FMO DATABASE

FMODB ID: G6211

Calculation Name: 3PG1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PG1

Chain ID: A

ChEMBL ID:

UniProt ID: Q4QHJ8

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	341
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5411786.590208
FMO2-HF: Nuclear repulsion	5273846.134956
FMO2-HF: Total energy	-137940.455252
FMO2-MP2: Total energy	-138340.095486

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:5:GLY)

Summations of interaction energy for fragment #1(A:5: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.
-5.061	-0.566	2.598	-3.301	-3.793	-0.012

Interaction energy analysis for fragmet #1(A:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.003

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	7	ALA	0	-0.027	-0.016	3.293	-2.455	-0.332	0.044	-1.093	-1.074	0.005
4	A	8	ALA	0	0.006	0.013	2.784	-1.092	-0.222	0.115	-0.310	-0.675	-0.001
5	A	9	MET	0	0.065	0.040	4.323	0.608	0.821	-0.001	-0.048	-0.165	0.000
6	A	10	ARG	1	0.867	0.919	6.707	-0.043	-0.043	0.000	0.000	0.000	0.000
7	A	11	ASP	-1	-0.847	-0.921	7.399	0.014	0.014	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.002	-0.001	8.539	0.101	0.101	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.000	0.001	10.417	0.124	0.124	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.010	-0.004	12.318	0.075	0.075	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.748	-0.827	12.381	-0.304	-0.304	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.023	0.000	13.764	0.029	0.029	0.000	0.000	0.000	0.000
13	A	17	HIS	0	-0.009	-0.003	16.374	0.037	0.037	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.057	-0.023	17.981	0.026	0.026	0.000	0.000	0.000	0.000
15	A	19	MET	0	-0.044	-0.019	17.511	0.009	0.009	0.000	0.000	0.000	0.000
16	A	20	GLN	0	-0.069	-0.025	20.905	0.013	0.013	0.000	0.000	0.000	0.000
17	A	21	SER	0	0.014	0.020	18.479	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	22	PRO	0	0.030	0.013	20.811	0.000	0.000	0.000	0.000	0.000	0.000
19	A	23	TYR	0	-0.068	-0.066	16.445	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	24	THR	0	-0.009	0.003	16.238	0.012	0.012	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.019	-0.025	9.641	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	26	GLN	0	-0.021	0.000	12.491	0.001	0.001	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.965	0.968	9.119	0.541	0.541	0.000	0.000	0.000	0.000
24	A	28	PHE	0	0.060	0.018	2.732	-2.022	-0.794	2.440	-1.826	-1.842	-0.016
25	A	29	ILE	0	-0.072	-0.015	6.070	0.351	0.351	0.000	0.000	0.000	0.000
26	A	30	SER	0	-0.014	-0.010	6.404	0.204	0.204	0.000	0.000	0.000	0.000
27	A	31	SER	0	0.014	-0.009	3.957	-0.571	-0.510	0.000	-0.024	-0.037	0.000
28	A	32	GLY	0	0.010	0.018	5.992	0.239	0.239	0.000	0.000	0.000	0.000
29	A	33	SER	0	-0.020	-0.001	8.824	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	34	TYR	0	-0.013	-0.035	11.051	0.003	0.003	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.036	0.018	10.026	0.046	0.046	0.000	0.000	0.000	0.000
32	A	36	ALA	0	-0.038	-0.001	5.538	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.018	0.005	7.046	0.168	0.168	0.000	0.000	0.000	0.000
34	A	38	CYS	0	-0.020	-0.009	6.794	-0.484	-0.484	0.000	0.000	0.000	0.000
35	A	39	ALA	0	0.022	0.021	8.622	0.177	0.177	0.000	0.000	0.000	0.000
36	A	40	GLY	0	-0.006	-0.014	11.622	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.032	-0.001	14.092	0.029	0.029	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.766	-0.888	17.908	-0.231	-0.231	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.024	-0.052	20.693	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.920	-0.922	23.727	-0.135	-0.135	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.058	-0.024	22.570	0.010	0.010	0.000	0.000	0.000	0.000
42	A	46	ILE	0	-0.023	-0.010	21.977	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	47	PRO	0	0.007	0.002	17.673	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	48	VAL	0	0.017	0.020	15.879	0.017	0.017	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.031	-0.015	13.186	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	50	ILE	0	0.024	-0.004	12.024	0.046	0.046	0.000	0.000	0.000	0.000
47	A	51	LYS	1	0.902	0.958	10.704	0.201	0.201	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.736	0.839	7.702	0.594	0.594	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.017	-0.020	10.335	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	54	PHE	0	0.015	0.003	10.237	0.049	0.049	0.000	0.000	0.000	0.000
51	A	55	ASN	0	0.022	0.008	11.020	0.037	0.037	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.001	-0.001	11.141	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	57	VAL	0	-0.006	0.004	11.738	0.035	0.035	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.012	0.004	14.282	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.871	-0.950	17.466	0.014	0.014	0.000	0.000	0.000	0.000
56	A	60	GLY	0	-0.020	0.003	18.122	0.007	0.007	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.889	0.937	17.695	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	62	THR	0	0.027	-0.003	13.245	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	63	VAL	0	-0.035	-0.006	15.598	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	64	ASN	0	0.055	0.044	15.365	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	65	ILE	0	-0.002	-0.008	12.967	0.011	0.011	0.000	0.000	0.000	0.000
62	A	66	LEU	0	0.056	0.015	17.261	0.015	0.015	0.000	0.000	0.000	0.000
63	A	67	SER	0	-0.014	-0.014	19.790	0.013	0.013	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.851	-0.921	20.671	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	69	SER	0	-0.053	-0.047	22.453	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.016	0.000	22.019	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.012	-0.016	17.511	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	72	CYS	0	-0.040	0.005	20.478	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	73	LYS	1	0.932	0.951	21.886	0.053	0.053	0.000	0.000	0.000	0.000
70	A	74	ARG	1	0.907	0.961	19.390	0.122	0.122	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.033	0.011	17.390	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	76	LEU	0	0.020	0.013	20.414	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	77	ARG	1	0.846	0.904	23.695	0.091	0.091	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.929	-0.959	18.284	-0.238	-0.238	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.004	-0.013	19.058	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.821	0.889	22.938	0.100	0.100	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.050	-0.017	25.365	0.005	0.005	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.021	-0.015	20.047	0.003	0.003	0.000	0.000	0.000	0.000
79	A	83	ASN	0	0.015	-0.005	24.618	0.000	0.000	0.000	0.000	0.000	0.000
80	A	84	HIS	0	-0.058	-0.016	26.878	0.006	0.006	0.000	0.000	0.000	0.000
81	A	85	PHE	0	-0.020	0.005	28.372	0.010	0.010	0.000	0.000	0.000	0.000
82	A	86	HIS	0	0.007	0.007	29.068	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	87	HIS	0	0.042	0.025	30.068	0.001	0.001	0.000	0.000	0.000	0.000
84	A	88	PRO	0	0.036	0.017	29.672	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	89	ASN	0	-0.040	-0.028	29.133	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	ILE	0	-0.073	-0.020	26.893	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.020	-0.014	19.459	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.062	0.030	24.145	0.004	0.004	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.065	-0.035	20.809	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.839	0.898	20.705	0.223	0.223	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.767	-0.876	20.272	-0.216	-0.216	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.070	-0.028	20.274	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	97	PHE	0	0.030	0.028	17.117	0.013	0.013	0.000	0.000	0.000	0.000
94	A	98	VAL	0	-0.016	-0.019	19.160	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	99	HIS	0	-0.037	-0.015	17.978	0.004	0.004	0.000	0.000	0.000	0.000
96	A	100	PHE	0	-0.013	-0.025	19.395	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.822	-0.919	18.961	-0.054	-0.054	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.939	-0.978	21.737	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	103	PRO	0	-0.016	0.001	21.703	0.001	0.001	0.000	0.000	0.000	0.000
100	A	104	ALA	0	-0.044	-0.031	20.005	0.008	0.008	0.000	0.000	0.000	0.000
101	A	105	MET	0	-0.009	0.003	16.074	0.007	0.007	0.000	0.000	0.000	0.000
102	A	106	HIS	0	-0.018	0.007	17.685	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.848	0.937	13.602	0.130	0.130	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.002	0.005	15.211	0.026	0.026	0.000	0.000	0.000	0.000
105	A	109	TYR	0	-0.050	-0.046	12.910	-0.049	-0.049	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.016	-0.020	15.156	0.047	0.047	0.000	0.000	0.000	0.000
107	A	111	VAL	0	0.055	0.039	15.324	-0.070	-0.070	0.000	0.000	0.000	0.000
108	A	112	THR	0	-0.007	0.005	16.602	0.038	0.038	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.834	-0.911	17.699	-0.229	-0.229	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.089	-0.047	14.180	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	115	MET	0	0.023	0.015	17.615	0.023	0.023	0.000	0.000	0.000	0.000
112	A	116	ARG	1	0.887	0.961	18.773	0.129	0.129	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.064	-0.044	19.854	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.777	-0.855	19.687	-0.178	-0.178	0.000	0.000	0.000	0.000
115	A	119	LEU	0	0.051	0.003	22.294	0.010	0.010	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.011	-0.004	22.378	0.013	0.013	0.000	0.000	0.000	0.000
117	A	121	GLN	0	-0.056	-0.050	18.436	0.017	0.017	0.000	0.000	0.000	0.000
118	A	122	VAL	0	-0.003	0.004	23.285	0.010	0.010	0.000	0.000	0.000	0.000
119	A	123	ILE	0	-0.019	-0.014	26.615	0.010	0.010	0.000	0.000	0.000	0.000
120	A	124	HIS	0	-0.084	-0.045	25.291	0.016	0.016	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.780	-0.844	25.962	-0.082	-0.082	0.000	0.000	0.000	0.000
122	A	126	GLN	0	-0.013	-0.027	27.673	0.003	0.003	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.814	0.888	26.484	0.092	0.092	0.000	0.000	0.000	0.000
124	A	128	ILE	0	-0.031	0.008	27.120	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.003	0.002	31.498	0.004	0.004	0.000	0.000	0.000	0.000
126	A	130	ILE	0	-0.004	0.003	30.615	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	131	SER	0	-0.001	-0.018	34.797	0.004	0.004	0.000	0.000	0.000	0.000
128	A	132	PRO	0	0.054	0.004	37.819	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	133	GLN	0	0.044	0.019	39.950	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	134	HIS	0	0.037	0.042	34.396	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	135	ILE	0	0.001	0.003	35.330	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	136	GLN	0	-0.039	-0.025	36.454	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	137	TYR	0	0.030	0.012	33.130	0.001	0.001	0.000	0.000	0.000	0.000
134	A	138	PHE	0	0.033	-0.009	31.166	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	139	MET	0	-0.025	-0.009	33.198	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	140	TYR	0	-0.035	-0.039	35.347	0.000	0.000	0.000	0.000	0.000	0.000
137	A	141	HIS	0	0.090	0.044	32.157	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.044	-0.021	30.032	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.042	-0.039	32.228	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	144	LEU	0	0.045	0.040	35.025	0.001	0.001	0.000	0.000	0.000	0.000
141	A	145	GLY	0	0.056	0.028	31.134	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.052	-0.037	30.928	0.000	0.000	0.000	0.000	0.000	0.000
143	A	147	HIS	0	-0.013	-0.009	33.203	0.002	0.002	0.000	0.000	0.000	0.000
144	A	148	VAL	0	0.059	0.035	32.724	0.003	0.003	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.026	-0.007	28.651	0.001	0.001	0.000	0.000	0.000	0.000
146	A	150	HIS	0	-0.098	-0.086	32.769	0.007	0.007	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.891	-0.947	35.958	-0.056	-0.056	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.030	0.035	33.949	0.003	0.003	0.000	0.000	0.000	0.000
149	A	153	GLY	0	-0.104	-0.059	35.434	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	VAL	0	-0.033	-0.013	29.476	0.001	0.001	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.052	-0.034	31.853	0.002	0.002	0.000	0.000	0.000	0.000
152	A	156	HIS	0	0.002	0.008	24.617	0.007	0.007	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.870	0.920	27.735	0.065	0.065	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.863	-0.917	23.446	-0.101	-0.101	0.000	0.000	0.000	0.000
155	A	159	LEU	0	0.034	0.044	25.315	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	160	HIS	0	-0.020	-0.022	21.186	0.013	0.013	0.000	0.000	0.000	0.000
157	A	161	PRO	0	0.014	-0.001	25.354	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.019	0.018	21.450	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	163	ASN	0	-0.013	-0.013	20.512	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.010	0.004	22.359	0.003	0.003	0.000	0.000	0.000	0.000
161	A	165	LEU	0	0.010	-0.013	19.850	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.021	-0.006	23.300	0.014	0.014	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.093	0.039	23.433	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.908	-0.974	23.151	-0.178	-0.178	0.000	0.000	0.000	0.000
165	A	169	ASN	0	-0.076	-0.056	25.775	0.004	0.004	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.075	-0.044	27.970	0.003	0.003	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.830	-0.883	28.409	-0.111	-0.111	0.000	0.000	0.000	0.000
168	A	172	ILE	0	-0.026	-0.012	27.361	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	173	THR	0	0.012	0.019	24.500	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	ILE	0	-0.034	-0.007	25.143	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	175	CYS	0	-0.011	-0.002	19.922	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.874	-0.947	19.083	-0.211	-0.211	0.000	0.000	0.000	0.000
173	A	177	PHE	0	0.008	0.011	21.638	0.012	0.012	0.000	0.000	0.000	0.000
174	A	178	ASN	0	-0.055	-0.028	20.273	0.011	0.011	0.000	0.000	0.000	0.000
175	A	179	LEU	0	-0.061	-0.018	18.610	0.012	0.012	0.000	0.000	0.000	0.000
176	A	195	HIS	0	0.111	0.063	24.909	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	196	ARG	1	0.865	0.892	25.720	0.039	0.039	0.000	0.000	0.000	0.000
178	A	197	TRP	0	-0.095	-0.060	27.888	0.002	0.002	0.000	0.000	0.000	0.000
179	A	198	TYR	0	-0.003	-0.023	26.726	0.001	0.001	0.000	0.000	0.000	0.000
180	A	199	ARG	1	0.786	0.894	25.760	0.078	0.078	0.000	0.000	0.000	0.000
181	A	200	ALA	0	0.076	0.034	32.241	0.004	0.004	0.000	0.000	0.000	0.000
182	A	201	PRO	0	0.016	0.017	35.749	0.001	0.001	0.000	0.000	0.000	0.000
183	A	202	GLU	-1	-0.705	-0.841	37.224	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	203	LEU	0	-0.050	-0.018	31.429	0.001	0.001	0.000	0.000	0.000	0.000
185	A	204	VAL	0	-0.045	-0.008	33.907	0.002	0.002	0.000	0.000	0.000	0.000
186	A	205	MET	0	-0.074	-0.022	35.288	0.004	0.004	0.000	0.000	0.000	0.000
187	A	206	GLN	0	-0.041	-0.023	34.078	0.002	0.002	0.000	0.000	0.000	0.000
188	A	207	PHE	0	-0.004	0.019	36.187	0.002	0.002	0.000	0.000	0.000	0.000
189	A	208	LYS	1	0.987	0.969	36.826	0.028	0.028	0.000	0.000	0.000	0.000
190	A	209	GLY	0	-0.040	-0.008	37.746	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	210	PHE	0	-0.008	-0.003	32.513	0.001	0.001	0.000	0.000	0.000	0.000
192	A	211	THR	0	0.052	0.013	37.573	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	212	LYS	1	0.977	0.989	35.415	0.059	0.059	0.000	0.000	0.000	0.000
194	A	213	LEU	0	0.002	0.008	36.084	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	214	VAL	0	-0.042	-0.024	32.839	0.001	0.001	0.000	0.000	0.000	0.000
196	A	215	ASP	-1	-0.696	-0.832	31.656	-0.083	-0.083	0.000	0.000	0.000	0.000
197	A	216	MET	0	-0.004	0.018	33.615	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	217	TRP	0	0.000	0.014	34.419	0.002	0.002	0.000	0.000	0.000	0.000
199	A	218	SER	0	-0.020	-0.024	30.636	0.001	0.001	0.000	0.000	0.000	0.000
200	A	219	ALA	0	0.043	0.028	32.502	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	220	GLY	0	0.051	0.032	33.779	0.000	0.000	0.000	0.000	0.000	0.000
202	A	221	CYS	0	-0.115	-0.058	32.890	0.003	0.003	0.000	0.000	0.000	0.000
203	A	222	VAL	0	-0.003	0.001	29.516	0.001	0.001	0.000	0.000	0.000	0.000
204	A	223	MET	0	0.037	0.024	32.233	0.000	0.000	0.000	0.000	0.000	0.000
205	A	224	ALA	0	-0.004	-0.013	35.491	0.002	0.002	0.000	0.000	0.000	0.000
206	A	225	GLU	-1	-0.832	-0.897	28.929	-0.073	-0.073	0.000	0.000	0.000	0.000
207	A	226	MET	0	-0.005	0.013	31.686	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	227	PHE	0	0.009	0.010	33.764	0.001	0.001	0.000	0.000	0.000	0.000
209	A	228	ASN	0	-0.047	-0.051	36.118	0.003	0.003	0.000	0.000	0.000	0.000
210	A	229	ARG	1	0.750	0.880	30.294	0.071	0.071	0.000	0.000	0.000	0.000
211	A	230	LYS	1	0.943	0.966	31.741	0.038	0.038	0.000	0.000	0.000	0.000
212	A	231	ALA	0	0.024	0.033	30.068	0.001	0.001	0.000	0.000	0.000	0.000
213	A	232	LEU	0	0.047	0.026	32.147	0.005	0.005	0.000	0.000	0.000	0.000
214	A	233	PHE	0	0.031	0.013	34.238	0.004	0.004	0.000	0.000	0.000	0.000
215	A	234	ARG	1	0.914	0.946	31.385	0.036	0.036	0.000	0.000	0.000	0.000
216	A	235	GLY	0	0.044	0.026	33.111	0.004	0.004	0.000	0.000	0.000	0.000
217	A	236	SER	0	-0.016	-0.009	31.378	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	237	THR	0	0.004	-0.012	32.013	0.002	0.002	0.000	0.000	0.000	0.000
219	A	238	PHE	0	0.069	0.025	34.289	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	239	TYR	0	0.040	-0.004	36.084	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	240	ASN	0	0.030	0.026	35.468	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	241	GLN	0	0.012	0.014	33.359	0.001	0.001	0.000	0.000	0.000	0.000
223	A	242	LEU	0	0.036	0.010	36.642	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	243	ASN	0	-0.048	-0.014	39.764	0.001	0.001	0.000	0.000	0.000	0.000
225	A	244	LYS	1	0.873	0.934	36.093	0.024	0.024	0.000	0.000	0.000	0.000
226	A	245	ILE	0	-0.003	0.008	36.509	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	246	VAL	0	0.026	0.014	40.464	0.000	0.000	0.000	0.000	0.000	0.000
228	A	247	GLU	-1	-0.878	-0.927	42.577	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	248	VAL	0	-0.071	-0.024	41.141	0.001	0.001	0.000	0.000	0.000	0.000
230	A	249	VAL	0	0.002	-0.017	42.443	0.000	0.000	0.000	0.000	0.000	0.000
231	A	250	GLY	0	0.028	0.031	45.294	0.000	0.000	0.000	0.000	0.000	0.000
232	A	251	THR	0	-0.042	-0.023	47.146	0.000	0.000	0.000	0.000	0.000	0.000
233	A	252	PRO	0	0.012	0.028	45.611	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	LYS	1	0.905	0.932	48.656	0.021	0.021	0.000	0.000	0.000	0.000
235	A	254	ILE	0	0.039	0.013	49.271	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	255	GLU	-1	-0.799	-0.909	49.964	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	256	ASP	-1	-0.808	-0.875	47.769	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	257	VAL	0	0.027	0.016	44.686	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	258	VAL	0	-0.035	0.010	45.324	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	259	MET	0	-0.029	-0.006	46.462	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	PHE	0	0.024	0.024	41.726	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	261	SER	0	0.011	-0.034	41.092	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	262	SER	0	-0.031	-0.016	38.983	0.002	0.002	0.000	0.000	0.000	0.000
244	A	263	PRO	0	0.006	-0.032	41.069	0.001	0.001	0.000	0.000	0.000	0.000
245	A	264	SER	0	0.045	0.025	39.242	0.001	0.001	0.000	0.000	0.000	0.000
246	A	265	ALA	0	0.006	0.014	39.277	0.001	0.001	0.000	0.000	0.000	0.000
247	A	266	ARG	1	0.881	0.941	41.039	0.022	0.022	0.000	0.000	0.000	0.000
248	A	267	ASP	-1	-0.824	-0.907	44.276	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	268	TYR	0	-0.095	-0.034	37.409	0.001	0.001	0.000	0.000	0.000	0.000
250	A	269	LEU	0	0.009	0.004	42.157	0.001	0.001	0.000	0.000	0.000	0.000
251	A	270	ARG	1	0.864	0.950	45.133	0.008	0.008	0.000	0.000	0.000	0.000
252	A	271	ASN	0	-0.019	-0.015	48.134	0.000	0.000	0.000	0.000	0.000	0.000
253	A	272	SER	0	-0.020	-0.005	45.957	0.000	0.000	0.000	0.000	0.000	0.000
254	A	273	LEU	0	0.011	0.015	48.318	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	274	SER	0	-0.003	-0.027	48.595	0.000	0.000	0.000	0.000	0.000	0.000
256	A	275	ASN	0	-0.044	-0.021	50.555	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	276	VAL	0	-0.005	0.006	47.989	0.001	0.001	0.000	0.000	0.000	0.000
258	A	277	PRO	0	0.009	0.008	50.859	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	278	ALA	0	0.055	0.024	48.616	0.000	0.000	0.000	0.000	0.000	0.000
260	A	279	ARG	1	0.823	0.916	42.765	0.027	0.027	0.000	0.000	0.000	0.000
261	A	280	ALA	0	0.003	0.009	48.701	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	281	TRP	0	0.127	0.026	41.556	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	282	THR	0	0.012	0.002	45.367	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	283	ALA	0	-0.019	-0.003	46.476	0.000	0.000	0.000	0.000	0.000	0.000
265	A	284	VAL	0	-0.066	-0.016	41.087	0.000	0.000	0.000	0.000	0.000	0.000
266	A	285	VAL	0	0.005	0.000	39.737	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	286	PRO	0	-0.003	0.001	41.584	0.000	0.000	0.000	0.000	0.000	0.000
268	A	287	THR	0	-0.030	-0.010	40.055	0.001	0.001	0.000	0.000	0.000	0.000
269	A	288	ALA	0	-0.019	0.012	41.831	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	289	ASP	-1	-0.819	-0.913	43.517	-0.040	-0.040	0.000	0.000	0.000	0.000
271	A	290	PRO	0	-0.002	-0.039	46.458	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	291	VAL	0	0.012	0.023	47.031	0.000	0.000	0.000	0.000	0.000	0.000
273	A	292	ALA	0	0.053	0.023	42.510	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	293	LEU	0	-0.077	-0.035	43.415	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	294	ASP	-1	-0.804	-0.867	45.206	-0.036	-0.036	0.000	0.000	0.000	0.000
276	A	295	LEU	0	0.011	0.023	40.944	0.000	0.000	0.000	0.000	0.000	0.000
277	A	296	ILE	0	0.013	-0.015	39.626	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	297	ALA	0	-0.026	-0.019	41.801	0.000	0.000	0.000	0.000	0.000	0.000
279	A	298	LYS	1	0.815	0.895	44.493	0.037	0.037	0.000	0.000	0.000	0.000
280	A	299	MET	0	-0.022	-0.004	36.959	0.000	0.000	0.000	0.000	0.000	0.000
281	A	300	LEU	0	-0.077	-0.035	37.232	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	301	GLU	-1	-0.835	-0.919	41.010	-0.030	-0.030	0.000	0.000	0.000	0.000
283	A	302	PHE	0	0.004	-0.012	41.898	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	303	ASN	0	-0.037	-0.053	42.353	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	304	PRO	0	0.008	0.002	40.783	0.000	0.000	0.000	0.000	0.000	0.000
286	A	305	GLN	0	-0.027	-0.023	42.815	0.000	0.000	0.000	0.000	0.000	0.000
287	A	306	ARG	1	0.845	0.913	46.061	0.029	0.029	0.000	0.000	0.000	0.000
288	A	307	ARG	1	0.699	0.834	38.507	0.046	0.046	0.000	0.000	0.000	0.000
289	A	308	ILE	0	-0.015	0.011	42.023	0.000	0.000	0.000	0.000	0.000	0.000
290	A	309	SER	0	0.045	0.014	41.715	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	310	THR	0	0.089	0.016	37.051	0.002	0.002	0.000	0.000	0.000	0.000
292	A	311	GLU	-1	-0.818	-0.876	40.104	-0.047	-0.047	0.000	0.000	0.000	0.000
293	A	312	GLN	0	-0.028	-0.033	43.032	0.002	0.002	0.000	0.000	0.000	0.000
294	A	313	ALA	0	-0.040	-0.019	40.789	0.001	0.001	0.000	0.000	0.000	0.000
295	A	314	LEU	0	0.016	0.002	38.330	0.001	0.001	0.000	0.000	0.000	0.000
296	A	315	ARG	1	0.849	0.918	42.220	0.047	0.047	0.000	0.000	0.000	0.000
297	A	316	HIS	0	-0.057	-0.015	44.627	0.001	0.001	0.000	0.000	0.000	0.000
298	A	317	PRO	0	0.043	0.005	46.072	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	318	TYR	0	-0.002	0.000	39.803	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	319	PHE	0	-0.016	-0.009	38.872	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	320	GLU	-1	-0.931	-0.955	43.788	-0.041	-0.041	0.000	0.000	0.000	0.000
302	A	321	SER	0	-0.046	-0.027	44.334	0.000	0.000	0.000	0.000	0.000	0.000
303	A	322	LEU	0	-0.091	-0.049	39.479	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	323	PHE	0	-0.003	-0.002	42.843	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	324	ASP	-1	-0.797	-0.886	43.573	-0.052	-0.052	0.000	0.000	0.000	0.000
306	A	325	PRO	0	-0.070	-0.042	43.881	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	326	LEU	0	0.008	0.002	43.726	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	327	ASP	-1	-0.800	-0.870	39.593	-0.072	-0.072	0.000	0.000	0.000	0.000
309	A	328	LEU	0	-0.111	-0.057	39.599	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	329	THR	0	-0.018	-0.027	41.341	0.001	0.001	0.000	0.000	0.000	0.000
311	A	330	GLU	-1	-0.945	-0.962	39.668	-0.067	-0.067	0.000	0.000	0.000	0.000
312	A	331	GLY	0	0.005	0.001	36.358	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	332	LEU	0	-0.060	-0.011	35.419	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	333	SER	0	-0.008	-0.019	33.059	0.000	0.000	0.000	0.000	0.000	0.000
315	A	334	GLU	-1	-0.931	-0.964	35.992	-0.064	-0.064	0.000	0.000	0.000	0.000
316	A	335	ARG	1	0.931	0.965	36.186	0.055	0.055	0.000	0.000	0.000	0.000
317	A	336	PHE	0	-0.001	0.011	29.099	0.000	0.000	0.000	0.000	0.000	0.000
318	A	337	HIS	0	-0.034	-0.022	34.164	0.008	0.008	0.000	0.000	0.000	0.000
319	A	338	PHE	0	0.011	0.007	27.457	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	339	ASP	-1	-0.820	-0.864	32.487	-0.049	-0.049	0.000	0.000	0.000	0.000
321	A	340	GLU	-1	-0.835	-0.931	30.512	-0.075	-0.075	0.000	0.000	0.000	0.000
322	A	341	SER	0	-0.076	-0.043	32.451	0.002	0.002	0.000	0.000	0.000	0.000
323	A	342	VAL	0	-0.002	0.009	29.603	0.003	0.003	0.000	0.000	0.000	0.000
324	A	343	THR	0	0.001	-0.015	29.932	0.000	0.000	0.000	0.000	0.000	0.000
325	A	344	ASP	-1	-0.786	-0.881	29.110	-0.042	-0.042	0.000	0.000	0.000	0.000
326	A	345	VAL	0	0.025	0.009	24.543	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	346	TYR	0	-0.002	-0.007	26.658	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	347	ASP	-1	-0.846	-0.910	28.936	-0.053	-0.053	0.000	0.000	0.000	0.000
329	A	348	MET	0	-0.053	-0.022	25.922	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	349	HIS	1	0.849	0.916	22.948	0.077	0.077	0.000	0.000	0.000	0.000
331	A	350	LYS	1	0.904	0.961	26.294	0.050	0.050	0.000	0.000	0.000	0.000
332	A	351	ILE	0	-0.004	0.004	28.302	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	352	PHE	0	0.034	0.009	21.423	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	353	THR	0	-0.004	-0.008	25.669	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	354	ALA	0	-0.002	-0.002	27.640	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	355	GLU	-1	-0.825	-0.896	26.454	-0.115	-0.115	0.000	0.000	0.000	0.000
337	A	356	VAL	0	-0.013	-0.008	23.868	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	357	GLU	-1	-0.943	-0.965	26.649	-0.093	-0.093	0.000	0.000	0.000	0.000
339	A	358	ARG	1	0.778	0.868	29.503	0.113	0.113	0.000	0.000	0.000	0.000
340	A	359	PHE	0	-0.070	-0.017	25.234	0.000	0.000	0.000	0.000	0.000	0.000
341	A	360	ASN	0	-0.030	-0.004	26.338	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:5:GLY)