USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 171 hydrogens (2 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 SER N :NH3+ -172:sc= -0.0764 (180deg=-0.219) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -67:sc= 1.11 USER MOD Single : A 5 SER OG : rot 180:sc= -0.125 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0863 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 89:sc=0.000699 USER MOD Single : A 17 GLN : amide:sc= -0.451 K(o=-0.45,f=-3.5!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -15.456 -1.674 -1.923 1.00 0.00 N ATOM 2 CA SER A 1 -15.344 -1.150 -0.532 1.00 0.00 C ATOM 3 C SER A 1 -14.837 -2.249 0.407 1.00 0.00 C ATOM 4 O SER A 1 -14.322 -1.977 1.474 1.00 0.00 O ATOM 5 CB SER A 1 -16.765 -0.732 -0.151 1.00 0.00 C ATOM 6 OG SER A 1 -16.783 -0.317 1.208 1.00 0.00 O ATOM 0 H1 SER A 1 -15.669 -0.891 -2.573 1.00 0.00 H new ATOM 0 H2 SER A 1 -14.558 -2.119 -2.200 1.00 0.00 H new ATOM 0 H3 SER A 1 -16.220 -2.378 -1.968 1.00 0.00 H new ATOM 0 HA SER A 1 -14.642 -0.320 -0.458 1.00 0.00 H new ATOM 0 HB2 SER A 1 -17.103 0.079 -0.796 1.00 0.00 H new ATOM 0 HB3 SER A 1 -17.453 -1.564 -0.298 1.00 0.00 H new ATOM 0 HG SER A 1 -17.692 -0.047 1.456 1.00 0.00 H new ATOM 14 N GLY A 2 -14.981 -3.486 0.019 1.00 0.00 N ATOM 15 CA GLY A 2 -14.506 -4.599 0.890 1.00 0.00 C ATOM 16 C GLY A 2 -12.979 -4.664 0.850 1.00 0.00 C ATOM 17 O GLY A 2 -12.398 -5.367 0.048 1.00 0.00 O ATOM 0 H GLY A 2 -15.406 -3.775 -0.862 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -14.847 -4.444 1.914 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -14.930 -5.545 0.552 1.00 0.00 H new ATOM 21 N SER A 3 -12.322 -3.936 1.712 1.00 0.00 N ATOM 22 CA SER A 3 -10.831 -3.958 1.723 1.00 0.00 C ATOM 23 C SER A 3 -10.286 -3.540 0.355 1.00 0.00 C ATOM 24 O SER A 3 -10.166 -4.345 -0.548 1.00 0.00 O ATOM 25 CB SER A 3 -10.458 -5.407 2.030 1.00 0.00 C ATOM 26 OG SER A 3 -9.328 -5.776 1.250 1.00 0.00 O ATOM 0 H SER A 3 -12.753 -3.328 2.408 1.00 0.00 H new ATOM 0 HA SER A 3 -10.413 -3.267 2.455 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.235 -5.520 3.091 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.298 -6.066 1.809 1.00 0.00 H new ATOM 0 HG SER A 3 -9.578 -5.801 0.303 1.00 0.00 H new ATOM 32 N LEU A 4 -9.955 -2.288 0.194 1.00 0.00 N ATOM 33 CA LEU A 4 -9.417 -1.821 -1.116 1.00 0.00 C ATOM 34 C LEU A 4 -8.465 -0.641 -0.907 1.00 0.00 C ATOM 35 O LEU A 4 -7.270 -0.754 -1.097 1.00 0.00 O ATOM 36 CB LEU A 4 -10.646 -1.383 -1.914 1.00 0.00 C ATOM 37 CG LEU A 4 -10.427 -1.686 -3.397 1.00 0.00 C ATOM 38 CD1 LEU A 4 -11.705 -2.281 -3.991 1.00 0.00 C ATOM 39 CD2 LEU A 4 -10.078 -0.392 -4.135 1.00 0.00 C ATOM 0 H LEU A 4 -10.034 -1.568 0.912 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.851 -2.598 -1.631 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.532 -1.905 -1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.824 -0.317 -1.772 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.610 -2.399 -3.505 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.549 -2.497 -5.048 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.956 -3.203 -3.466 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.522 -1.568 -3.883 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.922 -0.607 -5.192 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.896 0.321 -4.027 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.168 0.033 -3.713 1.00 0.00 H new ATOM 51 N SER A 5 -8.983 0.491 -0.516 1.00 0.00 N ATOM 52 CA SER A 5 -8.106 1.676 -0.295 1.00 0.00 C ATOM 53 C SER A 5 -7.088 1.383 0.811 1.00 0.00 C ATOM 54 O SER A 5 -5.918 1.183 0.554 1.00 0.00 O ATOM 55 CB SER A 5 -9.054 2.796 0.133 1.00 0.00 C ATOM 56 OG SER A 5 -8.349 3.723 0.948 1.00 0.00 O ATOM 0 H SER A 5 -9.976 0.647 -0.340 1.00 0.00 H new ATOM 0 HA SER A 5 -7.538 1.941 -1.187 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.459 3.300 -0.744 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.900 2.382 0.682 1.00 0.00 H new ATOM 0 HG SER A 5 -8.954 4.443 1.223 1.00 0.00 H new ATOM 62 N THR A 6 -7.526 1.354 2.040 1.00 0.00 N ATOM 63 CA THR A 6 -6.582 1.074 3.161 1.00 0.00 C ATOM 64 C THR A 6 -5.639 -0.070 2.784 1.00 0.00 C ATOM 65 O THR A 6 -4.453 -0.024 3.049 1.00 0.00 O ATOM 66 CB THR A 6 -7.474 0.669 4.336 1.00 0.00 C ATOM 67 OG1 THR A 6 -8.247 -0.466 3.973 1.00 0.00 O ATOM 68 CG2 THR A 6 -8.403 1.828 4.697 1.00 0.00 C ATOM 0 H THR A 6 -8.495 1.512 2.317 1.00 0.00 H new ATOM 0 HA THR A 6 -5.957 1.934 3.401 1.00 0.00 H new ATOM 0 HB THR A 6 -6.852 0.424 5.197 1.00 0.00 H new ATOM 0 HG1 THR A 6 -8.818 -0.727 4.726 1.00 0.00 H new ATOM 0 HG21 THR A 6 -9.038 1.538 5.534 1.00 0.00 H new ATOM 0 HG22 THR A 6 -7.808 2.698 4.977 1.00 0.00 H new ATOM 0 HG23 THR A 6 -9.026 2.076 3.838 1.00 0.00 H new ATOM 76 N PHE A 7 -6.154 -1.099 2.167 1.00 0.00 N ATOM 77 CA PHE A 7 -5.285 -2.245 1.774 1.00 0.00 C ATOM 78 C PHE A 7 -4.181 -1.770 0.826 1.00 0.00 C ATOM 79 O PHE A 7 -3.006 -1.904 1.109 1.00 0.00 O ATOM 80 CB PHE A 7 -6.219 -3.223 1.061 1.00 0.00 C ATOM 81 CG PHE A 7 -5.591 -4.596 1.040 1.00 0.00 C ATOM 82 CD1 PHE A 7 -5.507 -5.345 2.220 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.092 -5.120 -0.159 1.00 0.00 C ATOM 84 CE1 PHE A 7 -4.924 -6.618 2.200 1.00 0.00 C ATOM 85 CE2 PHE A 7 -4.508 -6.392 -0.178 1.00 0.00 C ATOM 86 CZ PHE A 7 -4.425 -7.141 1.002 1.00 0.00 C ATOM 0 H PHE A 7 -7.138 -1.196 1.918 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.792 -2.703 2.631 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.182 -3.260 1.571 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.410 -2.883 0.043 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.892 -4.941 3.145 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.158 -4.543 -1.069 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.859 -7.196 3.110 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.122 -6.795 -1.102 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.976 -8.123 0.988 1.00 0.00 H new ATOM 96 N PHE A 8 -4.547 -1.216 -0.297 1.00 0.00 N ATOM 97 CA PHE A 8 -3.517 -0.733 -1.261 1.00 0.00 C ATOM 98 C PHE A 8 -2.572 0.256 -0.574 1.00 0.00 C ATOM 99 O PHE A 8 -1.368 0.170 -0.701 1.00 0.00 O ATOM 100 CB PHE A 8 -4.308 -0.037 -2.370 1.00 0.00 C ATOM 101 CG PHE A 8 -3.475 0.012 -3.628 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.283 0.747 -3.649 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.893 -0.676 -4.773 1.00 0.00 C ATOM 104 CE1 PHE A 8 -1.510 0.794 -4.816 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.120 -0.631 -5.939 1.00 0.00 C ATOM 106 CZ PHE A 8 -1.928 0.105 -5.961 1.00 0.00 C ATOM 0 H PHE A 8 -5.514 -1.077 -0.589 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.900 -1.544 -1.648 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.239 -0.572 -2.558 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.578 0.973 -2.060 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.960 1.277 -2.765 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.813 -1.242 -4.757 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.591 1.362 -4.833 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.442 -1.164 -6.822 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.332 0.141 -6.861 1.00 0.00 H new ATOM 116 N ARG A 9 -3.111 1.197 0.153 1.00 0.00 N ATOM 117 CA ARG A 9 -2.242 2.192 0.847 1.00 0.00 C ATOM 118 C ARG A 9 -1.237 1.474 1.754 1.00 0.00 C ATOM 119 O ARG A 9 -0.046 1.704 1.680 1.00 0.00 O ATOM 120 CB ARG A 9 -3.202 3.042 1.680 1.00 0.00 C ATOM 121 CG ARG A 9 -2.689 4.482 1.737 1.00 0.00 C ATOM 122 CD ARG A 9 -3.154 5.139 3.039 1.00 0.00 C ATOM 123 NE ARG A 9 -2.621 6.528 2.980 1.00 0.00 N ATOM 124 CZ ARG A 9 -2.882 7.284 1.949 1.00 0.00 C ATOM 125 NH1 ARG A 9 -4.024 7.171 1.329 1.00 0.00 N ATOM 126 NH2 ARG A 9 -1.999 8.153 1.537 1.00 0.00 N ATOM 0 H ARG A 9 -4.113 1.320 0.297 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.664 2.796 0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.200 3.017 1.242 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.285 2.634 2.687 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.601 4.494 1.680 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.059 5.045 0.881 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.241 5.136 3.116 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.771 4.606 3.909 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.052 6.889 3.746 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.714 6.491 1.650 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.227 7.762 0.523 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.105 8.241 2.021 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.203 8.744 0.731 1.00 0.00 H new ATOM 140 N LEU A 10 -1.708 0.608 2.609 1.00 0.00 N ATOM 141 CA LEU A 10 -0.779 -0.123 3.518 1.00 0.00 C ATOM 142 C LEU A 10 0.246 -0.915 2.702 1.00 0.00 C ATOM 143 O LEU A 10 1.433 -0.856 2.954 1.00 0.00 O ATOM 144 CB LEU A 10 -1.674 -1.068 4.321 1.00 0.00 C ATOM 145 CG LEU A 10 -1.290 -1.002 5.800 1.00 0.00 C ATOM 146 CD1 LEU A 10 -2.465 -1.480 6.655 1.00 0.00 C ATOM 147 CD2 LEU A 10 -0.079 -1.903 6.052 1.00 0.00 C ATOM 0 H LEU A 10 -2.695 0.375 2.718 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.216 0.551 4.163 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.720 -0.791 4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.567 -2.088 3.952 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.042 0.026 6.065 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.191 -1.433 7.709 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.329 -0.840 6.476 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.713 -2.508 6.390 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.196 -1.857 7.106 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.328 -2.930 5.787 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.759 -1.564 5.443 1.00 0.00 H new ATOM 159 N PHE A 11 -0.203 -1.657 1.727 1.00 0.00 N ATOM 160 CA PHE A 11 0.746 -2.451 0.896 1.00 0.00 C ATOM 161 C PHE A 11 1.811 -1.536 0.287 1.00 0.00 C ATOM 162 O PHE A 11 2.991 -1.817 0.341 1.00 0.00 O ATOM 163 CB PHE A 11 -0.115 -3.077 -0.201 1.00 0.00 C ATOM 164 CG PHE A 11 0.765 -3.853 -1.151 1.00 0.00 C ATOM 165 CD1 PHE A 11 1.603 -4.862 -0.664 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.744 -3.562 -2.521 1.00 0.00 C ATOM 167 CE1 PHE A 11 2.420 -5.582 -1.545 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.560 -4.281 -3.402 1.00 0.00 C ATOM 169 CZ PHE A 11 2.398 -5.291 -2.914 1.00 0.00 C ATOM 0 H PHE A 11 -1.186 -1.748 1.470 1.00 0.00 H new ATOM 0 HA PHE A 11 1.273 -3.205 1.480 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.862 -3.737 0.240 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.655 -2.300 -0.742 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.620 -5.086 0.392 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.098 -2.783 -2.898 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.066 -6.361 -1.168 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.543 -4.057 -4.458 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.028 -5.846 -3.594 1.00 0.00 H new ATOM 179 N ASN A 12 1.402 -0.440 -0.294 1.00 0.00 N ATOM 180 CA ASN A 12 2.391 0.493 -0.906 1.00 0.00 C ATOM 181 C ASN A 12 3.322 1.058 0.171 1.00 0.00 C ATOM 182 O ASN A 12 4.528 0.931 0.092 1.00 0.00 O ATOM 183 CB ASN A 12 1.551 1.609 -1.528 1.00 0.00 C ATOM 184 CG ASN A 12 2.467 2.591 -2.259 1.00 0.00 C ATOM 185 OD1 ASN A 12 3.319 2.189 -3.028 1.00 0.00 O ATOM 186 ND2 ASN A 12 2.329 3.871 -2.053 1.00 0.00 N ATOM 0 H ASN A 12 0.427 -0.151 -0.371 1.00 0.00 H new ATOM 0 HA ASN A 12 3.023 -0.001 -1.644 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.824 1.187 -2.222 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.987 2.129 -0.753 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.935 4.534 -2.537 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.615 4.210 -1.408 1.00 0.00 H new ATOM 193 N ARG A 13 2.772 1.682 1.176 1.00 0.00 N ATOM 194 CA ARG A 13 3.625 2.253 2.256 1.00 0.00 C ATOM 195 C ARG A 13 4.620 1.203 2.758 1.00 0.00 C ATOM 196 O ARG A 13 5.795 1.469 2.911 1.00 0.00 O ATOM 197 CB ARG A 13 2.650 2.642 3.368 1.00 0.00 C ATOM 198 CG ARG A 13 2.511 4.165 3.416 1.00 0.00 C ATOM 199 CD ARG A 13 3.626 4.753 4.283 1.00 0.00 C ATOM 200 NE ARG A 13 3.741 6.173 3.848 1.00 0.00 N ATOM 201 CZ ARG A 13 4.898 6.777 3.891 1.00 0.00 C ATOM 202 NH1 ARG A 13 5.654 6.663 4.949 1.00 0.00 N ATOM 203 NH2 ARG A 13 5.299 7.493 2.877 1.00 0.00 N ATOM 0 H ARG A 13 1.769 1.821 1.296 1.00 0.00 H new ATOM 0 HA ARG A 13 4.211 3.105 1.911 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.677 2.183 3.190 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.008 2.269 4.327 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.564 4.577 2.408 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.537 4.439 3.822 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.381 4.683 5.343 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.564 4.218 4.137 1.00 0.00 H new ATOM 0 HE ARG A 13 2.916 6.673 3.517 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.341 6.102 5.742 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.558 7.135 4.983 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.709 7.581 2.050 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.203 7.965 2.911 1.00 0.00 H new ATOM 217 N SER A 14 4.157 0.009 3.013 1.00 0.00 N ATOM 218 CA SER A 14 5.076 -1.058 3.502 1.00 0.00 C ATOM 219 C SER A 14 6.130 -1.378 2.439 1.00 0.00 C ATOM 220 O SER A 14 7.315 -1.396 2.711 1.00 0.00 O ATOM 221 CB SER A 14 4.180 -2.270 3.750 1.00 0.00 C ATOM 222 OG SER A 14 4.746 -3.070 4.781 1.00 0.00 O ATOM 0 H SER A 14 3.183 -0.273 2.904 1.00 0.00 H new ATOM 0 HA SER A 14 5.614 -0.758 4.401 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.179 -1.945 4.034 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.078 -2.854 2.835 1.00 0.00 H new ATOM 0 HG SER A 14 4.172 -3.848 4.944 1.00 0.00 H new ATOM 228 N PHE A 15 5.709 -1.629 1.229 1.00 0.00 N ATOM 229 CA PHE A 15 6.688 -1.947 0.151 1.00 0.00 C ATOM 230 C PHE A 15 7.626 -0.759 -0.080 1.00 0.00 C ATOM 231 O PHE A 15 8.830 -0.911 -0.146 1.00 0.00 O ATOM 232 CB PHE A 15 5.836 -2.206 -1.093 1.00 0.00 C ATOM 233 CG PHE A 15 6.498 -3.258 -1.948 1.00 0.00 C ATOM 234 CD1 PHE A 15 7.892 -3.383 -1.949 1.00 0.00 C ATOM 235 CD2 PHE A 15 5.719 -4.110 -2.739 1.00 0.00 C ATOM 236 CE1 PHE A 15 8.508 -4.360 -2.742 1.00 0.00 C ATOM 237 CE2 PHE A 15 6.333 -5.087 -3.532 1.00 0.00 C ATOM 238 CZ PHE A 15 7.728 -5.211 -3.534 1.00 0.00 C ATOM 0 H PHE A 15 4.731 -1.628 0.941 1.00 0.00 H new ATOM 0 HA PHE A 15 7.315 -2.802 0.402 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.838 -2.535 -0.801 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.714 -1.284 -1.662 1.00 0.00 H new ATOM 0 HD1 PHE A 15 8.493 -2.726 -1.338 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.643 -4.014 -2.738 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.584 -4.457 -2.742 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.731 -5.745 -4.142 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.202 -5.963 -4.147 1.00 0.00 H new ATOM 248 N THR A 16 7.085 0.422 -0.200 1.00 0.00 N ATOM 249 CA THR A 16 7.947 1.617 -0.424 1.00 0.00 C ATOM 250 C THR A 16 8.878 1.831 0.772 1.00 0.00 C ATOM 251 O THR A 16 10.049 2.114 0.617 1.00 0.00 O ATOM 252 CB THR A 16 6.973 2.789 -0.562 1.00 0.00 C ATOM 253 OG1 THR A 16 6.303 2.700 -1.811 1.00 0.00 O ATOM 254 CG2 THR A 16 7.743 4.108 -0.486 1.00 0.00 C ATOM 0 H THR A 16 6.084 0.611 -0.153 1.00 0.00 H new ATOM 0 HA THR A 16 8.581 1.508 -1.304 1.00 0.00 H new ATOM 0 HB THR A 16 6.243 2.752 0.246 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.494 2.157 -1.710 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.048 4.941 -0.585 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.256 4.175 0.473 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.475 4.149 -1.293 1.00 0.00 H new ATOM 262 N GLN A 17 8.366 1.696 1.965 1.00 0.00 N ATOM 263 CA GLN A 17 9.222 1.891 3.170 1.00 0.00 C ATOM 264 C GLN A 17 10.334 0.837 3.205 1.00 0.00 C ATOM 265 O GLN A 17 11.491 1.150 3.401 1.00 0.00 O ATOM 266 CB GLN A 17 8.279 1.714 4.360 1.00 0.00 C ATOM 267 CG GLN A 17 9.095 1.622 5.650 1.00 0.00 C ATOM 268 CD GLN A 17 8.565 2.639 6.664 1.00 0.00 C ATOM 269 OE1 GLN A 17 7.540 3.254 6.446 1.00 0.00 O ATOM 270 NE2 GLN A 17 9.226 2.844 7.770 1.00 0.00 N ATOM 0 H GLN A 17 7.393 1.459 2.157 1.00 0.00 H new ATOM 0 HA GLN A 17 9.708 2.867 3.177 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.585 2.553 4.415 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.680 0.813 4.231 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.031 0.615 6.062 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.147 1.815 5.442 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.086 2.328 7.953 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.882 3.520 8.452 1.00 0.00 H new ATOM 279 N ALA A 18 9.990 -0.407 3.016 1.00 0.00 N ATOM 280 CA ALA A 18 11.027 -1.478 3.039 1.00 0.00 C ATOM 281 C ALA A 18 12.029 -1.269 1.901 1.00 0.00 C ATOM 282 O ALA A 18 13.225 -1.366 2.087 1.00 0.00 O ATOM 283 CB ALA A 18 10.253 -2.782 2.840 1.00 0.00 C ATOM 0 H ALA A 18 9.037 -0.728 2.847 1.00 0.00 H new ATOM 0 HA ALA A 18 11.598 -1.480 3.967 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.948 -3.622 2.845 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.531 -2.904 3.648 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.728 -2.751 1.885 1.00 0.00 H new ATOM 289 N LEU A 19 11.549 -0.979 0.722 1.00 0.00 N ATOM 290 CA LEU A 19 12.475 -0.763 -0.427 1.00 0.00 C ATOM 291 C LEU A 19 13.543 0.269 -0.058 1.00 0.00 C ATOM 292 O LEU A 19 14.707 0.113 -0.374 1.00 0.00 O ATOM 293 CB LEU A 19 11.589 -0.238 -1.557 1.00 0.00 C ATOM 294 CG LEU A 19 12.350 -0.313 -2.881 1.00 0.00 C ATOM 295 CD1 LEU A 19 11.355 -0.441 -4.036 1.00 0.00 C ATOM 296 CD2 LEU A 19 13.180 0.959 -3.063 1.00 0.00 C ATOM 0 H LEU A 19 10.557 -0.882 0.505 1.00 0.00 H new ATOM 0 HA LEU A 19 13.000 -1.675 -0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.673 -0.826 -1.618 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.294 0.791 -1.353 1.00 0.00 H new ATOM 0 HG LEU A 19 13.009 -1.181 -2.872 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.898 -0.494 -4.980 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.762 -1.346 -3.907 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.695 0.427 -4.046 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.723 0.907 -4.007 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.520 1.826 -3.072 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.889 1.051 -2.241 1.00 0.00 H new ATOM 308 N GLY A 20 13.159 1.323 0.607 1.00 0.00 N ATOM 309 CA GLY A 20 14.153 2.363 0.996 1.00 0.00 C ATOM 310 C GLY A 20 14.933 1.894 2.227 1.00 0.00 C ATOM 311 O GLY A 20 15.799 2.587 2.723 1.00 0.00 O ATOM 0 H GLY A 20 12.199 1.509 0.898 1.00 0.00 H new ATOM 0 HA2 GLY A 20 14.838 2.553 0.170 1.00 0.00 H new ATOM 0 HA3 GLY A 20 13.645 3.303 1.211 1.00 0.00 H new ATOM 315 N LYS A 21 14.638 0.721 2.730 1.00 0.00 N ATOM 316 CA LYS A 21 15.370 0.221 3.929 1.00 0.00 C ATOM 317 C LYS A 21 15.972 -1.158 3.645 1.00 0.00 C ATOM 318 O LYS A 21 15.908 -2.048 4.470 1.00 0.00 O ATOM 319 CB LYS A 21 14.313 0.130 5.030 1.00 0.00 C ATOM 320 CG LYS A 21 14.990 0.236 6.397 1.00 0.00 C ATOM 321 CD LYS A 21 14.081 -0.375 7.466 1.00 0.00 C ATOM 322 CE LYS A 21 14.903 -1.300 8.367 1.00 0.00 C ATOM 323 NZ LYS A 21 14.453 -0.986 9.752 1.00 0.00 N ATOM 0 H LYS A 21 13.924 0.092 2.362 1.00 0.00 H new ATOM 0 HA LYS A 21 16.195 0.875 4.211 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.580 0.928 4.912 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.772 -0.813 4.952 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.949 -0.282 6.381 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.196 1.280 6.633 1.00 0.00 H new ATOM 0 HD2 LYS A 21 13.620 0.414 8.061 1.00 0.00 H new ATOM 0 HD3 LYS A 21 13.272 -0.933 6.995 1.00 0.00 H new ATOM 0 HE2 LYS A 21 14.727 -2.348 8.123 1.00 0.00 H new ATOM 0 HE3 LYS A 21 15.971 -1.120 8.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.972 -1.581 10.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 14.639 0.016 9.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.434 -1.174 9.837 1.00 0.00 H new TER 337 LYS A 21 HETATM 338 N NH2 A 22 16.558 -1.375 2.499 1.00 0.00 N