FMO DATABASE

FMODB ID: 5266Z

Calculation Name: 1BKN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BKN

Chain ID: A

ChEMBL ID:

UniProt ID: P23367

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3722433.508423
FMO2-HF: Nuclear repulsion	3612226.857191
FMO2-HF: Total energy	-110206.651232
FMO2-MP2: Total energy	-110531.058085

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:20:VAL)

Summations of interaction energy for fragment #1(A:20:VAL)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-9.72	-4.165	3.857	-3.382	-6.03	-0.014

Interaction energy analysis for fragmet #1(A:20:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.024

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	22	ARG	1	0.846	0.916	3.818	-2.632	-1.199	-0.020	-0.650	-0.764	0.001
4	A	23	PRO	0	0.063	0.036	4.382	-0.581	-0.450	-0.001	-0.016	-0.113	0.000
5	A	24	ALA	0	0.003	-0.017	6.484	0.038	0.038	0.000	0.000	0.000	0.000
6	A	25	SER	0	-0.034	-0.023	2.350	-0.589	-0.244	2.857	-1.576	-1.626	-0.012
7	A	26	VAL	0	0.103	0.052	2.390	-1.012	-0.056	0.584	-0.340	-1.200	0.000
8	A	27	VAL	0	-0.034	-0.015	4.413	0.010	0.108	-0.001	-0.018	-0.079	0.000
9	A	28	LYS	1	0.931	0.955	6.624	-1.074	-1.074	0.000	0.000	0.000	0.000
10	A	29	GLU	-1	-0.828	-0.885	3.015	-0.452	-0.034	0.097	-0.131	-0.383	-0.001
11	A	30	LEU	0	0.031	0.022	5.607	0.005	0.005	0.000	0.000	0.000	0.000
12	A	31	VAL	0	-0.031	-0.020	7.952	0.035	0.035	0.000	0.000	0.000	0.000
13	A	32	GLU	-1	-0.923	-0.981	8.446	0.540	0.540	0.000	0.000	0.000	0.000
14	A	33	ASN	0	-0.083	-0.076	7.236	-0.139	-0.139	0.000	0.000	0.000	0.000
15	A	34	SER	0	-0.042	-0.034	10.711	0.001	0.001	0.000	0.000	0.000	0.000
16	A	35	LEU	0	-0.037	-0.024	12.749	0.008	0.008	0.000	0.000	0.000	0.000
17	A	36	ASP	-1	-0.893	-0.929	13.090	0.106	0.106	0.000	0.000	0.000	0.000
18	A	37	ALA	0	-0.092	-0.032	14.901	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	38	GLY	0	0.012	0.000	16.550	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	39	ALA	0	-0.072	-0.026	16.973	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	40	THR	0	-0.011	-0.017	18.831	0.017	0.017	0.000	0.000	0.000	0.000
22	A	41	ARG	1	0.848	0.913	20.573	0.040	0.040	0.000	0.000	0.000	0.000
23	A	42	ILE	0	0.052	0.025	14.469	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	43	ASP	-1	-0.909	-0.954	17.760	-0.059	-0.059	0.000	0.000	0.000	0.000
25	A	44	ILE	0	-0.014	0.004	12.545	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	45	ASP	-1	-0.854	-0.928	15.725	-0.107	-0.107	0.000	0.000	0.000	0.000
27	A	46	ILE	0	-0.004	0.018	12.639	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	47	GLU	-1	-0.940	-0.977	14.866	-0.155	-0.155	0.000	0.000	0.000	0.000
29	A	48	ARG	1	0.900	0.944	15.241	0.150	0.150	0.000	0.000	0.000	0.000
30	A	49	GLY	0	0.044	0.017	14.419	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	50	GLY	0	-0.011	-0.032	11.253	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	51	ALA	0	0.028	0.020	10.948	-0.084	-0.084	0.000	0.000	0.000	0.000
33	A	52	LYS	1	0.906	0.959	11.965	0.253	0.253	0.000	0.000	0.000	0.000
34	A	53	LEU	0	0.016	0.007	13.784	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	54	ILE	0	0.035	0.020	8.271	0.058	0.058	0.000	0.000	0.000	0.000
36	A	55	ARG	1	0.888	0.945	11.884	0.181	0.181	0.000	0.000	0.000	0.000
37	A	56	ILE	0	-0.001	0.011	10.037	0.049	0.049	0.000	0.000	0.000	0.000
38	A	57	ARG	1	0.927	0.973	13.856	0.112	0.112	0.000	0.000	0.000	0.000
39	A	58	ASP	-1	-0.805	-0.899	15.030	-0.131	-0.131	0.000	0.000	0.000	0.000
40	A	59	ASN	0	-0.011	-0.015	17.707	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	60	GLY	0	0.021	0.019	18.716	0.014	0.014	0.000	0.000	0.000	0.000
42	A	61	CYS	0	-0.030	-0.025	18.963	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	62	GLY	0	-0.019	-0.004	18.276	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	63	ILE	0	-0.045	-0.043	14.074	0.003	0.003	0.000	0.000	0.000	0.000
45	A	64	LYS	1	0.905	0.969	18.530	0.123	0.123	0.000	0.000	0.000	0.000
46	A	65	LYS	1	0.980	0.985	20.208	0.108	0.108	0.000	0.000	0.000	0.000
47	A	66	ASP	-1	-0.893	-0.954	20.664	-0.151	-0.151	0.000	0.000	0.000	0.000
48	A	67	GLU	-1	-0.822	-0.932	17.174	-0.166	-0.166	0.000	0.000	0.000	0.000
49	A	68	LEU	0	-0.010	-0.015	16.078	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	69	ALA	0	0.011	0.012	15.602	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	70	LEU	0	-0.029	-0.011	15.370	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	71	ALA	0	-0.026	0.003	12.484	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	72	LEU	0	-0.005	-0.005	10.924	-0.091	-0.091	0.000	0.000	0.000	0.000
54	A	73	ALA	0	0.001	0.020	11.254	-0.077	-0.077	0.000	0.000	0.000	0.000
55	A	74	ARG	1	0.935	0.959	6.426	0.843	0.843	0.000	0.000	0.000	0.000
56	A	75	HIS	0	0.033	0.010	10.800	0.057	0.057	0.000	0.000	0.000	0.000
57	A	76	ALA	0	0.024	0.010	13.293	0.040	0.040	0.000	0.000	0.000	0.000
58	A	77	THR	0	-0.040	-0.013	10.009	0.043	0.043	0.000	0.000	0.000	0.000
59	A	78	SER	0	-0.018	-0.003	13.106	0.041	0.041	0.000	0.000	0.000	0.000
60	A	79	LYS	1	0.873	0.937	16.759	0.235	0.235	0.000	0.000	0.000	0.000
61	A	80	ILE	0	0.060	0.008	16.785	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	81	ALA	0	0.003	0.001	18.794	0.006	0.006	0.000	0.000	0.000	0.000
63	A	82	SER	0	-0.051	-0.019	19.682	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	83	LEU	0	-0.030	-0.032	17.069	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	84	ASP	-1	-0.936	-0.959	20.984	-0.093	-0.093	0.000	0.000	0.000	0.000
66	A	85	ASP	-1	-0.885	-0.950	24.493	-0.124	-0.124	0.000	0.000	0.000	0.000
67	A	86	LEU	0	-0.107	-0.043	19.275	0.000	0.000	0.000	0.000	0.000	0.000
68	A	87	GLU	-1	-0.895	-0.949	23.256	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	88	ALA	0	-0.048	-0.025	20.951	0.004	0.004	0.000	0.000	0.000	0.000
70	A	89	ILE	0	0.089	0.061	19.011	0.005	0.005	0.000	0.000	0.000	0.000
71	A	90	ILE	0	-0.029	-0.012	15.515	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	91	SER	0	-0.065	-0.031	15.644	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	92	LEU	0	-0.062	-0.032	17.681	0.020	0.020	0.000	0.000	0.000	0.000
74	A	93	GLY	0	0.012	-0.012	14.051	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	94	PHE	0	0.007	0.019	9.254	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	95	ARG	1	1.007	1.005	8.748	0.211	0.211	0.000	0.000	0.000	0.000
77	A	96	GLY	0	-0.002	0.002	8.180	-0.113	-0.113	0.000	0.000	0.000	0.000
78	A	97	GLU	-1	-0.892	-0.951	6.897	-0.524	-0.524	0.000	0.000	0.000	0.000
79	A	98	ALA	0	0.111	0.049	4.599	-0.208	-0.143	-0.001	-0.005	-0.060	0.000
80	A	99	LEU	0	-0.028	-0.005	4.466	-0.625	-0.518	-0.001	-0.010	-0.096	0.000
81	A	100	ALA	0	0.006	0.033	6.666	-0.210	-0.210	0.000	0.000	0.000	0.000
82	A	101	SER	0	-0.069	-0.087	2.728	-0.401	0.172	0.168	-0.198	-0.543	0.001
83	A	102	ILE	0	-0.003	0.018	2.812	-1.774	-0.557	0.174	-0.404	-0.988	-0.003
84	A	103	SER	0	-0.035	-0.030	4.506	0.172	0.223	-0.001	-0.010	-0.040	0.000
85	A	104	SER	0	0.007	0.004	6.156	0.154	0.154	0.000	0.000	0.000	0.000
86	A	105	VAL	0	-0.089	-0.036	3.736	-0.173	-0.012	0.002	-0.024	-0.138	0.000
87	A	106	SER	0	-0.010	0.000	7.101	0.171	0.171	0.000	0.000	0.000	0.000
88	A	107	ARG	1	0.907	0.958	9.833	0.475	0.475	0.000	0.000	0.000	0.000
89	A	108	LEU	0	0.040	0.030	8.443	0.044	0.044	0.000	0.000	0.000	0.000
90	A	109	THR	0	-0.060	-0.019	11.877	0.078	0.078	0.000	0.000	0.000	0.000
91	A	110	LEU	0	0.029	0.025	12.636	0.030	0.030	0.000	0.000	0.000	0.000
92	A	111	THR	0	0.006	-0.023	14.381	0.040	0.040	0.000	0.000	0.000	0.000
93	A	112	SER	0	0.010	0.022	17.180	0.007	0.007	0.000	0.000	0.000	0.000
94	A	113	ARG	1	0.993	1.030	18.953	0.095	0.095	0.000	0.000	0.000	0.000
95	A	114	THR	0	-0.030	0.005	21.322	0.005	0.005	0.000	0.000	0.000	0.000
96	A	115	ALA	0	-0.003	-0.025	23.056	0.003	0.003	0.000	0.000	0.000	0.000
97	A	116	GLU	-1	-0.851	-0.919	25.999	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	117	GLN	0	-0.050	-0.022	28.147	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	118	GLN	0	-0.051	-0.028	23.985	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	119	GLU	-1	-0.934	-0.958	27.647	-0.109	-0.109	0.000	0.000	0.000	0.000
101	A	120	ALA	0	-0.024	-0.051	23.735	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	121	TRP	0	0.002	0.003	21.608	0.002	0.002	0.000	0.000	0.000	0.000
103	A	122	GLN	0	-0.034	-0.017	18.832	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	123	ALA	0	0.019	0.019	16.116	0.015	0.015	0.000	0.000	0.000	0.000
105	A	124	TYR	0	-0.008	-0.019	16.875	0.003	0.003	0.000	0.000	0.000	0.000
106	A	125	ALA	0	-0.026	-0.022	15.849	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	126	GLU	-1	-0.773	-0.836	10.662	-0.712	-0.712	0.000	0.000	0.000	0.000
108	A	127	GLY	0	-0.028	-0.043	13.183	0.048	0.048	0.000	0.000	0.000	0.000
109	A	128	ARG	1	0.767	0.857	11.760	0.558	0.558	0.000	0.000	0.000	0.000
110	A	129	ASP	-1	-0.886	-0.929	18.010	-0.255	-0.255	0.000	0.000	0.000	0.000
111	A	130	MET	0	-0.015	0.010	20.049	0.022	0.022	0.000	0.000	0.000	0.000
112	A	131	ASN	0	0.103	-0.431	21.007	0.010	0.010	0.000	0.000	0.000	0.000
113	A	132	VAL	0	0.340	0.277	16.925	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	133	THR	0	-0.375	0.171	18.626	0.030	0.030	0.000	0.000	0.000	0.000
115	A	134	VAL	0	-0.090	-0.038	19.347	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	135	LYS	1	0.861	0.945	21.681	0.244	0.244	0.000	0.000	0.000	0.000
117	A	136	PRO	0	0.062	0.018	23.425	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	137	ALA	0	-0.026	-0.016	23.448	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	138	ALA	0	0.023	0.023	25.461	0.010	0.010	0.000	0.000	0.000	0.000
120	A	139	HIS	0	0.031	-0.003	20.122	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	140	PRO	0	-0.034	-0.003	23.332	0.008	0.008	0.000	0.000	0.000	0.000
122	A	141	VAL	0	-0.010	-0.002	23.158	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	142	GLY	0	0.047	0.040	20.411	0.012	0.012	0.000	0.000	0.000	0.000
124	A	143	THR	0	-0.062	-0.031	14.530	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	144	THR	0	0.034	-0.009	15.878	0.021	0.021	0.000	0.000	0.000	0.000
126	A	145	LEU	0	-0.031	-0.010	9.682	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	146	GLU	-1	-0.847	-0.920	13.109	-0.282	-0.282	0.000	0.000	0.000	0.000
128	A	147	VAL	0	0.020	0.003	7.657	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	148	LEU	0	-0.054	-0.027	11.002	0.077	0.077	0.000	0.000	0.000	0.000
130	A	149	ASP	-1	-0.938	-0.966	7.921	-1.283	-1.283	0.000	0.000	0.000	0.000
131	A	163	THR	0	0.006	-0.035	14.399	0.025	0.025	0.000	0.000	0.000	0.000
132	A	164	GLU	-1	-0.910	-0.928	15.357	-0.165	-0.165	0.000	0.000	0.000	0.000
133	A	165	LYS	1	0.990	0.983	16.101	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	166	THR	0	-0.029	-0.018	14.367	0.005	0.005	0.000	0.000	0.000	0.000
135	A	167	GLU	-1	-0.690	-0.843	9.860	0.167	0.167	0.000	0.000	0.000	0.000
136	A	168	PHE	0	0.019	0.012	12.267	0.030	0.030	0.000	0.000	0.000	0.000
137	A	169	ASN	0	0.000	-0.014	14.550	0.004	0.004	0.000	0.000	0.000	0.000
138	A	170	HIS	0	-0.021	-0.003	10.097	0.103	0.103	0.000	0.000	0.000	0.000
139	A	171	ILE	0	0.044	0.030	10.237	0.067	0.067	0.000	0.000	0.000	0.000
140	A	172	ASP	-1	-0.844	-0.927	12.013	0.104	0.104	0.000	0.000	0.000	0.000
141	A	173	GLU	-1	-0.777	-0.855	13.963	0.281	0.281	0.000	0.000	0.000	0.000
142	A	174	ILE	0	-0.035	-0.026	8.272	0.018	0.018	0.000	0.000	0.000	0.000
143	A	175	ILE	0	0.010	-0.005	12.479	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	176	ARG	1	0.872	0.968	14.800	-0.179	-0.179	0.000	0.000	0.000	0.000
145	A	177	ARG	1	0.900	0.940	13.532	-0.465	-0.465	0.000	0.000	0.000	0.000
146	A	178	ILE	0	0.051	0.039	11.394	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	179	ALA	0	-0.015	-0.019	15.891	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	180	LEU	0	-0.042	-0.035	19.032	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	181	ALA	0	0.004	0.021	17.603	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	182	ARG	1	0.819	0.902	17.600	-0.096	-0.096	0.000	0.000	0.000	0.000
151	A	183	PHE	0	0.024	-0.002	20.477	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	184	ASP	-1	-0.812	-0.873	22.574	0.054	0.054	0.000	0.000	0.000	0.000
153	A	185	VAL	0	0.035	0.021	18.559	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	186	THR	0	-0.077	-0.036	21.005	0.010	0.010	0.000	0.000	0.000	0.000
155	A	187	ILE	0	0.002	0.019	16.712	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	188	ASN	0	-0.083	-0.053	19.193	0.020	0.020	0.000	0.000	0.000	0.000
157	A	189	LEU	0	0.051	0.059	15.285	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	190	SER	0	-0.047	-0.034	18.448	0.013	0.013	0.000	0.000	0.000	0.000
159	A	191	HIS	0	0.037	-0.005	17.308	-0.037	-0.037	0.000	0.000	0.000	0.000
160	A	192	ASN	0	0.004	-0.001	19.268	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	193	GLY	0	0.024	0.025	21.193	0.011	0.011	0.000	0.000	0.000	0.000
162	A	194	LYS	1	0.911	0.956	23.031	0.051	0.051	0.000	0.000	0.000	0.000
163	A	195	ILE	0	-0.002	-0.002	22.743	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	196	VAL	0	-0.067	-0.017	20.222	0.007	0.007	0.000	0.000	0.000	0.000
165	A	197	ARG	1	0.884	0.924	19.295	-0.047	-0.047	0.000	0.000	0.000	0.000
166	A	198	GLN	0	-0.014	-0.004	22.085	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	199	TYR	0	-0.001	0.007	19.007	0.003	0.003	0.000	0.000	0.000	0.000
168	A	200	ARG	1	0.997	0.978	23.029	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	201	ALA	0	-0.016	0.014	24.283	0.009	0.009	0.000	0.000	0.000	0.000
170	A	202	VAL	0	-0.057	-0.027	25.634	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	203	PRO	0	-0.050	-0.021	28.370	0.001	0.001	0.000	0.000	0.000	0.000
172	A	204	GLU	-1	-0.878	-0.957	30.757	0.048	0.048	0.000	0.000	0.000	0.000
173	A	205	GLY	0	0.012	0.030	32.569	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	206	GLY	0	0.001	0.004	32.638	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	207	GLN	0	-0.045	-0.041	33.059	0.002	0.002	0.000	0.000	0.000	0.000
176	A	208	LYS	1	0.987	0.987	28.553	-0.085	-0.085	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-0.802	-0.897	29.763	0.061	0.061	0.000	0.000	0.000	0.000
178	A	210	ARG	1	0.945	0.965	30.614	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	211	ARG	1	0.886	0.962	20.908	-0.069	-0.069	0.000	0.000	0.000	0.000
180	A	212	LEU	0	0.065	0.042	26.322	0.005	0.005	0.000	0.000	0.000	0.000
181	A	213	GLY	0	0.032	0.007	27.141	0.006	0.006	0.000	0.000	0.000	0.000
182	A	214	ALA	0	-0.100	-0.039	26.153	0.001	0.001	0.000	0.000	0.000	0.000
183	A	215	ILE	0	-0.081	-0.036	21.293	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	216	CYS	0	-0.036	-0.018	23.244	0.017	0.017	0.000	0.000	0.000	0.000
185	A	217	GLY	0	0.019	0.016	25.694	0.000	0.000	0.000	0.000	0.000	0.000
186	A	218	THR	0	-0.006	-0.029	28.543	0.002	0.002	0.000	0.000	0.000	0.000
187	A	219	ALA	0	0.042	0.023	30.709	0.000	0.000	0.000	0.000	0.000	0.000
188	A	220	PHE	0	0.069	0.024	29.247	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	221	LEU	0	-0.055	-0.018	31.017	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	222	GLU	-1	-0.970	-0.996	32.432	0.048	0.048	0.000	0.000	0.000	0.000
191	A	223	GLN	0	-0.019	0.003	34.191	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	224	ALA	0	-0.060	0.000	32.454	0.004	0.004	0.000	0.000	0.000	0.000
193	A	225	LEU	0	0.035	0.028	34.076	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	226	ALA	0	-0.033	-0.036	34.171	0.006	0.006	0.000	0.000	0.000	0.000
195	A	227	ILE	0	0.029	0.019	32.973	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	228	GLU	-1	-0.997	-1.003	33.820	0.071	0.071	0.000	0.000	0.000	0.000
197	A	229	TRP	0	0.000	0.014	34.796	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	230	GLN	0	0.011	-0.015	34.910	0.002	0.002	0.000	0.000	0.000	0.000
199	A	231	HIS	0	-0.099	-0.045	36.520	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	232	GLY	0	0.009	0.010	37.346	0.003	0.003	0.000	0.000	0.000	0.000
201	A	233	ASP	-1	-0.874	-0.948	33.159	0.086	0.086	0.000	0.000	0.000	0.000
202	A	234	LEU	0	-0.052	-0.017	32.396	0.007	0.007	0.000	0.000	0.000	0.000
203	A	235	THR	0	0.024	0.003	30.975	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	236	LEU	0	-0.009	-0.006	29.945	0.011	0.011	0.000	0.000	0.000	0.000
205	A	237	ARG	1	0.961	0.993	29.775	-0.090	-0.090	0.000	0.000	0.000	0.000
206	A	238	GLY	0	0.006	0.006	29.287	0.012	0.012	0.000	0.000	0.000	0.000
207	A	239	TRP	0	-0.004	-0.012	27.493	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	240	VAL	0	0.037	0.001	30.208	0.013	0.013	0.000	0.000	0.000	0.000
209	A	241	ALA	0	-0.008	-0.010	32.136	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	242	ASP	-1	-0.842	-0.927	33.818	0.073	0.073	0.000	0.000	0.000	0.000
211	A	243	PRO	0	0.013	0.015	36.197	0.000	0.000	0.000	0.000	0.000	0.000
212	A	244	ASN	0	0.005	0.007	37.236	0.002	0.002	0.000	0.000	0.000	0.000
213	A	245	HIS	0	-0.109	-0.046	38.455	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	246	THR	0	0.015	0.004	32.409	0.003	0.003	0.000	0.000	0.000	0.000
215	A	247	THR	0	-0.026	-0.014	32.872	0.003	0.003	0.000	0.000	0.000	0.000
216	A	248	PRO	0	0.052	-0.008	31.339	0.005	0.005	0.000	0.000	0.000	0.000
217	A	249	ALA	0	-0.003	0.009	28.824	0.008	0.008	0.000	0.000	0.000	0.000
218	A	250	LEU	0	0.012	0.013	27.823	0.008	0.008	0.000	0.000	0.000	0.000
219	A	251	ALA	0	-0.028	-0.003	28.029	0.008	0.008	0.000	0.000	0.000	0.000
220	A	252	GLU	-1	-0.942	-0.963	23.151	0.199	0.199	0.000	0.000	0.000	0.000
221	A	253	ILE	0	-0.093	-0.051	23.403	0.022	0.022	0.000	0.000	0.000	0.000
222	A	254	GLN	0	0.011	0.011	23.213	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	255	TYR	0	-0.108	-0.071	18.370	0.023	0.023	0.000	0.000	0.000	0.000
224	A	256	CYS	0	0.019	0.006	21.724	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	257	TYR	0	-0.081	-0.053	17.951	0.038	0.038	0.000	0.000	0.000	0.000
226	A	258	VAL	0	0.035	0.013	21.552	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	259	ASN	0	0.038	0.025	22.067	0.006	0.006	0.000	0.000	0.000	0.000
228	A	260	GLY	0	0.007	0.010	20.459	0.004	0.004	0.000	0.000	0.000	0.000
229	A	261	ARG	1	0.951	0.967	14.939	-0.277	-0.277	0.000	0.000	0.000	0.000
230	A	262	MET	0	-0.057	-0.015	16.555	0.006	0.006	0.000	0.000	0.000	0.000
231	A	263	MET	0	0.006	0.016	17.297	0.069	0.069	0.000	0.000	0.000	0.000
232	A	264	ARG	1	0.953	0.952	16.616	-0.415	-0.415	0.000	0.000	0.000	0.000
233	A	265	ASP	-1	-0.830	-0.905	21.223	0.262	0.262	0.000	0.000	0.000	0.000
234	A	266	ARG	1	0.951	0.968	24.188	-0.245	-0.245	0.000	0.000	0.000	0.000
235	A	267	LEU	0	0.019	0.008	26.759	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	268	ILE	0	0.047	0.024	25.103	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	269	ASN	0	-0.061	-0.050	24.840	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	270	HIS	0	0.006	0.012	28.824	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	271	ALA	0	0.058	0.041	31.910	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	272	ILE	0	0.005	-0.004	28.853	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	273	ARG	1	0.953	0.977	29.403	-0.156	-0.156	0.000	0.000	0.000	0.000
242	A	274	GLN	0	-0.043	-0.026	33.953	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	275	ALA	0	0.018	0.014	36.285	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	276	CYS	0	-0.085	-0.067	35.403	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	277	GLU	-1	-0.960	-0.968	38.009	0.095	0.095	0.000	0.000	0.000	0.000
246	A	278	ASP	-1	-0.862	-0.935	39.723	0.081	0.081	0.000	0.000	0.000	0.000
247	A	279	LYS	1	0.884	0.970	41.251	-0.070	-0.070	0.000	0.000	0.000	0.000
248	A	280	LEU	0	-0.061	-0.053	40.534	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	281	GLY	0	0.011	0.029	41.859	0.003	0.003	0.000	0.000	0.000	0.000
250	A	282	ALA	0	-0.068	-0.050	39.744	0.001	0.001	0.000	0.000	0.000	0.000
251	A	283	ASP	-1	-0.884	-0.922	36.389	0.117	0.117	0.000	0.000	0.000	0.000
252	A	284	GLN	0	-0.024	-0.036	33.758	0.000	0.000	0.000	0.000	0.000	0.000
253	A	285	GLN	0	-0.094	-0.030	27.704	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	286	PRO	0	0.032	0.028	29.665	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	287	ALA	0	0.053	0.030	28.610	0.011	0.011	0.000	0.000	0.000	0.000
256	A	288	PHE	0	-0.033	-0.036	25.087	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	289	VAL	0	-0.019	-0.018	24.197	0.015	0.015	0.000	0.000	0.000	0.000
258	A	290	LEU	0	-0.028	0.004	25.945	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	291	TYR	0	-0.073	-0.071	22.775	0.015	0.015	0.000	0.000	0.000	0.000
260	A	292	LEU	0	-0.012	-0.001	25.941	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	293	GLU	-1	-0.946	-0.970	26.169	0.130	0.130	0.000	0.000	0.000	0.000
262	A	294	ILE	0	-0.036	-0.023	26.471	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	295	ASP	-1	-0.803	-0.904	28.325	0.104	0.104	0.000	0.000	0.000	0.000
264	A	296	PRO	0	-0.064	-0.047	26.441	0.010	0.010	0.000	0.000	0.000	0.000
265	A	297	HIS	0	0.029	0.017	26.634	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	298	GLN	0	-0.028	-0.004	19.705	0.001	0.001	0.000	0.000	0.000	0.000
267	A	299	VAL	0	-0.035	-0.009	23.776	0.000	0.000	0.000	0.000	0.000	0.000
268	A	315	SER	0	0.071	0.004	29.953	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	316	ARG	1	0.945	0.977	32.724	-0.099	-0.099	0.000	0.000	0.000	0.000
270	A	317	LEU	0	0.047	0.029	35.321	0.001	0.001	0.000	0.000	0.000	0.000
271	A	318	VAL	0	0.019	0.020	30.063	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	319	HIS	0	0.014	0.007	33.114	0.005	0.005	0.000	0.000	0.000	0.000
273	A	320	ASP	-1	-0.852	-0.939	33.977	0.099	0.099	0.000	0.000	0.000	0.000
274	A	321	PHE	0	-0.041	0.001	32.681	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	322	ILE	0	0.005	-0.004	30.071	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	323	TYR	0	-0.028	0.001	34.226	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	324	GLN	0	-0.013	-0.018	36.659	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	325	GLY	0	0.006	-0.013	36.421	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	326	VAL	0	0.001	-0.022	33.625	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	327	LEU	0	0.018	0.019	36.455	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	328	SER	0	-0.085	-0.050	39.764	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	329	VAL	0	-0.014	-0.001	36.962	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	330	LEU	0	-0.040	-0.004	37.110	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	331	GLN	0	-0.084	-0.026	40.850	-0.004	-0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:20:VAL)