 1.00 0.94 H new ATOM 0 HB2 ARG A 40 0.110 1.452 11.434 1.00 1.55 H new ATOM 0 HB3 ARG A 40 1.127 2.259 12.611 1.00 1.55 H new ATOM 0 HG2 ARG A 40 0.373 4.455 11.900 1.00 1.57 H new ATOM 0 HG3 ARG A 40 -0.411 3.799 10.476 1.00 1.57 H new ATOM 0 HD2 ARG A 40 -2.018 4.438 12.288 1.00 2.10 H new ATOM 0 HD3 ARG A 40 -2.151 2.758 11.806 1.00 2.10 H new ATOM 0 HE ARG A 40 -1.110 3.796 14.384 1.00 2.92 H new ATOM 0 HH11 ARG A 40 -1.909 0.998 12.366 1.00 4.21 H new ATOM 0 HH12 ARG A 40 -1.668 -0.163 13.676 1.00 4.21 H new ATOM 0 HH21 ARG A 40 -0.676 2.303 16.030 1.00 5.43 H new ATOM 0 HH22 ARG A 40 -0.966 0.581 15.763 1.00 5.43 H new ATOM 675 N SER A 41 3.174 0.445 9.924 1.00 1.09 N ATOM 676 CA SER A 41 4.312 -0.455 9.921 1.00 1.70 C ATOM 677 C SER A 41 4.261 -1.416 11.109 1.00 1.15 C ATOM 678 O SER A 41 5.293 -1.725 11.701 1.00 1.41 O ATOM 679 CB SER A 41 5.615 0.351 9.834 1.00 2.80 C ATOM 680 OG SER A 41 5.560 1.261 8.743 1.00 4.19 O ATOM 0 H SER A 41 2.547 0.292 9.134 1.00 1.09 H new ATOM 0 HA SER A 41 4.274 -1.089 9.035 1.00 1.70 H new ATOM 0 HB2 SER A 41 5.776 0.897 10.764 1.00 2.80 H new ATOM 0 HB3 SER A 41 6.461 -0.325 9.710 1.00 2.80 H new ATOM 0 HG SER A 41 4.760 1.821 8.824 1.00 4.19 H new ATOM 686 N GLU A 42 3.057 -1.903 11.428 1.00 0.87 N ATOM 687 CA GLU A 42 2.859 -3.002 12.363 1.00 1.02 C ATOM 688 C GLU A 42 2.937 -4.304 11.567 1.00 1.03 C ATOM 689 O GLU A 42 3.887 -5.073 11.687 1.00 1.61 O ATOM 690 CB GLU A 42 1.497 -2.856 13.057 1.00 1.40 C ATOM 691 CG GLU A 42 1.471 -1.657 14.011 1.00 1.76 C ATOM 692 CD GLU A 42 0.089 -1.435 14.601 1.00 1.80 C ATOM 693 OE1 GLU A 42 -0.907 -1.681 13.882 1.00 2.20 O ATOM 694 OE2 GLU A 42 0.007 -0.883 15.716 1.00 2.95 O ATOM 0 H GLU A 42 2.188 -1.538 11.038 1.00 0.87 H new ATOM 0 HA GLU A 42 3.624 -2.999 13.140 1.00 1.02 H new ATOM 0 HB2 GLU A 42 0.716 -2.739 12.305 1.00 1.40 H new ATOM 0 HB3 GLU A 42 1.272 -3.767 13.612 1.00 1.40 H new ATOM 0 HG2 GLU A 42 2.188 -1.817 14.816 1.00 1.76 H new ATOM 0 HG3 GLU A 42 1.786 -0.761 13.477 1.00 1.76 H new ATOM 701 N THR A 43 1.921 -4.537 10.739 1.00 0.88 N ATOM 702 CA THR A 43 1.875 -5.623 9.781 1.00 0.94 C ATOM 703 C THR A 43 2.666 -5.231 8.532 1.00 0.82 C ATOM 704 O THR A 43 2.877 -4.044 8.289 1.00 0.76 O ATOM 705 CB THR A 43 0.402 -5.853 9.428 1.00 1.14 C ATOM 706 OG1 THR A 43 -0.231 -4.597 9.253 1.00 1.12 O ATOM 707 CG2 THR A 43 -0.326 -6.587 10.557 1.00 1.54 C ATOM 0 H THR A 43 1.085 -3.953 10.721 1.00 0.88 H new ATOM 0 HA THR A 43 2.314 -6.533 10.191 1.00 0.94 H new ATOM 0 HB THR A 43 0.360 -6.453 8.519 1.00 1.14 H new ATOM 0 HG1 THR A 43 -0.293 -4.392 8.297 1.00 1.12 H new ATOM 0 HG21 THR A 43 -1.369 -6.737 10.280 1.00 1.54 H new ATOM 0 HG22 THR A 43 0.147 -7.554 10.727 1.00 1.54 H new ATOM 0 HG23 THR A 43 -0.275 -5.993 11.470 1.00 1.54 H new ATOM 715 N GLU A 44 3.012 -6.222 7.706 1.00 0.99 N ATOM 716 CA GLU A 44 3.652 -6.054 6.407 1.00 1.04 C ATOM 717 C GLU A 44 2.810 -6.856 5.405 1.00 0.87 C ATOM 718 O GLU A 44 2.343 -7.940 5.760 1.00 1.01 O ATOM 719 CB GLU A 44 5.096 -6.579 6.515 1.00 1.64 C ATOM 720 CG GLU A 44 5.960 -6.420 5.251 1.00 2.60 C ATOM 721 CD GLU A 44 6.449 -4.996 4.995 1.00 3.06 C ATOM 722 OE1 GLU A 44 5.860 -4.060 5.576 1.00 3.61 O ATOM 723 OE2 GLU A 44 7.397 -4.864 4.192 1.00 3.87 O ATOM 0 H GLU A 44 2.845 -7.201 7.937 1.00 0.99 H new ATOM 0 HA GLU A 44 3.705 -5.016 6.080 1.00 1.04 H new ATOM 0 HB2 GLU A 44 5.590 -6.063 7.338 1.00 1.64 H new ATOM 0 HB3 GLU A 44 5.060 -7.636 6.778 1.00 1.64 H new ATOM 0 HG2 GLU A 44 6.825 -7.079 5.332 1.00 2.60 H new ATOM 0 HG3 GLU A 44 5.384 -6.754 4.388 1.00 2.60 H new ATOM 730 N PRO A 45 2.548 -6.343 4.193 1.00 0.70 N ATOM 731 CA PRO A 45 1.830 -7.072 3.159 1.00 0.61 C ATOM 732 C PRO A 45 2.709 -8.192 2.600 1.00 0.66 C ATOM 733 O PRO A 45 3.880 -7.969 2.297 1.00 0.83 O ATOM 734 CB PRO A 45 1.538 -6.038 2.072 1.00 0.59 C ATOM 735 CG PRO A 45 2.687 -5.040 2.217 1.00 0.64 C ATOM 736 CD PRO A 45 2.953 -5.033 3.717 1.00 0.73 C ATOM 0 HA PRO A 45 0.919 -7.535 3.539 1.00 0.61 H new ATOM 0 HB2 PRO A 45 1.521 -6.491 1.081 1.00 0.59 H new ATOM 0 HB3 PRO A 45 0.569 -5.561 2.221 1.00 0.59 H new ATOM 0 HG2 PRO A 45 3.566 -5.353 1.653 1.00 0.64 H new ATOM 0 HG3 PRO A 45 2.410 -4.051 1.852 1.00 0.64 H new ATOM 0 HD2 PRO A 45 4.007 -4.848 3.927 1.00 0.73 H new ATOM 0 HD3 PRO A 45 2.386 -4.244 4.212 1.00 0.73 H new ATOM 744 N ASN A 46 2.144 -9.388 2.422 1.00 0.69 N ATOM 745 CA ASN A 46 2.827 -10.510 1.790 1.00 0.73 C ATOM 746 C ASN A 46 2.496 -10.575 0.307 1.00 0.71 C ATOM 747 O ASN A 46 1.555 -9.935 -0.144 1.00 0.73 O ATOM 748 CB ASN A 46 2.419 -11.828 2.457 1.00 0.81 C ATOM 749 CG ASN A 46 0.932 -12.117 2.242 1.00 1.00 C ATOM 750 OD1 ASN A 46 0.088 -11.261 2.490 1.00 1.59 O ATOM 751 ND2 ASN A 46 0.594 -13.308 1.755 1.00 1.59 N ATOM 0 H ASN A 46 1.191 -9.603 2.716 1.00 0.69 H new ATOM 0 HA ASN A 46 3.900 -10.360 1.910 1.00 0.73 H new ATOM 0 HB2 ASN A 46 3.014 -12.645 2.049 1.00 0.81 H new ATOM 0 HB3 ASN A 46 2.633 -11.780 3.525 1.00 0.81 H new ATOM 0 HD21 ASN A 46 -0.386 -13.527 1.579 1.00 1.59 H new ATOM 0 HD22 ASN A 46 1.315 -14.002 1.558 1.00 1.59 H new ATOM 758 N GLY A 47 3.272 -11.379 -0.424 1.00 0.70 N ATOM 759 CA GLY A 47 3.342 -11.452 -1.882 1.00 0.66 C ATOM 760 C GLY A 47 2.081 -11.000 -2.620 1.00 0.59 C ATOM 761 O GLY A 47 2.103 -9.993 -3.323 1.00 0.53 O ATOM 0 H GLY A 47 3.910 -12.040 0.019 1.00 0.70 H new ATOM 0 HA2 GLY A 47 4.179 -10.842 -2.220 1.00 0.66 H new ATOM 0 HA3 GLY A 47 3.561 -12.481 -2.168 1.00 0.66 H new ATOM 765 N GLU A 48 0.986 -11.746 -2.467 1.00 0.62 N ATOM 766 CA GLU A 48 -0.262 -11.460 -3.165 1.00 0.60 C ATOM 767 C GLU A 48 -0.737 -10.042 -2.824 1.00 0.52 C ATOM 768 O GLU A 48 -0.957 -9.212 -3.704 1.00 0.49 O ATOM 769 CB GLU A 48 -1.290 -12.548 -2.810 1.00 0.73 C ATOM 770 CG GLU A 48 -2.545 -12.516 -3.698 1.00 1.95 C ATOM 771 CD GLU A 48 -3.450 -11.320 -3.430 1.00 3.59 C ATOM 772 OE1 GLU A 48 -3.481 -10.889 -2.256 1.00 4.12 O ATOM 773 OE2 GLU A 48 -4.080 -10.855 -4.401 1.00 4.85 O ATOM 0 H GLU A 48 0.942 -12.562 -1.857 1.00 0.62 H new ATOM 0 HA GLU A 48 -0.120 -11.484 -4.245 1.00 0.60 H new ATOM 0 HB2 GLU A 48 -0.817 -13.526 -2.897 1.00 0.73 H new ATOM 0 HB3 GLU A 48 -1.588 -12.430 -1.768 1.00 0.73 H new ATOM 0 HG2 GLU A 48 -2.240 -12.503 -4.744 1.00 1.95 H new ATOM 0 HG3 GLU A 48 -3.113 -13.433 -3.543 1.00 1.95 H new ATOM 780 N ASN A 49 -0.840 -9.746 -1.529 1.00 0.57 N ATOM 781 CA ASN A 49 -1.349 -8.467 -1.057 1.00 0.58 C ATOM 782 C ASN A 49 -0.399 -7.340 -1.443 1.00 0.56 C ATOM 783 O ASN A 49 -0.843 -6.235 -1.733 1.00 0.63 O ATOM 784 CB ASN A 49 -1.549 -8.502 0.465 1.00 0.74 C ATOM 785 CG ASN A 49 -2.933 -8.970 0.921 1.00 1.05 C ATOM 786 OD1 ASN A 49 -3.386 -8.570 1.989 1.00 1.65 O ATOM 787 ND2 ASN A 49 -3.641 -9.799 0.161 1.00 1.01 N ATOM 0 H ASN A 49 -0.573 -10.387 -0.782 1.00 0.57 H new ATOM 0 HA ASN A 49 -2.313 -8.282 -1.530 1.00 0.58 H new ATOM 0 HB2 ASN A 49 -0.797 -9.160 0.901 1.00 0.74 H new ATOM 0 HB3 ASN A 49 -1.369 -7.504 0.864 1.00 0.74 H new ATOM 0 HD21 ASN A 49 -4.565 -10.106 0.465 1.00 1.01 H new ATOM 0 HD22 ASN A 49 -3.260 -10.129 -0.726 1.00 1.01 H new ATOM 794 N LEU A 50 0.905 -7.607 -1.452 1.00 0.60 N ATOM 795 CA LEU A 50 1.925 -6.675 -1.897 1.00 0.62 C ATOM 796 C LEU A 50 1.724 -6.371 -3.384 1.00 0.55 C ATOM 797 O LEU A 50 1.740 -5.208 -3.785 1.00 0.57 O ATOM 798 CB LEU A 50 3.311 -7.266 -1.586 1.00 0.69 C ATOM 799 CG LEU A 50 4.473 -6.373 -2.053 1.00 0.64 C ATOM 800 CD1 LEU A 50 4.375 -4.934 -1.535 1.00 1.69 C ATOM 801 CD2 LEU A 50 5.789 -6.995 -1.577 1.00 1.74 C ATOM 0 H LEU A 50 1.286 -8.501 -1.141 1.00 0.60 H new ATOM 0 HA LEU A 50 1.848 -5.726 -1.367 1.00 0.62 H new ATOM 0 HB2 LEU A 50 3.396 -7.428 -0.512 1.00 0.69 H new ATOM 0 HB3 LEU A 50 3.397 -8.242 -2.064 1.00 0.69 H new ATOM 0 HG LEU A 50 4.427 -6.318 -3.141 1.00 0.64 H new ATOM 0 HD11 LEU A 50 5.225 -4.357 -1.900 1.00 1.69 H new ATOM 0 HD12 LEU A 50 3.449 -4.482 -1.891 1.00 1.69 H new ATOM 0 HD13 LEU A 50 4.381 -4.938 -0.445 1.00 1.69 H new ATOM 0 HD21 LEU A 50 6.623 -6.373 -1.901 1.00 1.74 H new ATOM 0 HD22 LEU A 50 5.787 -7.062 -0.489 1.00 1.74 H new ATOM 0 HD23 LEU A 50 5.894 -7.993 -2.002 1.00 1.74 H new ATOM 813 N LEU A 51 1.501 -7.391 -4.215 1.00 0.49 N ATOM 814 CA LEU A 51 1.171 -7.181 -5.619 1.00 0.47 C ATOM 815 C LEU A 51 -0.110 -6.351 -5.741 1.00 0.42 C ATOM 816 O LEU A 51 -0.128 -5.359 -6.471 1.00 0.52 O ATOM 817 CB LEU A 51 1.048 -8.520 -6.362 1.00 0.48 C ATOM 818 CG LEU A 51 2.396 -9.241 -6.534 1.00 0.84 C ATOM 819 CD1 LEU A 51 2.149 -10.713 -6.884 1.00 2.04 C ATOM 820 CD2 LEU A 51 3.238 -8.600 -7.644 1.00 1.47 C ATOM 0 H LEU A 51 1.544 -8.371 -3.936 1.00 0.49 H new ATOM 0 HA LEU A 51 1.982 -6.625 -6.089 1.00 0.47 H new ATOM 0 HB2 LEU A 51 0.362 -9.169 -5.817 1.00 0.48 H new ATOM 0 HB3 LEU A 51 0.609 -8.345 -7.344 1.00 0.48 H new ATOM 0 HG LEU A 51 2.942 -9.159 -5.594 1.00 0.84 H new ATOM 0 HD11 LEU A 51 3.104 -11.223 -7.006 1.00 2.04 H new ATOM 0 HD12 LEU A 51 1.584 -11.188 -6.082 1.00 2.04 H new ATOM 0 HD13 LEU A 51 1.583 -10.776 -7.813 1.00 2.04 H new ATOM 0 HD21 LEU A 51 4.183 -9.134 -7.738 1.00 1.47 H new ATOM 0 HD22 LEU A 51 2.696 -8.652 -8.588 1.00 1.47 H new ATOM 0 HD23 LEU A 51 3.434 -7.557 -7.396 1.00 1.47 H new ATOM 832 N ALA A 52 -1.172 -6.725 -5.019 1.00 0.37 N ATOM 833 CA ALA A 52 -2.439 -6.006 -5.059 1.00 0.38 C ATOM 834 C ALA A 52 -2.246 -4.541 -4.651 1.00 0.37 C ATOM 835 O ALA A 52 -2.746 -3.638 -5.318 1.00 0.38 O ATOM 836 CB ALA A 52 -3.466 -6.726 -4.182 1.00 0.46 C ATOM 0 H ALA A 52 -1.172 -7.532 -4.395 1.00 0.37 H new ATOM 0 HA ALA A 52 -2.821 -5.996 -6.080 1.00 0.38 H new ATOM 0 HB1 ALA A 52 -4.413 -6.187 -4.213 1.00 0.46 H new ATOM 0 HB2 ALA A 52 -3.614 -7.740 -4.553 1.00 0.46 H new ATOM 0 HB3 ALA A 52 -3.104 -6.764 -3.155 1.00 0.46 H new ATOM 842 N LEU A 53 -1.480 -4.301 -3.584 1.00 0.43 N ATOM 843 CA LEU A 53 -1.053 -2.977 -3.159 1.00 0.46 C ATOM 844 C LEU A 53 -0.390 -2.252 -4.317 1.00 0.45 C ATOM 845 O LEU A 53 -0.819 -1.165 -4.684 1.00 0.47 O ATOM 846 CB LEU A 53 -0.071 -3.081 -1.986 1.00 0.53 C ATOM 847 CG LEU A 53 -0.701 -2.909 -0.611 1.00 0.64 C ATOM 848 CD1 LEU A 53 0.375 -3.332 0.387 1.00 1.42 C ATOM 849 CD2 LEU A 53 -1.082 -1.446 -0.340 1.00 1.71 C ATOM 0 H LEU A 53 -1.133 -5.046 -2.980 1.00 0.43 H new ATOM 0 HA LEU A 53 -1.930 -2.417 -2.835 1.00 0.46 H new ATOM 0 HB2 LEU A 53 0.420 -4.053 -2.026 1.00 0.53 H new ATOM 0 HB3 LEU A 53 0.705 -2.326 -2.112 1.00 0.53 H new ATOM 0 HG LEU A 53 -1.614 -3.499 -0.534 1.00 0.64 H new ATOM 0 HD11 LEU A 53 -0.011 -3.233 1.402 1.00 1.42 H new ATOM 0 HD12 LEU A 53 0.653 -4.370 0.204 1.00 1.42 H new ATOM 0 HD13 LEU A 53 1.252 -2.695 0.269 1.00 1.42 H new ATOM 0 HD21 LEU A 53 -1.529 -1.364 0.651 1.00 1.71 H new ATOM 0 HD22 LEU A 53 -0.189 -0.823 -0.389 1.00 1.71 H new ATOM 0 HD23 LEU A 53 -1.799 -1.112 -1.090 1.00 1.71 H new ATOM 861 N SER A 54 0.659 -2.844 -4.887 1.00 0.47 N ATOM 862 CA SER A 54 1.426 -2.218 -5.952 1.00 0.52 C ATOM 863 C SER A 54 0.512 -1.814 -7.108 1.00 0.49 C ATOM 864 O SER A 54 0.596 -0.693 -7.608 1.00 0.56 O ATOM 865 CB SER A 54 2.538 -3.153 -6.434 1.00 0.56 C ATOM 866 OG SER A 54 3.329 -3.594 -5.350 1.00 1.74 O ATOM 0 H SER A 54 0.997 -3.769 -4.621 1.00 0.47 H new ATOM 0 HA SER A 54 1.890 -1.314 -5.558 1.00 0.52 H new ATOM 0 HB2 SER A 54 2.101 -4.012 -6.944 1.00 0.56 H new ATOM 0 HB3 SER A 54 3.165 -2.636 -7.160 1.00 0.56 H new ATOM 0 HG SER A 54 2.830 -4.259 -4.830 1.00 1.74 H new ATOM 872 N LYS A 55 -0.385 -2.721 -7.504 1.00 0.45 N ATOM 873 CA LYS A 55 -1.356 -2.465 -8.553 1.00 0.46 C ATOM 874 C LYS A 55 -2.264 -1.297 -8.159 1.00 0.43 C ATOM 875 O LYS A 55 -2.358 -0.322 -8.901 1.00 0.54 O ATOM 876 CB LYS A 55 -2.163 -3.737 -8.855 1.00 0.56 C ATOM 877 CG LYS A 55 -1.303 -4.903 -9.371 1.00 1.79 C ATOM 878 CD LYS A 55 -1.266 -5.028 -10.902 1.00 3.02 C ATOM 879 CE LYS A 55 -0.627 -3.809 -11.584 1.00 4.41 C ATOM 880 NZ LYS A 55 -0.396 -4.037 -13.026 1.00 5.89 N ATOM 0 H LYS A 55 -0.452 -3.655 -7.100 1.00 0.45 H new ATOM 0 HA LYS A 55 -0.832 -2.184 -9.466 1.00 0.46 H new ATOM 0 HB2 LYS A 55 -2.682 -4.052 -7.949 1.00 0.56 H new ATOM 0 HB3 LYS A 55 -2.928 -3.505 -9.596 1.00 0.56 H new ATOM 0 HG2 LYS A 55 -0.285 -4.779 -9.003 1.00 1.79 H new ATOM 0 HG3 LYS A 55 -1.683 -5.834 -8.951 1.00 1.79 H new ATOM 0 HD2 LYS A 55 -0.710 -5.925 -11.175 1.00 3.02 H new ATOM 0 HD3 LYS A 55 -2.282 -5.157 -11.276 1.00 3.02 H new ATOM 0 HE2 LYS A 55 -1.273 -2.941 -11.454 1.00 4.41 H new ATOM 0 HE3 LYS A 55 0.320 -3.577 -11.098 1.00 4.41 H new ATOM 0 HZ1 LYS A 55 0.036 -3.190 -13.447 1.00 5.89 H new ATOM 0 HZ2 LYS A 55 0.241 -4.849 -13.151 1.00 5.89 H new ATOM 0 HZ3 LYS A 55 -1.303 -4.233 -13.496 1.00 5.89 H new ATOM 894 N ALA A 56 -2.913 -1.366 -6.992 1.00 0.38 N ATOM 895 CA ALA A 56 -3.794 -0.298 -6.529 1.00 0.41 C ATOM 896 C ALA A 56 -3.076 1.046 -6.453 1.00 0.46 C ATOM 897 O ALA A 56 -3.612 2.093 -6.817 1.00 0.53 O ATOM 898 CB ALA A 56 -4.401 -0.676 -5.181 1.00 0.47 C ATOM 0 H ALA A 56 -2.842 -2.156 -6.351 1.00 0.38 H new ATOM 0 HA ALA A 56 -4.595 -0.181 -7.259 1.00 0.41 H new ATOM 0 HB1 ALA A 56 -5.058 0.125 -4.840 1.00 0.47 H new ATOM 0 HB2 ALA A 56 -4.975 -1.596 -5.286 1.00 0.47 H new ATOM 0 HB3 ALA A 56 -3.604 -0.827 -4.453 1.00 0.47 H new ATOM 904 N LEU A 57 -1.827 0.979 -6.021 1.00 0.51 N ATOM 905 CA LEU A 57 -0.894 2.085 -5.914 1.00 0.59 C ATOM 906 C LEU A 57 -0.103 2.256 -7.209 1.00 0.76 C ATOM 907 O LEU A 57 1.007 2.780 -7.160 1.00 1.23 O ATOM 908 CB LEU A 57 0.064 1.868 -4.732 1.00 0.68 C ATOM 909 CG LEU A 57 -0.619 1.826 -3.361 1.00 0.70 C ATOM 910 CD1 LEU A 57 0.414 1.417 -2.308 1.00 0.96 C ATOM 911 CD2 LEU A 57 -1.197 3.197 -2.988 1.00 0.85 C ATOM 0 H LEU A 57 -1.414 0.097 -5.718 1.00 0.51 H new ATOM 0 HA LEU A 57 -1.467 2.995 -5.738 1.00 0.59 H new ATOM 0 HB2 LEU A 57 0.603 0.933 -4.884 1.00 0.68 H new ATOM 0 HB3 LEU A 57 0.806 2.667 -4.730 1.00 0.68 H new ATOM 0 HG LEU A 57 -1.437 1.107 -3.401 1.00 0.70 H new ATOM 0 HD11 LEU A 57 -0.060 1.383 -1.327 1.00 0.96 H new ATOM 0 HD12 LEU A 57 0.812 0.432 -2.552 1.00 0.96 H new ATOM 0 HD13 LEU A 57 1.226 2.144 -2.294 1.00 0.96 H new ATOM 0 HD21 LEU A 57 -1.675 3.136 -2.010 1.00 0.85 H new ATOM 0 HD22 LEU A 57 -0.394 3.933 -2.954 1.00 0.85 H new ATOM 0 HD23 LEU A 57 -1.933 3.497 -3.734 1.00 0.85 H new ATOM 923 N GLN A 58 -0.656 1.857 -8.358 1.00 0.58 N ATOM 924 CA GLN A 58 -0.174 2.202 -9.690 1.00 0.68 C ATOM 925 C GLN A 58 1.351 2.083 -9.822 1.00 0.69 C ATOM 926 O GLN A 58 2.025 3.063 -10.159 1.00 0.85 O ATOM 927 CB GLN A 58 -0.669 3.612 -10.062 1.00 0.92 C ATOM 928 CG GLN A 58 -2.158 3.848 -9.766 1.00 1.21 C ATOM 929 CD GLN A 58 -3.057 2.786 -10.388 1.00 1.70 C ATOM 930 OE1 GLN A 58 -2.962 2.505 -11.578 1.00 2.96 O ATOM 931 NE2 GLN A 58 -3.930 2.180 -9.592 1.00 2.97 N ATOM 0 H GLN A 58 -1.484 1.262 -8.382 1.00 0.58 H new ATOM 0 HA GLN A 58 -0.584 1.479 -10.395 1.00 0.68 H new ATOM 0 HB2 GLN A 58 -0.079 4.349 -9.517 1.00 0.92 H new ATOM 0 HB3 GLN A 58 -0.488 3.781 -11.124 1.00 0.92 H new ATOM 0 HG2 GLN A 58 -2.312 3.862 -8.687 1.00 1.21 H new ATOM 0 HG3 GLN A 58 -2.448 4.829 -10.142 1.00 1.21 H new ATOM 0 HE21 GLN A 58 -3.985 2.436 -8.606 1.00 2.97 H new ATOM 0 HE22 GLN A 58 -4.546 1.458 -9.966 1.00 2.97 H new ATOM 940 N CYS A 59 1.904 0.904 -9.522 1.00 0.62 N ATOM 941 CA CYS A 59 3.336 0.633 -9.604 1.00 0.69 C ATOM 942 C CYS A 59 3.602 -0.873 -9.566 1.00 0.69 C ATOM 943 O CYS A 59 2.681 -1.676 -9.409 1.00 0.68 O ATOM 944 CB CYS A 59 4.097 1.333 -8.471 1.00 0.75 C ATOM 945 SG CYS A 59 3.602 0.628 -6.884 1.00 0.72 S ATOM 0 H CYS A 59 1.358 0.101 -9.211 1.00 0.62 H new ATOM 0 HA CYS A 59 3.696 1.030 -10.553 1.00 0.69 H new ATOM 0 HB2 CYS A 59 5.171 1.215 -8.614 1.00 0.75 H new ATOM 0 HB3 CYS A 59 3.889 2.403 -8.486 1.00 0.75 H new ATOM 0 HG CYS A 59 2.391 0.164 -6.974 1.00 0.72 H new ATOM 951 N SER A 60 4.868 -1.246 -9.751 1.00 0.78 N ATOM 952 CA SER A 60 5.398 -2.593 -9.644 1.00 0.83 C ATOM 953 C SER A 60 5.886 -2.833 -8.206 1.00 0.67 C ATOM 954 O SER A 60 6.250 -1.871 -7.528 1.00 0.63 O ATOM 955 CB SER A 60 6.551 -2.669 -10.651 1.00 1.01 C ATOM 956 OG SER A 60 7.313 -1.474 -10.573 1.00 1.04 O ATOM 0 H SER A 60 5.591 -0.569 -9.995 1.00 0.78 H new ATOM 0 HA SER A 60 4.652 -3.358 -9.861 1.00 0.83 H new ATOM 0 HB2 SER A 60 7.181 -3.532 -10.437 1.00 1.01 H new ATOM 0 HB3 SER A 60 6.161 -2.802 -11.660 1.00 1.01 H new ATOM 0 HG SER A 60 8.054 -1.516 -11.213 1.00 1.04 H new ATOM 962 N PRO A 61 5.917 -4.088 -7.725 1.00 0.76 N ATOM 963 CA PRO A 61 6.400 -4.411 -6.385 1.00 0.77 C ATOM 964 C PRO A 61 7.813 -3.869 -6.175 1.00 0.69 C ATOM 965 O PRO A 61 8.126 -3.345 -5.107 1.00 0.78 O ATOM 966 CB PRO A 61 6.320 -5.936 -6.266 1.00 1.01 C ATOM 967 CG PRO A 61 6.377 -6.414 -7.716 1.00 1.02 C ATOM 968 CD PRO A 61 5.642 -5.306 -8.471 1.00 0.97 C ATOM 0 HA PRO A 61 5.798 -3.945 -5.605 1.00 0.77 H new ATOM 0 HB2 PRO A 61 7.147 -6.336 -5.679 1.00 1.01 H new ATOM 0 HB3 PRO A 61 5.399 -6.252 -5.776 1.00 1.01 H new ATOM 0 HG2 PRO A 61 7.404 -6.527 -8.064 1.00 1.02 H new ATOM 0 HG3 PRO A 61 5.889 -7.381 -7.842 1.00 1.02 H new ATOM 0 HD2 PRO A 61 5.997 -5.227 -9.498 1.00 0.97 H new ATOM 0 HD3 PRO A 61 4.571 -5.505 -8.519 1.00 0.97 H new ATOM 976 N ASP A 62 8.635 -3.946 -7.225 1.00 0.68 N ATOM 977 CA ASP A 62 9.935 -3.314 -7.383 1.00 0.97 C ATOM 978 C ASP A 62 9.998 -1.954 -6.686 1.00 0.98 C ATOM 979 O ASP A 62 10.943 -1.685 -5.946 1.00 1.20 O ATOM 980 CB ASP A 62 10.218 -3.144 -8.885 1.00 1.35 C ATOM 981 CG ASP A 62 10.061 -4.437 -9.673 1.00 2.14 C ATOM 982 OD1 ASP A 62 8.922 -4.960 -9.657 1.00 3.32 O ATOM 983 OD2 ASP A 62 11.066 -4.866 -10.276 1.00 3.07 O ATOM 0 H ASP A 62 8.384 -4.496 -8.047 1.00 0.68 H new ATOM 0 HA ASP A 62 10.688 -3.950 -6.919 1.00 0.97 H new ATOM 0 HB2 ASP A 62 9.542 -2.393 -9.293 1.00 1.35 H new ATOM 0 HB3 ASP A 62 11.232 -2.766 -9.017 1.00 1.35 H new ATOM 988 N TYR A 63 8.985 -1.109 -6.917 1.00 0.88 N ATOM 989 CA TYR A 63 8.903 0.232 -6.351 1.00 0.94 C ATOM 990 C TYR A 63 9.065 0.192 -4.840 1.00 0.86 C ATOM 991 O TYR A 63 9.713 1.055 -4.256 1.00 1.10 O ATOM 992 CB TYR A 63 7.547 0.859 -6.722 1.00 1.03 C ATOM 993 CG TYR A 63 7.345 2.332 -6.389 1.00 1.09 C ATOM 994 CD1 TYR A 63 7.275 2.782 -5.054 1.00 1.86 C ATOM 995 CD2 TYR A 63 7.082 3.239 -7.432 1.00 2.29 C ATOM 996 CE1 TYR A 63 7.006 4.129 -4.768 1.00 1.81 C ATOM 997 CE2 TYR A 63 6.738 4.568 -7.143 1.00 2.58 C ATOM 998 CZ TYR A 63 6.736 5.022 -5.815 1.00 1.61 C ATOM 999 OH TYR A 63 6.238 6.266 -5.539 1.00 2.06 O ATOM 0 H TYR A 63 8.191 -1.347 -7.512 1.00 0.88 H new ATOM 0 HA TYR A 63 9.711 0.838 -6.761 1.00 0.94 H new ATOM 0 HB2 TYR A 63 7.398 0.732 -7.794 1.00 1.03 H new ATOM 0 HB3 TYR A 63 6.764 0.289 -6.222 1.00 1.03 H new ATOM 0 HD1 TYR A 63 7.430 2.084 -4.245 1.00 1.86 H new ATOM 0 HD2 TYR A 63 7.145 2.911 -8.459 1.00 2.29 H new ATOM 0 HE1 TYR A 63 7.007 4.477 -3.746 1.00 1.81 H new ATOM 0 HE2 TYR A 63 6.474 5.243 -7.944 1.00 2.58 H new ATOM 0 HH TYR A 63 6.108 6.759 -6.376 1.00 2.06 H new ATOM 1009 N LEU A 64 8.402 -0.768 -4.203 1.00 0.78 N ATOM 1010 CA LEU A 64 8.258 -0.860 -2.765 1.00 0.93 C ATOM 1011 C LEU A 64 9.371 -1.712 -2.169 1.00 1.15 C ATOM 1012 O LEU A 64 9.846 -1.421 -1.075 1.00 1.39 O ATOM 1013 CB LEU A 64 6.871 -1.422 -2.462 1.00 0.98 C ATOM 1014 CG LEU A 64 5.811 -0.469 -3.041 1.00 0.87 C ATOM 1015 CD1 LEU A 64 4.824 -1.234 -3.926 1.00 1.07 C ATOM 1016 CD2 LEU A 64 5.037 0.210 -1.907 1.00 1.02 C ATOM 0 H LEU A 64 7.935 -1.528 -4.698 1.00 0.78 H new ATOM 0 HA LEU A 64 8.347 0.124 -2.305 1.00 0.93 H new ATOM 0 HB2 LEU A 64 6.763 -2.415 -2.898 1.00 0.98 H new ATOM 0 HB3 LEU A 64 6.734 -1.529 -1.386 1.00 0.98 H new ATOM 0 HG LEU A 64 6.324 0.283 -3.640 1.00 0.87 H new ATOM 0 HD11 LEU A 64 4.082 -0.542 -4.326 1.00 1.07 H new ATOM 0 HD12 LEU A 64 5.362 -1.705 -4.749 1.00 1.07 H new ATOM 0 HD13 LEU A 64 4.323 -2.001 -3.334 1.00 1.07 H new ATOM 0 HD21 LEU A 64 4.289 0.882 -2.328 1.00 1.02 H new ATOM 0 HD22 LEU A 64 4.542 -0.548 -1.299 1.00 1.02 H new ATOM 0 HD23 LEU A 64 5.728 0.779 -1.285 1.00 1.02 H new