FMO DATABASE

FMODB ID: 49NGN

Calculation Name: 5X5Y-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X5Y

Chain ID: G

ChEMBL ID:

UniProt ID: Q9HVV6

Base Structure: X-ray

Registration Date: 2023-06-21

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	354
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5007024.260683
FMO2-HF: Nuclear repulsion	4871141.345468
FMO2-HF: Total energy	-135882.915215
FMO2-MP2: Total energy	-136282.604914

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(G:1:MET)

Summations of interaction energy for fragment #1(G:1:MET)

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.
-10.44	-5.414	9.928	-3.782	-11.172	-0.004

Interaction energy analysis for fragmet #1(G:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.013

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	G	3	LYS	1	0.977	0.977	3.805	-5.381	-3.463	-0.023	-0.879	-1.016	0.001
4	G	4	LEU	0	0.097	0.038	2.536	-2.602	-2.479	4.693	-1.221	-3.595	-0.001
5	G	5	ASP	-1	-0.806	-0.859	2.973	-5.011	-3.834	0.055	-0.268	-0.964	0.000
6	G	6	ARG	1	0.970	0.976	4.442	-0.715	-0.517	0.000	-0.027	-0.170	0.000
7	G	7	TYR	0	-0.073	-0.038	6.916	-0.050	-0.050	0.000	0.000	0.000	0.000
8	G	8	ILE	0	0.038	0.010	3.997	-0.274	-0.122	0.000	-0.016	-0.136	0.000
9	G	9	GLY	0	0.033	0.014	7.596	0.029	0.029	0.000	0.000	0.000	0.000
10	G	10	VAL	0	0.006	-0.008	9.416	0.049	0.049	0.000	0.000	0.000	0.000
11	G	11	THR	0	-0.019	-0.012	10.810	0.025	0.025	0.000	0.000	0.000	0.000
12	G	12	VAL	0	0.007	-0.012	10.586	0.017	0.017	0.000	0.000	0.000	0.000
13	G	13	PHE	0	-0.013	0.005	13.073	0.030	0.030	0.000	0.000	0.000	0.000
14	G	14	VAL	0	0.028	0.005	15.135	0.019	0.019	0.000	0.000	0.000	0.000
15	G	15	ALA	0	-0.011	0.008	15.953	0.016	0.016	0.000	0.000	0.000	0.000
16	G	16	ILE	0	-0.013	-0.011	15.616	0.010	0.010	0.000	0.000	0.000	0.000
17	G	17	LEU	0	-0.034	-0.002	18.918	0.018	0.018	0.000	0.000	0.000	0.000
18	G	18	ALA	0	0.010	0.008	20.885	0.013	0.013	0.000	0.000	0.000	0.000
19	G	19	VAL	0	-0.033	-0.013	20.939	0.009	0.009	0.000	0.000	0.000	0.000
20	G	20	LEU	0	0.014	-0.001	23.018	0.007	0.007	0.000	0.000	0.000	0.000
21	G	21	GLY	0	0.008	0.012	24.988	0.009	0.009	0.000	0.000	0.000	0.000
22	G	22	VAL	0	-0.007	-0.007	26.493	0.007	0.007	0.000	0.000	0.000	0.000
23	G	23	ILE	0	-0.034	-0.022	26.440	0.004	0.004	0.000	0.000	0.000	0.000
24	G	24	LEU	0	0.013	0.017	28.828	0.004	0.004	0.000	0.000	0.000	0.000
25	G	25	GLY	0	0.026	0.014	30.768	0.006	0.006	0.000	0.000	0.000	0.000
26	G	26	LEU	0	-0.012	-0.016	30.901	0.004	0.004	0.000	0.000	0.000	0.000
27	G	27	ALA	0	-0.006	0.002	32.976	0.003	0.003	0.000	0.000	0.000	0.000
28	G	28	LEU	0	0.004	-0.010	34.131	0.003	0.003	0.000	0.000	0.000	0.000
29	G	29	LEU	0	-0.033	0.000	36.507	0.004	0.004	0.000	0.000	0.000	0.000
30	G	30	PHE	0	0.003	-0.021	36.642	0.003	0.003	0.000	0.000	0.000	0.000
31	G	31	ALA	0	-0.007	0.008	38.957	0.001	0.001	0.000	0.000	0.000	0.000
32	G	32	PHE	0	-0.010	-0.013	40.749	0.003	0.003	0.000	0.000	0.000	0.000
33	G	33	ILE	0	-0.061	-0.035	41.218	0.002	0.002	0.000	0.000	0.000	0.000
34	G	34	ASP	-1	-0.954	-0.970	43.446	-0.051	-0.051	0.000	0.000	0.000	0.000
35	G	35	GLU	-1	-0.919	-0.965	44.264	-0.046	-0.046	0.000	0.000	0.000	0.000
36	G	36	LEU	0	-0.056	-0.033	46.805	0.003	0.003	0.000	0.000	0.000	0.000
37	G	37	ASN	0	-0.082	-0.033	49.008	0.004	0.004	0.000	0.000	0.000	0.000
38	G	38	ASP	-1	-0.821	-0.911	50.508	-0.039	-0.039	0.000	0.000	0.000	0.000
39	G	39	ILE	0	-0.090	-0.024	51.621	0.001	0.001	0.000	0.000	0.000	0.000
40	G	40	SER	0	0.064	0.035	54.423	0.001	0.001	0.000	0.000	0.000	0.000
41	G	41	ALA	0	-0.058	-0.036	57.201	0.001	0.001	0.000	0.000	0.000	0.000
42	G	42	SER	0	-0.013	0.009	56.848	0.001	0.001	0.000	0.000	0.000	0.000
43	G	43	TYR	0	0.035	-0.016	52.634	0.001	0.001	0.000	0.000	0.000	0.000
44	G	44	GLY	0	0.055	0.035	52.331	-0.001	-0.001	0.000	0.000	0.000	0.000
45	G	45	ILE	0	0.041	0.027	48.156	-0.001	-0.001	0.000	0.000	0.000	0.000
46	G	46	GLY	0	-0.002	0.002	47.953	-0.001	-0.001	0.000	0.000	0.000	0.000
47	G	47	ASP	-1	-0.841	-0.932	47.657	-0.033	-0.033	0.000	0.000	0.000	0.000
48	G	48	ALA	0	0.049	0.036	46.380	-0.002	-0.002	0.000	0.000	0.000	0.000
49	G	49	LEU	0	-0.021	-0.018	42.404	-0.003	-0.003	0.000	0.000	0.000	0.000
50	G	50	ARG	1	0.842	0.916	42.765	0.024	0.024	0.000	0.000	0.000	0.000
51	G	51	PHE	0	0.040	0.030	43.002	-0.003	-0.003	0.000	0.000	0.000	0.000
52	G	52	ILE	0	0.023	0.006	39.186	-0.004	-0.004	0.000	0.000	0.000	0.000
53	G	53	PHE	0	-0.019	-0.013	36.881	-0.004	-0.004	0.000	0.000	0.000	0.000
54	G	54	LEU	0	-0.061	-0.022	38.103	-0.002	-0.002	0.000	0.000	0.000	0.000
55	G	55	THR	0	0.008	0.012	38.237	-0.005	-0.005	0.000	0.000	0.000	0.000
56	G	56	ALA	0	-0.006	0.007	34.293	-0.007	-0.007	0.000	0.000	0.000	0.000
57	G	57	PRO	0	-0.016	-0.019	32.536	-0.008	-0.008	0.000	0.000	0.000	0.000
58	G	58	ARG	1	0.776	0.870	32.319	0.075	0.075	0.000	0.000	0.000	0.000
59	G	59	ARG	1	0.919	0.947	32.643	0.060	0.060	0.000	0.000	0.000	0.000
60	G	60	ALA	0	0.006	0.001	28.464	-0.009	-0.009	0.000	0.000	0.000	0.000
61	G	61	TYR	0	-0.014	-0.020	27.315	-0.010	-0.010	0.000	0.000	0.000	0.000
62	G	62	ASP	-1	-0.849	-0.929	28.116	-0.122	-0.122	0.000	0.000	0.000	0.000
63	G	63	MET	0	-0.045	-0.026	27.464	-0.007	-0.007	0.000	0.000	0.000	0.000
64	G	64	LEU	0	-0.007	0.017	22.415	-0.013	-0.013	0.000	0.000	0.000	0.000
65	G	65	PRO	0	0.004	-0.002	22.729	-0.021	-0.021	0.000	0.000	0.000	0.000
66	G	66	MET	0	0.014	0.005	22.326	-0.024	-0.024	0.000	0.000	0.000	0.000
67	G	67	ALA	0	0.012	0.003	22.803	-0.009	-0.009	0.000	0.000	0.000	0.000
68	G	68	ALA	0	0.037	0.023	18.764	-0.013	-0.013	0.000	0.000	0.000	0.000
69	G	69	LEU	0	0.006	-0.001	17.997	-0.038	-0.038	0.000	0.000	0.000	0.000
70	G	70	ILE	0	0.008	-0.007	18.620	-0.019	-0.019	0.000	0.000	0.000	0.000
71	G	71	GLY	0	0.049	0.026	18.482	0.003	0.003	0.000	0.000	0.000	0.000
72	G	72	CYS	0	-0.035	-0.021	14.173	-0.030	-0.030	0.000	0.000	0.000	0.000
73	G	73	LEU	0	-0.065	-0.021	14.529	-0.031	-0.031	0.000	0.000	0.000	0.000
74	G	74	VAL	0	0.019	0.018	17.009	0.014	0.014	0.000	0.000	0.000	0.000
75	G	75	GLY	0	0.013	0.017	13.497	0.025	0.025	0.000	0.000	0.000	0.000
76	G	76	LEU	0	0.014	-0.001	9.025	-0.006	-0.006	0.000	0.000	0.000	0.000
77	G	77	GLY	0	0.009	0.001	12.534	0.018	0.018	0.000	0.000	0.000	0.000
78	G	78	THR	0	-0.035	-0.021	15.521	0.034	0.034	0.000	0.000	0.000	0.000
79	G	79	LEU	0	0.023	0.015	8.140	-0.004	-0.004	0.000	0.000	0.000	0.000
80	G	80	ALA	0	-0.075	-0.048	12.256	0.029	0.029	0.000	0.000	0.000	0.000
81	G	81	SER	0	-0.059	-0.041	13.376	0.033	0.033	0.000	0.000	0.000	0.000
82	G	82	ASN	0	-0.047	-0.016	14.420	0.010	0.010	0.000	0.000	0.000	0.000
83	G	83	SER	0	-0.024	-0.018	14.324	0.030	0.030	0.000	0.000	0.000	0.000
84	G	84	GLU	-1	-0.754	-0.845	9.714	0.099	0.099	0.000	0.000	0.000	0.000
85	G	85	LEU	0	-0.005	-0.013	7.431	-0.058	-0.058	0.000	0.000	0.000	0.000
86	G	86	THR	0	-0.012	-0.012	8.882	-0.079	-0.079	0.000	0.000	0.000	0.000
87	G	87	ILE	0	0.042	0.016	8.999	-0.008	-0.008	0.000	0.000	0.000	0.000
88	G	88	MET	0	-0.035	0.004	4.272	-0.768	-0.450	0.013	-0.091	-0.240	-0.001
89	G	89	ARG	1	0.847	0.903	6.046	0.478	0.478	0.000	0.000	0.000	0.000
90	G	90	ALA	0	-0.061	-0.009	7.977	0.051	0.051	0.000	0.000	0.000	0.000
91	G	91	ALA	0	0.029	0.015	7.636	0.071	0.071	0.000	0.000	0.000	0.000
92	G	92	GLY	0	0.016	0.016	8.444	0.190	0.190	0.000	0.000	0.000	0.000
93	G	93	VAL	0	-0.074	-0.022	2.453	-0.772	-0.627	1.754	-0.298	-1.602	-0.004
94	G	94	SER	0	0.039	0.009	5.128	-0.210	-0.165	-0.001	-0.001	-0.042	0.000
95	G	95	LEU	0	0.075	0.023	5.777	-0.352	-0.352	0.000	0.000	0.000	0.000
96	G	96	SER	0	0.043	0.011	7.982	-0.065	-0.065	0.000	0.000	0.000	0.000
97	G	97	ARG	1	0.806	0.892	2.312	2.047	2.781	3.439	-0.964	-3.209	0.001
98	G	98	ILE	0	0.059	0.027	4.586	-0.452	-0.300	-0.001	-0.009	-0.143	0.000
99	G	99	VAL	0	0.031	0.017	5.860	0.186	0.186	0.000	0.000	0.000	0.000
100	G	100	TRP	0	0.036	0.008	6.739	0.133	0.133	0.000	0.000	0.000	0.000
101	G	101	ALA	0	-0.045	-0.033	4.272	0.025	0.089	-0.001	-0.008	-0.055	0.000
102	G	102	VAL	0	-0.004	0.004	6.442	0.265	0.265	0.000	0.000	0.000	0.000
103	G	103	MET	0	0.010	0.016	9.556	0.139	0.139	0.000	0.000	0.000	0.000
104	G	104	LYS	1	0.871	0.935	6.319	1.653	1.653	0.000	0.000	0.000	0.000
105	G	105	PRO	0	0.007	0.007	10.331	0.100	0.100	0.000	0.000	0.000	0.000
106	G	106	MET	0	0.024	0.028	13.480	0.062	0.062	0.000	0.000	0.000	0.000
107	G	107	LEU	0	-0.009	-0.022	14.180	0.049	0.049	0.000	0.000	0.000	0.000
108	G	108	VAL	0	-0.011	-0.002	15.019	0.045	0.045	0.000	0.000	0.000	0.000
109	G	109	LEU	0	0.006	-0.005	17.249	0.040	0.040	0.000	0.000	0.000	0.000
110	G	110	MET	0	-0.028	0.004	19.294	0.028	0.028	0.000	0.000	0.000	0.000
111	G	111	LEU	0	-0.019	-0.014	18.637	0.021	0.021	0.000	0.000	0.000	0.000
112	G	112	ALA	0	-0.006	-0.003	21.361	0.022	0.022	0.000	0.000	0.000	0.000
113	G	113	GLY	0	0.029	0.007	22.960	0.020	0.020	0.000	0.000	0.000	0.000
114	G	114	ILE	0	-0.005	-0.008	24.828	0.015	0.015	0.000	0.000	0.000	0.000
115	G	115	LEU	0	-0.004	0.009	25.466	0.012	0.012	0.000	0.000	0.000	0.000
116	G	116	VAL	0	-0.003	0.006	26.785	0.013	0.013	0.000	0.000	0.000	0.000
117	G	117	GLY	0	0.021	0.005	28.838	0.010	0.010	0.000	0.000	0.000	0.000
118	G	118	GLU	-1	-0.834	-0.927	30.745	-0.096	-0.096	0.000	0.000	0.000	0.000
119	G	119	TYR	0	-0.015	-0.014	30.898	0.006	0.006	0.000	0.000	0.000	0.000
120	G	120	VAL	0	-0.022	-0.012	32.526	0.008	0.008	0.000	0.000	0.000	0.000
121	G	121	ALA	0	0.008	0.035	33.377	0.006	0.006	0.000	0.000	0.000	0.000
122	G	122	PRO	0	0.010	0.009	35.212	0.005	0.005	0.000	0.000	0.000	0.000
123	G	123	TRP	0	0.001	0.005	36.355	0.004	0.004	0.000	0.000	0.000	0.000
124	G	124	THR	0	-0.025	-0.028	36.978	0.003	0.003	0.000	0.000	0.000	0.000
125	G	125	GLU	-1	-0.701	-0.828	38.566	-0.066	-0.066	0.000	0.000	0.000	0.000
126	G	126	ASN	0	-0.025	-0.011	40.421	0.003	0.003	0.000	0.000	0.000	0.000
127	G	127	ILE	0	-0.017	-0.008	42.794	0.003	0.003	0.000	0.000	0.000	0.000
128	G	128	ALA	0	-0.010	0.006	41.831	0.003	0.003	0.000	0.000	0.000	0.000
129	G	129	GLN	0	-0.020	-0.029	42.085	0.005	0.005	0.000	0.000	0.000	0.000
130	G	130	SER	0	-0.045	-0.018	45.836	0.002	0.002	0.000	0.000	0.000	0.000
131	G	131	GLY	0	-0.015	-0.010	47.808	0.002	0.002	0.000	0.000	0.000	0.000
132	G	132	ARG	1	0.899	0.948	46.094	0.048	0.048	0.000	0.000	0.000	0.000
133	G	133	ALA	0	-0.004	-0.003	49.075	0.001	0.001	0.000	0.000	0.000	0.000
134	G	134	LEU	0	-0.058	-0.031	51.346	0.002	0.002	0.000	0.000	0.000	0.000
135	G	135	ALA	0	-0.009	0.003	52.524	0.002	0.002	0.000	0.000	0.000	0.000
136	G	136	GLN	0	-0.025	-0.001	50.790	0.000	0.000	0.000	0.000	0.000	0.000
137	G	137	GLY	0	-0.001	-0.015	54.090	0.001	0.001	0.000	0.000	0.000	0.000
138	G	138	GLY	0	-0.018	0.008	55.368	-0.001	-0.001	0.000	0.000	0.000	0.000
139	G	139	GLY	0	-0.065	-0.041	56.224	0.001	0.001	0.000	0.000	0.000	0.000
140	G	140	ASP	-1	-0.869	-0.926	59.134	-0.028	-0.028	0.000	0.000	0.000	0.000
141	G	141	SER	0	-0.055	-0.027	60.089	-0.001	-0.001	0.000	0.000	0.000	0.000
142	G	142	GLN	0	-0.032	-0.012	60.502	-0.002	-0.002	0.000	0.000	0.000	0.000
143	G	143	SER	0	0.038	0.020	54.262	0.000	0.000	0.000	0.000	0.000	0.000
144	G	144	SER	0	0.032	0.021	53.094	-0.001	-0.001	0.000	0.000	0.000	0.000
145	G	145	LYS	1	0.947	0.963	45.476	0.061	0.061	0.000	0.000	0.000	0.000
146	G	146	ARG	1	0.872	0.931	48.970	0.054	0.054	0.000	0.000	0.000	0.000
147	G	147	GLY	0	0.091	0.068	53.720	-0.001	-0.001	0.000	0.000	0.000	0.000
148	G	148	LEU	0	-0.022	-0.004	56.440	0.000	0.000	0.000	0.000	0.000	0.000
149	G	149	TRP	0	0.028	0.011	58.083	0.002	0.002	0.000	0.000	0.000	0.000
150	G	150	HIS	0	0.002	-0.003	61.778	-0.002	-0.002	0.000	0.000	0.000	0.000
151	G	151	ARG	1	0.909	0.958	63.688	0.033	0.033	0.000	0.000	0.000	0.000
152	G	152	GLN	0	0.031	0.022	67.075	-0.001	-0.001	0.000	0.000	0.000	0.000
153	G	153	GLY	0	0.023	0.008	68.828	0.001	0.001	0.000	0.000	0.000	0.000
154	G	154	ARG	1	0.921	0.956	72.576	0.024	0.024	0.000	0.000	0.000	0.000
155	G	155	GLU	-1	-0.856	-0.927	68.747	-0.028	-0.028	0.000	0.000	0.000	0.000
156	G	156	TYR	0	-0.033	-0.029	68.002	-0.001	-0.001	0.000	0.000	0.000	0.000
157	G	157	ILE	0	0.012	0.004	62.442	0.001	0.001	0.000	0.000	0.000	0.000
158	G	158	HIS	0	0.004	0.005	59.138	-0.002	-0.002	0.000	0.000	0.000	0.000
159	G	159	ILE	0	-0.032	-0.016	56.205	0.001	0.001	0.000	0.000	0.000	0.000
160	G	160	ASN	0	-0.009	-0.012	55.865	-0.001	-0.001	0.000	0.000	0.000	0.000
161	G	161	ALA	0	-0.009	-0.023	51.344	-0.002	-0.002	0.000	0.000	0.000	0.000
162	G	162	VAL	0	0.011	0.011	51.508	0.002	0.002	0.000	0.000	0.000	0.000
163	G	163	GLN	0	0.036	0.017	47.320	-0.004	-0.004	0.000	0.000	0.000	0.000
164	G	164	PRO	0	-0.019	-0.015	45.129	0.001	0.001	0.000	0.000	0.000	0.000
165	G	165	ASN	0	-0.049	-0.036	45.302	-0.002	-0.002	0.000	0.000	0.000	0.000
166	G	166	GLY	0	0.040	0.035	48.626	0.001	0.001	0.000	0.000	0.000	0.000
167	G	167	VAL	0	-0.056	-0.012	50.873	0.002	0.002	0.000	0.000	0.000	0.000
168	G	168	LEU	0	-0.025	-0.007	52.947	-0.002	-0.002	0.000	0.000	0.000	0.000
169	G	169	TYR	0	-0.017	-0.024	50.525	0.003	0.003	0.000	0.000	0.000	0.000
170	G	170	GLY	0	0.007	0.010	55.820	-0.001	-0.001	0.000	0.000	0.000	0.000
171	G	171	VAL	0	0.018	0.011	58.946	-0.001	-0.001	0.000	0.000	0.000	0.000
172	G	172	THR	0	-0.018	-0.005	61.549	0.002	0.002	0.000	0.000	0.000	0.000
173	G	173	ARG	1	0.905	0.955	64.851	0.028	0.028	0.000	0.000	0.000	0.000
174	G	174	TYR	0	-0.015	-0.005	66.718	0.002	0.002	0.000	0.000	0.000	0.000
175	G	175	ARG	1	0.851	0.902	70.613	0.023	0.023	0.000	0.000	0.000	0.000
176	G	176	PHE	0	-0.037	-0.016	73.044	0.001	0.001	0.000	0.000	0.000	0.000
177	G	177	ASP	-1	-0.786	-0.892	76.737	-0.021	-0.021	0.000	0.000	0.000	0.000
178	G	178	GLU	-1	-0.982	-1.009	79.545	-0.023	-0.023	0.000	0.000	0.000	0.000
179	G	179	GLN	0	-0.039	-0.018	81.493	0.000	0.000	0.000	0.000	0.000	0.000
180	G	180	ARG	1	0.896	0.947	78.954	0.023	0.023	0.000	0.000	0.000	0.000
181	G	181	GLY	0	0.026	0.035	78.957	0.000	0.000	0.000	0.000	0.000	0.000
182	G	182	LEU	0	-0.014	-0.020	74.020	0.000	0.000	0.000	0.000	0.000	0.000
183	G	183	GLU	-1	-0.778	-0.871	77.252	-0.022	-0.022	0.000	0.000	0.000	0.000
184	G	184	SER	0	-0.056	-0.050	73.911	0.000	0.000	0.000	0.000	0.000	0.000
185	G	185	ALA	0	0.008	0.035	71.162	-0.001	-0.001	0.000	0.000	0.000	0.000
186	G	186	SER	0	-0.027	-0.018	69.005	0.001	0.001	0.000	0.000	0.000	0.000
187	G	187	PHE	0	0.029	0.013	60.545	-0.001	-0.001	0.000	0.000	0.000	0.000
188	G	188	ALA	0	0.058	0.035	62.219	0.001	0.001	0.000	0.000	0.000	0.000
189	G	189	LYS	1	0.863	0.943	58.590	0.024	0.024	0.000	0.000	0.000	0.000
190	G	190	ARG	1	0.923	0.962	55.041	0.031	0.031	0.000	0.000	0.000	0.000
191	G	191	ALA	0	0.010	0.016	57.018	0.002	0.002	0.000	0.000	0.000	0.000
192	G	192	ARG	1	0.859	0.914	52.462	0.036	0.036	0.000	0.000	0.000	0.000
193	G	193	PHE	0	0.042	0.023	55.680	0.001	0.001	0.000	0.000	0.000	0.000
194	G	194	GLU	-1	-0.848	-0.928	56.434	-0.037	-0.037	0.000	0.000	0.000	0.000
195	G	195	THR	0	-0.051	-0.039	57.952	0.001	0.001	0.000	0.000	0.000	0.000
196	G	196	ASP	-1	-0.885	-0.932	59.614	-0.035	-0.035	0.000	0.000	0.000	0.000
197	G	197	HIS	0	-0.030	0.004	62.528	0.001	0.001	0.000	0.000	0.000	0.000
198	G	198	TRP	0	-0.008	-0.016	56.179	-0.001	-0.001	0.000	0.000	0.000	0.000
199	G	199	GLN	0	-0.026	-0.023	60.778	0.003	0.003	0.000	0.000	0.000	0.000
200	G	200	LEU	0	-0.051	-0.028	60.830	-0.001	-0.001	0.000	0.000	0.000	0.000
201	G	201	GLU	-1	-0.771	-0.880	57.610	-0.032	-0.032	0.000	0.000	0.000	0.000
202	G	202	GLU	-1	-0.894	-0.932	60.172	-0.025	-0.025	0.000	0.000	0.000	0.000
203	G	203	VAL	0	0.057	0.024	63.093	0.000	0.000	0.000	0.000	0.000	0.000
204	G	204	THR	0	-0.068	-0.043	65.822	0.001	0.001	0.000	0.000	0.000	0.000
205	G	205	THR	0	-0.055	-0.025	68.545	-0.001	-0.001	0.000	0.000	0.000	0.000
206	G	206	THR	0	-0.008	-0.008	71.516	0.001	0.001	0.000	0.000	0.000	0.000
207	G	207	LEU	0	0.017	0.004	74.186	0.000	0.000	0.000	0.000	0.000	0.000
208	G	208	LEU	0	-0.019	-0.004	77.571	0.001	0.001	0.000	0.000	0.000	0.000
209	G	209	HIS	0	-0.004	-0.010	81.102	0.000	0.000	0.000	0.000	0.000	0.000
210	G	210	PRO	0	0.056	0.045	83.695	0.000	0.000	0.000	0.000	0.000	0.000
211	G	211	ARG	1	0.808	0.839	81.311	0.018	0.018	0.000	0.000	0.000	0.000
212	G	212	GLU	-1	-0.745	-0.837	81.328	-0.017	-0.017	0.000	0.000	0.000	0.000
213	G	213	LYS	1	0.761	0.906	77.267	0.019	0.019	0.000	0.000	0.000	0.000
214	G	214	ARG	1	0.990	0.992	78.306	0.016	0.016	0.000	0.000	0.000	0.000
215	G	215	SER	0	-0.006	-0.013	74.663	0.000	0.000	0.000	0.000	0.000	0.000
216	G	216	GLU	-1	-0.854	-0.898	73.471	-0.020	-0.020	0.000	0.000	0.000	0.000
217	G	217	VAL	0	0.026	-0.009	68.661	-0.001	-0.001	0.000	0.000	0.000	0.000
218	G	218	VAL	0	-0.005	0.010	68.434	0.001	0.001	0.000	0.000	0.000	0.000
219	G	219	LYS	1	0.879	0.906	63.669	0.021	0.021	0.000	0.000	0.000	0.000
220	G	220	LEU	0	0.006	-0.001	64.020	-0.001	-0.001	0.000	0.000	0.000	0.000
221	G	221	PRO	0	0.037	0.014	63.082	0.000	0.000	0.000	0.000	0.000	0.000
222	G	222	THR	0	-0.037	-0.011	65.276	0.001	0.001	0.000	0.000	0.000	0.000
223	G	223	GLU	-1	-0.845	-0.903	66.182	-0.028	-0.028	0.000	0.000	0.000	0.000
224	G	224	ARG	1	0.922	0.945	67.622	0.027	0.027	0.000	0.000	0.000	0.000
225	G	225	TRP	0	-0.110	-0.067	61.223	0.000	0.000	0.000	0.000	0.000	0.000
226	G	226	ASP	-1	-0.846	-0.919	65.868	-0.033	-0.033	0.000	0.000	0.000	0.000
227	G	227	ALA	0	-0.078	-0.024	64.991	-0.001	-0.001	0.000	0.000	0.000	0.000
228	G	228	GLN	0	0.055	0.017	60.414	-0.001	-0.001	0.000	0.000	0.000	0.000
229	G	229	LEU	0	-0.034	-0.018	58.811	-0.001	-0.001	0.000	0.000	0.000	0.000
230	G	230	SER	0	0.046	0.036	58.263	-0.002	-0.002	0.000	0.000	0.000	0.000
231	G	231	PRO	0	0.115	0.030	53.205	0.000	0.000	0.000	0.000	0.000	0.000
232	G	232	GLN	0	0.019	0.005	52.938	-0.004	-0.004	0.000	0.000	0.000	0.000
233	G	233	LEU	0	-0.017	0.001	54.039	-0.001	-0.001	0.000	0.000	0.000	0.000
234	G	234	LEU	0	0.033	0.014	53.566	0.000	0.000	0.000	0.000	0.000	0.000
235	G	235	ASN	0	0.057	0.056	48.408	-0.003	-0.003	0.000	0.000	0.000	0.000
236	G	236	THR	0	-0.081	-0.042	49.918	-0.002	-0.002	0.000	0.000	0.000	0.000
237	G	237	VAL	0	-0.023	-0.018	51.381	0.000	0.000	0.000	0.000	0.000	0.000
238	G	238	VAL	0	-0.024	0.013	46.969	0.001	0.001	0.000	0.000	0.000	0.000
239	G	239	MET	0	-0.068	-0.035	42.697	0.000	0.000	0.000	0.000	0.000	0.000
240	G	240	GLU	-1	-0.782	-0.877	41.525	-0.083	-0.083	0.000	0.000	0.000	0.000
241	G	241	PRO	0	-0.021	-0.018	38.950	0.000	0.000	0.000	0.000	0.000	0.000
242	G	242	GLU	-1	-0.889	-0.945	36.697	-0.089	-0.089	0.000	0.000	0.000	0.000
243	G	243	ALA	0	0.089	0.044	36.881	-0.004	-0.004	0.000	0.000	0.000	0.000
244	G	244	LEU	0	-0.059	-0.012	38.806	0.001	0.001	0.000	0.000	0.000	0.000
245	G	245	SER	0	0.046	0.016	36.170	-0.004	-0.004	0.000	0.000	0.000	0.000
246	G	246	ILE	0	0.006	0.000	30.576	0.000	0.000	0.000	0.000	0.000	0.000
247	G	247	SER	0	-0.012	-0.009	34.892	0.002	0.002	0.000	0.000	0.000	0.000
248	G	248	GLY	0	0.029	0.013	37.063	0.003	0.003	0.000	0.000	0.000	0.000
249	G	249	LEU	0	-0.024	-0.015	35.730	0.002	0.002	0.000	0.000	0.000	0.000
250	G	250	TRP	0	-0.004	0.001	36.414	0.004	0.004	0.000	0.000	0.000	0.000
251	G	251	GLN	0	0.004	-0.012	38.842	0.005	0.005	0.000	0.000	0.000	0.000
252	G	252	TYR	0	0.017	0.010	41.986	0.004	0.004	0.000	0.000	0.000	0.000
253	G	253	ILE	0	-0.041	-0.013	38.433	0.003	0.003	0.000	0.000	0.000	0.000
254	G	254	HIS	0	0.021	-0.007	40.246	0.003	0.003	0.000	0.000	0.000	0.000
255	G	255	TYR	0	-0.012	0.026	44.318	0.004	0.004	0.000	0.000	0.000	0.000
256	G	256	LEU	0	-0.044	-0.045	45.325	0.003	0.003	0.000	0.000	0.000	0.000
257	G	257	ALA	0	-0.017	0.003	45.590	0.001	0.001	0.000	0.000	0.000	0.000
258	G	258	ASP	-1	-0.902	-0.940	47.735	-0.067	-0.067	0.000	0.000	0.000	0.000
259	G	259	GLN	0	-0.108	-0.055	50.375	0.004	0.004	0.000	0.000	0.000	0.000
260	G	260	GLY	0	-0.006	0.008	51.472	0.002	0.002	0.000	0.000	0.000	0.000
261	G	261	LEU	0	-0.067	-0.021	49.932	0.000	0.000	0.000	0.000	0.000	0.000
262	G	262	ASN	0	0.025	0.013	47.210	-0.001	-0.001	0.000	0.000	0.000	0.000
263	G	263	ASN	0	0.014	-0.018	43.812	-0.001	-0.001	0.000	0.000	0.000	0.000
264	G	264	ASN	0	0.071	0.018	41.563	-0.007	-0.007	0.000	0.000	0.000	0.000
265	G	265	ARG	1	0.854	0.908	40.099	0.078	0.078	0.000	0.000	0.000	0.000
266	G	266	TYR	0	-0.016	-0.029	39.115	-0.006	-0.006	0.000	0.000	0.000	0.000
267	G	267	TRP	0	0.084	0.044	36.030	-0.008	-0.008	0.000	0.000	0.000	0.000
268	G	268	LEU	0	-0.020	0.003	34.923	-0.009	-0.009	0.000	0.000	0.000	0.000
269	G	269	ALA	0	0.002	-0.004	34.281	-0.009	-0.009	0.000	0.000	0.000	0.000
270	G	270	PHE	0	0.019	0.014	33.479	-0.007	-0.007	0.000	0.000	0.000	0.000
271	G	271	TRP	0	0.021	-0.001	30.778	-0.013	-0.013	0.000	0.000	0.000	0.000
272	G	272	THR	0	-0.043	-0.029	29.795	-0.012	-0.012	0.000	0.000	0.000	0.000
273	G	273	LYS	1	0.828	0.923	28.965	0.102	0.102	0.000	0.000	0.000	0.000
274	G	274	VAL	0	-0.007	0.009	28.205	-0.011	-0.011	0.000	0.000	0.000	0.000
275	G	275	LEU	0	-0.033	-0.026	25.730	-0.018	-0.018	0.000	0.000	0.000	0.000
276	G	276	GLN	0	0.098	0.061	25.015	-0.019	-0.019	0.000	0.000	0.000	0.000
277	G	277	PRO	0	0.013	0.003	20.440	-0.018	-0.018	0.000	0.000	0.000	0.000
278	G	278	LEU	0	-0.003	0.010	20.005	-0.039	-0.039	0.000	0.000	0.000	0.000
279	G	279	VAL	0	0.051	0.029	21.000	-0.025	-0.025	0.000	0.000	0.000	0.000
280	G	280	THR	0	-0.021	-0.029	19.591	0.001	0.001	0.000	0.000	0.000	0.000
281	G	281	ALA	0	0.024	0.001	16.802	-0.023	-0.023	0.000	0.000	0.000	0.000
282	G	282	ALA	0	-0.019	-0.010	17.191	-0.043	-0.043	0.000	0.000	0.000	0.000
283	G	283	LEU	0	0.018	0.019	19.419	-0.008	-0.008	0.000	0.000	0.000	0.000
284	G	284	VAL	0	0.018	-0.005	15.294	0.000	0.000	0.000	0.000	0.000	0.000
285	G	285	LEU	0	-0.013	0.016	14.018	-0.047	-0.047	0.000	0.000	0.000	0.000
286	G	286	MET	0	0.002	0.023	15.904	-0.015	-0.015	0.000	0.000	0.000	0.000
287	G	287	ALA	0	0.000	0.007	18.334	0.011	0.011	0.000	0.000	0.000	0.000
288	G	288	ILE	0	-0.018	-0.017	11.722	0.005	0.005	0.000	0.000	0.000	0.000
289	G	289	SER	0	-0.046	-0.048	14.512	-0.028	-0.028	0.000	0.000	0.000	0.000
290	G	290	PHE	0	-0.044	-0.011	15.437	0.023	0.023	0.000	0.000	0.000	0.000
291	G	291	ILE	0	-0.013	0.001	17.755	0.022	0.022	0.000	0.000	0.000	0.000
292	G	292	PHE	0	-0.048	-0.036	13.073	0.026	0.026	0.000	0.000	0.000	0.000
293	G	293	GLY	0	0.054	0.052	13.868	-0.043	-0.043	0.000	0.000	0.000	0.000
294	G	294	PRO	0	-0.046	-0.038	15.442	0.007	0.007	0.000	0.000	0.000	0.000
295	G	295	LEU	0	0.049	0.013	14.076	-0.016	-0.016	0.000	0.000	0.000	0.000
296	G	296	ARG	1	0.921	0.991	17.084	0.165	0.165	0.000	0.000	0.000	0.000
297	G	297	SER	0	0.031	0.019	18.622	-0.018	-0.018	0.000	0.000	0.000	0.000
298	G	298	VAL	0	-0.054	-0.030	19.037	0.013	0.013	0.000	0.000	0.000	0.000
299	G	299	THR	0	0.067	0.025	19.725	-0.013	-0.013	0.000	0.000	0.000	0.000
300	G	300	LEU	0	0.083	0.045	18.502	-0.017	-0.017	0.000	0.000	0.000	0.000
301	G	301	GLY	0	0.048	0.023	21.082	-0.011	-0.011	0.000	0.000	0.000	0.000
302	G	302	GLN	0	0.039	0.017	23.695	-0.012	-0.012	0.000	0.000	0.000	0.000
303	G	303	ARG	1	0.891	0.964	16.911	0.234	0.234	0.000	0.000	0.000	0.000
304	G	304	ILE	0	0.058	0.023	20.843	-0.013	-0.013	0.000	0.000	0.000	0.000
305	G	305	PHE	0	0.018	0.021	22.435	-0.003	-0.003	0.000	0.000	0.000	0.000
306	G	306	THR	0	-0.003	-0.032	23.116	-0.008	-0.008	0.000	0.000	0.000	0.000
307	G	307	GLY	0	0.034	-0.003	21.948	-0.007	-0.007	0.000	0.000	0.000	0.000
308	G	308	VAL	0	-0.002	0.003	22.776	-0.004	-0.004	0.000	0.000	0.000	0.000
309	G	309	LEU	0	-0.016	-0.001	25.756	0.004	0.004	0.000	0.000	0.000	0.000
310	G	310	VAL	0	-0.019	-0.006	22.597	0.001	0.001	0.000	0.000	0.000	0.000
311	G	311	GLY	0	0.002	-0.003	25.085	0.000	0.000	0.000	0.000	0.000	0.000
312	G	312	PHE	0	0.019	-0.003	25.843	0.005	0.005	0.000	0.000	0.000	0.000
313	G	313	VAL	0	-0.003	0.014	28.700	0.007	0.007	0.000	0.000	0.000	0.000
314	G	314	PHE	0	0.021	-0.019	24.147	0.002	0.002	0.000	0.000	0.000	0.000
315	G	315	ARG	1	0.850	0.934	28.717	0.129	0.129	0.000	0.000	0.000	0.000
316	G	316	ILE	0	0.055	0.021	30.345	0.006	0.006	0.000	0.000	0.000	0.000
317	G	317	ALA	0	-0.027	-0.008	30.672	0.005	0.005	0.000	0.000	0.000	0.000
318	G	318	GLN	0	-0.012	-0.013	29.687	-0.006	-0.006	0.000	0.000	0.000	0.000
319	G	319	ASP	-1	-0.852	-0.921	32.563	-0.119	-0.119	0.000	0.000	0.000	0.000
320	G	320	LEU	0	-0.013	-0.009	35.520	0.007	0.007	0.000	0.000	0.000	0.000
321	G	321	LEU	0	-0.034	-0.009	33.104	0.004	0.004	0.000	0.000	0.000	0.000
322	G	322	GLY	0	0.024	0.028	36.365	-0.003	-0.003	0.000	0.000	0.000	0.000
323	G	323	PRO	0	-0.005	-0.007	37.197	0.003	0.003	0.000	0.000	0.000	0.000
324	G	324	SER	0	-0.011	-0.026	39.268	0.002	0.002	0.000	0.000	0.000	0.000
325	G	325	SER	0	-0.004	0.004	37.317	-0.002	-0.002	0.000	0.000	0.000	0.000
326	G	326	LEU	0	-0.044	-0.039	38.499	0.001	0.001	0.000	0.000	0.000	0.000
327	G	327	VAL	0	-0.034	-0.002	42.052	0.004	0.004	0.000	0.000	0.000	0.000
328	G	328	PHE	0	-0.047	-0.032	42.550	0.004	0.004	0.000	0.000	0.000	0.000
329	G	329	ASP	-1	-0.953	-0.957	43.833	-0.091	-0.091	0.000	0.000	0.000	0.000
330	G	330	PHE	0	-0.006	0.009	38.600	-0.002	-0.002	0.000	0.000	0.000	0.000
331	G	331	PRO	0	0.015	-0.002	37.222	0.001	0.001	0.000	0.000	0.000	0.000
332	G	332	PRO	0	0.051	0.006	36.616	-0.006	-0.006	0.000	0.000	0.000	0.000
333	G	333	LEU	0	-0.025	0.005	30.493	-0.007	-0.007	0.000	0.000	0.000	0.000
334	G	334	LEU	0	0.042	-0.006	31.946	-0.011	-0.011	0.000	0.000	0.000	0.000
335	G	335	ALA	0	0.038	0.039	32.470	-0.006	-0.006	0.000	0.000	0.000	0.000
336	G	336	VAL	0	0.016	0.000	29.440	-0.004	-0.004	0.000	0.000	0.000	0.000
337	G	337	VAL	0	-0.005	-0.002	27.333	-0.016	-0.016	0.000	0.000	0.000	0.000
338	G	338	ILE	0	0.015	0.026	27.504	-0.018	-0.018	0.000	0.000	0.000	0.000
339	G	339	PRO	0	0.040	0.014	28.140	-0.011	-0.011	0.000	0.000	0.000	0.000
340	G	340	ALA	0	0.027	0.015	24.256	-0.015	-0.015	0.000	0.000	0.000	0.000
341	G	341	SER	0	-0.014	-0.028	23.381	-0.031	-0.031	0.000	0.000	0.000	0.000
342	G	342	ILE	0	-0.015	0.005	24.134	-0.013	-0.013	0.000	0.000	0.000	0.000
343	G	343	CYS	0	-0.009	-0.010	22.153	-0.005	-0.005	0.000	0.000	0.000	0.000
344	G	344	ALA	0	0.001	0.005	19.667	-0.028	-0.028	0.000	0.000	0.000	0.000
345	G	345	LEU	0	0.003	-0.011	19.456	-0.032	-0.032	0.000	0.000	0.000	0.000
346	G	346	ALA	0	0.015	0.015	21.157	-0.006	-0.006	0.000	0.000	0.000	0.000
347	G	347	GLY	0	0.038	0.005	18.004	-0.004	-0.004	0.000	0.000	0.000	0.000
348	G	348	VAL	0	-0.029	-0.007	16.475	-0.043	-0.043	0.000	0.000	0.000	0.000
349	G	349	TRP	0	0.006	0.000	17.366	-0.016	-0.016	0.000	0.000	0.000	0.000
350	G	350	LEU	0	-0.010	-0.013	18.078	0.009	0.009	0.000	0.000	0.000	0.000
351	G	351	LEU	0	-0.072	-0.033	11.690	-0.026	-0.026	0.000	0.000	0.000	0.000
352	G	352	ARG	1	0.883	0.937	12.526	0.543	0.543	0.000	0.000	0.000	0.000
353	G	353	ARG	1	0.944	0.996	16.946	0.269	0.269	0.000	0.000	0.000	0.000
354	G	354	ALA	0	-0.035	-0.004	14.466	0.033	0.033	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(G:1:MET)