FMO DATABASE

FMODB ID: VK2G1

Calculation Name: 1VJ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VJ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VDQ1

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

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	341
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4987779.802082
FMO2-HF: Nuclear repulsion	4856205.218283
FMO2-HF: Total energy	-131574.583799
FMO2-MP2: Total energy	-131951.936288

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:-1:HIS)

Summations of interaction energy for fragment #1(A:-1:HIS)

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.
0.581	7.578	6.241	-4.057	-9.18	-0.007

Interaction energy analysis for fragmet #1(A:-1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.015

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	1	MET	0	-0.037	0.001	2.687	-4.833	-0.957	0.931	-1.695	-3.113	0.004
4	A	2	ILE	0	-0.003	-0.003	4.484	0.668	0.907	0.005	-0.060	-0.184	0.000
5	A	3	ILE	0	-0.044	-0.016	7.434	-0.199	-0.199	0.000	0.000	0.000	0.000
6	A	4	GLN	0	0.027	0.004	9.762	0.208	0.208	0.000	0.000	0.000	0.000
7	A	5	ARG	1	0.915	0.946	13.528	0.252	0.252	0.000	0.000	0.000	0.000
8	A	6	VAL	0	0.006	0.010	16.014	0.003	0.003	0.000	0.000	0.000	0.000
9	A	7	VAL	0	-0.026	-0.013	19.358	0.027	0.027	0.000	0.000	0.000	0.000
10	A	8	LEU	0	0.005	0.014	21.798	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	9	ASN	0	-0.041	-0.024	25.508	0.007	0.007	0.000	0.000	0.000	0.000
12	A	10	SER	0	0.023	-0.003	27.001	0.010	0.010	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.965	0.984	30.638	0.044	0.044	0.000	0.000	0.000	0.000
14	A	12	PRO	0	-0.008	0.018	33.102	0.002	0.002	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.069	0.038	35.851	0.004	0.004	0.000	0.000	0.000	0.000
16	A	14	LYS	1	0.971	0.971	38.485	0.030	0.030	0.000	0.000	0.000	0.000
17	A	15	ASN	0	-0.032	-0.021	39.989	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.013	0.030	39.317	0.000	0.000	0.000	0.000	0.000	0.000
19	A	17	ASN	0	-0.022	-0.025	38.231	0.001	0.001	0.000	0.000	0.000	0.000
20	A	18	PRO	0	-0.020	-0.017	32.720	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	19	VAL	0	0.007	0.013	32.676	0.000	0.000	0.000	0.000	0.000	0.000
22	A	20	ALA	0	0.031	0.018	28.713	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.833	-0.927	28.097	-0.154	-0.154	0.000	0.000	0.000	0.000
24	A	22	ASN	0	-0.064	-0.026	29.499	0.008	0.008	0.000	0.000	0.000	0.000
25	A	23	PHE	0	-0.042	-0.025	24.519	0.007	0.007	0.000	0.000	0.000	0.000
26	A	24	ARG	1	0.857	0.922	21.508	0.182	0.182	0.000	0.000	0.000	0.000
27	A	25	VAL	0	0.013	0.013	17.688	0.003	0.003	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.872	-0.924	17.736	-0.246	-0.246	0.000	0.000	0.000	0.000
29	A	27	GLU	-1	-0.864	-0.929	12.172	-0.859	-0.859	0.000	0.000	0.000	0.000
30	A	28	PHE	0	-0.076	-0.044	11.468	0.156	0.156	0.000	0.000	0.000	0.000
31	A	29	SER	0	0.011	0.013	7.841	-0.323	-0.323	0.000	0.000	0.000	0.000
32	A	30	LEU	0	0.001	-0.005	7.465	0.252	0.252	0.000	0.000	0.000	0.000
33	A	31	LEU	0	-0.046	-0.028	3.480	-0.254	0.057	0.005	-0.095	-0.220	0.000
34	A	32	ASP	-1	-0.833	-0.946	2.467	3.311	5.571	5.301	-2.174	-5.387	-0.011
35	A	33	ALA	0	-0.052	-0.006	4.296	-0.234	0.077	-0.001	-0.033	-0.276	0.000
36	A	34	LEU	0	-0.002	0.005	6.320	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	35	ASN	0	0.012	-0.002	9.651	0.031	0.031	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.931	-0.979	12.945	0.226	0.226	0.000	0.000	0.000	0.000
39	A	37	GLY	0	-0.012	-0.001	15.952	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	38	GLN	0	0.009	0.010	12.356	0.010	0.010	0.000	0.000	0.000	0.000
41	A	39	VAL	0	0.002	-0.003	12.905	0.031	0.031	0.000	0.000	0.000	0.000
42	A	40	GLN	0	0.050	0.003	5.812	0.415	0.415	0.000	0.000	0.000	0.000
43	A	41	VAL	0	-0.041	-0.021	10.286	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	42	ARG	1	0.810	0.881	10.230	0.523	0.523	0.000	0.000	0.000	0.000
45	A	43	THR	0	-0.036	-0.025	11.839	0.093	0.093	0.000	0.000	0.000	0.000
46	A	44	LEU	0	-0.033	-0.002	14.991	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	45	TYR	0	0.021	-0.008	17.728	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	46	LEU	0	0.049	0.031	18.573	0.013	0.013	0.000	0.000	0.000	0.000
49	A	47	SER	0	-0.014	-0.003	22.239	0.001	0.001	0.000	0.000	0.000	0.000
50	A	48	VAL	0	-0.006	0.000	25.681	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	49	ASP	-1	-0.845	-0.961	28.172	-0.103	-0.103	0.000	0.000	0.000	0.000
52	A	50	PRO	0	0.078	0.008	31.355	0.000	0.000	0.000	0.000	0.000	0.000
53	A	51	TYR	0	0.011	0.013	27.839	0.001	0.001	0.000	0.000	0.000	0.000
54	A	52	MET	0	0.002	0.031	26.258	0.002	0.002	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.835	0.908	31.167	0.069	0.069	0.000	0.000	0.000	0.000
56	A	54	CYS	0	-0.072	-0.028	33.809	0.002	0.002	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.953	0.975	27.364	0.068	0.068	0.000	0.000	0.000	0.000
58	A	56	MET	0	-0.015	0.013	29.806	0.000	0.000	0.000	0.000	0.000	0.000
59	A	57	ASN	0	-0.042	-0.021	31.795	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.957	-0.984	33.666	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	59	ASP	-1	-0.867	-0.935	34.539	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	60	THR	0	-0.105	-0.084	32.807	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	61	GLY	0	0.018	0.025	36.170	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	62	THR	0	-0.096	-0.061	36.465	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	63	ASP	-1	-0.845	-0.910	36.133	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	64	TYR	0	-0.068	-0.039	33.355	0.001	0.001	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.038	-0.022	31.335	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	66	ALA	0	0.071	0.070	28.701	0.003	0.003	0.000	0.000	0.000	0.000
69	A	67	PRO	0	0.025	0.017	29.852	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	68	TRP	0	-0.044	-0.028	24.980	0.001	0.001	0.000	0.000	0.000	0.000
71	A	69	GLN	0	-0.006	-0.016	25.399	0.004	0.004	0.000	0.000	0.000	0.000
72	A	70	LEU	0	0.003	-0.014	25.431	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.028	-0.018	23.151	0.010	0.010	0.000	0.000	0.000	0.000
74	A	72	GLN	0	0.015	0.032	19.504	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	73	VAL	0	-0.053	-0.035	16.971	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	74	ALA	0	0.019	0.023	19.915	0.027	0.027	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.843	-0.954	20.549	-0.099	-0.099	0.000	0.000	0.000	0.000
78	A	76	GLY	0	-0.001	-0.004	22.241	0.011	0.011	0.000	0.000	0.000	0.000
79	A	77	GLY	0	-0.023	0.009	22.726	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	78	GLY	0	0.015	0.004	20.616	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	79	ILE	0	-0.014	-0.010	20.221	0.023	0.023	0.000	0.000	0.000	0.000
82	A	80	GLY	0	0.042	0.012	16.170	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	81	ILE	0	-0.018	0.008	13.395	0.038	0.038	0.000	0.000	0.000	0.000
84	A	82	VAL	0	-0.005	0.000	13.352	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.809	-0.891	7.885	-0.842	-0.842	0.000	0.000	0.000	0.000
86	A	84	GLU	-1	-0.963	-0.985	7.085	1.583	1.583	0.000	0.000	0.000	0.000
87	A	85	SER	0	-0.023	-0.026	10.876	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.876	0.940	10.148	-0.436	-0.436	0.000	0.000	0.000	0.000
89	A	87	HIS	0	0.017	0.003	14.746	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	88	GLN	0	0.024	0.007	18.164	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.860	0.954	21.204	-0.040	-0.040	0.000	0.000	0.000	0.000
92	A	90	LEU	0	-0.046	-0.019	17.925	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	91	ALA	0	0.010	0.027	17.644	0.037	0.037	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.950	0.954	11.104	-0.236	-0.236	0.000	0.000	0.000	0.000
95	A	93	GLY	0	-0.001	-0.027	15.004	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	94	ASP	-1	-0.833	-0.899	16.747	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	95	PHE	0	-0.006	-0.011	17.495	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	96	VAL	0	0.005	-0.002	17.224	0.022	0.022	0.000	0.000	0.000	0.000
99	A	97	THR	0	-0.016	-0.008	19.959	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	98	SER	0	0.061	0.019	20.769	0.017	0.017	0.000	0.000	0.000	0.000
101	A	99	PHE	0	-0.019	-0.024	22.546	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	100	TYR	0	-0.015	0.002	22.404	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	101	TRP	0	0.002	0.004	15.131	0.029	0.029	0.000	0.000	0.000	0.000
104	A	102	PRO	0	0.023	0.015	15.494	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	103	TRP	0	0.016	-0.010	17.094	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	104	GLN	0	0.000	-0.029	11.981	0.013	0.013	0.000	0.000	0.000	0.000
107	A	105	THR	0	0.004	0.013	10.554	0.073	0.073	0.000	0.000	0.000	0.000
108	A	106	LYS	1	0.942	0.974	5.321	2.014	2.014	0.000	0.000	0.000	0.000
109	A	107	ALA	0	-0.006	0.009	10.176	0.020	0.020	0.000	0.000	0.000	0.000
110	A	108	ILE	0	0.020	0.034	7.293	0.013	0.013	0.000	0.000	0.000	0.000
111	A	109	LEU	0	-0.013	-0.007	11.645	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	110	ASP	-1	-0.828	-0.916	15.296	0.153	0.153	0.000	0.000	0.000	0.000
113	A	111	GLY	0	0.047	0.008	17.665	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	112	ASN	0	-0.113	-0.074	19.029	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	113	GLY	0	0.030	0.025	21.171	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	114	LEU	0	-0.060	-0.021	16.890	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	115	GLU	-1	-0.911	-0.942	21.495	0.006	0.006	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.915	0.955	22.216	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	117	VAL	0	-0.031	-0.010	22.837	0.001	0.001	0.000	0.000	0.000	0.000
120	A	118	ASP	-1	-0.821	-0.929	24.193	-0.067	-0.067	0.000	0.000	0.000	0.000
121	A	119	PRO	0	0.006	-0.012	23.576	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	120	GLN	0	0.027	0.024	26.422	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	121	LEU	0	-0.003	0.006	29.702	0.001	0.001	0.000	0.000	0.000	0.000
124	A	122	VAL	0	-0.016	0.012	27.380	0.002	0.002	0.000	0.000	0.000	0.000
125	A	123	ASP	-1	-0.854	-0.907	30.261	-0.096	-0.096	0.000	0.000	0.000	0.000
126	A	124	GLY	0	0.006	-0.003	26.258	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	125	HIS	1	0.818	0.903	25.845	0.128	0.128	0.000	0.000	0.000	0.000
128	A	126	LEU	0	0.036	0.002	21.082	0.009	0.009	0.000	0.000	0.000	0.000
129	A	127	SER	0	-0.003	-0.015	24.955	0.006	0.006	0.000	0.000	0.000	0.000
130	A	128	TYR	0	0.000	-0.005	25.896	0.009	0.009	0.000	0.000	0.000	0.000
131	A	129	PHE	0	0.018	0.011	25.272	0.009	0.009	0.000	0.000	0.000	0.000
132	A	130	LEU	0	-0.044	-0.015	23.338	0.008	0.008	0.000	0.000	0.000	0.000
133	A	131	GLY	0	-0.033	-0.038	27.645	0.003	0.003	0.000	0.000	0.000	0.000
134	A	132	ALA	0	0.017	0.003	31.305	0.007	0.007	0.000	0.000	0.000	0.000
135	A	133	ILE	0	0.021	0.024	30.824	0.006	0.006	0.000	0.000	0.000	0.000
136	A	134	GLY	0	0.105	0.047	30.157	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	135	MET	0	0.009	0.015	30.507	0.005	0.005	0.000	0.000	0.000	0.000
138	A	136	PRO	0	-0.056	-0.011	31.465	0.005	0.005	0.000	0.000	0.000	0.000
139	A	137	GLY	0	0.072	0.020	34.264	0.004	0.004	0.000	0.000	0.000	0.000
140	A	138	LEU	0	0.004	0.008	33.388	0.004	0.004	0.000	0.000	0.000	0.000
141	A	139	THR	0	-0.077	-0.049	35.837	0.006	0.006	0.000	0.000	0.000	0.000
142	A	140	SER	0	-0.034	-0.019	38.302	0.004	0.004	0.000	0.000	0.000	0.000
143	A	141	LEU	0	0.019	0.021	39.152	0.002	0.002	0.000	0.000	0.000	0.000
144	A	142	ILE	0	0.010	-0.005	38.339	0.003	0.003	0.000	0.000	0.000	0.000
145	A	143	GLY	0	0.028	0.018	42.009	0.003	0.003	0.000	0.000	0.000	0.000
146	A	144	VAL	0	-0.008	-0.018	43.926	0.002	0.002	0.000	0.000	0.000	0.000
147	A	145	GLN	0	-0.076	-0.042	42.885	0.000	0.000	0.000	0.000	0.000	0.000
148	A	146	GLU	-1	-0.879	-0.939	44.326	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	147	LYS	1	0.800	0.892	46.360	0.019	0.019	0.000	0.000	0.000	0.000
150	A	148	GLY	0	-0.022	-0.002	48.901	0.000	0.000	0.000	0.000	0.000	0.000
151	A	149	HIS	0	-0.048	-0.025	50.552	0.000	0.000	0.000	0.000	0.000	0.000
152	A	150	ILE	0	-0.004	0.004	49.983	0.000	0.000	0.000	0.000	0.000	0.000
153	A	151	SER	0	0.003	0.001	53.521	0.001	0.001	0.000	0.000	0.000	0.000
154	A	152	ALA	0	0.044	0.015	54.742	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	153	GLY	0	-0.025	-0.015	56.434	0.001	0.001	0.000	0.000	0.000	0.000
156	A	154	SER	0	-0.035	-0.023	58.893	0.001	0.001	0.000	0.000	0.000	0.000
157	A	155	ASN	0	-0.069	-0.028	59.433	0.000	0.000	0.000	0.000	0.000	0.000
158	A	156	GLN	0	0.084	0.067	55.999	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	157	THR	0	-0.016	-0.018	55.563	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	158	MET	0	-0.027	-0.002	48.281	0.000	0.000	0.000	0.000	0.000	0.000
161	A	159	VAL	0	0.011	0.003	51.338	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	160	VAL	0	-0.001	0.006	45.008	0.001	0.001	0.000	0.000	0.000	0.000
163	A	161	SER	0	0.052	0.032	47.553	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	162	GLY	0	0.017	0.002	43.608	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	163	ALA	0	-0.001	0.001	42.546	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	164	ALA	0	0.019	0.012	41.529	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	165	GLY	0	0.015	0.016	38.317	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	166	ALA	0	-0.013	-0.005	34.273	0.001	0.001	0.000	0.000	0.000	0.000
169	A	167	CYS	0	0.030	0.010	36.233	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	GLY	0	0.046	0.026	38.150	0.002	0.002	0.000	0.000	0.000	0.000
171	A	169	SER	0	-0.046	-0.033	38.590	0.001	0.001	0.000	0.000	0.000	0.000
172	A	170	LEU	0	0.009	0.001	36.282	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	171	ALA	0	0.030	0.013	40.852	0.002	0.002	0.000	0.000	0.000	0.000
174	A	172	GLY	0	0.031	0.041	44.239	0.003	0.003	0.000	0.000	0.000	0.000
175	A	173	GLN	0	0.055	0.029	40.762	0.001	0.001	0.000	0.000	0.000	0.000
176	A	174	ILE	0	0.030	0.012	39.738	0.003	0.003	0.000	0.000	0.000	0.000
177	A	175	GLY	0	0.029	0.006	44.282	0.003	0.003	0.000	0.000	0.000	0.000
178	A	176	HIS	1	0.812	0.912	47.693	0.046	0.046	0.000	0.000	0.000	0.000
179	A	177	LEU	0	-0.061	-0.020	43.650	0.002	0.002	0.000	0.000	0.000	0.000
180	A	178	LEU	0	-0.058	-0.026	44.609	0.002	0.002	0.000	0.000	0.000	0.000
181	A	179	GLY	0	0.003	0.010	48.407	0.002	0.002	0.000	0.000	0.000	0.000
182	A	180	CYS	0	-0.056	-0.014	51.084	0.002	0.002	0.000	0.000	0.000	0.000
183	A	181	SER	0	-0.024	-0.013	52.783	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	182	ARG	1	0.867	0.924	54.306	0.035	0.035	0.000	0.000	0.000	0.000
185	A	183	VAL	0	-0.014	-0.009	48.125	0.001	0.001	0.000	0.000	0.000	0.000
186	A	184	VAL	0	0.007	0.009	51.438	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	185	GLY	0	0.011	0.003	48.289	0.000	0.000	0.000	0.000	0.000	0.000
188	A	186	ILE	0	-0.027	-0.004	48.318	0.000	0.000	0.000	0.000	0.000	0.000
189	A	187	CYS	0	-0.010	0.000	46.555	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	188	GLY	0	-0.008	-0.003	46.227	0.002	0.002	0.000	0.000	0.000	0.000
191	A	189	THR	0	0.008	-0.008	45.443	0.000	0.000	0.000	0.000	0.000	0.000
192	A	190	GLN	0	0.142	0.066	48.118	0.002	0.002	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.874	-0.917	44.938	-0.073	-0.073	0.000	0.000	0.000	0.000
194	A	192	LYS	1	0.872	0.918	41.757	0.074	0.074	0.000	0.000	0.000	0.000
195	A	193	CYS	0	-0.070	-0.043	45.442	0.001	0.001	0.000	0.000	0.000	0.000
196	A	194	LEU	0	0.077	0.029	48.572	0.002	0.002	0.000	0.000	0.000	0.000
197	A	195	PHE	0	0.081	0.043	40.093	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	196	LEU	0	-0.044	-0.038	43.708	0.000	0.000	0.000	0.000	0.000	0.000
199	A	197	THR	0	-0.047	-0.012	45.921	0.002	0.002	0.000	0.000	0.000	0.000
200	A	198	SER	0	-0.049	-0.032	46.648	0.002	0.002	0.000	0.000	0.000	0.000
201	A	199	GLU	-1	-0.904	-0.939	42.795	-0.077	-0.077	0.000	0.000	0.000	0.000
202	A	200	LEU	0	-0.102	-0.047	40.436	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	201	GLY	0	0.019	0.013	44.307	0.002	0.002	0.000	0.000	0.000	0.000
204	A	202	PHE	0	-0.056	-0.035	44.255	0.003	0.003	0.000	0.000	0.000	0.000
205	A	203	ASP	-1	-0.812	-0.899	49.180	-0.042	-0.042	0.000	0.000	0.000	0.000
206	A	204	ALA	0	-0.024	-0.016	52.243	0.001	0.001	0.000	0.000	0.000	0.000
207	A	205	ALA	0	0.017	0.006	49.884	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	206	VAL	0	0.014	0.019	51.434	0.001	0.001	0.000	0.000	0.000	0.000
209	A	207	ASN	0	0.007	-0.028	50.909	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	208	TYR	0	-0.011	-0.026	46.074	0.001	0.001	0.000	0.000	0.000	0.000
211	A	209	LYS	1	0.884	0.941	45.964	0.060	0.060	0.000	0.000	0.000	0.000
212	A	210	THR	0	-0.008	-0.009	52.469	0.000	0.000	0.000	0.000	0.000	0.000
213	A	211	GLY	0	0.012	0.011	55.680	0.001	0.001	0.000	0.000	0.000	0.000
214	A	212	ASN	0	0.010	0.026	58.168	0.002	0.002	0.000	0.000	0.000	0.000
215	A	213	VAL	0	0.020	0.010	55.051	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	ALA	0	0.059	0.023	57.712	0.000	0.000	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.872	-0.945	60.246	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	216	GLN	0	0.020	0.005	55.484	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	217	LEU	0	-0.014	-0.005	55.112	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	218	ARG	1	0.958	0.976	58.046	0.028	0.028	0.000	0.000	0.000	0.000
221	A	219	GLU	-1	-0.960	-0.969	60.372	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	220	ALA	0	-0.035	-0.012	56.049	0.000	0.000	0.000	0.000	0.000	0.000
223	A	221	CYS	0	-0.067	-0.024	56.987	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	222	PRO	0	0.021	0.020	59.434	0.001	0.001	0.000	0.000	0.000	0.000
225	A	223	GLY	0	-0.004	0.000	61.809	0.001	0.001	0.000	0.000	0.000	0.000
226	A	224	GLY	0	0.022	0.030	61.423	0.001	0.001	0.000	0.000	0.000	0.000
227	A	225	VAL	0	-0.047	-0.037	55.372	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	226	ASP	-1	-0.740	-0.855	56.952	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	227	VAL	0	-0.015	-0.006	51.010	0.001	0.001	0.000	0.000	0.000	0.000
230	A	228	TYR	0	-0.023	-0.034	50.182	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	229	PHE	0	0.004	-0.017	45.942	0.001	0.001	0.000	0.000	0.000	0.000
232	A	230	ASP	-1	-0.771	-0.875	47.536	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	231	ASN	0	-0.044	-0.042	42.615	0.002	0.002	0.000	0.000	0.000	0.000
234	A	232	VAL	0	-0.057	-0.012	43.574	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	233	GLY	0	0.049	0.014	46.081	0.002	0.002	0.000	0.000	0.000	0.000
236	A	234	GLY	0	-0.034	-0.016	49.158	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	235	ASP	-1	-0.854	-0.943	51.776	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	236	ILE	0	-0.025	-0.009	50.187	0.001	0.001	0.000	0.000	0.000	0.000
239	A	237	SER	0	0.001	-0.025	50.599	0.000	0.000	0.000	0.000	0.000	0.000
240	A	238	ASN	0	0.037	0.018	53.322	0.002	0.002	0.000	0.000	0.000	0.000
241	A	239	THR	0	-0.042	-0.007	56.323	0.001	0.001	0.000	0.000	0.000	0.000
242	A	240	VAL	0	0.002	-0.003	53.057	0.001	0.001	0.000	0.000	0.000	0.000
243	A	241	ILE	0	0.020	-0.002	54.592	0.001	0.001	0.000	0.000	0.000	0.000
244	A	242	SER	0	-0.047	-0.020	57.988	0.002	0.002	0.000	0.000	0.000	0.000
245	A	243	GLN	0	-0.079	-0.051	59.417	0.001	0.001	0.000	0.000	0.000	0.000
246	A	244	MET	0	-0.078	-0.010	54.848	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	245	ASN	0	0.003	-0.017	59.997	0.001	0.001	0.000	0.000	0.000	0.000
248	A	246	GLU	-1	-0.921	-0.977	61.555	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	247	ASN	0	-0.044	-0.015	61.425	0.000	0.000	0.000	0.000	0.000	0.000
250	A	248	SER	0	0.037	0.038	57.700	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	249	HIS	1	0.863	0.919	53.452	0.021	0.021	0.000	0.000	0.000	0.000
252	A	250	ILE	0	-0.002	-0.006	51.115	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	251	ILE	0	-0.005	0.008	46.240	0.002	0.002	0.000	0.000	0.000	0.000
254	A	252	LEU	0	-0.019	-0.012	46.952	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	253	CYS	0	0.019	0.014	41.142	0.002	0.002	0.000	0.000	0.000	0.000
256	A	266	PRO	0	0.031	-0.012	49.330	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	267	PRO	0	-0.017	0.019	48.765	0.001	0.001	0.000	0.000	0.000	0.000
258	A	268	PRO	0	0.037	0.034	51.568	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	269	LEU	0	0.012	0.014	54.624	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	270	PRO	0	0.029	0.009	56.776	0.001	0.001	0.000	0.000	0.000	0.000
261	A	271	PRO	0	0.048	0.024	59.820	0.000	0.000	0.000	0.000	0.000	0.000
262	A	272	ALA	0	0.033	0.009	63.066	0.000	0.000	0.000	0.000	0.000	0.000
263	A	273	VAL	0	0.008	0.010	57.942	0.000	0.000	0.000	0.000	0.000	0.000
264	A	274	GLU	-1	-0.797	-0.898	58.980	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	275	ALA	0	-0.030	-0.013	61.117	0.001	0.001	0.000	0.000	0.000	0.000
266	A	276	ILE	0	0.040	0.022	62.102	0.000	0.000	0.000	0.000	0.000	0.000
267	A	277	ARG	1	0.797	0.876	57.215	0.015	0.015	0.000	0.000	0.000	0.000
268	A	278	LYS	1	0.871	0.930	61.120	0.012	0.012	0.000	0.000	0.000	0.000
269	A	279	GLU	-1	-0.941	-0.959	63.507	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	280	ARG	1	0.854	0.935	62.994	0.020	0.020	0.000	0.000	0.000	0.000
271	A	281	ASN	0	-0.040	-0.024	62.630	0.000	0.000	0.000	0.000	0.000	0.000
272	A	282	ILE	0	0.001	0.016	57.047	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	283	THR	0	0.049	0.035	54.457	0.001	0.001	0.000	0.000	0.000	0.000
274	A	284	ARG	1	0.878	0.907	52.193	0.019	0.019	0.000	0.000	0.000	0.000
275	A	285	GLU	-1	-0.901	-0.935	50.051	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	286	ARG	1	0.905	0.961	43.516	0.024	0.024	0.000	0.000	0.000	0.000
277	A	287	PHE	0	0.011	0.010	40.779	0.002	0.002	0.000	0.000	0.000	0.000
278	A	288	THR	0	0.006	-0.004	39.825	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	289	VAL	0	0.089	0.040	36.233	0.003	0.003	0.000	0.000	0.000	0.000
280	A	290	LEU	0	0.015	0.000	33.484	0.002	0.002	0.000	0.000	0.000	0.000
281	A	291	ASN	0	-0.075	-0.039	37.202	0.002	0.002	0.000	0.000	0.000	0.000
282	A	292	TYR	0	0.016	0.005	39.259	0.002	0.002	0.000	0.000	0.000	0.000
283	A	293	LYS	1	0.970	0.985	34.082	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	294	ASP	-1	-0.900	-0.943	36.648	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	295	LYS	1	0.910	0.956	39.085	0.013	0.013	0.000	0.000	0.000	0.000
286	A	296	PHE	0	-0.026	-0.016	33.210	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	297	GLU	-1	-0.853	-0.919	33.219	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	298	PRO	0	0.008	-0.004	35.362	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	299	GLY	0	0.034	0.020	38.084	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	300	ILE	0	-0.003	-0.014	31.652	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	301	LEU	0	0.006	0.005	34.710	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	302	GLN	0	-0.011	0.000	36.674	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	303	LEU	0	-0.029	-0.016	35.732	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	304	SER	0	-0.056	-0.044	33.909	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	305	GLN	0	0.037	0.011	35.749	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	306	TRP	0	0.024	0.015	39.061	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	307	PHE	0	-0.029	-0.013	33.157	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	308	LYS	1	0.832	0.910	33.271	0.071	0.071	0.000	0.000	0.000	0.000
299	A	309	GLU	-1	-0.944	-0.976	37.919	-0.048	-0.048	0.000	0.000	0.000	0.000
300	A	310	GLY	0	-0.073	-0.026	40.303	0.001	0.001	0.000	0.000	0.000	0.000
301	A	311	LYS	1	0.876	0.937	41.635	0.047	0.047	0.000	0.000	0.000	0.000
302	A	312	LEU	0	-0.009	0.005	37.425	0.002	0.002	0.000	0.000	0.000	0.000
303	A	313	LYS	1	0.938	0.962	38.823	0.072	0.072	0.000	0.000	0.000	0.000
304	A	314	VAL	0	0.020	0.008	33.443	0.003	0.003	0.000	0.000	0.000	0.000
305	A	315	LYS	1	0.935	0.986	35.977	0.101	0.101	0.000	0.000	0.000	0.000
306	A	316	GLU	-1	-0.807	-0.889	29.529	-0.146	-0.146	0.000	0.000	0.000	0.000
307	A	317	THR	0	-0.056	-0.030	31.483	0.001	0.001	0.000	0.000	0.000	0.000
308	A	318	VAL	0	0.016	0.003	25.864	0.000	0.000	0.000	0.000	0.000	0.000
309	A	319	ALA	0	0.012	0.020	26.289	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	320	LYS	1	0.870	0.930	18.857	0.402	0.402	0.000	0.000	0.000	0.000
311	A	321	GLY	0	0.064	0.047	19.876	0.001	0.001	0.000	0.000	0.000	0.000
312	A	322	LEU	0	0.007	-0.004	15.544	0.035	0.035	0.000	0.000	0.000	0.000
313	A	323	GLU	-1	-0.864	-0.946	19.406	-0.404	-0.404	0.000	0.000	0.000	0.000
314	A	324	ASN	0	-0.070	-0.045	21.415	0.047	0.047	0.000	0.000	0.000	0.000
315	A	325	MET	0	-0.018	0.011	21.273	0.021	0.021	0.000	0.000	0.000	0.000
316	A	326	GLY	0	0.016	0.017	24.239	0.022	0.022	0.000	0.000	0.000	0.000
317	A	327	VAL	0	0.060	0.020	27.062	0.018	0.018	0.000	0.000	0.000	0.000
318	A	328	ALA	0	0.004	-0.003	26.967	0.015	0.015	0.000	0.000	0.000	0.000
319	A	329	PHE	0	0.006	-0.002	27.926	0.018	0.018	0.000	0.000	0.000	0.000
320	A	330	GLN	0	0.035	0.012	29.778	0.006	0.006	0.000	0.000	0.000	0.000
321	A	331	SER	0	0.013	0.005	32.160	0.013	0.013	0.000	0.000	0.000	0.000
322	A	332	MET	0	-0.051	-0.001	31.161	0.013	0.013	0.000	0.000	0.000	0.000
323	A	333	MET	0	-0.019	-0.020	33.480	0.011	0.011	0.000	0.000	0.000	0.000
324	A	334	THR	0	-0.067	-0.027	35.822	0.007	0.007	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.030	-0.011	37.634	0.005	0.005	0.000	0.000	0.000	0.000
326	A	336	GLY	0	-0.012	0.004	38.779	0.005	0.005	0.000	0.000	0.000	0.000
327	A	337	ASN	0	-0.055	-0.045	34.174	0.006	0.006	0.000	0.000	0.000	0.000
328	A	338	VAL	0	-0.007	-0.001	37.853	0.004	0.004	0.000	0.000	0.000	0.000
329	A	339	GLY	0	0.005	0.012	36.203	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	340	LYS	1	0.788	0.910	28.867	0.119	0.119	0.000	0.000	0.000	0.000
331	A	341	GLN	0	0.007	0.017	30.428	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	342	ILE	0	-0.013	0.002	24.979	0.003	0.003	0.000	0.000	0.000	0.000
333	A	343	VAL	0	0.015	0.005	22.040	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	344	CYS	0	-0.011	0.000	21.274	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	345	ILE	0	-0.026	-0.024	15.441	-0.017	-0.017	0.000	0.000	0.000	0.000
336	A	346	SER	0	-0.024	-0.023	14.486	-0.057	-0.057	0.000	0.000	0.000	0.000
337	A	347	GLU	-1	-0.817	-0.907	17.173	-0.349	-0.349	0.000	0.000	0.000	0.000
338	A	348	ASP	-1	-0.829	-0.869	13.322	-0.600	-0.600	0.000	0.000	0.000	0.000
339	A	349	SER	0	-0.036	-0.013	15.371	-0.020	-0.020	0.000	0.000	0.000	0.000
340	A	350	SER	0	-0.034	-0.034	14.048	0.037	0.037	0.000	0.000	0.000	0.000
341	A	351	LEU	0	0.020	0.029	12.630	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:HIS)