USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 507 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 17 ASN : amide:sc= -1.38 K(o=-1.4,f=-11!) USER MOD Set 1.2: A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 30:sc= 0.113 USER MOD Single : A 7 TYR OH : rot 180:sc= -1.3 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.269 K(o=-0.27,f=-2.1) USER MOD Single : A 16 ASN : amide:sc= -1.58 K(o=-1.6,f=-4.5!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -150:sc= -2.46 USER MOD Single : A 27 ASN : amide:sc= -0.0015 X(o=-0.0015,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00436 USER MOD Single : A 32 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 43 SER OG : rot 71:sc= 0.169 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 22:sc= 0.939 USER MOD Single : A 49 THR OG1 : rot -89:sc= 0.402 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 257 SER OG : rot 35:sc= 0.211 USER MOD Single : B 258 SER OG : rot 180:sc= 0 USER MOD Single : B 259 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : B 262 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N SER A 2 123.231 -1.710 0.056 1.00 0.64 N ATOM 45 CA SER A 2 123.390 -0.649 1.098 1.00 0.57 C ATOM 46 C SER A 2 122.302 0.415 0.933 1.00 0.49 C ATOM 47 O SER A 2 121.530 0.381 -0.007 1.00 0.49 O ATOM 48 CB SER A 2 124.772 -0.047 0.847 1.00 0.54 C ATOM 49 OG SER A 2 125.765 -1.037 1.080 1.00 0.64 O ATOM 0 HA SER A 2 123.299 -1.045 2.109 1.00 0.57 H new ATOM 0 HB2 SER A 2 124.841 0.320 -0.177 1.00 0.54 H new ATOM 0 HB3 SER A 2 124.934 0.808 1.503 1.00 0.54 H new ATOM 0 HG SER A 2 125.397 -1.923 0.879 1.00 0.64 H new ATOM 55 N VAL A 3 122.239 1.358 1.842 1.00 0.47 N ATOM 56 CA VAL A 3 121.178 2.418 1.768 1.00 0.45 C ATOM 57 C VAL A 3 121.400 3.310 0.535 1.00 0.33 C ATOM 58 O VAL A 3 120.463 3.872 0.001 1.00 0.31 O ATOM 59 CB VAL A 3 121.314 3.230 3.065 1.00 0.55 C ATOM 60 CG1 VAL A 3 120.273 4.360 3.093 1.00 0.58 C ATOM 61 CG2 VAL A 3 121.086 2.315 4.273 1.00 0.70 C ATOM 0 H VAL A 3 122.876 1.441 2.634 1.00 0.47 H new ATOM 0 HA VAL A 3 120.180 1.990 1.670 1.00 0.45 H new ATOM 0 HB VAL A 3 122.316 3.657 3.106 1.00 0.55 H new ATOM 0 HG11 VAL A 3 120.378 4.929 4.017 1.00 0.58 H new ATOM 0 HG12 VAL A 3 120.430 5.020 2.240 1.00 0.58 H new ATOM 0 HG13 VAL A 3 119.271 3.933 3.042 1.00 0.58 H new ATOM 0 HG21 VAL A 3 121.183 2.894 5.191 1.00 0.70 H new ATOM 0 HG22 VAL A 3 120.086 1.884 4.220 1.00 0.70 H new ATOM 0 HG23 VAL A 3 121.826 1.515 4.268 1.00 0.70 H new ATOM 71 N ALA A 4 122.630 3.446 0.086 1.00 0.30 N ATOM 72 CA ALA A 4 122.920 4.335 -1.092 1.00 0.32 C ATOM 73 C ALA A 4 122.061 3.928 -2.297 1.00 0.33 C ATOM 74 O ALA A 4 121.691 4.751 -3.114 1.00 0.40 O ATOM 75 CB ALA A 4 124.404 4.123 -1.405 1.00 0.37 C ATOM 0 H ALA A 4 123.445 2.980 0.484 1.00 0.30 H new ATOM 0 HA ALA A 4 122.693 5.379 -0.876 1.00 0.32 H new ATOM 0 HB1 ALA A 4 124.688 4.742 -2.256 1.00 0.37 H new ATOM 0 HB2 ALA A 4 125.002 4.402 -0.538 1.00 0.37 H new ATOM 0 HB3 ALA A 4 124.579 3.074 -1.644 1.00 0.37 H new ATOM 81 N ASP A 5 121.747 2.661 -2.402 1.00 0.35 N ATOM 82 CA ASP A 5 120.819 2.195 -3.482 1.00 0.44 C ATOM 83 C ASP A 5 119.396 2.705 -3.218 1.00 0.38 C ATOM 84 O ASP A 5 118.636 2.945 -4.139 1.00 0.41 O ATOM 85 CB ASP A 5 120.857 0.665 -3.425 1.00 0.55 C ATOM 86 CG ASP A 5 122.250 0.170 -3.817 1.00 0.63 C ATOM 87 OD1 ASP A 5 123.079 0.032 -2.933 1.00 0.98 O ATOM 88 OD2 ASP A 5 122.464 -0.062 -4.996 1.00 1.17 O ATOM 0 H ASP A 5 122.094 1.926 -1.785 1.00 0.35 H new ATOM 0 HA ASP A 5 121.117 2.569 -4.461 1.00 0.44 H new ATOM 0 HB2 ASP A 5 120.608 0.322 -2.421 1.00 0.55 H new ATOM 0 HB3 ASP A 5 120.109 0.247 -4.099 1.00 0.55 H new ATOM 93 N PHE A 6 119.036 2.872 -1.967 1.00 0.33 N ATOM 94 CA PHE A 6 117.650 3.321 -1.624 1.00 0.30 C ATOM 95 C PHE A 6 117.584 4.846 -1.420 1.00 0.23 C ATOM 96 O PHE A 6 116.583 5.362 -0.957 1.00 0.26 O ATOM 97 CB PHE A 6 117.308 2.592 -0.325 1.00 0.37 C ATOM 98 CG PHE A 6 117.166 1.098 -0.494 1.00 0.46 C ATOM 99 CD1 PHE A 6 118.299 0.260 -0.363 1.00 0.53 C ATOM 100 CD2 PHE A 6 115.899 0.534 -0.786 1.00 0.50 C ATOM 101 CE1 PHE A 6 118.168 -1.141 -0.522 1.00 0.63 C ATOM 102 CE2 PHE A 6 115.767 -0.867 -0.946 1.00 0.60 C ATOM 103 CZ PHE A 6 116.901 -1.704 -0.813 1.00 0.66 C ATOM 0 H PHE A 6 119.647 2.715 -1.165 1.00 0.33 H new ATOM 0 HA PHE A 6 116.948 3.094 -2.426 1.00 0.30 H new ATOM 0 HB2 PHE A 6 118.085 2.794 0.412 1.00 0.37 H new ATOM 0 HB3 PHE A 6 116.377 2.995 0.075 1.00 0.37 H new ATOM 0 HD1 PHE A 6 119.265 0.690 -0.141 1.00 0.53 H new ATOM 0 HD2 PHE A 6 115.034 1.173 -0.887 1.00 0.50 H new ATOM 0 HE1 PHE A 6 119.033 -1.780 -0.422 1.00 0.63 H new ATOM 0 HE2 PHE A 6 114.802 -1.297 -1.169 1.00 0.60 H new ATOM 0 HZ PHE A 6 116.800 -2.773 -0.933 1.00 0.66 H new ATOM 113 N TYR A 7 118.633 5.570 -1.754 1.00 0.21 N ATOM 114 CA TYR A 7 118.562 7.069 -1.694 1.00 0.23 C ATOM 115 C TYR A 7 117.584 7.590 -2.755 1.00 0.23 C ATOM 116 O TYR A 7 117.590 7.144 -3.888 1.00 0.25 O ATOM 117 CB TYR A 7 119.987 7.553 -2.015 1.00 0.30 C ATOM 118 CG TYR A 7 120.901 7.703 -0.808 1.00 0.63 C ATOM 119 CD1 TYR A 7 120.654 6.983 0.390 1.00 1.35 C ATOM 120 CD2 TYR A 7 122.023 8.566 -0.889 1.00 1.16 C ATOM 121 CE1 TYR A 7 121.528 7.127 1.496 1.00 1.83 C ATOM 122 CE2 TYR A 7 122.892 8.710 0.217 1.00 1.65 C ATOM 123 CZ TYR A 7 122.647 7.991 1.408 1.00 1.83 C ATOM 124 OH TYR A 7 123.502 8.129 2.481 1.00 2.41 O ATOM 0 H TYR A 7 119.528 5.190 -2.063 1.00 0.21 H new ATOM 0 HA TYR A 7 118.215 7.424 -0.724 1.00 0.23 H new ATOM 0 HB2 TYR A 7 120.444 6.852 -2.713 1.00 0.30 H new ATOM 0 HB3 TYR A 7 119.922 8.514 -2.525 1.00 0.30 H new ATOM 0 HD1 TYR A 7 119.800 6.325 0.459 1.00 1.35 H new ATOM 0 HD2 TYR A 7 122.215 9.115 -1.799 1.00 1.16 H new ATOM 0 HE1 TYR A 7 121.341 6.578 2.407 1.00 1.83 H new ATOM 0 HE2 TYR A 7 123.744 9.370 0.151 1.00 1.65 H new ATOM 0 HH TYR A 7 124.216 8.759 2.251 1.00 2.41 H new ATOM 134 N GLY A 8 116.749 8.532 -2.389 1.00 0.21 N ATOM 135 CA GLY A 8 115.698 9.030 -3.333 1.00 0.22 C ATOM 136 C GLY A 8 114.466 8.106 -3.308 1.00 0.23 C ATOM 137 O GLY A 8 113.497 8.356 -4.001 1.00 0.26 O ATOM 0 H GLY A 8 116.750 8.980 -1.473 1.00 0.21 H new ATOM 0 HA2 GLY A 8 115.405 10.043 -3.058 1.00 0.22 H new ATOM 0 HA3 GLY A 8 116.103 9.078 -4.344 1.00 0.22 H new ATOM 141 N SER A 9 114.490 7.047 -2.525 1.00 0.23 N ATOM 142 CA SER A 9 113.299 6.142 -2.444 1.00 0.25 C ATOM 143 C SER A 9 112.209 6.769 -1.570 1.00 0.23 C ATOM 144 O SER A 9 112.481 7.284 -0.501 1.00 0.22 O ATOM 145 CB SER A 9 113.817 4.855 -1.799 1.00 0.27 C ATOM 146 OG SER A 9 112.780 3.883 -1.795 1.00 1.30 O ATOM 0 H SER A 9 115.281 6.774 -1.942 1.00 0.23 H new ATOM 0 HA SER A 9 112.858 5.962 -3.424 1.00 0.25 H new ATOM 0 HB2 SER A 9 114.680 4.481 -2.349 1.00 0.27 H new ATOM 0 HB3 SER A 9 114.150 5.053 -0.780 1.00 0.27 H new ATOM 0 HG SER A 9 113.108 3.056 -1.384 1.00 1.30 H new ATOM 152 N ASN A 10 110.978 6.728 -2.020 1.00 0.24 N ATOM 153 CA ASN A 10 109.840 7.182 -1.160 1.00 0.25 C ATOM 154 C ASN A 10 109.412 6.046 -0.235 1.00 0.24 C ATOM 155 O ASN A 10 109.017 4.985 -0.683 1.00 0.25 O ATOM 156 CB ASN A 10 108.710 7.533 -2.131 1.00 0.29 C ATOM 157 CG ASN A 10 107.759 8.537 -1.473 1.00 1.06 C ATOM 158 OD1 ASN A 10 107.521 8.477 -0.282 1.00 2.09 O ATOM 159 ND2 ASN A 10 107.203 9.463 -2.204 1.00 1.24 N ATOM 0 H ASN A 10 110.712 6.399 -2.948 1.00 0.24 H new ATOM 0 HA ASN A 10 110.109 8.033 -0.533 1.00 0.25 H new ATOM 0 HB2 ASN A 10 109.123 7.955 -3.047 1.00 0.29 H new ATOM 0 HB3 ASN A 10 108.165 6.632 -2.412 1.00 0.29 H new ATOM 0 HD21 ASN A 10 106.568 10.137 -1.777 1.00 1.24 H new ATOM 0 HD22 ASN A 10 107.403 9.513 -3.203 1.00 1.24 H new ATOM 166 N VAL A 11 109.487 6.265 1.051 1.00 0.22 N ATOM 167 CA VAL A 11 109.110 5.195 2.022 1.00 0.22 C ATOM 168 C VAL A 11 108.403 5.817 3.226 1.00 0.22 C ATOM 169 O VAL A 11 108.485 7.011 3.452 1.00 0.24 O ATOM 170 CB VAL A 11 110.428 4.519 2.441 1.00 0.21 C ATOM 171 CG1 VAL A 11 111.090 3.874 1.218 1.00 0.21 C ATOM 172 CG2 VAL A 11 111.390 5.552 3.049 1.00 0.21 C ATOM 0 H VAL A 11 109.794 7.142 1.473 1.00 0.22 H new ATOM 0 HA VAL A 11 108.424 4.468 1.587 1.00 0.22 H new ATOM 0 HB VAL A 11 110.205 3.756 3.187 1.00 0.21 H new ATOM 0 HG11 VAL A 11 112.023 3.397 1.519 1.00 0.21 H new ATOM 0 HG12 VAL A 11 110.420 3.126 0.794 1.00 0.21 H new ATOM 0 HG13 VAL A 11 111.299 4.640 0.471 1.00 0.21 H new ATOM 0 HG21 VAL A 11 112.317 5.058 3.340 1.00 0.21 H new ATOM 0 HG22 VAL A 11 111.607 6.325 2.312 1.00 0.21 H new ATOM 0 HG23 VAL A 11 110.929 6.006 3.927 1.00 0.21 H new ATOM 182 N GLU A 12 107.710 5.018 3.997 1.00 0.22 N ATOM 183 CA GLU A 12 107.050 5.548 5.225 1.00 0.23 C ATOM 184 C GLU A 12 107.774 5.017 6.465 1.00 0.21 C ATOM 185 O GLU A 12 108.291 3.916 6.465 1.00 0.24 O ATOM 186 CB GLU A 12 105.614 5.014 5.162 1.00 0.26 C ATOM 187 CG GLU A 12 104.807 5.530 6.360 1.00 0.29 C ATOM 188 CD GLU A 12 103.419 4.883 6.364 1.00 0.36 C ATOM 189 OE1 GLU A 12 102.846 4.742 5.296 1.00 0.78 O ATOM 190 OE2 GLU A 12 102.953 4.538 7.437 1.00 1.06 O ATOM 0 H GLU A 12 107.574 4.021 3.828 1.00 0.22 H new ATOM 0 HA GLU A 12 107.072 6.636 5.281 1.00 0.23 H new ATOM 0 HB2 GLU A 12 105.141 5.329 4.232 1.00 0.26 H new ATOM 0 HB3 GLU A 12 105.623 3.924 5.162 1.00 0.26 H new ATOM 0 HG2 GLU A 12 105.329 5.300 7.289 1.00 0.29 H new ATOM 0 HG3 GLU A 12 104.713 6.615 6.308 1.00 0.29 H new ATOM 197 N VAL A 13 107.817 5.795 7.515 1.00 0.26 N ATOM 198 CA VAL A 13 108.614 5.399 8.716 1.00 0.24 C ATOM 199 C VAL A 13 107.805 5.673 9.987 1.00 0.21 C ATOM 200 O VAL A 13 107.347 6.777 10.216 1.00 0.21 O ATOM 201 CB VAL A 13 109.881 6.271 8.672 1.00 0.24 C ATOM 202 CG1 VAL A 13 110.789 5.934 9.864 1.00 0.23 C ATOM 203 CG2 VAL A 13 110.644 6.015 7.363 1.00 0.28 C ATOM 0 H VAL A 13 107.334 6.690 7.594 1.00 0.26 H new ATOM 0 HA VAL A 13 108.864 4.338 8.718 1.00 0.24 H new ATOM 0 HB VAL A 13 109.590 7.320 8.724 1.00 0.24 H new ATOM 0 HG11 VAL A 13 111.684 6.555 9.827 1.00 0.23 H new ATOM 0 HG12 VAL A 13 110.254 6.124 10.794 1.00 0.23 H new ATOM 0 HG13 VAL A 13 111.074 4.883 9.818 1.00 0.23 H new ATOM 0 HG21 VAL A 13 111.540 6.635 7.337 1.00 0.28 H new ATOM 0 HG22 VAL A 13 110.928 4.964 7.307 1.00 0.28 H new ATOM 0 HG23 VAL A 13 110.006 6.264 6.515 1.00 0.28 H new ATOM 213 N LEU A 14 107.630 4.667 10.810 1.00 0.22 N ATOM 214 CA LEU A 14 106.951 4.877 12.123 1.00 0.21 C ATOM 215 C LEU A 14 108.009 5.083 13.211 1.00 0.20 C ATOM 216 O LEU A 14 108.919 4.288 13.359 1.00 0.20 O ATOM 217 CB LEU A 14 106.157 3.587 12.369 1.00 0.25 C ATOM 218 CG LEU A 14 105.360 3.703 13.674 1.00 0.28 C ATOM 219 CD1 LEU A 14 104.158 4.624 13.464 1.00 0.30 C ATOM 220 CD2 LEU A 14 104.869 2.315 14.093 1.00 0.34 C ATOM 0 H LEU A 14 107.929 3.709 10.627 1.00 0.22 H new ATOM 0 HA LEU A 14 106.302 5.752 12.132 1.00 0.21 H new ATOM 0 HB2 LEU A 14 105.480 3.402 11.535 1.00 0.25 H new ATOM 0 HB3 LEU A 14 106.837 2.736 12.423 1.00 0.25 H new ATOM 0 HG LEU A 14 106.000 4.117 14.453 1.00 0.28 H new ATOM 0 HD11 LEU A 14 103.594 4.704 14.393 1.00 0.30 H new ATOM 0 HD12 LEU A 14 104.505 5.613 13.164 1.00 0.30 H new ATOM 0 HD13 LEU A 14 103.516 4.213 12.685 1.00 0.30 H new ATOM 0 HD21 LEU A 14 104.302 2.394 15.021 1.00 0.34 H new ATOM 0 HD22 LEU A 14 104.230 1.904 13.311 1.00 0.34 H new ATOM 0 HD23 LEU A 14 105.725 1.657 14.246 1.00 0.34 H new ATOM 232 N LEU A 15 107.891 6.142 13.972 1.00 0.21 N ATOM 233 CA LEU A 15 108.958 6.480 14.964 1.00 0.22 C ATOM 234 C LEU A 15 108.641 5.874 16.335 1.00 0.23 C ATOM 235 O LEU A 15 107.568 5.343 16.558 1.00 0.24 O ATOM 236 CB LEU A 15 108.967 8.009 15.039 1.00 0.24 C ATOM 237 CG LEU A 15 109.421 8.591 13.697 1.00 0.25 C ATOM 238 CD1 LEU A 15 109.170 10.099 13.684 1.00 0.28 C ATOM 239 CD2 LEU A 15 110.916 8.324 13.505 1.00 0.25 C ATOM 0 H LEU A 15 107.102 6.788 13.949 1.00 0.21 H new ATOM 0 HA LEU A 15 109.927 6.080 14.667 1.00 0.22 H new ATOM 0 HB2 LEU A 15 107.971 8.376 15.287 1.00 0.24 H new ATOM 0 HB3 LEU A 15 109.635 8.339 15.834 1.00 0.24 H new ATOM 0 HG LEU A 15 108.860 8.121 12.889 1.00 0.25 H new ATOM 0 HD11 LEU A 15 109.493 10.513 12.729 1.00 0.28 H new ATOM 0 HD12 LEU A 15 108.106 10.292 13.822 1.00 0.28 H new ATOM 0 HD13 LEU A 15 109.732 10.568 14.492 1.00 0.28 H new ATOM 0 HD21 LEU A 15 111.240 8.738 12.550 1.00 0.25 H new ATOM 0 HD22 LEU A 15 111.476 8.794 14.313 1.00 0.25 H new ATOM 0 HD23 LEU A 15 111.098 7.249 13.515 1.00 0.25 H new ATOM 251 N ASN A 16 109.577 5.955 17.255 1.00 0.24 N ATOM 252 CA ASN A 16 109.383 5.348 18.618 1.00 0.27 C ATOM 253 C ASN A 16 108.126 5.903 19.309 1.00 0.28 C ATOM 254 O ASN A 16 107.575 5.279 20.198 1.00 0.31 O ATOM 255 CB ASN A 16 110.645 5.722 19.418 1.00 0.29 C ATOM 256 CG ASN A 16 110.807 7.249 19.483 1.00 0.30 C ATOM 257 OD1 ASN A 16 109.942 7.943 19.977 1.00 0.36 O ATOM 258 ND2 ASN A 16 111.888 7.798 19.001 1.00 0.34 N ATOM 0 H ASN A 16 110.475 6.419 17.120 1.00 0.24 H new ATOM 0 HA ASN A 16 109.243 4.269 18.551 1.00 0.27 H new ATOM 0 HB2 ASN A 16 110.578 5.314 20.427 1.00 0.29 H new ATOM 0 HB3 ASN A 16 111.524 5.276 18.952 1.00 0.29 H new ATOM 0 HD21 ASN A 16 112.006 8.810 19.039 1.00 0.34 H new ATOM 0 HD22 ASN A 16 112.615 7.215 18.586 1.00 0.34 H new ATOM 265 N ASN A 17 107.675 7.066 18.904 1.00 0.29 N ATOM 266 CA ASN A 17 106.481 7.690 19.560 1.00 0.33 C ATOM 267 C ASN A 17 105.187 7.315 18.813 1.00 0.33 C ATOM 268 O ASN A 17 104.196 8.015 18.900 1.00 0.36 O ATOM 269 CB ASN A 17 106.734 9.207 19.502 1.00 0.35 C ATOM 270 CG ASN A 17 106.804 9.699 18.046 1.00 0.34 C ATOM 271 OD1 ASN A 17 106.759 8.915 17.118 1.00 0.51 O ATOM 272 ND2 ASN A 17 106.913 10.977 17.810 1.00 0.72 N ATOM 0 H ASN A 17 108.083 7.612 18.145 1.00 0.29 H new ATOM 0 HA ASN A 17 106.352 7.342 20.585 1.00 0.33 H new ATOM 0 HB2 ASN A 17 105.938 9.732 20.029 1.00 0.35 H new ATOM 0 HB3 ASN A 17 107.666 9.444 20.015 1.00 0.35 H new ATOM 0 HD21 ASN A 17 106.960 11.316 16.849 1.00 0.72 H new ATOM 0 HD22 ASN A 17 106.951 11.638 18.586 1.00 0.72 H new ATOM 279 N ASP A 18 105.194 6.218 18.075 1.00 0.31 N ATOM 280 CA ASP A 18 103.951 5.732 17.378 1.00 0.33 C ATOM 281 C ASP A 18 103.416 6.803 16.415 1.00 0.31 C ATOM 282 O ASP A 18 102.230 6.862 16.144 1.00 0.35 O ATOM 283 CB ASP A 18 102.923 5.436 18.482 1.00 0.39 C ATOM 284 CG ASP A 18 103.442 4.313 19.384 1.00 0.43 C ATOM 285 OD1 ASP A 18 103.991 3.359 18.857 1.00 0.67 O ATOM 286 OD2 ASP A 18 103.281 4.425 20.588 1.00 1.00 O ATOM 0 H ASP A 18 106.018 5.635 17.926 1.00 0.31 H new ATOM 0 HA ASP A 18 104.157 4.843 16.782 1.00 0.33 H new ATOM 0 HB2 ASP A 18 102.740 6.334 19.072 1.00 0.39 H new ATOM 0 HB3 ASP A 18 101.971 5.147 18.037 1.00 0.39 H new ATOM 291 N SER A 19 104.282 7.648 15.899 1.00 0.27 N ATOM 292 CA SER A 19 103.858 8.612 14.841 1.00 0.27 C ATOM 293 C SER A 19 104.401 8.160 13.484 1.00 0.24 C ATOM 294 O SER A 19 105.472 7.588 13.399 1.00 0.30 O ATOM 295 CB SER A 19 104.477 9.948 15.250 1.00 0.29 C ATOM 296 OG SER A 19 104.002 10.311 16.540 1.00 0.32 O ATOM 0 H SER A 19 105.264 7.708 16.168 1.00 0.27 H new ATOM 0 HA SER A 19 102.774 8.682 14.748 1.00 0.27 H new ATOM 0 HB2 SER A 19 105.564 9.871 15.259 1.00 0.29 H new ATOM 0 HB3 SER A 19 104.218 10.719 14.524 1.00 0.29 H new ATOM 0 HG SER A 19 104.399 11.167 16.806 1.00 0.32 H new ATOM 302 N LYS A 20 103.672 8.412 12.425 1.00 0.25 N ATOM 303 CA LYS A 20 104.105 7.933 11.077 1.00 0.25 C ATOM 304 C LYS A 20 104.547 9.109 10.204 1.00 0.27 C ATOM 305 O LYS A 20 104.002 10.195 10.291 1.00 0.38 O ATOM 306 CB LYS A 20 102.860 7.275 10.479 1.00 0.37 C ATOM 307 CG LYS A 20 102.561 5.971 11.219 1.00 0.89 C ATOM 308 CD LYS A 20 101.326 5.307 10.606 1.00 0.92 C ATOM 309 CE LYS A 20 100.959 4.063 11.418 1.00 1.08 C ATOM 310 NZ LYS A 20 99.496 3.882 11.203 1.00 1.63 N ATOM 0 H LYS A 20 102.794 8.930 12.437 1.00 0.25 H new ATOM 0 HA LYS A 20 104.951 7.248 11.139 1.00 0.25 H new ATOM 0 HB2 LYS A 20 102.008 7.951 10.554 1.00 0.37 H new ATOM 0 HB3 LYS A 20 103.016 7.075 9.419 1.00 0.37 H new ATOM 0 HG2 LYS A 20 103.417 5.300 11.155 1.00 0.89 H new ATOM 0 HG3 LYS A 20 102.392 6.172 12.277 1.00 0.89 H new ATOM 0 HD2 LYS A 20 100.491 6.007 10.596 1.00 0.92 H new ATOM 0 HD3 LYS A 20 101.524 5.033 9.570 1.00 0.92 H new ATOM 0 HE2 LYS A 20 101.519 3.191 11.080 1.00 1.08 H new ATOM 0 HE3 LYS A 20 101.189 4.199 12.475 1.00 1.08 H new ATOM 0 HZ1 LYS A 20 99.169 3.047 11.729 1.00 1.63 H new ATOM 0 HZ2 LYS A 20 98.989 4.725 11.541 1.00 1.63 H new ATOM 0 HZ3 LYS A 20 99.308 3.748 10.189 1.00 1.63 H new ATOM 324 N ALA A 21 105.530 8.895 9.365 1.00 0.24 N ATOM 325 CA ALA A 21 105.972 9.972 8.426 1.00 0.31 C ATOM 326 C ALA A 21 106.596 9.357 7.169 1.00 0.28 C ATOM 327 O ALA A 21 107.439 8.484 7.252 1.00 0.35 O ATOM 328 CB ALA A 21 107.014 10.776 9.205 1.00 0.38 C ATOM 0 H ALA A 21 106.047 8.019 9.290 1.00 0.24 H new ATOM 0 HA ALA A 21 105.142 10.596 8.094 1.00 0.31 H new ATOM 0 HB1 ALA A 21 107.388 11.588 8.581 1.00 0.38 H new ATOM 0 HB2 ALA A 21 106.557 11.190 10.104 1.00 0.38 H new ATOM 0 HB3 ALA A 21 107.841 10.124 9.486 1.00 0.38 H new ATOM 334 N ARG A 22 106.185 9.810 6.007 1.00 0.29 N ATOM 335 CA ARG A 22 106.718 9.229 4.734 1.00 0.28 C ATOM 336 C ARG A 22 107.278 10.333 3.837 1.00 0.30 C ATOM 337 O ARG A 22 106.753 11.429 3.795 1.00 0.38 O ATOM 338 CB ARG A 22 105.519 8.533 4.064 1.00 0.33 C ATOM 339 CG ARG A 22 104.399 9.545 3.780 1.00 0.39 C ATOM 340 CD ARG A 22 103.235 8.839 3.075 1.00 0.46 C ATOM 341 NE ARG A 22 102.489 8.119 4.159 1.00 1.03 N ATOM 342 CZ ARG A 22 101.610 7.177 3.879 1.00 1.50 C ATOM 343 NH1 ARG A 22 101.350 6.823 2.640 1.00 2.17 N ATOM 344 NH2 ARG A 22 100.982 6.583 4.855 1.00 1.74 N ATOM 0 H ARG A 22 105.502 10.558 5.886 1.00 0.29 H new ATOM 0 HA ARG A 22 107.534 8.530 4.916 1.00 0.28 H new ATOM 0 HB2 ARG A 22 105.837 8.063 3.133 1.00 0.33 H new ATOM 0 HB3 ARG A 22 105.144 7.739 4.710 1.00 0.33 H new ATOM 0 HG2 ARG A 22 104.055 9.993 4.712 1.00 0.39 H new ATOM 0 HG3 ARG A 22 104.777 10.356 3.157 1.00 0.39 H new ATOM 0 HD2 ARG A 22 102.592 9.556 2.565 1.00 0.46 H new ATOM 0 HD3 ARG A 22 103.598 8.143 2.319 1.00 0.46 H new ATOM 0 HE ARG A 22 102.665 8.363 5.133 1.00 1.03 H new ATOM 0 HH11 ARG A 22 101.833 7.280 1.867 1.00 2.17 H new ATOM 0 HH12 ARG A 22 100.665 6.091 2.452 1.00 2.17 H new ATOM 0 HH21 ARG A 22 101.173 6.849 5.821 1.00 1.74 H new ATOM 0 HH22 ARG A 22 100.299 5.853 4.653 1.00 1.74 H new ATOM 358 N GLY A 23 108.339 10.045 3.124 1.00 0.25 N ATOM 359 CA GLY A 23 108.997 11.097 2.289 1.00 0.25 C ATOM 360 C GLY A 23 110.071 10.446 1.414 1.00 0.21 C ATOM 361 O GLY A 23 110.386 9.282 1.577 1.00 0.21 O ATOM 0 H GLY A 23 108.778 9.125 3.084 1.00 0.25 H new ATOM 0 HA2 GLY A 23 108.257 11.598 1.665 1.00 0.25 H new ATOM 0 HA3 GLY A 23 109.444 11.859 2.928 1.00 0.25 H new ATOM 365 N VAL A 24 110.635 11.188 0.490 1.00 0.21 N ATOM 366 CA VAL A 24 111.644 10.593 -0.444 1.00 0.22 C ATOM 367 C VAL A 24 113.051 10.839 0.105 1.00 0.22 C ATOM 368 O VAL A 24 113.466 11.967 0.284 1.00 0.19 O ATOM 369 CB VAL A 24 111.448 11.328 -1.782 1.00 0.22 C ATOM 370 CG1 VAL A 24 112.385 10.740 -2.844 1.00 0.23 C ATOM 371 CG2 VAL A 24 109.999 11.169 -2.258 1.00 0.24 C ATOM 0 H VAL A 24 110.441 12.178 0.342 1.00 0.21 H new ATOM 0 HA VAL A 24 111.521 9.516 -0.561 1.00 0.22 H new ATOM 0 HB VAL A 24 111.674 12.384 -1.636 1.00 0.22 H new ATOM 0 HG11 VAL A 24 112.240 11.265 -3.788 1.00 0.23 H new ATOM 0 HG12 VAL A 24 113.419 10.854 -2.520 1.00 0.23 H new ATOM 0 HG13 VAL A 24 112.162 9.682 -2.980 1.00 0.23 H new ATOM 0 HG21 VAL A 24 109.868 11.692 -3.205 1.00 0.24 H new ATOM 0 HG22 VAL A 24 109.774 10.111 -2.393 1.00 0.24 H new ATOM 0 HG23 VAL A 24 109.323 11.591 -1.514 1.00 0.24 H new ATOM 381 N ILE A 25 113.784 9.787 0.370 1.00 0.27 N ATOM 382 CA ILE A 25 115.096 9.933 1.086 1.00 0.27 C ATOM 383 C ILE A 25 116.087 10.740 0.235 1.00 0.29 C ATOM 384 O ILE A 25 116.106 10.638 -0.975 1.00 0.35 O ATOM 385 CB ILE A 25 115.600 8.494 1.306 1.00 0.36 C ATOM 386 CG1 ILE A 25 114.622 7.743 2.218 1.00 0.39 C ATOM 387 CG2 ILE A 25 116.988 8.508 1.961 1.00 0.48 C ATOM 388 CD1 ILE A 25 114.927 6.245 2.173 1.00 0.44 C ATOM 0 H ILE A 25 113.533 8.830 0.122 1.00 0.27 H new ATOM 0 HA ILE A 25 114.991 10.470 2.029 1.00 0.27 H new ATOM 0 HB ILE A 25 115.667 7.995 0.339 1.00 0.36 H new ATOM 0 HG12 ILE A 25 114.706 8.111 3.240 1.00 0.39 H new ATOM 0 HG13 ILE A 25 113.596 7.926 1.897 1.00 0.39 H new ATOM 0 HG21 ILE A 25 117.330 7.484 2.110 1.00 0.48 H new ATOM 0 HG22 ILE A 25 117.690 9.035 1.315 1.00 0.48 H new ATOM 0 HG23 ILE A 25 116.931 9.015 2.924 1.00 0.48 H new ATOM 0 HD11 ILE A 25 114.231 5.712 2.822 1.00 0.44 H new ATOM 0 HD12 ILE A 25 114.820 5.882 1.151 1.00 0.44 H new ATOM 0 HD13 ILE A 25 115.947 6.071 2.515 1.00 0.44 H new ATOM 400 N THR A 26 116.903 11.543 0.874 1.00 0.27 N ATOM 401 CA THR A 26 117.927 12.334 0.129 1.00 0.36 C ATOM 402 C THR A 26 119.343 12.008 0.620 1.00 0.44 C ATOM 403 O THR A 26 120.294 12.135 -0.130 1.00 0.60 O ATOM 404 CB THR A 26 117.586 13.799 0.402 1.00 0.34 C ATOM 405 OG1 THR A 26 117.377 13.986 1.793 1.00 0.28 O ATOM 406 CG2 THR A 26 116.319 14.186 -0.363 1.00 0.31 C ATOM 0 H THR A 26 116.902 11.684 1.884 1.00 0.27 H new ATOM 0 HA THR A 26 117.912 12.103 -0.936 1.00 0.36 H new ATOM 0 HB THR A 26 118.412 14.429 0.071 1.00 0.34 H new ATOM 0 HG1 THR A 26 116.733 14.712 1.932 1.00 0.28 H new ATOM 0 HG21 THR A 26 116.080 15.231 -0.166 1.00 0.31 H new ATOM 0 HG22 THR A 26 116.482 14.047 -1.432 1.00 0.31 H new ATOM 0 HG23 THR A 26 115.491 13.556 -0.038 1.00 0.31 H new ATOM 414 N ASN A 27 119.507 11.590 1.864 1.00 0.34 N ATOM 415 CA ASN A 27 120.893 11.294 2.354 1.00 0.37 C ATOM 416 C ASN A 27 120.878 10.411 3.607 1.00 0.31 C ATOM 417 O ASN A 27 119.885 10.302 4.297 1.00 0.25 O ATOM 418 CB ASN A 27 121.501 12.663 2.676 1.00 0.38 C ATOM 419 CG ASN A 27 123.016 12.616 2.461 1.00 0.46 C ATOM 420 OD1 ASN A 27 123.778 12.690 3.405 1.00 1.00 O ATOM 421 ND2 ASN A 27 123.487 12.497 1.249 1.00 1.09 N ATOM 0 H ASN A 27 118.758 11.446 2.541 1.00 0.34 H new ATOM 0 HA ASN A 27 121.466 10.745 1.607 1.00 0.37 H new ATOM 0 HB2 ASN A 27 121.057 13.428 2.039 1.00 0.38 H new ATOM 0 HB3 ASN A 27 121.278 12.938 3.707 1.00 0.38 H new ATOM 0 HD21 ASN A 27 124.495 12.466 1.094 1.00 1.09 H new ATOM 0 HD22 ASN A 27 122.847 12.435 0.457 1.00 1.09 H new ATOM 428 N PHE A 28 121.995 9.780 3.886 1.00 0.35 N ATOM 429 CA PHE A 28 122.185 9.062 5.187 1.00 0.32 C ATOM 430 C PHE A 28 123.670 9.085 5.561 1.00 0.34 C ATOM 431 O PHE A 28 124.520 8.699 4.780 1.00 0.40 O ATOM 432 CB PHE A 28 121.705 7.626 4.946 1.00 0.43 C ATOM 433 CG PHE A 28 121.909 6.709 6.133 1.00 0.46 C ATOM 434 CD1 PHE A 28 121.089 6.837 7.280 1.00 0.56 C ATOM 435 CD2 PHE A 28 122.926 5.722 6.097 1.00 0.52 C ATOM 436 CE1 PHE A 28 121.286 5.978 8.390 1.00 0.65 C ATOM 437 CE2 PHE A 28 123.121 4.863 7.206 1.00 0.53 C ATOM 438 CZ PHE A 28 122.301 4.992 8.352 1.00 0.57 C ATOM 0 H PHE A 28 122.796 9.732 3.256 1.00 0.35 H new ATOM 0 HA PHE A 28 121.631 9.524 6.004 1.00 0.32 H new ATOM 0 HB2 PHE A 28 120.646 7.645 4.690 1.00 0.43 H new ATOM 0 HB3 PHE A 28 122.233 7.215 4.086 1.00 0.43 H new ATOM 0 HD1 PHE A 28 120.314 7.589 7.309 1.00 0.56 H new ATOM 0 HD2 PHE A 28 123.553 5.625 5.223 1.00 0.52 H new ATOM 0 HE1 PHE A 28 120.661 6.076 9.266 1.00 0.65 H new ATOM 0 HE2 PHE A 28 123.895 4.110 7.177 1.00 0.53 H new ATOM 0 HZ PHE A 28 122.450 4.338 9.198 1.00 0.57 H new ATOM 448 N ASP A 29 123.982 9.534 6.752 1.00 0.30 N ATOM 449 CA ASP A 29 125.409 9.624 7.176 1.00 0.32 C ATOM 450 C ASP A 29 125.747 8.422 8.049 1.00 0.35 C ATOM 451 O ASP A 29 125.042 8.131 8.988 1.00 0.35 O ATOM 452 CB ASP A 29 125.503 10.921 7.982 1.00 0.29 C ATOM 453 CG ASP A 29 126.969 11.223 8.300 1.00 0.33 C ATOM 454 OD1 ASP A 29 127.436 10.773 9.334 1.00 1.07 O ATOM 455 OD2 ASP A 29 127.600 11.899 7.505 1.00 1.15 O ATOM 0 H ASP A 29 123.305 9.843 7.450 1.00 0.30 H new ATOM 0 HA ASP A 29 126.103 9.626 6.336 1.00 0.32 H new ATOM 0 HB2 ASP A 29 125.066 11.744 7.417 1.00 0.29 H new ATOM 0 HB3 ASP A 29 124.932 10.829 8.906 1.00 0.29 H new ATOM 460 N SER A 30 126.812 7.723 7.747 1.00 0.41 N ATOM 461 CA SER A 30 127.134 6.476 8.512 1.00 0.47 C ATOM 462 C SER A 30 127.512 6.810 9.958 1.00 0.44 C ATOM 463 O SER A 30 127.017 6.204 10.890 1.00 0.47 O ATOM 464 CB SER A 30 128.319 5.842 7.782 1.00 0.54 C ATOM 465 OG SER A 30 127.982 5.656 6.414 1.00 1.32 O ATOM 0 H SER A 30 127.472 7.960 7.006 1.00 0.41 H new ATOM 0 HA SER A 30 126.279 5.802 8.558 1.00 0.47 H new ATOM 0 HB2 SER A 30 129.198 6.481 7.868 1.00 0.54 H new ATOM 0 HB3 SER A 30 128.573 4.886 8.239 1.00 0.54 H new ATOM 0 HG SER A 30 128.740 5.251 5.942 1.00 1.32 H new ATOM 471 N SER A 31 128.380 7.775 10.149 1.00 0.42 N ATOM 472 CA SER A 31 128.902 8.067 11.528 1.00 0.43 C ATOM 473 C SER A 31 127.756 8.432 12.481 1.00 0.41 C ATOM 474 O SER A 31 127.695 7.949 13.597 1.00 0.46 O ATOM 475 CB SER A 31 129.849 9.257 11.359 1.00 0.45 C ATOM 476 OG SER A 31 130.828 8.942 10.378 1.00 1.18 O ATOM 0 H SER A 31 128.751 8.374 9.412 1.00 0.42 H new ATOM 0 HA SER A 31 129.404 7.200 11.958 1.00 0.43 H new ATOM 0 HB2 SER A 31 129.289 10.143 11.059 1.00 0.45 H new ATOM 0 HB3 SER A 31 130.331 9.491 12.308 1.00 0.45 H new ATOM 0 HG SER A 31 131.435 9.703 10.266 1.00 1.18 H new ATOM 482 N ASN A 32 126.853 9.275 12.047 1.00 0.36 N ATOM 483 CA ASN A 32 125.727 9.704 12.935 1.00 0.39 C ATOM 484 C ASN A 32 124.405 9.019 12.545 1.00 0.37 C ATOM 485 O ASN A 32 123.414 9.152 13.240 1.00 0.40 O ATOM 486 CB ASN A 32 125.619 11.216 12.730 1.00 0.41 C ATOM 487 CG ASN A 32 126.875 11.902 13.275 1.00 0.51 C ATOM 488 OD1 ASN A 32 127.416 11.493 14.283 1.00 1.34 O ATOM 489 ND2 ASN A 32 127.362 12.937 12.646 1.00 0.98 N ATOM 0 H ASN A 32 126.846 9.686 11.114 1.00 0.36 H new ATOM 0 HA ASN A 32 125.915 9.432 13.974 1.00 0.39 H new ATOM 0 HB2 ASN A 32 125.501 11.441 11.670 1.00 0.41 H new ATOM 0 HB3 ASN A 32 124.734 11.599 13.238 1.00 0.41 H new ATOM 0 HD21 ASN A 32 128.197 13.403 13.001 1.00 0.98 H new ATOM 0 HD22 ASN A 32 126.907 13.280 11.800 1.00 0.98 H new ATOM 496 N SER A 33 124.373 8.287 11.444 1.00 0.35 N ATOM 497 CA SER A 33 123.082 7.694 10.940 1.00 0.37 C ATOM 498 C SER A 33 121.977 8.760 10.880 1.00 0.32 C ATOM 499 O SER A 33 121.007 8.709 11.618 1.00 0.37 O ATOM 500 CB SER A 33 122.729 6.582 11.931 1.00 0.46 C ATOM 501 OG SER A 33 123.844 5.711 12.077 1.00 1.19 O ATOM 0 H SER A 33 125.191 8.075 10.872 1.00 0.35 H new ATOM 0 HA SER A 33 123.182 7.306 9.926 1.00 0.37 H new ATOM 0 HB2 SER A 33 122.459 7.011 12.896 1.00 0.46 H new ATOM 0 HB3 SER A 33 121.862 6.025 11.576 1.00 0.46 H new ATOM 0 HG SER A 33 123.622 4.999 12.712 1.00 1.19 H new ATOM 507 N ILE A 34 122.121 9.723 10.002 1.00 0.26 N ATOM 508 CA ILE A 34 121.142 10.857 9.955 1.00 0.22 C ATOM 509 C ILE A 34 120.504 10.918 8.566 1.00 0.18 C ATOM 510 O ILE A 34 121.193 10.985 7.567 1.00 0.19 O ATOM 511 CB ILE A 34 121.963 12.129 10.236 1.00 0.23 C ATOM 512 CG1 ILE A 34 122.730 11.995 11.571 1.00 0.28 C ATOM 513 CG2 ILE A 34 121.031 13.347 10.295 1.00 0.22 C ATOM 514 CD1 ILE A 34 121.764 11.841 12.760 1.00 0.31 C ATOM 0 H ILE A 34 122.874 9.774 9.316 1.00 0.26 H new ATOM 0 HA ILE A 34 120.337 10.743 10.681 1.00 0.22 H new ATOM 0 HB ILE A 34 122.684 12.263 9.430 1.00 0.23 H new ATOM 0 HG12 ILE A 34 123.394 11.132 11.526 1.00 0.28 H new ATOM 0 HG13 ILE A 34 123.358 12.873 11.722 1.00 0.28 H new ATOM 0 HG21 ILE A 34 121.617 14.244 10.494 1.00 0.22 H new ATOM 0 HG22 ILE A 34 120.513 13.456 9.342 1.00 0.22 H new ATOM 0 HG23 ILE A 34 120.300 13.207 11.091 1.00 0.22 H new ATOM 0 HD11 ILE A 34 122.336 11.749 13.684 1.00 0.31 H new ATOM 0 HD12 ILE A 34 121.117 12.716 12.819 1.00 0.31 H new ATOM 0 HD13 ILE A 34 121.154 10.948 12.620 1.00 0.31 H new ATOM 526 N LEU A 35 119.197 10.902 8.501 1.00 0.17 N ATOM 527 CA LEU A 35 118.509 10.709 7.189 1.00 0.15 C ATOM 528 C LEU A 35 117.702 11.951 6.819 1.00 0.12 C ATOM 529 O LEU A 35 116.813 12.362 7.541 1.00 0.14 O ATOM 530 CB LEU A 35 117.578 9.517 7.411 1.00 0.18 C ATOM 531 CG LEU A 35 117.024 9.044 6.067 1.00 0.17 C ATOM 532 CD1 LEU A 35 118.051 8.141 5.384 1.00 0.26 C ATOM 533 CD2 LEU A 35 115.729 8.260 6.297 1.00 0.19 C ATOM 0 H LEU A 35 118.575 11.015 9.302 1.00 0.17 H new ATOM 0 HA LEU A 35 119.214 10.539 6.375 1.00 0.15 H new ATOM 0 HB2 LEU A 35 118.119 8.706 7.899 1.00 0.18 H new ATOM 0 HB3 LEU A 35 116.760 9.799 8.074 1.00 0.18 H new ATOM 0 HG LEU A 35 116.819 9.907 5.433 1.00 0.17 H new ATOM 0 HD11 LEU A 35 117.658 7.803 4.425 1.00 0.26 H new ATOM 0 HD12 LEU A 35 118.974 8.698 5.221 1.00 0.26 H new ATOM 0 HD13 LEU A 35 118.255 7.278 6.018 1.00 0.26 H new ATOM 0 HD21 LEU A 35 115.333 7.922 5.339 1.00 0.19 H new ATOM 0 HD22 LEU A 35 115.934 7.396 6.930 1.00 0.19 H new ATOM 0 HD23 LEU A 35 114.997 8.902 6.786 1.00 0.19 H new ATOM 545 N GLN A 36 118.012 12.547 5.695 1.00 0.13 N ATOM 546 CA GLN A 36 117.187 13.682 5.193 1.00 0.14 C ATOM 547 C GLN A 36 116.086 13.147 4.280 1.00 0.11 C ATOM 548 O GLN A 36 116.341 12.335 3.412 1.00 0.14 O ATOM 549 CB GLN A 36 118.159 14.559 4.404 1.00 0.20 C ATOM 550 CG GLN A 36 119.150 15.217 5.366 1.00 0.26 C ATOM 551 CD GLN A 36 120.178 16.026 4.572 1.00 0.34 C ATOM 552 OE1 GLN A 36 120.576 15.635 3.491 1.00 1.02 O ATOM 553 NE2 GLN A 36 120.629 17.147 5.065 1.00 0.78 N ATOM 0 H GLN A 36 118.804 12.294 5.104 1.00 0.13 H new ATOM 0 HA GLN A 36 116.703 14.238 5.996 1.00 0.14 H new ATOM 0 HB2 GLN A 36 118.694 13.957 3.670 1.00 0.20 H new ATOM 0 HB3 GLN A 36 117.611 15.322 3.852 1.00 0.20 H new ATOM 0 HG2 GLN A 36 118.620 15.867 6.062 1.00 0.26 H new ATOM 0 HG3 GLN A 36 119.653 14.456 5.962 1.00 0.26 H new ATOM 0 HE21 GLN A 36 120.296 17.476 5.971 1.00 0.78 H new ATOM 0 HE22 GLN A 36 121.314 17.694 4.544 1.00 0.78 H new ATOM 562 N LEU A 37 114.868 13.591 4.475 1.00 0.14 N ATOM 563 CA LEU A 37 113.753 13.174 3.570 1.00 0.12 C ATOM 564 C LEU A 37 113.175 14.397 2.854 1.00 0.16 C ATOM 565 O LEU A 37 112.753 15.350 3.484 1.00 0.22 O ATOM 566 CB LEU A 37 112.697 12.560 4.494 1.00 0.17 C ATOM 567 CG LEU A 37 113.030 11.092 4.765 1.00 0.30 C ATOM 568 CD1 LEU A 37 112.232 10.602 5.975 1.00 0.30 C ATOM 569 CD2 LEU A 37 112.657 10.251 3.542 1.00 0.54 C ATOM 0 H LEU A 37 114.598 14.227 5.225 1.00 0.14 H new ATOM 0 HA LEU A 37 114.086 12.474 2.804 1.00 0.12 H new ATOM 0 HB2 LEU A 37 112.658 13.112 5.433 1.00 0.17 H new ATOM 0 HB3 LEU A 37 111.711 12.639 4.036 1.00 0.17 H new ATOM 0 HG LEU A 37 114.097 10.994 4.966 1.00 0.30 H new ATOM 0 HD11 LEU A 37 112.469 9.556 6.168 1.00 0.30 H new ATOM 0 HD12 LEU A 37 112.492 11.200 6.848 1.00 0.30 H new ATOM 0 HD13 LEU A 37 111.166 10.701 5.772 1.00 0.30 H new ATOM 0 HD21 LEU A 37 112.894 9.205 3.734 1.00 0.54 H new ATOM 0 HD22 LEU A 37 111.590 10.351 3.343 1.00 0.54 H new ATOM 0 HD23 LEU A 37 113.221 10.598 2.676 1.00 0.54 H new ATOM 581 N ARG A 38 113.154 14.375 1.544 1.00 0.15 N ATOM 582 CA ARG A 38 112.513 15.492 0.782 1.00 0.23 C ATOM 583 C ARG A 38 111.082 15.110 0.402 1.00 0.19 C ATOM 584 O ARG A 38 110.862 14.290 -0.472 1.00 0.15 O ATOM 585 CB ARG A 38 113.370 15.676 -0.476 1.00 0.30 C ATOM 586 CG ARG A 38 114.438 16.744 -0.219 1.00 0.70 C ATOM 587 CD ARG A 38 115.059 17.178 -1.550 1.00 0.71 C ATOM 588 NE ARG A 38 113.964 17.892 -2.279 1.00 1.24 N ATOM 589 CZ ARG A 38 113.602 19.120 -1.954 1.00 1.91 C ATOM 590 NH1 ARG A 38 114.176 19.768 -0.966 1.00 2.79 N ATOM 591 NH2 ARG A 38 112.649 19.701 -2.629 1.00 2.08 N ATOM 0 H ARG A 38 113.553 13.632 0.969 1.00 0.15 H new ATOM 0 HA ARG A 38 112.459 16.409 1.368 1.00 0.23 H new ATOM 0 HB2 ARG A 38 113.843 14.732 -0.747 1.00 0.30 H new ATOM 0 HB3 ARG A 38 112.742 15.971 -1.316 1.00 0.30 H new ATOM 0 HG2 ARG A 38 113.994 17.603 0.284 1.00 0.70 H new ATOM 0 HG3 ARG A 38 115.209 16.350 0.443 1.00 0.70 H new ATOM 0 HD2 ARG A 38 115.917 17.831 -1.390 1.00 0.71 H new ATOM 0 HD3 ARG A 38 115.415 16.318 -2.118 1.00 0.71 H new ATOM 0 HE ARG A 38 113.486 17.419 -3.046 1.00 1.24 H new ATOM 0 HH11 ARG A 38 114.921 19.323 -0.429 1.00 2.79 H new ATOM 0 HH12 ARG A 38 113.877 20.716 -0.736 1.00 2.79 H new ATOM 0 HH21 ARG A 38 112.194 19.207 -3.397 1.00 2.08 H new ATOM 0 HH22 ARG A 38 112.359 20.649 -2.389 1.00 2.08 H new ATOM 605 N LEU A 39 110.111 15.700 1.051 1.00 0.35 N ATOM 606 CA LEU A 39 108.693 15.291 0.819 1.00 0.43 C ATOM 607 C LEU A 39 108.107 16.015 -0.398 1.00 0.38 C ATOM 608 O LEU A 39 108.513 17.115 -0.735 1.00 0.36 O ATOM 609 CB LEU A 39 107.956 15.685 2.108 1.00 0.63 C ATOM 610 CG LEU A 39 106.557 15.044 2.167 1.00 0.66 C ATOM 611 CD1 LEU A 39 106.644 13.528 1.966 1.00 0.73 C ATOM 612 CD2 LEU A 39 105.956 15.309 3.543 1.00 0.81 C ATOM 0 H LEU A 39 110.239 16.448 1.732 1.00 0.35 H new ATOM 0 HA LEU A 39 108.601 14.226 0.606 1.00 0.43 H new ATOM 0 HB2 LEU A 39 108.539 15.372 2.974 1.00 0.63 H new ATOM 0 HB3 LEU A 39 107.864 16.770 2.161 1.00 0.63 H new ATOM 0 HG LEU A 39 105.942 15.475 1.377 1.00 0.66 H new ATOM 0 HD11 LEU A 39 105.644 13.097 2.012 1.00 0.73 H new ATOM 0 HD12 LEU A 39 107.087 13.315 0.993 1.00 0.73 H new ATOM 0 HD13 LEU A 39 107.263 13.092 2.750 1.00 0.73 H new ATOM 0 HD21 LEU A 39 104.964 14.860 3.599 1.00 0.81 H new ATOM 0 HD22 LEU A 39 106.596 14.872 4.310 1.00 0.81 H new ATOM 0 HD23 LEU A 39 105.878 16.384 3.705 1.00 0.81 H new ATOM 624 N ALA A 40 107.150 15.397 -1.052 1.00 0.40 N ATOM 625 CA ALA A 40 106.628 15.936 -2.353 1.00 0.36 C ATOM 626 C ALA A 40 105.900 17.279 -2.170 1.00 0.42 C ATOM 627 O ALA A 40 105.508 17.902 -3.139 1.00 0.42 O ATOM 628 CB ALA A 40 105.652 14.874 -2.866 1.00 0.48 C ATOM 0 H ALA A 40 106.704 14.535 -0.738 1.00 0.40 H new ATOM 0 HA ALA A 40 107.445 16.128 -3.049 1.00 0.36 H new ATOM 0 HB1 ALA A 40 105.228 15.198 -3.817 1.00 0.48 H new ATOM 0 HB2 ALA A 40 106.181 13.931 -3.007 1.00 0.48 H new ATOM 0 HB3 ALA A 40 104.851 14.735 -2.140 1.00 0.48 H new ATOM 634 N ASN A 41 105.712 17.732 -0.949 1.00 0.51 N ATOM 635 CA ASN A 41 105.119 19.090 -0.730 1.00 0.62 C ATOM 636 C ASN A 41 106.211 20.176 -0.745 1.00 0.62 C ATOM 637 O ASN A 41 106.063 21.207 -0.117 1.00 0.75 O ATOM 638 CB ASN A 41 104.455 19.019 0.650 1.00 0.76 C ATOM 639 CG ASN A 41 103.277 18.044 0.605 1.00 1.62 C ATOM 640 OD1 ASN A 41 102.567 17.974 -0.378 1.00 2.25 O ATOM 641 ND2 ASN A 41 103.038 17.282 1.638 1.00 2.36 N ATOM 0 H ASN A 41 105.944 17.219 -0.098 1.00 0.51 H new ATOM 0 HA ASN A 41 104.410 19.352 -1.515 1.00 0.62 H new ATOM 0 HB2 ASN A 41 105.180 18.695 1.397 1.00 0.76 H new ATOM 0 HB3 ASN A 41 104.110 20.008 0.950 1.00 0.76 H new ATOM 0 HD21 ASN A 41 102.255 16.628 1.619 1.00 2.36 H new ATOM 0 HD22 ASN A 41 103.634 17.340 2.464 1.00 2.36 H new ATOM 648 N ASP A 42 107.310 19.958 -1.455 1.00 0.52 N ATOM 649 CA ASP A 42 108.374 21.012 -1.593 1.00 0.60 C ATOM 650 C ASP A 42 108.987 21.340 -0.225 1.00 0.67 C ATOM 651 O ASP A 42 109.434 22.449 0.004 1.00 0.80 O ATOM 652 CB ASP A 42 107.671 22.251 -2.173 1.00 0.71 C ATOM 653 CG ASP A 42 108.713 23.186 -2.789 1.00 1.18 C ATOM 654 OD1 ASP A 42 109.094 22.951 -3.923 1.00 2.02 O ATOM 655 OD2 ASP A 42 109.111 24.122 -2.116 1.00 1.38 O ATOM 0 H ASP A 42 107.510 19.087 -1.946 1.00 0.52 H new ATOM 0 HA ASP A 42 109.186 20.674 -2.237 1.00 0.60 H new ATOM 0 HB2 ASP A 42 106.945 21.950 -2.928 1.00 0.71 H new ATOM 0 HB3 ASP A 42 107.119 22.770 -1.389 1.00 0.71 H new ATOM 660 N SER A 43 109.015 20.387 0.688 1.00 0.62 N ATOM 661 CA SER A 43 109.594 20.661 2.039 1.00 0.69 C ATOM 662 C SER A 43 110.703 19.657 2.362 1.00 0.61 C ATOM 663 O SER A 43 110.576 18.474 2.098 1.00 0.51 O ATOM 664 CB SER A 43 108.425 20.496 3.008 1.00 0.76 C ATOM 665 OG SER A 43 107.393 21.410 2.660 1.00 0.81 O ATOM 0 H SER A 43 108.663 19.440 0.551 1.00 0.62 H new ATOM 0 HA SER A 43 110.042 21.653 2.100 1.00 0.69 H new ATOM 0 HB2 SER A 43 108.049 19.474 2.971 1.00 0.76 H new ATOM 0 HB3 SER A 43 108.757 20.677 4.030 1.00 0.76 H new ATOM 0 HG SER A 43 106.969 21.122 1.825 1.00 0.81 H new ATOM 671 N THR A 44 111.787 20.124 2.932 1.00 0.66 N ATOM 672 CA THR A 44 112.873 19.195 3.376 1.00 0.58 C ATOM 673 C THR A 44 112.740 18.907 4.876 1.00 0.40 C ATOM 674 O THR A 44 112.247 19.728 5.629 1.00 0.35 O ATOM 675 CB THR A 44 114.195 19.922 3.066 1.00 0.65 C ATOM 676 OG1 THR A 44 115.283 19.100 3.466 1.00 0.61 O ATOM 677 CG2 THR A 44 114.277 21.263 3.813 1.00 0.63 C ATOM 0 H THR A 44 111.967 21.112 3.109 1.00 0.66 H new ATOM 0 HA THR A 44 112.824 18.233 2.865 1.00 0.58 H new ATOM 0 HB THR A 44 114.239 20.119 1.995 1.00 0.65 H new ATOM 0 HG1 THR A 44 116.128 19.557 3.270 1.00 0.61 H new ATOM 0 HG21 THR A 44 115.220 21.755 3.576 1.00 0.63 H new ATOM 0 HG22 THR A 44 113.448 21.901 3.507 1.00 0.63 H new ATOM 0 HG23 THR A 44 114.221 21.085 4.887 1.00 0.63 H new ATOM 685 N LYS A 45 113.174 17.750 5.313 1.00 0.36 N ATOM 686 CA LYS A 45 113.093 17.417 6.768 1.00 0.31 C ATOM 687 C LYS A 45 114.225 16.462 7.161 1.00 0.26 C ATOM 688 O LYS A 45 114.321 15.362 6.650 1.00 0.23 O ATOM 689 CB LYS A 45 111.733 16.742 6.945 1.00 0.46 C ATOM 690 CG LYS A 45 111.431 16.582 8.437 1.00 0.91 C ATOM 691 CD LYS A 45 110.180 15.718 8.616 1.00 1.14 C ATOM 692 CE LYS A 45 108.942 16.520 8.208 1.00 1.54 C ATOM 693 NZ LYS A 45 107.812 15.555 8.304 1.00 1.97 N ATOM 0 H LYS A 45 113.581 17.023 4.725 1.00 0.36 H new ATOM 0 HA LYS A 45 113.195 18.300 7.399 1.00 0.31 H new ATOM 0 HB2 LYS A 45 110.955 17.338 6.468 1.00 0.46 H new ATOM 0 HB3 LYS A 45 111.733 15.767 6.457 1.00 0.46 H new ATOM 0 HG2 LYS A 45 112.279 16.121 8.943 1.00 0.91 H new ATOM 0 HG3 LYS A 45 111.279 17.559 8.895 1.00 0.91 H new ATOM 0 HD2 LYS A 45 110.258 14.816 8.009 1.00 1.14 H new ATOM 0 HD3 LYS A 45 110.092 15.397 9.654 1.00 1.14 H new ATOM 0 HE2 LYS A 45 108.789 17.374 8.868 1.00 1.54 H new ATOM 0 HE3 LYS A 45 109.041 16.913 7.196 1.00 1.54 H new ATOM 0 HZ1 LYS A 45 106.926 16.031 8.039 1.00 1.97 H new ATOM 0 HZ2 LYS A 45 107.982 14.756 7.660 1.00 1.97 H new ATOM 0 HZ3 LYS A 45 107.738 15.203 9.280 1.00 1.97 H new ATOM 707 N SER A 46 115.078 16.878 8.065 1.00 0.26 N ATOM 708 CA SER A 46 116.201 15.996 8.510 1.00 0.23 C ATOM 709 C SER A 46 115.808 15.237 9.780 1.00 0.24 C ATOM 710 O SER A 46 115.461 15.832 10.785 1.00 0.28 O ATOM 711 CB SER A 46 117.364 16.947 8.792 1.00 0.24 C ATOM 712 OG SER A 46 117.049 17.754 9.920 1.00 0.29 O ATOM 0 H SER A 46 115.044 17.793 8.515 1.00 0.26 H new ATOM 0 HA SER A 46 116.459 15.247 7.761 1.00 0.23 H new ATOM 0 HB2 SER A 46 118.275 16.379 8.980 1.00 0.24 H new ATOM 0 HB3 SER A 46 117.554 17.576 7.922 1.00 0.24 H new ATOM 0 HG SER A 46 116.356 17.313 10.454 1.00 0.29 H new ATOM 718 N ILE A 47 115.863 13.927 9.740 1.00 0.22 N ATOM 719 CA ILE A 47 115.507 13.113 10.944 1.00 0.25 C ATOM 720 C ILE A 47 116.625 12.103 11.221 1.00 0.23 C ATOM 721 O ILE A 47 117.133 11.471 10.313 1.00 0.20 O ATOM 722 CB ILE A 47 114.194 12.397 10.587 1.00 0.26 C ATOM 723 CG1 ILE A 47 113.105 13.431 10.267 1.00 0.29 C ATOM 724 CG2 ILE A 47 113.732 11.540 11.771 1.00 0.31 C ATOM 725 CD1 ILE A 47 111.899 12.729 9.639 1.00 0.31 C ATOM 0 H ILE A 47 116.140 13.385 8.922 1.00 0.22 H new ATOM 0 HA ILE A 47 115.388 13.721 11.840 1.00 0.25 H new ATOM 0 HB ILE A 47 114.365 11.763 9.717 1.00 0.26 H new ATOM 0 HG12 ILE A 47 112.803 13.950 11.177 1.00 0.29 H new ATOM 0 HG13 ILE A 47 113.495 14.186 9.584 1.00 0.29 H new ATOM 0 HG21 ILE A 47 112.801 11.035 11.513 1.00 0.31 H new ATOM 0 HG22 ILE A 47 114.496 10.798 12.003 1.00 0.31 H new ATOM 0 HG23 ILE A 47 113.570 12.177 12.640 1.00 0.31 H new ATOM 0 HD11 ILE A 47 111.127 13.465 9.413 1.00 0.31 H new ATOM 0 HD12 ILE A 47 112.206 12.231 8.720 1.00 0.31 H new ATOM 0 HD13 ILE A 47 111.503 11.991 10.337 1.00 0.31 H new ATOM 737 N VAL A 48 117.009 11.947 12.464 1.00 0.27 N ATOM 738 CA VAL A 48 118.083 10.959 12.799 1.00 0.28 C ATOM 739 C VAL A 48 117.465 9.554 12.893 1.00 0.29 C ATOM 740 O VAL A 48 116.502 9.338 13.598 1.00 0.31 O ATOM 741 CB VAL A 48 118.649 11.420 14.156 1.00 0.32 C ATOM 742 CG1 VAL A 48 119.764 10.467 14.612 1.00 0.35 C ATOM 743 CG2 VAL A 48 119.206 12.850 14.032 1.00 0.32 C ATOM 0 H VAL A 48 116.627 12.459 13.259 1.00 0.27 H new ATOM 0 HA VAL A 48 118.871 10.911 12.047 1.00 0.28 H new ATOM 0 HB VAL A 48 117.848 11.410 14.895 1.00 0.32 H new ATOM 0 HG11 VAL A 48 120.158 10.801 15.572 1.00 0.35 H new ATOM 0 HG12 VAL A 48 119.362 9.459 14.716 1.00 0.35 H new ATOM 0 HG13 VAL A 48 120.565 10.464 13.873 1.00 0.35 H new ATOM 0 HG21 VAL A 48 119.605 13.170 14.995 1.00 0.32 H new ATOM 0 HG22 VAL A 48 120.001 12.868 13.286 1.00 0.32 H new ATOM 0 HG23 VAL A 48 118.407 13.526 13.727 1.00 0.32 H new ATOM 753 N THR A 49 118.024 8.602 12.183 1.00 0.28 N ATOM 754 CA THR A 49 117.368 7.255 12.048 1.00 0.29 C ATOM 755 C THR A 49 117.171 6.574 13.406 1.00 0.32 C ATOM 756 O THR A 49 116.302 5.739 13.563 1.00 0.33 O ATOM 757 CB THR A 49 118.326 6.430 11.184 1.00 0.29 C ATOM 758 OG1 THR A 49 119.631 6.486 11.741 1.00 0.32 O ATOM 759 CG2 THR A 49 118.348 6.997 9.763 1.00 0.28 C ATOM 0 H THR A 49 118.911 8.698 11.688 1.00 0.28 H new ATOM 0 HA THR A 49 116.375 7.349 11.609 1.00 0.29 H new ATOM 0 HB THR A 49 117.990 5.394 11.154 1.00 0.29 H new ATOM 0 HG1 THR A 49 120.111 7.257 11.373 1.00 0.32 H new ATOM 0 HG21 THR A 49 119.030 6.410 9.148 1.00 0.28 H new ATOM 0 HG22 THR A 49 117.345 6.952 9.338 1.00 0.28 H new ATOM 0 HG23 THR A 49 118.685 8.033 9.790 1.00 0.28 H new ATOM 767 N LYS A 50 117.970 6.920 14.383 1.00 0.33 N ATOM 768 CA LYS A 50 117.884 6.238 15.719 1.00 0.36 C ATOM 769 C LYS A 50 116.468 6.348 16.301 1.00 0.36 C ATOM 770 O LYS A 50 116.059 5.522 17.098 1.00 0.39 O ATOM 771 CB LYS A 50 118.896 6.965 16.615 1.00 0.39 C ATOM 772 CG LYS A 50 119.024 6.240 17.959 1.00 1.29 C ATOM 773 CD LYS A 50 119.745 7.148 18.959 1.00 1.79 C ATOM 774 CE LYS A 50 119.996 6.378 20.258 1.00 2.80 C ATOM 775 NZ LYS A 50 120.856 7.277 21.077 1.00 3.28 N ATOM 0 H LYS A 50 118.682 7.647 14.317 1.00 0.33 H new ATOM 0 HA LYS A 50 118.103 5.173 15.640 1.00 0.36 H new ATOM 0 HB2 LYS A 50 119.867 7.006 16.121 1.00 0.39 H new ATOM 0 HB3 LYS A 50 118.577 7.994 16.777 1.00 0.39 H new ATOM 0 HG2 LYS A 50 118.037 5.975 18.337 1.00 1.29 H new ATOM 0 HG3 LYS A 50 119.577 5.309 17.832 1.00 1.29 H new ATOM 0 HD2 LYS A 50 120.690 7.491 18.539 1.00 1.79 H new ATOM 0 HD3 LYS A 50 119.144 8.035 19.160 1.00 1.79 H new ATOM 0 HE2 LYS A 50 119.061 6.152 20.770 1.00 2.80 H new ATOM 0 HE3 LYS A 50 120.491 5.427 20.064 1.00 2.80 H new ATOM 0 HZ1 LYS A 50 121.072 6.818 21.985 1.00 3.28 H new ATOM 0 HZ2 LYS A 50 121.742 7.469 20.567 1.00 3.28 H new ATOM 0 HZ3 LYS A 50 120.356 8.172 21.251 1.00 3.28 H new ATOM 789 N ASP A 51 115.724 7.355 15.915 1.00 0.34 N ATOM 790 CA ASP A 51 114.308 7.460 16.396 1.00 0.35 C ATOM 791 C ASP A 51 113.356 6.618 15.526 1.00 0.31 C ATOM 792 O ASP A 51 112.153 6.650 15.719 1.00 0.32 O ATOM 793 CB ASP A 51 113.944 8.956 16.334 1.00 0.36 C ATOM 794 CG ASP A 51 114.077 9.506 14.907 1.00 0.33 C ATOM 795 OD1 ASP A 51 113.637 8.843 13.983 1.00 0.34 O ATOM 796 OD2 ASP A 51 114.619 10.590 14.765 1.00 0.54 O ATOM 0 H ASP A 51 116.030 8.103 15.293 1.00 0.34 H new ATOM 0 HA ASP A 51 114.209 7.072 17.410 1.00 0.35 H new ATOM 0 HB2 ASP A 51 112.923 9.098 16.687 1.00 0.36 H new ATOM 0 HB3 ASP A 51 114.594 9.518 17.004 1.00 0.36 H new ATOM 801 N ILE A 52 113.873 5.866 14.573 1.00 0.31 N ATOM 802 CA ILE A 52 112.985 4.963 13.766 1.00 0.29 C ATOM 803 C ILE A 52 112.603 3.731 14.595 1.00 0.25 C ATOM 804 O ILE A 52 113.455 3.037 15.120 1.00 0.30 O ATOM 805 CB ILE A 52 113.810 4.556 12.532 1.00 0.35 C ATOM 806 CG1 ILE A 52 114.136 5.799 11.695 1.00 0.41 C ATOM 807 CG2 ILE A 52 113.008 3.569 11.669 1.00 0.38 C ATOM 808 CD1 ILE A 52 115.134 5.431 10.592 1.00 0.49 C ATOM 0 H ILE A 52 114.862 5.840 14.323 1.00 0.31 H new ATOM 0 HA ILE A 52 112.058 5.456 13.474 1.00 0.29 H new ATOM 0 HB ILE A 52 114.734 4.083 12.866 1.00 0.35 H new ATOM 0 HG12 ILE A 52 113.224 6.202 11.254 1.00 0.41 H new ATOM 0 HG13 ILE A 52 114.554 6.579 12.332 1.00 0.41 H new ATOM 0 HG21 ILE A 52 113.598 3.285 10.797 1.00 0.38 H new ATOM 0 HG22 ILE A 52 112.775 2.680 12.255 1.00 0.38 H new ATOM 0 HG23 ILE A 52 112.082 4.041 11.342 1.00 0.38 H new ATOM 0 HD11 ILE A 52 115.364 6.316 9.999 1.00 0.49 H new ATOM 0 HD12 ILE A 52 116.050 5.049 11.043 1.00 0.49 H new ATOM 0 HD13 ILE A 52 114.699 4.666 9.949 1.00 0.49 H new ATOM 820 N LYS A 53 111.327 3.463 14.710 1.00 0.21 N ATOM 821 CA LYS A 53 110.875 2.176 15.317 1.00 0.20 C ATOM 822 C LYS A 53 110.695 1.117 14.222 1.00 0.21 C ATOM 823 O LYS A 53 110.870 -0.062 14.462 1.00 0.26 O ATOM 824 CB LYS A 53 109.536 2.491 15.990 1.00 0.22 C ATOM 825 CG LYS A 53 109.087 1.291 16.827 1.00 0.26 C ATOM 826 CD LYS A 53 109.929 1.215 18.102 1.00 0.89 C ATOM 827 CE LYS A 53 109.427 0.065 18.978 1.00 1.07 C ATOM 828 NZ LYS A 53 110.494 -0.137 19.997 1.00 1.89 N ATOM 0 H LYS A 53 110.576 4.084 14.408 1.00 0.21 H new ATOM 0 HA LYS A 53 111.597 1.780 16.031 1.00 0.20 H new ATOM 0 HB2 LYS A 53 109.634 3.373 16.623 1.00 0.22 H new ATOM 0 HB3 LYS A 53 108.784 2.723 15.236 1.00 0.22 H new ATOM 0 HG2 LYS A 53 108.031 1.386 17.081 1.00 0.26 H new ATOM 0 HG3 LYS A 53 109.195 0.372 16.252 1.00 0.26 H new ATOM 0 HD2 LYS A 53 110.978 1.062 17.849 1.00 0.89 H new ATOM 0 HD3 LYS A 53 109.867 2.156 18.648 1.00 0.89 H new ATOM 0 HE2 LYS A 53 108.475 0.313 19.447 1.00 1.07 H new ATOM 0 HE3 LYS A 53 109.267 -0.839 18.390 1.00 1.07 H new ATOM 0 HZ1 LYS A 53 110.222 -0.911 20.636 1.00 1.89 H new ATOM 0 HZ2 LYS A 53 111.387 -0.378 19.522 1.00 1.89 H new ATOM 0 HZ3 LYS A 53 110.619 0.737 20.546 1.00 1.89 H new ATOM 842 N ASP A 54 110.351 1.537 13.023 1.00 0.19 N ATOM 843 CA ASP A 54 110.114 0.564 11.906 1.00 0.23 C ATOM 844 C ASP A 54 110.116 1.299 10.560 1.00 0.20 C ATOM 845 O ASP A 54 109.877 2.491 10.497 1.00 0.18 O ATOM 846 CB ASP A 54 108.734 -0.050 12.175 1.00 0.27 C ATOM 847 CG ASP A 54 108.874 -1.305 13.041 1.00 0.34 C ATOM 848 OD1 ASP A 54 109.807 -2.060 12.813 1.00 0.86 O ATOM 849 OD2 ASP A 54 108.046 -1.492 13.916 1.00 0.79 O ATOM 0 H ASP A 54 110.224 2.517 12.771 1.00 0.19 H new ATOM 0 HA ASP A 54 110.891 -0.199 11.862 1.00 0.23 H new ATOM 0 HB2 ASP A 54 108.096 0.677 12.676 1.00 0.27 H new ATOM 0 HB3 ASP A 54 108.250 -0.302 11.232 1.00 0.27 H new ATOM 854 N LEU A 55 110.385 0.590 9.487 1.00 0.22 N ATOM 855 CA LEU A 55 110.436 1.240 8.139 1.00 0.21 C ATOM 856 C LEU A 55 109.643 0.420 7.115 1.00 0.22 C ATOM 857 O LEU A 55 109.529 -0.786 7.227 1.00 0.25 O ATOM 858 CB LEU A 55 111.919 1.261 7.761 1.00 0.26 C ATOM 859 CG LEU A 55 112.683 2.199 8.698 1.00 0.28 C ATOM 860 CD1 LEU A 55 114.186 1.988 8.514 1.00 0.57 C ATOM 861 CD2 LEU A 55 112.331 3.649 8.363 1.00 0.59 C ATOM 0 H LEU A 55 110.572 -0.413 9.488 1.00 0.22 H new ATOM 0 HA LEU A 55 109.999 2.239 8.154 1.00 0.21 H new ATOM 0 HB2 LEU A 55 112.333 0.255 7.823 1.00 0.26 H new ATOM 0 HB3 LEU A 55 112.035 1.591 6.729 1.00 0.26 H new ATOM 0 HG LEU A 55 112.408 1.985 9.731 1.00 0.28 H new ATOM 0 HD11 LEU A 55 114.731 2.656 9.181 1.00 0.57 H new ATOM 0 HD12 LEU A 55 114.440 0.954 8.748 1.00 0.57 H new ATOM 0 HD13 LEU A 55 114.460 2.204 7.481 1.00 0.57 H new ATOM 0 HD21 LEU A 55 112.874 4.319 9.030 1.00 0.59 H new ATOM 0 HD22 LEU A 55 112.608 3.861 7.330 1.00 0.59 H new ATOM 0 HD23 LEU A 55 111.259 3.802 8.490 1.00 0.59 H new ATOM 873 N ARG A 56 109.098 1.075 6.117 1.00 0.22 N ATOM 874 CA ARG A 56 108.395 0.343 5.017 1.00 0.24 C ATOM 875 C ARG A 56 108.453 1.163 3.721 1.00 0.24 C ATOM 876 O ARG A 56 108.356 2.375 3.748 1.00 0.24 O ATOM 877 CB ARG A 56 106.945 0.184 5.499 1.00 0.26 C ATOM 878 CG ARG A 56 106.283 1.561 5.655 1.00 0.27 C ATOM 879 CD ARG A 56 104.870 1.400 6.218 1.00 0.44 C ATOM 880 NE ARG A 56 105.051 0.823 7.588 1.00 0.77 N ATOM 881 CZ ARG A 56 105.459 1.564 8.602 1.00 1.18 C ATOM 882 NH1 ARG A 56 105.738 2.839 8.455 1.00 1.93 N ATOM 883 NH2 ARG A 56 105.592 1.015 9.779 1.00 1.32 N ATOM 0 H ARG A 56 109.110 2.090 6.017 1.00 0.22 H new ATOM 0 HA ARG A 56 108.853 -0.623 4.803 1.00 0.24 H new ATOM 0 HB2 ARG A 56 106.382 -0.420 4.787 1.00 0.26 H new ATOM 0 HB3 ARG A 56 106.927 -0.346 6.451 1.00 0.26 H new ATOM 0 HG2 ARG A 56 106.879 2.187 6.319 1.00 0.27 H new ATOM 0 HG3 ARG A 56 106.244 2.066 4.690 1.00 0.27 H new ATOM 0 HD2 ARG A 56 104.353 2.358 6.261 1.00 0.44 H new ATOM 0 HD3 ARG A 56 104.270 0.741 5.590 1.00 0.44 H new ATOM 0 HE ARG A 56 104.854 -0.166 7.742 1.00 0.77 H new ATOM 0 HH11 ARG A 56 105.641 3.280 7.540 1.00 1.93 H new ATOM 0 HH12 ARG A 56 106.051 3.388 9.255 1.00 1.93 H new ATOM 0 HH21 ARG A 56 105.382 0.025 9.907 1.00 1.32 H new ATOM 0 HH22 ARG A 56 105.906 1.576 10.571 1.00 1.32 H new ATOM 897 N ILE A 57 108.612 0.515 2.596 1.00 0.25 N ATOM 898 CA ILE A 57 108.567 1.250 1.292 1.00 0.25 C ATOM 899 C ILE A 57 107.116 1.367 0.802 1.00 0.29 C ATOM 900 O ILE A 57 106.373 0.402 0.811 1.00 0.32 O ATOM 901 CB ILE A 57 109.401 0.420 0.305 1.00 0.27 C ATOM 902 CG1 ILE A 57 110.823 0.218 0.852 1.00 0.27 C ATOM 903 CG2 ILE A 57 109.484 1.171 -1.029 1.00 0.29 C ATOM 904 CD1 ILE A 57 111.558 -0.821 0.002 1.00 0.31 C ATOM 0 H ILE A 57 108.771 -0.490 2.522 1.00 0.25 H new ATOM 0 HA ILE A 57 108.961 2.262 1.388 1.00 0.25 H new ATOM 0 HB ILE A 57 108.929 -0.553 0.166 1.00 0.27 H new ATOM 0 HG12 ILE A 57 111.366 1.163 0.839 1.00 0.27 H new ATOM 0 HG13 ILE A 57 110.781 -0.111 1.890 1.00 0.27 H new ATOM 0 HG21 ILE A 57 110.074 0.590 -1.737 1.00 0.29 H new ATOM 0 HG22 ILE A 57 108.480 1.317 -1.427 1.00 0.29 H new ATOM 0 HG23 ILE A 57 109.957 2.141 -0.872 1.00 0.29 H new ATOM 0 HD11 ILE A 57 112.566 -0.963 0.392 1.00 0.31 H new ATOM 0 HD12 ILE A 57 111.019 -1.768 0.038 1.00 0.31 H new ATOM 0 HD13 ILE A 57 111.613 -0.474 -1.030 1.00 0.31 H new ATOM 916 N LEU A 58 106.713 2.542 0.379 1.00 0.29 N ATOM 917 CA LEU A 58 105.307 2.731 -0.104 1.00 0.35 C ATOM 918 C LEU A 58 105.194 2.303 -1.576 1.00 0.38 C ATOM 919 O LEU A 58 106.194 2.205 -2.261 1.00 0.48 O ATOM 920 CB LEU A 58 105.026 4.229 0.036 1.00 0.35 C ATOM 921 CG LEU A 58 105.012 4.614 1.516 1.00 0.35 C ATOM 922 CD1 LEU A 58 105.122 6.135 1.647 1.00 0.37 C ATOM 923 CD2 LEU A 58 103.704 4.140 2.153 1.00 0.38 C ATOM 0 H LEU A 58 107.296 3.378 0.347 1.00 0.29 H new ATOM 0 HA LEU A 58 104.596 2.131 0.464 1.00 0.35 H new ATOM 0 HB2 LEU A 58 105.788 4.803 -0.492 1.00 0.35 H new ATOM 0 HB3 LEU A 58 104.068 4.474 -0.423 1.00 0.35 H new ATOM 0 HG LEU A 58 105.854 4.144 2.023 1.00 0.35 H new ATOM 0 HD11 LEU A 58 105.112 6.411 2.701 1.00 0.37 H new ATOM 0 HD12 LEU A 58 106.053 6.473 1.192 1.00 0.37 H new ATOM 0 HD13 LEU A 58 104.279 6.606 1.141 1.00 0.37 H new ATOM 0 HD21 LEU A 58 103.693 4.414 3.208 1.00 0.38 H new ATOM 0 HD22 LEU A 58 102.861 4.611 1.647 1.00 0.38 H new ATOM 0 HD23 LEU A 58 103.625 3.057 2.058 1.00 0.38 H new ATOM 1736 N SER B 257 111.892 -4.862 2.664 1.00 0.55 N ATOM 1737 CA SER B 257 111.675 -3.731 3.630 1.00 0.51 C ATOM 1738 C SER B 257 112.291 -4.065 4.993 1.00 0.40 C ATOM 1739 O SER B 257 112.802 -3.201 5.684 1.00 0.37 O ATOM 1740 CB SER B 257 110.155 -3.602 3.761 1.00 0.59 C ATOM 1741 OG SER B 257 109.596 -3.331 2.483 1.00 1.20 O ATOM 0 HA SER B 257 112.140 -2.808 3.284 1.00 0.51 H new ATOM 0 HB2 SER B 257 109.734 -4.522 4.168 1.00 0.59 H new ATOM 0 HB3 SER B 257 109.905 -2.802 4.457 1.00 0.59 H new ATOM 0 HG SER B 257 110.106 -3.807 1.795 1.00 1.20 H new ATOM 1747 N SER B 258 112.241 -5.317 5.373 1.00 0.36 N ATOM 1748 CA SER B 258 112.816 -5.735 6.692 1.00 0.29 C ATOM 1749 C SER B 258 114.343 -5.624 6.665 1.00 0.26 C ATOM 1750 O SER B 258 114.967 -5.340 7.671 1.00 0.25 O ATOM 1751 CB SER B 258 112.389 -7.193 6.879 1.00 0.32 C ATOM 1752 OG SER B 258 110.974 -7.285 6.776 1.00 1.30 O ATOM 0 H SER B 258 111.826 -6.071 4.826 1.00 0.36 H new ATOM 0 HA SER B 258 112.464 -5.103 7.508 1.00 0.29 H new ATOM 0 HB2 SER B 258 112.862 -7.822 6.125 1.00 0.32 H new ATOM 0 HB3 SER B 258 112.719 -7.559 7.851 1.00 0.32 H new ATOM 0 HG SER B 258 110.697 -8.218 6.894 1.00 1.30 H new ATOM 1758 N GLN B 259 114.948 -5.847 5.521 1.00 0.31 N ATOM 1759 CA GLN B 259 116.444 -5.777 5.425 1.00 0.34 C ATOM 1760 C GLN B 259 116.935 -4.357 5.732 1.00 0.32 C ATOM 1761 O GLN B 259 117.971 -4.173 6.345 1.00 0.34 O ATOM 1762 CB GLN B 259 116.782 -6.154 3.979 1.00 0.46 C ATOM 1763 CG GLN B 259 116.401 -7.616 3.729 1.00 1.18 C ATOM 1764 CD GLN B 259 116.697 -7.981 2.271 1.00 1.45 C ATOM 1765 OE1 GLN B 259 116.530 -7.171 1.382 1.00 1.64 O ATOM 1766 NE2 GLN B 259 117.134 -9.179 1.988 1.00 2.24 N ATOM 0 H GLN B 259 114.471 -6.075 4.649 1.00 0.31 H new ATOM 0 HA GLN B 259 116.924 -6.444 6.141 1.00 0.34 H new ATOM 0 HB2 GLN B 259 116.245 -5.504 3.288 1.00 0.46 H new ATOM 0 HB3 GLN B 259 117.846 -6.008 3.793 1.00 0.46 H new ATOM 0 HG2 GLN B 259 116.961 -8.268 4.399 1.00 1.18 H new ATOM 0 HG3 GLN B 259 115.344 -7.769 3.946 1.00 1.18 H new ATOM 0 HE21 GLN B 259 117.275 -9.860 2.734 1.00 2.24 H new ATOM 0 HE22 GLN B 259 117.335 -9.433 1.021 1.00 2.24 H new ATOM 1775 N LEU B 260 116.198 -3.358 5.309 1.00 0.32 N ATOM 1776 CA LEU B 260 116.611 -1.943 5.587 1.00 0.34 C ATOM 1777 C LEU B 260 116.502 -1.645 7.084 1.00 0.32 C ATOM 1778 O LEU B 260 117.380 -1.037 7.667 1.00 0.36 O ATOM 1779 CB LEU B 260 115.638 -1.066 4.793 1.00 0.38 C ATOM 1780 CG LEU B 260 115.852 -1.285 3.294 1.00 0.44 C ATOM 1781 CD1 LEU B 260 114.704 -0.641 2.515 1.00 0.49 C ATOM 1782 CD2 LEU B 260 117.176 -0.644 2.869 1.00 0.49 C ATOM 0 H LEU B 260 115.329 -3.459 4.784 1.00 0.32 H new ATOM 0 HA LEU B 260 117.645 -1.758 5.298 1.00 0.34 H new ATOM 0 HB2 LEU B 260 114.610 -1.310 5.063 1.00 0.38 H new ATOM 0 HB3 LEU B 260 115.793 -0.016 5.043 1.00 0.38 H new ATOM 0 HG LEU B 260 115.880 -2.354 3.084 1.00 0.44 H new ATOM 0 HD11 LEU B 260 114.856 -0.797 1.447 1.00 0.49 H new ATOM 0 HD12 LEU B 260 113.760 -1.095 2.817 1.00 0.49 H new ATOM 0 HD13 LEU B 260 114.676 0.428 2.725 1.00 0.49 H new ATOM 0 HD21 LEU B 260 117.329 -0.800 1.801 1.00 0.49 H new ATOM 0 HD22 LEU B 260 117.147 0.425 3.079 1.00 0.49 H new ATOM 0 HD23 LEU B 260 117.996 -1.101 3.424 1.00 0.49 H new ATOM 1794 N LEU B 261 115.428 -2.068 7.705 1.00 0.30 N ATOM 1795 CA LEU B 261 115.293 -1.891 9.186 1.00 0.31 C ATOM 1796 C LEU B 261 116.296 -2.795 9.909 1.00 0.33 C ATOM 1797 O LEU B 261 116.834 -2.439 10.942 1.00 0.39 O ATOM 1798 CB LEU B 261 113.856 -2.303 9.520 1.00 0.30 C ATOM 1799 CG LEU B 261 113.531 -1.915 10.965 1.00 0.34 C ATOM 1800 CD1 LEU B 261 113.407 -0.394 11.073 1.00 0.37 C ATOM 1801 CD2 LEU B 261 112.206 -2.561 11.380 1.00 0.34 C ATOM 0 H LEU B 261 114.639 -2.528 7.251 1.00 0.30 H new ATOM 0 HA LEU B 261 115.495 -0.867 9.499 1.00 0.31 H new ATOM 0 HB2 LEU B 261 113.160 -1.816 8.837 1.00 0.30 H new ATOM 0 HB3 LEU B 261 113.735 -3.378 9.386 1.00 0.30 H new ATOM 0 HG LEU B 261 114.330 -2.262 11.620 1.00 0.34 H new ATOM 0 HD11 LEU B 261 113.176 -0.120 12.102 1.00 0.37 H new ATOM 0 HD12 LEU B 261 114.348 0.070 10.777 1.00 0.37 H new ATOM 0 HD13 LEU B 261 112.609 -0.047 10.417 1.00 0.37 H new ATOM 0 HD21 LEU B 261 111.973 -2.286 12.409 1.00 0.34 H new ATOM 0 HD22 LEU B 261 111.410 -2.213 10.722 1.00 0.34 H new ATOM 0 HD23 LEU B 261 112.291 -3.645 11.305 1.00 0.34 H new ATOM 1813 N SER B 262 116.549 -3.964 9.366 1.00 0.32 N ATOM 1814 CA SER B 262 117.549 -4.895 9.984 1.00 0.38 C ATOM 1815 C SER B 262 118.947 -4.265 9.980 1.00 0.41 C ATOM 1816 O SER B 262 119.707 -4.422 10.918 1.00 0.49 O ATOM 1817 CB SER B 262 117.532 -6.149 9.107 1.00 0.39 C ATOM 1818 OG SER B 262 118.332 -7.156 9.713 1.00 1.21 O ATOM 0 H SER B 262 116.104 -4.314 8.518 1.00 0.32 H new ATOM 0 HA SER B 262 117.303 -5.118 11.022 1.00 0.38 H new ATOM 0 HB2 SER B 262 116.510 -6.506 8.983 1.00 0.39 H new ATOM 0 HB3 SER B 262 117.912 -5.916 8.112 1.00 0.39 H new ATOM 0 HG SER B 262 118.322 -7.961 9.155 1.00 1.21 H new ATOM 1824 N LEU B 263 119.287 -3.554 8.928 1.00 0.38 N ATOM 1825 CA LEU B 263 120.647 -2.923 8.849 1.00 0.45 C ATOM 1826 C LEU B 263 120.793 -1.851 9.932 1.00 0.54 C ATOM 1827 O LEU B 263 121.788 -1.796 10.632 1.00 0.64 O ATOM 1828 CB LEU B 263 120.721 -2.286 7.458 1.00 0.44 C ATOM 1829 CG LEU B 263 120.875 -3.380 6.400 1.00 0.40 C ATOM 1830 CD1 LEU B 263 120.456 -2.833 5.033 1.00 0.41 C ATOM 1831 CD2 LEU B 263 122.338 -3.830 6.341 1.00 0.43 C ATOM 0 H LEU B 263 118.684 -3.384 8.123 1.00 0.38 H new ATOM 0 HA LEU B 263 121.444 -3.650 9.004 1.00 0.45 H new ATOM 0 HB2 LEU B 263 119.820 -1.704 7.265 1.00 0.44 H new ATOM 0 HB3 LEU B 263 121.563 -1.596 7.407 1.00 0.44 H new ATOM 0 HG LEU B 263 120.242 -4.228 6.661 1.00 0.40 H new ATOM 0 HD11 LEU B 263 120.566 -3.613 4.280 1.00 0.41 H new ATOM 0 HD12 LEU B 263 119.415 -2.512 5.073 1.00 0.41 H new ATOM 0 HD13 LEU B 263 121.088 -1.984 4.771 1.00 0.41 H new ATOM 0 HD21 LEU B 263 122.449 -4.610 5.587 1.00 0.43 H new ATOM 0 HD22 LEU B 263 122.970 -2.981 6.080 1.00 0.43 H new ATOM 0 HD23 LEU B 263 122.638 -4.220 7.313 1.00 0.43 H new