#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpu n SER 2 N 0.00 0.11 0.12 6.43 3.41 -1.26 -4.92 113.62 117.51 2kpu n SER 2 Ca 0.00 0.00 0.09 0.00 -0.26 0.00 0.00 58.87 58.70 2kpu n SER 2 Cb 0.00 0.00 0.46 0.00 -0.26 0.00 0.00 64.21 64.41 2kpu n SER 2 CO 0.00 0.00 0.00 1.67 -0.16 0.00 0.00 175.04 176.55 2kpu n GLN 3 N 0.00 0.12 0.03 4.33 7.27 -1.26 -1.14 117.38 126.74 2kpu n GLN 3 Ca 0.00 0.54 0.08 0.00 0.07 0.00 0.00 57.00 57.69 2kpu n GLN 3 Cb 0.00 -1.84 0.33 0.00 2.41 0.00 0.00 30.24 31.14 2kpu n GLN 3 CO 0.00 0.00 0.00 0.25 0.07 0.00 0.00 177.06 177.38 2kpu n THR 4 N -2.09 1.06 -4.37 1.69 -2.24 -1.26 -4.68 114.28 102.39 2kpu n THR 4 Ca -0.00 0.28 -0.19 0.00 -2.27 0.00 0.00 64.05 61.87 2kpu n THR 4 Cb 0.08 -1.11 -0.10 0.00 -2.10 0.00 0.00 70.33 67.11 2kpu n THR 4 CO 0.00 0.00 0.00 -0.22 -0.57 0.00 0.00 175.07 174.28 2kpu s LEU 5 N -3.37 2.43 0.45 3.22 2.96 -0.29 -5.13 118.68 118.94 2kpu s LEU 5 Ca 0.05 -1.14 -0.22 0.00 -0.22 0.00 0.00 54.13 52.60 2kpu s LEU 5 Cb 0.08 -0.52 -0.08 0.00 0.50 0.00 0.00 46.19 46.18 2kpu s LEU 5 CO 0.27 -0.35 1.09 -1.81 -1.32 0.00 0.00 176.35 174.23 2kpu s ASP 6 N -3.35 6.37 0.28 3.68 1.01 -1.26 -4.82 116.67 118.58 2kpu s ASP 6 Ca 0.26 2.11 -0.02 0.00 0.71 0.00 0.00 52.55 55.62 2kpu s ASP 6 Cb 0.03 -2.58 0.40 0.00 1.01 0.00 0.00 42.92 41.78 2kpu s ASP 6 CO 0.09 -0.76 1.85 -0.09 0.21 0.00 0.00 175.17 176.46 2kpu h ARG 7 N 2.02 0.89 -3.11 8.23 2.43 -1.90 -3.31 114.38 119.62 2kpu h ARG 7 Ca -0.49 -0.15 -0.62 0.00 -0.81 0.00 0.00 59.98 57.91 2kpu h ARG 7 Cb 1.23 -0.15 -0.40 0.00 -0.42 0.00 0.00 29.97 30.23 2kpu h ARG 7 CO 0.60 0.75 -0.71 0.16 -1.51 0.00 0.00 179.97 179.26 2kpu s ASP 8 N -6.52 3.83 0.63 -3.80 -4.77 -1.26 -3.14 116.67 101.64 2kpu s ASP 8 Ca -0.10 -2.69 -0.07 0.00 -3.30 0.00 0.00 52.55 46.40 2kpu s ASP 8 Cb 0.16 -1.18 0.02 0.00 -1.09 0.00 0.00 42.92 40.83 2kpu s ASP 8 CO 0.80 -0.26 0.95 -2.16 0.70 0.00 0.00 175.17 175.19 2kpu s PRO 9 N 0.24 2.72 -0.14 2.11 0.05 -0.96 -4.64 135.00 134.39 2kpu s PRO 9 Ca 0.17 -0.03 -0.07 0.00 0.05 0.00 0.00 61.00 61.12 2kpu s PRO 9 Cb -0.25 -2.22 -0.04 0.00 0.05 0.00 0.00 34.50 32.04 2kpu s PRO 9 CO -0.00 -0.87 0.12 0.99 0.05 0.00 0.00 177.00 177.29 2kpu s THR 10 N -3.09 5.34 -0.10 1.26 2.01 -1.26 0.09 115.64 119.88 2kpu s THR 10 Ca 0.56 0.15 -0.02 0.00 0.31 0.00 0.00 61.69 62.69 2kpu s THR 10 Cb -0.11 -3.35 -0.03 0.00 0.01 0.00 0.00 72.50 69.02 2kpu s THR 10 CO 0.46 0.57 -0.01 -0.76 -0.69 0.00 0.00 174.62 174.19 2kpu s LEU 11 N -0.65 3.50 -0.31 4.42 1.43 0.87 -4.93 118.68 123.02 2kpu s LEU 11 Ca 0.13 0.08 -0.07 0.00 -1.03 0.00 0.00 54.13 53.23 2kpu s LEU 11 Cb -0.12 -1.81 0.01 0.00 0.03 0.00 0.00 46.19 44.31 2kpu s LEU 11 CO 0.02 0.33 0.10 -0.89 0.23 0.00 0.00 176.35 176.15 2kpu s THR 12 N -0.61 4.05 0.35 5.49 2.01 -1.26 -1.04 115.64 124.63 2kpu s THR 12 Ca 0.10 -0.72 0.09 0.00 0.31 0.00 0.00 61.69 61.47 2kpu s THR 12 Cb -0.12 -3.12 -0.07 0.00 0.01 0.00 0.00 72.50 69.21 2kpu s THR 12 CO 0.02 0.03 -0.08 -0.76 -0.69 0.00 0.00 174.62 173.14 2kpu s LEU 13 N 1.50 2.76 -0.06 4.42 1.43 0.71 -4.92 118.68 124.51 2kpu s LEU 13 Ca 0.02 -1.21 -0.04 0.00 -1.03 0.00 0.00 54.13 51.87 2kpu s LEU 13 Cb -0.18 -1.00 -0.04 0.00 0.03 0.00 0.00 46.19 45.00 2kpu s LEU 13 CO 0.03 -0.24 0.14 -0.44 0.23 0.00 0.00 176.35 176.08 2kpu s SER 14 N -3.63 6.25 -0.14 2.29 0.01 -1.26 0.12 113.70 117.35 2kpu s SER 14 Ca 0.33 0.37 -0.19 0.00 1.31 0.00 0.00 55.95 57.78 2kpu s SER 14 Cb 0.03 -1.97 -0.04 0.00 0.21 0.00 0.00 66.02 64.26 2kpu s SER 14 CO 0.17 0.34 0.50 -0.22 0.41 0.00 0.00 173.24 174.44 2kpu s LEU 15 N -1.45 4.24 0.28 2.44 2.96 -0.83 -1.83 118.68 124.48 2kpu s LEU 15 Ca 0.21 0.80 0.10 0.00 -0.22 0.00 0.00 54.13 55.01 2kpu s LEU 15 Cb -0.12 -2.72 -0.05 0.00 0.50 0.00 0.00 46.19 43.80 2kpu s LEU 15 CO 0.11 -0.06 -0.05 0.27 -1.32 0.00 0.00 176.35 175.30 2kpu s ILE 16 N 0.95 3.09 -0.61 6.68 -4.36 0.30 -4.75 121.20 122.50 2kpu s ILE 16 Ca 0.26 -2.04 -0.20 0.00 -0.26 0.00 0.00 60.65 58.41 2kpu s ILE 16 Cb -0.15 -2.71 0.09 0.00 1.25 0.00 0.00 42.46 40.94 2kpu s ILE 16 CO 0.10 -0.35 0.79 0.00 0.24 0.00 0.00 174.94 175.72 2kpu s ALA 17 N -2.40 3.32 -0.15 2.27 0.00 -1.26 -1.84 121.76 121.70 2kpu s ALA 17 Ca 0.32 -2.10 -0.07 0.00 0.00 0.00 0.00 51.96 50.10 2kpu s ALA 17 Cb -0.05 -3.63 -0.04 0.00 0.00 0.00 0.00 23.12 19.40 2kpu s ALA 17 CO 0.19 -2.48 0.10 0.21 0.00 0.00 0.00 175.76 173.78 2kpu s LYS 18 N 3.12 3.68 -1.29 0.00 2.20 -0.85 -4.28 119.74 122.33 2kpu s LYS 18 Ca 0.15 -0.23 0.00 0.00 -0.36 0.00 0.00 55.97 55.53 2kpu s LYS 18 Cb -0.22 -3.20 0.00 0.00 -1.51 0.00 0.00 37.83 32.90 2kpu s LYS 18 CO 0.07 0.55 0.00 -1.71 -0.36 0.00 0.00 175.35 173.90 2kpu n ASN 19 N 2.71 -5.39 -4.66 1.43 5.15 -1.26 -0.74 115.26 112.50 2kpu n ASN 19 Ca -0.18 0.30 -0.42 0.00 -0.60 0.00 0.00 54.58 53.68 2kpu n ASN 19 Cb 0.53 -3.95 -0.03 0.00 -0.53 0.00 0.00 39.78 35.80 2kpu n ASN 19 CO 0.00 0.00 0.00 -0.89 1.40 0.00 0.00 177.26 177.77 2kpu s THR 20 N -2.14 3.06 0.99 -0.44 2.01 -1.26 -4.46 115.64 113.41 2kpu s THR 20 Ca 0.00 0.07 -0.13 0.00 0.31 0.00 0.00 61.69 61.94 2kpu s THR 20 Cb 0.00 -3.05 0.10 0.00 0.01 0.00 0.00 72.50 69.56 2kpu s THR 20 CO 0.00 -0.01 0.59 -2.65 -0.69 0.00 0.00 174.62 171.86 2kpu n PRO 21 N 7.55 -0.77 -2.75 4.92 -0.02 -1.26 -4.97 135.00 137.70 2kpu n PRO 21 Ca 0.20 -0.18 -0.34 0.00 -2.02 0.00 0.00 63.50 61.16 2kpu n PRO 21 Cb 0.41 -1.99 -0.06 0.00 -0.02 0.00 0.00 33.50 31.84 2kpu n PRO 21 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2kpu s ALA 22 N -2.43 3.03 -1.10 3.55 0.00 -1.26 -3.83 121.76 119.72 2kpu s ALA 22 Ca 0.60 0.47 -0.05 0.00 0.00 0.00 0.00 51.96 52.99 2kpu s ALA 22 Cb -0.21 -3.18 0.01 0.00 0.00 0.00 0.00 23.12 19.74 2kpu s ALA 22 CO 0.65 0.03 0.65 0.09 0.00 0.00 0.00 175.76 177.18 2kpu n ASN 23 N -0.52 -5.12 -4.41 0.00 3.02 -1.26 -4.94 115.26 102.03 2kpu n ASN 23 Ca 0.07 -0.30 -0.21 0.00 -0.03 0.00 0.00 54.58 54.11 2kpu n ASN 23 Cb 0.53 -3.86 -0.10 0.00 -0.61 0.00 0.00 39.78 35.74 2kpu n ASN 23 CO 0.00 0.00 0.00 -0.94 -2.62 0.00 0.00 177.26 173.70 2kpu s SER 24 N -2.98 3.07 -0.08 6.41 1.04 -1.25 -0.52 113.70 119.38 2kpu s SER 24 Ca 0.32 -1.03 -0.04 0.00 0.48 0.00 0.00 55.95 55.69 2kpu s SER 24 Cb -0.14 -0.22 0.04 0.00 0.10 0.00 0.00 66.02 65.81 2kpu s SER 24 CO 0.40 -0.07 0.19 -0.32 0.98 0.00 0.00 173.24 174.42 2kpu s MET 25 N -3.58 0.14 -0.43 4.02 1.75 0.61 -4.53 119.30 117.28 2kpu s MET 25 Ca 0.26 0.46 -0.18 0.00 -1.25 0.00 0.00 55.69 54.98 2kpu s MET 25 Cb -0.03 -0.16 0.02 0.00 2.84 0.00 0.00 34.83 37.51 2kpu s MET 25 CO 0.11 -0.18 0.49 0.42 -0.65 0.00 0.00 175.02 175.22 2kpu s ILE 26 N 1.32 5.02 0.23 10.11 1.01 -1.26 -0.13 121.20 137.50 2kpu s ILE 26 Ca -0.08 -0.24 0.15 0.00 0.00 0.00 0.00 60.65 60.48 2kpu s ILE 26 Cb -0.11 -4.09 0.07 0.00 0.01 0.00 0.00 42.46 38.34 2kpu s ILE 26 CO -0.07 -0.48 1.70 0.24 0.00 0.00 0.00 174.94 176.33 2kpu h MET 27 N 8.77 0.00 -6.24 2.79 2.86 -1.17 -3.42 114.93 118.52 2kpu h MET 27 Ca -0.26 0.00 -0.56 0.00 -2.06 0.00 0.00 59.70 56.82 2kpu h MET 27 Cb 1.11 0.00 -0.04 0.00 0.06 0.00 0.00 31.60 32.73 2kpu h MET 27 CO 0.82 0.46 0.68 0.99 1.06 0.00 0.00 176.91 180.93 2kpu s THR 28 N -3.68 4.54 0.10 2.22 2.01 -1.26 -4.97 115.64 114.60 2kpu s THR 28 Ca -0.01 1.83 -0.31 0.00 0.31 0.00 0.00 61.69 63.52 2kpu s THR 28 Cb 0.12 -4.18 -0.07 0.00 0.01 0.00 0.00 72.50 68.38 2kpu s THR 28 CO 0.72 -0.04 1.28 -0.75 -0.69 0.00 0.00 174.62 175.14 2kpu s LYS 29 N 2.41 4.39 -0.25 4.92 2.20 -1.26 -4.91 119.74 127.24 2kpu s LYS 29 Ca 0.51 1.91 -0.29 0.00 -0.36 0.00 0.00 55.97 57.74 2kpu s LYS 29 Cb -0.20 -3.29 -0.02 0.00 -1.51 0.00 0.00 37.83 32.80 2kpu s LYS 29 CO 0.17 -0.32 1.67 -0.51 -0.36 0.00 0.00 175.35 176.00 2kpu s LEU 30 N 0.94 3.79 0.00 5.43 1.43 -1.26 -4.99 118.68 124.02 2kpu s LEU 30 Ca 0.61 1.55 -0.06 0.00 -1.03 0.00 0.00 54.13 55.19 2kpu s LEU 30 Cb -0.33 -3.53 0.12 0.00 0.03 0.00 0.00 46.19 42.48 2kpu s LEU 30 CO 0.30 -1.38 0.73 -0.81 0.23 0.00 0.00 176.35 175.42 2kpu n PRO 31 N 7.87 -0.39 -4.01 1.29 -0.04 -1.26 -4.77 135.00 133.70 2kpu n PRO 31 Ca 0.20 -1.42 -0.35 0.00 -0.04 0.00 0.00 63.50 61.89 2kpu n PRO 31 Cb 0.46 -0.65 -0.11 0.00 -0.04 0.00 0.00 33.50 33.15 2kpu n PRO 31 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 2kpu s SER 32 N -3.76 5.27 0.29 3.54 0.01 -1.26 -1.97 113.70 115.81 2kpu s SER 32 Ca 0.44 -0.07 -0.16 0.00 1.31 0.00 0.00 55.95 57.46 2kpu s SER 32 Cb -0.02 -1.91 -0.09 0.00 0.21 0.00 0.00 66.02 64.22 2kpu s SER 32 CO 0.30 0.10 0.73 0.68 0.41 0.00 0.00 173.24 175.45 2kpu s VAL 33 N 0.82 4.65 -0.35 3.43 -7.23 0.12 -4.85 120.40 116.99 2kpu s VAL 33 Ca 0.03 1.04 0.01 0.00 -1.81 0.00 0.00 61.98 61.25 2kpu s VAL 33 Cb -0.14 -3.69 0.11 0.00 0.56 0.00 0.00 36.38 33.22 2kpu s VAL 33 CO 0.02 -0.06 0.12 -0.13 -0.31 0.00 0.00 175.10 174.75 2kpu s ARG 34 N -2.66 1.10 -0.15 4.82 0.52 -0.57 -0.21 118.95 121.80 2kpu s ARG 34 Ca 0.50 -1.56 -0.05 0.00 -0.52 0.00 0.00 55.73 54.10 2kpu s ARG 34 Cb -0.12 -2.46 -0.04 0.00 0.52 0.00 0.00 34.95 32.85 2kpu s ARG 34 CO 0.19 -1.01 0.03 0.14 0.02 0.00 0.00 175.30 174.66 2kpu s VAL 35 N 1.07 4.54 0.13 3.52 -7.23 -0.20 -4.23 120.40 117.99 2kpu s VAL 35 Ca 0.12 -0.13 -0.28 0.00 -1.81 0.00 0.00 61.98 59.87 2kpu s VAL 35 Cb -0.20 -3.00 -0.07 0.00 0.56 0.00 0.00 36.38 33.68 2kpu s VAL 35 CO -0.14 0.51 0.90 -0.75 -0.31 0.00 0.00 175.10 175.30 2kpu s LYS 36 N 0.02 4.67 0.25 4.82 2.20 -1.17 -0.09 119.74 130.44 2kpu s LYS 36 Ca 0.04 1.34 0.07 0.00 -0.36 0.00 0.00 55.97 57.07 2kpu s LYS 36 Cb -0.12 -3.34 -0.05 0.00 -1.51 0.00 0.00 37.83 32.80 2kpu s LYS 36 CO 0.01 0.32 -0.10 0.95 -0.36 0.00 0.00 175.35 176.18 2kpu s THR 37 N -0.34 1.70 -0.22 3.43 -4.23 0.11 -0.42 115.64 115.67 2kpu s THR 37 Ca 0.43 -2.17 0.02 0.00 -1.18 0.00 0.00 61.69 58.78 2kpu s THR 37 Cb -0.23 -2.28 0.05 0.00 1.34 0.00 0.00 72.50 71.38 2kpu s THR 37 CO 0.28 -0.42 -0.11 -0.70 -0.54 0.00 0.00 174.62 173.13 2kpu s GLU 38 N -3.69 2.19 0.00 3.99 -6.30 0.23 -2.26 118.70 112.86 2kpu s GLU 38 Ca 0.27 -1.06 0.00 0.00 -2.50 0.00 0.00 54.97 51.68 2kpu s GLU 38 Cb 0.02 -2.64 0.00 0.00 0.00 0.00 0.00 34.13 31.50 2kpu s GLU 38 CO 0.10 -0.48 0.00 0.41 0.02 0.00 0.00 175.26 175.31 2kpu n GLY 39 N 4.58 0.43 3.39 -1.50 0.00 -1.19 -1.84 105.19 109.06 2kpu n GLY 39 Ca -0.15 -1.65 -0.31 0.00 0.00 0.00 0.00 46.02 43.92 2kpu n GLY 39 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2kpu s TYR 40 N -1.50 2.42 -0.41 1.61 2.02 -1.26 -4.51 117.35 115.71 2kpu s TYR 40 Ca 0.00 -0.35 0.02 0.00 -0.37 0.00 0.00 57.07 56.37 2kpu s TYR 40 Cb 0.00 -1.43 0.13 0.00 -0.40 0.00 0.00 41.96 40.25 2kpu s TYR 40 CO 0.00 0.16 0.20 0.54 -1.57 0.00 0.00 175.55 174.88 2kpu s ASN 41 N -1.25 3.83 0.14 2.29 2.20 -1.26 -4.87 114.94 116.02 2kpu s ASN 41 Ca 0.13 -2.42 -0.16 0.00 -0.94 0.00 0.00 52.86 49.46 2kpu s ASN 41 Cb -0.10 -1.07 0.00 0.00 -2.00 0.00 0.00 41.25 38.07 2kpu s ASN 41 CO 0.03 -0.30 1.73 -0.65 -2.94 0.00 0.00 177.10 174.96 2kpu h PRO 42 N 7.04 0.57 0.00 3.55 0.11 -1.99 -3.46 132.00 137.82 2kpu h PRO 42 Ca -0.04 -0.08 0.00 0.00 0.11 0.00 0.00 66.00 65.99 2kpu h PRO 42 Cb 0.95 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 31.95 2kpu h PRO 42 CO 0.49 0.48 0.00 0.43 -0.21 0.00 0.00 178.00 179.20 2kpu n SER 43 N -4.71 0.00 -2.68 -2.05 7.64 -1.26 -5.04 113.62 105.52 2kpu n SER 43 Ca 0.00 0.00 -0.05 0.00 1.01 0.00 0.00 58.87 59.83 2kpu n SER 43 Cb 0.10 0.00 -0.04 0.00 -1.01 0.00 0.00 64.21 63.26 2kpu n SER 43 CO 0.00 0.00 0.00 -0.38 -3.01 0.00 0.00 175.04 171.65 2kpu n ILE 44 N 0.00-11.00 -2.22 0.44 5.41 -1.26 -4.80 119.36 105.94 2kpu n ILE 44 Ca 0.00 2.35 -0.40 0.00 1.00 0.00 0.00 62.75 65.70 2kpu n ILE 44 Cb 0.00 -5.90 -0.03 0.00 -0.71 0.00 0.00 39.64 33.00 2kpu n ILE 44 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 176.55 176.76 2kpu s ASN 45 N -0.56 5.63 0.58 4.38 2.47 -1.26 -4.82 114.94 121.36 2kpu s ASN 45 Ca -0.25 0.16 0.34 0.00 0.42 0.00 0.00 52.86 53.53 2kpu s ASN 45 Cb 0.02 -2.54 1.75 0.00 -1.45 0.00 0.00 41.25 39.03 2kpu s ASN 45 CO 0.67 -2.13 2.16 0.58 -3.72 0.00 0.00 177.10 174.65 2kpu h VAL 46 N 6.60 0.28 0.00 -5.21 2.07 -1.93 -0.65 116.25 117.41 2kpu h VAL 46 Ca -0.27 -0.33 0.00 0.00 0.82 0.00 0.00 66.70 66.92 2kpu h VAL 46 Cb 1.12 1.25 0.00 0.00 -1.52 0.00 0.00 31.29 32.15 2kpu h VAL 46 CO 1.22 0.05 -0.02 0.59 0.02 0.00 0.00 177.57 179.44 2kpu n ASN 47 N -3.37 0.28 -0.00 0.57 3.02 -1.26 -2.68 115.26 111.82 2kpu n ASN 47 Ca -0.02 0.51 0.08 0.00 -0.03 0.00 0.00 54.58 55.11 2kpu n ASN 47 Cb 0.19 -0.57 -0.14 0.00 -0.61 0.00 0.00 39.78 38.65 2kpu n ASN 47 CO 0.00 0.00 0.00 1.21 -2.62 0.00 0.00 177.26 175.85 2kpu n GLU 48 N -1.76 0.65 -2.23 3.52 2.13 -0.30 -4.90 120.64 117.77 2kpu n GLU 48 Ca 0.06 -0.11 -0.42 0.00 0.66 0.00 0.00 57.16 57.36 2kpu n GLU 48 Cb 0.37 -1.58 -0.03 0.00 0.27 0.00 0.00 31.44 30.47 2kpu n GLU 48 CO 0.00 0.00 0.00 -0.51 -0.41 0.00 0.00 177.13 176.21 2kpu s LEU 49 N -4.83 4.40 0.10 4.31 1.43 -0.93 -5.03 118.68 118.13 2kpu s LEU 49 Ca -0.07 2.33 0.05 0.00 -1.03 0.00 0.00 54.13 55.41 2kpu s LEU 49 Cb 0.12 -3.60 -0.03 0.00 0.03 0.00 0.00 46.19 42.71 2kpu s LEU 49 CO 0.88 -0.56 -0.13 -0.36 0.23 0.00 0.00 176.35 176.40 2kpu s PHE 50 N 0.57 1.27 -0.02 0.29 0.08 -1.26 -4.51 117.98 114.39 2kpu s PHE 50 Ca 0.60 -0.54 0.05 0.00 0.12 0.00 0.00 56.93 57.16 2kpu s PHE 50 Cb -0.36 -0.69 -0.03 0.00 -0.57 0.00 0.00 43.02 41.38 2kpu s PHE 50 CO 0.34 0.09 -0.17 0.00 -0.10 0.00 0.00 175.22 175.38 2kpu s ALA 51 N -1.86 2.58 0.15 5.36 0.00 -0.76 -2.57 121.76 124.66 2kpu s ALA 51 Ca 0.04 -1.05 0.03 0.00 0.00 0.00 0.00 51.96 50.98 2kpu s ALA 51 Cb -0.06 -0.85 -0.04 0.00 0.00 0.00 0.00 23.12 22.16 2kpu s ALA 51 CO 0.02 0.56 -0.06 1.52 0.00 0.00 0.00 175.76 177.80 2kpu s TYR 52 N -0.76 1.18 -0.24 0.00 -0.85 0.59 -0.54 117.35 116.73 2kpu s TYR 52 Ca 0.12 -0.86 -0.04 0.00 -0.52 0.00 0.00 57.07 55.77 2kpu s TYR 52 Cb -0.10 -0.64 0.00 0.00 0.38 0.00 0.00 41.96 41.60 2kpu s TYR 52 CO 0.02 -0.04 -0.03 0.14 -1.52 0.00 0.00 175.55 174.11 2kpu s VAL 53 N -3.47 3.31 -0.62 -3.49 -7.23 -0.77 -0.02 120.40 108.11 2kpu s VAL 53 Ca 0.18 -0.67 -0.24 0.00 -1.81 0.00 0.00 61.98 59.44 2kpu s VAL 53 Cb 0.04 -2.58 0.05 0.00 0.56 0.00 0.00 36.38 34.45 2kpu s VAL 53 CO 0.00 0.31 0.99 -0.62 -0.31 0.00 0.00 175.10 175.48 2kpu s ASP 54 N 1.44 6.25 -1.25 4.85 2.15 -1.26 -2.00 116.67 126.85 2kpu s ASP 54 Ca 0.04 -0.64 -0.13 0.00 0.43 0.00 0.00 52.55 52.25 2kpu s ASP 54 Cb -0.15 -2.44 0.16 0.00 -0.30 0.00 0.00 42.92 40.18 2kpu s ASP 54 CO -0.03 -1.39 1.64 0.18 -0.17 0.00 0.00 175.17 175.40 2kpu n LEU 55 N 7.79 5.73 -0.28 -1.34 4.77 0.08 -4.66 117.00 129.09 2kpu n LEU 55 Ca -0.01 -4.47 0.03 0.00 -0.03 0.00 0.00 56.01 51.54 2kpu n LEU 55 Cb 0.47 -1.59 0.09 0.00 -2.33 0.00 0.00 43.42 40.06 2kpu n LEU 55 CO 0.65 0.91 0.57 -1.20 -1.33 0.00 0.00 177.39 176.99 2kpu n SER 56 N 5.29 0.81 -4.17 -1.43 7.64 -1.26 -4.27 113.62 116.23 2kpu n SER 56 Ca 0.39 -1.98 -0.36 0.00 1.01 0.00 0.00 58.87 57.94 2kpu n SER 56 Cb 0.41 -0.10 -0.13 0.00 -1.01 0.00 0.00 64.21 63.38 2kpu n SER 56 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 2kpu s GLY 57 N -1.03 1.84 0.00 0.23 0.00 -1.26 -4.94 107.32 102.15 2kpu s GLY 57 Ca 0.11 -1.98 0.08 0.00 0.00 0.00 0.00 44.72 42.93 2kpu s GLY 57 CO 0.08 0.80 1.20 1.44 0.00 0.00 0.00 173.10 176.62 2kpu n SER 58 N 4.64 1.13 -4.67 1.64 7.64 -1.26 -4.84 113.62 117.90 2kpu n SER 58 Ca -0.10 -1.96 -0.43 0.00 1.01 0.00 0.00 58.87 57.39 2kpu n SER 58 Cb 0.43 -0.14 -0.02 0.00 -1.01 0.00 0.00 64.21 63.47 2kpu n SER 58 CO 0.00 0.00 0.00 -1.83 -3.01 0.00 0.00 175.04 170.20 2kpu s GLU 59 N -1.73 4.29 1.02 1.43 -1.05 -1.26 -5.03 118.70 116.36 2kpu s GLU 59 Ca 0.16 1.44 -0.16 0.00 -0.15 0.00 0.00 54.97 56.25 2kpu s GLU 59 Cb 0.08 -3.64 0.21 0.00 -0.44 0.00 0.00 34.13 30.34 2kpu s GLU 59 CO 0.11 -0.59 1.21 -1.25 0.95 0.00 0.00 175.26 175.69 2kpu s PRO 60 N 3.02 0.22 0.00 -4.83 0.04 -1.26 -4.87 135.00 127.32 2kpu s PRO 60 Ca 0.47 -0.13 0.00 0.00 0.04 0.00 0.00 61.00 61.39 2kpu s PRO 60 Cb -0.17 -1.77 0.00 0.00 0.04 0.00 0.00 34.50 32.60 2kpu s PRO 60 CO 0.10 -2.74 0.00 0.41 0.04 0.00 0.00 177.00 174.82 2kpu n GLY 61 N -2.53 -1.64 3.42 0.56 0.00 0.12 -4.86 105.19 100.28 2kpu n GLY 61 Ca 0.12 -2.00 -0.44 0.00 0.00 0.00 0.00 46.02 43.71 2kpu n GLY 61 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2kpu s GLU 62 N 0.00 2.97 0.02 1.61 2.12 -1.26 0.32 118.70 124.48 2kpu s GLU 62 Ca 0.00 -1.18 0.03 0.00 0.36 0.00 0.00 54.97 54.19 2kpu s GLU 62 Cb 0.00 -4.05 -0.02 0.00 0.26 0.00 0.00 34.13 30.33 2kpu s GLU 62 CO 0.00 -0.88 -0.10 -1.01 -0.54 0.00 0.00 175.26 172.73 2kpu s HIS 63 N 1.66 0.92 0.01 5.30 3.76 0.05 -4.93 115.29 122.05 2kpu s HIS 63 Ca 0.04 -0.30 -0.13 0.00 -0.15 0.00 0.00 55.06 54.53 2kpu s HIS 63 Cb -0.21 -0.56 -0.06 0.00 1.11 0.00 0.00 32.58 32.86 2kpu s HIS 63 CO 0.08 -0.01 0.38 0.16 -0.85 0.00 0.00 174.74 174.51 2kpu s ASP 64 N -0.86 6.73 0.18 1.40 1.47 -1.26 -0.09 116.67 124.24 2kpu s ASP 64 Ca -0.00 0.88 0.02 0.00 1.18 0.00 0.00 52.55 54.63 2kpu s ASP 64 Cb -0.06 -2.22 -0.05 0.00 -0.34 0.00 0.00 42.92 40.25 2kpu s ASP 64 CO 0.00 0.30 -0.01 -0.31 0.68 0.00 0.00 175.17 175.83 2kpu s TYR 65 N -1.16 1.29 0.01 2.11 2.02 0.86 -4.94 117.35 117.55 2kpu s TYR 65 Ca 0.25 -0.97 -0.14 0.00 -0.37 0.00 0.00 57.07 55.84 2kpu s TYR 65 Cb -0.16 -0.73 -0.06 0.00 -0.40 0.00 0.00 41.96 40.61 2kpu s TYR 65 CO 0.14 -0.14 0.41 -1.21 -1.57 0.00 0.00 175.55 173.17 2kpu s GLU 66 N -3.89 3.91 -0.51 -0.62 2.02 -1.26 -0.66 118.70 117.69 2kpu s GLU 66 Ca 0.24 0.40 -0.29 0.00 0.02 0.00 0.00 54.97 55.35 2kpu s GLU 66 Cb 0.06 -3.21 0.03 0.00 0.10 0.00 0.00 34.13 31.11 2kpu s GLU 66 CO 0.05 0.68 1.16 0.08 0.02 0.00 0.00 175.26 177.26 2kpu s VAL 67 N -1.10 4.13 -0.30 2.63 1.01 -0.71 -4.28 120.40 121.78 2kpu s VAL 67 Ca 0.24 1.11 -0.07 0.00 0.00 0.00 0.00 61.98 63.27 2kpu s VAL 67 Cb -0.17 -4.64 0.01 0.00 0.00 0.00 0.00 36.38 31.59 2kpu s VAL 67 CO 0.14 -1.12 0.08 -0.54 0.00 0.00 0.00 175.10 173.65 2kpu s LYS 68 N 4.65 3.01 0.01 2.72 1.02 0.97 -4.94 119.74 127.17 2kpu s LYS 68 Ca 0.47 -0.91 -0.16 0.00 0.02 0.00 0.00 55.97 55.39 2kpu s LYS 68 Cb -0.07 -3.37 -0.06 0.00 -0.52 0.00 0.00 37.83 33.81 2kpu s LYS 68 CO 0.30 -0.48 0.44 0.08 -0.92 0.00 0.00 175.35 174.77 2kpu s VAL 69 N 1.48 4.98 0.19 3.17 1.01 -1.26 -0.30 120.40 129.67 2kpu s VAL 69 Ca 0.02 0.91 -0.31 0.00 0.00 0.00 0.00 61.98 62.60 2kpu s VAL 69 Cb -0.18 -3.74 -0.09 0.00 0.00 0.00 0.00 36.38 32.37 2kpu s VAL 69 CO 0.02 0.57 1.45 -1.61 0.00 0.00 0.00 175.10 175.54 2kpu s GLU 70 N -1.08 4.28 -0.19 2.72 0.41 -1.06 -4.89 118.70 118.88 2kpu s GLU 70 Ca 0.25 2.25 -0.32 0.00 -0.41 0.00 0.00 54.97 56.74 2kpu s GLU 70 Cb -0.17 -3.16 -0.09 0.00 -1.78 0.00 0.00 34.13 28.93 2kpu s GLU 70 CO 0.14 -0.46 2.10 -0.35 -0.49 0.00 0.00 175.26 176.21 2kpu n PRO 71 N 3.18 1.90 -2.83 0.39 -0.04 -1.26 -4.90 135.00 131.43 2kpu n PRO 71 Ca 0.10 0.60 -0.42 0.00 -0.04 0.00 0.00 63.50 63.74 2kpu n PRO 71 Cb 0.40 -2.87 -0.04 0.00 -0.04 0.00 0.00 33.50 30.96 2kpu n PRO 71 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 2kpu s ILE 72 N 6.60 4.82 0.39 0.52 1.09 -1.26 -5.04 121.20 128.32 2kpu s ILE 72 Ca 1.00 1.73 -0.26 0.00 -1.10 0.00 0.00 60.65 62.02 2kpu s ILE 72 Cb -0.57 -4.18 -0.09 0.00 -1.06 0.00 0.00 42.46 36.57 2kpu s ILE 72 CO 0.44 -0.04 1.17 -2.16 -0.10 0.00 0.00 174.94 174.25 2kpu s PRO 73 N 2.49 4.12 0.00 2.79 0.04 -1.26 -3.51 135.00 139.67 2kpu s PRO 73 Ca 0.39 1.84 0.00 0.00 0.04 0.00 0.00 61.00 63.28 2kpu s PRO 73 Cb -0.16 -2.73 0.00 0.00 0.04 0.00 0.00 34.50 31.65 2kpu s PRO 73 CO 0.11 -0.26 0.00 -1.71 0.04 0.00 0.00 177.00 175.17 2kpu n ASN 74 N 0.19 0.00 -4.46 6.66 5.15 -1.26 -4.91 115.26 116.63 2kpu n ASN 74 Ca 0.04 0.00 -0.35 0.00 -0.60 0.00 0.00 54.58 53.67 2kpu n ASN 74 Cb 0.46 -0.10 -0.12 0.00 -0.53 0.00 0.00 39.78 39.49 2kpu n ASN 74 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 2kpu s ILE 75 N -0.46 3.98 -0.15 -1.44 -1.09 -1.23 -4.71 121.20 116.11 2kpu s ILE 75 Ca 0.00 -0.31 -0.22 0.00 -2.23 0.00 0.00 60.65 57.90 2kpu s ILE 75 Cb 0.00 -2.79 -0.03 0.00 -1.58 0.00 0.00 42.46 38.06 2kpu s ILE 75 CO 0.00 0.44 0.66 -0.75 -1.23 0.00 0.00 174.94 174.06 2kpu s LYS 76 N 0.88 4.30 0.14 2.79 2.20 -0.76 -4.58 119.74 124.70 2kpu s LYS 76 Ca 0.01 0.72 -0.30 0.00 -0.36 0.00 0.00 55.97 56.04 2kpu s LYS 76 Cb -0.14 -3.53 -0.07 0.00 -1.51 0.00 0.00 37.83 32.59 2kpu s LYS 76 CO 0.02 -0.12 0.95 -1.50 -0.36 0.00 0.00 175.35 174.34 2kpu s ILE 77 N 1.50 4.40 -0.06 5.43 2.07 -1.26 0.76 121.20 134.04 2kpu s ILE 77 Ca 0.32 2.07 -0.07 0.00 -1.41 0.00 0.00 60.65 61.56 2kpu s ILE 77 Cb -0.16 -4.32 -0.02 0.00 0.13 0.00 0.00 42.46 38.08 2kpu s ILE 77 CO 0.13 0.36 -0.14 0.52 -1.91 0.00 0.00 174.94 173.90 2kpu n VAL 78 N 2.48 0.73 -5.11 4.00 0.31 0.44 -4.86 118.33 116.33 2kpu n VAL 78 Ca 0.01 0.29 -0.29 0.00 -0.01 0.00 0.00 64.34 64.35 2kpu n VAL 78 Cb 0.49 -1.79 -0.16 0.00 -0.91 0.00 0.00 33.84 31.47 2kpu n VAL 78 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 2kpu s GLU 79 N -1.87 2.03 -0.39 5.55 2.12 -0.99 -4.99 118.70 120.16 2kpu s GLU 79 Ca -0.11 -0.80 -0.12 0.00 0.36 0.00 0.00 54.97 54.29 2kpu s GLU 79 Cb 0.02 -1.84 0.03 0.00 0.26 0.00 0.00 34.13 32.59 2kpu s GLU 79 CO 0.17 0.41 0.25 0.42 -0.54 0.00 0.00 175.26 175.97 2kpu s ILE 80 N -0.31 4.79 -0.06 -3.70 1.01 -1.26 -3.05 121.20 118.62 2kpu s ILE 80 Ca 0.03 -0.86 -0.02 0.00 0.00 0.00 0.00 60.65 59.80 2kpu s ILE 80 Cb -0.11 -3.70 0.04 0.00 0.01 0.00 0.00 42.46 38.70 2kpu s ILE 80 CO 0.01 -0.30 0.10 -0.94 0.00 0.00 0.00 174.94 173.82 2kpu s SER 81 N 1.68 0.50 0.81 3.58 1.04 -1.26 -3.38 113.70 116.68 2kpu s SER 81 Ca 0.03 0.20 -0.10 0.00 0.48 0.00 0.00 55.95 56.56 2kpu s SER 81 Cb -0.20 0.08 0.08 0.00 0.10 0.00 0.00 66.02 66.08 2kpu s SER 81 CO 0.07 -0.20 1.10 -2.16 0.98 0.00 0.00 173.24 173.04 2kpu s PRO 82 N 1.75 1.91 0.00 4.02 0.04 -1.26 -1.52 135.00 139.93 2kpu s PRO 82 Ca -0.02 1.23 0.00 0.00 0.04 0.00 0.00 61.00 62.25 2kpu s PRO 82 Cb -0.12 -1.85 0.00 0.00 0.04 0.00 0.00 34.50 32.57 2kpu s PRO 82 CO -0.05 -1.91 0.00 0.54 0.04 0.00 0.00 177.00 175.63 2kpu n ARG 83 N -3.71 0.00 -5.04 4.56 1.74 -1.22 -4.65 116.66 108.34 2kpu n ARG 83 Ca 0.09 0.33 -0.31 0.00 -0.77 0.00 0.00 57.85 57.20 2kpu n ARG 83 Cb 0.53 -0.83 -0.17 0.00 -1.02 0.00 0.00 32.46 30.97 2kpu n ARG 83 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 2kpu s VAL 84 N -0.98 1.90 -0.11 1.55 1.01 -1.26 -1.74 120.40 120.77 2kpu s VAL 84 Ca 0.00 -0.92 -0.01 0.00 0.00 0.00 0.00 61.98 61.05 2kpu s VAL 84 Cb 0.00 -1.66 -0.03 0.00 0.00 0.00 0.00 36.38 34.69 2kpu s VAL 84 CO 0.00 0.52 -0.06 0.68 0.00 0.00 0.00 175.10 176.24 2kpu s VAL 85 N 0.46 3.72 -0.41 2.92 -7.23 0.17 -4.90 120.40 115.12 2kpu s VAL 85 Ca -0.17 -0.45 -0.20 0.00 -1.81 0.00 0.00 61.98 59.36 2kpu s VAL 85 Cb -0.17 -2.57 0.02 0.00 0.56 0.00 0.00 36.38 34.21 2kpu s VAL 85 CO 0.07 0.55 0.58 -0.89 -0.31 0.00 0.00 175.10 175.10 2kpu s THR 86 N -0.23 4.91 -0.10 5.32 2.01 -1.26 -0.10 115.64 126.20 2kpu s THR 86 Ca 0.03 0.12 -0.03 0.00 0.31 0.00 0.00 61.69 62.12 2kpu s THR 86 Cb -0.13 -4.12 -0.03 0.00 0.01 0.00 0.00 72.50 68.23 2kpu s THR 86 CO 0.03 -0.47 0.02 -0.76 -0.69 0.00 0.00 174.62 172.74 2kpu s LEU 87 N 2.61 3.66 -0.43 4.42 1.43 0.87 -4.89 118.68 126.36 2kpu s LEU 87 Ca 0.20 0.16 -0.19 0.00 -1.03 0.00 0.00 54.13 53.28 2kpu s LEU 87 Cb -0.15 -1.85 0.02 0.00 0.03 0.00 0.00 46.19 44.24 2kpu s LEU 87 CO 0.17 0.36 0.52 -1.58 0.23 0.00 0.00 176.35 176.05 2kpu s GLN 88 N -0.76 3.16 -0.20 1.70 2.00 -1.26 -0.77 119.66 123.53 2kpu s GLN 88 Ca 0.12 -0.62 -0.09 0.00 -2.00 0.00 0.00 55.36 52.77 2kpu s GLN 88 Cb -0.12 -3.97 -0.05 0.00 0.80 0.00 0.00 33.01 29.68 2kpu s GLN 88 CO 0.02 -0.93 0.12 -0.51 -0.50 0.00 0.00 175.29 173.49 2kpu s LEU 89 N 2.41 4.13 0.51 3.68 1.43 0.15 -0.48 118.68 130.51 2kpu s LEU 89 Ca 0.16 0.20 0.01 0.00 -1.03 0.00 0.00 54.13 53.47 2kpu s LEU 89 Cb -0.16 -2.06 -0.01 0.00 0.03 0.00 0.00 46.19 43.99 2kpu s LEU 89 CO 0.16 0.18 0.04 -1.61 0.23 0.00 0.00 176.35 175.34 2kpu s GLU 90 N 0.36 2.20 0.13 1.70 2.02 0.82 0.15 118.70 126.08 2kpu s GLU 90 Ca 0.07 -2.37 -0.01 0.00 0.02 0.00 0.00 54.97 52.67 2kpu s GLU 90 Cb -0.11 -1.58 -0.04 0.00 0.10 0.00 0.00 34.13 32.50 2kpu s GLU 90 CO -0.02 -0.39 0.31 -1.01 0.02 0.00 0.00 175.26 174.18 2kpu s HIS 91 N -2.87 3.49 0.35 1.61 3.76 -1.26 -0.28 115.29 120.09 2kpu s HIS 91 Ca 0.08 0.34 0.10 0.00 -0.15 0.00 0.00 55.06 55.42 2kpu s HIS 91 Cb 0.01 -1.84 0.66 0.00 1.11 0.00 0.00 32.58 32.52 2kpu s HIS 91 CO 0.04 0.48 1.81 1.25 -0.85 0.00 0.00 174.74 177.48 2kpu h HIS 92 N 2.60 0.15 -2.16 1.40 2.76 -1.04 -3.34 115.15 115.52 2kpu h HIS 92 Ca -0.46 -0.03 -0.73 0.00 -2.20 0.00 0.00 60.37 56.95 2kpu h HIS 92 Cb 1.17 -0.04 -0.17 0.00 1.55 0.00 0.00 27.41 29.92 2kpu h HIS 92 CO 0.59 0.44 1.29 -1.01 -1.30 0.00 0.00 177.93 177.93 2kpu s HIS 93 N -4.32 3.40 -0.11 5.26 3.76 -1.26 -4.92 115.29 117.10 2kpu s HIS 93 Ca -0.04 -1.97 -0.30 0.00 -0.15 0.00 0.00 55.06 52.60 2kpu s HIS 93 Cb 0.14 -4.33 0.12 0.00 1.11 0.00 0.00 32.58 29.62 2kpu s HIS 93 CO 0.74 -1.43 0.95 -3.38 -0.85 0.00 0.00 174.74 170.77 2kpu s HIS 94 N 1.90 -0.38 -0.13 1.40 -0.00 -1.25 -5.15 115.29 111.68 2kpu s HIS 94 Ca 0.41 0.55 0.01 0.00 -0.00 0.00 0.00 55.06 56.03 2kpu s HIS 94 Cb -0.03 0.47 0.02 0.00 -0.00 0.00 0.00 32.58 33.04 2kpu s HIS 94 CO -0.02 -0.42 -0.14 -1.58 -0.00 0.00 0.00 174.74 172.58 2kpu s HIS 95 N -1.69 2.05 0.00 0.38 5.65 -1.26 -5.08 115.29 115.34 2kpu s HIS 95 Ca -0.00 -1.06 0.00 0.00 0.25 0.00 0.00 55.06 54.25 2kpu s HIS 95 Cb -0.01 -1.50 0.00 0.00 -1.18 0.00 0.00 32.58 29.89 2kpu s HIS 95 CO -0.01 -0.57 0.01 1.58 -0.65 0.00 0.00 174.74 175.10