USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 195 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD Set 1.1: A 19 THR OG1 : rot -140:sc= 0.934 USER MOD Set 1.2: A 28 ASN : amide:sc= 0.959 K(o=1.9,f=-0.42) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0115 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 83:sc= 1.26 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 170:sc= -0.16 USER MOD Single : A 33 THR OG1 : rot 69:sc= 0.732 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.651 7.104 5.253 1.00 0.00 N ATOM 2 CA GLY A 1 -6.304 7.542 5.441 1.00 0.00 C ATOM 3 C GLY A 1 -5.680 7.807 4.103 1.00 0.00 C ATOM 4 O GLY A 1 -6.404 7.905 3.094 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.088 6.919 6.178 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.285 8.446 6.050 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.734 6.784 5.978 1.00 0.00 H new ATOM 8 N GLY A 2 -4.377 7.916 4.065 1.00 0.00 N ATOM 9 CA GLY A 2 -3.671 8.115 2.819 1.00 0.00 C ATOM 10 C GLY A 2 -3.412 6.799 2.158 1.00 0.00 C ATOM 11 O GLY A 2 -2.270 6.330 2.092 1.00 0.00 O ATOM 0 H GLY A 2 -3.776 7.870 4.888 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.257 8.753 2.158 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.728 8.629 3.005 1.00 0.00 H new ATOM 15 N GLY A 3 -4.466 6.189 1.691 1.00 0.00 N ATOM 16 CA GLY A 3 -4.367 4.900 1.120 1.00 0.00 C ATOM 17 C GLY A 3 -4.419 3.869 2.206 1.00 0.00 C ATOM 18 O GLY A 3 -5.464 3.667 2.816 1.00 0.00 O ATOM 0 H GLY A 3 -5.408 6.580 1.701 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.181 4.740 0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.436 4.808 0.561 1.00 0.00 H new ATOM 22 N CYS A 4 -3.308 3.255 2.477 1.00 0.00 N ATOM 23 CA CYS A 4 -3.206 2.292 3.542 1.00 0.00 C ATOM 24 C CYS A 4 -1.960 2.606 4.346 1.00 0.00 C ATOM 25 O CYS A 4 -0.970 3.089 3.796 1.00 0.00 O ATOM 26 CB CYS A 4 -3.151 0.853 2.987 1.00 0.00 C ATOM 27 SG CYS A 4 -4.616 0.355 2.027 1.00 0.00 S ATOM 0 H CYS A 4 -2.439 3.406 1.965 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.088 2.355 4.180 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.268 0.755 2.355 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.026 0.161 3.820 1.00 0.00 H new ATOM 32 N GLY A 5 -2.003 2.361 5.630 1.00 0.00 N ATOM 33 CA GLY A 5 -0.864 2.639 6.481 1.00 0.00 C ATOM 34 C GLY A 5 0.166 1.538 6.422 1.00 0.00 C ATOM 35 O GLY A 5 1.241 1.632 7.032 1.00 0.00 O ATOM 0 H GLY A 5 -2.811 1.970 6.114 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.406 3.581 6.178 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.202 2.765 7.510 1.00 0.00 H new ATOM 39 N GLU A 6 -0.153 0.499 5.689 1.00 0.00 N ATOM 40 CA GLU A 6 0.734 -0.621 5.534 1.00 0.00 C ATOM 41 C GLU A 6 1.636 -0.384 4.348 1.00 0.00 C ATOM 42 O GLU A 6 1.336 0.451 3.484 1.00 0.00 O ATOM 43 CB GLU A 6 -0.034 -1.948 5.436 1.00 0.00 C ATOM 44 CG GLU A 6 -1.078 -2.011 4.338 1.00 0.00 C ATOM 45 CD GLU A 6 -1.855 -3.297 4.374 1.00 0.00 C ATOM 46 OE1 GLU A 6 -2.764 -3.425 5.222 1.00 0.00 O ATOM 47 OE2 GLU A 6 -1.575 -4.203 3.573 1.00 0.00 O ATOM 0 H GLU A 6 -1.035 0.409 5.185 1.00 0.00 H new ATOM 0 HA GLU A 6 1.357 -0.708 6.424 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.683 -2.754 5.280 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.523 -2.138 6.391 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.764 -1.170 4.441 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.591 -1.908 3.368 1.00 0.00 H new ATOM 54 N THR A 7 2.728 -1.073 4.301 1.00 0.00 N ATOM 55 CA THR A 7 3.687 -0.851 3.297 1.00 0.00 C ATOM 56 C THR A 7 3.826 -2.040 2.360 1.00 0.00 C ATOM 57 O THR A 7 3.389 -3.149 2.670 1.00 0.00 O ATOM 58 CB THR A 7 5.023 -0.572 3.946 1.00 0.00 C ATOM 59 OG1 THR A 7 5.340 -1.629 4.876 1.00 0.00 O ATOM 60 CG2 THR A 7 5.033 0.766 4.661 1.00 0.00 C ATOM 0 H THR A 7 2.971 -1.807 4.966 1.00 0.00 H new ATOM 0 HA THR A 7 3.356 0.001 2.703 1.00 0.00 H new ATOM 0 HB THR A 7 5.777 -0.532 3.160 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.207 -1.447 5.295 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.011 0.929 5.114 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.827 1.562 3.946 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.268 0.769 5.438 1.00 0.00 H new ATOM 68 N CYS A 8 4.438 -1.810 1.234 1.00 0.00 N ATOM 69 CA CYS A 8 4.680 -2.835 0.273 1.00 0.00 C ATOM 70 C CYS A 8 6.114 -2.778 -0.153 1.00 0.00 C ATOM 71 O CYS A 8 6.458 -3.121 -1.278 1.00 0.00 O ATOM 72 CB CYS A 8 3.771 -2.657 -0.915 1.00 0.00 C ATOM 73 SG CYS A 8 3.918 -1.061 -1.777 1.00 0.00 S ATOM 0 H CYS A 8 4.786 -0.891 0.959 1.00 0.00 H new ATOM 0 HA CYS A 8 4.474 -3.809 0.717 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.973 -3.456 -1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.740 -2.778 -0.584 1.00 0.00 H new ATOM 78 N VAL A 9 6.958 -2.407 0.794 1.00 0.00 N ATOM 79 CA VAL A 9 8.402 -2.266 0.563 1.00 0.00 C ATOM 80 C VAL A 9 8.982 -3.586 0.059 1.00 0.00 C ATOM 81 O VAL A 9 9.857 -3.601 -0.804 1.00 0.00 O ATOM 82 CB VAL A 9 9.178 -1.846 1.844 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.632 -1.528 1.529 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.514 -0.683 2.554 1.00 0.00 C ATOM 0 H VAL A 9 6.670 -2.193 1.749 1.00 0.00 H new ATOM 0 HA VAL A 9 8.521 -1.478 -0.180 1.00 0.00 H new ATOM 0 HB VAL A 9 9.155 -2.699 2.523 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.148 -1.238 2.444 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.114 -2.409 1.105 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.678 -0.709 0.811 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.089 -0.423 3.443 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.472 0.176 1.884 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.502 -0.965 2.846 1.00 0.00 H new ATOM 94 N GLY A 10 8.441 -4.684 0.570 1.00 0.00 N ATOM 95 CA GLY A 10 8.888 -6.002 0.184 1.00 0.00 C ATOM 96 C GLY A 10 8.264 -6.486 -1.118 1.00 0.00 C ATOM 97 O GLY A 10 8.614 -7.554 -1.611 1.00 0.00 O ATOM 0 H GLY A 10 7.687 -4.680 1.257 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.973 -5.995 0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.649 -6.708 0.979 1.00 0.00 H new ATOM 101 N GLY A 11 7.342 -5.715 -1.674 1.00 0.00 N ATOM 102 CA GLY A 11 6.748 -6.087 -2.937 1.00 0.00 C ATOM 103 C GLY A 11 5.228 -6.086 -2.939 1.00 0.00 C ATOM 104 O GLY A 11 4.618 -5.909 -3.984 1.00 0.00 O ATOM 0 H GLY A 11 6.997 -4.842 -1.274 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.101 -5.401 -3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.099 -7.082 -3.211 1.00 0.00 H new ATOM 108 N THR A 12 4.602 -6.258 -1.792 1.00 0.00 N ATOM 109 CA THR A 12 3.175 -6.357 -1.753 1.00 0.00 C ATOM 110 C THR A 12 2.655 -5.985 -0.376 1.00 0.00 C ATOM 111 O THR A 12 3.429 -5.759 0.562 1.00 0.00 O ATOM 112 CB THR A 12 2.670 -7.775 -2.194 1.00 0.00 C ATOM 113 OG1 THR A 12 1.236 -7.798 -2.318 1.00 0.00 O ATOM 114 CG2 THR A 12 3.115 -8.860 -1.224 1.00 0.00 C ATOM 0 H THR A 12 5.064 -6.331 -0.886 1.00 0.00 H new ATOM 0 HA THR A 12 2.774 -5.646 -2.475 1.00 0.00 H new ATOM 0 HB THR A 12 3.116 -7.980 -3.167 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.946 -8.692 -2.596 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.745 -9.827 -1.565 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.204 -8.883 -1.179 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.715 -8.648 -0.232 1.00 0.00 H new ATOM 122 N CYS A 13 1.384 -5.911 -0.292 1.00 0.00 N ATOM 123 CA CYS A 13 0.665 -5.490 0.892 1.00 0.00 C ATOM 124 C CYS A 13 0.107 -6.701 1.618 1.00 0.00 C ATOM 125 O CYS A 13 0.238 -7.838 1.141 1.00 0.00 O ATOM 126 CB CYS A 13 -0.474 -4.559 0.487 1.00 0.00 C ATOM 127 SG CYS A 13 0.065 -3.142 -0.514 1.00 0.00 S ATOM 0 H CYS A 13 0.769 -6.148 -1.070 1.00 0.00 H new ATOM 0 HA CYS A 13 1.346 -4.962 1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.215 -5.128 -0.074 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.968 -4.191 1.386 1.00 0.00 H new ATOM 132 N ASN A 14 -0.497 -6.473 2.754 1.00 0.00 N ATOM 133 CA ASN A 14 -1.094 -7.530 3.543 1.00 0.00 C ATOM 134 C ASN A 14 -2.573 -7.580 3.260 1.00 0.00 C ATOM 135 O ASN A 14 -3.179 -8.655 3.198 1.00 0.00 O ATOM 136 CB ASN A 14 -0.882 -7.303 5.044 1.00 0.00 C ATOM 137 CG ASN A 14 0.556 -7.396 5.482 1.00 0.00 C ATOM 138 OD1 ASN A 14 1.045 -8.479 5.792 1.00 0.00 O ATOM 139 ND2 ASN A 14 1.225 -6.278 5.569 1.00 0.00 N ATOM 0 H ASN A 14 -0.592 -5.544 3.165 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.615 -8.470 3.269 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.269 -6.319 5.310 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.468 -8.037 5.598 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.188 -6.285 5.904 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.784 -5.398 5.302 1.00 0.00 H new ATOM 146 N THR A 15 -3.154 -6.424 3.105 1.00 0.00 N ATOM 147 CA THR A 15 -4.544 -6.307 2.797 1.00 0.00 C ATOM 148 C THR A 15 -4.718 -6.299 1.276 1.00 0.00 C ATOM 149 O THR A 15 -4.107 -5.482 0.588 1.00 0.00 O ATOM 150 CB THR A 15 -5.093 -5.003 3.408 1.00 0.00 C ATOM 151 OG1 THR A 15 -4.771 -4.985 4.809 1.00 0.00 O ATOM 152 CG2 THR A 15 -6.606 -4.893 3.234 1.00 0.00 C ATOM 0 H THR A 15 -2.669 -5.531 3.190 1.00 0.00 H new ATOM 0 HA THR A 15 -5.095 -7.150 3.215 1.00 0.00 H new ATOM 0 HB THR A 15 -4.637 -4.158 2.893 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.856 -4.655 4.930 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.956 -3.961 3.677 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.852 -4.905 2.172 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.091 -5.735 3.728 1.00 0.00 H new ATOM 160 N PRO A 16 -5.570 -7.197 0.718 1.00 0.00 N ATOM 161 CA PRO A 16 -5.767 -7.310 -0.744 1.00 0.00 C ATOM 162 C PRO A 16 -6.550 -6.152 -1.339 1.00 0.00 C ATOM 163 O PRO A 16 -6.755 -6.057 -2.552 1.00 0.00 O ATOM 164 CB PRO A 16 -6.496 -8.633 -0.916 1.00 0.00 C ATOM 165 CG PRO A 16 -7.221 -8.842 0.376 1.00 0.00 C ATOM 166 CD PRO A 16 -6.379 -8.202 1.454 1.00 0.00 C ATOM 0 HA PRO A 16 -4.817 -7.275 -1.277 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.189 -8.596 -1.757 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.798 -9.446 -1.114 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.213 -8.391 0.341 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.361 -9.905 0.574 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.997 -7.735 2.221 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.747 -8.934 1.957 1.00 0.00 H new ATOM 174 N GLY A 17 -6.946 -5.304 -0.479 1.00 0.00 N ATOM 175 CA GLY A 17 -7.658 -4.091 -0.824 1.00 0.00 C ATOM 176 C GLY A 17 -6.690 -2.944 -0.989 1.00 0.00 C ATOM 177 O GLY A 17 -7.044 -1.863 -1.467 1.00 0.00 O ATOM 0 H GLY A 17 -6.791 -5.415 0.523 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.217 -4.240 -1.748 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.384 -3.854 -0.047 1.00 0.00 H new ATOM 181 N CYS A 18 -5.469 -3.193 -0.599 1.00 0.00 N ATOM 182 CA CYS A 18 -4.432 -2.227 -0.695 1.00 0.00 C ATOM 183 C CYS A 18 -3.528 -2.571 -1.860 1.00 0.00 C ATOM 184 O CYS A 18 -3.125 -3.730 -2.041 1.00 0.00 O ATOM 185 CB CYS A 18 -3.637 -2.151 0.609 1.00 0.00 C ATOM 186 SG CYS A 18 -4.616 -1.679 2.077 1.00 0.00 S ATOM 0 H CYS A 18 -5.173 -4.085 -0.203 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.875 -1.246 -0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.176 -3.121 0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.827 -1.432 0.483 1.00 0.00 H new ATOM 191 N THR A 19 -3.253 -1.586 -2.644 1.00 0.00 N ATOM 192 CA THR A 19 -2.427 -1.693 -3.800 1.00 0.00 C ATOM 193 C THR A 19 -1.062 -1.137 -3.430 1.00 0.00 C ATOM 194 O THR A 19 -0.955 -0.347 -2.497 1.00 0.00 O ATOM 195 CB THR A 19 -3.044 -0.828 -4.902 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.452 -1.090 -4.931 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.456 -1.161 -6.271 1.00 0.00 C ATOM 0 H THR A 19 -3.612 -0.644 -2.492 1.00 0.00 H new ATOM 0 HA THR A 19 -2.340 -2.724 -4.143 1.00 0.00 H new ATOM 0 HB THR A 19 -2.833 0.220 -4.688 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.760 -1.123 -5.861 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.917 -0.528 -7.029 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.380 -0.986 -6.257 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.650 -2.208 -6.506 1.00 0.00 H new ATOM 205 N CYS A 20 -0.047 -1.535 -4.119 1.00 0.00 N ATOM 206 CA CYS A 20 1.256 -1.057 -3.830 1.00 0.00 C ATOM 207 C CYS A 20 1.519 0.214 -4.595 1.00 0.00 C ATOM 208 O CYS A 20 1.362 0.273 -5.823 1.00 0.00 O ATOM 209 CB CYS A 20 2.307 -2.100 -4.160 1.00 0.00 C ATOM 210 SG CYS A 20 4.023 -1.602 -3.733 1.00 0.00 S ATOM 0 H CYS A 20 -0.099 -2.197 -4.893 1.00 0.00 H new ATOM 0 HA CYS A 20 1.315 -0.849 -2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.066 -3.022 -3.631 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.260 -2.322 -5.226 1.00 0.00 H new ATOM 215 N SER A 21 1.855 1.216 -3.869 1.00 0.00 N ATOM 216 CA SER A 21 2.242 2.474 -4.390 1.00 0.00 C ATOM 217 C SER A 21 3.534 2.783 -3.647 1.00 0.00 C ATOM 218 O SER A 21 3.619 3.726 -2.842 1.00 0.00 O ATOM 219 CB SER A 21 1.131 3.507 -4.107 1.00 0.00 C ATOM 220 OG SER A 21 1.299 4.710 -4.854 1.00 0.00 O ATOM 0 H SER A 21 1.868 1.180 -2.850 1.00 0.00 H new ATOM 0 HA SER A 21 2.392 2.491 -5.469 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.162 3.068 -4.345 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.121 3.743 -3.043 1.00 0.00 H new ATOM 0 HG SER A 21 0.571 5.331 -4.642 1.00 0.00 H new ATOM 226 N TRP A 22 4.507 1.894 -3.905 1.00 0.00 N ATOM 227 CA TRP A 22 5.785 1.760 -3.241 1.00 0.00 C ATOM 228 C TRP A 22 6.372 3.085 -2.760 1.00 0.00 C ATOM 229 O TRP A 22 6.393 4.090 -3.491 1.00 0.00 O ATOM 230 CB TRP A 22 6.773 0.997 -4.155 1.00 0.00 C ATOM 231 CG TRP A 22 7.987 0.435 -3.454 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.095 -0.810 -2.907 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.247 1.083 -3.215 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.335 -0.976 -2.338 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.059 0.170 -2.510 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.764 2.343 -3.521 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.350 0.481 -2.110 1.00 0.00 C ATOM 238 CZ3 TRP A 22 11.046 2.650 -3.122 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.826 1.722 -2.423 1.00 0.00 C ATOM 0 H TRP A 22 4.397 1.201 -4.645 1.00 0.00 H new ATOM 0 HA TRP A 22 5.613 1.183 -2.333 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.239 0.178 -4.638 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.107 1.670 -4.945 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.317 -1.559 -2.919 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.662 -1.818 -1.864 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.169 3.065 -4.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 11.956 -0.232 -1.571 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.456 3.622 -3.352 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.828 1.994 -2.124 1.00 0.00 H new ATOM 250 N PRO A 23 6.889 3.083 -1.533 1.00 0.00 N ATOM 251 CA PRO A 23 6.948 1.881 -0.692 1.00 0.00 C ATOM 252 C PRO A 23 5.706 1.641 0.176 1.00 0.00 C ATOM 253 O PRO A 23 5.675 0.695 0.971 1.00 0.00 O ATOM 254 CB PRO A 23 8.181 2.140 0.192 1.00 0.00 C ATOM 255 CG PRO A 23 8.718 3.466 -0.262 1.00 0.00 C ATOM 256 CD PRO A 23 7.559 4.187 -0.883 1.00 0.00 C ATOM 0 HA PRO A 23 7.001 0.982 -1.306 1.00 0.00 H new ATOM 0 HB2 PRO A 23 7.911 2.165 1.248 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.924 1.352 0.072 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.125 4.031 0.577 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.527 3.335 -0.981 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.929 4.677 -0.141 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.877 4.954 -1.589 1.00 0.00 H new ATOM 264 N VAL A 24 4.693 2.449 0.018 1.00 0.00 N ATOM 265 CA VAL A 24 3.521 2.318 0.851 1.00 0.00 C ATOM 266 C VAL A 24 2.339 1.750 0.082 1.00 0.00 C ATOM 267 O VAL A 24 2.297 1.801 -1.133 1.00 0.00 O ATOM 268 CB VAL A 24 3.127 3.651 1.528 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.245 4.149 2.428 1.00 0.00 C ATOM 270 CG2 VAL A 24 2.761 4.710 0.497 1.00 0.00 C ATOM 0 H VAL A 24 4.651 3.199 -0.672 1.00 0.00 H new ATOM 0 HA VAL A 24 3.790 1.612 1.637 1.00 0.00 H new ATOM 0 HB VAL A 24 2.246 3.462 2.141 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.946 5.088 2.894 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.447 3.408 3.202 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.146 4.309 1.835 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.489 5.635 1.006 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.615 4.893 -0.156 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.917 4.362 -0.098 1.00 0.00 H new ATOM 280 N CYS A 25 1.411 1.183 0.777 1.00 0.00 N ATOM 281 CA CYS A 25 0.247 0.679 0.176 1.00 0.00 C ATOM 282 C CYS A 25 -0.848 1.725 0.147 1.00 0.00 C ATOM 283 O CYS A 25 -0.917 2.606 1.010 1.00 0.00 O ATOM 284 CB CYS A 25 -0.203 -0.512 0.939 1.00 0.00 C ATOM 285 SG CYS A 25 0.922 -1.921 0.848 1.00 0.00 S ATOM 0 H CYS A 25 1.451 1.061 1.789 1.00 0.00 H new ATOM 0 HA CYS A 25 0.467 0.403 -0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.332 -0.232 1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.181 -0.818 0.568 1.00 0.00 H new ATOM 290 N THR A 26 -1.686 1.638 -0.834 1.00 0.00 N ATOM 291 CA THR A 26 -2.771 2.541 -0.998 1.00 0.00 C ATOM 292 C THR A 26 -4.073 1.810 -1.239 1.00 0.00 C ATOM 293 O THR A 26 -4.101 0.605 -1.285 1.00 0.00 O ATOM 294 CB THR A 26 -2.502 3.505 -2.139 1.00 0.00 C ATOM 295 OG1 THR A 26 -2.018 2.778 -3.290 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.516 4.585 -1.722 1.00 0.00 C ATOM 0 H THR A 26 -1.632 0.921 -1.557 1.00 0.00 H new ATOM 0 HA THR A 26 -2.864 3.105 -0.070 1.00 0.00 H new ATOM 0 HB THR A 26 -3.436 4.001 -2.405 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.999 3.373 -4.068 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.342 5.261 -2.559 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.924 5.146 -0.881 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.574 4.123 -1.427 1.00 0.00 H new ATOM 304 N ARG A 27 -5.124 2.549 -1.429 1.00 0.00 N ATOM 305 CA ARG A 27 -6.420 2.017 -1.622 1.00 0.00 C ATOM 306 C ARG A 27 -6.931 2.472 -2.950 1.00 0.00 C ATOM 307 O ARG A 27 -7.025 3.666 -3.205 1.00 0.00 O ATOM 308 CB ARG A 27 -7.337 2.464 -0.499 1.00 0.00 C ATOM 309 CG ARG A 27 -7.406 1.501 0.674 1.00 0.00 C ATOM 310 CD ARG A 27 -8.170 2.090 1.849 1.00 0.00 C ATOM 311 NE ARG A 27 -8.405 1.101 2.907 1.00 0.00 N ATOM 312 CZ ARG A 27 -7.808 1.069 4.113 1.00 0.00 C ATOM 313 NH1 ARG A 27 -6.830 1.931 4.418 1.00 0.00 N ATOM 314 NH2 ARG A 27 -8.179 0.156 4.996 1.00 0.00 N ATOM 0 H ARG A 27 -5.092 3.568 -1.453 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.386 0.928 -1.608 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.001 3.436 -0.137 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.341 2.603 -0.899 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.887 0.576 0.356 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.396 1.243 0.991 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.612 2.932 2.258 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.126 2.481 1.500 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.086 0.368 2.710 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.528 2.624 3.733 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.387 1.895 5.336 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.911 -0.514 4.760 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.733 0.123 5.913 1.00 0.00 H new ATOM 328 N ASN A 28 -7.218 1.534 -3.783 1.00 0.00 N ATOM 329 CA ASN A 28 -7.674 1.798 -5.147 1.00 0.00 C ATOM 330 C ASN A 28 -9.157 2.161 -5.202 1.00 0.00 C ATOM 331 O ASN A 28 -10.024 1.298 -5.138 1.00 0.00 O ATOM 332 CB ASN A 28 -7.324 0.628 -6.123 1.00 0.00 C ATOM 333 CG ASN A 28 -7.904 -0.740 -5.727 1.00 0.00 C ATOM 334 OD1 ASN A 28 -9.007 -1.116 -6.128 1.00 0.00 O ATOM 335 ND2 ASN A 28 -7.160 -1.495 -4.971 1.00 0.00 N ATOM 0 H ASN A 28 -7.149 0.542 -3.556 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.123 2.673 -5.492 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.685 0.885 -7.119 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.239 0.541 -6.189 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.486 -2.422 -4.697 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.251 -1.160 -4.653 1.00 0.00 H new ATOM 342 N GLY A 29 -9.432 3.462 -5.247 1.00 0.00 N ATOM 343 CA GLY A 29 -10.795 3.953 -5.368 1.00 0.00 C ATOM 344 C GLY A 29 -11.676 3.534 -4.215 1.00 0.00 C ATOM 345 O GLY A 29 -12.819 3.116 -4.410 1.00 0.00 O ATOM 0 H GLY A 29 -8.724 4.195 -5.201 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.780 5.041 -5.430 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.226 3.587 -6.300 1.00 0.00 H new ATOM 349 N LEU A 30 -11.159 3.645 -3.030 1.00 0.00 N ATOM 350 CA LEU A 30 -11.872 3.232 -1.856 1.00 0.00 C ATOM 351 C LEU A 30 -12.081 4.396 -0.926 1.00 0.00 C ATOM 352 O LEU A 30 -11.352 5.398 -1.010 1.00 0.00 O ATOM 353 CB LEU A 30 -11.151 2.076 -1.148 1.00 0.00 C ATOM 354 CG LEU A 30 -11.279 0.713 -1.803 1.00 0.00 C ATOM 355 CD1 LEU A 30 -10.307 -0.272 -1.178 1.00 0.00 C ATOM 356 CD2 LEU A 30 -12.702 0.183 -1.675 1.00 0.00 C ATOM 0 H LEU A 30 -10.230 4.025 -2.847 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.852 2.867 -2.165 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.092 2.324 -1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.533 2.005 -0.129 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.040 0.825 -2.861 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.413 -1.244 -1.660 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -9.287 0.089 -1.310 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.522 -0.370 -0.114 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -12.770 -0.795 -2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -12.963 0.092 -0.621 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -13.392 0.872 -2.161 1.00 0.00 H new ATOM 368 N PRO A 31 -13.093 4.290 -0.043 1.00 0.00 N ATOM 369 CA PRO A 31 -13.438 5.326 0.936 1.00 0.00 C ATOM 370 C PRO A 31 -12.227 5.789 1.726 1.00 0.00 C ATOM 371 O PRO A 31 -11.363 4.968 2.110 1.00 0.00 O ATOM 372 CB PRO A 31 -14.424 4.618 1.859 1.00 0.00 C ATOM 373 CG PRO A 31 -15.058 3.586 1.006 1.00 0.00 C ATOM 374 CD PRO A 31 -13.996 3.126 0.060 1.00 0.00 C ATOM 0 HA PRO A 31 -13.838 6.222 0.462 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -13.916 4.170 2.713 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -15.164 5.313 2.257 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -15.431 2.757 1.608 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -15.911 3.996 0.466 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -13.475 2.247 0.439 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -14.413 2.855 -0.910 1.00 0.00 H new ATOM 382 N VAL A 32 -12.147 7.083 1.959 1.00 0.00 N ATOM 383 CA VAL A 32 -11.027 7.651 2.654 1.00 0.00 C ATOM 384 C VAL A 32 -10.952 7.160 4.088 1.00 0.00 C ATOM 385 O VAL A 32 -11.846 7.385 4.919 1.00 0.00 O ATOM 386 CB VAL A 32 -10.918 9.202 2.529 1.00 0.00 C ATOM 387 CG1 VAL A 32 -12.180 9.919 2.981 1.00 0.00 C ATOM 388 CG2 VAL A 32 -9.690 9.737 3.265 1.00 0.00 C ATOM 0 H VAL A 32 -12.854 7.760 1.672 1.00 0.00 H new ATOM 0 HA VAL A 32 -10.138 7.281 2.142 1.00 0.00 H new ATOM 0 HB VAL A 32 -10.799 9.415 1.467 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -12.046 10.995 2.872 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -13.022 9.594 2.370 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -12.378 9.682 4.026 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.645 10.821 3.157 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.759 9.480 4.322 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.790 9.292 2.841 1.00 0.00 H new ATOM 398 N THR A 33 -9.925 6.408 4.318 1.00 0.00 N ATOM 399 CA THR A 33 -9.651 5.811 5.600 1.00 0.00 C ATOM 400 C THR A 33 -8.201 6.175 5.996 1.00 0.00 C ATOM 401 O THR A 33 -7.622 5.650 6.961 1.00 0.00 O ATOM 402 CB THR A 33 -9.821 4.269 5.479 1.00 0.00 C ATOM 403 OG1 THR A 33 -11.032 3.991 4.736 1.00 0.00 O ATOM 404 CG2 THR A 33 -9.947 3.615 6.852 1.00 0.00 C ATOM 0 H THR A 33 -9.231 6.181 3.606 1.00 0.00 H new ATOM 0 HA THR A 33 -10.336 6.177 6.364 1.00 0.00 H new ATOM 0 HB THR A 33 -8.942 3.867 4.975 1.00 0.00 H new ATOM 0 HG1 THR A 33 -10.913 4.265 3.803 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.064 2.538 6.733 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.050 3.820 7.436 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.817 4.020 7.369 1.00 0.00 H new TER 412 THR A 33