# December 4, 2018 # Version 1.1 # # BSD 3-Clause License # # Copyright (c) 2018, Maxim Shapovalov (1,2), Slobodan Vucetic (2), Roland L. Dunbrack, Jr. (1,^) # All rights reserved. # # (1): Fox Chase Cancer Center, 333 Cottman Avenue, Philadelphia PA 19111, USA # (2): Temple University, 1801 N Broad Street, Philadelphia PA 19122, USA # (^): Corresponding Author, Roland dot Dunbrack at fccc dot edu # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions are met: # # * Redistributions of source code must retain the above copyright notice, this # list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright notice, # this list of conditions and the following disclaimer in the documentation # and/or other materials provided with the distribution. # # * Neither the name of the copyright holder nor the names of its # contributors may be used to endorse or promote products derived from # this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" # AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE # IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE # DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE # FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL # DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR # SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, # OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE # OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. # no_by_size cluster_size frequency bturn_name prev_name median_below_7A_ca1_ca4 mean_below_7A_ca1_ca4 median_any_ca1_ca4 mean_any_ca1_ca4 mode_omega2 mode_phi2 mode_psi2 mode_omega3 mode_phi3 mode_psi3 mode_omega4 mode_aa1 mode_aa2 mode_aa3 mode_aa4 mode_ss1 mode_ss2 mode_ss3 mode_ss4 mode_pdb_id mode_chain_id mode_res1_id medoid_omega2 medoid_phi2 medoid_psi2 medoid_omega3 medoid_phi3 medoid_psi3 medoid_omega4 medoid_aa1 medoid_aa2 medoid_aa3 medoid_aa4 medoid_ss1 medoid_ss2 medoid_ss3 medoid_ss4 medoid_pdb_id medoid_chain_id medoid_res1_id 1 6413 0.49217 AD I 5.48 5.52 5.51 5.65 185.12 -62.25 -23.48 181.88 -96.25 -2.44 179.02 D P D G C T T C 2EAB A 598 184.88 -65.27 -23.52 182.83 -98.73 -18.06 181.10 P Y A R T T T G 5A71 A 299 2 1556 0.11942 Pd II 5.61 5.62 5.61 5.68 179.57 -55.26 133.10 179.60 91.18 -6.22 180.91 T K G T C T T C 1W23 A 89 178.69 -55.28 132.76 175.53 82.38 -2.88 179.60 P D G D E T T C 3QZB A 62 3 802 0.06155 Pa new_prev_II 6.00 5.96 6.12 6.18 176.22 -59.93 135.21 178.77 58.69 27.54 177.53 G A L D C T T H 2FFY A 214 180.97 -79.76 149.11 170.92 61.47 32.21 180.14 G D N V C T T C 3KWE A 95 4 748 0.05741 ad I' 5.44 5.52 5.45 5.58 182.81 47.08 44.65 174.36 82.66 1.09 182.92 Y K G R E T T E 3AWU B 49 177.14 54.08 37.14 174.19 77.07 7.66 182.45 F D G K E T T E 3GNE A 34 5 648 0.04973 AB1 new_prev_VIII 6.72 6.62 7.52 7.50 184.02 -67.20 -30.96 172.54 -136.03 162.29 182.93 P R V P C S S C 4ATE A 219 178.29 -76.75 -33.07 180.05 -137.67 155.99 179.53 D F Y G C S S C 3ARX A 392 6 625 0.04797 AZ new_prev_VIII 5.80 5.84 5.90 6.00 181.01 -74.11 -27.71 182.08 -140.41 75.09 190.54 A G T P T T B T 4RFU A 76 181.51 -83.81 -17.76 182.70 -128.88 61.72 177.81 G N V P T S S C 3LO8 A 62 7 603 0.04628 AB2 VIII 6.42 6.32 7.95 7.72 175.48 -69.29 -30.16 169.41 -120.25 128.00 177.81 G L I K T S S C 4YPO A 112 179.88 -76.37 -33.97 184.30 -116.48 120.10 183.38 V A E K S S S C 4UAS A 147 8 402 0.03085 pD II' 5.44 5.60 5.66 6.13 179.73 57.44 -130.18 181.81 -95.43 11.23 181.96 K G S R T T T C 3BS2 A 129 177.42 56.16 -135.60 183.17 -90.92 4.81 180.04 K G Y D E T T C 4G9S B 45 9 166 0.01274 AG new_prev_VIII 6.37 6.19 7.24 7.21 179.98 -66.42 -19.26 176.01 -82.48 63.16 183.48 V N R A H T S C 5HB7 A 199 184.32 -71.78 -15.84 187.19 -87.70 74.65 181.63 N A N A T T C H 4L8A A 119 10 135 0.01036 BcisP VIb 5.70 5.70 6.07 6.04 178.76 -137.53 119.38 359.11 -66.49 163.88 179.76 P S P A C S S C 2CIW A 228 176.27 -127.05 120.42 358.00 -65.63 161.27 182.14 N N P K G S S C 2BMO B 110 11 131 0.01005 dD new 6.63 6.48 7.79 7.62 180.94 94.08 -1.19 186.08 -127.95 15.44 170.94 D G Y H S S C S 4EZI A 282 182.57 99.89 -17.34 185.02 -113.78 9.87 180.65 P G Y E T T C C 3JQ0 A 521 12 125 0.00959 PcisD VIa1 5.74 5.76 5.76 5.80 175.04 -59.70 144.37 9.21 -92.77 8.32 175.56 D S P L C T T C 5AOZ A 443 175.04 -59.70 144.37 9.21 -92.77 8.32 175.56 D S P L C T T C 5AOZ A 443 13 102 0.00783 dN new 6.42 6.37 7.83 7.60 183.90 69.32 8.93 177.80 -131.73 -63.28 185.11 I E H G T T T E 5AGD A 232 178.53 76.06 -3.15 179.31 -122.82 -50.46 179.84 P G V T B T T T 4E9X A 1076 14 87 0.00668 Dd new 6.81 6.70 7.60 7.65 182.75 -115.16 15.69 186.11 100.65 -12.30 176.58 L D G S S S S C 2RFR A 141 177.54 -99.08 19.56 173.80 108.72 -14.53 182.16 D E G G H T T G 4HZ8 A 167 15 59 0.00453 PcisP new_prev_VIb 6.33 6.24 6.74 6.79 175.26 -66.01 147.89 0.25 -75.72 142.11 176.61 D A P Y T C S E 5DZE A 189 183.55 -78.86 145.45 353.82 -78.06 140.34 178.16 M K P Q H C S C 4UDX X 35 16 52 0.00399 cisDA new 5.36 5.42 5.36 5.42 3.33 -94.18 7.96 187.90 -61.40 -38.41 184.42 Y P D D E T T T 3VGI A 56 0.14 -97.53 3.93 184.13 -66.86 -35.89 182.02 A P W F T T T E 1UAI A 42 17 32 0.00246 pG new 6.58 6.43 8.16 8.06 180.06 73.58 -162.38 180.27 -78.96 77.17 188.34 L G R Y T C S C 4V28 A 95 188.70 68.28 -139.60 178.07 -79.92 121.91 175.54 H G T Q S S S C 1KQP A 81 18 25 0.00192 cisDP new 6.36 6.29 6.52 6.60 11.10 -86.47 4.44 169.99 -71.39 157.80 175.12 A P L V T T S C 3B4U A 268 11.10 -86.47 4.44 169.99 -71.39 157.80 175.12 A P L V T T S C 3B4U A 268 Other 319 0.02448 Other IV 6.42 6.26 9.03 9.00 -999 -999 -999 -999 -999 -999 -999 ? ? ? ? ? ? ? ? ???? ? -999 -999 -999 -999 -999 -999 -999 -999 ? ? ? ? ? ? ? ? ???? ? -999 total 13030 1.00000 total total -999 -999 -999 -999 -999 -999 -999 -999 -999 -999 -999 ? ? ? ? ? ? ? ? ???? ? -999 -999 -999 -999 -999 -999 -999 -999 ? ? ? ? ? ? ? ? ???? ? -999