FMO DATABASE

FMODB ID: LJV19

Calculation Name: 3VN5-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: 3VN5

Chain ID: A

ChEMBL ID:
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UniProt ID: O67644

Base Structure: X-ray

Registration Date: 2023-03-14

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	OptHSide
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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3326296.331424
FMO2-HF: Nuclear repulsion	3224252.170706
FMO2-HF: Total energy	-102044.160717
FMO2-MP2: Total energy	-102343.748022

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:2:PRO)

Summations of interaction energy for fragment #1(A:2: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.
-4.596	1.916	6.343	-4.363	-8.492	-0.011

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.020

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	4	LEU	0	-0.003	0.017	3.822	-2.081	0.351	-0.026	-1.145	-1.261	0.004
4	A	5	LYS	1	0.828	0.901	6.321	-0.022	-0.022	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.013	0.004	9.767	-0.011	-0.011	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.001	-0.034	12.404	0.007	0.007	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.024	-0.008	15.958	0.007	0.007	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.000	-0.021	18.342	0.003	0.003	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.747	-0.844	14.082	0.035	0.035	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.002	0.002	14.359	0.007	0.007	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.930	-0.960	15.354	0.061	0.061	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.894	0.943	16.981	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.012	-0.013	11.211	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.022	-0.006	14.565	0.012	0.012	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.008	-0.017	15.998	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.044	-0.037	13.206	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.016	0.009	10.758	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.021	-0.010	14.961	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.014	0.007	18.255	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.071	-0.033	15.658	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.032	-0.016	17.507	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.057	-0.038	10.604	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.949	0.971	16.410	-0.063	-0.063	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.982	0.988	16.712	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.020	0.003	12.641	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.017	-0.014	17.317	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.038	0.011	13.976	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.024	0.019	16.031	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.010	-0.012	15.905	0.011	0.011	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.048	-0.018	13.011	0.014	0.014	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.083	-0.043	15.640	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	33	TRP	0	0.021	0.012	12.122	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.033	0.002	13.114	0.033	0.033	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.024	0.001	12.854	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.831	-0.910	12.217	0.184	0.184	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.051	0.020	12.143	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.032	0.019	11.589	0.007	0.007	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.008	0.003	10.683	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.053	-0.017	6.287	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.859	0.922	7.694	-0.228	-0.228	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.010	0.003	7.501	0.301	0.301	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.001	0.000	7.697	-0.184	-0.184	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.060	0.036	9.754	0.038	0.038	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.055	0.026	8.898	-0.054	-0.054	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.995	0.984	13.805	-0.087	-0.087	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.014	0.008	12.514	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.066	0.041	13.860	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.034	-0.009	8.722	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.010	0.010	7.805	0.013	0.013	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.027	0.003	3.355	-0.610	-0.212	0.016	-0.140	-0.274	0.000
51	A	52	ILE	0	0.026	0.005	3.298	-2.067	-0.942	0.020	-0.395	-0.752	0.001
52	A	53	GLN	0	0.027	0.010	2.790	3.990	4.235	3.291	-1.337	-2.198	-0.010
53	A	54	GLY	0	0.066	0.033	4.410	-0.320	-0.233	-0.001	-0.011	-0.075	0.000
54	A	55	LYS	1	0.959	0.973	5.444	-0.146	-0.146	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.033	-0.017	7.711	-0.115	-0.115	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.006	-0.012	2.377	-1.450	-0.478	0.708	-0.517	-1.162	-0.001
57	A	58	GLU	-1	-0.934	-0.955	3.774	-0.951	-0.496	0.014	-0.149	-0.320	-0.001
58	A	59	LYS	1	0.974	0.972	4.709	0.284	0.321	-0.001	-0.002	-0.034	0.000
59	A	60	VAL	0	0.027	0.023	6.409	0.049	0.049	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.006	0.008	2.392	-1.218	-0.493	2.323	-0.665	-2.383	-0.004
61	A	62	LYS	1	0.854	0.913	5.017	0.174	0.210	-0.001	-0.002	-0.033	0.000
62	A	63	GLU	-1	-0.860	-0.903	8.114	0.038	0.038	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.006	-0.020	7.703	0.022	0.022	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.019	-0.008	6.257	0.007	0.007	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.026	-0.003	9.506	0.012	0.012	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.039	-0.018	12.372	0.008	0.008	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.000	0.028	10.353	0.011	0.011	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.832	-0.902	14.232	0.023	0.023	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.996	1.002	15.562	0.014	0.014	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.894	0.932	18.621	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.829	0.902	19.887	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.003	0.033	14.709	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.013	0.006	17.097	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.034	0.023	19.700	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.046	-0.022	21.805	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.750	-0.860	24.113	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.887	-0.974	27.557	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.056	0.026	30.390	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.024	0.014	34.154	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.867	0.937	31.551	0.006	0.006	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.028	-0.017	35.855	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.814	-0.895	38.861	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.006	0.018	40.858	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.057	0.020	43.233	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.043	0.021	41.893	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.046	-0.064	36.839	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.054	-0.017	32.426	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.018	-0.010	31.796	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.008	0.020	26.424	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	CYS	0	-0.091	-0.053	26.032	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.011	-0.004	23.783	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	CYS	0	-0.136	-0.078	17.889	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.004	-0.003	22.579	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.015	0.024	23.010	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.913	-0.958	22.393	0.028	0.028	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.829	-0.913	24.311	0.028	0.028	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.065	-0.048	27.310	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.030	-0.023	24.093	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.067	0.020	27.636	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.974	0.998	30.628	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.019	-0.005	29.152	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	SER	0	0.018	0.001	29.851	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.046	-0.025	31.569	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.077	-0.031	34.278	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.055	-0.017	34.601	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	PRO	0	0.011	0.007	31.304	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.863	0.899	27.664	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.853	-0.898	33.941	0.003	0.003	0.000	0.000	0.000	0.000
109	A	111	THR	0	0.027	0.003	36.600	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.905	0.946	39.334	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.968	0.977	41.715	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.065	0.026	37.519	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.029	0.005	40.913	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.725	-0.858	42.496	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.881	0.912	43.135	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.853	0.937	40.223	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.042	0.019	37.584	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.800	-0.887	38.790	0.005	0.005	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.962	0.985	40.111	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.025	-0.010	36.371	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	TYR	0	0.028	0.015	34.166	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.038	-0.023	36.082	0.001	0.001	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.009	0.001	37.541	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.027	0.000	31.705	0.001	0.001	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.925	0.978	32.339	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.034	-0.017	32.304	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.034	-0.010	31.059	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.020	-0.006	27.050	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.932	0.992	22.186	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.013	-0.011	25.412	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.051	-0.053	22.685	0.001	0.001	0.000	0.000	0.000	0.000
132	A	135	TYR	0	0.039	0.022	24.873	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.860	-0.925	29.888	0.003	0.003	0.000	0.000	0.000	0.000
134	A	137	ILE	0	-0.010	0.007	30.595	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.992	0.991	34.723	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	139	PRO	0	0.004	0.015	38.482	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.877	-0.929	40.574	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.891	-0.959	33.613	0.002	0.002	0.000	0.000	0.000	0.000
139	A	142	TYR	0	0.014	-0.026	35.264	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	ASN	0	0.006	-0.011	37.092	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.906	0.957	37.028	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	LEU	0	0.007	-0.003	31.916	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	TYR	0	0.004	0.009	34.643	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.956	0.974	36.473	0.002	0.002	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.955	0.995	29.058	0.005	0.005	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.013	-0.020	27.935	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.877	0.944	32.737	0.006	0.006	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.031	0.001	31.927	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	LEU	0	0.065	0.045	32.159	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	ASN	0	0.074	0.032	29.152	0.002	0.002	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.945	0.974	27.728	0.013	0.013	0.000	0.000	0.000	0.000
152	A	155	MET	0	-0.019	0.012	27.544	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	MET	0	0.024	0.019	27.798	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	THR	0	0.005	0.016	22.691	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	HIS	0	-0.064	-0.016	23.216	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	PHE	0	0.034	0.002	23.859	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	TYR	0	0.080	0.019	22.096	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.880	0.942	18.837	0.016	0.016	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.015	0.029	19.140	0.003	0.003	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.062	-0.028	20.605	0.003	0.003	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.031	0.005	15.936	0.003	0.003	0.000	0.000	0.000	0.000
162	A	165	GLU	-1	-0.953	-0.963	15.317	0.031	0.031	0.000	0.000	0.000	0.000
163	A	166	ARG	1	0.879	0.923	16.380	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	167	VAL	0	-0.016	-0.015	17.408	0.003	0.003	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.813	0.897	10.817	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.908	-0.947	13.933	0.071	0.071	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.778	-0.861	15.721	0.027	0.027	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.020	0.039	14.203	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	VAL	0	-0.041	-0.022	12.827	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	SER	0	0.029	-0.006	8.092	0.002	0.002	0.000	0.000	0.000	0.000
171	A	175	GLU	-1	-0.903	-0.953	10.333	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	176	VAL	0	-0.032	-0.018	12.995	0.008	0.008	0.000	0.000	0.000	0.000
173	A	177	VAL	0	-0.006	0.011	16.675	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	178	VAL	0	-0.017	-0.023	19.646	0.003	0.003	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.873	-0.939	22.268	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	180	LYS	1	0.833	0.918	24.456	0.018	0.018	0.000	0.000	0.000	0.000
177	A	181	TYR	0	0.029	-0.002	24.347	0.001	0.001	0.000	0.000	0.000	0.000
178	A	182	GLN	0	-0.081	-0.064	25.473	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	PRO	0	0.040	0.015	26.908	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	184	SER	0	0.044	0.032	24.926	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	185	ASN	0	0.104	0.042	17.481	0.008	0.008	0.000	0.000	0.000	0.000
182	A	186	PRO	0	-0.049	0.002	21.171	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	187	PHE	0	-0.009	-0.022	17.130	0.003	0.003	0.000	0.000	0.000	0.000
184	A	188	GLY	0	0.057	0.034	13.789	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	189	GLU	-1	-0.839	-0.927	11.059	-0.133	-0.133	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.834	-0.885	10.591	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.030	-0.012	12.092	0.009	0.009	0.000	0.000	0.000	0.000
188	A	192	ILE	0	0.004	0.013	14.378	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	193	PHE	0	-0.038	-0.027	17.778	0.004	0.004	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.736	-0.827	21.553	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.004	-0.004	23.442	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.868	-0.946	26.001	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.001	0.006	26.998	0.001	0.001	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.909	-0.938	21.096	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.802	0.888	24.282	0.003	0.003	0.000	0.000	0.000	0.000
196	A	200	ASN	0	0.023	-0.024	21.008	0.002	0.002	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.021	0.012	24.521	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	202	ALA	0	0.061	0.019	23.094	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	VAL	0	0.022	0.027	23.565	0.000	0.000	0.000	0.000	0.000	0.000
200	A	204	ALA	0	0.000	0.007	26.020	0.000	0.000	0.000	0.000	0.000	0.000
201	A	205	VAL	0	-0.020	-0.013	27.975	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	ALA	0	-0.001	-0.009	26.325	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	SER	0	0.001	-0.001	28.486	0.000	0.000	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.076	-0.031	31.241	0.000	0.000	0.000	0.000	0.000	0.000
205	A	209	PHE	0	-0.010	-0.022	30.530	0.000	0.000	0.000	0.000	0.000	0.000
206	A	210	ALA	0	0.041	0.018	30.787	0.000	0.000	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.863	0.920	32.758	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	212	TYR	0	0.023	0.003	35.947	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	LYS	1	0.957	0.964	32.048	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	214	PHE	0	-0.012	0.011	36.608	0.000	0.000	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.014	0.006	38.196	0.000	0.000	0.000	0.000	0.000	0.000
212	A	216	GLN	0	-0.026	-0.007	39.691	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	SER	0	-0.025	-0.011	39.596	0.000	0.000	0.000	0.000	0.000	0.000
214	A	218	LEU	0	0.001	-0.007	41.684	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.856	0.920	44.219	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.837	-0.887	43.835	0.003	0.003	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.046	-0.022	44.964	0.000	0.000	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.866	-0.943	47.584	0.002	0.002	0.000	0.000	0.000	0.000
219	A	223	ARG	1	0.749	0.857	47.366	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	224	GLU	-1	-0.848	-0.933	49.212	0.002	0.002	0.000	0.000	0.000	0.000
221	A	225	LEU	0	-0.031	-0.013	50.521	0.000	0.000	0.000	0.000	0.000	0.000
222	A	226	GLY	0	-0.016	0.014	53.442	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	ILE	0	-0.022	-0.003	53.101	0.000	0.000	0.000	0.000	0.000	0.000
224	A	228	LYS	1	0.934	0.956	51.896	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	229	ILE	0	0.000	-0.003	47.143	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	PRO	0	-0.064	-0.015	48.545	0.000	0.000	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.826	0.889	43.635	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	232	GLY	0	0.018	0.016	43.229	0.000	0.000	0.000	0.000	0.000	0.000
229	A	233	THR	0	-0.019	-0.040	42.205	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	SER	0	-0.003	-0.031	45.356	0.000	0.000	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.962	0.980	48.665	0.003	0.003	0.000	0.000	0.000	0.000
232	A	236	GLU	-1	-0.740	-0.853	51.641	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	237	VAL	0	-0.020	0.007	47.028	0.000	0.000	0.000	0.000	0.000	0.000
234	A	238	LYS	1	0.843	0.921	45.678	0.004	0.004	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.916	-0.964	50.157	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	240	LEU	0	0.032	0.023	51.505	0.000	0.000	0.000	0.000	0.000	0.000
237	A	241	ALA	0	-0.018	-0.001	48.711	0.000	0.000	0.000	0.000	0.000	0.000
238	A	242	LYS	1	0.912	0.947	50.703	0.002	0.002	0.000	0.000	0.000	0.000
239	A	243	SER	0	-0.075	-0.032	53.026	0.000	0.000	0.000	0.000	0.000	0.000
240	A	244	LEU	0	-0.042	-0.010	49.550	0.000	0.000	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.972	0.977	53.510	0.001	0.001	0.000	0.000	0.000	0.000
242	A	246	ASN	0	-0.027	-0.013	50.323	0.000	0.000	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.038	0.027	48.233	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	GLU	-1	-0.830	-0.922	45.063	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	249	ARG	1	0.907	0.962	44.053	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	250	PHE	0	-0.023	-0.026	44.957	0.000	0.000	0.000	0.000	0.000	0.000
247	A	251	ILE	0	-0.020	-0.011	44.008	0.000	0.000	0.000	0.000	0.000	0.000
248	A	252	LYS	1	0.820	0.928	37.468	0.001	0.001	0.000	0.000	0.000	0.000
249	A	253	LEU	0	0.029	0.000	41.773	0.000	0.000	0.000	0.000	0.000	0.000
250	A	254	ASN	0	0.001	0.019	38.971	0.000	0.000	0.000	0.000	0.000	0.000
251	A	255	PHE	0	-0.042	-0.015	38.059	0.000	0.000	0.000	0.000	0.000	0.000
252	A	256	ASN	0	-0.021	-0.003	43.340	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)