FMO DATABASE

FMODB ID: N1YVQ

Calculation Name: 3MSV-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3MSV

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9USJ7

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	352
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5543620.756758
FMO2-HF: Nuclear repulsion	5404325.245681
FMO2-HF: Total energy	-139295.511077
FMO2-MP2: Total energy	-139707.92079

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:13:ALA)

Summations of interaction energy for fragment #1(A:13:ALA)

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.
-7.518	-3.684	1.919	-2.198	-3.554	0.007

Interaction energy analysis for fragmet #1(A:13:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.005

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	15	LEU	0	0.007	0.001	3.116	-0.792	0.981	0.036	-0.759	-1.050	0.000
4	A	16	LYS	1	0.948	0.971	2.227	-5.293	-3.575	1.883	-1.352	-2.248	0.007
5	A	17	LYS	1	0.904	0.954	4.150	0.562	0.905	0.000	-0.087	-0.256	0.000
6	A	18	GLN	0	0.022	0.022	5.942	0.264	0.264	0.000	0.000	0.000	0.000
7	A	19	GLN	0	-0.047	-0.035	7.102	0.440	0.440	0.000	0.000	0.000	0.000
8	A	20	GLN	0	0.012	0.004	7.638	0.166	0.166	0.000	0.000	0.000	0.000
9	A	21	LEU	0	0.058	0.035	9.262	0.010	0.010	0.000	0.000	0.000	0.000
10	A	22	GLU	-1	-0.803	-0.905	11.392	0.017	0.017	0.000	0.000	0.000	0.000
11	A	23	LYS	1	0.847	0.922	11.001	-0.382	-0.382	0.000	0.000	0.000	0.000
12	A	24	GLN	0	0.023	0.014	12.322	0.033	0.033	0.000	0.000	0.000	0.000
13	A	25	LYS	1	0.799	0.897	15.124	0.056	0.056	0.000	0.000	0.000	0.000
14	A	26	GLN	0	-0.046	-0.025	16.424	0.020	0.020	0.000	0.000	0.000	0.000
15	A	27	GLU	-1	-0.826	-0.895	17.583	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	28	ALA	0	0.004	-0.002	19.142	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	29	SER	0	-0.003	-0.032	21.058	0.000	0.000	0.000	0.000	0.000	0.000
18	A	30	TYR	0	-0.140	-0.057	22.527	0.010	0.010	0.000	0.000	0.000	0.000
19	A	31	GLU	-1	-0.803	-0.905	23.115	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	32	LEU	0	-0.066	-0.008	24.427	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	33	SER	0	-0.058	-0.022	27.077	0.002	0.002	0.000	0.000	0.000	0.000
22	A	62	GLU	-1	-0.985	-1.008	43.505	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	63	GLU	-1	-0.928	-0.945	35.656	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	64	ASP	-1	-0.839	-0.909	39.159	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	65	ASN	0	-0.017	-0.019	40.583	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	66	ILE	0	-0.013	-0.010	36.774	0.000	0.000	0.000	0.000	0.000	0.000
27	A	67	SER	0	-0.021	-0.029	37.262	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	68	GLN	0	-0.024	-0.022	38.242	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	69	LEU	0	-0.039	-0.011	39.899	0.000	0.000	0.000	0.000	0.000	0.000
30	A	70	TRP	0	-0.025	-0.017	33.123	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	71	GLY	0	0.085	0.053	37.873	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	72	LEU	0	-0.073	-0.034	40.120	0.001	0.001	0.000	0.000	0.000	0.000
33	A	73	TYR	0	0.032	0.014	35.446	0.002	0.002	0.000	0.000	0.000	0.000
34	A	74	GLU	-1	-0.875	-0.937	35.251	-0.077	-0.077	0.000	0.000	0.000	0.000
35	A	75	MET	0	0.009	0.008	38.753	0.001	0.001	0.000	0.000	0.000	0.000
36	A	76	SER	0	-0.113	-0.068	40.983	0.002	0.002	0.000	0.000	0.000	0.000
37	A	77	ARG	1	0.775	0.867	36.766	0.072	0.072	0.000	0.000	0.000	0.000
38	A	78	GLU	-1	-0.863	-0.928	40.171	-0.064	-0.064	0.000	0.000	0.000	0.000
39	A	79	LYS	1	0.792	0.881	41.695	0.046	0.046	0.000	0.000	0.000	0.000
40	A	80	LEU	0	-0.024	-0.009	40.157	0.002	0.002	0.000	0.000	0.000	0.000
41	A	81	GLU	-1	-0.842	-0.898	38.164	-0.079	-0.079	0.000	0.000	0.000	0.000
42	A	82	ASN	0	-0.119	-0.073	42.038	0.002	0.002	0.000	0.000	0.000	0.000
43	A	83	ASP	-1	-0.902	-0.945	45.208	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	84	ASP	-1	-0.835	-0.895	47.006	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	85	ILE	0	0.058	0.013	46.400	0.000	0.000	0.000	0.000	0.000	0.000
46	A	86	ASP	-1	-0.748	-0.869	47.843	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	87	ALA	0	-0.053	-0.018	49.568	0.001	0.001	0.000	0.000	0.000	0.000
48	A	88	SER	0	-0.020	-0.028	43.700	0.000	0.000	0.000	0.000	0.000	0.000
49	A	89	VAL	0	0.052	0.016	46.033	0.000	0.000	0.000	0.000	0.000	0.000
50	A	90	SER	0	-0.052	-0.028	47.716	0.002	0.002	0.000	0.000	0.000	0.000
51	A	91	LEU	0	-0.006	0.022	45.141	0.002	0.002	0.000	0.000	0.000	0.000
52	A	92	VAL	0	0.033	0.041	42.564	0.000	0.000	0.000	0.000	0.000	0.000
53	A	93	PHE	0	0.008	-0.012	44.821	0.001	0.001	0.000	0.000	0.000	0.000
54	A	94	GLY	0	-0.039	-0.016	47.799	0.002	0.002	0.000	0.000	0.000	0.000
55	A	95	THR	0	-0.004	-0.019	41.109	0.000	0.000	0.000	0.000	0.000	0.000
56	A	96	ILE	0	0.011	0.009	43.992	0.000	0.000	0.000	0.000	0.000	0.000
57	A	97	HIS	0	-0.030	-0.019	45.481	0.002	0.002	0.000	0.000	0.000	0.000
58	A	98	GLU	-1	-0.811	-0.893	45.092	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	99	ALA	0	0.031	0.022	42.586	0.001	0.001	0.000	0.000	0.000	0.000
60	A	100	ASP	-1	-0.838	-0.913	44.258	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	101	ARG	1	0.729	0.843	46.985	0.032	0.032	0.000	0.000	0.000	0.000
62	A	102	ILE	0	0.016	0.005	42.678	0.002	0.002	0.000	0.000	0.000	0.000
63	A	103	LEU	0	-0.011	0.016	42.069	0.002	0.002	0.000	0.000	0.000	0.000
64	A	104	ARG	1	0.861	0.941	45.566	0.026	0.026	0.000	0.000	0.000	0.000
65	A	105	ASN	0	-0.046	-0.023	48.168	0.003	0.003	0.000	0.000	0.000	0.000
66	A	106	THR	0	-0.029	-0.018	42.661	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	107	GLU	-1	-0.997	-0.993	46.122	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	108	ASP	-1	-0.804	-0.886	41.859	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	109	ILE	0	-0.006	-0.007	41.941	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	110	SER	0	-0.079	-0.047	38.379	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	111	THR	0	-0.057	-0.047	37.190	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	112	LEU	0	-0.001	0.007	37.208	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	113	PRO	0	0.050	0.021	33.624	0.000	0.000	0.000	0.000	0.000	0.000
74	A	114	LYS	1	0.848	0.916	27.874	0.052	0.052	0.000	0.000	0.000	0.000
75	A	115	ASP	-1	-0.786	-0.896	30.590	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	116	PHE	0	-0.011	-0.001	33.212	0.000	0.000	0.000	0.000	0.000	0.000
77	A	117	HIS	0	-0.006	-0.003	34.702	0.001	0.001	0.000	0.000	0.000	0.000
78	A	118	ALA	0	0.023	0.027	32.227	0.000	0.000	0.000	0.000	0.000	0.000
79	A	119	ALA	0	0.020	0.039	34.074	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	120	TYR	0	-0.045	-0.063	36.969	0.001	0.001	0.000	0.000	0.000	0.000
81	A	121	SER	0	-0.049	-0.038	35.399	0.000	0.000	0.000	0.000	0.000	0.000
82	A	122	SER	0	0.018	-0.010	34.735	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	123	ALA	0	-0.007	-0.005	36.827	0.000	0.000	0.000	0.000	0.000	0.000
84	A	124	LEU	0	-0.021	-0.019	40.130	0.002	0.002	0.000	0.000	0.000	0.000
85	A	125	LEU	0	0.034	0.013	34.760	0.001	0.001	0.000	0.000	0.000	0.000
86	A	126	ALA	0	-0.003	0.027	39.101	0.000	0.000	0.000	0.000	0.000	0.000
87	A	127	VAL	0	-0.031	-0.014	40.940	0.002	0.002	0.000	0.000	0.000	0.000
88	A	128	SER	0	-0.089	-0.058	40.468	0.001	0.001	0.000	0.000	0.000	0.000
89	A	129	GLU	-1	-0.724	-0.839	38.083	-0.067	-0.067	0.000	0.000	0.000	0.000
90	A	130	LEU	0	0.024	0.020	41.443	0.000	0.000	0.000	0.000	0.000	0.000
91	A	131	PHE	0	0.029	0.018	44.924	0.003	0.003	0.000	0.000	0.000	0.000
92	A	132	GLU	-1	-0.880	-0.943	46.989	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	133	ILE	0	-0.053	-0.034	48.895	0.002	0.002	0.000	0.000	0.000	0.000
94	A	134	ALA	0	0.015	0.003	47.774	0.002	0.002	0.000	0.000	0.000	0.000
95	A	135	GLN	0	-0.042	-0.016	49.859	0.003	0.003	0.000	0.000	0.000	0.000
96	A	136	LYS	1	0.760	0.877	52.045	0.034	0.034	0.000	0.000	0.000	0.000
97	A	137	ARG	1	0.741	0.851	52.058	0.036	0.036	0.000	0.000	0.000	0.000
98	A	138	LEU	0	-0.029	0.001	49.391	0.000	0.000	0.000	0.000	0.000	0.000
99	A	139	LYS	1	0.913	0.961	54.124	0.021	0.021	0.000	0.000	0.000	0.000
100	A	140	GLU	-1	-0.821	-0.915	54.493	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	141	THR	0	-0.105	-0.050	54.136	0.000	0.000	0.000	0.000	0.000	0.000
102	A	142	ASN	0	0.000	-0.006	50.148	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	143	THR	0	0.033	0.012	47.242	0.000	0.000	0.000	0.000	0.000	0.000
104	A	144	GLU	-1	-0.756	-0.859	42.331	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	145	GLU	-1	-0.757	-0.857	41.411	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	146	SER	0	-0.030	-0.007	42.269	0.000	0.000	0.000	0.000	0.000	0.000
107	A	147	TYR	0	-0.054	-0.044	43.065	0.001	0.001	0.000	0.000	0.000	0.000
108	A	148	ILE	0	0.024	0.026	37.241	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	149	ASP	-1	-0.811	-0.900	38.304	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	150	ALA	0	-0.027	-0.006	39.463	0.000	0.000	0.000	0.000	0.000	0.000
111	A	151	ALA	0	0.001	0.006	37.104	0.000	0.000	0.000	0.000	0.000	0.000
112	A	152	ILE	0	-0.004	0.020	34.356	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	153	GLU	-1	-0.858	-0.935	35.437	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	154	ARG	1	0.820	0.928	37.543	0.036	0.036	0.000	0.000	0.000	0.000
115	A	155	ALA	0	0.051	0.011	32.536	0.000	0.000	0.000	0.000	0.000	0.000
116	A	156	GLN	0	-0.017	-0.005	32.696	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	157	LEU	0	-0.053	-0.029	33.925	0.002	0.002	0.000	0.000	0.000	0.000
118	A	158	GLY	0	0.014	0.017	33.544	0.001	0.001	0.000	0.000	0.000	0.000
119	A	159	LEU	0	-0.035	-0.024	27.895	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	160	ASP	-1	-0.927	-0.957	30.174	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	161	ALA	0	-0.032	0.011	32.754	0.002	0.002	0.000	0.000	0.000	0.000
122	A	162	PRO	0	0.004	0.011	31.100	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	163	GLY	0	0.010	0.000	29.947	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	164	ASN	0	-0.037	-0.032	24.454	0.000	0.000	0.000	0.000	0.000	0.000
125	A	165	GLU	-1	-0.824	-0.933	23.331	-0.078	-0.078	0.000	0.000	0.000	0.000
126	A	166	SER	0	-0.013	0.012	23.646	0.000	0.000	0.000	0.000	0.000	0.000
127	A	167	ARG	1	0.862	0.891	25.471	0.095	0.095	0.000	0.000	0.000	0.000
128	A	168	LEU	0	-0.015	-0.003	28.894	0.003	0.003	0.000	0.000	0.000	0.000
129	A	169	PHE	0	0.013	-0.015	21.815	0.002	0.002	0.000	0.000	0.000	0.000
130	A	170	LEU	0	0.007	0.014	26.836	0.000	0.000	0.000	0.000	0.000	0.000
131	A	171	ALA	0	-0.011	-0.001	28.033	0.003	0.003	0.000	0.000	0.000	0.000
132	A	172	LEU	0	-0.013	-0.004	28.144	0.004	0.004	0.000	0.000	0.000	0.000
133	A	173	ALA	0	-0.011	-0.004	26.333	0.004	0.004	0.000	0.000	0.000	0.000
134	A	174	ARG	1	0.862	0.932	28.366	0.084	0.084	0.000	0.000	0.000	0.000
135	A	175	ALA	0	0.025	0.011	31.407	0.004	0.004	0.000	0.000	0.000	0.000
136	A	176	TYR	0	-0.043	-0.056	28.911	0.004	0.004	0.000	0.000	0.000	0.000
137	A	177	LEU	0	0.017	0.010	27.635	0.003	0.003	0.000	0.000	0.000	0.000
138	A	178	GLU	-1	-0.778	-0.890	31.917	-0.062	-0.062	0.000	0.000	0.000	0.000
139	A	179	LYS	1	0.745	0.856	34.842	0.037	0.037	0.000	0.000	0.000	0.000
140	A	180	VAL	0	-0.006	-0.005	31.145	0.004	0.004	0.000	0.000	0.000	0.000
141	A	181	ARG	1	0.776	0.863	34.608	0.055	0.055	0.000	0.000	0.000	0.000
142	A	182	VAL	0	0.008	0.002	36.946	0.003	0.003	0.000	0.000	0.000	0.000
143	A	183	LEU	0	-0.020	-0.010	36.540	0.003	0.003	0.000	0.000	0.000	0.000
144	A	184	VAL	0	-0.007	0.001	35.941	0.003	0.003	0.000	0.000	0.000	0.000
145	A	185	TRP	0	0.026	0.014	39.003	0.003	0.003	0.000	0.000	0.000	0.000
146	A	186	ARG	1	0.758	0.813	42.295	0.028	0.028	0.000	0.000	0.000	0.000
147	A	187	HIS	1	0.776	0.870	41.111	0.028	0.028	0.000	0.000	0.000	0.000
148	A	188	ASP	-1	-0.883	-0.916	42.019	-0.031	-0.031	0.000	0.000	0.000	0.000
149	A	189	ASN	0	-0.092	-0.050	44.925	0.001	0.001	0.000	0.000	0.000	0.000
150	A	190	GLU	-1	-0.810	-0.861	46.835	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	191	GLU	-1	-0.915	-0.962	47.882	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	192	SER	0	-0.086	-0.051	48.730	0.001	0.001	0.000	0.000	0.000	0.000
153	A	193	LEU	0	-0.008	-0.008	42.877	0.001	0.001	0.000	0.000	0.000	0.000
154	A	194	ALA	0	0.060	0.050	44.272	0.000	0.000	0.000	0.000	0.000	0.000
155	A	195	ASN	0	-0.068	-0.037	44.890	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	196	ILE	0	-0.035	-0.006	40.202	0.002	0.002	0.000	0.000	0.000	0.000
157	A	197	PRO	0	0.001	-0.008	37.721	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	198	VAL	0	0.075	0.038	35.893	0.001	0.001	0.000	0.000	0.000	0.000
159	A	199	THR	0	0.075	0.035	32.474	0.000	0.000	0.000	0.000	0.000	0.000
160	A	200	GLN	0	-0.073	-0.033	33.639	0.002	0.002	0.000	0.000	0.000	0.000
161	A	201	LEU	0	-0.019	-0.010	35.904	0.001	0.001	0.000	0.000	0.000	0.000
162	A	202	VAL	0	0.002	0.014	32.574	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	203	ASN	0	0.081	0.045	29.774	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	204	PRO	0	-0.027	-0.007	29.408	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	205	TYR	0	0.032	0.014	30.429	0.001	0.001	0.000	0.000	0.000	0.000
166	A	206	ILE	0	0.045	0.032	26.424	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	207	GLU	-1	-0.821	-0.889	24.843	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	208	LYS	1	0.829	0.896	24.803	0.023	0.023	0.000	0.000	0.000	0.000
169	A	209	ALA	0	0.042	0.028	26.592	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	210	ILE	0	0.025	0.007	20.651	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	211	GLN	0	-0.080	-0.031	21.292	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	212	TYR	0	-0.003	-0.010	21.590	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	213	LEU	0	0.038	0.016	22.068	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	214	ARG	1	0.837	0.900	15.329	0.146	0.146	0.000	0.000	0.000	0.000
175	A	215	PRO	0	-0.019	-0.010	16.907	-0.051	-0.051	0.000	0.000	0.000	0.000
176	A	216	LEU	0	0.023	0.029	18.038	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	217	ALA	0	0.032	0.025	17.184	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	218	GLN	0	-0.091	-0.040	12.316	-0.142	-0.142	0.000	0.000	0.000	0.000
179	A	219	ASP	-1	-0.794	-0.906	11.041	-0.844	-0.844	0.000	0.000	0.000	0.000
180	A	220	SER	0	-0.072	-0.035	12.971	0.017	0.017	0.000	0.000	0.000	0.000
181	A	221	THR	0	-0.070	-0.028	14.557	0.053	0.053	0.000	0.000	0.000	0.000
182	A	222	GLU	-1	-0.934	-0.957	18.212	-0.186	-0.186	0.000	0.000	0.000	0.000
183	A	223	TYR	0	-0.015	-0.012	20.156	0.008	0.008	0.000	0.000	0.000	0.000
184	A	224	PHE	0	-0.008	-0.007	22.973	0.009	0.009	0.000	0.000	0.000	0.000
185	A	225	ASP	-1	-0.751	-0.848	26.413	-0.106	-0.106	0.000	0.000	0.000	0.000
186	A	226	ALA	0	0.013	-0.007	29.967	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	227	LEU	0	-0.055	-0.001	24.220	0.003	0.003	0.000	0.000	0.000	0.000
188	A	228	THR	0	0.058	0.020	27.576	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	229	PRO	0	0.046	0.019	29.433	0.000	0.000	0.000	0.000	0.000	0.000
190	A	230	ASP	-1	-0.782	-0.865	30.507	-0.078	-0.078	0.000	0.000	0.000	0.000
191	A	231	SER	0	-0.063	-0.042	29.680	0.002	0.002	0.000	0.000	0.000	0.000
192	A	232	LEU	0	0.040	0.017	25.395	0.004	0.004	0.000	0.000	0.000	0.000
193	A	233	ARG	1	0.831	0.913	29.226	0.075	0.075	0.000	0.000	0.000	0.000
194	A	234	PRO	0	0.031	0.001	30.989	0.001	0.001	0.000	0.000	0.000	0.000
195	A	235	LEU	0	-0.003	-0.009	24.701	0.002	0.002	0.000	0.000	0.000	0.000
196	A	236	TYR	0	0.025	0.027	28.458	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	237	ILE	0	-0.033	0.010	30.808	0.004	0.004	0.000	0.000	0.000	0.000
198	A	238	LEU	0	-0.025	-0.006	24.430	0.004	0.004	0.000	0.000	0.000	0.000
199	A	239	SER	0	0.013	-0.022	26.444	0.002	0.002	0.000	0.000	0.000	0.000
200	A	240	SER	0	-0.021	-0.020	28.010	0.005	0.005	0.000	0.000	0.000	0.000
201	A	241	TYR	0	-0.013	-0.028	29.202	0.007	0.007	0.000	0.000	0.000	0.000
202	A	242	LEU	0	-0.029	-0.041	23.618	0.004	0.004	0.000	0.000	0.000	0.000
203	A	243	PHE	0	0.016	0.022	27.977	0.001	0.001	0.000	0.000	0.000	0.000
204	A	244	GLN	0	-0.052	-0.023	30.018	0.004	0.004	0.000	0.000	0.000	0.000
205	A	245	PHE	0	0.004	-0.005	31.219	0.007	0.007	0.000	0.000	0.000	0.000
206	A	246	GLY	0	0.044	0.027	28.111	0.002	0.002	0.000	0.000	0.000	0.000
207	A	247	ASP	-1	-0.926	-0.963	28.383	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	248	GLN	0	-0.132	-0.073	29.929	0.004	0.004	0.000	0.000	0.000	0.000
209	A	249	PHE	0	-0.046	-0.017	24.854	0.002	0.002	0.000	0.000	0.000	0.000
210	A	250	SER	0	-0.031	-0.041	20.430	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	251	GLU	-1	-0.739	-0.836	20.204	-0.103	-0.103	0.000	0.000	0.000	0.000
212	A	252	ALA	0	-0.039	-0.017	16.588	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	253	PHE	0	0.014	0.002	17.755	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	254	LEU	0	0.046	0.025	20.025	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	255	LEU	0	0.019	0.014	16.948	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	256	ASP	-1	-0.813	-0.866	15.291	-0.245	-0.245	0.000	0.000	0.000	0.000
217	A	257	VAL	0	0.035	0.029	16.901	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	258	CYS	0	0.050	0.031	20.081	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	259	SER	0	-0.086	-0.033	15.664	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	260	ILE	0	-0.032	-0.028	16.880	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	261	ILE	0	0.008	0.003	18.554	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	262	THR	0	-0.001	-0.012	19.311	0.008	0.008	0.000	0.000	0.000	0.000
223	A	263	ALA	0	-0.035	-0.020	16.781	0.000	0.000	0.000	0.000	0.000	0.000
224	A	264	LEU	0	-0.027	-0.012	18.813	0.003	0.003	0.000	0.000	0.000	0.000
225	A	265	TRP	0	0.061	0.031	21.810	0.010	0.010	0.000	0.000	0.000	0.000
226	A	266	LEU	0	0.008	0.012	19.511	0.007	0.007	0.000	0.000	0.000	0.000
227	A	267	LYS	1	0.777	0.878	17.687	0.312	0.312	0.000	0.000	0.000	0.000
228	A	268	SER	0	-0.023	-0.028	21.921	0.014	0.014	0.000	0.000	0.000	0.000
229	A	269	VAL	0	-0.046	-0.025	24.862	0.015	0.015	0.000	0.000	0.000	0.000
230	A	270	VAL	0	-0.034	-0.009	20.122	0.000	0.000	0.000	0.000	0.000	0.000
231	A	271	ASP	-1	-0.817	-0.880	23.498	-0.146	-0.146	0.000	0.000	0.000	0.000
232	A	272	PRO	0	0.003	-0.003	24.962	0.010	0.010	0.000	0.000	0.000	0.000
233	A	273	ASN	0	-0.094	-0.063	27.700	0.016	0.016	0.000	0.000	0.000	0.000
234	A	274	THR	0	-0.011	0.004	28.065	0.009	0.009	0.000	0.000	0.000	0.000
235	A	275	PRO	0	0.013	0.008	30.819	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	276	ALA	0	0.019	0.002	33.150	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	277	TYR	0	0.019	0.019	33.700	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	278	TYR	0	-0.022	-0.046	31.996	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	279	LYS	1	0.816	0.886	27.707	0.134	0.134	0.000	0.000	0.000	0.000
240	A	280	LEU	0	-0.031	0.000	29.933	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	281	ILE	0	0.042	0.027	31.774	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	282	ALA	0	-0.006	0.001	27.070	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	283	GLN	0	0.005	-0.007	24.503	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	284	GLU	-1	-0.794	-0.896	28.337	-0.094	-0.094	0.000	0.000	0.000	0.000
245	A	285	ALA	0	0.025	0.023	28.183	0.003	0.003	0.000	0.000	0.000	0.000
246	A	286	VAL	0	-0.033	-0.010	23.524	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	287	LEU	0	0.010	0.011	26.045	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	288	ASN	0	-0.010	0.011	28.467	0.002	0.002	0.000	0.000	0.000	0.000
249	A	289	ASN	0	0.005	0.027	24.499	0.004	0.004	0.000	0.000	0.000	0.000
250	A	290	TYR	0	-0.006	-0.012	21.250	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	291	THR	0	-0.018	-0.030	25.661	0.007	0.007	0.000	0.000	0.000	0.000
252	A	292	THR	0	0.014	0.001	28.123	0.008	0.008	0.000	0.000	0.000	0.000
253	A	293	PHE	0	-0.032	-0.022	21.372	0.002	0.002	0.000	0.000	0.000	0.000
254	A	294	ALA	0	-0.031	-0.025	26.182	0.005	0.005	0.000	0.000	0.000	0.000
255	A	295	GLU	-1	-0.902	-0.947	27.919	-0.067	-0.067	0.000	0.000	0.000	0.000
256	A	296	TYR	0	0.026	0.014	25.086	0.004	0.004	0.000	0.000	0.000	0.000
257	A	297	TYR	0	-0.095	-0.097	21.503	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	298	MET	0	-0.017	-0.005	28.180	0.003	0.003	0.000	0.000	0.000	0.000
259	A	299	ASP	-1	-0.862	-0.915	31.738	-0.049	-0.049	0.000	0.000	0.000	0.000
260	A	300	LEU	0	-0.070	-0.034	27.179	0.006	0.006	0.000	0.000	0.000	0.000
261	A	301	LEU	0	-0.052	-0.027	31.002	0.006	0.006	0.000	0.000	0.000	0.000
262	A	302	ASP	-1	-0.916	-0.955	32.474	-0.044	-0.044	0.000	0.000	0.000	0.000
263	A	303	ASN	0	-0.129	-0.072	34.964	0.007	0.007	0.000	0.000	0.000	0.000
264	A	304	SER	0	-0.061	-0.034	31.773	0.006	0.006	0.000	0.000	0.000	0.000
265	A	305	GLU	-1	-0.966	-0.980	33.786	-0.019	-0.019	0.000	0.000	0.000	0.000
266	A	306	SER	0	-0.080	-0.051	30.252	0.001	0.001	0.000	0.000	0.000	0.000
267	A	307	ASN	0	-0.023	0.011	27.066	0.004	0.004	0.000	0.000	0.000	0.000
268	A	308	VAL	0	0.119	0.039	28.393	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	309	ASP	-1	-0.832	-0.902	27.986	-0.048	-0.048	0.000	0.000	0.000	0.000
270	A	310	ASP	-1	-0.910	-0.941	22.712	-0.081	-0.081	0.000	0.000	0.000	0.000
271	A	311	LEU	0	0.044	0.025	24.902	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	312	ILE	0	0.061	0.039	27.117	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	313	ASN	0	-0.090	-0.045	23.797	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	314	LYS	1	0.754	0.866	20.548	0.071	0.071	0.000	0.000	0.000	0.000
275	A	315	ALA	0	0.051	0.030	23.651	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	316	SER	0	0.020	-0.017	26.718	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	317	SER	0	-0.079	-0.026	21.353	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	318	TRP	0	0.027	0.023	19.214	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	319	LEU	0	0.062	0.045	24.677	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	320	ASN	0	-0.047	-0.033	25.638	0.004	0.004	0.000	0.000	0.000	0.000
281	A	321	ASN	0	-0.007	-0.002	20.839	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	322	SER	0	-0.013	-0.017	24.416	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	323	VAL	0	0.007	0.004	27.750	0.006	0.006	0.000	0.000	0.000	0.000
284	A	324	ASP	-1	-0.916	-0.944	24.915	-0.161	-0.161	0.000	0.000	0.000	0.000
285	A	325	THR	0	-0.044	-0.042	25.502	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	326	TRP	0	-0.016	-0.014	27.457	0.004	0.004	0.000	0.000	0.000	0.000
287	A	327	ASN	0	-0.025	-0.023	30.139	0.011	0.011	0.000	0.000	0.000	0.000
288	A	328	VAL	0	-0.046	-0.008	26.439	0.004	0.004	0.000	0.000	0.000	0.000
289	A	329	ILE	0	0.005	0.001	29.919	0.005	0.005	0.000	0.000	0.000	0.000
290	A	330	TYR	0	0.003	0.003	32.532	0.007	0.007	0.000	0.000	0.000	0.000
291	A	331	THR	0	-0.086	-0.054	32.180	0.005	0.005	0.000	0.000	0.000	0.000
292	A	332	LEU	0	-0.106	-0.049	30.319	0.002	0.002	0.000	0.000	0.000	0.000
293	A	333	ASP	-1	-0.826	-0.915	34.614	-0.075	-0.075	0.000	0.000	0.000	0.000
294	A	334	LYS	1	0.824	0.933	37.792	0.071	0.071	0.000	0.000	0.000	0.000
295	A	335	SER	0	-0.044	-0.049	39.662	0.005	0.005	0.000	0.000	0.000	0.000
296	A	336	PRO	0	-0.026	-0.016	40.942	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	337	GLU	-1	-0.781	-0.891	41.529	-0.068	-0.068	0.000	0.000	0.000	0.000
298	A	338	ARG	1	0.792	0.886	36.331	0.085	0.085	0.000	0.000	0.000	0.000
299	A	339	LEU	0	-0.052	-0.016	38.134	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	340	LEU	0	-0.022	-0.002	39.671	0.000	0.000	0.000	0.000	0.000	0.000
301	A	341	LYS	1	0.958	0.990	33.967	0.083	0.083	0.000	0.000	0.000	0.000
302	A	342	LEU	0	-0.047	-0.007	34.131	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	343	ALA	0	0.008	-0.013	35.992	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	344	ASP	-1	-0.778	-0.871	36.545	-0.067	-0.067	0.000	0.000	0.000	0.000
305	A	345	ILE	0	0.013	0.009	31.114	0.000	0.000	0.000	0.000	0.000	0.000
306	A	346	LYS	1	0.769	0.883	32.257	0.092	0.092	0.000	0.000	0.000	0.000
307	A	347	MET	0	-0.036	-0.021	35.456	0.003	0.003	0.000	0.000	0.000	0.000
308	A	348	ASP	-1	-0.839	-0.920	33.015	-0.074	-0.074	0.000	0.000	0.000	0.000
309	A	349	LEU	0	-0.053	-0.037	29.292	0.000	0.000	0.000	0.000	0.000	0.000
310	A	350	ALA	0	-0.071	-0.044	33.196	0.002	0.002	0.000	0.000	0.000	0.000
311	A	351	GLN	0	-0.038	-0.001	36.173	0.003	0.003	0.000	0.000	0.000	0.000
312	A	352	ILE	0	-0.003	0.002	30.074	0.003	0.003	0.000	0.000	0.000	0.000
313	A	353	VAL	0	-0.049	-0.010	31.634	0.000	0.000	0.000	0.000	0.000	0.000
314	A	354	GLN	0	-0.058	-0.046	30.663	0.000	0.000	0.000	0.000	0.000	0.000
315	A	355	ASP	-1	-0.875	-0.915	33.715	-0.060	-0.060	0.000	0.000	0.000	0.000
316	A	356	GLU	-1	-0.817	-0.918	36.258	-0.045	-0.045	0.000	0.000	0.000	0.000
317	A	357	ALA	0	-0.058	-0.012	36.965	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	358	SER	0	-0.042	-0.051	33.462	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	359	GLN	0	0.002	0.006	35.553	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	360	ASP	-1	-0.896	-0.952	37.999	-0.047	-0.047	0.000	0.000	0.000	0.000
321	A	361	ASN	0	-0.153	-0.092	36.864	0.000	0.000	0.000	0.000	0.000	0.000
322	A	362	TYR	0	0.050	0.026	31.131	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	363	LEU	0	0.051	0.021	37.168	0.000	0.000	0.000	0.000	0.000	0.000
324	A	364	LYS	1	0.867	0.938	40.781	0.060	0.060	0.000	0.000	0.000	0.000
325	A	365	GLU	-1	-0.856	-0.930	35.173	-0.086	-0.086	0.000	0.000	0.000	0.000
326	A	366	ALA	0	0.048	0.034	39.303	0.000	0.000	0.000	0.000	0.000	0.000
327	A	367	CYS	0	-0.032	0.004	40.450	0.002	0.002	0.000	0.000	0.000	0.000
328	A	368	ASN	0	-0.055	-0.035	41.904	0.000	0.000	0.000	0.000	0.000	0.000
329	A	369	ALA	0	0.049	0.036	39.782	0.001	0.001	0.000	0.000	0.000	0.000
330	A	370	ILE	0	0.041	0.026	41.897	0.001	0.001	0.000	0.000	0.000	0.000
331	A	371	LYS	1	0.877	0.934	44.601	0.044	0.044	0.000	0.000	0.000	0.000
332	A	372	GLU	-1	-0.869	-0.931	42.166	-0.066	-0.066	0.000	0.000	0.000	0.000
333	A	373	ALA	0	0.040	0.033	43.992	0.001	0.001	0.000	0.000	0.000	0.000
334	A	374	GLN	0	0.050	0.024	45.804	0.002	0.002	0.000	0.000	0.000	0.000
335	A	375	GLY	0	-0.065	-0.033	49.057	0.002	0.002	0.000	0.000	0.000	0.000
336	A	376	SER	0	-0.093	-0.058	46.769	0.001	0.001	0.000	0.000	0.000	0.000
337	A	377	GLY	0	-0.067	-0.028	49.038	0.000	0.000	0.000	0.000	0.000	0.000
338	A	378	VAL	0	-0.034	-0.008	45.606	0.001	0.001	0.000	0.000	0.000	0.000
339	A	379	GLU	-1	-0.977	-0.990	48.879	-0.039	-0.039	0.000	0.000	0.000	0.000
340	A	380	LEU	0	-0.039	-0.015	47.528	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	381	SER	0	-0.009	-0.026	47.472	0.001	0.001	0.000	0.000	0.000	0.000
342	A	382	PRO	0	0.001	-0.023	49.420	0.000	0.000	0.000	0.000	0.000	0.000
343	A	383	ASP	-1	-0.774	-0.859	46.318	-0.042	-0.042	0.000	0.000	0.000	0.000
344	A	384	TYR	0	-0.030	-0.052	41.083	0.001	0.001	0.000	0.000	0.000	0.000
345	A	385	VAL	0	-0.068	-0.027	46.999	0.000	0.000	0.000	0.000	0.000	0.000
346	A	386	GLU	-1	-0.938	-0.976	49.489	-0.035	-0.035	0.000	0.000	0.000	0.000
347	A	387	PHE	0	0.010	0.009	42.144	0.000	0.000	0.000	0.000	0.000	0.000
348	A	388	VAL	0	-0.004	-0.022	47.174	0.000	0.000	0.000	0.000	0.000	0.000
349	A	389	GLU	-1	-1.003	-1.004	48.791	-0.033	-0.033	0.000	0.000	0.000	0.000
350	A	390	ALA	0	-0.048	-0.020	49.373	0.001	0.001	0.000	0.000	0.000	0.000
351	A	391	TYR	0	0.002	0.010	44.055	0.000	0.000	0.000	0.000	0.000	0.000
352	A	392	SER	0	-0.102	-0.055	48.526	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ALA)