#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 -0.23 0.33 6.43 3.41 -1.26 -5.06 113.62 117.24 2kpu n SER 2 Ca 0.00 -1.17 -0.17 0.00 -0.26 0.00 0.00 58.87 57.28 2kpu n SER 2 Cb 0.00 0.38 -0.09 0.00 -0.26 0.00 0.00 64.21 64.25 2kpu n SER 2 CO 0.00 0.00 0.00 1.56 -0.16 0.00 0.00 175.04 176.44 2kpu h GLN 3 N 0.00 -0.77 -5.35 4.33 4.20 -2.09 -3.38 115.11 112.05 2kpu h GLN 3 Ca -0.03 0.05 -0.61 0.00 0.06 0.00 0.00 58.65 58.12 2kpu h GLN 3 Cb 0.13 0.18 -0.12 0.00 0.30 0.00 0.00 27.48 27.96 2kpu h GLN 3 CO 0.04 -0.49 -0.24 0.99 -0.67 0.00 0.00 178.83 178.47 2kpu s THR 4 N -5.72 5.21 0.78 -0.54 2.01 -1.26 -5.08 115.64 111.05 2kpu s THR 4 Ca -0.17 0.63 -0.11 0.00 0.31 0.00 0.00 61.69 62.35 2kpu s THR 4 Cb 0.03 -3.70 0.06 0.00 0.01 0.00 0.00 72.50 68.90 2kpu s THR 4 CO 0.59 0.25 1.09 -0.76 -0.69 0.00 0.00 174.62 175.10 2kpu s LEU 5 N 1.39 2.73 0.00 4.42 1.43 -1.26 -4.92 118.68 122.47 2kpu s LEU 5 Ca 0.17 1.43 0.22 0.00 -1.03 0.00 0.00 54.13 54.92 2kpu s LEU 5 Cb -0.15 -4.10 1.34 0.00 0.03 0.00 0.00 46.19 43.31 2kpu s LEU 5 CO 0.08 -1.89 1.83 -0.90 0.23 0.00 0.00 176.35 175.70 2kpu n ASP 6 N -3.39 0.00 -0.50 2.29 5.75 -1.26 -2.94 116.55 116.50 2kpu n ASP 6 Ca 0.07 -1.19 0.06 0.00 -0.01 0.00 0.00 54.79 53.72 2kpu n ASP 6 Cb 0.55 0.00 0.15 0.00 -1.03 0.00 0.00 41.12 40.79 2kpu n ASP 6 CO 0.00 0.00 0.00 -2.11 -0.11 0.00 0.00 177.20 174.98 2kpu n ARG 7 N -0.87 2.68 -3.78 0.11 1.85 -1.26 -4.75 116.66 110.64 2kpu n ARG 7 Ca 0.17 -2.25 -0.28 0.00 -1.00 0.00 0.00 57.85 54.49 2kpu n ARG 7 Cb 0.08 -1.42 -0.11 0.00 -1.05 0.00 0.00 32.46 29.96 2kpu n ARG 7 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 2kpu n ASP 8 N -0.28 2.31 -4.71 2.89 8.00 -1.15 -1.50 116.55 122.11 2kpu n ASP 8 Ca 0.13 -3.05 -0.42 0.00 0.71 0.00 0.00 54.79 52.16 2kpu n ASP 8 Cb 0.56 -0.71 -0.03 0.00 -0.02 0.00 0.00 41.12 40.91 2kpu n ASP 8 CO 0.00 0.00 0.00 -2.84 -0.39 0.00 0.00 177.20 173.97 2kpu s PRO 9 N -1.19 4.45 -0.40 -0.24 0.02 -1.13 -4.86 135.00 131.65 2kpu s PRO 9 Ca 0.27 1.70 -0.13 0.00 0.02 0.00 0.00 61.00 62.86 2kpu s PRO 9 Cb -0.02 -3.38 0.03 0.00 0.02 0.00 0.00 34.50 31.15 2kpu s PRO 9 CO -0.17 -0.23 0.26 0.99 -0.33 0.00 0.00 177.00 177.51 2kpu s THR 10 N 1.13 4.90 0.15 0.99 2.01 -1.26 -0.25 115.64 123.30 2kpu s THR 10 Ca 0.57 -0.80 -0.10 0.00 0.31 0.00 0.00 61.69 61.67 2kpu s THR 10 Cb -0.28 -3.75 -0.06 0.00 0.01 0.00 0.00 72.50 68.42 2kpu s THR 10 CO 0.28 -0.30 0.47 -0.76 -0.69 0.00 0.00 174.62 173.63 2kpu s LEU 11 N 1.61 4.28 -0.38 4.42 1.43 0.15 -4.92 118.68 125.28 2kpu s LEU 11 Ca 0.03 0.87 0.03 0.00 -1.03 0.00 0.00 54.13 54.04 2kpu s LEU 11 Cb -0.19 -3.29 0.11 0.00 0.03 0.00 0.00 46.19 42.84 2kpu s LEU 11 CO 0.08 0.07 0.10 -0.89 0.23 0.00 0.00 176.35 175.95 2kpu s THR 12 N -1.57 2.16 0.31 5.49 2.01 -1.26 -0.83 115.64 121.95 2kpu s THR 12 Ca 0.39 -2.46 0.05 0.00 0.31 0.00 0.00 61.69 59.99 2kpu s THR 12 Cb -0.13 -2.58 -0.02 0.00 0.01 0.00 0.00 72.50 69.78 2kpu s THR 12 CO 0.20 -0.66 0.45 -0.76 -0.69 0.00 0.00 174.62 173.16 2kpu s LEU 13 N 0.71 4.08 0.04 4.42 1.43 0.65 -4.84 118.68 125.17 2kpu s LEU 13 Ca 0.12 -0.02 -0.01 0.00 -1.03 0.00 0.00 54.13 53.20 2kpu s LEU 13 Cb -0.20 -2.86 -0.04 0.00 0.03 0.00 0.00 46.19 43.12 2kpu s LEU 13 CO -0.08 -0.31 0.18 -0.94 0.23 0.00 0.00 176.35 175.44 2kpu s SER 14 N -4.10 6.26 -0.20 2.29 1.04 -1.26 0.28 113.70 118.01 2kpu s SER 14 Ca 0.41 0.26 -0.16 0.00 0.48 0.00 0.00 55.95 56.94 2kpu s SER 14 Cb -0.09 -1.92 -0.04 0.00 0.10 0.00 0.00 66.02 64.07 2kpu s SER 14 CO 0.31 0.20 0.40 -0.22 0.98 0.00 0.00 173.24 174.91 2kpu s LEU 15 N -2.30 4.15 0.13 2.42 2.96 -0.87 -1.14 118.68 124.04 2kpu s LEU 15 Ca 0.32 0.51 0.07 0.00 -0.22 0.00 0.00 54.13 54.81 2kpu s LEU 15 Cb -0.13 -2.52 -0.04 0.00 0.50 0.00 0.00 46.19 44.01 2kpu s LEU 15 CO 0.24 -0.08 -0.06 0.27 -1.32 0.00 0.00 176.35 175.40 2kpu s ILE 16 N 1.35 3.52 -0.65 6.68 -4.36 0.11 -4.76 121.20 123.09 2kpu s ILE 16 Ca 0.19 -1.33 -0.25 0.00 -0.26 0.00 0.00 60.65 58.99 2kpu s ILE 16 Cb -0.15 -2.70 0.04 0.00 1.25 0.00 0.00 42.46 40.91 2kpu s ILE 16 CO 0.08 0.02 1.10 0.00 0.24 0.00 0.00 174.94 176.38 2kpu s ALA 17 N -1.44 2.98 -0.35 2.27 0.00 -1.26 -1.93 121.76 122.03 2kpu s ALA 17 Ca 0.24 -1.39 -0.26 0.00 0.00 0.00 0.00 51.96 50.54 2kpu s ALA 17 Cb -0.10 -4.00 0.01 0.00 0.00 0.00 0.00 23.12 19.03 2kpu s ALA 17 CO 0.16 -2.85 0.95 0.21 0.00 0.00 0.00 175.76 174.22 2kpu s LYS 18 N 4.75 3.92 0.00 0.00 2.20 -0.96 -4.42 119.74 125.23 2kpu s LYS 18 Ca 0.32 0.71 0.00 0.00 -0.36 0.00 0.00 55.97 56.63 2kpu s LYS 18 Cb -0.11 -3.78 0.00 0.00 -1.51 0.00 0.00 37.83 32.43 2kpu s LYS 18 CO 0.16 -0.90 0.00 0.09 -0.36 0.00 0.00 175.35 174.34 2kpu n ASN 19 N 6.73 0.00 -2.91 1.43 3.02 -1.26 -3.76 115.26 118.50 2kpu n ASN 19 Ca 0.08 0.00 -0.02 0.00 -0.03 0.00 0.00 54.58 54.61 2kpu n ASN 19 Cb 0.48 0.00 -0.02 0.00 -0.61 0.00 0.00 39.78 39.63 2kpu n ASN 19 CO 0.00 0.00 0.00 0.41 -2.62 0.00 0.00 177.26 175.05 2kpu n THR 20 N 0.00 -5.97 -0.28 3.41 -1.04 -1.26 -4.98 114.28 104.16 2kpu n THR 20 Ca 0.00 1.14 -0.07 0.00 -2.04 0.00 0.00 64.05 63.08 2kpu n THR 20 Cb 0.00 -4.27 0.06 0.00 -1.82 0.00 0.00 70.33 64.30 2kpu n THR 20 CO 0.00 0.00 0.00 -0.81 -0.64 0.00 0.00 175.07 173.62 2kpu n PRO 21 N 1.95 -2.18 -1.51 -2.82 -0.04 -1.26 -4.78 135.00 124.36 2kpu n PRO 21 Ca -0.14 -0.35 -0.44 0.00 -0.04 0.00 0.00 63.50 62.54 2kpu n PRO 21 Cb 0.28 -0.39 -0.06 0.00 -0.04 0.00 0.00 33.50 33.28 2kpu n PRO 21 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2kpu n ALA 22 N -3.54 1.02 -1.68 0.55 0.00 -1.26 -2.59 120.51 113.01 2kpu n ALA 22 Ca -0.04 -0.38 -0.17 0.00 0.00 0.00 0.00 53.44 52.84 2kpu n ALA 22 Cb 0.13 -2.77 -0.06 0.00 0.00 0.00 0.00 19.45 16.75 2kpu n ALA 22 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 2kpu n ASN 23 N 12.05 -5.09 -4.51 0.00 5.03 -1.26 -4.93 115.26 116.54 2kpu n ASN 23 Ca 0.41 0.33 -0.42 0.00 0.87 0.00 0.00 54.58 55.77 2kpu n ASN 23 Cb 0.33 -4.13 -0.04 0.00 -1.02 0.00 0.00 39.78 34.93 2kpu n ASN 23 CO 0.00 0.00 0.00 -0.94 -1.83 0.00 0.00 177.26 174.49 2kpu s SER 24 N -2.69 6.26 -0.21 6.41 1.04 -1.07 -1.16 113.70 122.28 2kpu s SER 24 Ca 0.00 -0.51 -0.08 0.00 0.48 0.00 0.00 55.95 55.83 2kpu s SER 24 Cb 0.00 -2.47 -0.04 0.00 0.10 0.00 0.00 66.02 63.61 2kpu s SER 24 CO 0.00 -1.47 0.09 -0.32 0.98 0.00 0.00 173.24 172.53 2kpu s MET 25 N 4.52 3.94 -0.45 4.02 0.00 0.49 -4.79 119.30 127.03 2kpu s MET 25 Ca 0.30 -0.35 -0.26 0.00 0.00 0.00 0.00 55.69 55.39 2kpu s MET 25 Cb -0.12 -3.33 0.03 0.00 0.00 0.00 0.00 34.83 31.40 2kpu s MET 25 CO 0.16 0.12 0.93 0.42 0.00 0.00 0.00 175.02 176.65 2kpu s ILE 26 N 0.82 4.48 0.22 10.11 1.01 -1.26 -0.05 121.20 136.53 2kpu s ILE 26 Ca 0.05 0.82 0.05 0.00 0.00 0.00 0.00 60.65 61.57 2kpu s ILE 26 Cb -0.13 -4.43 -0.07 0.00 0.01 0.00 0.00 42.46 37.84 2kpu s ILE 26 CO 0.02 -0.80 1.52 -0.03 0.00 0.00 0.00 174.94 175.65 2kpu h MET 27 N 9.01 0.17 -6.60 2.79 1.85 -1.84 -3.43 114.93 116.89 2kpu h MET 27 Ca -0.24 -0.14 -0.53 0.00 -0.61 0.00 0.00 59.70 58.19 2kpu h MET 27 Cb 1.08 0.03 0.03 0.00 0.43 0.00 0.00 31.60 33.16 2kpu h MET 27 CO 1.02 0.79 0.70 0.99 -0.40 0.00 0.00 176.91 180.01 2kpu s THR 28 N -3.58 3.27 -0.18 -0.77 2.01 -1.26 -4.97 115.64 110.17 2kpu s THR 28 Ca -0.03 0.96 -0.29 0.00 0.31 0.00 0.00 61.69 62.64 2kpu s THR 28 Cb 0.12 -3.61 -0.01 0.00 0.01 0.00 0.00 72.50 69.00 2kpu s THR 28 CO 0.80 0.10 1.25 -0.75 -0.69 0.00 0.00 174.62 175.33 2kpu s LYS 29 N 0.63 4.22 -0.17 4.92 2.47 -1.26 -4.95 119.74 125.61 2kpu s LYS 29 Ca 0.61 1.62 -0.31 0.00 -1.56 0.00 0.00 55.97 56.33 2kpu s LYS 29 Cb -0.37 -3.76 -0.09 0.00 -1.46 0.00 0.00 37.83 32.16 2kpu s LYS 29 CO 0.33 -0.72 2.09 1.28 0.16 0.00 0.00 175.35 178.50 2kpu n LEU 30 N 6.62 3.25 0.00 5.43 4.77 -1.26 -4.95 117.00 130.86 2kpu n LEU 30 Ca 0.14 0.56 -0.07 0.00 -0.03 0.00 0.00 56.01 56.61 2kpu n LEU 30 Cb 0.45 -1.45 0.05 0.00 -2.33 0.00 0.00 43.42 40.14 2kpu n LEU 30 CO 0.56 -0.38 0.21 -0.81 -1.33 0.00 0.00 177.39 175.64 2kpu n PRO 31 N 7.90 -0.14 -3.87 3.23 -0.04 -1.26 -4.69 135.00 136.13 2kpu n PRO 31 Ca 0.29 -0.58 -0.31 0.00 -0.04 0.00 0.00 63.50 62.85 2kpu n PRO 31 Cb 0.36 -0.31 -0.04 0.00 -0.04 0.00 0.00 33.50 33.47 2kpu n PRO 31 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 2kpu s SER 32 N -2.22 6.39 -0.16 3.54 1.04 -1.26 -2.04 113.70 118.98 2kpu s SER 32 Ca 0.19 0.34 -0.04 0.00 0.48 0.00 0.00 55.95 56.92 2kpu s SER 32 Cb -0.01 -1.99 -0.03 0.00 0.10 0.00 0.00 66.02 64.09 2kpu s SER 32 CO 0.13 0.16 -0.02 0.68 0.98 0.00 0.00 173.24 175.17 2kpu s VAL 33 N -1.52 4.04 -0.35 5.02 -7.23 0.14 -4.81 120.40 115.69 2kpu s VAL 33 Ca 0.35 -0.30 -0.09 0.00 -1.81 0.00 0.00 61.98 60.13 2kpu s VAL 33 Cb -0.13 -2.78 0.03 0.00 0.56 0.00 0.00 36.38 34.06 2kpu s VAL 33 CO 0.26 0.48 0.16 -0.60 -0.31 0.00 0.00 175.10 175.09 2kpu s ARG 34 N 0.44 2.75 -0.04 4.82 3.52 -0.82 -0.26 118.95 129.36 2kpu s ARG 34 Ca -0.02 -1.11 0.07 0.00 -0.13 0.00 0.00 55.73 54.53 2kpu s ARG 34 Cb -0.14 -3.59 -0.01 0.00 -1.56 0.00 0.00 34.95 29.64 2kpu s ARG 34 CO 0.02 -0.67 -0.25 0.14 -0.81 0.00 0.00 175.30 173.73 2kpu s VAL 35 N 1.48 2.01 -0.05 7.11 -7.23 -0.01 -3.70 120.40 120.01 2kpu s VAL 35 Ca 0.00 -1.06 -0.16 0.00 -1.81 0.00 0.00 61.98 58.96 2kpu s VAL 35 Cb -0.19 -1.68 -0.05 0.00 0.56 0.00 0.00 36.38 35.01 2kpu s VAL 35 CO 0.05 0.56 0.41 -0.75 -0.31 0.00 0.00 175.10 175.06 2kpu s LYS 36 N -0.35 4.07 0.34 4.82 2.20 -1.08 0.31 119.74 130.05 2kpu s LYS 36 Ca 0.03 0.39 0.06 0.00 -0.36 0.00 0.00 55.97 56.08 2kpu s LYS 36 Cb -0.12 -3.30 -0.07 0.00 -1.51 0.00 0.00 37.83 32.83 2kpu s LYS 36 CO 0.01 0.50 0.01 0.95 -0.36 0.00 0.00 175.35 176.46 2kpu s THR 37 N -0.46 1.61 -0.14 3.43 -4.23 0.65 0.08 115.64 116.59 2kpu s THR 37 Ca 0.24 -2.04 0.02 0.00 -1.18 0.00 0.00 61.69 58.72 2kpu s THR 37 Cb -0.16 -2.77 0.02 0.00 1.34 0.00 0.00 72.50 70.93 2kpu s THR 37 CO 0.12 -0.08 -0.18 -1.61 -0.54 0.00 0.00 174.62 172.32 2kpu s GLU 38 N -3.78 2.62 0.00 3.99 2.02 0.12 -2.83 118.70 120.84 2kpu s GLU 38 Ca 0.34 -0.70 0.00 0.00 0.02 0.00 0.00 54.97 54.63 2kpu s GLU 38 Cb 0.08 -2.23 0.00 0.00 0.10 0.00 0.00 34.13 32.08 2kpu s GLU 38 CO 0.15 -0.11 0.00 0.41 0.02 0.00 0.00 175.26 175.73 2kpu n GLY 39 N 4.36 0.52 3.00 -1.39 0.00 -0.56 -2.35 105.19 108.76 2kpu n GLY 39 Ca -0.19 -1.43 -0.24 0.00 0.00 0.00 0.00 46.02 44.16 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 -4.00 1.36 -0.76 1.61 1.51 -1.26 -4.29 117.35 111.51 2kpu s TYR 40 Ca 0.00 -0.51 0.03 0.00 -1.01 0.00 0.00 57.07 55.58 2kpu s TYR 40 Cb 0.00 -1.03 0.20 0.00 -0.11 0.00 0.00 41.96 41.03 2kpu s TYR 40 CO 0.00 -0.29 0.66 0.09 -1.11 0.00 0.00 175.55 174.90 2kpu n ASN 41 N 3.94 3.61 -0.04 2.29 4.13 -1.26 -4.91 115.26 123.02 2kpu n ASN 41 Ca -0.22 -3.24 -0.02 0.00 1.68 0.00 0.00 54.58 52.77 2kpu n ASN 41 Cb 0.51 -0.84 -0.01 0.00 -1.54 0.00 0.00 39.78 37.90 2kpu n ASN 41 CO 0.00 0.00 0.00 1.55 0.28 0.00 0.00 177.26 179.09 2kpu h PRO 42 N 5.34 0.00 -0.00 3.52 0.14 -2.03 -3.41 132.00 135.56 2kpu h PRO 42 Ca 0.16 0.00 0.00 0.00 0.14 0.00 0.00 66.00 66.30 2kpu h PRO 42 Cb 0.75 0.00 0.00 0.00 0.14 0.00 0.00 31.00 31.89 2kpu h PRO 42 CO 0.80 0.00 -0.52 -1.13 0.14 0.00 0.00 178.00 177.29 2kpu n SER 43 N -3.94 0.69 -4.57 1.44 3.41 -1.26 -4.80 113.62 104.59 2kpu n SER 43 Ca -0.03 -0.49 -0.41 0.00 -0.26 0.00 0.00 58.87 57.68 2kpu n SER 43 Cb 0.12 0.33 -0.08 0.00 -0.26 0.00 0.00 64.21 64.32 2kpu n SER 43 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 2kpu s ILE 44 N -2.90 5.02 0.11 -1.33 1.01 -1.26 -5.05 121.20 116.79 2kpu s ILE 44 Ca 0.13 0.48 0.06 0.00 0.00 0.00 0.00 60.65 61.33 2kpu s ILE 44 Cb 0.18 -3.94 -0.04 0.00 0.01 0.00 0.00 42.46 38.67 2kpu s ILE 44 CO 0.69 -0.15 -0.07 0.20 0.00 0.00 0.00 174.94 175.61 2kpu s ASN 45 N 1.72 4.60 0.00 3.58 0.01 -1.26 -4.87 114.94 118.72 2kpu s ASN 45 Ca 0.20 -0.33 0.24 0.00 -0.71 0.00 0.00 52.86 52.26 2kpu s ASN 45 Cb -0.15 -0.95 1.25 0.00 0.41 0.00 0.00 41.25 41.81 2kpu s ASN 45 CO 0.12 0.17 1.82 1.33 -1.51 0.00 0.00 177.10 179.03 2kpu n VAL 46 N 0.60 0.21 1.11 1.60 0.24 -1.26 -2.01 118.33 118.82 2kpu n VAL 46 Ca -0.12 0.05 0.13 0.00 -2.04 0.00 0.00 64.34 62.36 2kpu n VAL 46 Cb 0.52 -0.65 0.47 0.00 -1.47 0.00 0.00 33.84 32.72 2kpu n VAL 46 CO 0.00 0.00 0.00 -3.20 -2.14 0.00 0.00 176.83 171.49 2kpu n ASN 47 N -1.27 0.35 -0.03 -1.34 5.15 -1.26 -3.94 115.26 112.93 2kpu n ASN 47 Ca 0.12 -0.11 -0.02 0.00 -0.60 0.00 0.00 54.58 53.97 2kpu n ASN 47 Cb 0.19 -0.09 -0.04 0.00 -0.53 0.00 0.00 39.78 39.31 2kpu n ASN 47 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 2kpu n GLU 48 N -1.33 2.86 -2.97 1.20 1.02 -0.85 -4.98 120.64 115.59 2kpu n GLU 48 Ca 0.09 -0.01 -0.40 0.00 -0.02 0.00 0.00 57.16 56.82 2kpu n GLU 48 Cb 0.32 -1.14 -0.05 0.00 -0.02 0.00 0.00 31.44 30.55 2kpu n GLU 48 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 2kpu s LEU 49 N -4.32 4.45 0.17 -4.62 1.43 -0.92 -5.06 118.68 109.80 2kpu s LEU 49 Ca -0.03 1.46 0.05 0.00 -1.03 0.00 0.00 54.13 54.58 2kpu s LEU 49 Cb 0.02 -3.25 -0.05 0.00 0.03 0.00 0.00 46.19 42.95 2kpu s LEU 49 CO 0.23 0.00 -0.10 -0.36 0.23 0.00 0.00 176.35 176.35 2kpu s PHE 50 N -0.01 1.38 -0.08 0.29 0.08 -1.26 -4.36 117.98 114.02 2kpu s PHE 50 Ca 0.39 -0.74 0.04 0.00 0.12 0.00 0.00 56.93 56.73 2kpu s PHE 50 Cb -0.21 -0.70 -0.01 0.00 -0.57 0.00 0.00 43.02 41.53 2kpu s PHE 50 CO 0.23 0.12 -0.20 0.00 -0.10 0.00 0.00 175.22 175.27 2kpu s ALA 51 N -3.27 2.37 0.15 5.36 0.00 -0.29 -2.56 121.76 123.51 2kpu s ALA 51 Ca 0.19 -0.98 0.10 0.00 0.00 0.00 0.00 51.96 51.27 2kpu s ALA 51 Cb 0.02 -0.89 -0.04 0.00 0.00 0.00 0.00 23.12 22.22 2kpu s ALA 51 CO 0.03 0.38 -0.23 1.52 0.00 0.00 0.00 175.76 177.45 2kpu s TYR 52 N -0.05 2.10 -0.17 0.00 -0.85 0.59 0.07 117.35 119.03 2kpu s TYR 52 Ca -0.05 -0.40 -0.02 0.00 -0.52 0.00 0.00 57.07 56.08 2kpu s TYR 52 Cb -0.14 -1.10 -0.01 0.00 0.38 0.00 0.00 41.96 41.08 2kpu s TYR 52 CO 0.04 0.35 -0.08 0.14 -1.52 0.00 0.00 175.55 174.49 2kpu s VAL 53 N -1.41 3.34 -0.67 -3.49 -7.23 -0.81 -1.33 120.40 108.80 2kpu s VAL 53 Ca 0.14 -0.53 -0.23 0.00 -1.81 0.00 0.00 61.98 59.55 2kpu s VAL 53 Cb -0.09 -2.47 0.06 0.00 0.56 0.00 0.00 36.38 34.45 2kpu s VAL 53 CO 0.07 0.48 1.02 -0.62 -0.31 0.00 0.00 175.10 175.74 2kpu s ASP 54 N 0.81 6.17 -0.16 4.85 -1.08 -1.26 -2.27 116.67 123.73 2kpu s ASP 54 Ca -0.03 -0.90 0.08 0.00 -0.52 0.00 0.00 52.55 51.19 2kpu s ASP 54 Cb -0.15 -2.44 0.49 0.00 -1.46 0.00 0.00 42.92 39.36 2kpu s ASP 54 CO 0.01 -1.52 1.30 0.18 0.52 0.00 0.00 175.17 175.67 2kpu n LEU 55 N 8.01 4.06 -4.64 -1.34 4.77 -1.25 -4.90 117.00 121.72 2kpu n LEU 55 Ca -0.03 -2.07 -0.42 0.00 -0.03 0.00 0.00 56.01 53.46 2kpu n LEU 55 Cb 0.46 -0.63 -0.03 0.00 -2.33 0.00 0.00 43.42 40.89 2kpu n LEU 55 CO 0.65 0.52 1.70 -0.94 -1.33 0.00 0.00 177.39 177.99 2kpu s SER 56 N -0.47 6.04 0.00 -1.43 1.04 -1.26 -2.83 113.70 114.79 2kpu s SER 56 Ca 0.34 2.34 0.00 0.00 0.48 0.00 0.00 55.95 59.10 2kpu s SER 56 Cb 0.26 -2.52 0.00 0.00 0.10 0.00 0.00 66.02 63.86 2kpu s SER 56 CO 0.09 -1.43 0.00 0.61 0.98 0.00 0.00 173.24 173.50 2kpu n GLY 57 N 5.04 1.13 3.80 7.32 0.00 -1.26 -4.93 105.19 116.29 2kpu n GLY 57 Ca 0.24 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.96 2kpu n GLY 57 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2kpu n SER 58 N 0.00 -4.01 -4.60 1.61 3.41 -1.13 -4.91 113.62 103.99 2kpu n SER 58 Ca 0.00 -0.70 -0.42 0.00 -0.26 0.00 0.00 58.87 57.48 2kpu n SER 58 Cb 0.00 -3.26 -0.04 0.00 -0.26 0.00 0.00 64.21 60.65 2kpu n SER 58 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 2kpu s GLU 59 N -6.48 3.86 0.46 4.33 2.02 -1.26 -5.02 118.70 116.61 2kpu s GLU 59 Ca 0.59 0.57 -0.20 0.00 0.02 0.00 0.00 54.97 55.95 2kpu s GLU 59 Cb -0.31 -3.79 -0.09 0.00 0.10 0.00 0.00 34.13 30.04 2kpu s GLU 59 CO 0.73 -0.88 1.00 -1.25 0.02 0.00 0.00 175.26 174.88 2kpu s PRO 60 N 3.32 3.98 0.00 0.39 0.04 -1.26 -4.57 135.00 136.90 2kpu s PRO 60 Ca 0.36 1.24 0.00 0.00 0.04 0.00 0.00 61.00 62.64 2kpu s PRO 60 Cb -0.13 -2.13 0.00 0.00 0.04 0.00 0.00 34.50 32.28 2kpu s PRO 60 CO 0.17 -0.26 0.00 0.41 0.04 0.00 0.00 177.00 177.36 2kpu n GLY 61 N -0.47 -2.07 3.58 0.56 0.00 0.17 -4.87 105.19 102.09 2kpu n GLY 61 Ca 0.08 -2.14 -0.42 0.00 0.00 0.00 0.00 46.02 43.54 2kpu n GLY 61 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kpu s GLU 62 N -0.44 3.49 0.12 1.61 2.02 -1.26 -0.99 118.70 123.24 2kpu s GLU 62 Ca 0.00 0.20 0.08 0.00 0.02 0.00 0.00 54.97 55.27 2kpu s GLU 62 Cb 0.00 -4.03 -0.04 0.00 0.10 0.00 0.00 34.13 30.17 2kpu s GLU 62 CO 0.00 -1.70 -0.20 -1.01 0.02 0.00 0.00 175.26 172.37 2kpu s HIS 63 N 4.96 1.79 -0.22 1.61 3.76 -0.32 -4.92 115.29 121.96 2kpu s HIS 63 Ca 0.42 -0.44 -0.18 0.00 -0.15 0.00 0.00 55.06 54.71 2kpu s HIS 63 Cb -0.08 -0.95 -0.03 0.00 1.11 0.00 0.00 32.58 32.63 2kpu s HIS 63 CO 0.25 0.24 0.51 -0.51 -0.85 0.00 0.00 174.74 174.38 2kpu s ASP 64 N -2.15 6.52 -0.02 1.40 1.01 -1.26 0.03 116.67 122.20 2kpu s ASP 64 Ca 0.09 0.63 0.07 0.00 0.71 0.00 0.00 52.55 54.05 2kpu s ASP 64 Cb -0.09 -2.29 -0.02 0.00 1.01 0.00 0.00 42.92 41.54 2kpu s ASP 64 CO 0.05 -0.20 -0.24 -0.31 0.21 0.00 0.00 175.17 174.68 2kpu s TYR 65 N 1.80 2.16 0.25 4.23 2.02 0.39 -4.95 117.35 123.24 2kpu s TYR 65 Ca 0.23 -0.44 -0.30 0.00 -0.37 0.00 0.00 57.07 56.19 2kpu s TYR 65 Cb -0.15 -1.39 -0.09 0.00 -0.40 0.00 0.00 41.96 39.92 2kpu s TYR 65 CO 0.09 -0.06 1.28 -1.21 -1.57 0.00 0.00 175.55 174.08 2kpu s GLU 66 N -0.50 4.42 -0.56 -0.62 2.02 -1.26 -0.98 118.70 121.21 2kpu s GLU 66 Ca 0.07 2.07 -0.26 0.00 0.02 0.00 0.00 54.97 56.87 2kpu s GLU 66 Cb -0.10 -3.16 0.04 0.00 0.10 0.00 0.00 34.13 31.01 2kpu s GLU 66 CO -0.00 -0.17 1.06 0.08 0.02 0.00 0.00 175.26 176.25 2kpu s VAL 67 N -0.43 4.21 -0.44 2.63 1.01 -0.24 -4.43 120.40 122.70 2kpu s VAL 67 Ca 0.53 0.59 -0.12 0.00 0.00 0.00 0.00 61.98 62.98 2kpu s VAL 67 Cb -0.37 -4.63 0.08 0.00 0.00 0.00 0.00 36.38 31.46 2kpu s VAL 67 CO 0.43 -1.22 0.32 -0.54 0.00 0.00 0.00 175.10 174.10 2kpu s LYS 68 N 4.43 2.78 0.05 2.72 1.02 -0.44 -4.91 119.74 125.38 2kpu s LYS 68 Ca 0.37 -1.41 -0.17 0.00 0.02 0.00 0.00 55.97 54.77 2kpu s LYS 68 Cb -0.10 -3.94 -0.06 0.00 -0.52 0.00 0.00 37.83 33.20 2kpu s LYS 68 CO 0.22 -0.99 0.50 0.08 -0.92 0.00 0.00 175.35 174.25 2kpu s VAL 69 N 1.52 4.86 0.11 3.17 1.01 -1.26 -0.30 120.40 129.50 2kpu s VAL 69 Ca 0.03 1.05 -0.31 0.00 0.00 0.00 0.00 61.98 62.76 2kpu s VAL 69 Cb -0.24 -3.82 -0.08 0.00 0.00 0.00 0.00 36.38 32.24 2kpu s VAL 69 CO 0.04 0.55 1.52 -1.61 0.00 0.00 0.00 175.10 175.60 2kpu s GLU 70 N -1.13 4.25 -0.10 2.72 2.02 -1.06 -4.93 118.70 120.47 2kpu s GLU 70 Ca 0.27 2.22 -0.29 0.00 0.02 0.00 0.00 54.97 57.19 2kpu s GLU 70 Cb -0.18 -3.35 -0.06 0.00 0.10 0.00 0.00 34.13 30.64 2kpu s GLU 70 CO 0.17 -0.58 1.95 -2.14 0.02 0.00 0.00 175.26 174.68 2kpu s PRO 71 N 1.67 3.76 -0.18 0.39 0.02 -1.26 -4.94 135.00 134.46 2kpu s PRO 71 Ca 0.69 2.21 -0.28 0.00 0.02 0.00 0.00 61.00 63.63 2kpu s PRO 71 Cb -0.39 -4.19 -0.00 0.00 0.02 0.00 0.00 34.50 29.93 2kpu s PRO 71 CO 0.31 -1.38 0.97 0.42 -0.33 0.00 0.00 177.00 176.99 2kpu s ILE 72 N 5.79 4.77 0.24 2.83 1.09 -1.26 -5.01 121.20 129.64 2kpu s ILE 72 Ca 0.88 1.91 -0.30 0.00 -1.10 0.00 0.00 60.65 62.04 2kpu s ILE 72 Cb -0.35 -4.26 -0.09 0.00 -1.06 0.00 0.00 42.46 36.69 2kpu s ILE 72 CO 0.36 -0.06 1.31 -2.84 -0.10 0.00 0.00 174.94 173.61 2kpu s PRO 73 N 2.54 4.38 0.00 2.79 0.02 -1.26 -3.17 135.00 140.31 2kpu s PRO 73 Ca 0.44 2.10 0.00 0.00 0.02 0.00 0.00 61.00 63.56 2kpu s PRO 73 Cb -0.16 -3.16 0.00 0.00 0.02 0.00 0.00 34.50 31.20 2kpu s PRO 73 CO 0.11 -0.23 0.00 0.09 -0.33 0.00 0.00 177.00 176.65 2kpu n ASN 74 N 2.14 -2.90 -3.87 2.53 5.03 -1.26 -4.97 115.26 111.96 2kpu n ASN 74 Ca 0.05 0.00 -0.18 0.00 0.87 0.00 0.00 54.58 55.31 2kpu n ASN 74 Cb 0.42 -1.55 -0.16 0.00 -1.02 0.00 0.00 39.78 37.48 2kpu n ASN 74 CO 0.00 0.00 0.00 -0.63 -1.83 0.00 0.00 177.26 174.80 2kpu s ILE 75 N -1.94 0.38 -0.06 2.41 1.01 -1.19 -4.78 121.20 117.02 2kpu s ILE 75 Ca 0.00 -0.06 -0.25 0.00 0.00 0.00 0.00 60.65 60.34 2kpu s ILE 75 Cb 0.00 -0.42 -0.03 0.00 0.01 0.00 0.00 42.46 42.02 2kpu s ILE 75 CO 0.00 0.18 0.78 -0.75 0.00 0.00 0.00 174.94 175.15 2kpu s LYS 76 N 0.80 4.46 -0.07 2.79 2.20 -0.99 -4.56 119.74 124.37 2kpu s LYS 76 Ca -0.09 1.02 -0.16 0.00 -0.36 0.00 0.00 55.97 56.38 2kpu s LYS 76 Cb -0.13 -3.46 -0.05 0.00 -1.51 0.00 0.00 37.83 32.69 2kpu s LYS 76 CO -0.01 0.01 0.44 -1.50 -0.36 0.00 0.00 175.35 173.93 2kpu s ILE 77 N 0.94 5.11 -0.06 5.43 2.07 -1.26 0.11 121.20 133.54 2kpu s ILE 77 Ca 0.41 0.88 -0.10 0.00 -1.41 0.00 0.00 60.65 60.43 2kpu s ILE 77 Cb -0.18 -3.76 -0.03 0.00 0.13 0.00 0.00 42.46 38.61 2kpu s ILE 77 CO 0.20 0.44 -0.20 0.52 -1.91 0.00 0.00 174.94 174.00 2kpu n VAL 78 N 2.85 1.33 -4.95 4.00 0.31 0.11 -4.93 118.33 117.05 2kpu n VAL 78 Ca -0.10 0.25 -0.32 0.00 -0.01 0.00 0.00 64.34 64.16 2kpu n VAL 78 Cb 0.52 -2.00 -0.16 0.00 -0.91 0.00 0.00 33.84 31.28 2kpu n VAL 78 CO 0.00 0.00 0.00 -1.61 -1.32 0.00 0.00 176.83 173.90 2kpu s GLU 79 N -2.47 3.12 -0.33 5.55 2.02 -1.01 -4.96 118.70 120.63 2kpu s GLU 79 Ca -0.16 -0.83 -0.04 0.00 0.02 0.00 0.00 54.97 53.96 2kpu s GLU 79 Cb 0.02 -2.42 0.05 0.00 0.10 0.00 0.00 34.13 31.88 2kpu s GLU 79 CO 0.24 0.13 0.07 0.42 0.02 0.00 0.00 175.26 176.13 2kpu s ILE 80 N 0.49 3.42 -0.03 -1.63 1.01 -1.26 -2.62 121.20 120.58 2kpu s ILE 80 Ca -0.14 -1.28 -0.01 0.00 0.00 0.00 0.00 60.65 59.22 2kpu s ILE 80 Cb -0.17 -2.97 0.03 0.00 0.01 0.00 0.00 42.46 39.36 2kpu s ILE 80 CO 0.05 -0.17 0.04 -0.94 0.00 0.00 0.00 174.94 173.91 2kpu s SER 81 N 1.37 0.43 0.60 3.58 1.04 -1.24 -3.74 113.70 115.74 2kpu s SER 81 Ca -0.03 0.04 -0.11 0.00 0.48 0.00 0.00 55.95 56.34 2kpu s SER 81 Cb -0.20 -0.11 -0.04 0.00 0.10 0.00 0.00 66.02 65.77 2kpu s SER 81 CO 0.01 -0.16 1.01 -2.84 0.98 0.00 0.00 173.24 172.23 2kpu s PRO 82 N 1.40 3.61 -0.14 4.02 0.02 -1.26 -1.94 135.00 140.70 2kpu s PRO 82 Ca -0.05 0.71 -0.28 0.00 0.02 0.00 0.00 61.00 61.40 2kpu s PRO 82 Cb -0.13 -2.11 -0.25 0.00 0.02 0.00 0.00 34.50 32.04 2kpu s PRO 82 CO -0.03 -0.53 0.73 0.00 -0.33 0.00 0.00 177.00 176.84 2kpu h ARG 83 N -0.22 0.00 -4.81 5.54 3.08 -1.92 -3.43 114.38 112.61 2kpu h ARG 83 Ca -0.44 0.00 -0.45 0.00 0.07 0.00 0.00 59.98 59.16 2kpu h ARG 83 Cb 1.19 0.00 -0.30 0.00 0.08 0.00 0.00 29.97 30.94 2kpu h ARG 83 CO 0.62 0.97 -0.80 0.08 -1.07 0.00 0.00 179.97 179.77 2kpu s VAL 84 N -2.20 0.90 -0.08 2.04 1.01 -1.26 -1.07 120.40 119.73 2kpu s VAL 84 Ca -0.19 -0.45 0.04 0.00 0.00 0.00 0.00 61.98 61.39 2kpu s VAL 84 Cb -0.03 -0.78 -0.01 0.00 0.00 0.00 0.00 36.38 35.56 2kpu s VAL 84 CO 0.66 0.27 -0.21 0.68 0.00 0.00 0.00 175.10 176.51 2kpu s VAL 85 N 0.02 2.43 -0.56 2.92 -7.23 -0.15 -4.92 120.40 112.91 2kpu s VAL 85 Ca -0.01 -0.92 -0.25 0.00 -1.81 0.00 0.00 61.98 59.00 2kpu s VAL 85 Cb -0.08 -1.94 0.04 0.00 0.56 0.00 0.00 36.38 34.97 2kpu s VAL 85 CO 0.00 0.56 0.99 -0.89 -0.31 0.00 0.00 175.10 175.46 2kpu s THR 86 N -0.07 4.31 -0.17 5.32 2.01 -1.26 -0.46 115.64 125.32 2kpu s THR 86 Ca -0.05 0.40 -0.06 0.00 0.31 0.00 0.00 61.69 62.29 2kpu s THR 86 Cb -0.14 -4.58 -0.04 0.00 0.01 0.00 0.00 72.50 67.75 2kpu s THR 86 CO 0.04 -1.16 0.04 -0.76 -0.69 0.00 0.00 174.62 172.09 2kpu s LEU 87 N 4.16 3.70 -0.50 4.42 1.43 0.10 -4.84 118.68 127.15 2kpu s LEU 87 Ca 0.33 0.05 -0.19 0.00 -1.03 0.00 0.00 54.13 53.28 2kpu s LEU 87 Cb -0.11 -1.92 0.05 0.00 0.03 0.00 0.00 46.19 44.24 2kpu s LEU 87 CO 0.20 0.19 0.61 -1.58 0.23 0.00 0.00 176.35 176.00 2kpu s GLN 88 N 0.29 3.13 -0.16 1.70 0.74 -1.26 -1.17 119.66 122.93 2kpu s GLN 88 Ca 0.02 -0.84 -0.18 0.00 0.05 0.00 0.00 55.36 54.41 2kpu s GLN 88 Cb -0.13 -4.08 -0.04 0.00 1.10 0.00 0.00 33.01 29.87 2kpu s GLN 88 CO 0.01 -1.18 0.49 -0.51 -0.55 0.00 0.00 175.29 173.55 2kpu s LEU 89 N 2.61 4.20 0.13 3.68 1.43 -0.16 -2.41 118.68 128.16 2kpu s LEU 89 Ca 0.15 0.72 0.10 0.00 -1.03 0.00 0.00 54.13 54.08 2kpu s LEU 89 Cb -0.19 -2.69 -0.04 0.00 0.03 0.00 0.00 46.19 43.31 2kpu s LEU 89 CO 0.13 -0.09 -0.23 -0.70 0.23 0.00 0.00 176.35 175.68 2kpu s GLU 90 N 1.17 1.56 0.21 1.70 2.12 0.93 0.44 118.70 126.83 2kpu s GLU 90 Ca 0.24 -1.30 -0.30 0.00 0.36 0.00 0.00 54.97 53.98 2kpu s GLU 90 Cb -0.15 -1.98 -0.08 0.00 0.26 0.00 0.00 34.13 32.18 2kpu s GLU 90 CO 0.10 0.46 1.03 -1.01 -0.54 0.00 0.00 175.26 175.29 2kpu s HIS 91 N -1.14 3.75 0.15 5.30 3.76 -1.26 -0.38 115.29 125.48 2kpu s HIS 91 Ca 0.16 1.76 0.32 0.00 -0.15 0.00 0.00 55.06 57.15 2kpu s HIS 91 Cb -0.10 -3.15 1.35 0.00 1.11 0.00 0.00 32.58 31.80 2kpu s HIS 91 CO 0.08 -0.11 1.98 1.25 -0.85 0.00 0.00 174.74 177.09 2kpu h HIS 92 N 4.58 0.00 -2.75 1.40 2.76 -1.50 -3.31 115.15 116.33 2kpu h HIS 92 Ca -0.45 0.00 -0.73 0.00 -2.20 0.00 0.00 60.37 56.99 2kpu h HIS 92 Cb 1.21 0.00 -0.20 0.00 1.55 0.00 0.00 27.41 29.96 2kpu h HIS 92 CO 0.62 0.04 0.78 -1.01 -1.30 0.00 0.00 177.93 177.05 2kpu s HIS 93 N -3.72 3.46 -0.59 5.26 3.76 -1.26 -4.99 115.29 117.21 2kpu s HIS 93 Ca 0.01 -1.82 -0.27 0.00 -0.15 0.00 0.00 55.06 52.82 2kpu s HIS 93 Cb 0.10 -4.15 -0.01 0.00 1.11 0.00 0.00 32.58 29.62 2kpu s HIS 93 CO 0.55 -1.31 1.76 -1.01 -0.85 0.00 0.00 174.74 173.89 2kpu s HIS 94 N 1.52 1.78 0.46 1.40 0.09 -1.25 -4.96 115.29 114.33 2kpu s HIS 94 Ca 0.32 0.67 0.01 0.00 -0.00 0.00 0.00 55.06 56.07 2kpu s HIS 94 Cb -0.06 -4.17 0.00 0.00 -0.00 0.00 0.00 32.58 28.36 2kpu s HIS 94 CO -0.07 -2.32 0.67 -1.01 -0.00 0.00 0.00 174.74 172.01 2kpu s HIS 95 N 8.31 3.12 -0.16 1.40 3.76 -1.26 -5.19 115.29 125.27 2kpu s HIS 95 Ca 0.64 0.11 0.01 0.00 -0.15 0.00 0.00 55.06 55.67 2kpu s HIS 95 Cb -0.13 -2.38 0.01 0.00 1.11 0.00 0.00 32.58 31.20 2kpu s HIS 95 CO 0.22 -0.43 0.54 0.72 -0.85 0.00 0.00 174.74 174.94