#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3jwn h ASP 2 N 0.00 0.81 -4.19 0.00 3.45 -2.14 -3.45 116.42 110.90 3jwn h ASP 2 Ca 0.00 -0.76 -0.57 0.00 0.43 0.00 0.00 57.03 56.13 3jwn h ASP 2 Cb 0.00 -0.25 -0.23 0.00 -0.56 0.00 0.00 39.33 38.29 3jwn h ASP 2 CO 0.00 1.47 -0.83 -0.69 -1.57 0.00 0.00 179.24 177.62 3jwn s VAL 3 N -3.23 1.73 -0.17 -1.35 1.01 -1.26 -5.14 120.40 111.99 3jwn s VAL 3 Ca -0.11 -1.47 0.01 0.00 0.00 0.00 0.00 61.98 60.42 3jwn s VAL 3 Cb 0.06 -1.55 0.01 0.00 0.00 0.00 0.00 36.38 34.90 3jwn s VAL 3 CO 0.90 0.01 -0.19 -0.89 0.00 0.00 0.00 175.10 174.93 3jwn s THR 4 N -1.07 2.23 -0.23 3.92 2.01 -1.26 -5.11 115.64 116.13 3jwn s THR 4 Ca 0.07 -0.90 -0.09 0.00 0.31 0.00 0.00 61.69 61.08 3jwn s THR 4 Cb -0.10 -1.93 -0.04 0.00 0.01 0.00 0.00 72.50 70.44 3jwn s THR 4 CO 0.04 0.53 0.12 -0.63 -0.69 0.00 0.00 174.62 173.99 3jwn s ILE 5 N 1.12 5.02 -0.29 1.82 1.01 -1.26 -5.07 121.20 123.55 3jwn s ILE 5 Ca 0.01 0.06 -0.08 0.00 0.00 0.00 0.00 60.65 60.63 3jwn s ILE 5 Cb -0.14 -3.33 -0.01 0.00 0.01 0.00 0.00 42.46 38.99 3jwn s ILE 5 CO -0.08 0.36 0.12 -0.89 0.00 0.00 0.00 174.94 174.45 3jwn s THR 6 N 1.05 4.45 -0.26 2.92 2.01 -1.26 -5.08 115.64 119.47 3jwn s THR 6 Ca 0.06 -0.35 -0.08 0.00 0.31 0.00 0.00 61.69 61.63 3jwn s THR 6 Cb -0.14 -3.20 -0.03 0.00 0.01 0.00 0.00 72.50 69.14 3jwn s THR 6 CO 0.04 0.17 0.10 -0.69 -0.69 0.00 0.00 174.62 173.55 3jwn s VAL 7 N 1.60 4.59 -0.05 3.82 1.01 -1.26 -5.10 120.40 125.01 3jwn s VAL 7 Ca 0.05 -0.08 -0.00 0.00 0.00 0.00 0.00 61.98 61.95 3jwn s VAL 7 Cb -0.16 -3.16 -0.03 0.00 0.00 0.00 0.00 36.38 33.02 3jwn s VAL 7 CO 0.05 0.31 -0.02 0.20 0.00 0.00 0.00 175.10 175.65 3jwn s ASN 8 N 1.66 5.05 0.34 3.32 0.01 -1.26 -5.12 114.94 118.94 3jwn s ASN 8 Ca 0.07 0.05 -0.11 0.00 -0.71 0.00 0.00 52.86 52.16 3jwn s ASN 8 Cb -0.15 -1.35 0.02 0.00 0.41 0.00 0.00 41.25 40.18 3jwn s ASN 8 CO 0.06 0.34 0.62 -0.83 -1.51 0.00 0.00 177.10 175.77 3jwn s GLY 9 N -1.10 0.78 -0.14 0.66 0.00 -1.26 -5.18 107.32 101.09 3jwn s GLY 9 Ca 0.15 -1.03 -0.11 0.00 0.00 0.00 0.00 44.72 43.74 3jwn s GLY 9 CO 0.05 -0.60 0.35 1.25 0.00 0.00 0.00 173.10 174.14 3jwn s LYS 10 N -2.99 0.38 -0.30 2.90 2.20 -1.26 -5.13 119.74 115.54 3jwn s LYS 10 Ca 0.22 0.55 -0.10 0.00 -0.36 0.00 0.00 55.97 56.28 3jwn s LYS 10 Cb -0.03 0.12 -0.01 0.00 -1.51 0.00 0.00 37.83 36.40 3jwn s LYS 10 CO 0.14 -0.08 0.15 0.08 -0.36 0.00 0.00 175.35 175.28 3jwn s VAL 11 N 0.54 4.68 -0.13 4.02 1.01 -1.26 -5.09 120.40 124.17 3jwn s VAL 11 Ca -0.03 -0.33 -0.01 0.00 0.00 0.00 0.00 61.98 61.61 3jwn s VAL 11 Cb -0.04 -3.35 -0.02 0.00 0.00 0.00 0.00 36.38 32.96 3jwn s VAL 11 CO -0.03 0.11 -0.09 0.68 0.00 0.00 0.00 175.10 175.76 3jwn s VAL 12 N 1.63 3.41 0.21 2.92 -7.23 -1.26 -5.07 120.40 115.02 3jwn s VAL 12 Ca 0.05 -0.54 -0.30 0.00 -1.81 0.00 0.00 61.98 59.38 3jwn s VAL 12 Cb -0.17 -2.45 -0.09 0.00 0.56 0.00 0.00 36.38 34.24 3jwn s VAL 12 CO 0.07 0.53 1.31 0.00 -0.31 0.00 0.00 175.10 176.69 3jwn s ALA 13 N 0.15 3.53 0.14 1.32 0.00 -1.26 -4.63 121.76 121.00 3jwn s ALA 13 Ca -0.05 1.12 0.04 0.00 0.00 0.00 0.00 51.96 53.08 3jwn s ALA 13 Cb -0.14 -3.48 -0.04 0.00 0.00 0.00 0.00 23.12 19.45 3jwn s ALA 13 CO 0.04 -0.54 -0.10 0.15 0.00 0.00 0.00 175.76 175.30 3jwn s LYS 14 N -0.27 1.02 0.53 0.00 1.02 -1.26 -4.84 119.74 115.93 3jwn s LYS 14 Ca 0.56 -1.39 -0.22 0.00 0.02 0.00 0.00 55.97 54.94 3jwn s LYS 14 Cb -0.37 -0.62 -0.05 0.00 -0.52 0.00 0.00 37.83 36.27 3jwn s LYS 14 CO 0.39 0.08 1.34 -2.14 -0.92 0.00 0.00 175.35 174.11 3jwn s PRO 15 N -3.52 3.24 0.25 -1.68 0.02 -1.26 -4.51 135.00 127.54 3jwn s PRO 15 Ca 0.14 2.20 -0.00 0.00 0.02 0.00 0.00 61.00 63.36 3jwn s PRO 15 Cb 0.01 -2.30 0.05 0.00 0.02 0.00 0.00 34.50 32.28 3jwn s PRO 15 CO 0.01 -1.10 0.34 0.00 -0.33 0.00 0.00 177.00 175.92 3jwn s THR 17 N -0.96 5.30 -0.38 0.00 2.01 0.11 -4.97 115.64 116.76 3jwn s THR 17 Ca 0.22 0.32 -0.25 0.00 0.31 0.00 0.00 61.69 62.29 3jwn s THR 17 Cb -0.01 -3.57 0.01 0.00 0.01 0.00 0.00 72.50 68.94 3jwn s THR 17 CO 0.15 0.28 0.87 -0.69 -0.69 0.00 0.00 174.62 174.55 3jwn s VAL 18 N 1.39 4.63 -0.06 3.82 1.01 -1.26 0.64 120.40 130.56 3jwn s VAL 18 Ca 0.10 1.04 -0.16 0.00 0.00 0.00 0.00 61.98 62.96 3jwn s VAL 18 Cb -0.15 -4.30 -0.12 0.00 0.00 0.00 0.00 36.38 31.82 3jwn s VAL 18 CO 0.07 -0.53 0.63 0.28 0.00 0.00 0.00 175.10 175.56 3jwn h SER 19 N 8.53 -0.20 -1.10 3.32 0.02 -1.04 -3.40 113.55 119.68 3jwn h SER 19 Ca -0.24 -0.25 -0.60 0.00 -0.84 0.00 0.00 61.79 59.86 3jwn h SER 19 Cb 1.08 0.05 -0.10 0.00 0.14 0.00 0.00 62.40 63.58 3jwn h SER 19 CO 0.96 0.35 1.54 0.42 -1.14 0.00 0.00 176.83 178.96 3jwn s THR 20 N -2.93 3.93 -0.03 -2.27 -4.23 -1.14 -4.77 115.64 104.20 3jwn s THR 20 Ca -0.10 -0.82 -0.25 0.00 -1.18 0.00 0.00 61.69 59.34 3jwn s THR 20 Cb 0.00 -5.07 -0.20 0.00 1.34 0.00 0.00 72.50 68.57 3jwn s THR 20 CO 0.34 -1.94 1.19 0.74 -0.54 0.00 0.00 174.62 174.41 3jwn h THR 21 N 6.74 1.45 -3.42 3.99 2.02 -1.92 -3.43 112.91 118.34 3jwn h THR 21 Ca 0.21 -1.42 -0.63 0.00 0.77 0.00 0.00 66.41 65.34 3jwn h THR 21 Cb 1.00 2.35 -0.40 0.00 -1.74 0.00 0.00 68.15 69.36 3jwn h THR 21 CO 1.43 0.38 -0.71 0.20 0.37 0.00 0.00 175.52 177.20 3jwn s ASN 22 N -5.91 4.37 0.29 4.18 0.01 -1.26 -5.09 114.94 111.53 3jwn s ASN 22 Ca -0.16 -2.35 -0.29 0.00 -0.71 0.00 0.00 52.86 49.35 3jwn s ASN 22 Cb 0.02 -1.42 -0.09 0.00 0.41 0.00 0.00 41.25 40.16 3jwn s ASN 22 CO 0.70 -0.33 1.05 0.00 -1.51 0.00 0.00 177.10 177.01 3jwn s ALA 23 N 0.65 3.35 -0.21 0.60 0.00 -1.26 -5.04 121.76 119.84 3jwn s ALA 23 Ca 0.13 0.80 -0.00 0.00 0.00 0.00 0.00 51.96 52.89 3jwn s ALA 23 Cb -0.21 -3.29 0.06 0.00 0.00 0.00 0.00 23.12 19.67 3jwn s ALA 23 CO -0.08 -0.07 -0.04 0.99 0.00 0.00 0.00 175.76 176.56 3jwn s THR 24 N -1.24 1.27 -0.11 0.00 2.01 -1.26 -5.10 115.64 111.21 3jwn s THR 24 Ca 0.45 -0.97 -0.05 0.00 0.31 0.00 0.00 61.69 61.44 3jwn s THR 24 Cb -0.29 -1.55 -0.04 0.00 0.01 0.00 0.00 72.50 70.63 3jwn s THR 24 CO 0.37 -0.06 0.08 -0.69 -0.69 0.00 0.00 174.62 173.63 3jwn s VAL 25 N 1.53 5.00 -0.25 3.82 1.01 -1.26 -5.05 120.40 125.20 3jwn s VAL 25 Ca -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 61.98 61.95 3jwn s VAL 25 Cb -0.18 -3.16 0.08 0.00 0.00 0.00 0.00 36.38 33.12 3jwn s VAL 25 CO -0.07 0.60 0.05 -0.62 0.00 0.00 0.00 175.10 175.06 3jwn s ASP 26 N -0.83 3.50 0.49 3.32 -1.08 -1.26 -5.00 116.67 115.81 3jwn s ASP 26 Ca 0.13 -1.20 0.28 0.00 -0.52 0.00 0.00 52.55 51.24 3jwn s ASP 26 Cb -0.12 -0.79 0.91 0.00 -1.46 0.00 0.00 42.92 41.46 3jwn s ASP 26 CO 0.03 -0.34 1.82 -0.07 0.52 0.00 0.00 175.17 177.12 3jwn h LEU 27 N 8.14 0.00 0.00 -1.34 3.38 -1.98 -3.49 115.31 120.02 3jwn h LEU 27 Ca -0.15 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.82 3jwn h LEU 27 Cb 1.07 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.82 3jwn h LEU 27 CO 0.40 0.04 0.00 0.61 0.09 0.00 0.00 178.44 179.58 3jwn n GLY 28 N 0.47 0.49 3.43 0.83 0.00 -1.26 -4.75 105.19 104.40 3jwn n GLY 28 Ca 0.02 -0.94 -0.34 0.00 0.00 0.00 0.00 46.02 44.75 3jwn n GLY 28 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3jwn s ASP 29 N -4.00 4.68 0.37 1.61 1.01 -1.26 -5.06 116.67 114.02 3jwn s ASP 29 Ca 0.00 -0.22 0.08 0.00 0.71 0.00 0.00 52.55 53.11 3jwn s ASP 29 Cb 0.00 -1.79 -0.02 0.00 1.01 0.00 0.00 42.92 42.12 3jwn s ASP 29 CO 0.00 0.09 0.34 -0.76 0.21 0.00 0.00 175.17 175.05 3jwn s LEU 30 N 0.86 3.55 -0.07 1.23 1.43 -1.26 -5.13 118.68 119.28 3jwn s LEU 30 Ca -0.00 -0.56 0.01 0.00 -1.03 0.00 0.00 54.13 52.54 3jwn s LEU 30 Cb -0.14 -2.21 0.02 0.00 0.03 0.00 0.00 46.19 43.89 3jwn s LEU 30 CO 0.02 -0.47 -0.07 -0.31 0.23 0.00 0.00 176.35 175.74 3jwn s TYR 31 N -2.36 1.15 0.26 0.29 4.12 -1.26 -5.05 117.35 114.51 3jwn s TYR 31 Ca 0.44 -0.45 -0.02 0.00 0.02 0.00 0.00 57.07 57.06 3jwn s TYR 31 Cb -0.05 -0.97 0.47 0.00 -1.52 0.00 0.00 41.96 39.90 3jwn s TYR 31 CO 0.27 -0.33 1.81 0.77 0.02 0.00 0.00 175.55 178.09 3jwn h SER 32 N 7.59 0.74 0.19 2.29 0.02 -1.92 -1.02 113.55 121.45 3jwn h SER 32 Ca -0.31 0.06 -0.04 0.00 -0.84 0.00 0.00 61.79 60.66 3jwn h SER 32 Cb 1.15 -0.09 -0.01 0.00 0.14 0.00 0.00 62.40 63.60 3jwn h SER 32 CO 0.42 0.39 -0.19 0.15 -1.14 0.00 0.00 176.83 176.47 3jwn h PHE 33 N 0.83 0.00 0.09 3.45 3.57 -1.97 -2.10 116.94 120.82 3jwn h PHE 33 Ca 0.44 0.00 -0.26 0.00 3.53 0.00 0.00 57.97 61.68 3jwn h PHE 33 Cb 0.46 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.20 3jwn h PHE 33 CO -0.05 0.19 -1.15 0.77 -2.23 0.00 0.00 178.31 175.84 3jwn h SER 34 N 0.00 0.46 -1.25 0.41 0.02 -1.66 -3.34 113.55 108.20 3jwn h SER 34 Ca -0.00 -0.45 -0.66 0.00 -0.84 0.00 0.00 61.79 59.84 3jwn h SER 34 Cb 0.33 -0.15 -0.26 0.00 0.14 0.00 0.00 62.40 62.46 3jwn h SER 34 CO 0.02 1.31 0.86 0.18 -1.14 0.00 0.00 176.83 178.07 3jwn n LEU 35 N -3.60 7.48 -0.07 5.07 4.77 -0.75 -4.62 117.00 125.27 3jwn n LEU 35 Ca -0.08 -4.34 -0.07 0.00 -0.03 0.00 0.00 56.01 51.49 3jwn n LEU 35 Cb 0.96 -1.03 -0.04 0.00 -2.33 0.00 0.00 43.42 40.98 3jwn n LEU 35 CO 0.53 1.55 -0.10 0.24 -1.33 0.00 0.00 177.39 178.27 3jwn h MET 36 N 2.30 0.00 -7.49 3.23 2.86 -1.62 -2.60 114.93 111.61 3jwn h MET 36 Ca 0.56 0.00 -0.49 0.00 -2.06 0.00 0.00 59.70 57.71 3jwn h MET 36 Cb 0.58 0.00 0.09 0.00 0.06 0.00 0.00 31.60 32.33 3jwn h MET 36 CO 1.43 0.32 0.40 -1.54 1.06 0.00 0.00 176.91 178.59 3jwn s SER 37 N -5.91 5.16 0.09 1.22 1.04 -1.26 0.41 113.70 114.44 3jwn s SER 37 Ca -0.12 1.10 -0.31 0.00 0.48 0.00 0.00 55.95 57.10 3jwn s SER 37 Cb 0.01 -1.84 -0.07 0.00 0.10 0.00 0.00 66.02 64.22 3jwn s SER 37 CO 0.27 -1.52 1.31 0.00 0.98 0.00 0.00 173.24 174.28 3jwn s ALA 38 N -3.37 3.50 0.00 5.32 0.00 -1.26 -2.77 121.76 123.19 3jwn s ALA 38 Ca 0.59 1.00 0.00 0.00 0.00 0.00 0.00 51.96 53.55 3jwn s ALA 38 Cb -0.11 -3.50 0.00 0.00 0.00 0.00 0.00 23.12 19.51 3jwn s ALA 38 CO 0.52 -0.54 0.00 0.41 0.00 0.00 0.00 175.76 176.15 3jwn n GLY 39 N 3.38 0.70 3.75 0.00 0.00 0.08 -4.91 105.19 108.19 3jwn n GLY 39 Ca 0.10 -0.14 -0.40 0.00 0.00 0.00 0.00 46.02 45.58 3jwn n GLY 39 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3jwn s ALA 40 N -2.00 3.38 0.05 4.61 0.00 -1.12 -4.85 121.76 121.84 3jwn s ALA 40 Ca 0.00 0.83 -0.03 0.00 0.00 0.00 0.00 51.96 52.76 3jwn s ALA 40 Cb 0.00 -3.31 -0.03 0.00 0.00 0.00 0.00 23.12 19.78 3jwn s ALA 40 CO 0.00 -0.11 0.02 0.00 0.00 0.00 0.00 175.76 175.67 3jwn s ALA 41 N -0.91 0.27 0.87 0.00 0.00 -1.26 -0.47 121.76 120.26 3jwn s ALA 41 Ca 0.45 -0.94 -0.09 0.00 0.00 0.00 0.00 51.96 51.38 3jwn s ALA 41 Cb -0.30 0.28 0.18 0.00 0.00 0.00 0.00 23.12 23.28 3jwn s ALA 41 CO 0.38 -0.35 1.19 -1.54 0.00 0.00 0.00 175.76 175.44 3jwn s SER 42 N -2.60 3.52 0.39 0.00 1.04 -0.16 -4.99 113.70 110.89 3jwn s SER 42 Ca 0.02 -0.11 -0.25 0.00 0.48 0.00 0.00 55.95 56.09 3jwn s SER 42 Cb 0.04 -0.02 -0.09 0.00 0.10 0.00 0.00 66.02 66.05 3jwn s SER 42 CO -0.08 -2.44 1.14 0.00 0.98 0.00 0.00 173.24 172.84 3jwn s ALA 43 N -3.59 3.17 0.49 5.32 0.00 -1.26 -4.73 121.76 121.16 3jwn s ALA 43 Ca 0.72 0.91 -0.24 0.00 0.00 0.00 0.00 51.96 53.35 3jwn s ALA 43 Cb -0.04 -3.35 -0.07 0.00 0.00 0.00 0.00 23.12 19.66 3jwn s ALA 43 CO 0.50 -0.42 1.34 -1.58 0.00 0.00 0.00 175.76 175.60 3jwn s TRP 44 N -1.43 2.49 -0.19 0.00 0.52 -1.26 -4.64 118.94 114.43 3jwn s TRP 44 Ca 0.56 1.37 -0.00 0.00 0.02 0.00 0.00 56.10 58.04 3jwn s TRP 44 Cb -0.29 -3.76 0.05 0.00 -1.15 0.00 0.00 33.47 28.32 3jwn s TRP 44 CO 0.37 -2.61 -0.04 -1.01 0.02 0.00 0.00 176.95 173.67 3jwn s HIS 45 N -1.30 1.83 0.24 -1.98 3.76 0.53 -4.91 115.29 113.45 3jwn s HIS 45 Ca 0.65 -1.25 -0.30 0.00 -0.15 0.00 0.00 55.06 54.01 3jwn s HIS 45 Cb -0.39 -1.36 -0.10 0.00 1.11 0.00 0.00 32.58 31.83 3jwn s HIS 45 CO 0.49 -0.66 1.45 -0.51 -0.85 0.00 0.00 174.74 174.65 3jwn s ASP 46 N 1.59 6.66 -0.02 1.40 1.01 -1.26 -1.05 116.67 124.99 3jwn s ASP 46 Ca -0.01 2.65 0.00 0.00 0.71 0.00 0.00 52.55 55.90 3jwn s ASP 46 Cb -0.16 -2.62 0.02 0.00 1.01 0.00 0.00 42.92 41.17 3jwn s ASP 46 CO -0.07 -0.71 0.00 0.54 0.21 0.00 0.00 175.17 175.14 3jwn s VAL 47 N 0.13 0.09 -0.13 -1.27 0.11 0.95 -4.93 120.40 115.36 3jwn s VAL 47 Ca 0.60 0.08 -0.00 0.00 -2.93 0.00 0.00 61.98 59.73 3jwn s VAL 47 Cb -0.42 -0.17 -0.02 0.00 -1.53 0.00 0.00 36.38 34.25 3jwn s VAL 47 CO 0.42 0.10 -0.13 0.00 -3.33 0.00 0.00 175.10 172.16 3jwn s ALA 48 N 0.73 2.64 -0.22 1.54 0.00 -1.26 -1.15 121.76 124.04 3jwn s ALA 48 Ca -0.07 -0.89 -0.12 0.00 0.00 0.00 0.00 51.96 50.88 3jwn s ALA 48 Cb -0.10 -1.22 -0.05 0.00 0.00 0.00 0.00 23.12 21.75 3jwn s ALA 48 CO -0.02 0.25 0.24 -0.51 0.00 0.00 0.00 175.76 175.73 3jwn s LEU 49 N 0.33 4.14 -0.16 0.00 1.43 -0.76 -4.93 118.68 118.73 3jwn s LEU 49 Ca -0.10 0.26 0.01 0.00 -1.03 0.00 0.00 54.13 53.27 3jwn s LEU 49 Cb -0.16 -2.24 0.01 0.00 0.03 0.00 0.00 46.19 43.83 3jwn s LEU 49 CO 0.06 0.03 -0.19 -1.61 0.23 0.00 0.00 176.35 174.87 3jwn s GLU 50 N 1.06 3.06 -0.17 1.70 0.41 -1.26 -1.07 118.70 122.43 3jwn s GLU 50 Ca 0.12 -0.81 0.01 0.00 -0.41 0.00 0.00 54.97 53.87 3jwn s GLU 50 Cb -0.14 -2.56 0.01 0.00 -1.78 0.00 0.00 34.13 29.67 3jwn s GLU 50 CO 0.05 -0.10 -0.18 -0.51 -0.49 0.00 0.00 175.26 174.03 3jwn s LEU 51 N 1.05 2.27 0.38 1.80 1.02 -0.30 -0.33 118.68 124.58 3jwn s LEU 51 Ca -0.01 -0.58 0.08 0.00 0.02 0.00 0.00 54.13 53.64 3jwn s LEU 51 Cb -0.14 -1.51 -0.06 0.00 0.02 0.00 0.00 46.19 44.49 3jwn s LEU 51 CO -0.06 0.03 0.02 0.42 0.02 0.00 0.00 176.35 176.79 3jwn s THR 52 N 1.10 2.29 -1.26 5.49 -4.23 0.21 -0.93 115.64 118.30 3jwn s THR 52 Ca 0.00 -1.97 -0.00 0.00 -1.18 0.00 0.00 61.69 58.54 3jwn s THR 52 Cb -0.14 -2.87 0.00 0.00 1.34 0.00 0.00 72.50 70.83 3jwn s THR 52 CO -0.07 -0.10 0.84 0.59 -0.54 0.00 0.00 174.62 175.35 3jwn n ASN 53 N -0.99 -1.68 -4.63 3.99 3.02 -0.91 0.06 115.26 114.12 3jwn n ASN 53 Ca -0.04 -0.73 -0.43 0.00 -0.03 0.00 0.00 54.58 53.35 3jwn n ASN 53 Cb 0.64 -4.54 -0.02 0.00 -0.61 0.00 0.00 39.78 35.25 3jwn n ASN 53 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3jwn n PRO 55 N 7.24 1.10 -1.97 0.00 -0.02 -1.26 -4.80 135.00 135.29 3jwn n PRO 55 Ca 0.14 0.42 -0.41 0.00 -2.02 0.00 0.00 63.50 61.62 3jwn n PRO 55 Cb 0.47 -2.22 -0.02 0.00 -0.02 0.00 0.00 33.50 31.72 3jwn n PRO 55 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 3jwn s VAL 56 N -1.44 2.50 0.00 -1.45 1.01 -1.26 -2.33 120.40 117.43 3jwn s VAL 56 Ca 0.73 0.45 0.00 0.00 0.00 0.00 0.00 61.98 63.16 3jwn s VAL 56 Cb -0.44 -3.29 0.00 0.00 0.00 0.00 0.00 36.38 32.65 3jwn s VAL 56 CO 0.49 0.09 0.00 0.61 0.00 0.00 0.00 175.10 176.29 3jwn n GLY 57 N 1.58 2.79 3.56 4.51 0.00 -1.26 -4.87 105.19 111.51 3jwn n GLY 57 Ca 0.04 -0.90 -0.43 0.00 0.00 0.00 0.00 46.02 44.74 3jwn n GLY 57 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3jwn s THR 58 N -0.54 4.30 -0.72 2.61 2.01 -0.99 -4.32 115.64 117.99 3jwn s THR 58 Ca 0.00 0.73 0.14 0.00 0.31 0.00 0.00 61.69 62.87 3jwn s THR 58 Cb 0.00 -4.56 -0.13 0.00 0.01 0.00 0.00 72.50 67.82 3jwn s THR 58 CO 0.00 -1.06 0.60 -1.54 -0.69 0.00 0.00 174.62 171.93 3jwn n SER 59 N 7.67 0.74 -3.86 3.53 3.41 -0.66 -4.83 113.62 119.63 3jwn n SER 59 Ca 0.06 -0.87 -0.11 0.00 -0.26 0.00 0.00 58.87 57.69 3jwn n SER 59 Cb 0.48 0.94 -0.11 0.00 -0.26 0.00 0.00 64.21 65.26 3jwn n SER 59 CO 0.00 0.00 0.00 -0.13 -0.16 0.00 0.00 175.04 174.75 3jwn s ARG 60 N -2.21 0.40 -0.04 4.33 0.52 -0.96 -0.60 118.95 120.38 3jwn s ARG 60 Ca 0.06 -0.22 0.04 0.00 -0.52 0.00 0.00 55.73 55.09 3jwn s ARG 60 Cb 0.10 0.17 -0.00 0.00 0.52 0.00 0.00 34.95 35.74 3jwn s ARG 60 CO 0.53 -0.09 -0.16 0.08 0.02 0.00 0.00 175.30 175.69 3jwn s VAL 61 N -0.96 1.32 -0.25 3.52 1.01 -0.68 -2.26 120.40 122.11 3jwn s VAL 61 Ca -0.10 -0.65 -0.03 0.00 0.00 0.00 0.00 61.98 61.20 3jwn s VAL 61 Cb -0.06 -1.14 0.02 0.00 0.00 0.00 0.00 36.38 35.20 3jwn s VAL 61 CO 0.01 0.38 -0.05 -0.89 0.00 0.00 0.00 175.10 174.56 3jwn s THR 62 N 0.09 3.06 0.16 3.92 2.01 -0.15 -1.23 115.64 123.49 3jwn s THR 62 Ca -0.04 -0.88 -0.23 0.00 0.31 0.00 0.00 61.69 60.85 3jwn s THR 62 Cb -0.11 -2.51 -0.08 0.00 0.01 0.00 0.00 72.50 69.81 3jwn s THR 62 CO 0.02 0.24 0.72 0.00 -0.69 0.00 0.00 174.62 174.91 3jwn s ALA 63 N 1.37 3.47 -0.17 7.40 0.00 0.19 -1.29 121.76 132.74 3jwn s ALA 63 Ca 0.02 0.25 0.00 0.00 0.00 0.00 0.00 51.96 52.23 3jwn s ALA 63 Cb -0.16 -2.86 0.04 0.00 0.00 0.00 0.00 23.12 20.14 3jwn s ALA 63 CO -0.04 0.32 -0.08 0.45 0.00 0.00 0.00 175.76 176.41 3jwn s SER 64 N -1.24 2.95 -0.14 0.00 0.15 0.19 -1.15 113.70 114.45 3jwn s SER 64 Ca 0.36 -0.68 -0.12 0.00 0.70 0.00 0.00 55.95 56.20 3jwn s SER 64 Cb -0.21 -1.05 -0.05 0.00 -1.71 0.00 0.00 66.02 63.00 3jwn s SER 64 CO 0.24 -0.15 0.25 -0.36 1.20 0.00 0.00 173.24 174.42 3jwn s PHE 65 N 1.54 3.50 0.07 3.44 0.08 -0.43 -2.22 117.98 123.96 3jwn s PHE 65 Ca 0.01 0.58 0.04 0.00 0.12 0.00 0.00 56.93 57.68 3jwn s PHE 65 Cb -0.15 -2.24 -0.03 0.00 -0.57 0.00 0.00 43.02 40.04 3jwn s PHE 65 CO -0.08 0.37 -0.12 0.45 -0.10 0.00 0.00 175.22 175.75 3jwn s SER 66 N 0.03 1.40 0.00 1.36 0.15 0.12 0.25 113.70 117.01 3jwn s SER 66 Ca 0.15 -0.64 0.00 0.00 0.70 0.00 0.00 55.95 56.17 3jwn s SER 66 Cb -0.13 -0.01 0.00 0.00 -1.71 0.00 0.00 66.02 64.17 3jwn s SER 66 CO 0.04 -0.15 0.00 0.61 1.20 0.00 0.00 173.24 174.94 3jwn n GLY 67 N 1.18 2.67 3.67 9.45 0.00 -1.26 -0.86 105.19 120.04 3jwn n GLY 67 Ca -0.21 -0.65 -0.42 0.00 0.00 0.00 0.00 46.02 44.74 3jwn n GLY 67 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3jwn s ALA 68 N -2.00 3.62 0.50 4.61 0.00 -1.26 -4.73 121.76 122.49 3jwn s ALA 68 Ca 0.00 0.72 0.08 0.00 0.00 0.00 0.00 51.96 52.76 3jwn s ALA 68 Cb 0.00 -3.64 0.04 0.00 0.00 0.00 0.00 23.12 19.52 3jwn s ALA 68 CO 0.00 -1.13 0.57 0.00 0.00 0.00 0.00 175.76 175.19 3jwn s ALA 69 N 3.25 4.47 0.16 0.00 0.00 -1.26 -0.97 121.76 127.40 3jwn s ALA 69 Ca 0.62 -1.80 0.01 0.00 0.00 0.00 0.00 51.96 50.80 3jwn s ALA 69 Cb -0.28 -1.22 -0.00 0.00 0.00 0.00 0.00 23.12 21.62 3jwn s ALA 69 CO 0.23 -0.51 0.05 -0.40 0.00 0.00 0.00 175.76 175.12 3jwn n ASP 70 N -1.90 1.29 0.31 0.00 5.68 -0.94 -4.46 116.55 116.54 3jwn n ASP 70 Ca 0.08 -1.82 0.21 0.00 -0.50 0.00 0.00 54.79 52.76 3jwn n ASP 70 Cb 0.62 0.35 1.02 0.00 -1.14 0.00 0.00 41.12 41.96 3jwn n ASP 70 CO 0.00 0.00 0.00 0.77 -1.33 0.00 0.00 177.20 176.64 3jwn h SER 71 N 0.58 0.00 1.11 -1.12 4.64 -2.01 -0.19 113.55 116.57 3jwn h SER 71 Ca -0.13 0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 61.14 3jwn h SER 71 Cb 0.46 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.54 3jwn h SER 71 CO 0.20 0.00 -0.28 0.71 -0.87 0.00 0.00 176.83 176.59 3jwn h THR 72 N 0.00 0.60 0.00 2.95 1.35 -2.01 -3.47 112.91 112.34 3jwn h THR 72 Ca 0.00 -1.37 0.00 0.00 -0.55 0.00 0.00 66.41 64.49 3jwn h THR 72 Cb 0.19 1.93 0.00 0.00 -1.73 0.00 0.00 68.15 68.54 3jwn h THR 72 CO 0.00 0.27 0.00 0.61 -0.25 0.00 0.00 175.52 176.15 3jwn n GLY 73 N 0.45 2.70 3.55 5.82 0.00 -0.08 -5.07 105.19 112.56 3jwn n GLY 73 Ca 0.01 -0.69 -0.31 0.00 0.00 0.00 0.00 46.02 45.03 3jwn n GLY 73 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3jwn s TYR 74 N -1.03 -0.01 0.05 1.61 2.02 -1.26 -4.54 117.35 114.19 3jwn s TYR 74 Ca 0.00 0.39 -0.30 0.00 -0.37 0.00 0.00 57.07 56.78 3jwn s TYR 74 Cb 0.00 -3.44 -0.05 0.00 -0.40 0.00 0.00 41.96 38.07 3jwn s TYR 74 CO 0.00 -4.20 1.09 0.71 -1.57 0.00 0.00 175.55 171.57 3jwn s TYR 75 N -2.95 3.56 0.46 2.71 2.02 -0.49 -2.21 117.35 120.44 3jwn s TYR 75 Ca 0.72 1.52 -0.24 0.00 -0.37 0.00 0.00 57.07 58.69 3jwn s TYR 75 Cb -0.08 -3.26 -0.07 0.00 -0.40 0.00 0.00 41.96 38.14 3jwn s TYR 75 CO 0.56 -0.62 1.31 0.21 -1.57 0.00 0.00 175.55 175.44 3jwn s LYS 76 N 0.88 3.68 -0.30 -0.62 2.20 -0.14 -1.67 119.74 123.77 3jwn s LYS 76 Ca 0.55 2.15 -0.25 0.00 -0.36 0.00 0.00 55.97 58.06 3jwn s LYS 76 Cb -0.26 -2.56 0.00 0.00 -1.51 0.00 0.00 37.83 33.51 3jwn s LYS 76 CO 0.29 -0.73 0.85 1.21 -0.36 0.00 0.00 175.35 176.61 3jwn s ASN 77 N -0.86 6.74 0.29 1.43 2.47 -1.26 -4.76 114.94 119.00 3jwn s ASN 77 Ca 0.62 0.78 0.25 0.00 0.42 0.00 0.00 52.86 54.94 3jwn s ASN 77 Cb -0.38 -2.44 0.72 0.00 -1.45 0.00 0.00 41.25 37.70 3jwn s ASN 77 CO 0.47 -0.65 1.73 1.56 -3.72 0.00 0.00 177.10 176.50 3jwn h GLN 78 N 8.05 0.00 -7.58 0.43 1.08 -0.46 -3.46 115.11 113.18 3jwn h GLN 78 Ca -0.23 0.00 -0.43 0.00 -1.45 0.00 0.00 58.65 56.53 3jwn h GLN 78 Cb 1.09 0.00 0.17 0.00 -0.05 0.00 0.00 27.48 28.69 3jwn h GLN 78 CO 0.91 0.00 0.27 0.20 -0.95 0.00 0.00 178.83 179.26 3jwn s GLY 79 N -3.78 1.66 0.29 3.46 0.00 -1.20 -4.84 107.32 102.91 3jwn s GLY 79 Ca 0.09 -0.98 0.14 0.00 0.00 0.00 0.00 44.72 43.97 3jwn s GLY 79 CO 0.60 -0.19 1.57 -0.91 0.00 0.00 0.00 173.10 174.17 3jwn h THR 80 N -2.05 1.16 -3.45 0.90 1.35 -1.79 -3.46 112.91 105.57 3jwn h THR 80 Ca -0.46 -2.12 -0.57 0.00 -0.55 0.00 0.00 66.41 62.71 3jwn h THR 80 Cb 1.28 2.23 0.13 0.00 -1.73 0.00 0.00 68.15 70.06 3jwn h THR 80 CO 0.40 0.55 0.34 0.00 -0.25 0.00 0.00 175.52 176.56 3jwn n ALA 81 N -2.32 0.78 -2.53 6.62 0.00 -0.79 -4.74 120.51 117.53 3jwn n ALA 81 Ca -0.00 0.19 -0.24 0.00 0.00 0.00 0.00 53.44 53.39 3jwn n ALA 81 Cb 0.65 -2.19 -0.09 0.00 0.00 0.00 0.00 19.45 17.82 3jwn n ALA 81 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 3jwn s GLN 82 N -2.31 1.89 -1.42 0.00 -0.21 -1.26 -4.67 119.66 111.68 3jwn s GLN 82 Ca 0.65 -1.73 -0.06 0.00 0.02 0.00 0.00 55.36 54.24 3jwn s GLN 82 Cb -0.50 -1.86 0.03 0.00 1.00 0.00 0.00 33.01 31.69 3jwn s GLN 82 CO 0.55 0.27 0.51 0.09 -2.12 0.00 0.00 175.29 174.59 3jwn n ASN 83 N -0.76 -4.97 -3.85 5.90 4.13 -1.26 -2.16 115.26 112.29 3jwn n ASN 83 Ca -0.05 -0.30 -0.16 0.00 1.68 0.00 0.00 54.58 55.75 3jwn n ASN 83 Cb 0.61 -4.06 -0.16 0.00 -1.54 0.00 0.00 39.78 34.64 3jwn n ASN 83 CO 0.00 0.00 0.00 -0.51 0.28 0.00 0.00 177.26 177.03 3jwn s ILE 84 N -3.04 0.21 0.21 2.41 2.07 -1.26 -4.35 121.20 117.45 3jwn s ILE 84 Ca 0.32 0.02 0.06 0.00 -1.41 0.00 0.00 60.65 59.64 3jwn s ILE 84 Cb -0.16 -0.26 -0.05 0.00 0.13 0.00 0.00 42.46 42.12 3jwn s ILE 84 CO 0.40 0.13 -0.09 -1.10 -1.91 0.00 0.00 174.94 172.37 3jwn s GLN 85 N 0.72 1.32 -0.12 3.50 1.11 0.13 -4.10 119.66 122.22 3jwn s GLN 85 Ca -0.07 -1.62 -0.02 0.00 0.01 0.00 0.00 55.36 53.65 3jwn s GLN 85 Cb -0.10 -0.91 -0.03 0.00 -1.01 0.00 0.00 33.01 30.95 3jwn s GLN 85 CO -0.01 0.07 -0.03 -0.51 0.01 0.00 0.00 175.29 174.81 3jwn s LEU 86 N -3.31 3.33 -0.07 2.90 2.01 -0.67 0.02 118.68 122.89 3jwn s LEU 86 Ca 0.24 -0.03 0.04 0.00 0.01 0.00 0.00 54.13 54.39 3jwn s LEU 86 Cb 0.02 -1.77 -0.02 0.00 0.01 0.00 0.00 46.19 44.43 3jwn s LEU 86 CO 0.07 0.27 -0.19 -0.70 1.01 0.00 0.00 176.35 176.81 3jwn s GLU 87 N -0.23 2.73 -0.11 1.70 2.12 -0.01 -1.40 118.70 123.50 3jwn s GLU 87 Ca 0.04 -0.78 0.02 0.00 0.36 0.00 0.00 54.97 54.61 3jwn s GLU 87 Cb -0.13 -2.35 -0.01 0.00 0.26 0.00 0.00 34.13 31.91 3jwn s GLU 87 CO 0.02 0.42 -0.19 -1.17 -0.54 0.00 0.00 175.26 173.80 3jwn s LEU 88 N -0.23 2.37 0.29 2.70 2.96 -1.26 -2.10 118.68 123.41 3jwn s LEU 88 Ca -0.00 -0.45 0.03 0.00 -0.22 0.00 0.00 54.13 53.49 3jwn s LEU 88 Cb -0.13 -1.50 -0.06 0.00 0.50 0.00 0.00 46.19 45.00 3jwn s LEU 88 CO 0.03 0.17 0.05 -1.10 -1.32 0.00 0.00 176.35 174.18 3jwn s GLN 89 N 0.29 1.54 0.00 1.98 -0.21 -0.43 -0.05 119.66 122.78 3jwn s GLN 89 Ca -0.14 -1.83 0.00 0.00 0.02 0.00 0.00 55.36 53.41 3jwn s GLN 89 Cb -0.17 -0.73 0.00 0.00 1.00 0.00 0.00 33.01 33.11 3jwn s GLN 89 CO 0.07 -0.17 0.00 -0.40 -2.12 0.00 0.00 175.29 172.67 3jwn n ASP 90 N -0.59 0.00 -0.50 5.90 5.68 -1.03 -1.60 116.55 124.41 3jwn n ASP 90 Ca -0.03 0.00 0.07 0.00 -0.50 0.00 0.00 54.79 54.33 3jwn n ASP 90 Cb 0.66 0.00 0.16 0.00 -1.14 0.00 0.00 41.12 40.79 3jwn n ASP 90 CO 0.00 0.00 0.00 0.47 -1.33 0.00 0.00 177.20 176.34 3jwn n ASP 91 N 0.00 1.76 -0.52 -1.12 8.00 -1.21 -3.92 116.55 119.54 3jwn n ASP 91 Ca 0.00 -3.35 0.03 0.00 0.71 0.00 0.00 54.79 52.18 3jwn n ASP 91 Cb 0.00 -0.46 0.04 0.00 -0.02 0.00 0.00 41.12 40.69 3jwn n ASP 91 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 3jwn n SER 92 N -1.01 0.74 -2.02 -2.24 7.64 -1.26 -5.02 113.62 110.45 3jwn n SER 92 Ca 0.16 -2.34 -0.12 0.00 1.01 0.00 0.00 58.87 57.57 3jwn n SER 92 Cb 0.72 -0.28 0.04 0.00 -1.01 0.00 0.00 64.21 63.67 3jwn n SER 92 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3jwn n GLY 93 N -0.33 0.13 3.12 0.23 0.00 -1.26 -5.04 105.19 102.04 3jwn n GLY 93 Ca 0.05 -0.21 -0.33 0.00 0.00 0.00 0.00 46.02 45.53 3jwn n GLY 93 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3jwn s ASN 94 N -3.08 3.44 0.04 1.61 0.01 -1.26 -5.01 114.94 110.69 3jwn s ASN 94 Ca 0.27 -0.77 -0.30 0.00 -0.71 0.00 0.00 52.86 51.34 3jwn s ASN 94 Cb -0.12 -1.51 -0.05 0.00 0.41 0.00 0.00 41.25 39.98 3jwn s ASN 94 CO 0.33 -0.04 1.22 -0.89 -1.51 0.00 0.00 177.10 176.22 3jwn s THR 95 N 1.27 4.02 -0.95 1.60 2.01 -1.26 -2.48 115.64 119.85 3jwn s THR 95 Ca 0.03 1.43 -0.00 0.00 0.31 0.00 0.00 61.69 63.45 3jwn s THR 95 Cb -0.14 -3.92 0.31 0.00 0.01 0.00 0.00 72.50 68.76 3jwn s THR 95 CO -0.11 0.08 1.53 0.18 -0.69 0.00 0.00 174.62 175.61 3jwn n LEU 96 N 4.25 6.44 -4.73 4.42 4.77 0.92 -4.98 117.00 128.09 3jwn n LEU 96 Ca 0.10 -5.39 -0.30 0.00 -0.03 0.00 0.00 56.01 50.38 3jwn n LEU 96 Cb 0.46 -1.07 0.12 0.00 -2.33 0.00 0.00 43.42 40.60 3jwn n LEU 96 CO 0.56 2.00 0.68 0.20 -1.33 0.00 0.00 177.39 179.49 3jwn s ASN 97 N -1.86 3.78 0.11 -1.43 0.01 -1.26 -4.69 114.94 109.59 3jwn s ASN 97 Ca 0.38 1.76 -0.36 0.00 -0.71 0.00 0.00 52.86 53.93 3jwn s ASN 97 Cb 0.16 -2.41 -0.16 0.00 0.41 0.00 0.00 41.25 39.25 3jwn s ASN 97 CO -0.06 -2.48 1.31 1.07 -1.51 0.00 0.00 177.10 175.43 3jwn n THR 98 N -3.81 0.18 0.00 1.60 5.66 -1.26 -1.38 114.28 115.27 3jwn n THR 98 Ca 0.09 -0.05 0.00 0.00 -3.05 0.00 0.00 64.05 61.04 3jwn n THR 98 Cb 0.54 -0.84 0.00 0.00 -1.55 0.00 0.00 70.33 68.48 3jwn n THR 98 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3jwn n GLY 99 N 2.44 2.73 3.75 1.09 0.00 0.14 -4.99 105.19 110.35 3jwn n GLY 99 Ca 0.18 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.88 3jwn n GLY 99 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3jwn s ALA 100 N -2.76 2.20 0.03 4.61 0.00 -0.48 -4.68 121.76 120.68 3jwn s ALA 100 Ca 0.00 0.45 0.03 0.00 0.00 0.00 0.00 51.96 52.44 3jwn s ALA 100 Cb 0.00 -3.33 -0.02 0.00 0.00 0.00 0.00 23.12 19.77 3jwn s ALA 100 CO 0.00 -1.76 -0.09 0.95 0.00 0.00 0.00 175.76 174.86 3jwn s THR 101 N -2.61 0.65 -0.01 0.00 -4.23 -1.26 -1.32 115.64 106.86 3jwn s THR 101 Ca 0.65 -0.85 0.04 0.00 -1.18 0.00 0.00 61.69 60.35 3jwn s THR 101 Cb -0.20 -0.65 -0.01 0.00 1.34 0.00 0.00 72.50 72.98 3jwn s THR 101 CO 0.51 -0.17 -0.13 -0.75 -0.54 0.00 0.00 174.62 173.54 3jwn s LYS 102 N -1.12 1.09 -0.07 3.99 2.20 -0.30 -4.97 119.74 120.56 3jwn s LYS 102 Ca -0.04 -0.48 0.03 0.00 -0.36 0.00 0.00 55.97 55.12 3jwn s LYS 102 Cb -0.08 -1.05 -0.02 0.00 -1.51 0.00 0.00 37.83 35.17 3jwn s LYS 102 CO 0.01 0.28 -0.16 0.99 -0.36 0.00 0.00 175.35 176.11 3jwn s THR 103 N -0.29 2.87 0.13 3.43 2.01 -1.26 0.56 115.64 123.09 3jwn s THR 103 Ca 0.05 -0.77 0.07 0.00 0.31 0.00 0.00 61.69 61.35 3jwn s THR 103 Cb -0.05 -2.13 -0.04 0.00 0.01 0.00 0.00 72.50 70.29 3jwn s THR 103 CO -0.00 0.57 -0.17 0.68 -0.69 0.00 0.00 174.62 175.01 3jwn s VAL 104 N -0.33 1.57 0.18 3.82 -7.23 -0.37 -5.00 120.40 113.04 3jwn s VAL 104 Ca 0.03 -1.73 -0.30 0.00 -1.81 0.00 0.00 61.98 58.17 3jwn s VAL 104 Cb -0.13 -1.62 -0.07 0.00 0.56 0.00 0.00 36.38 35.12 3jwn s VAL 104 CO 0.02 -0.30 0.98 -1.10 -0.31 0.00 0.00 175.10 174.40 3jwn s GLN 105 N -2.51 4.74 -0.01 4.82 -1.52 -1.26 -1.68 119.66 122.23 3jwn s GLN 105 Ca 0.10 1.53 -0.30 0.00 -1.95 0.00 0.00 55.36 54.74 3jwn s GLN 105 Cb -0.06 -3.31 -0.04 0.00 -0.22 0.00 0.00 33.01 29.37 3jwn s GLN 105 CO 0.05 0.30 1.12 0.08 -0.25 0.00 0.00 175.29 176.59 3jwn s VAL 106 N -0.55 4.39 -0.26 1.09 1.01 0.23 -4.76 120.40 121.55 3jwn s VAL 106 Ca 0.45 1.71 -0.29 0.00 0.00 0.00 0.00 61.98 63.85 3jwn s VAL 106 Cb -0.26 -4.10 -0.00 0.00 0.00 0.00 0.00 36.38 32.02 3jwn s VAL 106 CO 0.32 0.08 1.31 -0.62 0.00 0.00 0.00 175.10 176.19 3jwn s ASP 107 N 1.18 6.72 0.13 3.32 3.68 -0.30 -4.91 116.67 126.48 3jwn s ASP 107 Ca 0.55 1.35 -0.14 0.00 2.13 0.00 0.00 52.55 56.45 3jwn s ASP 107 Cb -0.25 -2.54 -0.03 0.00 -1.45 0.00 0.00 42.92 38.66 3jwn s ASP 107 CO 0.25 -1.01 1.53 -0.78 0.13 0.00 0.00 175.17 175.29 3jwn h ASP 108 N 9.10 0.79 -0.84 -0.34 3.58 -1.94 0.14 116.42 126.91 3jwn h ASP 108 Ca -0.27 -0.37 0.06 0.00 0.42 0.00 0.00 57.03 56.88 3jwn h ASP 108 Cb 1.10 -0.22 -0.06 0.00 1.72 0.00 0.00 39.33 41.88 3jwn h ASP 108 CO 1.02 0.97 0.51 0.77 -2.88 0.00 0.00 179.24 179.63 3jwn h SER 109 N 0.59 0.80 0.18 2.28 4.64 -1.96 -2.94 113.55 117.14 3jwn h SER 109 Ca 0.10 0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.44 3jwn h SER 109 Cb 0.63 -0.15 0.00 0.00 -0.31 0.00 0.00 62.40 62.57 3jwn h SER 109 CO 0.04 0.51 -1.05 -1.54 -0.87 0.00 0.00 176.83 173.92 3jwn n SER 110 N -4.64 0.72 -3.32 4.97 3.41 -1.17 -4.99 113.62 108.59 3jwn n SER 110 Ca 0.12 -0.58 -0.19 0.00 -0.26 0.00 0.00 58.87 57.96 3jwn n SER 110 Cb 0.18 0.96 0.08 0.00 -0.26 0.00 0.00 64.21 65.17 3jwn n SER 110 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3jwn n GLN 111 N -1.70 -6.75 -3.49 4.33 1.13 0.47 -4.77 117.38 106.59 3jwn n GLN 111 Ca 0.03 0.78 -0.12 0.00 -1.94 0.00 0.00 57.00 55.75 3jwn n GLN 111 Cb 0.38 -5.65 -0.04 0.00 0.11 0.00 0.00 30.24 25.05 3jwn n GLN 111 CO 0.00 0.00 0.00 -1.54 -1.44 0.00 0.00 177.06 174.08 3jwn s SER 112 N -3.83 -0.51 0.05 1.08 1.04 -1.09 -0.80 113.70 109.64 3jwn s SER 112 Ca 0.25 0.25 0.05 0.00 0.48 0.00 0.00 55.95 56.98 3jwn s SER 112 Cb -0.11 0.48 -0.02 0.00 0.10 0.00 0.00 66.02 66.47 3jwn s SER 112 CO 0.68 -0.69 -0.14 0.00 0.98 0.00 0.00 173.24 174.08 3jwn s ALA 113 N -2.51 1.12 0.01 5.32 0.00 -0.11 -1.15 121.76 124.44 3jwn s ALA 113 Ca -0.02 -0.88 0.01 0.00 0.00 0.00 0.00 51.96 51.08 3jwn s ALA 113 Cb -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 23.12 22.97 3jwn s ALA 113 CO -0.04 0.18 -0.05 -3.38 0.00 0.00 0.00 175.76 172.48 3jwn s HIS 114 N -1.04 0.41 -0.32 0.00 -3.43 -1.26 -1.14 115.29 108.51 3jwn s HIS 114 Ca -0.01 -0.16 -0.10 0.00 -0.80 0.00 0.00 55.06 53.99 3jwn s HIS 114 Cb -0.09 -0.26 -0.01 0.00 -1.43 0.00 0.00 32.58 30.79 3jwn s HIS 114 CO 0.02 -0.03 0.17 -0.06 -2.00 0.00 0.00 174.74 172.84 3jwn s PHE 115 N -0.36 3.19 -0.56 0.38 0.08 -0.23 -4.99 117.98 115.49 3jwn s PHE 115 Ca -0.01 -0.52 -0.23 0.00 0.12 0.00 0.00 56.93 56.28 3jwn s PHE 115 Cb -0.03 -2.38 0.05 0.00 -0.57 0.00 0.00 43.02 40.08 3jwn s PHE 115 CO -0.00 -0.45 0.91 -1.25 -0.10 0.00 0.00 175.22 174.33 3jwn s PRO 116 N 1.63 3.28 0.28 0.24 0.04 -1.26 -1.82 135.00 137.39 3jwn s PRO 116 Ca 0.05 -0.39 0.10 0.00 0.04 0.00 0.00 61.00 60.80 3jwn s PRO 116 Cb -0.17 -4.08 -0.05 0.00 0.04 0.00 0.00 34.50 30.25 3jwn s PRO 116 CO 0.07 -1.49 -0.07 -0.51 0.04 0.00 0.00 177.00 175.04 3jwn s LEU 117 N 3.80 2.95 0.01 -3.56 1.43 -0.30 -3.31 118.68 119.71 3jwn s LEU 117 Ca 0.28 -0.82 0.01 0.00 -1.03 0.00 0.00 54.13 52.57 3jwn s LEU 117 Cb -0.14 -1.45 -0.01 0.00 0.03 0.00 0.00 46.19 44.62 3jwn s LEU 117 CO 0.17 -0.01 -0.04 0.00 0.23 0.00 0.00 176.35 176.70 3jwn s GLN 118 N -3.62 0.34 -0.01 1.70 -2.07 -0.63 -0.03 119.66 115.33 3jwn s GLN 118 Ca 0.31 -0.29 0.04 0.00 -1.82 0.00 0.00 55.36 53.61 3jwn s GLN 118 Cb -0.05 -0.25 -0.01 0.00 -1.09 0.00 0.00 33.01 31.61 3jwn s GLN 118 CO 0.18 0.06 -0.15 0.08 -1.32 0.00 0.00 175.29 174.14 3jwn s VAL 119 N -0.45 1.18 0.10 3.63 1.01 -0.22 -1.31 120.40 124.34 3jwn s VAL 119 Ca -0.02 -0.63 -0.05 0.00 0.00 0.00 0.00 61.98 61.28 3jwn s VAL 119 Cb -0.04 -0.99 -0.02 0.00 0.00 0.00 0.00 36.38 35.33 3jwn s VAL 119 CO -0.00 0.33 0.11 0.00 0.00 0.00 0.00 175.10 175.54 3jwn s ARG 120 N -0.30 0.84 0.15 2.72 1.70 -0.89 -0.35 118.95 122.81 3jwn s ARG 120 Ca 0.05 -1.17 -0.07 0.00 -0.47 0.00 0.00 55.73 54.07 3jwn s ARG 120 Cb -0.06 0.29 -0.06 0.00 -0.57 0.00 0.00 34.95 34.54 3jwn s ARG 120 CO -0.00 -0.24 0.41 0.00 -1.08 0.00 0.00 175.30 174.39 3jwn s ALA 121 N -3.93 3.74 0.10 7.88 0.00 -1.26 -0.83 121.76 127.45 3jwn s ALA 121 Ca 0.11 -0.47 -0.12 0.00 0.00 0.00 0.00 51.96 51.48 3jwn s ALA 121 Cb 0.06 -2.21 0.01 0.00 0.00 0.00 0.00 23.12 20.98 3jwn s ALA 121 CO -0.06 0.62 0.28 -0.48 0.00 0.00 0.00 175.76 176.12 3jwn s LEU 122 N -2.57 0.99 -0.27 0.00 2.34 0.10 -0.99 118.68 118.30 3jwn s LEU 122 Ca 0.41 -0.50 0.02 0.00 0.06 0.00 0.00 54.13 54.12 3jwn s LEU 122 Cb -0.12 1.37 0.07 0.00 -0.56 0.00 0.00 46.19 46.95 3jwn s LEU 122 CO 0.23 -0.77 -0.06 0.28 -1.06 0.00 0.00 176.35 174.97 3jwn s THR 123 N -3.79 1.91 0.06 5.48 -1.32 0.38 0.20 115.64 118.57 3jwn s THR 123 Ca 0.04 -1.59 -0.19 0.00 -1.21 0.00 0.00 61.69 58.73 3jwn s THR 123 Cb 0.03 -2.15 -0.11 0.00 -1.51 0.00 0.00 72.50 68.76 3jwn s THR 123 CO -0.11 -0.17 1.43 0.58 -2.21 0.00 0.00 174.62 174.14 3jwn h VAL 124 N 6.70 1.30 0.00 5.08 2.07 -1.85 0.29 116.25 129.85 3jwn h VAL 124 Ca -0.16 -1.13 0.00 0.00 0.82 0.00 0.00 66.70 66.23 3jwn h VAL 124 Cb 1.05 1.64 0.00 0.00 -1.52 0.00 0.00 31.29 32.45 3jwn h VAL 124 CO 0.45 0.34 -1.05 0.59 0.02 0.00 0.00 177.57 177.93 3jwn n ASN 125 N -4.58 0.61 0.00 0.57 3.02 -1.26 -2.75 115.26 110.87 3jwn n ASN 125 Ca -0.05 -0.08 0.00 0.00 -0.03 0.00 0.00 54.58 54.42 3jwn n ASN 125 Cb 0.31 0.76 0.00 0.00 -0.61 0.00 0.00 39.78 40.24 3jwn n ASN 125 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3jwn n GLY 126 N 1.33 -0.37 2.05 7.41 0.00 -1.23 -4.16 105.19 110.21 3jwn n GLY 126 Ca 0.01 -1.80 -0.07 0.00 0.00 0.00 0.00 46.02 44.16 3jwn n GLY 126 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3jwn n GLY 127 N -0.39 0.29 3.67 -0.02 0.00 0.17 -4.88 105.19 104.02 3jwn n GLY 127 Ca 0.00 -0.31 -0.42 0.00 0.00 0.00 0.00 46.02 45.29 3jwn n GLY 127 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3jwn s ALA 128 N -3.12 3.64 0.55 4.61 0.00 -0.98 -4.65 121.76 121.80 3jwn s ALA 128 Ca 0.10 1.16 0.03 0.00 0.00 0.00 0.00 51.96 53.25 3jwn s ALA 128 Cb -0.04 -3.76 0.04 0.00 0.00 0.00 0.00 23.12 19.36 3jwn s ALA 128 CO 0.26 -1.34 0.76 0.95 0.00 0.00 0.00 175.76 176.39 3jwn s THR 129 N 3.63 2.63 0.61 0.00 -4.23 -0.92 -4.73 115.64 112.64 3jwn s THR 129 Ca 0.78 -0.75 -0.18 0.00 -1.18 0.00 0.00 61.69 60.36 3jwn s THR 129 Cb -0.39 -2.88 -0.03 0.00 1.34 0.00 0.00 72.50 70.55 3jwn s THR 129 CO 0.34 0.00 1.20 -1.58 -0.54 0.00 0.00 174.62 174.04 3jwn s GLN 130 N -4.71 2.88 0.00 3.99 0.74 -1.26 -4.01 119.66 117.29 3jwn s GLN 130 Ca 0.58 1.80 0.00 0.00 0.05 0.00 0.00 55.36 57.79 3jwn s GLN 130 Cb -0.09 -1.92 0.00 0.00 1.10 0.00 0.00 33.01 32.10 3jwn s GLN 130 CO 0.38 -1.27 0.00 0.41 -0.55 0.00 0.00 175.29 174.26 3jwn n GLY 131 N 0.45 -0.33 3.88 2.59 0.00 -1.26 -4.02 105.19 106.49 3jwn n GLY 131 Ca 0.13 -1.69 -0.30 0.00 0.00 0.00 0.00 46.02 44.17 3jwn n GLY 131 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3jwn s THR 132 N -1.72 4.80 -0.25 2.61 -4.23 -1.26 -4.40 115.64 111.19 3jwn s THR 132 Ca 0.00 0.58 -0.01 0.00 -1.18 0.00 0.00 61.69 61.08 3jwn s THR 132 Cb 0.00 -3.74 0.03 0.00 1.34 0.00 0.00 72.50 70.12 3jwn s THR 132 CO 0.00 -0.54 -0.07 -0.63 -0.54 0.00 0.00 174.62 172.84 3jwn s ILE 133 N -2.39 2.82 -0.04 2.99 1.01 -1.26 -1.89 121.20 122.43 3jwn s ILE 133 Ca 0.51 -1.03 0.00 0.00 0.00 0.00 0.00 60.65 60.13 3jwn s ILE 133 Cb -0.10 -2.43 0.03 0.00 0.01 0.00 0.00 42.46 39.96 3jwn s ILE 133 CO 0.32 0.21 -0.01 -1.10 0.00 0.00 0.00 174.94 174.36 3jwn s GLN 134 N 1.32 0.54 -0.27 2.79 1.11 -1.26 -4.84 119.66 119.05 3jwn s GLN 134 Ca 0.00 0.03 -0.25 0.00 0.01 0.00 0.00 55.36 55.15 3jwn s GLN 134 Cb -0.17 -0.71 0.07 0.00 -1.01 0.00 0.00 33.01 31.20 3jwn s GLN 134 CO -0.05 -0.16 0.75 0.00 0.01 0.00 0.00 175.29 175.84 3jwn s ALA 135 N 1.21 -1.80 -0.16 6.09 0.00 -1.26 0.37 121.76 126.21 3jwn s ALA 135 Ca -0.07 2.00 -0.00 0.00 0.00 0.00 0.00 51.96 53.89 3jwn s ALA 135 Cb -0.14 -1.18 0.04 0.00 0.00 0.00 0.00 23.12 21.84 3jwn s ALA 135 CO -0.02 -0.33 -0.07 0.54 0.00 0.00 0.00 175.76 175.88 3jwn s VAL 136 N 0.33 1.19 -0.36 0.00 0.11 -1.26 -5.08 120.40 115.34 3jwn s VAL 136 Ca 0.00 -0.60 -0.16 0.00 -2.93 0.00 0.00 61.98 58.29 3jwn s VAL 136 Cb -0.05 -1.30 -0.00 0.00 -1.53 0.00 0.00 36.38 33.50 3jwn s VAL 136 CO 0.01 0.21 0.38 -0.63 -3.33 0.00 0.00 175.10 171.74 3jwn s ILE 137 N 1.61 5.14 0.18 7.04 1.01 -1.26 -4.70 121.20 130.22 3jwn s ILE 137 Ca 0.02 -0.04 -0.25 0.00 0.00 0.00 0.00 60.65 60.38 3jwn s ILE 137 Cb -0.15 -3.88 -0.08 0.00 0.01 0.00 0.00 42.46 38.36 3jwn s ILE 137 CO -0.08 -0.17 0.79 -0.44 0.00 0.00 0.00 174.94 175.04 3jwn s SER 138 N 1.75 7.38 -0.07 3.58 0.01 -0.04 -4.91 113.70 121.40 3jwn s SER 138 Ca 0.12 1.66 -0.03 0.00 1.31 0.00 0.00 55.95 59.01 3jwn s SER 138 Cb -0.17 -2.50 0.04 0.00 0.21 0.00 0.00 66.02 63.60 3jwn s SER 138 CO 0.12 0.18 0.15 -0.51 0.41 0.00 0.00 173.24 173.59 3jwn s ILE 139 N -1.21 -0.09 0.12 1.44 -1.16 -1.26 0.10 121.20 119.14 3jwn s ILE 139 Ca 0.37 0.22 0.10 0.00 -0.51 0.00 0.00 60.65 60.83 3jwn s ILE 139 Cb -0.23 -0.25 -0.04 0.00 0.61 0.00 0.00 42.46 42.56 3jwn s ILE 139 CO 0.26 0.09 -0.24 0.42 -2.81 0.00 0.00 174.94 172.66 3jwn s THR 140 N 1.41 1.98 -0.04 4.00 -4.23 -0.94 -4.94 115.64 112.87 3jwn s THR 140 Ca -0.07 -1.65 0.03 0.00 -1.18 0.00 0.00 61.69 58.82 3jwn s THR 140 Cb -0.12 -1.78 -0.03 0.00 1.34 0.00 0.00 72.50 71.92 3jwn s THR 140 CO -0.06 0.01 -0.09 -0.31 -0.54 0.00 0.00 174.62 173.63 3jwn s TYR 141 N -1.12 2.84 0.18 3.99 2.02 -1.26 -0.64 117.35 123.36 3jwn s TYR 141 Ca 0.10 -0.06 0.07 0.00 -0.37 0.00 0.00 57.07 56.82 3jwn s TYR 141 Cb -0.10 -1.65 -0.04 0.00 -0.40 0.00 0.00 41.96 39.77 3jwn s TYR 141 CO 0.05 0.30 0.02 0.95 -1.57 0.00 0.00 175.55 175.30 3jwn s THR 142 N -0.85 3.79 0.01 -0.71 -4.23 -0.41 -4.97 115.64 108.27 3jwn s THR 142 Ca 0.14 -1.44 0.06 0.00 -1.18 0.00 0.00 61.69 59.27 3jwn s THR 142 Cb -0.11 -2.92 -0.02 0.00 1.34 0.00 0.00 72.50 70.79 3jwn s THR 142 CO 0.03 -0.14 -0.19 -0.31 -0.54 0.00 0.00 174.62 173.46 3jwn s TYR 143 N -1.80 1.72 0.00 3.99 1.51 -1.26 -0.98 117.35 120.53 3jwn s TYR 143 Ca 0.28 -0.34 0.00 0.00 -1.01 0.00 0.00 57.07 56.00 3jwn s TYR 143 Cb -0.09 -1.07 0.00 0.00 -0.11 0.00 0.00 41.96 40.69 3jwn s TYR 143 CO 0.19 0.02 0.00 -1.13 -1.11 0.00 0.00 175.55 173.52