FMO DATABASE

FMODB ID: 4944N

Calculation Name: 3V8B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V8B

Chain ID: A

ChEMBL ID:

UniProt ID: Q92U42

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:

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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3073827.614785
FMO2-HF: Nuclear repulsion	2980443.501889
FMO2-HF: Total energy	-93384.112896
FMO2-MP2: Total energy	-93662.842643

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-3.14	-0.346	0.035	-0.982	-1.846	0.001

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.019

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	6	PRO	0	-0.008	0.017	3.540	-0.559	1.533	0.012	-0.818	-1.286	0.002
4	A	7	VAL	0	0.045	0.029	4.989	0.143	0.194	-0.001	-0.005	-0.044	0.000
5	A	8	ALA	0	0.017	0.012	8.022	0.062	0.062	0.000	0.000	0.000	0.000
6	A	9	LEU	0	-0.027	-0.004	11.408	0.045	0.045	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.004	0.014	14.800	0.005	0.005	0.000	0.000	0.000	0.000
8	A	11	THR	0	0.034	0.026	17.660	0.016	0.016	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.047	0.002	21.135	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.049	-0.019	20.161	0.001	0.001	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.035	0.027	22.193	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	15	SER	0	0.040	0.003	25.484	0.002	0.002	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.030	0.020	25.729	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.076	0.019	22.987	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.041	0.057	21.585	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	19	ARG	1	0.890	0.957	20.636	0.169	0.169	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.034	0.018	21.041	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	21	THR	0	-0.018	-0.062	17.207	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.008	0.000	16.516	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.031	0.017	16.088	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	24	ALA	0	-0.018	-0.005	17.068	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.027	-0.041	12.384	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.001	-0.002	12.457	-0.119	-0.119	0.000	0.000	0.000	0.000
24	A	27	ALA	0	-0.013	0.005	12.917	-0.066	-0.066	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.953	-0.968	10.275	-0.585	-0.585	0.000	0.000	0.000	0.000
26	A	29	GLY	0	-0.028	-0.016	8.987	-0.233	-0.233	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.080	-0.035	7.964	-0.460	-0.460	0.000	0.000	0.000	0.000
28	A	31	THR	0	0.016	0.010	7.981	0.144	0.144	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.022	-0.018	9.648	0.012	0.012	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.026	0.007	12.916	0.057	0.057	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.005	0.002	15.169	0.002	0.002	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.034	0.019	18.376	0.021	0.021	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.004	-0.019	20.981	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.960	0.986	24.749	0.102	0.102	0.000	0.000	0.000	0.000
35	A	38	THR	0	-0.014	-0.005	28.228	0.008	0.008	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.963	0.996	26.020	0.097	0.097	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.039	-0.001	26.062	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.942	-0.952	27.065	-0.139	-0.139	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.033	-0.027	21.838	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.923	-0.968	22.065	-0.145	-0.145	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.920	-0.950	23.163	-0.154	-0.154	0.000	0.000	0.000	0.000
42	A	45	VAL	0	-0.018	-0.006	19.820	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.047	-0.033	18.619	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.929	-0.982	19.169	-0.194	-0.194	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.898	-0.926	21.524	-0.207	-0.207	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.027	0.005	14.923	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	50	VAL	0	-0.038	-0.038	16.457	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.044	-0.021	17.956	0.021	0.021	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.052	0.040	18.410	0.021	0.021	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.095	-0.054	15.542	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.009	0.007	13.110	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.028	-0.021	10.292	0.032	0.032	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.036	0.027	12.562	-0.064	-0.064	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.050	-0.031	14.860	0.038	0.038	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.033	0.038	17.101	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.053	-0.033	16.728	0.013	0.013	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.885	-0.954	21.156	-0.111	-0.111	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.014	-0.030	23.973	0.004	0.004	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.866	-0.902	25.895	-0.103	-0.103	0.000	0.000	0.000	0.000
60	A	63	VAL	0	0.044	-0.011	24.290	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.049	-0.031	26.818	0.003	0.003	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.847	-0.927	29.010	-0.077	-0.077	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.881	-0.948	27.347	-0.080	-0.080	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.030	-0.018	26.355	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	68	GLN	0	0.046	0.007	26.037	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	69	MET	0	0.013	0.040	21.884	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.880	0.932	21.798	0.072	0.072	0.000	0.000	0.000	0.000
68	A	71	ASN	0	-0.030	-0.022	21.241	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.068	0.054	20.561	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.009	-0.009	16.629	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.891	0.930	16.496	0.071	0.071	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.875	-0.936	16.913	-0.126	-0.126	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.021	0.008	12.670	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.038	-0.019	11.955	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.090	-0.037	12.605	0.020	0.020	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.879	0.957	13.440	0.210	0.210	0.000	0.000	0.000	0.000
77	A	80	PHE	0	0.016	-0.013	8.536	0.006	0.006	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.002	0.010	8.262	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	82	HIS	0	-0.108	-0.057	4.320	0.056	0.235	-0.001	-0.015	-0.163	0.000
80	A	83	LEU	0	-0.006	-0.014	8.961	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.832	-0.924	5.767	-1.128	-1.128	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.007	-0.006	8.447	0.057	0.057	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.007	0.004	11.493	0.031	0.031	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.002	0.001	15.181	0.015	0.015	0.000	0.000	0.000	0.000
85	A	88	ALA	0	-0.014	-0.010	17.939	0.012	0.012	0.000	0.000	0.000	0.000
86	A	89	ASN	0	0.004	-0.030	21.174	0.017	0.017	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.042	0.005	23.517	0.011	0.011	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.009	0.002	25.860	0.003	0.003	0.000	0.000	0.000	0.000
89	A	92	ILE	0	-0.036	-0.016	29.414	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.066	0.015	32.912	0.002	0.002	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.012	0.020	35.927	0.003	0.003	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.031	-0.001	38.241	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	TRP	0	-0.068	-0.034	37.516	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.038	0.007	43.481	0.001	0.001	0.000	0.000	0.000	0.000
95	A	98	PRO	0	0.038	0.032	46.868	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.024	-0.013	45.867	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.903	-0.959	48.577	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.830	-0.904	50.087	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.048	-0.019	42.944	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.891	0.939	46.895	0.046	0.046	0.000	0.000	0.000	0.000
101	A	104	PRO	0	0.033	0.012	45.161	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	105	PHE	0	0.051	0.021	42.957	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.751	-0.853	41.677	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	107	TRP	0	-0.017	-0.018	40.158	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.894	-0.971	39.340	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.977	-0.974	36.906	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	110	THR	0	0.003	-0.001	35.550	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	111	ILE	0	0.018	0.011	34.241	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.031	0.001	33.221	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.025	0.002	30.285	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.010	-0.012	29.610	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.001	0.008	29.341	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.882	0.946	29.276	0.075	0.075	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.084	0.044	27.519	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.025	0.027	24.918	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	119	PHE	0	0.005	-0.007	24.346	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.023	-0.001	24.574	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	121	THR	0	0.014	-0.037	20.222	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.015	0.033	19.812	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	123	HIS	0	-0.015	-0.011	20.036	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.025	-0.010	20.518	0.008	0.008	0.000	0.000	0.000	0.000
122	A	125	THR	0	0.001	-0.046	16.076	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	VAL	0	0.019	0.006	15.417	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	127	PRO	0	-0.055	-0.017	15.785	0.002	0.002	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.034	0.012	12.544	0.027	0.027	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.048	0.037	11.101	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.898	0.954	11.403	0.098	0.098	0.000	0.000	0.000	0.000
128	A	131	GLN	0	-0.056	-0.022	12.173	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.841	0.928	3.411	0.259	0.731	0.025	-0.144	-0.353	-0.001
130	A	133	GLY	0	-0.047	-0.016	7.860	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.002	-0.003	10.162	0.031	0.031	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.016	0.014	9.702	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.060	-0.019	10.640	0.073	0.073	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.015	0.003	12.919	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.014	-0.023	16.186	0.016	0.016	0.000	0.000	0.000	0.000
136	A	139	VAL	0	-0.017	0.008	18.877	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.010	0.012	22.097	0.006	0.006	0.000	0.000	0.000	0.000
138	A	141	SER	0	0.009	-0.007	24.446	0.011	0.011	0.000	0.000	0.000	0.000
139	A	142	SER	0	0.026	-0.009	27.881	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	ILE	0	0.039	0.027	30.645	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	ASN	0	0.003	0.022	33.298	0.012	0.012	0.000	0.000	0.000	0.000
142	A	145	GLY	0	-0.017	0.009	34.016	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.047	-0.027	30.873	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.905	0.945	33.216	0.093	0.093	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.041	-0.041	36.542	0.003	0.003	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.006	-0.014	38.091	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.003	0.001	41.143	0.002	0.002	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.044	-0.015	39.170	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.041	0.024	41.987	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.109	0.061	44.315	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	ALA	0	-0.004	-0.002	39.502	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.023	-0.013	39.713	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.057	0.033	39.329	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	157	TYR	0	0.032	0.020	32.305	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	158	THR	0	0.054	0.009	35.192	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	159	ALA	0	-0.020	0.000	35.638	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	160	THR	0	-0.073	-0.048	32.544	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.904	0.976	28.714	0.120	0.120	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.049	0.014	30.835	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.008	0.007	32.051	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	GLN	0	-0.041	-0.027	27.004	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.013	0.003	26.892	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.000	0.011	28.037	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	ILE	0	-0.005	-0.009	24.929	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.004	0.011	22.326	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	169	GLN	0	0.000	-0.003	23.696	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.016	-0.007	25.774	0.003	0.003	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.004	-0.012	21.812	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.009	0.020	20.994	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.044	-0.017	21.609	0.004	0.004	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-0.998	-0.997	22.822	-0.079	-0.079	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.038	-0.026	17.923	0.007	0.007	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.086	0.053	17.735	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.937	0.964	17.909	0.041	0.041	0.000	0.000	0.000	0.000
175	A	178	HIS	0	-0.100	-0.056	15.833	0.020	0.020	0.000	0.000	0.000	0.000
176	A	179	HIS	0	0.017	0.010	12.673	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.009	0.001	12.896	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	181	ARG	1	0.827	0.938	11.796	0.371	0.371	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.033	0.012	16.231	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	183	ASN	0	0.001	-0.009	17.906	0.049	0.049	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.013	0.018	20.746	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	185	VAL	0	0.021	0.011	21.531	0.005	0.005	0.000	0.000	0.000	0.000
183	A	186	CYS	0	-0.053	-0.025	24.249	0.005	0.005	0.000	0.000	0.000	0.000
184	A	187	PRO	0	0.058	0.033	26.782	0.006	0.006	0.000	0.000	0.000	0.000
185	A	188	GLY	0	-0.015	-0.026	29.148	0.007	0.007	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.047	-0.024	32.232	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	190	ILE	0	-0.025	-0.012	28.516	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.833	-0.916	30.157	-0.138	-0.138	0.000	0.000	0.000	0.000
189	A	192	THR	0	-0.052	-0.022	33.309	0.006	0.006	0.000	0.000	0.000	0.000
190	A	193	ASN	0	-0.017	-0.020	36.082	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	194	ILE	0	-0.053	-0.044	36.540	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	195	SER	0	0.007	-0.011	38.433	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.855	-0.902	39.303	-0.073	-0.073	0.000	0.000	0.000	0.000
194	A	197	ASN	0	-0.020	-0.031	39.130	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	198	THR	0	0.004	0.005	40.866	0.003	0.003	0.000	0.000	0.000	0.000
196	A	199	LYS	1	0.922	0.963	38.779	0.077	0.077	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.025	0.007	43.236	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.759	0.841	44.748	0.053	0.053	0.000	0.000	0.000	0.000
199	A	202	HIS	0	0.010	-0.003	48.244	0.000	0.000	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.897	-0.962	47.595	-0.056	-0.056	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.979	-0.991	49.322	-0.041	-0.041	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.937	-0.960	52.607	-0.039	-0.039	0.000	0.000	0.000	0.000
203	A	206	THR	0	-0.079	-0.042	48.047	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.039	-0.005	48.152	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	208	ILE	0	0.001	0.006	48.713	0.002	0.002	0.000	0.000	0.000	0.000
206	A	209	PRO	0	-0.001	-0.008	49.632	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.035	-0.023	46.881	0.000	0.000	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.876	-0.939	49.726	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	212	TRP	0	-0.012	-0.011	45.314	0.000	0.000	0.000	0.000	0.000	0.000
210	A	213	PRO	0	-0.007	-0.003	47.736	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	214	LYS	1	0.920	0.946	46.426	0.048	0.048	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.052	0.049	43.761	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	216	GLN	0	0.027	0.018	39.729	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	VAL	0	0.004	-0.013	35.742	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	218	PRO	0	-0.003	-0.002	38.157	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	219	ILE	0	-0.040	0.002	33.219	0.002	0.002	0.000	0.000	0.000	0.000
217	A	220	THR	0	-0.025	-0.039	34.254	0.000	0.000	0.000	0.000	0.000	0.000
218	A	221	ASP	-1	-0.936	-0.953	37.263	-0.068	-0.068	0.000	0.000	0.000	0.000
219	A	222	GLY	0	-0.076	-0.050	40.084	0.002	0.002	0.000	0.000	0.000	0.000
220	A	223	GLN	0	0.013	0.015	37.290	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	224	PRO	0	0.010	0.036	34.566	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.013	0.006	31.145	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.937	0.971	28.352	0.129	0.129	0.000	0.000	0.000	0.000
224	A	227	SER	0	0.003	-0.009	25.658	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.914	-0.971	23.616	-0.195	-0.195	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.850	-0.901	23.223	-0.165	-0.165	0.000	0.000	0.000	0.000
227	A	230	VAL	0	-0.023	-0.027	23.204	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	231	ALA	0	-0.009	0.004	19.973	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.899	-0.949	18.957	-0.327	-0.327	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.037	0.001	18.969	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	234	ILE	0	-0.017	-0.027	16.694	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	235	ARG	1	0.934	0.972	13.971	0.452	0.452	0.000	0.000	0.000	0.000
233	A	236	PHE	0	-0.063	-0.034	14.109	-0.055	-0.055	0.000	0.000	0.000	0.000
234	A	237	LEU	0	0.001	-0.001	15.016	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	238	VAL	0	-0.009	-0.002	12.073	0.013	0.013	0.000	0.000	0.000	0.000
236	A	239	SER	0	-0.024	-0.008	10.163	-0.085	-0.085	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.844	-0.947	8.748	-0.335	-0.335	0.000	0.000	0.000	0.000
238	A	241	ARG	1	0.833	0.908	10.758	0.477	0.477	0.000	0.000	0.000	0.000
239	A	242	ALA	0	0.007	0.007	13.703	0.053	0.053	0.000	0.000	0.000	0.000
240	A	243	ARG	1	0.912	0.972	12.917	0.173	0.173	0.000	0.000	0.000	0.000
241	A	244	HIS	0	-0.014	-0.012	14.258	0.009	0.009	0.000	0.000	0.000	0.000
242	A	245	VAL	0	0.000	0.016	17.415	0.017	0.017	0.000	0.000	0.000	0.000
243	A	246	THR	0	0.021	-0.013	17.680	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.033	0.016	19.852	0.017	0.017	0.000	0.000	0.000	0.000
245	A	248	SER	0	-0.057	-0.031	22.416	0.016	0.016	0.000	0.000	0.000	0.000
246	A	249	PRO	0	-0.013	-0.001	23.595	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	250	VAL	0	0.023	0.018	22.967	0.002	0.002	0.000	0.000	0.000	0.000
248	A	251	TRP	0	-0.045	-0.032	25.968	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	252	ILE	0	0.021	0.022	25.367	0.001	0.001	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.763	-0.902	28.545	-0.100	-0.100	0.000	0.000	0.000	0.000
251	A	254	GLY	0	0.051	0.023	31.705	0.006	0.006	0.000	0.000	0.000	0.000
252	A	255	GLY	0	0.005	0.001	33.630	0.006	0.006	0.000	0.000	0.000	0.000
253	A	256	GLN	0	0.030	0.008	35.793	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.008	0.008	35.492	0.004	0.004	0.000	0.000	0.000	0.000
255	A	258	LEU	0	-0.079	-0.044	36.239	0.003	0.003	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.063	-0.016	38.733	0.004	0.004	0.000	0.000	0.000	0.000
257	A	260	ARG	1	0.930	0.972	39.653	0.069	0.069	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)