FMO DATABASE

FMODB ID: 859ZY

Calculation Name: 2VHH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VHH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VI04

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	345
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5613929.073486
FMO2-HF: Nuclear repulsion	5476020.33205
FMO2-HF: Total energy	-137908.741435
FMO2-MP2: Total energy	-138309.038816

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:6:LEU)

Summations of interaction energy for fragment #1(A:6:LEU)

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.
-5	2.54	3.095	-3.308	-7.327	-0.016

Interaction energy analysis for fragmet #1(A:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.007

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	8	ASN	0	0.044	-0.003	2.941	-3.163	-0.294	0.046	-1.320	-1.596	-0.001
4	A	9	LEU	0	0.033	0.023	2.495	-2.872	-0.801	1.608	-1.156	-2.523	-0.010
5	A	10	ASN	0	0.046	0.033	3.447	0.342	0.348	0.004	0.180	-0.190	0.000
6	A	11	ASP	-1	-0.832	-0.925	5.593	-0.245	-0.245	0.000	0.000	0.000	0.000
7	A	12	CYS	0	-0.058	-0.028	2.820	-0.611	-0.050	1.023	-0.290	-1.294	-0.002
8	A	13	LEU	0	0.030	0.024	4.751	0.105	0.171	-0.001	-0.006	-0.058	0.000
9	A	14	GLU	-1	-0.872	-0.944	7.223	-0.187	-0.187	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.846	0.918	7.718	0.097	0.097	0.000	0.000	0.000	0.000
11	A	16	HIS	0	-0.080	-0.048	6.044	0.196	0.196	0.000	0.000	0.000	0.000
12	A	17	LEU	0	0.014	0.019	10.240	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	18	PRO	0	0.036	0.025	12.811	0.024	0.024	0.000	0.000	0.000	0.000
14	A	19	PRO	0	0.012	-0.014	15.930	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.935	-0.950	17.175	-0.179	-0.179	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.856	-0.948	15.677	-0.264	-0.264	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.074	-0.016	10.913	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	23	LYS	1	0.869	0.924	14.222	0.149	0.149	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.801	-0.849	17.023	-0.258	-0.258	0.000	0.000	0.000	0.000
20	A	25	VAL	0	-0.006	-0.017	11.236	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.802	0.886	10.474	0.385	0.385	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.794	0.870	13.669	0.237	0.237	0.000	0.000	0.000	0.000
23	A	28	ILE	0	-0.045	-0.012	14.318	0.016	0.016	0.000	0.000	0.000	0.000
24	A	29	LEU	0	-0.034	-0.002	8.862	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	30	TYR	0	-0.094	-0.079	9.296	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.022	0.004	14.614	0.015	0.015	0.000	0.000	0.000	0.000
27	A	32	VAL	0	-0.040	-0.019	16.653	0.031	0.031	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.854	-0.930	16.697	-0.242	-0.242	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.857	-0.921	16.056	-0.186	-0.186	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.749	-0.869	13.137	-0.354	-0.354	0.000	0.000	0.000	0.000
31	A	36	GLN	0	0.039	0.046	16.168	0.047	0.047	0.000	0.000	0.000	0.000
32	A	37	THR	0	-0.006	-0.019	16.676	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.099	-0.042	19.000	0.009	0.009	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.796	-0.878	21.274	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	40	LEU	0	-0.050	-0.030	20.547	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	41	PRO	0	0.030	0.002	24.112	0.009	0.009	0.000	0.000	0.000	0.000
37	A	42	THR	0	-0.014	-0.015	25.319	0.002	0.002	0.000	0.000	0.000	0.000
38	A	43	SER	0	0.003	-0.010	25.313	0.006	0.006	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.014	0.009	24.107	0.008	0.008	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.835	0.895	20.998	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	46	ASP	-1	-0.835	-0.907	21.828	0.100	0.100	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.042	-0.025	24.122	0.016	0.016	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.008	-0.004	19.229	0.012	0.012	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.968	-0.978	19.164	0.229	0.229	0.000	0.000	0.000	0.000
45	A	50	GLN	0	-0.029	-0.019	20.325	0.024	0.024	0.000	0.000	0.000	0.000
46	A	51	ASN	0	-0.071	-0.031	22.088	0.001	0.001	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.032	0.030	18.108	0.005	0.005	0.000	0.000	0.000	0.000
48	A	53	PHE	0	-0.044	-0.002	16.087	0.049	0.049	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.859	-0.949	11.448	0.104	0.104	0.000	0.000	0.000	0.000
50	A	55	ILE	0	-0.001	-0.001	14.704	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.853	0.932	9.577	0.109	0.109	0.000	0.000	0.000	0.000
52	A	57	GLY	0	0.072	0.043	16.218	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	58	TYR	0	-0.035	-0.035	13.046	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	59	ARG	1	0.917	0.948	19.186	0.124	0.124	0.000	0.000	0.000	0.000
55	A	60	PHE	0	-0.001	0.012	18.490	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	61	THR	0	-0.006	-0.021	23.397	0.017	0.017	0.000	0.000	0.000	0.000
57	A	62	ALA	0	-0.006	0.023	27.060	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	63	ARG	1	0.952	0.972	30.194	0.087	0.087	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.776	-0.873	33.097	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.754	-0.845	36.273	-0.074	-0.074	0.000	0.000	0.000	0.000
61	A	66	GLN	0	0.004	0.000	39.130	0.003	0.003	0.000	0.000	0.000	0.000
62	A	67	THR	0	0.001	0.005	42.387	0.002	0.002	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.772	0.874	34.834	0.074	0.074	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.997	0.998	38.943	0.037	0.037	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.792	0.870	31.414	0.073	0.073	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.777	0.853	33.666	0.076	0.076	0.000	0.000	0.000	0.000
67	A	72	ILE	0	0.005	0.005	29.178	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	73	VAL	0	-0.004	0.006	27.948	0.007	0.007	0.000	0.000	0.000	0.000
69	A	74	ARG	1	0.800	0.892	25.668	0.040	0.040	0.000	0.000	0.000	0.000
70	A	75	VAL	0	-0.022	-0.013	21.654	0.007	0.007	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.076	0.022	21.524	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	77	ALA	0	-0.062	-0.025	18.045	0.008	0.008	0.000	0.000	0.000	0.000
73	A	78	ILE	0	0.017	-0.001	18.174	0.001	0.001	0.000	0.000	0.000	0.000
74	A	79	GLN	0	-0.041	-0.004	10.552	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	80	ASN	0	-0.006	-0.040	16.325	0.013	0.013	0.000	0.000	0.000	0.000
76	A	81	SER	0	0.031	0.015	15.651	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	82	ILE	0	0.022	0.013	17.479	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.029	-0.003	19.496	0.027	0.027	0.000	0.000	0.000	0.000
79	A	84	ILE	0	0.001	0.008	21.998	0.016	0.016	0.000	0.000	0.000	0.000
80	A	85	PRO	0	0.018	-0.006	23.292	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	86	THR	0	0.011	-0.018	22.735	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	87	THR	0	-0.025	-0.001	25.479	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.020	0.013	28.385	0.003	0.003	0.000	0.000	0.000	0.000
84	A	89	PRO	0	0.031	0.017	30.211	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	90	ILE	0	0.036	0.012	30.527	0.004	0.004	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.794	-0.880	30.862	0.033	0.033	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.841	0.904	30.712	-0.058	-0.058	0.000	0.000	0.000	0.000
88	A	93	GLN	0	-0.023	-0.021	26.501	0.007	0.007	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.875	0.926	27.058	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	95	GLU	-1	-0.836	-0.916	28.713	0.054	0.054	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.022	-0.007	26.046	0.003	0.003	0.000	0.000	0.000	0.000
92	A	97	ILE	0	-0.037	-0.018	22.879	0.010	0.010	0.000	0.000	0.000	0.000
93	A	98	TRP	0	0.012	-0.009	25.137	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	99	ASN	0	-0.030	-0.018	27.639	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.835	0.915	18.717	-0.146	-0.146	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.029	0.004	22.449	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.875	0.929	24.552	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	103	THR	0	-0.023	-0.013	24.915	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	104	MET	0	-0.025	0.004	18.728	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	105	ILE	0	0.026	-0.001	23.299	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.866	0.940	25.980	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	107	ALA	0	0.026	0.013	23.255	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.013	-0.010	23.623	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	109	ALA	0	0.014	0.005	24.839	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.812	-0.869	27.655	0.032	0.032	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.030	-0.009	24.093	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	112	GLY	0	-0.016	-0.002	26.047	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	113	CYS	0	-0.107	-0.048	24.530	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.061	0.037	27.135	0.001	0.001	0.000	0.000	0.000	0.000
110	A	115	ILE	0	-0.016	-0.006	26.615	0.003	0.003	0.000	0.000	0.000	0.000
111	A	116	VAL	0	0.016	0.008	23.894	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	117	CYS	0	-0.046	-0.014	22.637	0.000	0.000	0.000	0.000	0.000	0.000
113	A	118	THR	0	0.038	0.019	21.523	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	119	GLN	0	0.050	0.028	17.668	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.722	-0.851	20.031	-0.077	-0.077	0.000	0.000	0.000	0.000
116	A	121	ALA	0	-0.001	-0.009	21.888	0.008	0.008	0.000	0.000	0.000	0.000
117	A	122	TRP	0	-0.022	-0.014	22.450	0.013	0.013	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.003	0.002	23.453	0.016	0.016	0.000	0.000	0.000	0.000
119	A	124	MET	0	-0.017	0.015	25.033	0.005	0.005	0.000	0.000	0.000	0.000
120	A	125	PRO	0	0.043	0.033	22.152	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	126	PHE	0	-0.059	-0.035	20.751	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	127	ALA	0	-0.015	-0.015	22.639	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	128	PHE	0	-0.002	0.012	25.609	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	138	GLU	-1	-0.833	-0.919	33.943	0.012	0.012	0.000	0.000	0.000	0.000
125	A	139	PHE	0	-0.015	-0.020	28.274	0.003	0.003	0.000	0.000	0.000	0.000
126	A	140	ALA	0	-0.032	0.000	31.916	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	141	GLU	-1	-0.754	-0.844	32.663	0.010	0.010	0.000	0.000	0.000	0.000
128	A	142	GLU	-1	-0.749	-0.886	35.643	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.011	0.001	35.123	0.001	0.001	0.000	0.000	0.000	0.000
130	A	144	GLU	-1	-0.922	-0.952	35.641	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	145	ASN	0	-0.029	-0.055	38.328	0.003	0.003	0.000	0.000	0.000	0.000
132	A	146	GLY	0	0.027	0.041	36.304	0.003	0.003	0.000	0.000	0.000	0.000
133	A	147	PRO	0	0.018	-0.001	34.880	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	148	THR	0	-0.014	-0.041	29.476	0.004	0.004	0.000	0.000	0.000	0.000
135	A	149	THR	0	-0.022	-0.017	32.602	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	150	LYS	1	0.821	0.920	34.172	0.004	0.004	0.000	0.000	0.000	0.000
137	A	151	MET	0	-0.017	0.027	29.625	0.000	0.000	0.000	0.000	0.000	0.000
138	A	152	LEU	0	0.036	-0.011	28.200	0.001	0.001	0.000	0.000	0.000	0.000
139	A	153	ALA	0	-0.016	0.001	32.507	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	154	GLU	-1	-0.879	-0.941	35.359	0.019	0.019	0.000	0.000	0.000	0.000
141	A	155	LEU	0	-0.023	-0.011	29.726	0.000	0.000	0.000	0.000	0.000	0.000
142	A	156	ALA	0	-0.005	-0.002	32.841	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	LYS	1	0.923	0.954	33.707	0.003	0.003	0.000	0.000	0.000	0.000
144	A	158	ALA	0	-0.038	-0.016	35.147	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	159	TYR	0	-0.007	-0.017	30.323	0.004	0.004	0.000	0.000	0.000	0.000
146	A	160	ASN	0	-0.008	0.023	33.428	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	161	MET	0	-0.027	-0.001	28.269	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	162	VAL	0	-0.032	-0.019	30.427	0.003	0.003	0.000	0.000	0.000	0.000
149	A	163	ILE	0	-0.015	-0.002	27.880	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	164	ILE	0	-0.009	-0.007	26.459	0.000	0.000	0.000	0.000	0.000	0.000
151	A	165	HIS	0	0.036	0.012	26.024	0.000	0.000	0.000	0.000	0.000	0.000
152	A	166	SER	0	-0.034	-0.007	24.600	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	167	ILE	0	0.010	-0.002	26.282	0.007	0.007	0.000	0.000	0.000	0.000
154	A	168	LEU	0	0.032	0.016	28.640	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	169	GLU	-1	-0.782	-0.840	30.682	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	170	ARG	1	0.846	0.889	34.104	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	171	ASP	-1	-0.802	-0.882	37.499	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	172	MET	0	-0.023	-0.017	40.012	0.001	0.001	0.000	0.000	0.000	0.000
159	A	173	GLU	-1	-0.908	-0.931	43.189	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	174	HIS	0	-0.106	-0.064	42.268	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	175	GLY	0	0.015	0.007	43.071	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	176	GLU	-1	-0.932	-0.968	41.675	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	177	THR	0	-0.036	-0.018	38.924	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	178	ILE	0	-0.005	-0.002	33.352	0.000	0.000	0.000	0.000	0.000	0.000
165	A	179	TRP	0	-0.049	-0.025	33.391	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	180	ASN	0	-0.051	-0.035	25.621	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	THR	0	0.017	-0.028	29.609	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	182	ALA	0	-0.021	-0.007	27.546	0.000	0.000	0.000	0.000	0.000	0.000
169	A	183	VAL	0	-0.007	-0.007	29.338	0.000	0.000	0.000	0.000	0.000	0.000
170	A	184	VAL	0	0.001	0.004	30.416	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	185	ILE	0	0.017	0.004	32.346	0.003	0.003	0.000	0.000	0.000	0.000
172	A	186	SER	0	0.016	0.024	33.363	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	187	ASN	0	-0.008	-0.007	34.755	0.001	0.001	0.000	0.000	0.000	0.000
174	A	188	SER	0	0.013	-0.010	35.879	0.004	0.004	0.000	0.000	0.000	0.000
175	A	189	GLY	0	-0.001	-0.007	37.514	0.004	0.004	0.000	0.000	0.000	0.000
176	A	190	ARG	1	0.906	0.966	38.505	0.021	0.021	0.000	0.000	0.000	0.000
177	A	191	TYR	0	0.041	0.018	36.175	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	192	LEU	0	-0.040	-0.023	35.420	0.000	0.000	0.000	0.000	0.000	0.000
179	A	193	GLY	0	0.015	0.011	36.281	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	194	LYS	1	0.903	0.949	33.760	0.026	0.026	0.000	0.000	0.000	0.000
181	A	195	HIS	1	0.837	0.931	30.168	0.066	0.066	0.000	0.000	0.000	0.000
182	A	196	ARG	1	0.797	0.884	31.539	0.034	0.034	0.000	0.000	0.000	0.000
183	A	197	LYS	1	0.813	0.893	23.367	0.083	0.083	0.000	0.000	0.000	0.000
184	A	198	ASN	0	-0.002	-0.010	29.137	0.008	0.008	0.000	0.000	0.000	0.000
185	A	199	HIS	0	-0.033	-0.016	26.933	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	200	ILE	0	0.026	0.012	26.817	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	201	PRO	0	-0.054	-0.022	23.845	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	202	ARG	1	0.976	0.994	25.982	0.074	0.074	0.000	0.000	0.000	0.000
189	A	213	MET	0	0.023	0.012	32.427	0.002	0.002	0.000	0.000	0.000	0.000
190	A	214	GLU	-1	-0.882	-0.957	31.195	-0.069	-0.069	0.000	0.000	0.000	0.000
191	A	215	GLY	0	0.033	0.004	32.296	0.004	0.004	0.000	0.000	0.000	0.000
192	A	216	ASN	0	0.029	0.023	33.767	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	217	THR	0	-0.014	-0.014	35.148	0.001	0.001	0.000	0.000	0.000	0.000
194	A	218	GLY	0	0.027	0.018	35.933	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	219	HIS	0	-0.033	-0.022	31.015	0.000	0.000	0.000	0.000	0.000	0.000
196	A	220	PRO	0	0.002	0.022	33.069	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	221	VAL	0	-0.005	-0.013	32.505	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	222	PHE	0	-0.016	-0.009	32.023	0.005	0.005	0.000	0.000	0.000	0.000
199	A	223	GLU	-1	-0.799	-0.884	34.269	-0.059	-0.059	0.000	0.000	0.000	0.000
200	A	224	THR	0	-0.024	-0.027	33.275	0.004	0.004	0.000	0.000	0.000	0.000
201	A	225	GLU	-1	-0.868	-0.929	35.915	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	226	PHE	0	-0.004	-0.005	31.308	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	227	GLY	0	0.056	0.019	31.358	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	228	LYS	1	0.801	0.905	33.111	0.064	0.064	0.000	0.000	0.000	0.000
205	A	229	LEU	0	0.026	0.021	28.707	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	230	ALA	0	0.032	0.014	28.619	0.006	0.006	0.000	0.000	0.000	0.000
207	A	231	VAL	0	0.004	-0.003	25.509	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	232	ASN	0	-0.002	0.007	23.753	0.016	0.016	0.000	0.000	0.000	0.000
209	A	233	ILE	0	0.016	0.010	23.627	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	234	CYS	0	-0.027	-0.011	20.445	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	235	TYR	0	0.010	0.001	21.221	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	236	GLY	0	0.044	0.022	22.424	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	237	ARG	1	0.848	0.921	15.510	0.246	0.246	0.000	0.000	0.000	0.000
214	A	238	HIS	1	0.771	0.869	17.727	0.196	0.196	0.000	0.000	0.000	0.000
215	A	239	HIS	0	0.050	0.048	22.141	0.006	0.006	0.000	0.000	0.000	0.000
216	A	240	PRO	0	0.034	0.015	24.343	0.005	0.005	0.000	0.000	0.000	0.000
217	A	241	GLN	0	0.075	0.021	26.297	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	242	ASN	0	-0.023	-0.007	26.283	0.015	0.015	0.000	0.000	0.000	0.000
219	A	243	TRP	0	0.002	-0.012	20.444	0.007	0.007	0.000	0.000	0.000	0.000
220	A	244	MET	0	0.020	0.025	27.046	0.003	0.003	0.000	0.000	0.000	0.000
221	A	245	MET	0	-0.019	0.008	29.911	0.005	0.005	0.000	0.000	0.000	0.000
222	A	246	PHE	0	0.019	-0.001	28.322	0.005	0.005	0.000	0.000	0.000	0.000
223	A	247	GLY	0	0.022	0.016	30.418	0.002	0.002	0.000	0.000	0.000	0.000
224	A	248	LEU	0	-0.062	-0.035	31.111	0.004	0.004	0.000	0.000	0.000	0.000
225	A	249	ASN	0	-0.037	-0.022	34.427	0.006	0.006	0.000	0.000	0.000	0.000
226	A	250	GLY	0	0.000	0.006	34.301	0.004	0.004	0.000	0.000	0.000	0.000
227	A	251	ALA	0	-0.036	-0.012	29.700	0.002	0.002	0.000	0.000	0.000	0.000
228	A	252	GLU	-1	-0.828	-0.905	29.870	-0.081	-0.081	0.000	0.000	0.000	0.000
229	A	253	ILE	0	0.034	0.010	24.630	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	254	VAL	0	-0.026	-0.003	24.775	0.011	0.011	0.000	0.000	0.000	0.000
231	A	255	PHE	0	0.065	0.020	22.459	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	256	ASN	0	-0.051	-0.049	18.996	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	257	PRO	0	0.053	0.039	19.423	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	258	SER	0	-0.017	-0.034	17.126	0.000	0.000	0.000	0.000	0.000	0.000
235	A	259	ALA	0	0.034	0.016	17.141	0.011	0.011	0.000	0.000	0.000	0.000
236	A	260	THR	0	-0.014	0.006	14.414	0.013	0.013	0.000	0.000	0.000	0.000
237	A	261	ILE	0	0.042	0.022	12.794	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	262	GLY	0	0.016	0.000	11.757	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	263	ARG	1	0.983	0.963	9.608	0.131	0.131	0.000	0.000	0.000	0.000
240	A	264	LEU	0	0.041	0.027	10.670	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	265	SER	0	-0.004	0.008	12.651	0.018	0.018	0.000	0.000	0.000	0.000
242	A	266	GLU	-1	-0.815	-0.881	5.561	-1.171	-1.171	0.000	0.000	0.000	0.000
243	A	267	PRO	0	0.009	-0.002	9.342	-0.038	-0.038	0.000	0.000	0.000	0.000
244	A	268	LEU	0	0.030	0.018	10.237	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	269	TRP	0	-0.057	-0.004	9.966	0.065	0.065	0.000	0.000	0.000	0.000
246	A	270	SER	0	-0.029	-0.005	9.444	0.025	0.025	0.000	0.000	0.000	0.000
247	A	271	ILE	0	0.009	0.008	11.550	0.031	0.031	0.000	0.000	0.000	0.000
248	A	272	GLU	-1	-0.788	-0.891	15.006	-0.215	-0.215	0.000	0.000	0.000	0.000
249	A	273	ALA	0	0.024	0.004	16.483	0.027	0.027	0.000	0.000	0.000	0.000
250	A	274	ARG	1	0.820	0.897	14.308	0.397	0.397	0.000	0.000	0.000	0.000
251	A	275	ASN	0	-0.012	-0.014	17.538	0.031	0.031	0.000	0.000	0.000	0.000
252	A	276	ALA	0	0.022	0.012	20.407	0.018	0.018	0.000	0.000	0.000	0.000
253	A	277	ALA	0	0.013	0.024	20.931	0.018	0.018	0.000	0.000	0.000	0.000
254	A	278	ILE	0	0.046	0.029	19.949	0.017	0.017	0.000	0.000	0.000	0.000
255	A	279	ALA	0	-0.011	-0.007	23.810	0.015	0.015	0.000	0.000	0.000	0.000
256	A	280	ASN	0	-0.044	-0.022	25.719	0.022	0.022	0.000	0.000	0.000	0.000
257	A	281	SER	0	0.003	0.009	26.903	0.016	0.016	0.000	0.000	0.000	0.000
258	A	282	TYR	0	-0.049	-0.035	24.331	0.012	0.012	0.000	0.000	0.000	0.000
259	A	283	PHE	0	0.064	0.019	22.599	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	284	THR	0	-0.040	-0.017	19.970	0.018	0.018	0.000	0.000	0.000	0.000
261	A	285	VAL	0	0.018	0.007	19.314	-0.021	-0.021	0.000	0.000	0.000	0.000
262	A	286	PRO	0	-0.008	0.009	15.470	0.027	0.027	0.000	0.000	0.000	0.000
263	A	287	ILE	0	0.028	0.014	15.764	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	288	ASN	0	-0.037	-0.028	11.991	0.060	0.060	0.000	0.000	0.000	0.000
265	A	289	ARG	1	0.778	0.881	14.371	0.007	0.007	0.000	0.000	0.000	0.000
266	A	290	VAL	0	-0.013	0.000	10.565	-0.051	-0.051	0.000	0.000	0.000	0.000
267	A	291	GLY	0	0.044	0.042	11.630	0.049	0.049	0.000	0.000	0.000	0.000
268	A	292	THR	0	-0.047	-0.070	12.409	-0.067	-0.067	0.000	0.000	0.000	0.000
269	A	293	GLU	-1	-0.797	-0.880	14.233	0.071	0.071	0.000	0.000	0.000	0.000
270	A	294	GLN	0	-0.004	0.006	18.023	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	295	PHE	0	0.053	0.047	20.381	0.001	0.001	0.000	0.000	0.000	0.000
272	A	313	PRO	0	0.018	0.006	9.778	0.025	0.025	0.000	0.000	0.000	0.000
273	A	314	PHE	0	-0.057	-0.015	11.756	-0.094	-0.094	0.000	0.000	0.000	0.000
274	A	315	TYR	0	-0.003	-0.004	7.746	0.073	0.073	0.000	0.000	0.000	0.000
275	A	316	GLY	0	0.044	0.031	8.190	-0.159	-0.159	0.000	0.000	0.000	0.000
276	A	317	SER	0	-0.012	-0.021	7.279	-0.131	-0.131	0.000	0.000	0.000	0.000
277	A	318	SER	0	-0.004	0.004	9.109	-0.022	-0.022	0.000	0.000	0.000	0.000
278	A	319	TYR	0	-0.068	-0.060	12.308	-0.027	-0.027	0.000	0.000	0.000	0.000
279	A	320	VAL	0	0.005	0.013	14.273	0.040	0.040	0.000	0.000	0.000	0.000
280	A	321	ALA	0	0.021	0.006	16.678	-0.035	-0.035	0.000	0.000	0.000	0.000
281	A	322	ALA	0	0.032	0.019	18.527	0.028	0.028	0.000	0.000	0.000	0.000
282	A	323	PRO	0	-0.020	-0.002	21.852	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	324	ASP	-1	-0.798	-0.890	22.703	-0.189	-0.189	0.000	0.000	0.000	0.000
284	A	325	GLY	0	0.011	0.004	20.880	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	326	SER	0	-0.032	-0.020	18.609	-0.037	-0.037	0.000	0.000	0.000	0.000
286	A	327	ARG	1	0.776	0.860	10.294	0.582	0.582	0.000	0.000	0.000	0.000
287	A	328	THR	0	0.027	0.029	14.563	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	329	PRO	0	0.049	0.041	10.155	-0.059	-0.059	0.000	0.000	0.000	0.000
289	A	330	SER	0	-0.039	-0.022	8.207	0.053	0.053	0.000	0.000	0.000	0.000
290	A	331	LEU	0	-0.007	0.015	9.452	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	332	SER	0	0.005	-0.016	6.984	-0.234	-0.234	0.000	0.000	0.000	0.000
292	A	333	ARG	1	0.766	0.865	2.681	0.350	2.317	0.415	-0.716	-1.666	-0.003
293	A	334	ASP	-1	-0.871	-0.923	6.955	1.541	1.541	0.000	0.000	0.000	0.000
294	A	335	LYS	1	0.846	0.929	9.013	-0.262	-0.262	0.000	0.000	0.000	0.000
295	A	336	ASP	-1	-0.741	-0.863	11.817	0.067	0.067	0.000	0.000	0.000	0.000
296	A	337	GLY	0	-0.008	-0.009	14.369	0.030	0.030	0.000	0.000	0.000	0.000
297	A	338	LEU	0	-0.014	0.014	15.359	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	339	LEU	0	-0.026	-0.008	14.433	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	340	VAL	0	0.028	0.014	17.062	0.004	0.004	0.000	0.000	0.000	0.000
300	A	341	VAL	0	-0.043	-0.030	19.170	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	342	GLU	-1	-0.797	-0.880	21.190	-0.062	-0.062	0.000	0.000	0.000	0.000
302	A	343	LEU	0	-0.021	-0.003	23.586	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	344	ASP	-1	-0.731	-0.872	25.961	-0.067	-0.067	0.000	0.000	0.000	0.000
304	A	345	LEU	0	0.012	0.009	29.062	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	346	ASN	0	-0.053	-0.028	30.692	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	347	LEU	0	0.051	0.025	25.806	0.002	0.002	0.000	0.000	0.000	0.000
307	A	348	CYS	0	-0.024	0.007	28.661	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	349	ARG	1	0.772	0.904	30.344	0.073	0.073	0.000	0.000	0.000	0.000
309	A	350	GLN	0	0.024	-0.006	31.786	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	351	VAL	0	0.021	0.015	27.346	0.001	0.001	0.000	0.000	0.000	0.000
311	A	352	LYS	1	0.790	0.893	30.578	0.104	0.104	0.000	0.000	0.000	0.000
312	A	353	ASP	-1	-0.873	-0.956	32.908	-0.079	-0.079	0.000	0.000	0.000	0.000
313	A	354	PHE	0	-0.062	-0.018	30.073	0.003	0.003	0.000	0.000	0.000	0.000
314	A	355	TRP	0	0.011	-0.005	24.390	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	356	GLY	0	0.033	0.032	32.141	0.000	0.000	0.000	0.000	0.000	0.000
316	A	357	PHE	0	0.022	0.010	26.826	0.005	0.005	0.000	0.000	0.000	0.000
317	A	358	ARG	1	0.783	0.870	30.665	0.106	0.106	0.000	0.000	0.000	0.000
318	A	359	MET	0	-0.025	0.005	34.913	0.005	0.005	0.000	0.000	0.000	0.000
319	A	360	THR	0	-0.012	-0.021	34.765	0.002	0.002	0.000	0.000	0.000	0.000
320	A	361	GLN	0	0.023	0.001	31.207	0.005	0.005	0.000	0.000	0.000	0.000
321	A	362	ARG	1	0.928	0.968	35.375	0.083	0.083	0.000	0.000	0.000	0.000
322	A	363	VAL	0	0.066	0.025	36.142	0.002	0.002	0.000	0.000	0.000	0.000
323	A	364	PRO	0	0.022	0.010	38.622	0.000	0.000	0.000	0.000	0.000	0.000
324	A	365	LEU	0	0.021	0.024	39.761	0.002	0.002	0.000	0.000	0.000	0.000
325	A	366	TYR	0	0.019	0.017	35.642	0.001	0.001	0.000	0.000	0.000	0.000
326	A	367	ALA	0	0.014	0.018	38.445	0.000	0.000	0.000	0.000	0.000	0.000
327	A	368	GLU	-1	-0.754	-0.864	40.177	-0.053	-0.053	0.000	0.000	0.000	0.000
328	A	369	SER	0	-0.039	-0.037	38.880	0.001	0.001	0.000	0.000	0.000	0.000
329	A	370	PHE	0	-0.030	-0.028	33.688	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	371	LYS	1	0.859	0.946	38.639	0.053	0.053	0.000	0.000	0.000	0.000
331	A	372	LYS	1	0.771	0.864	42.096	0.054	0.054	0.000	0.000	0.000	0.000
332	A	373	ALA	0	-0.024	-0.015	37.826	0.001	0.001	0.000	0.000	0.000	0.000
333	A	374	SER	0	-0.058	-0.038	38.977	0.000	0.000	0.000	0.000	0.000	0.000
334	A	375	GLU	-1	-0.801	-0.887	40.719	-0.048	-0.048	0.000	0.000	0.000	0.000
335	A	376	HIS	0	0.009	-0.012	43.656	0.000	0.000	0.000	0.000	0.000	0.000
336	A	377	GLY	0	0.000	0.021	45.231	0.000	0.000	0.000	0.000	0.000	0.000
337	A	378	PHE	0	0.024	0.010	38.868	0.000	0.000	0.000	0.000	0.000	0.000
338	A	379	LYS	1	0.886	0.933	43.772	0.051	0.051	0.000	0.000	0.000	0.000
339	A	380	PRO	0	0.008	0.013	38.951	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	381	GLN	0	0.009	0.017	40.619	0.003	0.003	0.000	0.000	0.000	0.000
341	A	382	ILE	0	-0.050	-0.031	39.324	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	383	ILE	0	0.031	0.012	41.836	0.004	0.004	0.000	0.000	0.000	0.000
343	A	384	LYS	1	0.913	0.952	42.785	0.055	0.055	0.000	0.000	0.000	0.000
344	A	385	GLU	-1	-0.880	-0.922	45.222	-0.058	-0.058	0.000	0.000	0.000	0.000
345	A	386	THR	0	-0.055	-0.026	47.119	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LEU)