FMO DATABASE

FMODB ID: VQV21

Calculation Name: 4DNQ-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DNQ

Chain ID: I

ChEMBL ID:

UniProt ID: J9U5U9

Base Structure: X-ray

Registration Date: 2023-09-22

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

DOI:

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	264
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3627208.131948
FMO2-HF: Nuclear repulsion	3525094.623453
FMO2-HF: Total energy	-102113.508495
FMO2-MP2: Total energy	-102413.375829

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(I:2:GLY)

Summations of interaction energy for fragment #1(I:2:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
5.456	5.405	10.458	-5.86	-4.547	-0.005

Interaction energy analysis for fragmet #1(I:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.108 / 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	I	4	THR	0	0.065	0.024	3.838	0.042	1.644	-0.009	-0.820	-0.773	0.002
4	I	5	LEU	0	-0.004	0.014	4.293	0.538	0.671	-0.001	-0.013	-0.119	0.000
5	I	6	LEU	0	-0.008	-0.020	2.847	0.021	0.609	0.299	-0.291	-0.596	-0.001
6	I	7	ASP	-1	-0.897	-0.936	5.608	-0.698	-0.698	0.000	0.000	0.000	0.000
7	I	8	ALA	0	-0.039	-0.005	8.480	0.194	0.194	0.000	0.000	0.000	0.000
8	I	9	LEU	0	-0.026	-0.021	8.519	0.140	0.140	0.000	0.000	0.000	0.000
9	I	10	ASN	0	-0.056	-0.017	10.411	0.090	0.090	0.000	0.000	0.000	0.000
10	I	11	VAL	0	0.001	0.006	6.675	0.126	0.126	0.000	0.000	0.000	0.000
11	I	12	ARG	1	0.943	0.982	9.651	-0.238	-0.238	0.000	0.000	0.000	0.000
12	I	13	VAL	0	-0.023	-0.011	10.144	0.080	0.080	0.000	0.000	0.000	0.000
13	I	14	VAL	0	-0.033	-0.010	12.978	-0.085	-0.085	0.000	0.000	0.000	0.000
14	I	15	GLY	0	0.000	-0.007	16.671	0.039	0.039	0.000	0.000	0.000	0.000
15	I	16	SER	0	-0.069	-0.043	18.850	0.000	0.000	0.000	0.000	0.000	0.000
16	I	17	GLY	0	0.009	0.026	20.659	-0.011	-0.011	0.000	0.000	0.000	0.000
17	I	18	GLU	-1	-0.943	-0.980	18.642	0.338	0.338	0.000	0.000	0.000	0.000
18	I	19	ARG	1	0.937	0.976	18.152	-0.248	-0.248	0.000	0.000	0.000	0.000
19	I	20	VAL	0	0.061	0.027	13.597	-0.033	-0.033	0.000	0.000	0.000	0.000
20	I	21	LEU	0	-0.058	-0.013	16.868	-0.034	-0.034	0.000	0.000	0.000	0.000
21	I	22	VAL	0	0.021	0.014	13.669	0.015	0.015	0.000	0.000	0.000	0.000
22	I	23	LEU	0	-0.044	-0.019	15.904	-0.054	-0.054	0.000	0.000	0.000	0.000
23	I	24	ALA	0	0.040	0.023	15.740	0.003	0.003	0.000	0.000	0.000	0.000
24	I	25	HIS	0	0.000	0.041	16.857	-0.019	-0.019	0.000	0.000	0.000	0.000
25	I	26	GLY	0	0.065	0.043	19.068	0.016	0.016	0.000	0.000	0.000	0.000
26	I	27	PHE	0	-0.009	-0.015	21.475	-0.010	-0.010	0.000	0.000	0.000	0.000
27	I	28	GLY	0	0.055	0.029	22.824	0.001	0.001	0.000	0.000	0.000	0.000
28	I	29	THR	0	-0.073	-0.023	22.553	0.000	0.000	0.000	0.000	0.000	0.000
29	I	30	ASP	-1	-0.758	-0.873	18.253	0.033	0.033	0.000	0.000	0.000	0.000
30	I	31	GLN	0	-0.042	-0.037	13.892	0.029	0.029	0.000	0.000	0.000	0.000
31	I	32	SER	0	-0.093	-0.061	18.186	0.013	0.013	0.000	0.000	0.000	0.000
32	I	33	ALA	0	0.010	0.002	21.281	-0.002	-0.002	0.000	0.000	0.000	0.000
33	I	34	TRP	0	-0.012	-0.020	18.705	-0.005	-0.005	0.000	0.000	0.000	0.000
34	I	35	ASN	0	-0.008	-0.001	22.248	0.018	0.018	0.000	0.000	0.000	0.000
35	I	36	ARG	1	0.948	0.964	23.819	-0.075	-0.075	0.000	0.000	0.000	0.000
36	I	37	ILE	0	0.003	0.016	23.652	-0.004	-0.004	0.000	0.000	0.000	0.000
37	I	38	LEU	0	0.043	0.009	19.395	0.005	0.005	0.000	0.000	0.000	0.000
38	I	39	PRO	0	-0.005	-0.003	23.404	0.012	0.012	0.000	0.000	0.000	0.000
39	I	40	PHE	0	-0.072	-0.030	26.271	-0.005	-0.005	0.000	0.000	0.000	0.000
40	I	41	PHE	0	-0.034	-0.030	22.751	0.005	0.005	0.000	0.000	0.000	0.000
41	I	42	LEU	0	0.016	0.019	20.754	0.019	0.019	0.000	0.000	0.000	0.000
42	I	43	ARG	1	0.934	0.966	22.544	-0.153	-0.153	0.000	0.000	0.000	0.000
43	I	44	ASP	-1	-0.893	-0.935	24.526	0.199	0.199	0.000	0.000	0.000	0.000
44	I	45	TYR	0	-0.045	-0.033	19.970	0.006	0.006	0.000	0.000	0.000	0.000
45	I	46	ARG	1	0.966	1.002	10.699	-0.866	-0.866	0.000	0.000	0.000	0.000
46	I	47	VAL	0	-0.024	-0.033	16.539	0.050	0.050	0.000	0.000	0.000	0.000
47	I	48	VAL	0	0.034	-0.002	10.713	-0.004	-0.004	0.000	0.000	0.000	0.000
48	I	49	LEU	0	-0.036	-0.028	13.210	-0.047	-0.047	0.000	0.000	0.000	0.000
49	I	50	TYR	0	0.016	0.000	10.623	0.073	0.073	0.000	0.000	0.000	0.000
50	I	51	ASP	-1	-0.695	-0.836	12.453	0.053	0.053	0.000	0.000	0.000	0.000
51	I	52	LEU	0	-0.001	-0.019	12.783	0.004	0.004	0.000	0.000	0.000	0.000
52	I	53	VAL	0	0.054	0.021	12.564	-0.033	-0.033	0.000	0.000	0.000	0.000
53	I	54	CYS	0	-0.086	-0.027	14.831	-0.019	-0.019	0.000	0.000	0.000	0.000
54	I	55	ALA	0	0.021	0.017	17.106	0.000	0.000	0.000	0.000	0.000	0.000
55	I	56	GLY	0	0.016	-0.010	18.704	-0.024	-0.024	0.000	0.000	0.000	0.000
56	I	57	SER	0	-0.067	-0.046	17.043	-0.016	-0.016	0.000	0.000	0.000	0.000
57	I	58	VAL	0	-0.029	0.002	13.857	-0.030	-0.030	0.000	0.000	0.000	0.000
58	I	59	ASN	0	0.007	0.000	15.384	0.047	0.047	0.000	0.000	0.000	0.000
59	I	60	PRO	0	0.048	-0.001	16.580	-0.008	-0.008	0.000	0.000	0.000	0.000
60	I	61	ASP	-1	-0.925	-0.945	17.611	-0.289	-0.289	0.000	0.000	0.000	0.000
61	I	62	PHE	0	-0.063	-0.040	11.090	-0.039	-0.039	0.000	0.000	0.000	0.000
62	I	63	PHE	0	-0.044	-0.017	15.036	0.029	0.029	0.000	0.000	0.000	0.000
63	I	64	ASP	-1	-0.794	-0.892	16.836	-0.211	-0.211	0.000	0.000	0.000	0.000
64	I	65	PHE	0	0.046	0.004	18.467	0.026	0.026	0.000	0.000	0.000	0.000
65	I	66	ARG	1	0.838	0.932	15.988	0.218	0.218	0.000	0.000	0.000	0.000
66	I	67	ARG	1	0.837	0.916	11.375	0.049	0.049	0.000	0.000	0.000	0.000
67	I	68	TYR	0	-0.052	-0.065	12.236	-0.009	-0.009	0.000	0.000	0.000	0.000
68	I	69	THR	0	-0.005	0.005	18.792	0.013	0.013	0.000	0.000	0.000	0.000
69	I	70	THR	0	0.018	0.011	20.579	0.011	0.011	0.000	0.000	0.000	0.000
70	I	71	LEU	0	0.041	-0.010	19.140	-0.002	-0.002	0.000	0.000	0.000	0.000
71	I	72	ASP	-1	-0.888	-0.925	17.349	0.212	0.212	0.000	0.000	0.000	0.000
72	I	73	PRO	0	-0.025	-0.002	14.274	0.061	0.061	0.000	0.000	0.000	0.000
73	I	74	TYR	0	0.038	0.012	12.967	0.024	0.024	0.000	0.000	0.000	0.000
74	I	75	VAL	0	-0.018	-0.011	12.857	0.087	0.087	0.000	0.000	0.000	0.000
75	I	76	ASP	-1	-0.863	-0.915	10.997	0.485	0.485	0.000	0.000	0.000	0.000
76	I	77	ASP	-1	-0.816	-0.883	8.664	0.303	0.303	0.000	0.000	0.000	0.000
77	I	78	LEU	0	-0.024	-0.011	8.022	0.306	0.306	0.000	0.000	0.000	0.000
78	I	79	LEU	0	-0.005	-0.028	8.938	0.269	0.269	0.000	0.000	0.000	0.000
79	I	80	HIS	0	0.035	0.033	2.863	1.298	2.222	0.164	-0.406	-0.683	-0.003
80	I	81	ILE	0	-0.042	-0.023	4.419	2.089	2.298	-0.001	-0.023	-0.186	0.000
81	I	82	LEU	0	-0.028	-0.029	5.614	0.788	0.788	0.000	0.000	0.000	0.000
82	I	83	ASP	-1	-0.788	-0.879	6.131	2.264	2.264	0.000	0.000	0.000	0.000
83	I	84	ALA	0	-0.049	0.005	2.079	2.583	-0.951	10.002	-4.351	-2.116	-0.003
84	I	85	LEU	0	-0.090	-0.048	3.903	-2.722	-2.695	0.004	0.044	-0.074	0.000
85	I	86	GLY	0	-0.020	-0.001	6.479	-0.820	-0.820	0.000	0.000	0.000	0.000
86	I	87	ILE	0	-0.096	-0.041	8.797	-0.518	-0.518	0.000	0.000	0.000	0.000
87	I	88	ASP	-1	-0.873	-0.939	11.391	0.947	0.947	0.000	0.000	0.000	0.000
88	I	89	CYS	0	-0.018	-0.010	14.281	-0.131	-0.131	0.000	0.000	0.000	0.000
89	I	90	CYS	0	-0.056	-0.018	15.015	0.015	0.015	0.000	0.000	0.000	0.000
90	I	91	ALA	0	-0.013	0.018	17.074	-0.055	-0.055	0.000	0.000	0.000	0.000
91	I	92	TYR	0	0.024	-0.018	14.999	0.035	0.035	0.000	0.000	0.000	0.000
92	I	93	VAL	0	-0.015	-0.006	18.592	-0.049	-0.049	0.000	0.000	0.000	0.000
93	I	94	GLY	0	0.032	0.017	19.161	0.020	0.020	0.000	0.000	0.000	0.000
94	I	95	HIS	0	-0.008	-0.024	20.626	-0.019	-0.019	0.000	0.000	0.000	0.000
95	I	96	ALA	0	0.017	0.000	22.235	0.000	0.000	0.000	0.000	0.000	0.000
96	I	97	VAL	0	0.030	0.030	20.029	0.016	0.016	0.000	0.000	0.000	0.000
97	I	98	SER	0	0.062	0.008	17.922	0.034	0.034	0.000	0.000	0.000	0.000
98	I	99	ALA	0	-0.055	-0.008	19.381	0.045	0.045	0.000	0.000	0.000	0.000
99	I	100	MET	0	-0.024	0.006	21.549	0.022	0.022	0.000	0.000	0.000	0.000
100	I	101	ILE	0	0.040	0.018	15.364	0.012	0.012	0.000	0.000	0.000	0.000
101	I	102	GLY	0	0.057	0.028	17.459	0.051	0.051	0.000	0.000	0.000	0.000
102	I	103	ILE	0	-0.037	-0.020	18.475	0.029	0.029	0.000	0.000	0.000	0.000
103	I	104	LEU	0	0.015	0.003	18.852	0.013	0.013	0.000	0.000	0.000	0.000
104	I	105	ALA	0	0.051	0.019	14.865	0.016	0.016	0.000	0.000	0.000	0.000
105	I	106	SER	0	-0.096	-0.047	16.644	0.027	0.027	0.000	0.000	0.000	0.000
106	I	107	ILE	0	-0.010	-0.010	19.091	-0.012	-0.012	0.000	0.000	0.000	0.000
107	I	108	ARG	1	0.818	0.891	13.153	-0.491	-0.491	0.000	0.000	0.000	0.000
108	I	109	ARG	1	0.792	0.897	10.593	-1.296	-1.296	0.000	0.000	0.000	0.000
109	I	110	PRO	0	0.005	0.011	17.042	0.027	0.027	0.000	0.000	0.000	0.000
110	I	111	GLU	-1	-0.895	-0.964	16.151	0.663	0.663	0.000	0.000	0.000	0.000
111	I	112	LEU	0	0.009	0.026	11.862	-0.011	-0.011	0.000	0.000	0.000	0.000
112	I	113	PHE	0	-0.037	-0.021	14.550	0.010	0.010	0.000	0.000	0.000	0.000
113	I	114	SER	0	-0.032	-0.019	18.755	-0.064	-0.064	0.000	0.000	0.000	0.000
114	I	115	LYS	1	0.837	0.906	21.294	-0.308	-0.308	0.000	0.000	0.000	0.000
115	I	116	LEU	0	0.011	0.016	19.671	0.034	0.034	0.000	0.000	0.000	0.000
116	I	117	ILE	0	-0.034	-0.023	22.259	-0.035	-0.035	0.000	0.000	0.000	0.000
117	I	118	LEU	0	0.001	0.009	22.991	0.012	0.012	0.000	0.000	0.000	0.000
118	I	119	ILE	0	0.015	0.007	24.521	-0.019	-0.019	0.000	0.000	0.000	0.000
119	I	120	GLY	0	0.054	0.033	26.110	0.001	0.001	0.000	0.000	0.000	0.000
120	I	121	ALA	0	-0.025	-0.019	26.226	-0.003	-0.003	0.000	0.000	0.000	0.000
121	I	122	SER	0	0.061	0.009	27.404	-0.008	-0.008	0.000	0.000	0.000	0.000
122	I	123	PRO	0	-0.008	0.002	27.795	0.007	0.007	0.000	0.000	0.000	0.000
123	I	124	ARG	1	0.911	0.943	29.042	-0.074	-0.074	0.000	0.000	0.000	0.000
124	I	125	PHE	0	0.017	0.014	27.800	0.000	0.000	0.000	0.000	0.000	0.000
125	I	126	LEU	0	0.000	0.005	32.991	-0.003	-0.003	0.000	0.000	0.000	0.000
126	I	127	ASN	0	0.044	0.016	35.784	0.012	0.012	0.000	0.000	0.000	0.000
127	I	128	ASP	-1	-0.864	-0.915	37.922	0.067	0.067	0.000	0.000	0.000	0.000
128	I	129	GLU	-1	-0.896	-0.927	40.508	0.048	0.048	0.000	0.000	0.000	0.000
129	I	130	ASP	-1	-0.922	-0.955	41.867	0.061	0.061	0.000	0.000	0.000	0.000
130	I	131	TYR	0	-0.178	-0.103	33.429	0.010	0.010	0.000	0.000	0.000	0.000
131	I	132	HIS	0	0.004	-0.001	39.638	-0.004	-0.004	0.000	0.000	0.000	0.000
132	I	133	GLY	0	0.004	-0.020	35.820	0.006	0.006	0.000	0.000	0.000	0.000
133	I	134	GLY	0	-0.092	-0.052	35.494	0.003	0.003	0.000	0.000	0.000	0.000
134	I	135	PHE	0	-0.022	0.006	34.064	-0.003	-0.003	0.000	0.000	0.000	0.000
135	I	136	GLU	-1	-0.843	-0.915	38.139	0.045	0.045	0.000	0.000	0.000	0.000
136	I	137	GLN	0	0.025	-0.002	36.015	0.003	0.003	0.000	0.000	0.000	0.000
137	I	138	GLY	0	-0.015	-0.015	39.029	-0.003	-0.003	0.000	0.000	0.000	0.000
138	I	139	GLU	-1	-0.907	-0.966	39.167	0.037	0.037	0.000	0.000	0.000	0.000
139	I	140	ILE	0	0.051	0.022	33.726	-0.003	-0.003	0.000	0.000	0.000	0.000
140	I	141	GLU	-1	-0.904	-0.951	35.916	0.012	0.012	0.000	0.000	0.000	0.000
141	I	142	LYS	1	0.917	0.956	37.819	-0.020	-0.020	0.000	0.000	0.000	0.000
142	I	143	VAL	0	-0.009	0.013	33.555	-0.003	-0.003	0.000	0.000	0.000	0.000
143	I	144	PHE	0	0.023	0.002	30.997	-0.005	-0.005	0.000	0.000	0.000	0.000
144	I	145	SER	0	0.015	-0.002	34.694	-0.005	-0.005	0.000	0.000	0.000	0.000
145	I	146	ALA	0	-0.032	-0.005	37.437	-0.004	-0.004	0.000	0.000	0.000	0.000
146	I	147	MET	0	-0.067	-0.031	30.513	-0.004	-0.004	0.000	0.000	0.000	0.000
147	I	148	GLU	-1	-0.956	-0.983	33.749	-0.028	-0.028	0.000	0.000	0.000	0.000
148	I	149	ALA	0	-0.056	-0.008	35.115	-0.004	-0.004	0.000	0.000	0.000	0.000
149	I	150	ASN	0	-0.017	-0.022	37.776	-0.004	-0.004	0.000	0.000	0.000	0.000
150	I	151	TYR	0	0.072	0.041	28.026	0.005	0.005	0.000	0.000	0.000	0.000
151	I	152	GLU	-1	-0.907	-0.965	34.078	-0.015	-0.015	0.000	0.000	0.000	0.000
152	I	153	ALA	0	-0.028	-0.016	35.575	0.005	0.005	0.000	0.000	0.000	0.000
153	I	154	TRP	0	0.018	0.019	29.637	0.004	0.004	0.000	0.000	0.000	0.000
154	I	155	VAL	0	0.018	0.015	31.161	0.007	0.007	0.000	0.000	0.000	0.000
155	I	156	ASN	0	-0.015	-0.021	33.781	0.007	0.007	0.000	0.000	0.000	0.000
156	I	157	GLY	0	-0.015	0.004	36.929	0.002	0.002	0.000	0.000	0.000	0.000
157	I	158	PHE	0	-0.012	-0.009	29.761	0.006	0.006	0.000	0.000	0.000	0.000
158	I	159	ALA	0	0.025	0.009	32.763	0.007	0.007	0.000	0.000	0.000	0.000
159	I	160	PRO	0	-0.007	-0.007	33.759	0.006	0.006	0.000	0.000	0.000	0.000
160	I	161	LEU	0	-0.003	0.007	36.589	0.004	0.004	0.000	0.000	0.000	0.000
161	I	162	ALA	0	-0.030	-0.007	31.261	0.005	0.005	0.000	0.000	0.000	0.000
162	I	163	VAL	0	-0.038	-0.039	32.114	0.009	0.009	0.000	0.000	0.000	0.000
163	I	164	GLY	0	-0.009	0.013	34.054	0.005	0.005	0.000	0.000	0.000	0.000
164	I	165	ALA	0	-0.003	0.001	37.158	-0.004	-0.004	0.000	0.000	0.000	0.000
165	I	166	ASP	-1	-0.900	-0.952	38.281	0.033	0.033	0.000	0.000	0.000	0.000
166	I	167	VAL	0	-0.043	-0.021	35.453	0.000	0.000	0.000	0.000	0.000	0.000
167	I	168	PRO	0	0.052	0.013	36.287	0.000	0.000	0.000	0.000	0.000	0.000
168	I	169	ALA	0	-0.069	-0.044	34.312	-0.002	-0.002	0.000	0.000	0.000	0.000
169	I	170	ALA	0	0.053	0.026	31.924	-0.001	-0.001	0.000	0.000	0.000	0.000
170	I	171	VAL	0	0.038	0.034	31.715	0.000	0.000	0.000	0.000	0.000	0.000
171	I	172	ARG	1	0.974	0.978	32.842	-0.021	-0.021	0.000	0.000	0.000	0.000
172	I	173	GLU	-1	-0.963	-0.978	27.156	0.052	0.052	0.000	0.000	0.000	0.000
173	I	174	PHE	0	0.023	0.008	26.298	-0.002	-0.002	0.000	0.000	0.000	0.000
174	I	175	SER	0	0.018	-0.005	28.533	-0.005	-0.005	0.000	0.000	0.000	0.000
175	I	176	ARG	1	0.899	0.964	23.924	-0.016	-0.016	0.000	0.000	0.000	0.000
176	I	177	THR	0	0.001	-0.008	23.816	-0.007	-0.007	0.000	0.000	0.000	0.000
177	I	178	LEU	0	0.018	0.002	24.845	-0.006	-0.006	0.000	0.000	0.000	0.000
178	I	179	PHE	0	-0.047	-0.032	27.255	-0.008	-0.008	0.000	0.000	0.000	0.000
179	I	180	ASN	0	-0.074	-0.024	23.536	0.001	0.001	0.000	0.000	0.000	0.000
180	I	181	MET	0	-0.018	0.014	22.105	-0.007	-0.007	0.000	0.000	0.000	0.000
181	I	182	ARG	1	0.908	0.930	22.811	0.133	0.133	0.000	0.000	0.000	0.000
182	I	183	PRO	0	0.029	0.009	25.745	0.004	0.004	0.000	0.000	0.000	0.000
183	I	184	ASP	-1	-0.822	-0.894	25.893	-0.079	-0.079	0.000	0.000	0.000	0.000
184	I	185	ILE	0	0.020	0.020	20.720	0.006	0.006	0.000	0.000	0.000	0.000
185	I	186	THR	0	-0.034	-0.019	24.271	0.013	0.013	0.000	0.000	0.000	0.000
186	I	187	LEU	0	0.059	0.018	25.969	0.013	0.013	0.000	0.000	0.000	0.000
187	I	188	PHE	0	-0.037	-0.017	22.449	0.008	0.008	0.000	0.000	0.000	0.000
188	I	189	VAL	0	0.032	-0.010	21.124	0.011	0.011	0.000	0.000	0.000	0.000
189	I	190	SER	0	0.016	0.003	23.883	0.018	0.018	0.000	0.000	0.000	0.000
190	I	191	ARG	1	0.914	0.970	27.094	0.013	0.013	0.000	0.000	0.000	0.000
191	I	192	THR	0	-0.016	0.003	21.986	0.007	0.007	0.000	0.000	0.000	0.000
192	I	193	VAL	0	-0.041	-0.014	23.644	0.014	0.014	0.000	0.000	0.000	0.000
193	I	194	PHE	0	-0.038	-0.027	25.982	0.008	0.008	0.000	0.000	0.000	0.000
194	I	195	ASN	0	-0.042	-0.012	28.775	0.000	0.000	0.000	0.000	0.000	0.000
195	I	196	SER	0	-0.058	-0.014	26.058	0.006	0.006	0.000	0.000	0.000	0.000
196	I	197	ASP	-1	-0.780	-0.869	28.002	0.099	0.099	0.000	0.000	0.000	0.000
197	I	198	MET	0	-0.010	-0.008	22.878	0.005	0.005	0.000	0.000	0.000	0.000
198	I	199	ARG	1	0.775	0.846	27.729	-0.076	-0.076	0.000	0.000	0.000	0.000
199	I	200	GLY	0	-0.018	0.000	30.556	0.003	0.003	0.000	0.000	0.000	0.000
200	I	201	VAL	0	0.012	0.004	24.912	0.004	0.004	0.000	0.000	0.000	0.000
201	I	202	LEU	0	-0.013	0.000	27.087	0.016	0.016	0.000	0.000	0.000	0.000
202	I	203	GLY	0	0.063	0.034	28.484	0.011	0.011	0.000	0.000	0.000	0.000
203	I	204	LEU	0	-0.039	-0.034	26.043	0.001	0.001	0.000	0.000	0.000	0.000
204	I	205	VAL	0	-0.016	0.006	24.056	0.020	0.020	0.000	0.000	0.000	0.000
205	I	206	LYS	1	0.927	0.955	25.108	-0.229	-0.229	0.000	0.000	0.000	0.000
206	I	207	VAL	0	0.006	0.039	21.716	-0.011	-0.011	0.000	0.000	0.000	0.000
207	I	208	PRO	0	-0.023	-0.017	25.046	-0.020	-0.020	0.000	0.000	0.000	0.000
208	I	209	CYS	0	-0.009	0.013	25.394	0.030	0.030	0.000	0.000	0.000	0.000
209	I	210	HIS	0	-0.054	-0.044	26.662	-0.011	-0.011	0.000	0.000	0.000	0.000
210	I	211	ILE	0	-0.011	-0.026	27.504	0.009	0.009	0.000	0.000	0.000	0.000
211	I	212	PHE	0	-0.020	-0.018	28.316	-0.012	-0.012	0.000	0.000	0.000	0.000
212	I	213	GLN	0	0.023	0.008	30.207	0.010	0.010	0.000	0.000	0.000	0.000
213	I	214	THR	0	-0.058	-0.047	32.117	-0.002	-0.002	0.000	0.000	0.000	0.000
214	I	215	ALA	0	0.009	-0.001	34.790	-0.002	-0.002	0.000	0.000	0.000	0.000
215	I	216	ARG	1	0.877	0.918	37.438	-0.060	-0.060	0.000	0.000	0.000	0.000
216	I	217	ASP	-1	-0.730	-0.826	31.966	0.095	0.095	0.000	0.000	0.000	0.000
217	I	218	HIS	0	0.038	-0.005	32.284	0.004	0.004	0.000	0.000	0.000	0.000
218	I	219	SER	0	-0.047	-0.016	31.416	-0.001	-0.001	0.000	0.000	0.000	0.000
219	I	220	VAL	0	-0.008	-0.006	30.589	0.004	0.004	0.000	0.000	0.000	0.000
220	I	221	PRO	0	0.064	0.040	33.832	0.000	0.000	0.000	0.000	0.000	0.000
221	I	222	ALA	0	0.030	0.004	36.233	0.006	0.006	0.000	0.000	0.000	0.000
222	I	223	SER	0	-0.012	-0.015	37.378	0.006	0.006	0.000	0.000	0.000	0.000
223	I	224	VAL	0	0.076	0.043	32.374	0.004	0.004	0.000	0.000	0.000	0.000
224	I	225	ALA	0	0.026	0.020	33.075	0.009	0.009	0.000	0.000	0.000	0.000
225	I	226	THR	0	-0.037	-0.033	34.024	0.008	0.008	0.000	0.000	0.000	0.000
226	I	227	TYR	0	0.034	0.017	32.744	0.006	0.006	0.000	0.000	0.000	0.000
227	I	228	LEU	0	0.049	0.012	28.773	0.005	0.005	0.000	0.000	0.000	0.000
228	I	229	LYS	1	0.884	0.949	31.920	-0.110	-0.110	0.000	0.000	0.000	0.000
229	I	230	ASN	0	-0.034	-0.023	33.664	0.006	0.006	0.000	0.000	0.000	0.000
230	I	231	HIS	0	-0.018	0.001	32.871	-0.006	-0.006	0.000	0.000	0.000	0.000
231	I	232	LEU	0	-0.013	-0.016	26.684	0.005	0.005	0.000	0.000	0.000	0.000
232	I	233	GLY	0	0.014	0.011	29.329	-0.007	-0.007	0.000	0.000	0.000	0.000
233	I	234	GLY	0	0.000	0.021	29.025	-0.001	-0.001	0.000	0.000	0.000	0.000
234	I	235	LYS	1	0.912	0.956	30.027	-0.191	-0.191	0.000	0.000	0.000	0.000
235	I	236	ASN	0	0.010	-0.001	29.981	0.027	0.027	0.000	0.000	0.000	0.000
236	I	237	THR	0	-0.038	-0.017	31.281	-0.012	-0.012	0.000	0.000	0.000	0.000
237	I	238	VAL	0	0.002	0.014	31.779	0.009	0.009	0.000	0.000	0.000	0.000
238	I	239	HIS	0	-0.007	-0.004	31.495	0.005	0.005	0.000	0.000	0.000	0.000
239	I	240	TRP	0	0.011	0.000	33.929	0.001	0.001	0.000	0.000	0.000	0.000
240	I	241	LEU	0	-0.005	0.001	31.100	-0.004	-0.004	0.000	0.000	0.000	0.000
241	I	242	ASN	0	-0.017	-0.005	35.773	-0.007	-0.007	0.000	0.000	0.000	0.000
242	I	243	ILE	0	-0.023	-0.024	33.247	-0.002	-0.002	0.000	0.000	0.000	0.000
243	I	244	GLU	-1	-0.860	-0.923	36.696	0.060	0.060	0.000	0.000	0.000	0.000
244	I	245	GLY	0	0.067	0.040	34.885	-0.001	-0.001	0.000	0.000	0.000	0.000
245	I	246	HIS	1	0.811	0.925	27.683	-0.096	-0.096	0.000	0.000	0.000	0.000
246	I	247	LEU	0	-0.028	-0.008	26.983	0.013	0.013	0.000	0.000	0.000	0.000
247	I	248	PRO	0	0.034	0.031	28.937	-0.004	-0.004	0.000	0.000	0.000	0.000
248	I	249	HIS	0	0.014	-0.002	23.707	-0.007	-0.007	0.000	0.000	0.000	0.000
249	I	250	LEU	0	0.018	0.012	26.056	-0.002	-0.002	0.000	0.000	0.000	0.000
250	I	251	SER	0	-0.048	-0.024	29.278	-0.005	-0.005	0.000	0.000	0.000	0.000
251	I	252	ALA	0	0.002	-0.002	32.081	-0.006	-0.006	0.000	0.000	0.000	0.000
252	I	253	PRO	0	0.028	0.025	29.136	0.007	0.007	0.000	0.000	0.000	0.000
253	I	254	THR	0	0.023	-0.006	30.394	0.010	0.010	0.000	0.000	0.000	0.000
254	I	255	LEU	0	0.007	0.001	32.619	0.005	0.005	0.000	0.000	0.000	0.000
255	I	256	LEU	0	0.038	0.022	26.730	0.006	0.006	0.000	0.000	0.000	0.000
256	I	257	ALA	0	0.029	0.008	28.161	0.013	0.013	0.000	0.000	0.000	0.000
257	I	258	GLN	0	-0.062	-0.037	29.165	0.010	0.010	0.000	0.000	0.000	0.000
258	I	259	GLU	-1	-0.844	-0.916	31.440	0.141	0.141	0.000	0.000	0.000	0.000
259	I	260	LEU	0	0.003	0.013	24.858	0.008	0.008	0.000	0.000	0.000	0.000
260	I	261	ARG	1	0.958	0.987	27.729	-0.141	-0.141	0.000	0.000	0.000	0.000
261	I	262	ARG	1	0.908	0.958	28.991	-0.123	-0.123	0.000	0.000	0.000	0.000
262	I	263	ALA	0	0.021	0.013	28.065	0.004	0.004	0.000	0.000	0.000	0.000
263	I	264	LEU	0	-0.079	-0.035	23.300	0.012	0.012	0.000	0.000	0.000	0.000
264	I	265	SER	0	-0.049	-0.007	27.091	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:2:GLY)