USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 293 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 1 GLY N :NH3+ 178:sc= 0 (180deg=-0.00918) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0454 K(o=-0.045,f=-1.9!) USER MOD Single : A 18 THR OG1 : rot 26:sc= -0.869! USER MOD Single : A 24 MET CE :methyl 152:sc= -0.243 (180deg=-1.14) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0332 USER MOD Single : A 28 SER OG : rot -100:sc= -0.302 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 51:sc= 0.371 USER MOD Single : A 35 ASN : amide:sc= -3.06! C(o=-3.1!,f=-4.3!) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -160:sc= 0.0492 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.201 -3.594 19.145 1.00999.99 N ATOM 2 CA GLY A 1 24.825 -3.158 19.516 1.00999.99 C ATOM 3 C GLY A 1 24.307 -2.166 18.480 1.00999.99 C ATOM 4 O GLY A 1 23.805 -1.097 18.828 1.00999.99 O ATOM 0 H1 GLY A 1 26.566 -4.244 19.870 1.00999.99 H new ATOM 0 H2 GLY A 1 26.175 -4.079 18.226 1.00999.99 H new ATOM 0 H3 GLY A 1 26.823 -2.763 19.080 1.00999.99 H new ATOM 0 HA2 GLY A 1 24.162 -4.021 19.572 1.00999.99 H new ATOM 0 HA3 GLY A 1 24.832 -2.697 20.504 1.00999.99 H new ATOM 10 N LEU A 2 24.434 -2.527 17.208 1.00999.99 N ATOM 11 CA LEU A 2 23.976 -1.659 16.128 1.00895.59 C ATOM 12 C LEU A 2 22.451 -1.629 16.084 1.00532.27 C ATOM 13 O LEU A 2 21.790 -2.600 16.451 1.00625.21 O ATOM 14 CB LEU A 2 24.517 -2.161 14.787 1.00999.99 C ATOM 15 CG LEU A 2 26.050 -2.195 14.820 1.00999.99 C ATOM 16 CD1 LEU A 2 26.567 -2.786 13.504 1.00999.99 C ATOM 17 CD2 LEU A 2 26.611 -0.771 15.003 1.00999.99 C ATOM 0 H LEU A 2 24.847 -3.407 16.900 1.00999.99 H new ATOM 0 HA LEU A 2 24.347 -0.651 16.312 1.00895.59 H new ATOM 0 HB2 LEU A 2 24.127 -3.157 14.578 1.00999.99 H new ATOM 0 HB3 LEU A 2 24.177 -1.510 13.982 1.00999.99 H new ATOM 0 HG LEU A 2 26.378 -2.811 15.657 1.00999.99 H new ATOM 0 HD11 LEU A 2 27.657 -2.813 13.521 1.00999.99 H new ATOM 0 HD12 LEU A 2 26.181 -3.798 13.383 1.00999.99 H new ATOM 0 HD13 LEU A 2 26.232 -2.168 12.671 1.00999.99 H new ATOM 0 HD21 LEU A 2 27.700 -0.809 15.025 1.00999.99 H new ATOM 0 HD22 LEU A 2 26.286 -0.143 14.174 1.00999.99 H new ATOM 0 HD23 LEU A 2 26.244 -0.353 15.940 1.00999.99 H new ATOM 29 N CYS A 3 21.898 -0.503 15.637 1.00271.28 N ATOM 30 CA CYS A 3 20.447 -0.355 15.555 1.00104.50 C ATOM 31 C CYS A 3 19.917 -0.937 14.249 1.00 90.98 C ATOM 32 O CYS A 3 20.058 -0.335 13.186 1.00207.28 O ATOM 33 CB CYS A 3 20.070 1.127 15.635 1.00 37.83 C ATOM 34 SG CYS A 3 20.561 1.791 17.245 1.00 81.56 S ATOM 0 H CYS A 3 22.427 0.313 15.329 1.00271.28 H new ATOM 0 HA CYS A 3 20.001 -0.896 16.390 1.00104.50 H new ATOM 0 HB2 CYS A 3 20.562 1.682 14.836 1.00 37.83 H new ATOM 0 HB3 CYS A 3 18.996 1.248 15.492 1.00 37.83 H new ATOM 39 N SER A 4 19.294 -2.107 14.341 1.00 85.31 N ATOM 40 CA SER A 4 18.733 -2.757 13.163 1.00 92.94 C ATOM 41 C SER A 4 17.648 -1.881 12.564 1.00 67.37 C ATOM 42 O SER A 4 17.543 -1.731 11.347 1.00102.28 O ATOM 43 CB SER A 4 18.103 -4.092 13.549 1.00123.83 C ATOM 44 OG SER A 4 17.674 -4.766 12.374 1.00178.89 O ATOM 0 H SER A 4 19.165 -2.621 15.212 1.00 85.31 H new ATOM 0 HA SER A 4 19.536 -2.917 12.443 1.00 92.94 H new ATOM 0 HB2 SER A 4 18.824 -4.704 14.091 1.00123.83 H new ATOM 0 HB3 SER A 4 17.258 -3.929 14.217 1.00123.83 H new ATOM 0 HG SER A 4 17.270 -5.625 12.618 1.00178.89 H new ATOM 50 N GLU A 5 16.826 -1.325 13.448 1.00 41.67 N ATOM 51 CA GLU A 5 15.715 -0.476 13.046 1.00 41.21 C ATOM 52 C GLU A 5 15.537 0.666 14.040 1.00 41.92 C ATOM 53 O GLU A 5 16.369 0.864 14.924 1.00 74.72 O ATOM 54 CB GLU A 5 14.442 -1.315 12.987 1.00 49.24 C ATOM 55 CG GLU A 5 14.181 -1.911 14.362 1.00 55.48 C ATOM 56 CD GLU A 5 13.071 -2.955 14.280 1.00 92.06 C ATOM 57 OE1 GLU A 5 12.569 -3.171 13.189 1.00206.49 O ATOM 58 OE2 GLU A 5 12.741 -3.522 15.308 1.00197.24 O1- ATOM 0 H GLU A 5 16.912 -1.450 14.457 1.00 41.67 H new ATOM 0 HA GLU A 5 15.922 -0.052 12.064 1.00 41.21 H new ATOM 0 HB2 GLU A 5 13.598 -0.699 12.677 1.00 49.24 H new ATOM 0 HB3 GLU A 5 14.547 -2.108 12.246 1.00 49.24 H new ATOM 0 HG2 GLU A 5 15.092 -2.368 14.748 1.00 55.48 H new ATOM 0 HG3 GLU A 5 13.899 -1.123 15.061 1.00 55.48 H new ATOM 65 N ASN A 6 14.449 1.415 13.893 1.00 50.73 N ATOM 66 CA ASN A 6 14.183 2.533 14.790 1.00 71.04 C ATOM 67 C ASN A 6 14.064 2.039 16.228 1.00 65.17 C ATOM 68 O ASN A 6 14.548 2.684 17.160 1.00 94.86 O ATOM 69 CB ASN A 6 12.889 3.238 14.380 1.00 94.83 C ATOM 70 CG ASN A 6 13.103 4.003 13.079 1.00160.94 C ATOM 71 OD1 ASN A 6 14.238 4.307 12.716 1.00219.73 O ATOM 72 ND2 ASN A 6 12.071 4.337 12.353 1.00244.88 N ATOM 0 H ASN A 6 13.745 1.271 13.170 1.00 50.73 H new ATOM 0 HA ASN A 6 15.012 3.237 14.723 1.00 71.04 H new ATOM 0 HB2 ASN A 6 12.091 2.507 14.255 1.00 94.83 H new ATOM 0 HB3 ASN A 6 12.573 3.923 15.167 1.00 94.83 H new ATOM 0 HD21 ASN A 6 12.205 4.851 11.482 1.00244.88 H new ATOM 0 HD22 ASN A 6 11.131 4.084 12.656 1.00244.88 H new ATOM 79 N GLY A 7 13.421 0.885 16.402 1.00 51.80 N ATOM 80 CA GLY A 7 13.240 0.291 17.730 1.00 71.47 C ATOM 81 C GLY A 7 13.916 -1.071 17.805 1.00 41.04 C ATOM 82 O GLY A 7 13.260 -2.094 17.998 1.00 44.54 O ATOM 0 H GLY A 7 13.016 0.341 15.640 1.00 51.80 H new ATOM 0 HA2 GLY A 7 13.657 0.952 18.490 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.177 0.188 17.946 1.00 71.47 H new ATOM 86 N ASP A 8 15.232 -1.072 17.644 1.00 27.00 N ATOM 87 CA ASP A 8 15.997 -2.313 17.687 1.00 14.15 C ATOM 88 C ASP A 8 15.841 -2.997 19.039 1.00 9.37 C ATOM 89 O ASP A 8 15.601 -4.203 19.114 1.00 14.61 O ATOM 90 CB ASP A 8 17.476 -2.025 17.425 1.00 15.06 C ATOM 91 CG ASP A 8 18.262 -3.331 17.391 1.00 21.22 C ATOM 92 OD1 ASP A 8 17.680 -4.357 17.697 1.00119.56 O ATOM 93 OD2 ASP A 8 19.436 -3.284 17.060 1.00133.27 O1- ATOM 0 H ASP A 8 15.790 -0.234 17.483 1.00 27.00 H new ATOM 0 HA ASP A 8 15.614 -2.978 16.913 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.590 -1.497 16.478 1.00 15.06 H new ATOM 0 HB3 ASP A 8 17.872 -1.373 18.203 1.00 15.06 H new ATOM 98 N CYS A 9 15.976 -2.220 20.104 1.00 5.93 N ATOM 99 CA CYS A 9 15.843 -2.762 21.450 1.00 7.54 C ATOM 100 C CYS A 9 14.431 -3.297 21.668 1.00 14.60 C ATOM 101 O CYS A 9 14.237 -4.366 22.245 1.00 25.78 O ATOM 102 CB CYS A 9 16.152 -1.680 22.476 1.00 6.63 C ATOM 103 SG CYS A 9 17.917 -1.330 22.415 1.00 10.91 S ATOM 0 H CYS A 9 16.176 -1.221 20.064 1.00 5.93 H new ATOM 0 HA CYS A 9 16.551 -3.582 21.570 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.579 -0.778 22.261 1.00 6.63 H new ATOM 0 HB3 CYS A 9 15.865 -2.010 23.474 1.00 6.63 H new ATOM 108 N ALA A 10 13.456 -2.539 21.183 1.00 16.26 N ATOM 109 CA ALA A 10 12.053 -2.919 21.301 1.00 32.04 C ATOM 110 C ALA A 10 11.193 -1.966 20.473 1.00 45.47 C ATOM 111 O ALA A 10 11.649 -0.890 20.087 1.00119.04 O ATOM 112 CB ALA A 10 11.613 -2.889 22.772 1.00 30.10 C ATOM 0 H ALA A 10 13.612 -1.653 20.702 1.00 16.26 H new ATOM 0 HA ALA A 10 11.927 -3.934 20.925 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.564 -3.175 22.844 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.220 -3.588 23.348 1.00 30.10 H new ATOM 0 HB3 ALA A 10 11.743 -1.883 23.170 1.00 30.10 H new ATOM 118 N ALA A 11 9.953 -2.360 20.198 1.00 30.62 N ATOM 119 CA ALA A 11 9.066 -1.514 19.409 1.00 35.24 C ATOM 120 C ALA A 11 8.855 -0.171 20.103 1.00 22.78 C ATOM 121 O ALA A 11 8.935 0.884 19.472 1.00 53.33 O ATOM 122 CB ALA A 11 7.717 -2.209 19.216 1.00 60.49 C ATOM 0 H ALA A 11 9.546 -3.244 20.504 1.00 30.62 H new ATOM 0 HA ALA A 11 9.526 -1.341 18.436 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.060 -1.570 18.626 1.00 60.49 H new ATOM 0 HB2 ALA A 11 7.866 -3.155 18.696 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.262 -2.397 20.189 1.00 60.49 H new ATOM 128 N ASP A 12 8.596 -0.214 21.406 1.00 18.98 N ATOM 129 CA ASP A 12 8.389 1.006 22.177 1.00 31.05 C ATOM 130 C ASP A 12 9.705 1.760 22.347 1.00 22.98 C ATOM 131 O ASP A 12 9.742 2.991 22.299 1.00 37.14 O ATOM 132 CB ASP A 12 7.810 0.664 23.552 1.00 48.35 C ATOM 133 CG ASP A 12 6.366 0.193 23.406 1.00104.83 C ATOM 134 OD1 ASP A 12 5.844 -0.355 24.362 1.00258.73 O ATOM 135 OD2 ASP A 12 5.805 0.388 22.341 1.00213.46 O1- ATOM 0 H ASP A 12 8.525 -1.076 21.947 1.00 18.98 H new ATOM 0 HA ASP A 12 7.687 1.641 21.637 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.409 -0.114 24.025 1.00 48.35 H new ATOM 0 HB3 ASP A 12 7.852 1.538 24.202 1.00 48.35 H new ATOM 140 N GLU A 13 10.780 1.008 22.555 1.00 17.60 N ATOM 141 CA GLU A 13 12.103 1.597 22.742 1.00 12.01 C ATOM 142 C GLU A 13 12.686 2.038 21.403 1.00 10.07 C ATOM 143 O GLU A 13 12.300 1.521 20.354 1.00 12.81 O ATOM 144 CB GLU A 13 13.025 0.565 23.395 1.00 11.74 C ATOM 145 CG GLU A 13 12.510 0.242 24.800 1.00 13.49 C ATOM 146 CD GLU A 13 13.174 -1.026 25.327 1.00142.36 C ATOM 147 OE1 GLU A 13 12.985 -1.329 26.492 1.00339.06 O ATOM 148 OE2 GLU A 13 13.853 -1.678 24.553 1.00335.28 O1- ATOM 0 H GLU A 13 10.762 -0.011 22.599 1.00 17.60 H new ATOM 0 HA GLU A 13 12.016 2.473 23.385 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.060 -0.342 22.791 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.043 0.952 23.448 1.00 11.74 H new ATOM 0 HG2 GLU A 13 12.717 1.075 25.471 1.00 13.49 H new ATOM 0 HG3 GLU A 13 11.428 0.112 24.777 1.00 13.49 H new ATOM 155 N CYS A 14 13.619 2.993 21.441 1.00 9.12 N ATOM 156 CA CYS A 14 14.253 3.493 20.214 1.00 10.69 C ATOM 157 C CYS A 14 15.695 3.003 20.129 1.00 9.56 C ATOM 158 O CYS A 14 16.223 2.441 21.087 1.00 13.62 O ATOM 159 CB CYS A 14 14.216 5.036 20.181 1.00 13.96 C ATOM 160 SG CYS A 14 15.628 5.728 21.087 1.00 42.96 S ATOM 0 H CYS A 14 13.951 3.433 22.299 1.00 9.12 H new ATOM 0 HA CYS A 14 13.699 3.111 19.356 1.00 10.69 H new ATOM 0 HB2 CYS A 14 14.234 5.384 19.148 1.00 13.96 H new ATOM 0 HB3 CYS A 14 13.285 5.392 20.621 1.00 13.96 H new ATOM 165 N CYS A 15 16.329 3.231 18.984 1.00 9.60 N ATOM 166 CA CYS A 15 17.714 2.820 18.789 1.00 9.28 C ATOM 167 C CYS A 15 18.346 3.680 17.706 1.00 9.92 C ATOM 168 O CYS A 15 17.800 3.812 16.611 1.00 13.31 O ATOM 169 CB CYS A 15 17.777 1.346 18.382 1.00 12.90 C ATOM 170 SG CYS A 15 19.471 0.731 18.576 1.00 39.11 S ATOM 0 H CYS A 15 15.908 3.696 18.180 1.00 9.60 H new ATOM 0 HA CYS A 15 18.260 2.948 19.724 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.094 0.759 18.997 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.454 1.230 17.347 1.00 12.90 H new ATOM 175 N VAL A 16 19.494 4.273 18.014 1.00 9.56 N ATOM 176 CA VAL A 16 20.179 5.127 17.049 1.00 11.99 C ATOM 177 C VAL A 16 21.681 5.100 17.290 1.00 7.73 C ATOM 178 O VAL A 16 22.147 5.296 18.413 1.00 8.83 O ATOM 179 CB VAL A 16 19.653 6.559 17.167 1.00 18.37 C ATOM 180 CG1 VAL A 16 19.852 7.065 18.597 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.413 7.460 16.195 1.00115.21 C ATOM 0 H VAL A 16 19.966 4.180 18.913 1.00 9.56 H new ATOM 0 HA VAL A 16 19.984 4.754 16.044 1.00 11.99 H new ATOM 0 HB VAL A 16 18.590 6.576 16.925 1.00 18.37 H new ATOM 0 HG11 VAL A 16 19.476 8.085 18.678 1.00 39.61 H new ATOM 0 HG12 VAL A 16 19.308 6.422 19.289 1.00 39.61 H new ATOM 0 HG13 VAL A 16 20.913 7.049 18.844 1.00 39.61 H new ATOM 0 HG21 VAL A 16 20.040 8.481 16.277 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.476 7.442 16.437 1.00115.21 H new ATOM 0 HG23 VAL A 16 20.267 7.101 15.176 1.00115.21 H new ATOM 191 N ASP A 17 22.439 4.846 16.225 1.00 14.34 N ATOM 192 CA ASP A 17 23.896 4.782 16.321 1.00 11.90 C ATOM 193 C ASP A 17 24.525 6.123 15.963 1.00 13.15 C ATOM 194 O ASP A 17 24.364 6.620 14.848 1.00 25.96 O ATOM 195 CB ASP A 17 24.428 3.707 15.373 1.00 20.80 C ATOM 196 CG ASP A 17 24.057 2.322 15.893 1.00 28.72 C ATOM 197 OD1 ASP A 17 24.166 1.376 15.130 1.00135.42 O ATOM 198 OD2 ASP A 17 23.668 2.228 17.046 1.00114.17 O1- ATOM 0 H ASP A 17 22.070 4.682 15.288 1.00 14.34 H new ATOM 0 HA ASP A 17 24.160 4.536 17.349 1.00 11.90 H new ATOM 0 HB2 ASP A 17 24.014 3.853 14.375 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.511 3.793 15.284 1.00 20.80 H new ATOM 203 N THR A 18 25.262 6.695 16.913 1.00 11.55 N ATOM 204 CA THR A 18 25.941 7.972 16.701 1.00 17.10 C ATOM 205 C THR A 18 27.430 7.732 16.494 1.00 10.63 C ATOM 206 O THR A 18 27.937 6.654 16.799 1.00 6.49 O ATOM 207 CB THR A 18 25.732 8.889 17.909 1.00 28.52 C ATOM 208 OG1 THR A 18 25.962 8.157 19.101 1.00 26.49 O ATOM 209 CG2 THR A 18 24.305 9.434 17.906 1.00 45.38 C ATOM 0 H THR A 18 25.405 6.293 17.840 1.00 11.55 H new ATOM 0 HA THR A 18 25.523 8.451 15.816 1.00 17.10 H new ATOM 0 HB THR A 18 26.431 9.724 17.854 1.00 28.52 H new ATOM 0 HG1 THR A 18 26.574 7.414 18.916 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.163 10.086 18.768 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.134 10.000 16.991 1.00 45.38 H new ATOM 0 HG23 THR A 18 23.599 8.605 17.957 1.00 45.38 H new ATOM 217 N VAL A 19 28.124 8.748 15.985 1.00 16.32 N ATOM 218 CA VAL A 19 29.543 8.657 15.745 1.00 13.34 C ATOM 219 C VAL A 19 30.020 9.943 15.098 1.00 25.88 C ATOM 220 O VAL A 19 29.578 10.328 14.016 1.00 42.11 O ATOM 221 CB VAL A 19 29.894 7.461 14.853 1.00 15.48 C ATOM 222 CG1 VAL A 19 28.976 7.428 13.628 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.354 7.588 14.393 1.00 20.67 C ATOM 0 H VAL A 19 27.713 9.647 15.733 1.00 16.32 H new ATOM 0 HA VAL A 19 30.043 8.508 16.702 1.00 13.34 H new ATOM 0 HB VAL A 19 29.760 6.540 15.420 1.00 15.48 H new ATOM 0 HG11 VAL A 19 29.235 6.574 13.002 1.00 29.06 H new ATOM 0 HG12 VAL A 19 27.939 7.339 13.953 1.00 29.06 H new ATOM 0 HG13 VAL A 19 29.099 8.348 13.056 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.610 6.740 13.758 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.479 8.513 13.831 1.00 20.67 H new ATOM 0 HG23 VAL A 19 32.010 7.601 15.263 1.00 20.67 H new ATOM 233 N PHE A 20 30.922 10.591 15.788 1.00 24.58 N ATOM 234 CA PHE A 20 31.500 11.848 15.338 1.00 40.34 C ATOM 235 C PHE A 20 32.850 11.620 14.668 1.00 40.37 C ATOM 236 O PHE A 20 33.009 11.878 13.474 1.00 66.02 O ATOM 237 CB PHE A 20 31.662 12.803 16.539 1.00 48.79 C ATOM 238 CG PHE A 20 31.848 12.018 17.826 1.00 35.75 C ATOM 239 CD1 PHE A 20 30.799 11.235 18.340 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.069 12.076 18.511 1.00 40.95 C ATOM 241 CE1 PHE A 20 30.977 10.517 19.526 1.00 30.41 C ATOM 242 CE2 PHE A 20 33.244 11.356 19.698 1.00 45.84 C ATOM 243 CZ PHE A 20 32.200 10.576 20.205 1.00 40.81 C ATOM 0 H PHE A 20 31.284 10.266 16.685 1.00 24.58 H new ATOM 0 HA PHE A 20 30.829 12.295 14.605 1.00 40.34 H new ATOM 0 HB2 PHE A 20 32.520 13.456 16.378 1.00 48.79 H new ATOM 0 HB3 PHE A 20 30.784 13.444 16.622 1.00 48.79 H new ATOM 0 HD1 PHE A 20 29.855 11.188 17.818 1.00 30.20 H new ATOM 0 HD2 PHE A 20 33.877 12.678 18.122 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.170 9.916 19.919 1.00 30.41 H new ATOM 0 HE2 PHE A 20 34.187 11.403 20.223 1.00 45.84 H new ATOM 0 HZ PHE A 20 32.337 10.019 21.120 1.00 40.81 H new ATOM 253 N GLU A 21 33.830 11.170 15.446 1.00 41.31 N ATOM 254 CA GLU A 21 35.166 10.952 14.936 1.00 56.16 C ATOM 255 C GLU A 21 35.490 9.467 14.831 1.00 58.61 C ATOM 256 O GLU A 21 34.620 8.612 15.003 1.00201.19 O ATOM 257 CB GLU A 21 36.119 11.631 15.895 1.00 57.37 C ATOM 258 CG GLU A 21 36.082 10.913 17.241 1.00193.56 C ATOM 259 CD GLU A 21 36.795 11.749 18.298 1.00304.62 C ATOM 260 OE1 GLU A 21 36.740 11.375 19.458 1.00451.81 O ATOM 261 OE2 GLU A 21 37.386 12.751 17.932 1.00442.88 O1- ATOM 0 H GLU A 21 33.716 10.950 16.436 1.00 41.31 H new ATOM 0 HA GLU A 21 35.255 11.363 13.930 1.00 56.16 H new ATOM 0 HB2 GLU A 21 37.131 11.616 15.490 1.00 57.37 H new ATOM 0 HB3 GLU A 21 35.841 12.677 16.021 1.00 57.37 H new ATOM 0 HG2 GLU A 21 35.049 10.737 17.540 1.00193.56 H new ATOM 0 HG3 GLU A 21 36.559 9.937 17.155 1.00193.56 H new ATOM 268 N GLY A 22 36.751 9.172 14.530 1.00 86.70 N ATOM 269 CA GLY A 22 37.205 7.786 14.383 1.00104.66 C ATOM 270 C GLY A 22 37.822 7.247 15.672 1.00 71.50 C ATOM 271 O GLY A 22 38.037 6.043 15.807 1.00 89.87 O ATOM 0 H GLY A 22 37.479 9.871 14.382 1.00 86.70 H new ATOM 0 HA2 GLY A 22 36.363 7.157 14.093 1.00104.66 H new ATOM 0 HA3 GLY A 22 37.938 7.728 13.578 1.00104.66 H new ATOM 275 N ASP A 23 38.112 8.139 16.614 1.00 44.68 N ATOM 276 CA ASP A 23 38.713 7.726 17.880 1.00 43.33 C ATOM 277 C ASP A 23 37.798 6.758 18.621 1.00 37.55 C ATOM 278 O ASP A 23 38.256 5.768 19.192 1.00 61.37 O ATOM 279 CB ASP A 23 38.967 8.950 18.762 1.00 40.74 C ATOM 280 CG ASP A 23 40.105 9.784 18.182 1.00141.86 C ATOM 281 OD1 ASP A 23 40.804 9.279 17.319 1.00328.18 O ATOM 282 OD2 ASP A 23 40.261 10.916 18.610 1.00304.58 O1- ATOM 0 H ASP A 23 37.944 9.141 16.528 1.00 44.68 H new ATOM 0 HA ASP A 23 39.657 7.226 17.661 1.00 43.33 H new ATOM 0 HB2 ASP A 23 38.062 9.553 18.831 1.00 40.74 H new ATOM 0 HB3 ASP A 23 39.217 8.633 19.775 1.00 40.74 H new ATOM 287 N MET A 24 36.508 7.054 18.605 1.00 23.24 N ATOM 288 CA MET A 24 35.528 6.208 19.277 1.00 32.50 C ATOM 289 C MET A 24 34.134 6.476 18.736 1.00 25.13 C ATOM 290 O MET A 24 33.890 7.501 18.100 1.00 54.40 O ATOM 291 CB MET A 24 35.558 6.464 20.787 1.00 47.36 C ATOM 292 CG MET A 24 35.186 7.921 21.071 1.00151.73 C ATOM 293 SD MET A 24 35.351 8.253 22.845 1.00209.23 S ATOM 294 CE MET A 24 37.156 8.143 22.954 1.00243.29 C ATOM 0 H MET A 24 36.114 7.870 18.137 1.00 23.24 H new ATOM 0 HA MET A 24 35.783 5.166 19.086 1.00 32.50 H new ATOM 0 HB2 MET A 24 34.861 5.796 21.293 1.00 47.36 H new ATOM 0 HB3 MET A 24 36.551 6.248 21.182 1.00 47.36 H new ATOM 0 HG2 MET A 24 35.833 8.590 20.503 1.00151.73 H new ATOM 0 HG3 MET A 24 34.164 8.116 20.747 1.00151.73 H new ATOM 0 HE1 MET A 24 37.510 8.769 23.773 1.00243.29 H new ATOM 0 HE2 MET A 24 37.447 7.108 23.136 1.00243.29 H new ATOM 0 HE3 MET A 24 37.599 8.486 22.019 1.00243.29 H new ATOM 304 N VAL A 25 33.226 5.535 18.978 1.00 22.44 N ATOM 305 CA VAL A 25 31.861 5.645 18.506 1.00 15.37 C ATOM 306 C VAL A 25 30.880 5.628 19.669 1.00 17.47 C ATOM 307 O VAL A 25 31.214 5.201 20.776 1.00 29.52 O ATOM 308 CB VAL A 25 31.587 4.476 17.575 1.00 23.36 C ATOM 309 CG1 VAL A 25 32.415 4.631 16.297 1.00 58.39 C ATOM 310 CG2 VAL A 25 31.970 3.168 18.273 1.00 55.25 C ATOM 0 H VAL A 25 33.420 4.683 19.504 1.00 22.44 H new ATOM 0 HA VAL A 25 31.732 6.590 17.979 1.00 15.37 H new ATOM 0 HB VAL A 25 30.527 4.458 17.320 1.00 23.36 H new ATOM 0 HG11 VAL A 25 32.217 3.791 15.631 1.00 58.39 H new ATOM 0 HG12 VAL A 25 32.144 5.562 15.798 1.00 58.39 H new ATOM 0 HG13 VAL A 25 33.475 4.651 16.550 1.00 58.39 H new ATOM 0 HG21 VAL A 25 31.774 2.329 17.606 1.00 55.25 H new ATOM 0 HG22 VAL A 25 33.029 3.189 18.528 1.00 55.25 H new ATOM 0 HG23 VAL A 25 31.380 3.054 19.182 1.00 55.25 H new ATOM 320 N THR A 26 29.670 6.116 19.411 1.00 13.60 N ATOM 321 CA THR A 26 28.628 6.187 20.433 1.00 21.19 C ATOM 322 C THR A 26 27.320 5.580 19.932 1.00 16.55 C ATOM 323 O THR A 26 26.921 5.793 18.786 1.00 11.43 O ATOM 324 CB THR A 26 28.403 7.651 20.808 1.00 27.07 C ATOM 325 OG1 THR A 26 29.595 8.175 21.375 1.00 34.75 O ATOM 326 CG2 THR A 26 27.259 7.761 21.819 1.00 44.39 C ATOM 0 H THR A 26 29.385 6.470 18.498 1.00 13.60 H new ATOM 0 HA THR A 26 28.952 5.617 21.304 1.00 21.19 H new ATOM 0 HB THR A 26 28.141 8.218 19.915 1.00 27.07 H new ATOM 0 HG1 THR A 26 29.457 9.115 21.616 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.105 8.808 22.081 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.346 7.358 21.380 1.00 44.39 H new ATOM 0 HG23 THR A 26 27.511 7.195 22.716 1.00 44.39 H new ATOM 334 N ARG A 27 26.655 4.824 20.807 1.00 22.38 N ATOM 335 CA ARG A 27 25.381 4.181 20.472 1.00 20.21 C ATOM 336 C ARG A 27 24.338 4.517 21.532 1.00 16.96 C ATOM 337 O ARG A 27 24.682 4.814 22.676 1.00 20.06 O ATOM 338 CB ARG A 27 25.569 2.663 20.402 1.00 22.14 C ATOM 339 CG ARG A 27 26.549 2.319 19.279 1.00124.30 C ATOM 340 CD ARG A 27 26.553 0.808 19.048 1.00109.38 C ATOM 341 NE ARG A 27 27.004 0.114 20.252 1.00227.73 N ATOM 342 CZ ARG A 27 28.298 -0.091 20.488 1.00426.12 C ATOM 343 NH1 ARG A 27 28.672 -0.715 21.571 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 29.191 0.332 19.637 1.00581.78 N ATOM 0 H ARG A 27 26.978 4.641 21.757 1.00 22.38 H new ATOM 0 HA ARG A 27 25.041 4.548 19.503 1.00 20.21 H new ATOM 0 HB2 ARG A 27 25.945 2.289 21.354 1.00 22.14 H new ATOM 0 HB3 ARG A 27 24.610 2.175 20.224 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.264 2.836 18.363 1.00124.30 H new ATOM 0 HG3 ARG A 27 27.551 2.660 19.540 1.00124.30 H new ATOM 0 HD2 ARG A 27 25.552 0.471 18.779 1.00109.38 H new ATOM 0 HD3 ARG A 27 27.207 0.563 18.211 1.00109.38 H new ATOM 0 HE ARG A 27 26.314 -0.220 20.925 1.00227.73 H new ATOM 0 HH11 ARG A 27 27.973 -1.046 22.236 1.00767.09 H new ATOM 0 HH12 ARG A 27 29.663 -0.872 21.752 1.00767.09 H new ATOM 0 HH21 ARG A 27 28.898 0.820 18.791 1.00581.78 H new ATOM 0 HH22 ARG A 27 30.182 0.175 19.818 1.00581.78 H new ATOM 358 N SER A 28 23.058 4.478 21.154 1.00 14.60 N ATOM 359 CA SER A 28 21.980 4.792 22.095 1.00 14.92 C ATOM 360 C SER A 28 20.781 3.878 21.870 1.00 12.12 C ATOM 361 O SER A 28 20.511 3.449 20.747 1.00 13.41 O ATOM 362 CB SER A 28 21.549 6.250 21.925 1.00 23.26 C ATOM 363 OG SER A 28 20.498 6.536 22.838 1.00146.32 O ATOM 0 H SER A 28 22.745 4.235 20.214 1.00 14.60 H new ATOM 0 HA SER A 28 22.353 4.636 23.107 1.00 14.92 H new ATOM 0 HB2 SER A 28 22.394 6.915 22.105 1.00 23.26 H new ATOM 0 HB3 SER A 28 21.216 6.427 20.902 1.00 23.26 H new ATOM 0 HG SER A 28 19.638 6.501 22.369 1.00146.32 H new ATOM 369 N CYS A 29 20.067 3.586 22.952 1.00 10.48 N ATOM 370 CA CYS A 29 18.896 2.723 22.885 1.00 9.97 C ATOM 371 C CYS A 29 18.178 2.738 24.235 1.00 11.60 C ATOM 372 O CYS A 29 18.617 2.089 25.184 1.00 15.64 O ATOM 373 CB CYS A 29 19.319 1.291 22.516 1.00 9.52 C ATOM 374 SG CYS A 29 18.014 0.491 21.566 1.00 10.40 S ATOM 0 H CYS A 29 20.280 3.935 23.886 1.00 10.48 H new ATOM 0 HA CYS A 29 18.216 3.090 22.116 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.242 1.313 21.936 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.525 0.719 23.421 1.00 9.52 H new ATOM 379 N GLU A 30 17.090 3.496 24.322 1.00 13.52 N ATOM 380 CA GLU A 30 16.349 3.596 25.566 1.00 17.41 C ATOM 381 C GLU A 30 15.821 2.244 26.005 1.00 10.81 C ATOM 382 O GLU A 30 15.749 1.299 25.220 1.00 23.22 O ATOM 383 CB GLU A 30 15.181 4.562 25.403 1.00 37.83 C ATOM 384 CG GLU A 30 14.417 4.220 24.126 1.00108.13 C ATOM 385 CD GLU A 30 13.214 5.145 23.971 1.00240.52 C ATOM 386 OE1 GLU A 30 12.308 5.046 24.780 1.00422.56 O ATOM 387 OE2 GLU A 30 13.216 5.937 23.042 1.00410.81 O1- ATOM 0 H GLU A 30 16.707 4.044 23.551 1.00 13.52 H new ATOM 0 HA GLU A 30 17.033 3.966 26.330 1.00 17.41 H new ATOM 0 HB2 GLU A 30 14.518 4.497 26.266 1.00 37.83 H new ATOM 0 HB3 GLU A 30 15.546 5.588 25.358 1.00 37.83 H new ATOM 0 HG2 GLU A 30 15.075 4.318 23.262 1.00108.13 H new ATOM 0 HG3 GLU A 30 14.086 3.182 24.158 1.00108.13 H new ATOM 394 N LYS A 31 15.440 2.180 27.274 1.00 11.96 N ATOM 395 CA LYS A 31 14.897 0.956 27.862 1.00 11.40 C ATOM 396 C LYS A 31 13.682 1.283 28.721 1.00 10.99 C ATOM 397 O LYS A 31 13.647 2.316 29.389 1.00 12.86 O ATOM 398 CB LYS A 31 15.963 0.273 28.719 1.00 21.40 C ATOM 399 CG LYS A 31 17.145 -0.133 27.831 1.00 57.81 C ATOM 400 CD LYS A 31 18.115 -1.026 28.615 1.00115.52 C ATOM 401 CE LYS A 31 18.887 -0.194 29.646 1.00250.23 C ATOM 402 NZ LYS A 31 19.987 -1.018 30.222 1.00462.10 N1+ ATOM 0 H LYS A 31 15.496 2.966 27.922 1.00 11.96 H new ATOM 0 HA LYS A 31 14.596 0.284 27.059 1.00 11.40 H new ATOM 0 HB2 LYS A 31 16.300 0.947 29.506 1.00 21.40 H new ATOM 0 HB3 LYS A 31 15.544 -0.605 29.210 1.00 21.40 H new ATOM 0 HG2 LYS A 31 16.782 -0.663 26.950 1.00 57.81 H new ATOM 0 HG3 LYS A 31 17.665 0.757 27.476 1.00 57.81 H new ATOM 0 HD2 LYS A 31 17.563 -1.820 29.118 1.00115.52 H new ATOM 0 HD3 LYS A 31 18.813 -1.507 27.929 1.00115.52 H new ATOM 0 HE2 LYS A 31 19.296 0.700 29.176 1.00250.23 H new ATOM 0 HE3 LYS A 31 18.215 0.140 30.437 1.00250.23 H new ATOM 0 HZ1 LYS A 31 20.512 -0.456 30.922 1.00462.10 H new ATOM 0 HZ2 LYS A 31 19.586 -1.859 30.684 1.00462.10 H new ATOM 0 HZ3 LYS A 31 20.632 -1.316 29.462 1.00462.10 H new ATOM 416 N THR A 32 12.686 0.399 28.700 1.00 15.51 N ATOM 417 CA THR A 32 11.464 0.601 29.482 1.00 22.44 C ATOM 418 C THR A 32 11.364 -0.428 30.605 1.00 26.60 C ATOM 419 O THR A 32 11.373 -1.634 30.360 1.00 57.43 O ATOM 420 CB THR A 32 10.239 0.480 28.571 1.00 56.28 C ATOM 421 OG1 THR A 32 10.312 1.468 27.552 1.00111.17 O ATOM 422 CG2 THR A 32 8.967 0.685 29.393 1.00102.70 C ATOM 0 H THR A 32 12.699 -0.462 28.153 1.00 15.51 H new ATOM 0 HA THR A 32 11.499 1.598 29.922 1.00 22.44 H new ATOM 0 HB THR A 32 10.218 -0.511 28.117 1.00 56.28 H new ATOM 0 HG1 THR A 32 9.530 1.392 26.966 1.00111.17 H new ATOM 0 HG21 THR A 32 8.096 0.599 28.743 1.00102.70 H new ATOM 0 HG22 THR A 32 8.913 -0.073 30.175 1.00102.70 H new ATOM 0 HG23 THR A 32 8.983 1.675 29.848 1.00102.70 H new ATOM 430 N THR A 33 11.260 0.064 31.836 1.00 22.47 N ATOM 431 CA THR A 33 11.147 -0.809 33.001 1.00 41.60 C ATOM 432 C THR A 33 10.439 -0.098 34.119 1.00 38.03 C ATOM 433 O THR A 33 11.059 0.466 35.019 1.00 52.73 O ATOM 434 CB THR A 33 12.524 -1.271 33.475 1.00 63.25 C ATOM 435 OG1 THR A 33 13.374 -0.143 33.626 1.00 96.20 O ATOM 436 CG2 THR A 33 13.128 -2.238 32.456 1.00121.65 C ATOM 0 H THR A 33 11.252 1.061 32.053 1.00 22.47 H new ATOM 0 HA THR A 33 10.569 -1.685 32.708 1.00 41.60 H new ATOM 0 HB THR A 33 12.423 -1.782 34.433 1.00 63.25 H new ATOM 0 HG1 THR A 33 12.923 0.536 34.170 1.00 96.20 H new ATOM 0 HG21 THR A 33 14.110 -2.563 32.800 1.00121.65 H new ATOM 0 HG22 THR A 33 12.476 -3.105 32.346 1.00121.65 H new ATOM 0 HG23 THR A 33 13.229 -1.736 31.494 1.00121.65 H new ATOM 444 N GLY A 34 9.123 -0.147 34.052 1.00 40.93 N ATOM 445 CA GLY A 34 8.307 0.477 35.062 1.00 45.59 C ATOM 446 C GLY A 34 8.226 1.979 34.827 1.00 40.97 C ATOM 447 O GLY A 34 7.497 2.692 35.515 1.00 82.17 O ATOM 0 H GLY A 34 8.602 -0.612 33.309 1.00 40.93 H new ATOM 0 HA2 GLY A 34 7.306 0.046 35.047 1.00 45.59 H new ATOM 0 HA3 GLY A 34 8.725 0.279 36.049 1.00 45.59 H new ATOM 451 N ASN A 35 8.984 2.446 33.837 1.00 32.51 N ATOM 452 CA ASN A 35 9.008 3.862 33.488 1.00 33.20 C ATOM 453 C ASN A 35 9.414 4.031 32.026 1.00 23.17 C ATOM 454 O ASN A 35 10.167 3.221 31.487 1.00 27.01 O ATOM 455 CB ASN A 35 9.995 4.613 34.381 1.00 54.51 C ATOM 456 CG ASN A 35 9.606 4.455 35.846 1.00 80.73 C ATOM 457 OD1 ASN A 35 8.465 4.729 36.220 1.00117.80 O ATOM 458 ND2 ASN A 35 10.490 4.025 36.704 1.00220.46 N ATOM 0 H ASN A 35 9.591 1.861 33.262 1.00 32.51 H new ATOM 0 HA ASN A 35 8.010 4.273 33.637 1.00 33.20 H new ATOM 0 HB2 ASN A 35 11.003 4.231 34.222 1.00 54.51 H new ATOM 0 HB3 ASN A 35 10.008 5.669 34.113 1.00 54.51 H new ATOM 0 HD21 ASN A 35 10.236 3.915 37.686 1.00220.46 H new ATOM 0 HD22 ASN A 35 11.435 3.798 36.393 1.00220.46 H new ATOM 465 N PHE A 36 8.908 5.083 31.387 1.00 35.72 N ATOM 466 CA PHE A 36 9.211 5.351 29.989 1.00 33.41 C ATOM 467 C PHE A 36 10.238 6.471 29.859 1.00 28.51 C ATOM 468 O PHE A 36 10.222 7.435 30.625 1.00 45.23 O ATOM 469 CB PHE A 36 7.924 5.752 29.282 1.00 67.53 C ATOM 470 CG PHE A 36 6.985 4.572 29.252 1.00 86.71 C ATOM 471 CD1 PHE A 36 6.061 4.388 30.287 1.00106.51 C ATOM 472 CD2 PHE A 36 7.039 3.658 28.192 1.00 99.48 C ATOM 473 CE1 PHE A 36 5.189 3.294 30.262 1.00134.48 C ATOM 474 CE2 PHE A 36 6.168 2.562 28.167 1.00134.27 C ATOM 475 CZ PHE A 36 5.242 2.381 29.201 1.00149.48 C ATOM 0 H PHE A 36 8.284 5.764 31.820 1.00 35.72 H new ATOM 0 HA PHE A 36 9.631 4.453 29.536 1.00 33.41 H new ATOM 0 HB2 PHE A 36 7.457 6.590 29.799 1.00 67.53 H new ATOM 0 HB3 PHE A 36 8.141 6.085 28.267 1.00 67.53 H new ATOM 0 HD1 PHE A 36 6.021 5.091 31.106 1.00106.51 H new ATOM 0 HD2 PHE A 36 7.753 3.799 27.394 1.00 99.48 H new ATOM 0 HE1 PHE A 36 4.475 3.154 31.060 1.00134.48 H new ATOM 0 HE2 PHE A 36 6.211 1.857 27.350 1.00134.27 H new ATOM 0 HZ PHE A 36 4.568 1.537 29.181 1.00149.48 H new ATOM 485 N THR A 37 11.127 6.339 28.879 1.00 20.06 N ATOM 486 CA THR A 37 12.156 7.342 28.643 1.00 27.18 C ATOM 487 C THR A 37 12.617 7.288 27.192 1.00 41.87 C ATOM 488 O THR A 37 13.030 6.241 26.697 1.00169.86 O ATOM 489 CB THR A 37 13.349 7.102 29.575 1.00 26.52 C ATOM 490 OG1 THR A 37 14.327 8.109 29.357 1.00 81.95 O ATOM 491 CG2 THR A 37 13.961 5.726 29.293 1.00 75.69 C ATOM 0 H THR A 37 11.154 5.547 28.237 1.00 20.06 H new ATOM 0 HA THR A 37 11.737 8.327 28.847 1.00 27.18 H new ATOM 0 HB THR A 37 13.010 7.138 30.610 1.00 26.52 H new ATOM 0 HG1 THR A 37 15.090 7.958 29.953 1.00 81.95 H new ATOM 0 HG21 THR A 37 14.808 5.561 29.959 1.00 75.69 H new ATOM 0 HG22 THR A 37 13.211 4.953 29.462 1.00 75.69 H new ATOM 0 HG23 THR A 37 14.299 5.683 28.258 1.00 75.69 H new ATOM 499 N GLU A 38 12.533 8.425 26.517 1.00 26.53 N ATOM 500 CA GLU A 38 12.933 8.513 25.115 1.00 30.29 C ATOM 501 C GLU A 38 14.445 8.678 24.992 1.00 25.39 C ATOM 502 O GLU A 38 15.114 9.099 25.937 1.00 51.60 O ATOM 503 CB GLU A 38 12.237 9.701 24.447 1.00 54.82 C ATOM 504 CG GLU A 38 10.717 9.483 24.441 1.00165.84 C ATOM 505 CD GLU A 38 10.124 9.834 25.803 1.00292.92 C ATOM 506 OE1 GLU A 38 10.876 10.253 26.668 1.00414.19 O ATOM 507 OE2 GLU A 38 8.924 9.678 25.962 1.00537.65 O1- ATOM 0 H GLU A 38 12.192 9.300 26.915 1.00 26.53 H new ATOM 0 HA GLU A 38 12.639 7.588 24.618 1.00 30.29 H new ATOM 0 HB2 GLU A 38 12.479 10.621 24.979 1.00 54.82 H new ATOM 0 HB3 GLU A 38 12.600 9.819 23.426 1.00 54.82 H new ATOM 0 HG2 GLU A 38 10.258 10.099 23.668 1.00165.84 H new ATOM 0 HG3 GLU A 38 10.493 8.445 24.196 1.00165.84 H new ATOM 514 N CYS A 39 14.977 8.349 23.814 1.00 15.84 N ATOM 515 CA CYS A 39 16.414 8.470 23.565 1.00 14.30 C ATOM 516 C CYS A 39 16.922 9.805 24.134 1.00 22.31 C ATOM 517 O CYS A 39 16.130 10.718 24.366 1.00 32.92 O ATOM 518 CB CYS A 39 16.693 8.386 22.042 1.00 18.08 C ATOM 519 SG CYS A 39 15.249 7.709 21.181 1.00 17.41 S ATOM 0 H CYS A 39 14.438 7.999 23.022 1.00 15.84 H new ATOM 0 HA CYS A 39 16.941 7.653 24.059 1.00 14.30 H new ATOM 0 HB2 CYS A 39 16.927 9.377 21.652 1.00 18.08 H new ATOM 0 HB3 CYS A 39 17.564 7.757 21.858 1.00 18.08 H new ATOM 524 N PRO A 40 18.204 9.940 24.370 1.00 27.27 N ATOM 525 CA PRO A 40 18.777 11.196 24.929 1.00 47.66 C ATOM 526 C PRO A 40 18.846 12.307 23.881 1.00 71.54 C ATOM 527 O PRO A 40 19.294 12.087 22.756 1.00 87.70 O ATOM 528 CB PRO A 40 20.174 10.772 25.396 1.00 53.85 C ATOM 529 CG PRO A 40 20.552 9.648 24.486 1.00 46.04 C ATOM 530 CD PRO A 40 19.246 8.926 24.127 1.00 25.70 C ATOM 0 HA PRO A 40 18.170 11.614 25.732 1.00 47.66 H new ATOM 0 HB2 PRO A 40 20.883 11.596 25.323 1.00 53.85 H new ATOM 0 HB3 PRO A 40 20.163 10.452 26.438 1.00 53.85 H new ATOM 0 HG2 PRO A 40 21.048 10.023 23.591 1.00 46.04 H new ATOM 0 HG3 PRO A 40 21.250 8.969 24.976 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.246 8.593 23.089 1.00 25.70 H new ATOM 0 HD3 PRO A 40 19.095 8.041 24.746 1.00 25.70 H new ATOM 538 N GLY A 41 18.396 13.493 24.264 1.00105.24 N ATOM 539 CA GLY A 41 18.404 14.637 23.359 1.00147.55 C ATOM 540 C GLY A 41 19.825 15.015 22.961 1.00161.74 C ATOM 541 O GLY A 41 20.089 15.352 21.808 1.00244.37 O ATOM 0 H GLY A 41 18.021 13.690 25.192 1.00105.24 H new ATOM 0 HA2 GLY A 41 17.824 14.402 22.467 1.00147.55 H new ATOM 0 HA3 GLY A 41 17.920 15.487 23.839 1.00147.55 H new ATOM 545 N LEU A 42 20.735 14.960 23.930 1.00162.48 N ATOM 546 CA LEU A 42 22.140 15.303 23.691 1.00191.48 C ATOM 547 C LEU A 42 23.027 14.071 23.851 1.00166.66 C ATOM 548 O LEU A 42 22.758 13.204 24.681 1.00251.38 O ATOM 549 CB LEU A 42 22.588 16.377 24.687 1.00307.99 C ATOM 550 CG LEU A 42 21.665 17.599 24.592 1.00452.28 C ATOM 551 CD1 LEU A 42 22.096 18.635 25.633 1.00681.24 C ATOM 552 CD2 LEU A 42 21.748 18.215 23.184 1.00527.46 C ATOM 0 H LEU A 42 20.528 14.682 24.889 1.00162.48 H new ATOM 0 HA LEU A 42 22.234 15.680 22.673 1.00191.48 H new ATOM 0 HB2 LEU A 42 22.570 15.975 25.700 1.00307.99 H new ATOM 0 HB3 LEU A 42 23.617 16.671 24.479 1.00307.99 H new ATOM 0 HG LEU A 42 20.637 17.291 24.782 1.00452.28 H new ATOM 0 HD11 LEU A 42 21.444 19.506 25.571 1.00681.24 H new ATOM 0 HD12 LEU A 42 22.026 18.200 26.630 1.00681.24 H new ATOM 0 HD13 LEU A 42 23.125 18.938 25.441 1.00681.24 H new ATOM 0 HD21 LEU A 42 21.089 19.082 23.127 1.00527.46 H new ATOM 0 HD22 LEU A 42 22.773 18.525 22.982 1.00527.46 H new ATOM 0 HD23 LEU A 42 21.440 17.476 22.445 1.00527.46 H new ATOM 564 N THR A 43 24.083 14.005 23.048 1.00178.52 N ATOM 565 CA THR A 43 25.008 12.878 23.105 1.00240.84 C ATOM 566 C THR A 43 25.923 13.023 24.327 1.00372.31 C ATOM 567 O THR A 43 25.869 14.043 25.014 1.00500.13 O ATOM 568 CB THR A 43 25.841 12.830 21.818 1.00354.13 C ATOM 569 OG1 THR A 43 26.983 13.663 21.962 1.00508.50 O ATOM 570 CG2 THR A 43 24.997 13.328 20.641 1.00463.04 C ATOM 0 H THR A 43 24.320 14.714 22.354 1.00178.52 H new ATOM 0 HA THR A 43 24.446 11.949 23.195 1.00240.84 H new ATOM 0 HB THR A 43 26.157 11.804 21.631 1.00354.13 H new ATOM 0 HG1 THR A 43 27.337 13.889 21.076 1.00508.50 H new ATOM 0 HG21 THR A 43 25.590 13.293 19.727 1.00463.04 H new ATOM 0 HG22 THR A 43 24.119 12.692 20.528 1.00463.04 H new ATOM 0 HG23 THR A 43 24.680 14.354 20.829 1.00463.04 H new ATOM 578 N PRO A 44 26.750 12.043 24.630 1.00488.39 N ATOM 579 CA PRO A 44 27.661 12.114 25.814 1.00760.13 C ATOM 580 C PRO A 44 28.653 13.270 25.692 1.00735.36 C ATOM 581 O PRO A 44 29.205 13.735 26.689 1.00999.99 O ATOM 582 CB PRO A 44 28.379 10.747 25.814 1.00999.99 C ATOM 583 CG PRO A 44 27.532 9.863 24.962 1.00856.94 C ATOM 584 CD PRO A 44 26.937 10.777 23.903 1.00548.09 C ATOM 0 HA PRO A 44 27.123 12.302 26.743 1.00760.13 H new ATOM 0 HB2 PRO A 44 29.389 10.832 25.412 1.00999.99 H new ATOM 0 HB3 PRO A 44 28.471 10.350 26.825 1.00999.99 H new ATOM 0 HG2 PRO A 44 28.125 9.069 24.508 1.00856.94 H new ATOM 0 HG3 PRO A 44 26.751 9.381 25.550 1.00856.94 H new ATOM 0 HD2 PRO A 44 27.605 10.896 23.050 1.00548.09 H new ATOM 0 HD3 PRO A 44 25.994 10.389 23.518 1.00548.09 H new ATOM 592 N ILE A 45 28.875 13.719 24.462 1.00518.33 N ATOM 593 CA ILE A 45 29.803 14.813 24.216 1.00582.79 C ATOM 594 C ILE A 45 29.353 16.069 24.954 1.00795.93 C ATOM 595 O ILE A 45 30.157 16.750 25.591 1.00898.75 O ATOM 596 CB ILE A 45 29.890 15.094 22.712 1.00474.41 C ATOM 597 CG1 ILE A 45 30.559 13.910 22.012 1.00516.90 C ATOM 598 CG2 ILE A 45 30.719 16.359 22.467 1.00760.75 C ATOM 599 CD1 ILE A 45 30.400 14.053 20.498 1.00566.81 C ATOM 0 H ILE A 45 28.428 13.344 23.625 1.00518.33 H new ATOM 0 HA ILE A 45 30.788 14.526 24.585 1.00582.79 H new ATOM 0 HB ILE A 45 28.885 15.238 22.315 1.00474.41 H new ATOM 0 HG12 ILE A 45 31.616 13.869 22.275 1.00516.90 H new ATOM 0 HG13 ILE A 45 30.111 12.975 22.348 1.00516.90 H new ATOM 0 HG21 ILE A 45 30.778 16.554 21.396 1.00760.75 H new ATOM 0 HG22 ILE A 45 30.246 17.206 22.965 1.00760.75 H new ATOM 0 HG23 ILE A 45 31.724 16.218 22.866 1.00760.75 H new ATOM 0 HD11 ILE A 45 30.877 13.209 20.001 1.00566.81 H new ATOM 0 HD12 ILE A 45 29.340 14.072 20.244 1.00566.81 H new ATOM 0 HD13 ILE A 45 30.869 14.980 20.169 1.00566.81 H new ATOM 611 N ALA A 46 28.065 16.367 24.862 1.00999.99 N ATOM 612 CA ALA A 46 27.511 17.542 25.522 1.00999.99 C ATOM 613 C ALA A 46 27.752 17.476 27.027 1.00999.99 C ATOM 614 O ALA A 46 27.025 18.133 27.753 1.00999.99 O ATOM 615 CB ALA A 46 26.009 17.637 25.249 1.00999.99 C ATOM 616 OXT ALA A 46 28.661 16.769 27.430 1.00999.99 O ATOM 0 H ALA A 46 27.386 15.814 24.339 1.00999.99 H new ATOM 0 HA ALA A 46 28.009 18.426 25.124 1.00999.99 H new ATOM 0 HB1 ALA A 46 25.604 18.518 25.746 1.00999.99 H new ATOM 0 HB2 ALA A 46 25.839 17.716 24.175 1.00999.99 H new ATOM 0 HB3 ALA A 46 25.513 16.745 25.631 1.00999.99 H new TER 622 ALA A 46