FMO DATABASE

FMODB ID: YNVG2

Calculation Name: 2RB9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RB9

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-27

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4333302.055262
FMO2-HF: Nuclear repulsion	4214343.547132
FMO2-HF: Total energy	-118958.50813
FMO2-MP2: Total energy	-119303.626843

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:15:MET)

Summations of interaction energy for fragment #1(A:15: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.
-7.864	-1.14	4.73	-3.377	-8.077	-0.005

Interaction energy analysis for fragmet #1(A:15:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.005

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	17	GLN	0	0.050	0.036	2.332	-3.092	0.372	1.793	-1.844	-3.413	-0.006
4	A	18	LEU	0	0.008	0.015	2.229	-2.558	-0.193	2.921	-1.299	-3.987	0.002
5	A	19	ILE	0	0.028	0.017	3.340	-0.846	-0.035	0.017	-0.217	-0.611	-0.001
6	A	20	ASN	0	-0.015	-0.017	5.867	0.592	0.592	0.000	0.000	0.000	0.000
7	A	21	SER	0	-0.022	-0.023	6.523	0.203	0.203	0.000	0.000	0.000	0.000
8	A	22	LEU	0	-0.022	-0.009	8.162	0.055	0.055	0.000	0.000	0.000	0.000
9	A	23	PHE	0	0.035	0.015	10.154	0.027	0.027	0.000	0.000	0.000	0.000
10	A	24	MET	0	0.014	0.000	11.644	0.068	0.068	0.000	0.000	0.000	0.000
11	A	25	GLU	-1	-0.884	-0.926	12.552	0.266	0.266	0.000	0.000	0.000	0.000
12	A	26	ALA	0	-0.020	-0.013	14.122	0.003	0.003	0.000	0.000	0.000	0.000
13	A	27	PHE	0	-0.015	-0.025	14.152	0.009	0.009	0.000	0.000	0.000	0.000
14	A	28	ALA	0	-0.013	0.026	17.474	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	29	ASN	0	-0.037	-0.051	18.779	0.012	0.012	0.000	0.000	0.000	0.000
16	A	30	PRO	0	0.004	-0.017	21.579	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	31	TRP	0	-0.004	0.012	23.732	0.001	0.001	0.000	0.000	0.000	0.000
18	A	32	LEU	0	-0.012	0.013	16.220	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	33	ALA	0	-0.023	-0.022	18.565	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	34	GLU	-1	-0.977	-0.989	18.581	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	35	GLN	0	-0.072	-0.023	18.806	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	36	GLU	-1	-0.839	-0.901	18.200	-0.126	-0.126	0.000	0.000	0.000	0.000
23	A	37	ASP	-1	-0.929	-0.967	18.498	-0.267	-0.267	0.000	0.000	0.000	0.000
24	A	38	GLN	0	-0.021	-0.006	19.997	0.004	0.004	0.000	0.000	0.000	0.000
25	A	39	ALA	0	0.043	0.033	22.501	0.014	0.014	0.000	0.000	0.000	0.000
26	A	40	ARG	1	0.724	0.820	23.952	0.117	0.117	0.000	0.000	0.000	0.000
27	A	41	LEU	0	-0.001	0.001	26.631	0.008	0.008	0.000	0.000	0.000	0.000
28	A	42	ASP	-1	-0.834	-0.906	29.882	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	43	LEU	0	0.048	0.004	33.371	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	44	ALA	0	-0.026	-0.006	35.876	0.001	0.001	0.000	0.000	0.000	0.000
31	A	45	GLN	0	-0.051	-0.050	34.034	0.002	0.002	0.000	0.000	0.000	0.000
32	A	46	LEU	0	0.003	0.010	32.686	0.000	0.000	0.000	0.000	0.000	0.000
33	A	47	VAL	0	-0.013	-0.008	37.118	0.001	0.001	0.000	0.000	0.000	0.000
34	A	48	ALA	0	-0.059	-0.021	40.437	0.003	0.003	0.000	0.000	0.000	0.000
35	A	49	GLU	-1	-0.859	-0.891	36.425	-0.060	-0.060	0.000	0.000	0.000	0.000
36	A	50	GLY	0	-0.020	-0.020	40.809	0.001	0.001	0.000	0.000	0.000	0.000
37	A	51	ASP	-1	-0.828	-0.890	41.432	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	52	ARG	1	0.790	0.885	39.985	0.062	0.062	0.000	0.000	0.000	0.000
39	A	53	LEU	0	-0.011	-0.003	32.488	0.001	0.001	0.000	0.000	0.000	0.000
40	A	54	ALA	0	0.000	0.006	34.668	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	55	PHE	0	-0.028	-0.032	27.429	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	56	SER	0	-0.002	0.013	29.688	0.002	0.002	0.000	0.000	0.000	0.000
43	A	57	THR	0	-0.018	-0.027	24.310	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	58	ASP	-1	-0.775	-0.864	24.758	-0.185	-0.185	0.000	0.000	0.000	0.000
45	A	59	SER	0	-0.057	-0.035	21.304	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	60	TYR	0	-0.009	0.001	20.049	0.018	0.018	0.000	0.000	0.000	0.000
47	A	61	VAL	0	-0.006	-0.025	19.381	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	62	ILE	0	-0.059	-0.007	20.763	0.005	0.005	0.000	0.000	0.000	0.000
49	A	63	ASP	-1	-0.862	-0.910	20.405	-0.266	-0.266	0.000	0.000	0.000	0.000
50	A	64	PRO	0	0.031	0.018	21.086	0.017	0.017	0.000	0.000	0.000	0.000
51	A	65	LEU	0	0.023	-0.007	14.829	0.004	0.004	0.000	0.000	0.000	0.000
52	A	66	PHE	0	-0.033	-0.024	15.977	0.007	0.007	0.000	0.000	0.000	0.000
53	A	67	PHE	0	0.036	0.031	21.114	0.004	0.004	0.000	0.000	0.000	0.000
54	A	68	PRO	0	0.069	0.029	24.932	0.003	0.003	0.000	0.000	0.000	0.000
55	A	69	GLY	0	0.079	0.037	27.638	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	70	GLY	0	-0.075	-0.037	24.569	0.001	0.001	0.000	0.000	0.000	0.000
57	A	71	ASN	0	0.042	0.009	19.374	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	72	ILE	0	0.038	0.009	16.567	0.011	0.011	0.000	0.000	0.000	0.000
59	A	73	GLY	0	0.038	0.010	18.026	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	74	LYS	1	0.851	0.915	18.617	0.105	0.105	0.000	0.000	0.000	0.000
61	A	75	LEU	0	-0.002	-0.016	22.151	0.007	0.007	0.000	0.000	0.000	0.000
62	A	76	ALA	0	0.018	0.012	19.785	0.008	0.008	0.000	0.000	0.000	0.000
63	A	77	ILE	0	-0.035	-0.001	20.308	0.004	0.004	0.000	0.000	0.000	0.000
64	A	78	CYS	0	-0.071	-0.044	23.515	0.015	0.015	0.000	0.000	0.000	0.000
65	A	79	GLY	0	0.048	0.031	25.927	0.010	0.010	0.000	0.000	0.000	0.000
66	A	80	THR	0	0.047	0.042	25.057	0.000	0.000	0.000	0.000	0.000	0.000
67	A	81	ALA	0	-0.009	-0.012	27.047	0.009	0.009	0.000	0.000	0.000	0.000
68	A	82	ASN	0	0.011	-0.005	28.792	0.015	0.015	0.000	0.000	0.000	0.000
69	A	83	ASP	-1	-0.822	-0.900	29.323	-0.136	-0.136	0.000	0.000	0.000	0.000
70	A	84	VAL	0	-0.080	-0.026	30.000	0.006	0.006	0.000	0.000	0.000	0.000
71	A	85	ALA	0	0.017	0.013	32.671	0.008	0.008	0.000	0.000	0.000	0.000
72	A	86	VAL	0	-0.050	-0.022	34.723	0.008	0.008	0.000	0.000	0.000	0.000
73	A	87	SER	0	-0.037	-0.032	36.286	0.005	0.005	0.000	0.000	0.000	0.000
74	A	88	GLY	0	0.014	-0.002	38.305	0.004	0.004	0.000	0.000	0.000	0.000
75	A	89	ALA	0	-0.062	-0.019	35.632	0.004	0.004	0.000	0.000	0.000	0.000
76	A	90	ILE	0	-0.011	-0.009	33.667	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	91	PRO	0	-0.026	-0.012	29.894	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	92	ARG	1	0.821	0.883	30.032	0.068	0.068	0.000	0.000	0.000	0.000
79	A	93	TYR	0	0.000	-0.007	26.434	0.001	0.001	0.000	0.000	0.000	0.000
80	A	94	LEU	0	0.023	0.009	22.642	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	95	SER	0	-0.045	-0.013	20.969	0.000	0.000	0.000	0.000	0.000	0.000
82	A	96	CYS	0	0.024	-0.002	15.545	0.011	0.011	0.000	0.000	0.000	0.000
83	A	97	GLY	0	0.000	0.015	15.585	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	98	PHE	0	-0.038	-0.026	11.389	0.029	0.029	0.000	0.000	0.000	0.000
85	A	99	ILE	0	0.015	0.000	12.204	-0.084	-0.084	0.000	0.000	0.000	0.000
86	A	100	LEU	0	0.010	-0.007	6.410	0.053	0.053	0.000	0.000	0.000	0.000
87	A	101	GLU	-1	-0.828	-0.890	9.739	-0.635	-0.635	0.000	0.000	0.000	0.000
88	A	102	GLU	-1	-0.857	-0.948	5.514	-1.902	-1.902	0.000	0.000	0.000	0.000
89	A	103	GLY	0	-0.049	-0.043	6.343	0.328	0.328	0.000	0.000	0.000	0.000
90	A	104	LEU	0	-0.033	0.006	7.882	0.249	0.249	0.000	0.000	0.000	0.000
91	A	105	PRO	0	0.003	0.006	7.259	-0.196	-0.196	0.000	0.000	0.000	0.000
92	A	106	MET	0	0.052	0.016	5.167	-0.264	-0.180	-0.001	-0.017	-0.066	0.000
93	A	107	GLU	-1	-0.886	-0.952	7.894	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	108	THR	0	-0.020	-0.007	11.327	0.018	0.018	0.000	0.000	0.000	0.000
95	A	109	LEU	0	0.032	0.017	6.706	0.023	0.023	0.000	0.000	0.000	0.000
96	A	110	LYS	1	0.865	0.923	10.035	-0.203	-0.203	0.000	0.000	0.000	0.000
97	A	111	ALA	0	-0.007	0.025	11.833	0.029	0.029	0.000	0.000	0.000	0.000
98	A	112	VAL	0	0.013	0.006	13.468	0.021	0.021	0.000	0.000	0.000	0.000
99	A	113	VAL	0	0.013	0.004	11.243	0.024	0.024	0.000	0.000	0.000	0.000
100	A	114	THR	0	-0.024	-0.030	14.443	0.045	0.045	0.000	0.000	0.000	0.000
101	A	115	SER	0	-0.027	0.006	16.910	0.015	0.015	0.000	0.000	0.000	0.000
102	A	116	MET	0	-0.018	0.038	16.575	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	117	ALA	0	0.028	0.011	17.738	0.014	0.014	0.000	0.000	0.000	0.000
104	A	118	GLU	-1	-0.983	-0.984	19.660	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	119	THR	0	0.025	-0.001	22.316	0.006	0.006	0.000	0.000	0.000	0.000
106	A	120	ALA	0	-0.011	-0.009	22.355	0.006	0.006	0.000	0.000	0.000	0.000
107	A	121	ARG	1	0.936	0.981	20.215	0.041	0.041	0.000	0.000	0.000	0.000
108	A	122	THR	0	-0.057	-0.045	25.449	0.010	0.010	0.000	0.000	0.000	0.000
109	A	123	ALA	0	-0.044	-0.012	27.458	0.004	0.004	0.000	0.000	0.000	0.000
110	A	124	GLY	0	-0.035	-0.008	28.660	0.000	0.000	0.000	0.000	0.000	0.000
111	A	125	ILE	0	-0.054	-0.018	24.797	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	126	ALA	0	-0.014	-0.004	24.183	0.001	0.001	0.000	0.000	0.000	0.000
113	A	127	ILE	0	0.022	0.007	18.300	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	128	VAL	0	0.007	0.008	20.516	0.002	0.002	0.000	0.000	0.000	0.000
115	A	129	THR	0	0.004	-0.007	19.095	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	130	GLY	0	0.025	0.000	16.279	0.010	0.010	0.000	0.000	0.000	0.000
117	A	131	ASP	-1	-0.806	-0.871	13.646	-0.681	-0.681	0.000	0.000	0.000	0.000
118	A	132	THR	0	-0.007	0.002	7.758	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	133	LYS	1	0.789	0.885	9.946	0.638	0.638	0.000	0.000	0.000	0.000
120	A	134	VAL	0	-0.022	-0.004	4.983	-0.078	-0.078	0.000	0.000	0.000	0.000
121	A	135	VAL	0	0.005	0.013	8.200	0.154	0.154	0.000	0.000	0.000	0.000
122	A	136	GLN	0	0.015	-0.002	9.590	-0.161	-0.161	0.000	0.000	0.000	0.000
123	A	137	ARG	1	0.886	0.924	7.736	0.801	0.801	0.000	0.000	0.000	0.000
124	A	138	GLY	0	-0.034	-0.016	12.779	0.056	0.056	0.000	0.000	0.000	0.000
125	A	139	ALA	0	-0.060	-0.023	13.888	0.043	0.043	0.000	0.000	0.000	0.000
126	A	140	ALA	0	0.004	-0.004	13.603	0.012	0.012	0.000	0.000	0.000	0.000
127	A	141	ASP	-1	-0.798	-0.851	14.709	-0.350	-0.350	0.000	0.000	0.000	0.000
128	A	142	LYS	1	0.842	0.903	12.636	0.343	0.343	0.000	0.000	0.000	0.000
129	A	143	LEU	0	-0.039	-0.033	11.628	-0.148	-0.148	0.000	0.000	0.000	0.000
130	A	144	PHE	0	-0.002	0.007	13.548	0.084	0.084	0.000	0.000	0.000	0.000
131	A	145	ILE	0	0.010	-0.003	14.908	-0.072	-0.072	0.000	0.000	0.000	0.000
132	A	146	ASN	0	-0.036	-0.015	17.131	0.042	0.042	0.000	0.000	0.000	0.000
133	A	147	THR	0	0.039	0.009	19.141	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	148	ALA	0	0.004	0.010	21.646	0.015	0.015	0.000	0.000	0.000	0.000
135	A	149	GLY	0	0.026	0.007	24.481	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	150	MET	0	-0.010	-0.004	27.142	0.007	0.007	0.000	0.000	0.000	0.000
137	A	151	GLY	0	0.059	0.019	30.389	0.002	0.002	0.000	0.000	0.000	0.000
138	A	152	ALA	0	-0.006	0.016	33.416	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	153	ILE	0	-0.008	-0.017	37.050	0.002	0.002	0.000	0.000	0.000	0.000
140	A	154	PRO	0	0.034	0.025	39.746	0.002	0.002	0.000	0.000	0.000	0.000
141	A	155	THR	0	-0.004	-0.011	42.884	0.000	0.000	0.000	0.000	0.000	0.000
142	A	156	ASN	0	-0.050	-0.032	45.821	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	157	ILE	0	0.005	0.026	42.501	0.001	0.001	0.000	0.000	0.000	0.000
144	A	158	HIS	0	-0.026	-0.023	44.776	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	159	TRP	0	-0.004	0.011	40.873	0.000	0.000	0.000	0.000	0.000	0.000
146	A	160	GLY	0	0.047	0.007	43.281	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	161	ALA	0	0.009	0.006	44.328	0.003	0.003	0.000	0.000	0.000	0.000
148	A	162	GLN	0	-0.020	-0.015	46.069	0.001	0.001	0.000	0.000	0.000	0.000
149	A	163	THR	0	-0.029	-0.007	48.412	0.003	0.003	0.000	0.000	0.000	0.000
150	A	164	LEU	0	-0.031	-0.011	47.300	0.003	0.003	0.000	0.000	0.000	0.000
151	A	165	THR	0	0.006	-0.007	51.372	0.000	0.000	0.000	0.000	0.000	0.000
152	A	166	ALA	0	-0.037	-0.033	54.994	0.000	0.000	0.000	0.000	0.000	0.000
153	A	167	GLY	0	-0.042	-0.028	56.774	0.001	0.001	0.000	0.000	0.000	0.000
154	A	168	ASP	-1	-0.761	-0.855	52.064	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	169	ILE	0	-0.014	-0.013	51.309	0.000	0.000	0.000	0.000	0.000	0.000
156	A	170	LEU	0	0.003	-0.005	46.335	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	171	LEU	0	-0.001	0.000	46.268	0.002	0.002	0.000	0.000	0.000	0.000
158	A	172	VAL	0	0.012	0.010	42.274	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	173	SER	0	0.048	0.019	39.218	0.002	0.002	0.000	0.000	0.000	0.000
160	A	174	GLY	0	0.030	-0.001	40.541	0.002	0.002	0.000	0.000	0.000	0.000
161	A	175	THR	0	-0.076	-0.042	38.900	0.000	0.000	0.000	0.000	0.000	0.000
162	A	176	LEU	0	0.000	0.006	39.010	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	177	GLY	0	0.052	0.007	36.510	0.003	0.003	0.000	0.000	0.000	0.000
164	A	178	ASP	-1	-0.784	-0.886	34.851	-0.068	-0.068	0.000	0.000	0.000	0.000
165	A	179	HIS	0	0.027	0.052	26.562	0.009	0.009	0.000	0.000	0.000	0.000
166	A	180	GLY	0	0.021	0.002	31.052	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	181	ALA	0	0.020	0.010	32.481	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	182	THR	0	-0.015	-0.026	29.358	0.003	0.003	0.000	0.000	0.000	0.000
169	A	183	ILE	0	-0.038	-0.016	26.038	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	184	LEU	0	0.018	0.013	29.297	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	185	ASN	0	0.013	-0.004	31.996	0.005	0.005	0.000	0.000	0.000	0.000
172	A	186	LEU	0	-0.045	-0.017	26.189	0.001	0.001	0.000	0.000	0.000	0.000
173	A	187	ARG	1	0.781	0.869	25.194	0.166	0.166	0.000	0.000	0.000	0.000
174	A	188	GLU	-1	-0.911	-0.971	28.830	-0.101	-0.101	0.000	0.000	0.000	0.000
175	A	189	GLN	0	-0.079	-0.033	29.931	0.012	0.012	0.000	0.000	0.000	0.000
176	A	190	LEU	0	-0.016	0.000	32.961	0.006	0.006	0.000	0.000	0.000	0.000
177	A	191	GLY	0	-0.011	0.005	35.311	0.004	0.004	0.000	0.000	0.000	0.000
178	A	192	LEU	0	-0.005	-0.001	35.781	0.004	0.004	0.000	0.000	0.000	0.000
179	A	193	ASP	-1	-0.887	-0.940	31.750	-0.073	-0.073	0.000	0.000	0.000	0.000
180	A	194	GLY	0	-0.062	-0.035	33.242	0.005	0.005	0.000	0.000	0.000	0.000
181	A	195	GLU	-1	-0.971	-0.981	34.683	-0.041	-0.041	0.000	0.000	0.000	0.000
182	A	196	LEU	0	-0.075	-0.028	33.752	0.000	0.000	0.000	0.000	0.000	0.000
183	A	197	VAL	0	-0.056	-0.033	30.884	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	198	SER	0	-0.020	-0.030	28.646	0.001	0.001	0.000	0.000	0.000	0.000
185	A	199	ASP	-1	-0.749	-0.881	30.662	-0.086	-0.086	0.000	0.000	0.000	0.000
186	A	200	CYS	0	-0.050	-0.004	26.544	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	201	ALA	0	0.018	0.006	29.167	0.007	0.007	0.000	0.000	0.000	0.000
188	A	202	VAL	0	0.037	0.028	28.071	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	203	LEU	0	-0.007	-0.010	30.630	0.009	0.009	0.000	0.000	0.000	0.000
190	A	204	THR	0	0.040	0.012	32.465	0.004	0.004	0.000	0.000	0.000	0.000
191	A	205	PRO	0	-0.019	-0.015	34.018	0.004	0.004	0.000	0.000	0.000	0.000
192	A	206	LEU	0	0.011	0.021	37.190	0.004	0.004	0.000	0.000	0.000	0.000
193	A	207	ILE	0	0.025	0.023	35.939	0.004	0.004	0.000	0.000	0.000	0.000
194	A	208	GLN	0	0.001	-0.001	38.317	0.006	0.006	0.000	0.000	0.000	0.000
195	A	209	THR	0	-0.081	-0.042	40.989	0.003	0.003	0.000	0.000	0.000	0.000
196	A	210	LEU	0	0.005	-0.016	42.851	0.002	0.002	0.000	0.000	0.000	0.000
197	A	211	ARG	1	0.876	0.952	41.176	0.048	0.048	0.000	0.000	0.000	0.000
198	A	212	ASP	-1	-0.906	-0.955	44.815	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	213	ILE	0	-0.061	-0.022	48.039	0.003	0.003	0.000	0.000	0.000	0.000
200	A	214	PRO	0	-0.004	-0.016	49.554	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	215	GLY	0	0.049	0.029	51.881	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	216	VAL	0	-0.034	-0.008	45.338	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	217	LYS	1	0.839	0.912	48.285	0.047	0.047	0.000	0.000	0.000	0.000
204	A	218	ALA	0	-0.028	-0.018	44.491	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	219	LEU	0	0.029	0.012	39.778	0.003	0.003	0.000	0.000	0.000	0.000
206	A	220	ARG	1	0.809	0.894	36.383	0.095	0.095	0.000	0.000	0.000	0.000
207	A	221	ASP	-1	-0.793	-0.891	32.772	-0.104	-0.104	0.000	0.000	0.000	0.000
208	A	222	ALA	0	-0.044	-0.027	35.392	0.000	0.000	0.000	0.000	0.000	0.000
209	A	223	THR	0	0.110	0.063	30.265	0.003	0.003	0.000	0.000	0.000	0.000
210	A	224	ARG	1	0.891	0.922	30.687	0.145	0.145	0.000	0.000	0.000	0.000
211	A	225	GLY	0	0.002	0.002	32.574	0.004	0.004	0.000	0.000	0.000	0.000
212	A	226	GLY	0	0.005	0.013	35.387	0.007	0.007	0.000	0.000	0.000	0.000
213	A	227	VAL	0	0.031	-0.005	37.115	0.000	0.000	0.000	0.000	0.000	0.000
214	A	228	ASN	0	-0.026	-0.033	40.470	0.004	0.004	0.000	0.000	0.000	0.000
215	A	229	ALA	0	0.020	0.021	38.058	0.003	0.003	0.000	0.000	0.000	0.000
216	A	230	VAL	0	0.068	0.047	38.511	0.002	0.002	0.000	0.000	0.000	0.000
217	A	231	VAL	0	0.004	0.001	40.906	0.003	0.003	0.000	0.000	0.000	0.000
218	A	232	HIS	1	0.804	0.890	43.195	0.074	0.074	0.000	0.000	0.000	0.000
219	A	233	GLU	-1	-0.826	-0.888	38.514	-0.097	-0.097	0.000	0.000	0.000	0.000
220	A	234	PHE	0	0.001	-0.019	42.008	0.002	0.002	0.000	0.000	0.000	0.000
221	A	235	ALA	0	0.004	0.009	45.614	0.002	0.002	0.000	0.000	0.000	0.000
222	A	236	ALA	0	-0.052	-0.029	45.416	0.002	0.002	0.000	0.000	0.000	0.000
223	A	237	ALA	0	-0.026	-0.002	45.132	0.001	0.001	0.000	0.000	0.000	0.000
224	A	238	CYS	0	-0.033	0.007	47.191	0.002	0.002	0.000	0.000	0.000	0.000
225	A	239	GLY	0	-0.003	0.016	50.543	0.003	0.003	0.000	0.000	0.000	0.000
226	A	240	CYS	0	-0.062	-0.044	52.159	0.004	0.004	0.000	0.000	0.000	0.000
227	A	241	GLY	0	0.016	-0.006	52.012	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	242	ILE	0	-0.043	-0.012	47.852	0.001	0.001	0.000	0.000	0.000	0.000
229	A	243	GLU	-1	-0.814	-0.892	51.635	-0.043	-0.043	0.000	0.000	0.000	0.000
230	A	244	ILE	0	0.052	0.032	47.609	0.001	0.001	0.000	0.000	0.000	0.000
231	A	245	SER	0	-0.016	-0.011	50.863	0.001	0.001	0.000	0.000	0.000	0.000
232	A	246	GLU	-1	-0.864	-0.949	49.459	-0.048	-0.048	0.000	0.000	0.000	0.000
233	A	247	SER	0	-0.063	-0.036	49.756	0.000	0.000	0.000	0.000	0.000	0.000
234	A	248	ALA	0	-0.021	-0.006	50.964	0.001	0.001	0.000	0.000	0.000	0.000
235	A	249	LEU	0	-0.001	0.011	45.590	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	250	PRO	0	0.016	0.033	43.772	0.001	0.001	0.000	0.000	0.000	0.000
237	A	251	VAL	0	0.051	0.014	41.820	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	252	LYS	1	0.927	0.955	37.954	0.059	0.059	0.000	0.000	0.000	0.000
239	A	253	PRO	0	0.015	-0.009	42.274	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	254	ALA	0	0.100	0.057	38.556	0.000	0.000	0.000	0.000	0.000	0.000
241	A	255	VAL	0	-0.009	0.005	37.474	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	256	ARG	1	0.886	0.930	39.770	0.043	0.043	0.000	0.000	0.000	0.000
243	A	257	GLY	0	0.043	0.033	42.017	0.000	0.000	0.000	0.000	0.000	0.000
244	A	258	VAL	0	0.023	0.011	36.537	0.000	0.000	0.000	0.000	0.000	0.000
245	A	259	CYS	0	-0.090	-0.050	39.704	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	260	GLU	-1	-0.967	-0.981	42.197	-0.046	-0.046	0.000	0.000	0.000	0.000
247	A	261	LEU	0	-0.072	-0.022	39.900	0.001	0.001	0.000	0.000	0.000	0.000
248	A	262	LEU	0	-0.016	-0.008	36.507	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	263	GLY	0	-0.009	0.004	41.121	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	264	LEU	0	-0.071	-0.032	37.761	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	265	ASP	-1	-0.808	-0.913	41.531	-0.064	-0.064	0.000	0.000	0.000	0.000
252	A	266	ALA	0	0.065	0.025	39.810	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	267	LEU	0	-0.072	-0.040	39.746	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	268	ASN	0	0.008	-0.002	38.586	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	269	PHE	0	-0.045	0.001	35.575	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	270	ALA	0	0.019	0.017	31.458	0.002	0.002	0.000	0.000	0.000	0.000
257	A	271	ASN	0	-0.058	-0.034	33.433	0.009	0.009	0.000	0.000	0.000	0.000
258	A	272	GLU	-1	-0.812	-0.931	28.268	-0.151	-0.151	0.000	0.000	0.000	0.000
259	A	273	GLY	0	-0.006	-0.001	30.687	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	274	LYS	1	0.715	0.849	33.389	0.081	0.081	0.000	0.000	0.000	0.000
261	A	275	LEU	0	0.018	0.012	36.464	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	276	VAL	0	-0.014	-0.010	39.039	0.004	0.004	0.000	0.000	0.000	0.000
263	A	277	ILE	0	0.001	-0.013	41.865	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	278	ALA	0	-0.016	0.002	44.507	0.002	0.002	0.000	0.000	0.000	0.000
265	A	279	VAL	0	0.010	0.000	47.710	0.000	0.000	0.000	0.000	0.000	0.000
266	A	280	GLU	-1	-0.861	-0.931	50.484	-0.038	-0.038	0.000	0.000	0.000	0.000
267	A	281	ARG	1	0.831	0.885	54.154	0.037	0.037	0.000	0.000	0.000	0.000
268	A	282	ASN	0	-0.054	-0.037	56.399	0.001	0.001	0.000	0.000	0.000	0.000
269	A	283	ALA	0	0.026	0.022	52.852	0.001	0.001	0.000	0.000	0.000	0.000
270	A	284	ALA	0	-0.007	0.005	52.083	0.000	0.000	0.000	0.000	0.000	0.000
271	A	285	GLU	-1	-0.885	-0.956	51.948	-0.034	-0.034	0.000	0.000	0.000	0.000
272	A	286	GLN	0	-0.038	-0.009	51.962	0.000	0.000	0.000	0.000	0.000	0.000
273	A	287	VAL	0	0.013	-0.004	47.072	0.000	0.000	0.000	0.000	0.000	0.000
274	A	288	LEU	0	0.001	0.004	47.972	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	289	ALA	0	0.016	0.017	48.462	0.000	0.000	0.000	0.000	0.000	0.000
276	A	290	ALA	0	-0.022	-0.008	46.913	0.001	0.001	0.000	0.000	0.000	0.000
277	A	291	LEU	0	-0.006	-0.002	42.695	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	292	HIS	0	-0.058	-0.038	44.138	0.001	0.001	0.000	0.000	0.000	0.000
279	A	293	SER	0	-0.105	-0.036	46.171	0.002	0.002	0.000	0.000	0.000	0.000
280	A	294	HIS	0	0.055	0.026	37.545	0.001	0.001	0.000	0.000	0.000	0.000
281	A	295	PRO	0	0.014	-0.008	38.616	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	296	LEU	0	-0.047	-0.027	34.634	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	297	GLY	0	0.014	0.011	38.531	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	298	LYS	1	0.870	0.915	40.771	0.042	0.042	0.000	0.000	0.000	0.000
285	A	299	ASP	-1	-0.914	-0.932	41.889	-0.042	-0.042	0.000	0.000	0.000	0.000
286	A	300	ALA	0	-0.012	0.014	44.289	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	301	ALA	0	0.013	0.005	45.181	0.003	0.003	0.000	0.000	0.000	0.000
288	A	302	LEU	0	0.035	0.012	47.524	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	303	ILE	0	-0.029	-0.019	45.465	0.000	0.000	0.000	0.000	0.000	0.000
290	A	304	GLY	0	0.004	-0.008	49.582	0.000	0.000	0.000	0.000	0.000	0.000
291	A	305	GLU	-1	-0.839	-0.876	51.540	-0.037	-0.037	0.000	0.000	0.000	0.000
292	A	306	VAL	0	0.024	0.028	50.985	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	307	VAL	0	-0.043	-0.022	53.547	0.003	0.003	0.000	0.000	0.000	0.000
294	A	308	GLU	-1	-0.884	-0.948	56.085	-0.039	-0.039	0.000	0.000	0.000	0.000
295	A	309	ARG	1	0.894	0.954	57.965	0.041	0.041	0.000	0.000	0.000	0.000
296	A	310	LYS	1	1.006	1.001	54.409	0.048	0.048	0.000	0.000	0.000	0.000
297	A	311	GLY	0	0.011	0.022	51.757	0.001	0.001	0.000	0.000	0.000	0.000
298	A	312	VAL	0	0.032	0.026	47.347	0.001	0.001	0.000	0.000	0.000	0.000
299	A	313	ARG	1	0.714	0.820	50.538	0.048	0.048	0.000	0.000	0.000	0.000
300	A	314	LEU	0	0.072	0.047	48.437	0.000	0.000	0.000	0.000	0.000	0.000
301	A	315	ALA	0	-0.056	-0.040	51.765	0.001	0.001	0.000	0.000	0.000	0.000
302	A	316	GLY	0	0.072	0.042	53.874	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	317	LEU	0	0.009	-0.014	55.177	0.001	0.001	0.000	0.000	0.000	0.000
304	A	318	TYR	0	-0.038	-0.032	58.169	0.000	0.000	0.000	0.000	0.000	0.000
305	A	319	GLY	0	0.035	0.032	59.100	0.001	0.001	0.000	0.000	0.000	0.000
306	A	320	VAL	0	-0.049	-0.018	58.408	0.000	0.000	0.000	0.000	0.000	0.000
307	A	321	LYS	1	0.872	0.931	56.200	0.038	0.038	0.000	0.000	0.000	0.000
308	A	322	ARG	1	0.955	0.978	53.829	0.043	0.043	0.000	0.000	0.000	0.000
309	A	323	THR	0	-0.010	-0.013	50.936	0.000	0.000	0.000	0.000	0.000	0.000
310	A	324	LEU	0	0.012	0.023	45.845	0.001	0.001	0.000	0.000	0.000	0.000
311	A	325	ASP	-1	-0.916	-0.960	46.605	-0.064	-0.064	0.000	0.000	0.000	0.000
312	A	326	LEU	0	-0.034	-0.015	41.021	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	327	PRO	0	0.002	0.011	38.967	0.002	0.002	0.000	0.000	0.000	0.000
314	A	328	HIS	0	0.005	-0.011	40.127	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	329	ALA	0	-0.043	-0.020	34.898	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	330	GLU	-1	-0.803	-0.899	31.552	-0.118	-0.118	0.000	0.000	0.000	0.000
317	A	331	PRO	0	-0.011	-0.004	33.857	0.000	0.000	0.000	0.000	0.000	0.000
318	A	332	LEU	0	0.041	0.024	29.436	0.000	0.000	0.000	0.000	0.000	0.000
319	A	333	PRO	0	-0.026	-0.009	27.335	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	334	ARG	1	0.819	0.877	19.178	0.287	0.287	0.000	0.000	0.000	0.000
321	A	335	ILE	0	0.071	0.043	25.270	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	336	CYS	0	0.021	0.018	23.742	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:MET)