#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kem n ILE 2 N 0.00 0.00 0.00 -3.67 5.41 0.37 -4.60 119.36 116.87 2kem n ILE 2 Ca 0.00 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.75 2kem n ILE 2 Cb 0.00 -0.10 0.00 0.00 -0.71 0.00 0.00 39.64 38.83 2kem n ILE 2 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 176.55 176.44 2kem n LEU 3 N -1.33 0.57 0.06 1.39 0.00 -1.26 -3.16 117.00 113.26 2kem n LEU 3 Ca 0.00 0.00 0.11 0.00 0.00 0.00 0.00 56.01 56.12 2kem n LEU 3 Cb 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43.42 43.43 2kem n LEU 3 CO 0.00 -0.05 -0.04 -1.14 0.00 0.00 0.00 177.39 176.16 2kem n ARG 4 N -2.53 0.46 -0.09 1.96 0.00 -1.26 -4.27 116.66 110.93 2kem n ARG 4 Ca 0.00 0.04 -0.23 0.00 -0.00 0.00 0.00 57.85 57.65 2kem n ARG 4 Cb 0.28 -1.69 -0.12 0.00 0.00 0.00 0.00 32.46 30.93 2kem n ARG 4 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.63 178.35 2kem n HIS 5 N -2.31 0.72 0.00 -0.14 8.25 -1.26 -4.99 115.22 115.49 2kem n HIS 5 Ca 0.01 0.25 0.00 0.00 -0.26 0.00 0.00 57.72 57.72 2kem n HIS 5 Cb 0.50 -1.08 0.00 0.00 1.12 0.00 0.00 29.99 30.53 2kem n HIS 5 CO 0.00 0.00 0.00 -1.13 0.64 0.00 0.00 176.34 175.85 2kem n SER 6 N -4.05 0.00 -3.00 0.41 3.41 -1.26 -4.67 113.62 104.46 2kem n SER 6 Ca -0.39 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.22 2kem n SER 6 Cb 0.85 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.80 2kem n SER 6 CO 0.00 0.00 0.00 0.80 -0.16 0.00 0.00 175.04 175.68 2kem n MET 7 N 0.00 2.45 -4.03 4.33 1.56 -1.19 -0.48 117.12 119.77 2kem n MET 7 Ca 0.00 0.00 -0.34 0.00 -0.27 0.00 0.00 57.70 57.09 2kem n MET 7 Cb 0.00 0.00 -0.06 0.00 2.15 0.00 0.00 33.22 35.31 2kem n MET 7 CO 0.00 0.00 0.00 -0.51 -0.73 0.00 0.00 175.97 174.73 2kem s ASP 8 N -1.00 5.99 0.23 6.12 1.11 -1.26 -4.83 116.67 123.03 2kem s ASP 8 Ca 0.00 0.29 -0.06 0.00 0.18 0.00 0.00 52.55 52.96 2kem s ASP 8 Cb 0.00 -1.83 0.39 0.00 1.07 0.00 0.00 42.92 42.56 2kem s ASP 8 CO 0.00 0.32 1.75 -0.65 1.18 0.00 0.00 175.17 177.77 2kem h PRO 9 N 4.41 0.47 -0.94 8.23 0.11 -1.91 -1.01 132.00 141.37 2kem h PRO 9 Ca -0.51 -0.03 -0.13 0.00 0.11 0.00 0.00 66.00 65.44 2kem h PRO 9 Cb 1.20 -0.11 -0.08 0.00 0.11 0.00 0.00 31.00 32.12 2kem h PRO 9 CO 0.62 0.31 0.16 -0.35 -0.21 0.00 0.00 178.00 178.53 2kem n PRO 10 N -4.96 1.92 -0.03 1.05 -0.04 -1.26 -4.20 135.00 127.48 2kem n PRO 10 Ca 0.12 -1.23 -0.03 0.00 -0.04 0.00 0.00 63.50 62.32 2kem n PRO 10 Cb 0.35 -1.60 -0.01 0.00 -0.04 0.00 0.00 33.50 32.20 2kem n PRO 10 CO 0.00 0.00 0.00 2.41 -0.04 0.00 0.00 175.50 177.87 2kem n THR 11 N -0.00 0.61 -0.07 0.52 -1.04 -0.38 -4.22 114.28 109.70 2kem n THR 11 Ca 0.19 0.37 -0.05 0.00 -2.04 0.00 0.00 64.05 62.52 2kem n THR 11 Cb 0.84 -1.87 -0.02 0.00 -1.82 0.00 0.00 70.33 67.47 2kem n THR 11 CO 0.00 0.00 0.00 -0.26 -0.64 0.00 0.00 175.07 174.17 2kem h PHE 12 N -0.42 0.00 0.00 -1.42 -1.00 -1.76 -2.00 116.94 110.34 2kem h PHE 12 Ca 0.00 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.78 2kem h PHE 12 Cb 0.32 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.88 2kem h PHE 12 CO -0.14 0.12 0.00 0.00 -1.61 0.00 0.00 178.31 176.68 2kem h THR 13 N -1.00 0.00 0.00 -1.55 1.03 -1.89 0.97 112.91 110.47 2kem h THR 13 Ca -0.02 -0.01 -0.18 0.00 -0.01 0.00 0.00 66.41 66.18 2kem h THR 13 Cb 0.44 0.93 -0.03 0.00 -1.07 0.00 0.00 68.15 68.42 2kem h THR 13 CO -0.01 0.00 -1.18 0.33 -0.01 0.00 0.00 175.52 174.65 2kem n PHE 14 N -2.95 0.86 -0.11 0.00 -0.00 -1.26 -4.11 117.46 109.89 2kem n PHE 14 Ca -0.03 0.37 -0.25 0.00 -0.00 0.00 0.00 57.45 57.55 2kem n PHE 14 Cb 0.07 -0.98 -0.11 0.00 -0.00 0.00 0.00 39.48 38.46 2kem n PHE 14 CO 0.00 0.00 0.00 0.09 -0.00 0.00 0.00 176.76 176.85 2kem n ASN 15 N -4.47 1.93 0.26 -2.13 3.02 -0.76 -4.32 115.26 108.79 2kem n ASN 15 Ca -0.27 0.34 0.11 0.00 -0.03 0.00 0.00 54.58 54.73 2kem n ASN 15 Cb 0.58 -0.86 0.71 0.00 -0.61 0.00 0.00 39.78 39.60 2kem n ASN 15 CO 0.00 0.00 0.00 -0.26 -2.62 0.00 0.00 177.26 174.38 2kem h PHE 16 N -0.86 0.00 -3.28 3.10 -1.00 0.84 -3.35 116.94 112.39 2kem h PHE 16 Ca -0.52 0.00 -0.57 0.00 2.81 0.00 0.00 57.97 59.69 2kem h PHE 16 Cb 1.53 0.00 -0.05 0.00 3.61 0.00 0.00 35.95 41.04 2kem h PHE 16 CO 0.01 0.11 -0.02 1.21 -1.61 0.00 0.00 178.31 178.01 2kem s ASN 17 N -6.42 7.03 0.00 2.17 3.84 0.66 -3.94 114.94 118.28 2kem s ASN 17 Ca -0.04 1.22 0.00 0.00 0.21 0.00 0.00 52.86 54.26 2kem s ASN 17 Cb 0.14 -2.37 0.00 0.00 -0.55 0.00 0.00 41.25 38.48 2kem s ASN 17 CO 0.61 0.19 0.00 -3.20 -2.79 0.00 0.00 177.10 171.91 2kem n ASN 18 N 2.21 0.00 -3.42 -4.21 2.85 -1.26 -4.76 115.26 106.67 2kem n ASN 18 Ca -0.09 0.00 -0.11 0.00 -0.11 0.00 0.00 54.58 54.28 2kem n ASN 18 Cb 0.51 0.00 -0.02 0.00 1.24 0.00 0.00 39.78 41.51 2kem n ASN 18 CO 0.00 0.00 0.00 -1.61 -2.11 0.00 0.00 177.26 173.54 2kem s GLU 19 N 0.00 1.90 0.02 1.20 2.02 -1.25 -4.97 118.70 117.62 2kem s GLU 19 Ca 0.00 -1.44 -0.09 0.00 0.02 0.00 0.00 54.97 53.46 2kem s GLU 19 Cb 0.00 0.53 -0.04 0.00 0.10 0.00 0.00 34.13 34.71 2kem s GLU 19 CO 0.00 -0.83 1.13 -1.35 0.02 0.00 0.00 175.26 174.23 2kem h PRO 20 N 2.10 -0.26 0.00 0.39 0.11 -1.79 -3.38 132.00 129.17 2kem h PRO 20 Ca -0.28 0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.85 2kem h PRO 20 Cb 1.25 0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.42 2kem h PRO 20 CO 0.37 -0.17 0.00 -2.67 -0.21 0.00 0.00 178.00 175.32 2kem n TRP 21 N -2.98 0.00 -3.69 0.65 4.27 -1.26 -4.32 117.44 110.11 2kem n TRP 21 Ca -0.03 0.00 -0.10 0.00 -3.89 0.00 0.00 57.50 53.47 2kem n TRP 21 Cb 0.12 0.00 -0.11 0.00 -1.36 0.00 0.00 31.31 29.96 2kem n TRP 21 CO 0.00 0.00 0.00 0.14 -2.29 0.00 0.00 177.69 175.54 2kem s VAL 22 N 0.00 -0.02 0.55 -1.67 -7.23 -1.26 -4.86 120.40 105.90 2kem s VAL 22 Ca 0.00 0.09 0.22 0.00 -1.81 0.00 0.00 61.98 60.48 2kem s VAL 22 Cb 0.00 -0.62 0.31 0.00 0.56 0.00 0.00 36.38 36.64 2kem s VAL 22 CO 0.00 0.04 2.16 -0.09 -0.31 0.00 0.00 175.10 176.90 2kem h ARG 23 N 7.10 0.00 -3.40 4.82 2.43 -2.01 -3.34 114.38 119.97 2kem h ARG 23 Ca -0.37 0.00 -0.58 0.00 -0.81 0.00 0.00 59.98 58.23 2kem h ARG 23 Cb 1.18 0.00 -0.40 0.00 -0.42 0.00 0.00 29.97 30.33 2kem h ARG 23 CO 0.29 0.00 -0.76 0.20 -1.51 0.00 0.00 179.97 178.19 2kem s GLY 24 N -4.07 1.03 0.00 2.80 0.00 -1.26 -5.10 107.32 100.72 2kem s GLY 24 Ca -0.05 -1.65 -0.15 0.00 0.00 0.00 0.00 44.72 42.87 2kem s GLY 24 CO 0.63 1.68 0.39 0.54 0.00 0.00 0.00 173.10 176.35 2kem n ARG 25 N 4.81 0.00 -3.27 2.90 1.74 -1.26 -4.96 116.66 116.62 2kem n ARG 25 Ca -0.02 0.00 0.03 0.00 -0.77 0.00 0.00 57.85 57.09 2kem n ARG 25 Cb 0.41 -0.55 -0.02 0.00 -1.02 0.00 0.00 32.46 31.28 2kem n ARG 25 CO 0.00 0.00 0.00 -1.58 -1.52 0.00 0.00 177.63 174.53 2kem s HIS 26 N -0.00 -1.43 -1.09 -1.55 2.46 -1.26 -4.97 115.29 107.45 2kem s HIS 26 Ca 0.33 1.74 -0.00 0.00 0.47 0.00 0.00 55.06 57.61 2kem s HIS 26 Cb -0.47 0.59 0.00 0.00 -0.13 0.00 0.00 32.58 32.57 2kem s HIS 26 CO 0.21 -0.77 0.91 0.39 -2.47 0.00 0.00 174.74 173.01 2kem n GLU 27 N 5.42 -6.03 -1.11 2.88 1.02 -1.26 -4.94 120.64 116.61 2kem n GLU 27 Ca -0.04 0.77 -0.36 0.00 -0.02 0.00 0.00 57.16 57.51 2kem n GLU 27 Cb 0.51 -5.55 0.07 0.00 -0.02 0.00 0.00 31.44 26.45 2kem n GLU 27 CO 0.00 0.00 0.00 2.41 1.18 0.00 0.00 177.13 180.72 2kem n THR 28 N -3.86 1.00 -3.69 2.62 -1.04 -1.26 -4.77 114.28 103.29 2kem n THR 28 Ca -0.26 -0.37 -0.15 0.00 -2.04 0.00 0.00 64.05 61.24 2kem n THR 28 Cb 0.65 -0.57 -0.08 0.00 -1.82 0.00 0.00 70.33 68.51 2kem n THR 28 CO 0.00 0.00 0.00 -0.72 -0.64 0.00 0.00 175.07 173.71 2kem s TYR 29 N -2.05 -0.38 -0.02 -1.42 -0.85 -1.26 -2.72 117.35 108.66 2kem s TYR 29 Ca 0.60 0.71 -0.01 0.00 -0.52 0.00 0.00 57.07 57.84 2kem s TYR 29 Cb -0.31 0.20 0.01 0.00 0.38 0.00 0.00 41.96 42.24 2kem s TYR 29 CO 0.64 -0.42 0.04 -0.48 -1.52 0.00 0.00 175.55 173.81 2kem s LEU 30 N -0.95 1.79 0.01 -3.49 0.05 -0.55 -3.99 118.68 111.55 2kem s LEU 30 Ca -0.10 0.08 -0.22 0.00 0.05 0.00 0.00 54.13 53.95 2kem s LEU 30 Cb -0.03 0.13 -0.05 0.00 -2.05 0.00 0.00 46.19 44.19 2kem s LEU 30 CO 0.05 -0.02 0.65 0.00 -0.55 0.00 0.00 176.35 176.48 2kem s TYR 32 N -0.15 3.39 -0.18 0.00 1.13 -1.12 -0.22 117.35 120.19 2kem s TYR 32 Ca 0.33 0.36 -0.01 0.00 -1.41 0.00 0.00 57.07 56.34 2kem s TYR 32 Cb -0.19 -1.86 0.05 0.00 -1.10 0.00 0.00 41.96 38.86 2kem s TYR 32 CO 0.19 0.61 -0.01 -2.00 -2.51 0.00 0.00 175.55 171.83 2kem s GLU 33 N -1.01 1.09 0.02 -3.49 2.12 -0.65 -1.66 118.70 115.11 2kem s GLU 33 Ca 0.15 -0.53 0.06 0.00 0.36 0.00 0.00 54.97 55.00 2kem s GLU 33 Cb -0.12 -2.10 -0.02 0.00 0.26 0.00 0.00 34.13 32.16 2kem s GLU 33 CO 0.04 -0.54 -0.17 0.14 -0.54 0.00 0.00 175.26 174.18 2kem s VAL 34 N 1.70 1.35 0.50 3.70 -7.23 -1.21 0.33 120.40 119.54 2kem s VAL 34 Ca -0.01 -0.91 0.08 0.00 -1.81 0.00 0.00 61.98 59.34 2kem s VAL 34 Cb -0.17 -1.16 0.04 0.00 0.56 0.00 0.00 36.38 35.66 2kem s VAL 34 CO -0.07 0.23 0.62 -1.61 -0.31 0.00 0.00 175.10 173.97 2kem s GLU 35 N -0.78 2.51 -0.28 4.82 2.02 -0.91 -4.70 118.70 121.37 2kem s GLU 35 Ca 0.05 -1.52 -0.03 0.00 0.02 0.00 0.00 54.97 53.49 2kem s GLU 35 Cb -0.07 -2.60 0.03 0.00 0.10 0.00 0.00 34.13 31.59 2kem s GLU 35 CO 0.00 -0.55 0.00 1.03 0.02 0.00 0.00 175.26 175.77 2kem s ARG 36 N -4.45 2.75 -0.42 1.61 0.52 -0.65 -2.06 118.95 116.24 2kem s ARG 36 Ca 0.55 -1.06 -0.17 0.00 -0.52 0.00 0.00 55.73 54.53 2kem s ARG 36 Cb -0.07 -3.17 0.02 0.00 0.52 0.00 0.00 34.95 32.25 2kem s ARG 36 CO 0.34 -0.50 0.45 -1.64 0.02 0.00 0.00 175.30 173.97 2kem s MET 37 N 1.35 3.12 -0.83 3.54 -1.94 0.30 0.10 119.30 124.94 2kem s MET 37 Ca -0.01 -0.72 0.02 0.00 -1.71 0.00 0.00 55.69 53.26 2kem s MET 37 Cb -0.18 -3.96 0.29 0.00 2.01 0.00 0.00 34.83 32.99 2kem s MET 37 CO -0.01 -0.86 1.17 0.72 -0.01 0.00 0.00 175.02 176.03 2kem n HIS 38 N 5.64 3.13 -3.95 -0.03 8.25 -0.94 -3.25 115.22 124.08 2kem n HIS 38 Ca -0.07 -3.39 -0.27 0.00 -0.26 0.00 0.00 57.72 53.73 2kem n HIS 38 Cb 0.47 -0.86 -0.02 0.00 1.12 0.00 0.00 29.99 30.70 2kem n HIS 38 CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 2kem n ASN 39 N 0.69 -0.94 0.00 0.41 3.02 -1.26 -2.96 115.26 114.22 2kem n ASN 39 Ca 0.31 -1.04 0.00 0.00 -0.03 0.00 0.00 54.58 53.82 2kem n ASN 39 Cb 0.36 -2.93 0.00 0.00 -0.61 0.00 0.00 39.78 36.60 2kem n ASN 39 CO 0.00 0.00 0.00 -0.67 -2.62 0.00 0.00 177.26 173.97 2kem n ASP 40 N -2.91 0.00 -4.91 6.41 2.03 -1.26 -5.12 116.55 110.78 2kem n ASP 40 Ca -0.28 0.00 -0.27 0.00 0.52 0.00 0.00 54.79 54.76 2kem n ASP 40 Cb 0.67 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 41.08 2kem n ASP 40 CO 0.00 0.00 0.00 -0.89 -1.92 0.00 0.00 177.20 174.39 2kem s THR 41 N -0.87 4.68 -0.43 5.18 2.01 -1.15 -5.07 115.64 119.99 2kem s THR 41 Ca 0.00 0.14 0.06 0.00 0.31 0.00 0.00 61.69 62.20 2kem s THR 41 Cb 0.00 -3.79 0.17 0.00 0.01 0.00 0.00 72.50 68.90 2kem s THR 41 CO 0.00 -0.77 0.56 -1.66 -0.69 0.00 0.00 174.62 172.06 2kem s TRP 42 N -2.77 -1.10 -0.92 4.92 -2.14 -0.88 -2.21 118.94 113.84 2kem s TRP 42 Ca 0.48 -0.43 -0.24 0.00 2.66 0.00 0.00 56.10 58.57 2kem s TRP 42 Cb -0.10 0.03 0.03 0.00 -3.10 0.00 0.00 33.47 30.32 2kem s TRP 42 CO 0.45 -1.12 1.50 0.08 -2.66 0.00 0.00 176.95 175.20 2kem s VAL 43 N 1.37 3.78 -0.19 -0.66 1.01 0.11 -4.67 120.40 121.16 2kem s VAL 43 Ca 0.21 -0.40 -0.13 0.00 0.00 0.00 0.00 61.98 61.66 2kem s VAL 43 Cb -0.06 -4.83 -0.05 0.00 0.00 0.00 0.00 36.38 31.45 2kem s VAL 43 CO -0.06 -1.73 0.25 -1.59 0.00 0.00 0.00 175.10 171.96 2kem s LYS 44 N 5.53 4.19 -0.30 2.72 0.00 -1.26 -1.64 119.74 128.98 2kem s LYS 44 Ca 0.48 -0.03 -0.17 0.00 0.00 0.00 0.00 55.97 56.26 2kem s LYS 44 Cb -0.03 -3.47 0.21 0.00 0.00 0.00 0.00 37.83 34.54 2kem s LYS 44 CO -0.02 0.17 1.28 -1.17 0.00 0.00 0.00 175.35 175.61 2kem s LEU 45 N 0.71 -0.04 -0.74 2.77 0.20 -1.26 -5.07 118.68 115.24 2kem s LEU 45 Ca 0.13 0.06 -0.25 0.00 0.69 0.00 0.00 54.13 54.77 2kem s LEU 45 Cb -0.13 1.05 -0.14 0.00 -0.43 0.00 0.00 46.19 46.54 2kem s LEU 45 CO 0.03 -0.01 2.41 0.59 -0.29 0.00 0.00 176.35 179.08 2kem n ASN 46 N 3.37 1.65 -0.05 3.68 4.13 -1.26 -4.62 115.26 122.15 2kem n ASN 46 Ca -0.15 -1.17 -0.02 0.00 1.68 0.00 0.00 54.58 54.92 2kem n ASN 46 Cb 0.56 -1.55 -0.11 0.00 -1.54 0.00 0.00 39.78 37.14 2kem n ASN 46 CO 0.00 0.00 0.00 1.67 0.28 0.00 0.00 177.26 179.21 2kem n GLN 47 N 8.60 1.33 0.00 3.52 7.27 -1.26 -4.97 117.38 131.87 2kem n GLN 47 Ca 0.47 -0.05 0.00 0.00 0.07 0.00 0.00 57.00 57.49 2kem n GLN 47 Cb 0.43 -1.36 0.00 0.00 2.41 0.00 0.00 30.24 31.72 2kem n GLN 47 CO 0.00 0.00 0.00 0.54 0.07 0.00 0.00 177.06 177.67 2kem n ARG 48 N -2.37 0.00 -2.03 3.69 1.74 -1.26 -5.07 116.66 111.35 2kem n ARG 48 Ca -0.17 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.91 2kem n ARG 48 Cb 0.78 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 32.22 2kem n ARG 48 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 2kem n ARG 49 N -0.72 0.00 -3.63 5.56 1.74 -0.66 -4.77 116.66 114.18 2kem n ARG 49 Ca 0.00 0.00 -0.13 0.00 -0.77 0.00 0.00 57.85 56.95 2kem n ARG 49 Cb 0.00 -2.45 -0.07 0.00 -1.02 0.00 0.00 32.46 28.92 2kem n ARG 49 CO 0.00 0.00 0.00 0.20 -1.52 0.00 0.00 177.63 176.31 2kem s GLY 50 N -2.96 -0.45 0.00 -0.13 0.00 -0.71 -4.37 107.32 98.69 2kem s GLY 50 Ca 0.00 2.15 0.00 0.00 0.00 0.00 0.00 44.72 46.87 2kem s GLY 50 CO 0.00 1.74 0.00 0.33 0.00 0.00 0.00 173.10 175.17 2kem n PHE 51 N 2.52 0.00 -1.93 1.90 7.35 -0.24 -2.77 117.46 124.28 2kem n PHE 51 Ca -0.14 0.00 -0.25 0.00 -0.76 0.00 0.00 57.45 56.30 2kem n PHE 51 Cb 0.55 0.00 0.17 0.00 0.35 0.00 0.00 39.48 40.55 2kem n PHE 51 CO 0.00 0.00 0.00 1.28 -0.76 0.00 0.00 176.76 177.28 2kem n LEU 52 N 0.00 0.00 -3.12 -2.13 7.99 -1.20 -4.70 117.00 113.84 2kem n LEU 52 Ca 0.00 -1.38 -0.01 0.00 -0.01 0.00 0.00 56.01 54.61 2kem n LEU 52 Cb 0.00 -0.85 -0.01 0.00 -0.11 0.00 0.00 43.42 42.45 2kem n LEU 52 CO 0.00 -1.28 0.08 0.00 -1.51 0.00 0.00 177.39 174.69 2kem s ALA 53 N -3.84 -2.21 0.08 -1.18 0.00 -1.26 -1.47 121.76 111.87 2kem s ALA 53 Ca 0.65 0.01 0.09 0.00 0.00 0.00 0.00 51.96 52.71 2kem s ALA 53 Cb -0.02 -2.70 -0.03 0.00 0.00 0.00 0.00 23.12 20.37 2kem s ALA 53 CO 0.46 -2.22 -0.22 -0.80 0.00 0.00 0.00 175.76 172.98 2kem s ASN 54 N 1.60 3.56 0.12 0.00 -0.87 -1.10 -4.74 114.94 113.51 2kem s ASN 54 Ca 0.19 -0.56 0.10 0.00 -1.57 0.00 0.00 52.86 51.02 2kem s ASN 54 Cb -0.04 -0.44 -0.04 0.00 -0.02 0.00 0.00 41.25 40.72 2kem s ASN 54 CO -0.06 0.22 -0.22 0.00 -2.57 0.00 0.00 177.10 174.47 2kem s GLN 55 N -1.66 1.64 -0.82 -0.60 -2.07 -1.15 -0.75 119.66 114.23 2kem s GLN 55 Ca 0.14 -1.24 -0.11 0.00 -1.82 0.00 0.00 55.36 52.33 2kem s GLN 55 Cb -0.10 -2.03 0.22 0.00 -1.09 0.00 0.00 33.01 30.00 2kem s GLN 55 CO 0.06 0.47 0.75 0.00 -1.32 0.00 0.00 175.29 175.24 2kem s ALA 56 N -1.10 4.07 1.23 2.60 0.00 -1.23 -4.11 121.76 123.22 2kem s ALA 56 Ca 0.16 -3.38 -0.14 0.00 0.00 0.00 0.00 51.96 48.61 2kem s ALA 56 Cb -0.10 -3.37 0.21 0.00 0.00 0.00 0.00 23.12 19.86 2kem s ALA 56 CO 0.08 -2.24 0.58 -0.35 0.00 0.00 0.00 175.76 173.83 2kem n PRO 57 N 3.73 -3.15 -0.27 0.00 -0.04 -1.26 -4.85 135.00 129.16 2kem n PRO 57 Ca 0.14 -0.95 -0.27 0.00 -0.04 0.00 0.00 63.50 62.38 2kem n PRO 57 Cb 0.45 -1.08 0.26 0.00 -0.04 0.00 0.00 33.50 33.09 2kem n PRO 57 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 2kem n HIS 58 N -4.38 -3.52 -2.29 0.54 8.25 -1.26 -4.66 115.22 107.90 2kem n HIS 58 Ca 0.09 -0.65 -0.39 0.00 -0.26 0.00 0.00 57.72 56.51 2kem n HIS 58 Cb 0.36 -1.25 -0.03 0.00 1.12 0.00 0.00 29.99 30.18 2kem n HIS 58 CO 0.00 0.00 0.00 0.21 0.64 0.00 0.00 176.34 177.19 2kem s LYS 59 N -4.72 2.93 0.29 -0.41 2.36 -1.26 -4.83 119.74 114.10 2kem s LYS 59 Ca 0.59 0.02 0.08 0.00 -2.55 0.00 0.00 55.97 54.11 2kem s LYS 59 Cb -0.10 -4.47 -0.06 0.00 -1.05 0.00 0.00 37.83 32.15 2kem s LYS 59 CO 0.50 -2.52 -0.09 -1.58 1.55 0.00 0.00 175.35 173.21 2kem s HIS 60 N 7.47 2.07 0.03 4.03 2.46 -1.26 -5.05 115.29 125.04 2kem s HIS 60 Ca 0.53 -0.60 -0.29 0.00 0.47 0.00 0.00 55.06 55.16 2kem s HIS 60 Cb -0.09 -1.13 -0.17 0.00 -0.13 0.00 0.00 32.58 31.06 2kem s HIS 60 CO 0.13 0.41 1.32 0.78 -2.47 0.00 0.00 174.74 174.91 2kem h GLY 61 N 2.25 -0.94 1.86 1.59 0.00 -2.03 -3.19 103.07 102.61 2kem h GLY 61 Ca -0.40 0.35 -0.11 0.00 0.00 0.00 0.00 47.33 47.17 2kem h GLY 61 CO 0.67 -0.34 -0.47 0.74 0.00 0.00 0.00 176.54 177.14 2kem h PHE 62 N -1.10 0.18 -3.57 5.60 -1.00 -1.99 -3.43 116.94 111.62 2kem h PHE 62 Ca -0.09 -0.05 -0.52 0.00 2.81 0.00 0.00 57.97 60.12 2kem h PHE 62 Cb 0.73 -0.04 -0.03 0.00 3.61 0.00 0.00 35.95 40.22 2kem h PHE 62 CO -0.00 0.59 0.21 -0.51 -1.61 0.00 0.00 178.31 176.99 2kem s LEU 63 N -8.08 4.59 -0.08 1.54 2.01 -1.21 -4.97 118.68 112.49 2kem s LEU 63 Ca -0.04 1.69 0.05 0.00 0.01 0.00 0.00 54.13 55.85 2kem s LEU 63 Cb 0.13 -3.38 -0.08 0.00 0.01 0.00 0.00 46.19 42.87 2kem s LEU 63 CO 0.76 0.19 -0.00 -0.62 1.01 0.00 0.00 176.35 177.69 2kem n GLU 64 N 1.50 2.15 -0.04 1.70 1.02 -1.26 -4.00 120.64 121.71 2kem n GLU 64 Ca -0.05 0.01 0.00 0.00 -0.02 0.00 0.00 57.16 57.10 2kem n GLU 64 Cb 0.49 -1.18 0.00 0.00 -0.02 0.00 0.00 31.44 30.72 2kem n GLU 64 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2kem n GLY 65 N 2.70 0.83 3.02 0.62 0.00 -1.26 -5.00 105.19 106.10 2kem n GLY 65 Ca -0.13 -0.75 -0.20 0.00 0.00 0.00 0.00 46.02 44.94 2kem n GLY 65 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 2kem s ARG 66 N -2.02 0.94 0.42 1.61 1.70 -1.26 -4.77 118.95 115.56 2kem s ARG 66 Ca 0.00 -0.34 0.08 0.00 -0.47 0.00 0.00 55.73 55.00 2kem s ARG 66 Cb 0.00 -0.89 -0.01 0.00 -0.57 0.00 0.00 34.95 33.49 2kem s ARG 66 CO 0.00 0.16 0.47 -1.01 -1.08 0.00 0.00 175.30 173.84 2kem s HIS 67 N 0.02 2.74 0.49 5.89 3.76 -1.25 -2.96 115.29 123.98 2kem s HIS 67 Ca -0.00 -0.46 0.38 0.00 -0.15 0.00 0.00 55.06 54.83 2kem s HIS 67 Cb -0.07 -2.27 1.55 0.00 1.11 0.00 0.00 32.58 32.90 2kem s HIS 67 CO 0.00 -0.27 1.62 0.00 -0.85 0.00 0.00 174.74 175.25 2kem h ALA 68 N 0.84 3.16 -0.12 -1.40 0.00 -1.19 1.45 119.26 122.01 2kem h ALA 68 Ca -0.41 0.04 0.01 0.00 0.00 0.00 0.00 54.91 54.55 2kem h ALA 68 Cb 1.27 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 19.23 2kem h ALA 68 CO 0.52 -1.75 0.05 0.93 0.00 0.00 0.00 179.25 179.00 2kem h GLU 69 N 0.04 0.11 0.00 0.00 3.07 -1.92 0.35 114.58 116.23 2kem h GLU 69 Ca 0.84 -0.01 -0.08 0.00 -0.50 0.00 0.00 59.36 59.61 2kem h GLU 69 Cb 2.97 -0.02 -0.01 0.00 -0.84 0.00 0.00 28.75 30.84 2kem h GLU 69 CO -0.25 0.07 -0.40 -0.07 -1.40 0.00 0.00 179.01 176.97 2kem h LEU 70 N 0.11 0.00 -1.49 1.33 4.07 0.15 -0.68 115.31 118.80 2kem h LEU 70 Ca 0.05 0.00 -0.03 0.00 0.08 0.00 0.00 57.88 57.98 2kem h LEU 70 Cb 0.02 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 41.74 2kem h LEU 70 CO -0.04 0.40 0.05 0.00 -1.08 0.00 0.00 178.44 177.76 2kem h PHE 72 N 0.38 1.01 -0.34 0.00 3.57 0.11 -1.55 116.94 120.13 2kem h PHE 72 Ca 0.09 -0.25 0.10 0.00 3.53 0.00 0.00 57.97 61.44 2kem h PHE 72 Cb 0.18 -0.23 -0.01 0.00 2.79 0.00 0.00 35.95 38.67 2kem h PHE 72 CO 0.00 1.03 0.34 -0.07 -2.23 0.00 0.00 178.31 177.38 2kem h LEU 73 N 0.75 0.00 0.11 0.59 4.07 -0.01 0.35 115.31 121.18 2kem h LEU 73 Ca 0.09 0.00 -0.29 0.00 0.08 0.00 0.00 57.88 57.76 2kem h LEU 73 Cb 0.80 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 42.54 2kem h LEU 73 CO 0.07 0.00 -1.45 -0.78 -1.08 0.00 0.00 178.44 175.20 2kem h ASP 74 N 0.00 0.37 -0.97 -0.43 3.58 -0.77 -3.33 116.42 114.87 2kem h ASP 74 Ca 0.16 -0.48 0.09 0.00 0.42 0.00 0.00 57.03 57.22 2kem h ASP 74 Cb 0.83 -0.12 -0.07 0.00 1.72 0.00 0.00 39.33 41.69 2kem h ASP 74 CO -0.00 1.39 0.62 -0.37 -2.88 0.00 0.00 179.24 178.00 2kem h VAL 75 N 0.06 1.01 0.23 2.25 -1.51 0.40 -2.81 116.25 115.89 2kem h VAL 75 Ca -0.21 -0.36 -0.01 0.00 -1.23 0.00 0.00 66.70 64.89 2kem h VAL 75 Cb 2.00 -0.14 -0.01 0.00 -2.13 0.00 0.00 31.29 31.00 2kem h VAL 75 CO 0.17 0.19 -0.24 0.40 -1.23 0.00 0.00 177.57 176.86 2kem h ILE 76 N 1.06 0.00 -1.22 7.19 1.08 -1.56 2.48 117.51 126.53 2kem h ILE 76 Ca 0.45 0.00 0.35 0.00 -0.39 0.00 0.00 64.86 65.27 2kem h ILE 76 Cb 0.30 0.00 -0.05 0.00 -3.07 0.00 0.00 36.82 34.00 2kem h ILE 76 CO -0.21 0.00 0.90 -0.65 -0.69 0.00 0.00 178.15 177.49 2kem h PRO 77 N -0.48 0.00 0.03 2.37 0.11 -1.66 0.26 132.00 132.64 2kem h PRO 77 Ca -0.03 0.00 -0.34 0.00 0.11 0.00 0.00 66.00 65.74 2kem h PRO 77 Cb 0.42 0.00 -0.05 0.00 0.11 0.00 0.00 31.00 31.48 2kem h PRO 77 CO -0.03 0.00 -2.06 0.34 -0.21 0.00 0.00 178.00 176.03 2kem n PHE 78 N -4.12 0.67 0.13 0.65 -0.00 -0.99 -4.06 117.46 109.74 2kem n PHE 78 Ca 0.26 0.20 0.18 0.00 -0.00 0.00 0.00 57.45 58.09 2kem n PHE 78 Cb 1.30 -1.11 0.76 0.00 -0.00 0.00 0.00 39.48 40.43 2kem n PHE 78 CO 0.00 0.00 0.00 -1.49 -0.00 0.00 0.00 176.76 175.27 2kem h TRP 79 N 0.02 0.00 -0.30 -5.13 4.06 0.77 -3.44 115.95 111.93 2kem h TRP 79 Ca -0.43 0.00 -0.13 0.00 2.06 0.00 0.00 58.89 60.39 2kem h TRP 79 Cb 2.06 0.00 -0.05 0.00 -1.00 0.00 0.00 29.16 30.17 2kem h TRP 79 CO 0.02 0.00 -0.12 1.63 -3.56 0.00 0.00 178.44 176.42 2kem n LYS 80 N -4.03 -0.48 -1.66 0.49 4.76 -0.46 -4.85 118.16 111.93 2kem n LYS 80 Ca 0.04 0.70 -0.57 0.00 -2.87 0.00 0.00 58.31 55.62 2kem n LYS 80 Cb 0.43 -4.47 -0.07 0.00 -1.84 0.00 0.00 35.03 29.08 2kem n LYS 80 CO 0.00 0.00 0.00 -0.11 -1.37 0.00 0.00 177.40 175.92 2kem n LEU 81 N -0.72 1.94 0.00 -0.35 -0.00 -1.11 0.19 117.00 116.95 2kem n LEU 81 Ca -0.06 1.10 0.00 0.00 -0.00 0.00 0.00 56.01 57.05 2kem n LEU 81 Cb 0.22 -1.13 0.00 0.00 -0.00 0.00 0.00 43.42 42.51 2kem n LEU 81 CO 0.10 -0.74 0.00 -0.67 -0.00 0.00 0.00 177.39 176.08 2kem n ASP 82 N 4.15 0.00 -0.22 1.96 2.03 0.22 -4.45 116.55 120.24 2kem n ASP 82 Ca 0.24 0.00 0.30 0.00 0.52 0.00 0.00 54.79 55.84 2kem n ASP 82 Cb 0.13 0.00 0.72 0.00 -0.72 0.00 0.00 41.12 41.25 2kem n ASP 82 CO 0.00 0.00 0.00 0.17 -1.92 0.00 0.00 177.20 175.45 2kem h LEU 83 N 0.00 0.03 0.00 -2.67 -0.00 -1.90 -3.01 115.31 107.76 2kem h LEU 83 Ca 0.00 0.00 -0.11 0.00 -0.00 0.00 0.00 57.88 57.77 2kem h LEU 83 Cb 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 40.64 2kem h LEU 83 CO 0.00 0.01 -1.40 0.47 -0.00 0.00 0.00 178.44 177.52 2kem n ASP 84 N -4.27 2.41 -3.64 0.17 9.92 0.13 -5.08 116.55 116.19 2kem n ASP 84 Ca 0.20 0.01 -0.09 0.00 -0.53 0.00 0.00 54.79 54.39 2kem n ASP 84 Cb 1.02 -0.15 -0.07 0.00 -0.64 0.00 0.00 41.12 41.28 2kem n ASP 84 CO 0.00 0.00 0.00 -1.10 0.13 0.00 0.00 177.20 176.23 2kem s GLN 85 N -2.14 0.54 -0.15 -1.24 -0.21 -1.14 -5.05 119.66 110.28 2kem s GLN 85 Ca -0.10 0.69 -0.21 0.00 0.02 0.00 0.00 55.36 55.77 2kem s GLN 85 Cb 0.03 0.24 -0.03 0.00 1.00 0.00 0.00 33.01 34.25 2kem s GLN 85 CO 0.15 -0.07 0.61 0.34 -2.12 0.00 0.00 175.29 174.20 2kem s ASP 86 N 0.48 6.75 0.08 5.90 -1.08 -1.20 0.70 116.67 128.30 2kem s ASP 86 Ca 0.00 0.90 0.06 0.00 -0.52 0.00 0.00 52.55 53.00 2kem s ASP 86 Cb -0.05 -2.35 -0.04 0.00 -1.46 0.00 0.00 42.92 39.03 2kem s ASP 86 CO -0.07 -0.18 -0.09 -0.31 0.52 0.00 0.00 175.17 175.04 2kem s TYR 87 N 1.39 2.78 -0.83 -5.34 1.51 -1.26 0.11 117.35 115.72 2kem s TYR 87 Ca 0.30 -0.13 -0.16 0.00 -1.01 0.00 0.00 57.07 56.07 2kem s TYR 87 Cb -0.16 -1.47 0.18 0.00 -0.11 0.00 0.00 41.96 40.39 2kem s TYR 87 CO 0.12 0.41 0.86 0.50 -1.11 0.00 0.00 175.55 176.33 2kem s ARG 88 N -2.03 3.53 0.07 -0.62 3.52 -0.88 -2.43 118.95 120.10 2kem s ARG 88 Ca 0.21 -2.11 -0.29 0.00 -0.13 0.00 0.00 55.73 53.40 2kem s ARG 88 Cb -0.11 -4.56 -0.05 0.00 -1.56 0.00 0.00 34.95 28.67 2kem s ARG 88 CO 0.13 -1.46 0.92 0.08 -0.81 0.00 0.00 175.30 174.15 2kem s VAL 89 N 1.22 4.64 -0.36 7.11 1.01 0.33 -2.15 120.40 132.21 2kem s VAL 89 Ca 0.21 1.97 -0.00 0.00 0.00 0.00 0.00 61.98 64.16 2kem s VAL 89 Cb -0.11 -4.28 0.13 0.00 0.00 0.00 0.00 36.38 32.13 2kem s VAL 89 CO -0.07 0.29 0.20 0.42 0.00 0.00 0.00 175.10 175.93 2kem s THR 90 N 0.23 0.39 0.18 3.92 -4.23 0.15 -1.00 115.64 115.29 2kem s THR 90 Ca 0.46 -1.71 -0.19 0.00 -1.18 0.00 0.00 61.69 59.07 2kem s THR 90 Cb -0.22 -1.30 -0.08 0.00 1.34 0.00 0.00 72.50 72.25 2kem s THR 90 CO 0.28 -0.91 0.67 0.00 -0.54 0.00 0.00 174.62 174.11 2kem s PHE 92 N -1.44 3.61 0.58 0.00 0.40 0.69 0.60 117.98 122.42 2kem s PHE 92 Ca 0.40 -2.65 0.09 0.00 -0.60 0.00 0.00 56.93 54.17 2kem s PHE 92 Cb -0.17 -2.80 0.08 0.00 0.51 0.00 0.00 43.02 40.65 2kem s PHE 92 CO 0.21 -0.93 0.74 0.99 0.70 0.00 0.00 175.22 176.92 2kem s THR 93 N 1.03 2.02 -0.08 0.64 2.01 0.11 -2.27 115.64 119.09 2kem s THR 93 Ca 0.06 -1.09 0.14 0.00 0.31 0.00 0.00 61.69 61.12 2kem s THR 93 Cb -0.20 -2.10 -0.21 0.00 0.01 0.00 0.00 72.50 69.99 2kem s THR 93 CO -0.06 0.00 0.64 -1.20 -0.69 0.00 0.00 174.62 173.31 2kem n SER 94 N -2.18 0.78 -3.41 3.53 7.64 -1.26 -4.07 113.62 114.66 2kem n SER 94 Ca 0.13 0.36 -0.13 0.00 1.01 0.00 0.00 58.87 60.25 2kem n SER 94 Cb 0.62 0.11 -0.04 0.00 -1.01 0.00 0.00 64.21 63.89 2kem n SER 94 CO 0.00 0.00 0.00 -1.66 -3.01 0.00 0.00 175.04 170.37 2kem s TRP 95 N -2.67 0.85 1.09 1.43 1.48 -1.26 -2.96 118.94 116.89 2kem s TRP 95 Ca -0.05 -1.14 -0.16 0.00 -1.06 0.00 0.00 56.10 53.69 2kem s TRP 95 Cb 0.08 0.03 0.17 0.00 -1.16 0.00 0.00 33.47 32.59 2kem s TRP 95 CO 0.82 -1.12 0.27 0.43 -4.06 0.00 0.00 176.95 173.29 2kem n SER 96 N -1.16 -2.94 0.00 -2.66 7.64 -1.11 -4.73 113.62 108.66 2kem n SER 96 Ca -0.00 -0.36 0.00 0.00 1.01 0.00 0.00 58.87 59.52 2kem n SER 96 Cb 0.62 -0.84 0.00 0.00 -1.01 0.00 0.00 64.21 62.97 2kem n SER 96 CO 0.00 0.00 0.00 -0.81 -3.01 0.00 0.00 175.04 171.22 2kem n PRO 97 N -2.25 0.00 0.00 1.43 -0.04 -1.26 -4.90 135.00 127.98 2kem n PRO 97 Ca 0.05 0.11 0.00 0.00 -0.04 0.00 0.00 63.50 63.62 2kem n PRO 97 Cb 0.46 -0.55 0.00 0.00 -0.04 0.00 0.00 33.50 33.37 2kem n PRO 97 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2kem h PHE 99 N 0.00 1.05 -0.85 0.00 -5.15 -1.83 -0.82 116.94 109.35 2kem h PHE 99 Ca 0.00 0.03 0.09 0.00 -0.20 0.00 0.00 57.97 57.89 2kem h PHE 99 Cb 0.00 -0.35 -0.06 0.00 0.22 0.00 0.00 35.95 35.77 2kem h PHE 99 CO 0.00 0.58 0.55 0.77 -2.00 0.00 0.00 178.31 178.21 2kem h SER 100 N 1.07 0.76 0.79 -0.68 0.02 -1.94 0.46 113.55 114.02 2kem h SER 100 Ca 0.36 0.02 -0.10 0.00 -0.84 0.00 0.00 61.79 61.23 2kem h SER 100 Cb 0.07 -0.14 -0.01 0.00 0.14 0.00 0.00 62.40 62.45 2kem h SER 100 CO -0.14 0.46 -0.47 0.00 -1.14 0.00 0.00 176.83 175.54 2kem h ALA 102 N 1.53 1.28 0.02 0.00 0.00 0.12 0.42 119.26 122.64 2kem h ALA 102 Ca -0.00 -0.03 -0.22 0.00 0.00 0.00 0.00 54.91 54.66 2kem h ALA 102 Cb 0.99 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.46 2kem h ALA 102 CO 0.06 0.45 -0.96 0.37 0.00 0.00 0.00 179.25 179.17 2kem h GLN 103 N 1.16 0.25 0.35 0.00 4.15 -1.21 -2.06 115.11 117.75 2kem h GLN 103 Ca 0.39 -0.30 -0.02 0.00 0.77 0.00 0.00 58.65 59.49 2kem h GLN 103 Cb 0.07 0.09 0.00 0.00 0.21 0.00 0.00 27.48 27.86 2kem h GLN 103 CO -0.14 1.04 -0.17 0.93 -1.93 0.00 0.00 178.83 178.55 2kem h GLU 104 N 0.13 -0.46 -0.04 1.69 4.39 -1.01 -2.27 114.58 117.00 2kem h GLU 104 Ca -0.07 0.03 -0.04 0.00 0.34 0.00 0.00 59.36 59.63 2kem h GLU 104 Cb 1.61 0.10 -0.01 0.00 -0.10 0.00 0.00 28.75 30.36 2kem h GLU 104 CO 0.15 -0.24 -0.14 0.52 -1.16 0.00 0.00 179.01 178.15 2kem h MET 105 N -1.08 0.07 0.48 2.33 2.86 -0.33 -2.89 114.93 116.36 2kem h MET 105 Ca -0.05 -0.01 -0.02 0.00 -2.06 0.00 0.00 59.70 57.56 2kem h MET 105 Cb 0.44 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.09 2kem h MET 105 CO 0.08 0.21 -0.23 0.00 1.06 0.00 0.00 176.91 178.02 2kem h ALA 106 N 1.80 -0.84 -0.95 6.32 0.00 -1.43 0.86 119.26 125.01 2kem h ALA 106 Ca 0.01 -0.14 0.28 0.00 0.00 0.00 0.00 54.91 55.06 2kem h ALA 106 Cb 0.29 0.25 -0.17 0.00 0.00 0.00 0.00 17.79 18.16 2kem h ALA 106 CO 0.02 -0.80 0.15 -0.22 0.00 0.00 0.00 179.25 178.40 2kem h LYS 107 N -0.89 0.06 0.07 0.00 3.64 -1.34 3.62 116.57 121.73 2kem h LYS 107 Ca -0.07 -0.00 -0.22 0.00 -1.27 0.00 0.00 60.65 59.09 2kem h LYS 107 Cb 0.50 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.30 2kem h LYS 107 CO 0.11 0.04 -1.12 0.35 -2.27 0.00 0.00 179.45 176.56 2kem h PHE 108 N 0.06 0.28 0.05 1.91 3.57 -1.52 -2.63 116.94 118.66 2kem h PHE 108 Ca 0.61 -0.20 -0.36 0.00 3.53 0.00 0.00 57.97 61.54 2kem h PHE 108 Cb 1.31 -0.01 -0.05 0.00 2.79 0.00 0.00 35.95 39.99 2kem h PHE 108 CO -0.37 1.44 -2.17 -0.89 -2.23 0.00 0.00 178.31 174.09 2kem n ILE 109 N -4.15 1.61 -0.07 1.41 5.41 0.30 -1.87 119.36 122.00 2kem n ILE 109 Ca -0.23 -0.67 -0.08 0.00 1.00 0.00 0.00 62.75 62.76 2kem n ILE 109 Cb 0.78 -1.38 -0.06 0.00 -0.71 0.00 0.00 39.64 38.27 2kem n ILE 109 CO 0.00 0.00 0.00 -1.28 0.00 0.00 0.00 176.55 175.27 2kem h SER 110 N 0.03 0.00 0.58 4.38 0.87 0.61 0.11 113.55 120.14 2kem h SER 110 Ca -0.47 -0.38 -0.11 0.00 -1.23 0.00 0.00 61.79 59.60 2kem h SER 110 Cb 2.01 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 63.96 2kem h SER 110 CO 0.02 0.84 -0.53 0.50 -0.53 0.00 0.00 176.83 177.12 2kem h LYS 111 N -1.00 0.00 0.00 2.24 3.64 0.30 -3.37 116.57 118.38 2kem h LYS 111 Ca -0.05 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.33 2kem h LYS 111 Cb 0.58 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.40 2kem h LYS 111 CO -0.03 0.53 -0.62 -1.71 -2.27 0.00 0.00 179.45 175.36 2kem n ASN 112 N -3.84 1.26 -1.91 4.20 5.15 -0.99 -4.98 115.26 114.14 2kem n ASN 112 Ca -0.01 0.21 0.00 0.00 -0.60 0.00 0.00 54.58 54.18 2kem n ASN 112 Cb 0.55 -0.62 0.00 0.00 -0.53 0.00 0.00 39.78 39.18 2kem n ASN 112 CO 0.00 0.00 0.00 0.29 1.40 0.00 0.00 177.26 178.95 2kem n LYS 113 N -3.77 -4.62 -0.51 1.20 5.02 0.40 -4.95 118.16 110.93 2kem n LYS 113 Ca -0.09 3.37 -0.01 0.00 -2.02 0.00 0.00 58.31 59.57 2kem n LYS 113 Cb 0.32 -3.73 -0.01 0.00 -0.02 0.00 0.00 35.03 31.60 2kem n LYS 113 CO 0.00 0.00 0.00 -2.39 -0.52 0.00 0.00 177.40 174.49 2kem n HIS 114 N 1.59 0.00 -3.46 2.13 1.44 -1.26 -5.03 115.22 110.62 2kem n HIS 114 Ca 0.00 -0.06 -0.11 0.00 -2.01 0.00 0.00 57.72 55.54 2kem n HIS 114 Cb 0.00 0.27 -0.02 0.00 0.12 0.00 0.00 29.99 30.36 2kem n HIS 114 CO 0.00 0.00 0.00 0.54 -2.81 0.00 0.00 176.34 174.07 2kem s VAL 115 N 0.00 0.00 -0.20 0.61 0.11 -1.26 -4.42 120.40 115.23 2kem s VAL 115 Ca 0.00 0.00 -0.08 0.00 -2.93 0.00 0.00 61.98 58.97 2kem s VAL 115 Cb 0.00 -1.00 -0.04 0.00 -1.53 0.00 0.00 36.38 33.81 2kem s VAL 115 CO 0.00 0.00 0.08 -0.55 -3.33 0.00 0.00 175.10 171.30 2kem s SER 116 N -2.56 5.60 -0.12 3.54 0.15 -1.02 -4.95 113.70 114.34 2kem s SER 116 Ca 0.02 0.03 -0.01 0.00 0.70 0.00 0.00 55.95 56.70 2kem s SER 116 Cb -0.01 -1.97 0.03 0.00 -1.71 0.00 0.00 66.02 62.35 2kem s SER 116 CO -0.10 0.12 -0.06 -1.48 1.20 0.00 0.00 173.24 172.92 2kem s LEU 117 N 0.68 1.13 -0.38 3.45 -0.00 -1.10 0.12 118.68 122.58 2kem s LEU 117 Ca 0.04 -0.33 0.02 0.00 -0.00 0.00 0.00 54.13 53.86 2kem s LEU 117 Cb -0.13 -0.77 0.12 0.00 -0.00 0.00 0.00 46.19 45.40 2kem s LEU 117 CO 0.02 -0.15 0.15 0.00 -0.00 0.00 0.00 176.35 176.37 2kem s ILE 119 N 0.83 4.42 -0.63 0.00 1.09 -0.57 0.46 121.20 126.80 2kem s ILE 119 Ca 0.13 -0.15 -0.28 0.00 -1.10 0.00 0.00 60.65 59.25 2kem s ILE 119 Cb -0.21 -4.59 0.02 0.00 -1.06 0.00 0.00 42.46 36.63 2kem s ILE 119 CO -0.10 -1.26 1.33 -0.54 -0.10 0.00 0.00 174.94 174.27 2kem s LYS 120 N 3.84 3.29 -0.24 2.79 -0.14 0.20 -1.27 119.74 128.21 2kem s LYS 120 Ca 0.24 0.17 -0.06 0.00 -1.36 0.00 0.00 55.97 54.96 2kem s LYS 120 Cb -0.16 -4.12 -0.02 0.00 -1.68 0.00 0.00 37.83 31.85 2kem s LYS 120 CO 0.14 -1.98 0.03 -0.08 -0.76 0.00 0.00 175.35 172.70 2kem s THR 121 N 5.80 3.97 0.33 2.17 -1.32 -0.24 -0.72 115.64 125.64 2kem s THR 121 Ca 0.45 -0.32 0.03 0.00 -1.21 0.00 0.00 61.69 60.64 2kem s THR 121 Cb -0.09 -2.86 0.17 0.00 -1.51 0.00 0.00 72.50 68.21 2kem s THR 121 CO 0.22 0.35 1.89 0.00 -2.21 0.00 0.00 174.62 174.86 2kem h ALA 122 N 8.20 1.37 -2.45 11.08 0.00 -1.68 0.13 119.26 135.91 2kem h ALA 122 Ca -0.39 -0.18 -0.07 0.00 0.00 0.00 0.00 54.91 54.27 2kem h ALA 122 Cb 1.17 -0.17 -0.26 0.00 0.00 0.00 0.00 17.79 18.52 2kem h ALA 122 CO 0.59 0.45 -0.33 0.50 0.00 0.00 0.00 179.25 180.46 2kem s ARG 123 N -5.11 0.36 -0.64 0.00 3.52 -1.23 -4.56 118.95 111.30 2kem s ARG 123 Ca -0.08 1.08 -0.27 0.00 -0.13 0.00 0.00 55.73 56.33 2kem s ARG 123 Cb 0.16 0.39 0.00 0.00 -1.56 0.00 0.00 34.95 33.94 2kem s ARG 123 CO 0.77 -0.24 1.57 0.42 -0.81 0.00 0.00 175.30 177.01 2kem s ILE 124 N 2.58 3.57 -0.36 4.11 1.01 -1.26 -2.73 121.20 128.12 2kem s ILE 124 Ca -0.03 0.38 -0.33 0.00 0.00 0.00 0.00 60.65 60.67 2kem s ILE 124 Cb -0.12 -4.36 -0.10 0.00 0.01 0.00 0.00 42.46 37.89 2kem s ILE 124 CO -0.14 -1.27 2.24 0.00 0.00 0.00 0.00 174.94 175.77 2kem n TYR 125 N 10.90 1.62 -3.94 3.97 9.36 -1.26 -4.90 117.16 132.91 2kem n TYR 125 Ca 0.13 0.18 -0.30 0.00 3.32 0.00 0.00 57.90 61.23 2kem n TYR 125 Cb 0.50 -2.58 -0.14 0.00 -0.63 0.00 0.00 39.34 36.50 2kem n TYR 125 CO 0.00 0.00 0.00 -0.51 0.22 0.00 0.00 176.86 176.57 2kem s ASP 126 N 7.98 4.30 0.51 2.98 1.01 -1.26 -4.02 116.67 128.17 2kem s ASP 126 Ca 1.08 -2.97 0.30 0.00 0.71 0.00 0.00 52.55 51.66 2kem s ASP 126 Cb -0.71 -1.61 1.28 0.00 1.01 0.00 0.00 42.92 42.88 2kem s ASP 126 CO 0.44 -0.24 1.96 0.44 0.21 0.00 0.00 175.17 177.99 2kem h ASP 127 N 6.54 0.00 0.00 0.27 3.32 -2.01 -3.43 116.42 121.11 2kem h ASP 127 Ca -0.08 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.97 2kem h ASP 127 Cb 0.90 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.45 2kem h ASP 127 CO 0.68 0.10 0.00 1.67 -1.72 0.00 0.00 179.24 179.97 2kem n GLN 128 N -3.29 0.00 0.00 3.56 7.27 -1.26 -5.06 117.38 118.60 2kem n GLN 128 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.07 2kem n GLN 128 Cb 0.33 0.00 0.00 0.00 2.41 0.00 0.00 30.24 32.98 2kem n GLN 128 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 2kem n GLY 129 N -0.51 -1.78 1.94 1.69 0.00 -1.26 -5.10 105.19 100.17 2kem n GLY 129 Ca 0.00 0.76 0.00 0.00 0.00 0.00 0.00 46.02 46.78 2kem n GLY 129 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kem n ARG 130 N 0.00 0.00 -0.30 1.61 3.00 -1.26 -4.88 116.66 114.83 2kem n ARG 130 Ca 0.00 0.00 0.20 0.00 -0.01 0.00 0.00 57.85 58.04 2kem n ARG 130 Cb 0.00 -0.02 0.48 0.00 0.00 0.00 0.00 32.46 32.91 2kem n ARG 130 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 2kem h ALA 131 N 0.00 2.13 -1.07 7.54 0.00 -1.95 0.33 119.26 126.23 2kem h ALA 131 Ca 0.00 0.05 0.30 0.00 0.00 0.00 0.00 54.91 55.26 2kem h ALA 131 Cb 0.00 -0.01 -0.12 0.00 0.00 0.00 0.00 17.79 17.66 2kem h ALA 131 CO 0.00 -0.50 0.66 1.96 0.00 0.00 0.00 179.25 181.38 2kem h GLN 132 N 0.46 0.35 -0.02 0.00 4.20 -1.90 0.60 115.11 118.80 2kem h GLN 132 Ca 0.55 -0.02 -0.22 0.00 0.06 0.00 0.00 58.65 59.02 2kem h GLN 132 Cb 1.30 -0.08 0.00 0.00 0.30 0.00 0.00 27.48 29.01 2kem h GLN 132 CO -0.27 0.23 -0.90 0.93 -0.67 0.00 0.00 178.83 178.15 2kem h GLU 133 N 0.36 0.46 -0.29 1.46 5.08 -1.28 -2.31 114.58 118.05 2kem h GLU 133 Ca 0.67 -0.46 0.07 0.00 -1.00 0.00 0.00 59.36 58.65 2kem h GLU 133 Cb 1.67 0.12 -0.07 0.00 0.50 0.00 0.00 28.75 30.97 2kem h GLU 133 CO -0.42 1.11 -0.21 0.78 -1.00 0.00 0.00 179.01 179.27 2kem h GLY 134 N 1.14 -0.04 2.00 -3.84 0.00 0.24 -1.91 103.07 100.66 2kem h GLY 134 Ca -0.07 0.26 -0.19 0.00 0.00 0.00 0.00 47.33 47.33 2kem h GLY 134 CO 0.16 -0.19 -0.91 1.41 0.00 0.00 0.00 176.54 177.01 2kem h LEU 135 N -0.19 0.00 -0.18 3.11 4.07 -1.57 -2.88 115.31 117.68 2kem h LEU 135 Ca 0.16 0.00 0.02 0.00 0.08 0.00 0.00 57.88 58.14 2kem h LEU 135 Cb 0.42 0.00 -0.05 0.00 1.08 0.00 0.00 40.66 42.12 2kem h LEU 135 CO -0.40 0.91 -0.33 0.08 -1.08 0.00 0.00 178.44 177.61 2kem h ARG 136 N 0.00 -0.27 -0.12 1.13 0.11 -0.76 2.22 114.38 116.68 2kem h ARG 136 Ca -0.01 0.02 -0.13 0.00 0.10 0.00 0.00 59.98 59.96 2kem h ARG 136 Cb 1.62 0.06 -0.01 0.00 1.11 0.00 0.00 29.97 32.75 2kem h ARG 136 CO 0.12 -0.18 -0.51 1.15 0.10 0.00 0.00 179.97 180.64 2kem h THR 137 N -0.29 1.34 0.06 0.08 2.02 -1.57 -2.21 112.91 112.34 2kem h THR 137 Ca 0.03 -1.76 -0.00 0.00 0.77 0.00 0.00 66.41 65.45 2kem h THR 137 Cb 0.38 1.82 0.00 0.00 -1.74 0.00 0.00 68.15 68.61 2kem h THR 137 CO -0.32 0.53 -0.03 -0.07 0.37 0.00 0.00 175.52 176.00 2kem h LEU 138 N 0.25 -0.06 -1.60 2.58 3.38 -1.11 -1.98 115.31 116.77 2kem h LEU 138 Ca 0.01 0.00 0.19 0.00 0.09 0.00 0.00 57.88 58.17 2kem h LEU 138 Cb 0.99 0.02 -0.03 0.00 0.09 0.00 0.00 40.66 41.73 2kem h LEU 138 CO 0.08 -0.02 0.76 0.00 0.09 0.00 0.00 178.44 179.35 2kem h ALA 139 N -1.91 2.43 -0.08 1.53 0.00 1.36 1.36 119.26 123.94 2kem h ALA 139 Ca -0.01 -0.02 -0.19 0.00 0.00 0.00 0.00 54.91 54.69 2kem h ALA 139 Cb 0.06 0.05 -0.00 0.00 0.00 0.00 0.00 17.79 17.89 2kem h ALA 139 CO 0.01 -1.09 -0.74 0.93 0.00 0.00 0.00 179.25 178.37 2kem h GLU 140 N 0.00 0.43 0.00 0.00 4.39 -1.33 -3.40 114.58 114.68 2kem h GLU 140 Ca 0.31 -0.36 0.00 0.00 0.34 0.00 0.00 59.36 59.65 2kem h GLU 140 Cb 1.82 0.07 0.00 0.00 -0.10 0.00 0.00 28.75 30.54 2kem h GLU 140 CO -0.00 0.99 0.00 0.00 -1.16 0.00 0.00 179.01 178.84 2kem n ALA 141 N -2.52 0.00 0.25 3.43 0.00 0.40 -4.97 120.51 117.11 2kem n ALA 141 Ca -0.05 0.00 0.13 0.00 0.00 0.00 0.00 53.44 53.53 2kem n ALA 141 Cb 0.71 0.00 0.29 0.00 0.00 0.00 0.00 19.45 20.45 2kem n ALA 141 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 2kem h GLY 142 N 0.00 0.00 0.00 0.00 0.00 0.25 -3.15 103.07 100.18 2kem h GLY 142 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 2kem h GLY 142 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.54 176.54 2kem n ALA 143 N -2.08 0.00 -1.91 3.60 0.00 0.23 -4.52 120.51 115.83 2kem n ALA 143 Ca 0.03 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.18 2kem n ALA 143 Cb 0.48 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.88 2kem n ALA 143 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.50 177.71 2kem s LYS 144 N 0.00 2.37 -0.73 0.00 2.20 0.26 0.16 119.74 124.00 2kem s LYS 144 Ca 0.00 0.35 -0.27 0.00 -0.36 0.00 0.00 55.97 55.69 2kem s LYS 144 Cb 0.00 -4.73 0.03 0.00 -1.51 0.00 0.00 37.83 31.62 2kem s LYS 144 CO 0.00 -3.32 1.27 0.42 -0.36 0.00 0.00 175.35 173.36 2kem s ILE 145 N 10.76 3.74 0.58 5.43 -1.09 -1.26 -1.50 121.20 137.85 2kem s ILE 145 Ca 0.76 0.41 -0.04 0.00 -2.23 0.00 0.00 60.65 59.55 2kem s ILE 145 Cb -0.11 -4.91 0.02 0.00 -1.58 0.00 0.00 42.46 35.88 2kem s ILE 145 CO 0.11 -1.84 0.86 -0.44 -1.23 0.00 0.00 174.94 172.41 2kem s SER 146 N 3.72 5.49 -0.21 3.58 0.01 -0.40 -4.89 113.70 121.01 2kem s SER 146 Ca 0.35 0.53 -0.20 0.00 1.31 0.00 0.00 55.95 57.94 2kem s SER 146 Cb -0.08 -1.51 -0.03 0.00 0.21 0.00 0.00 66.02 64.61 2kem s SER 146 CO 0.15 -1.08 0.60 -0.63 0.41 0.00 0.00 173.24 172.69 2kem s ILE 147 N -2.93 5.03 -1.28 1.44 1.09 -1.26 -1.08 121.20 122.22 2kem s ILE 147 Ca 0.54 1.12 -0.13 0.00 -1.10 0.00 0.00 60.65 61.08 2kem s ILE 147 Cb -0.10 -3.92 0.14 0.00 -1.06 0.00 0.00 42.46 37.52 2kem s ILE 147 CO 0.43 0.11 1.73 0.80 -0.10 0.00 0.00 174.94 177.91 2kem n MET 148 N 5.11 3.37 -0.64 2.79 1.56 0.44 -4.64 117.12 125.10 2kem n MET 148 Ca -0.02 -3.50 0.00 0.00 -0.27 0.00 0.00 57.70 53.91 2kem n MET 148 Cb 0.50 -3.10 0.00 0.00 2.15 0.00 0.00 33.22 32.76 2kem n MET 148 CO 0.00 0.00 0.00 0.25 -0.73 0.00 0.00 175.97 175.49 2kem n THR 149 N 4.50 0.00 -0.31 1.12 -2.24 -1.26 -4.11 114.28 111.99 2kem n THR 149 Ca 0.42 0.00 0.06 0.00 -2.27 0.00 0.00 64.05 62.25 2kem n THR 149 Cb 0.41 -1.02 0.15 0.00 -2.10 0.00 0.00 70.33 67.76 2kem n THR 149 CO 0.00 0.00 0.00 0.10 -0.57 0.00 0.00 175.07 174.60 2kem h TYR 150 N -0.01 -0.34 0.43 4.78 -0.00 -1.81 3.07 116.97 123.09 2kem h TYR 150 Ca 0.00 0.07 -0.02 0.00 0.00 0.00 0.00 58.73 58.78 2kem h TYR 150 Cb 0.00 0.29 0.00 0.00 0.00 0.00 0.00 36.73 37.02 2kem h TYR 150 CO 0.00 -0.36 -0.21 0.77 -0.00 0.00 0.00 178.16 178.36 2kem h SER 151 N 0.02 -0.49 0.34 0.10 0.02 -1.93 -1.74 113.55 109.87 2kem h SER 151 Ca 0.44 -0.10 0.00 0.00 -0.84 0.00 0.00 61.79 61.30 2kem h SER 151 Cb 0.74 0.13 0.00 0.00 0.14 0.00 0.00 62.40 63.40 2kem h SER 151 CO -0.87 -0.16 0.00 -0.08 -1.14 0.00 0.00 176.83 174.58 2kem h GLU 152 N -0.84 0.00 0.45 3.45 4.57 -1.53 -2.53 114.58 118.16 2kem h GLU 152 Ca -0.06 0.00 -0.02 0.00 -1.18 0.00 0.00 59.36 58.10 2kem h GLU 152 Cb 0.55 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.15 2kem h GLU 152 CO 0.10 0.00 -0.22 0.35 -1.18 0.00 0.00 179.01 178.06 2kem h PHE 153 N 0.00 -0.56 -0.97 0.92 3.57 0.61 0.55 116.94 121.06 2kem h PHE 153 Ca 0.00 -0.01 0.26 0.00 3.53 0.00 0.00 57.97 61.75 2kem h PHE 153 Cb 0.17 0.19 -0.13 0.00 2.79 0.00 0.00 35.95 38.96 2kem h PHE 153 CO 0.00 -0.24 0.52 -0.22 -2.23 0.00 0.00 178.31 176.14 2kem h LYS 154 N -0.99 0.43 -0.33 1.11 3.11 -0.90 1.37 116.57 120.37 2kem h LYS 154 Ca -0.06 -0.03 -0.04 0.00 -2.81 0.00 0.00 60.65 57.71 2kem h LYS 154 Cb 0.57 -0.10 -0.01 0.00 -1.00 0.00 0.00 32.23 31.69 2kem h LYS 154 CO 0.10 0.29 0.05 0.45 -2.81 0.00 0.00 179.45 177.53 2kem h HIS 155 N 0.45 0.58 -0.55 1.91 3.86 -1.31 -2.88 115.15 117.21 2kem h HIS 155 Ca 0.65 -0.08 -0.02 0.00 -1.16 0.00 0.00 60.37 59.75 2kem h HIS 155 Cb 1.31 -0.16 -0.03 0.00 1.06 0.00 0.00 27.41 29.59 2kem h HIS 155 CO -0.05 0.62 0.27 0.00 0.86 0.00 0.00 177.93 179.63 2kem n TRP 157 N -4.57 0.00 0.82 0.00 -0.00 0.39 -0.25 117.44 113.83 2kem n TRP 157 Ca 0.03 0.00 0.09 0.00 -0.00 0.00 0.00 57.50 57.61 2kem n TRP 157 Cb 0.12 -0.48 0.44 0.00 -0.00 0.00 0.00 31.31 31.38 2kem n TRP 157 CO 0.00 0.00 0.00 -0.40 -0.00 0.00 0.00 177.69 177.29 2kem n ASP 158 N -2.74 0.00 -0.17 5.87 5.68 -1.10 0.11 116.55 124.20 2kem n ASP 158 Ca 0.00 0.04 -0.09 0.00 -0.50 0.00 0.00 54.79 54.24 2kem n ASP 158 Cb 0.00 -0.29 0.03 0.00 -1.14 0.00 0.00 41.12 39.73 2kem n ASP 158 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2kem h THR 159 N 0.00 1.27 0.00 2.12 1.03 0.11 -3.40 112.91 114.04 2kem h THR 159 Ca 0.00 -1.27 0.00 0.00 -0.01 0.00 0.00 66.41 65.13 2kem h THR 159 Cb 0.17 0.99 0.00 0.00 -1.07 0.00 0.00 68.15 68.23 2kem h THR 159 CO 0.00 0.44 -0.74 0.33 -0.01 0.00 0.00 175.52 175.54 2kem n PHE 160 N -4.14 0.00 -3.31 0.00 -0.00 -0.99 -4.60 117.46 104.42 2kem n PHE 160 Ca 0.01 0.00 -0.44 0.00 -0.00 0.00 0.00 57.45 57.02 2kem n PHE 160 Cb 0.40 0.01 -0.07 0.00 -0.00 0.00 0.00 39.48 39.82 2kem n PHE 160 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.76 177.30 2kem s VAL 161 N -1.76 5.12 0.29 -2.13 0.11 0.30 -3.18 120.40 119.15 2kem s VAL 161 Ca 0.00 -0.98 0.03 0.00 -2.93 0.00 0.00 61.98 58.09 2kem s VAL 161 Cb 0.00 -4.22 0.28 0.00 -1.53 0.00 0.00 36.38 30.91 2kem s VAL 161 CO 0.00 -0.70 1.78 0.44 -3.33 0.00 0.00 175.10 173.28 2kem h ASP 162 N 8.85 0.70 0.00 3.54 5.19 -1.80 -2.93 116.42 129.97 2kem h ASP 162 Ca -0.28 0.09 0.00 0.00 -0.62 0.00 0.00 57.03 56.22 2kem h ASP 162 Cb 1.10 -0.03 0.00 0.00 0.18 0.00 0.00 39.33 40.58 2kem h ASP 162 CO 0.93 0.28 0.00 0.00 -3.12 0.00 0.00 179.24 177.33 2kem n HIS 163 N -4.79 0.00 -2.23 4.55 1.44 -1.26 -4.75 115.22 108.18 2kem n HIS 163 Ca 0.21 0.00 -0.04 0.00 -2.01 0.00 0.00 57.72 55.87 2kem n HIS 163 Cb 0.50 0.00 -0.01 0.00 0.12 0.00 0.00 29.99 30.60 2kem n HIS 163 CO 0.00 0.00 0.00 1.04 -2.81 0.00 0.00 176.34 174.57 2kem n GLN 164 N 0.00 -2.43 0.00 -1.40 1.13 -1.26 0.17 117.38 113.59 2kem n GLN 164 Ca 0.00 0.22 0.00 0.00 -1.94 0.00 0.00 57.00 55.28 2kem n GLN 164 Cb 0.00 -4.67 0.00 0.00 0.11 0.00 0.00 30.24 25.68 2kem n GLN 164 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 2kem n GLY 165 N -0.51 0.90 3.07 1.08 0.00 -1.26 -4.50 105.19 103.96 2kem n GLY 165 Ca -0.05 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.65 2kem n GLY 165 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kem s ALA 166 N -2.00 2.25 0.00 4.61 0.00 0.45 -5.06 121.76 122.02 2kem s ALA 166 Ca 0.00 -1.30 0.00 0.00 0.00 0.00 0.00 51.96 50.66 2kem s ALA 166 Cb 0.00 -1.28 0.00 0.00 0.00 0.00 0.00 23.12 21.84 2kem s ALA 166 CO 0.00 -0.65 0.99 -2.30 0.00 0.00 0.00 175.76 173.80 2kem n PRO 167 N 4.61 0.00 -4.14 0.00 -0.02 -1.26 -4.47 135.00 129.72 2kem n PRO 167 Ca -0.18 0.56 -0.14 0.00 -2.02 0.00 0.00 63.50 61.72 2kem n PRO 167 Cb 0.47 -1.49 -0.11 0.00 -0.02 0.00 0.00 33.50 32.35 2kem n PRO 167 CO 0.00 0.00 0.00 -0.06 1.98 0.00 0.00 175.50 177.42 2kem s PHE 168 N -2.98 0.93 -0.52 6.00 0.40 -1.26 -4.95 117.98 115.60 2kem s PHE 168 Ca 0.00 -0.62 -0.18 0.00 -0.60 0.00 0.00 56.93 55.54 2kem s PHE 168 Cb 0.00 -0.52 0.08 0.00 0.51 0.00 0.00 43.02 43.09 2kem s PHE 168 CO 0.00 -0.04 0.56 -1.14 0.70 0.00 0.00 175.22 175.30 2kem s GLN 169 N -2.42 3.04 0.00 0.44 2.00 -1.26 -4.94 119.66 116.52 2kem s GLN 169 Ca 0.00 -1.23 0.00 0.00 -2.00 0.00 0.00 55.36 52.13 2kem s GLN 169 Cb -0.05 -4.17 0.00 0.00 0.80 0.00 0.00 33.01 29.59 2kem s GLN 169 CO -0.00 -1.25 0.00 -0.35 -0.50 0.00 0.00 175.29 173.19 2kem n PRO 170 N 5.79 0.00 0.00 1.67 -0.04 -1.26 -3.71 135.00 137.45 2kem n PRO 170 Ca -0.10 0.16 0.00 0.00 -0.04 0.00 0.00 63.50 63.52 2kem n PRO 170 Cb 0.43 -0.63 0.00 0.00 -0.04 0.00 0.00 33.50 33.27 2kem n PRO 170 CO 0.00 0.00 0.00 1.87 -0.04 0.00 0.00 175.50 177.33 2kem n TRP 171 N -2.23 0.00 0.00 0.54 -0.00 -1.26 -4.59 117.44 109.90 2kem n TRP 171 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.50 2kem n TRP 171 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 31.31 31.31 2kem n TRP 171 CO 0.00 0.00 0.00 -0.25 -0.00 0.00 0.00 177.69 177.44 2kem n ASP 172 N 9.29 0.00 -0.23 5.87 8.00 -1.26 -4.96 116.55 133.26 2kem n ASP 172 Ca 0.00 0.00 0.18 0.00 0.71 0.00 0.00 54.79 55.68 2kem n ASP 172 Cb 0.00 0.00 0.51 0.00 -0.02 0.00 0.00 41.12 41.61 2kem n ASP 172 CO 0.00 0.00 0.00 1.23 -0.39 0.00 0.00 177.20 178.04 2kem h GLY 173 N 0.00 0.84 2.00 0.44 0.00 -1.93 0.90 103.07 105.32 2kem h GLY 173 Ca 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 47.33 47.14 2kem h GLY 173 CO 0.00 0.01 0.00 0.17 0.00 0.00 0.00 176.54 176.72 2kem h LEU 174 N 0.41 0.00 -0.28 3.11 -0.00 -1.93 -0.75 115.31 115.87 2kem h LEU 174 Ca 0.45 0.00 -0.18 0.00 -0.00 0.00 0.00 57.88 58.15 2kem h LEU 174 Cb 1.10 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.76 2kem h LEU 174 CO -0.17 0.00 -0.53 -0.78 -0.00 0.00 0.00 178.44 176.97 2kem h ASP 175 N 0.00 0.96 -0.60 0.17 1.82 0.48 0.23 116.42 119.47 2kem h ASP 175 Ca 0.00 -0.53 -0.01 0.00 -0.39 0.00 0.00 57.03 56.10 2kem h ASP 175 Cb 0.22 -0.27 -0.03 0.00 0.68 0.00 0.00 39.33 39.92 2kem h ASP 175 CO 0.00 1.31 0.35 -0.08 -1.61 0.00 0.00 179.24 179.21 2kem h GLU 176 N 0.64 0.82 0.00 0.28 4.81 -1.12 0.10 114.58 120.12 2kem h GLU 176 Ca 0.01 -0.08 -0.02 0.00 -0.13 0.00 0.00 59.36 59.14 2kem h GLU 176 Cb 1.14 -0.17 -0.00 0.00 0.63 0.00 0.00 28.75 30.35 2kem h GLU 176 CO 0.12 0.60 -0.11 0.45 -0.73 0.00 0.00 179.01 179.34 2kem h HIS 177 N 0.82 0.00 0.22 0.92 3.86 -1.30 -2.27 115.15 117.40 2kem h HIS 177 Ca 0.21 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.43 2kem h HIS 177 Cb -0.00 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.46 2kem h HIS 177 CO -0.02 0.11 -0.19 1.03 0.86 0.00 0.00 177.93 179.73 2kem h SER 178 N 0.00 -0.50 0.50 2.45 0.87 0.15 2.76 113.55 119.79 2kem h SER 178 Ca -0.00 0.04 -0.15 0.00 -1.23 0.00 0.00 61.79 60.45 2kem h SER 178 Cb 0.66 0.17 -0.01 0.00 -0.44 0.00 0.00 62.40 62.78 2kem h SER 178 CO 0.01 -0.29 -0.66 0.06 -0.53 0.00 0.00 176.83 175.43 2kem h GLN 179 N -0.43 0.14 0.00 2.24 3.07 -1.42 -2.18 115.11 116.53 2kem h GLN 179 Ca -0.01 -0.11 -0.00 0.00 0.09 0.00 0.00 58.65 58.62 2kem h GLN 179 Cb 0.39 0.02 0.00 0.00 0.08 0.00 0.00 27.48 27.97 2kem h GLN 179 CO -0.03 0.75 -0.00 -0.44 0.09 0.00 0.00 178.83 179.20 2kem h ASP 180 N 0.10 -0.00 -0.62 0.06 5.19 -0.99 -2.45 116.42 117.71 2kem h ASP 180 Ca -0.01 0.00 0.12 0.00 -0.62 0.00 0.00 57.03 56.51 2kem h ASP 180 Cb 1.18 0.00 -0.12 0.00 0.18 0.00 0.00 39.33 40.57 2kem h ASP 180 CO 0.10 0.02 -0.28 0.25 -3.12 0.00 0.00 179.24 176.21 2kem h LEU 181 N -0.05 -0.98 -0.25 1.55 6.46 0.47 0.35 115.31 122.86 2kem h LEU 181 Ca -0.00 0.22 0.02 0.00 -0.12 0.00 0.00 57.88 58.00 2kem h LEU 181 Cb 0.00 0.52 -0.02 0.00 -0.73 0.00 0.00 40.66 40.43 2kem h LEU 181 CO 0.00 -0.28 0.11 -1.28 -0.62 0.00 0.00 178.44 176.37 2kem h SER 182 N -0.11 0.16 -0.19 1.25 0.87 -1.30 0.88 113.55 115.10 2kem h SER 182 Ca 0.26 0.01 0.06 0.00 -1.23 0.00 0.00 61.79 60.90 2kem h SER 182 Cb 0.54 -0.01 -0.01 0.00 -0.44 0.00 0.00 62.40 62.48 2kem h SER 182 CO -0.69 0.13 0.19 1.23 -0.53 0.00 0.00 176.83 177.16 2kem h GLY 183 N 0.25 0.00 0.57 5.77 0.00 -0.39 -0.89 103.07 108.37 2kem h GLY 183 Ca 0.10 0.00 -0.08 0.00 0.00 0.00 0.00 47.33 47.35 2kem h GLY 183 CO -0.08 0.00 -0.31 3.21 0.00 0.00 0.00 176.54 179.36 2kem h ARG 184 N 0.00 0.25 -0.90 4.80 3.08 0.19 -1.48 114.38 120.32 2kem h ARG 184 Ca 0.09 -0.24 0.22 0.00 0.07 0.00 0.00 59.98 60.12 2kem h ARG 184 Cb 0.47 0.06 -0.12 0.00 0.08 0.00 0.00 29.97 30.46 2kem h ARG 184 CO -0.00 0.93 0.41 -0.07 -1.07 0.00 0.00 179.97 180.16 2kem h LEU 185 N -0.35 0.36 -0.53 3.04 4.07 0.33 1.70 115.31 123.94 2kem h LEU 185 Ca -0.03 0.15 -0.08 0.00 0.08 0.00 0.00 57.88 58.00 2kem h LEU 185 Cb 1.02 0.12 -0.01 0.00 1.08 0.00 0.00 40.66 42.87 2kem h LEU 185 CO 0.06 0.01 -0.37 0.03 -1.08 0.00 0.00 178.44 177.09 2kem h ARG 186 N 0.42 0.00 0.00 1.13 -0.00 -1.45 -0.26 114.38 114.22 2kem h ARG 186 Ca 0.56 0.00 -0.19 0.00 -0.50 0.00 0.00 59.98 59.85 2kem h ARG 186 Cb 1.06 0.00 -0.03 0.00 0.00 0.00 0.00 29.97 30.99 2kem h ARG 186 CO -0.52 0.37 -1.40 0.00 0.00 0.00 0.00 179.97 178.43 2kem h ALA 187 N 1.63 0.67 0.08 0.04 0.00 0.19 -3.36 119.26 118.51 2kem h ALA 187 Ca -0.00 -0.96 -0.37 0.00 0.00 0.00 0.00 54.91 53.58 2kem h ALA 187 Cb 1.08 0.28 -0.03 0.00 0.00 0.00 0.00 17.79 19.12 2kem h ALA 187 CO 0.05 1.06 -2.11 0.44 0.00 0.00 0.00 179.25 178.69 2kem n ILE 188 N -2.97 1.69 -0.18 0.00 -5.35 0.50 0.11 119.36 113.17 2kem n ILE 188 Ca -0.10 -0.65 -0.02 0.00 -0.27 0.00 0.00 62.75 61.71 2kem n ILE 188 Cb 0.88 -1.57 0.04 0.00 -1.74 0.00 0.00 39.64 37.26 2kem n ILE 188 CO 0.00 0.00 0.00 -0.07 -1.76 0.00 0.00 176.55 174.72 2kem h LEU 189 N 0.05 -0.56 -3.19 7.28 -0.00 -1.20 -2.40 115.31 115.30 2kem h LEU 189 Ca -0.46 0.17 -0.12 0.00 -0.00 0.00 0.00 57.88 57.47 2kem h LEU 189 Cb 2.01 0.36 -0.08 0.00 -0.00 0.00 0.00 40.66 42.94 2kem h LEU 189 CO 0.04 -0.19 -0.43 0.00 -0.00 0.00 0.00 178.44 177.86 2kem n GLN 190 N -5.39 1.91 -2.01 1.13 6.02 -1.26 -4.76 117.38 113.02 2kem n GLN 190 Ca 0.05 -3.39 -0.14 0.00 -0.01 0.00 0.00 57.00 53.52 2kem n GLN 190 Cb 0.30 -1.76 -0.03 0.00 1.02 0.00 0.00 30.24 29.77 2kem n GLN 190 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.06 174.34 2kem n ASN 191 N -1.07 -3.95 -4.56 1.08 5.15 -0.90 -4.82 115.26 106.19 2kem n ASN 191 Ca 0.26 0.23 -0.26 0.00 -0.60 0.00 0.00 54.58 54.22 2kem n ASN 191 Cb 0.81 -3.47 -0.05 0.00 -0.53 0.00 0.00 39.78 36.54 2kem n ASN 191 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 2kem s GLN 192 N -4.27 2.44 0.29 1.20 -1.52 0.31 -4.91 119.66 113.20 2kem s GLN 192 Ca 0.00 -0.15 0.06 0.00 -1.95 0.00 0.00 55.36 53.32 2kem s GLN 192 Cb 0.00 -5.00 -0.02 0.00 -0.22 0.00 0.00 33.01 27.77 2kem s GLN 192 CO 0.00 -3.48 0.38 -2.00 -0.25 0.00 0.00 175.29 169.94 2kem s GLU 193 N 7.24 3.17 0.00 2.91 -6.30 -1.26 -4.11 118.70 120.35 2kem s GLU 193 Ca 0.73 -0.96 0.00 0.00 -2.50 0.00 0.00 54.97 52.24 2kem s GLU 193 Cb -0.08 -2.78 0.00 0.00 0.00 0.00 0.00 34.13 31.27 2kem s GLU 193 CO 0.01 0.23 0.00 -1.71 0.02 0.00 0.00 175.26 173.81