FMO DATABASE

FMODB ID: 4J6RN

Calculation Name: 2YYB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YYB

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHX4

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:

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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3019978.505082
FMO2-HF: Nuclear repulsion	2927926.127462
FMO2-HF: Total energy	-92052.377619
FMO2-MP2: Total energy	-92329.177458

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-18.659	-14.949	27.882	-11.215	-20.375	-0.068

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.009

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	3	ARG	1	0.876	0.913	2.599	-2.792	-0.384	1.147	-1.416	-2.140	-0.008
4	A	4	ASP	-1	-0.865	-0.937	4.539	-1.042	-0.811	-0.001	-0.010	-0.219	0.000
5	A	5	GLU	-1	-0.994	-1.004	2.468	-5.351	-3.544	0.886	-0.922	-1.770	-0.006
6	A	6	LEU	0	-0.004	0.002	2.538	-2.732	-1.166	3.600	-1.144	-4.022	-0.001
7	A	7	VAL	0	0.004	0.000	2.950	1.624	0.699	0.124	1.135	-0.333	0.000
8	A	8	ARG	1	0.963	0.993	5.954	1.981	1.981	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.009	-0.005	4.085	0.098	0.306	0.000	-0.018	-0.190	0.000
10	A	10	LEU	0	0.004	0.010	5.998	0.317	0.317	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.813	-0.896	8.142	-0.567	-0.567	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.044	-0.022	9.158	0.106	0.106	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.061	-0.040	8.865	0.089	0.089	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.012	-0.009	10.775	0.077	0.077	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.892	0.948	13.022	0.215	0.215	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.017	0.001	13.772	0.043	0.043	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.032	-0.006	15.566	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.905	-0.956	18.600	-0.194	-0.194	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.081	-0.028	18.512	0.027	0.027	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.018	-0.009	22.098	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.007	0.003	23.466	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.694	-0.846	21.737	-0.151	-0.151	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.040	-0.013	23.829	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.072	-0.035	21.179	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.018	-0.006	18.308	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.048	0.027	16.362	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.083	0.045	12.721	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.043	-0.030	10.031	0.021	0.021	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.049	-0.039	12.791	0.054	0.054	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.032	-0.026	14.620	0.044	0.044	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.937	-0.956	11.848	-0.643	-0.643	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.055	0.027	11.342	0.112	0.112	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.845	0.923	7.923	0.337	0.337	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.908	0.960	7.206	0.952	0.952	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.067	-0.028	3.296	-1.738	-1.062	0.043	-0.361	-0.357	0.002
36	A	36	VAL	0	-0.026	-0.011	2.535	-0.705	1.425	0.456	-0.792	-1.795	0.001
37	A	37	ARG	1	0.945	0.961	1.793	-4.637	-12.188	16.555	-5.838	-3.166	-0.044
38	A	38	LYS	1	0.898	0.953	4.512	0.396	0.527	-0.001	-0.037	-0.094	0.000
39	A	39	VAL	0	0.027	0.025	6.191	-0.143	-0.143	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.022	0.008	8.565	0.060	0.060	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.024	0.015	12.163	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.003	-0.003	14.583	0.008	0.008	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.046	0.040	18.086	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.817	-0.925	21.013	-0.096	-0.096	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.010	0.026	20.117	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.019	-0.031	21.066	0.014	0.014	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.876	-0.940	22.031	-0.114	-0.114	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.017	-0.005	22.980	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.055	0.034	18.596	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.015	-0.013	18.173	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.908	0.959	18.483	0.083	0.083	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.952	0.987	19.829	0.051	0.051	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.047	0.017	14.735	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.072	-0.023	14.871	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.962	-0.978	16.469	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.954	-0.963	15.209	0.021	0.021	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.976	-0.984	12.018	0.030	0.030	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.025	0.000	10.624	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.787	-0.899	6.647	-0.794	-0.794	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.044	-0.026	6.552	-0.116	-0.116	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.003	0.009	8.632	0.177	0.177	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.006	0.004	9.278	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.017	-0.023	13.208	0.036	0.036	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.015	-0.005	16.916	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	65	HIS	1	0.779	0.891	19.219	0.091	0.091	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.044	0.014	19.717	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.047	-0.048	19.864	0.025	0.025	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.078	-0.035	19.744	0.022	0.022	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.039	0.012	23.097	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.066	0.048	25.322	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.883	0.958	27.195	0.140	0.140	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.016	0.012	28.118	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.016	-0.016	24.311	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.014	0.012	28.761	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.063	0.031	25.586	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.025	-0.006	28.551	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.018	-0.006	30.462	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.009	-0.022	28.975	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.005	0.013	26.488	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.932	0.977	25.377	0.086	0.086	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.971	0.985	25.097	0.074	0.074	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.945	0.990	22.448	0.126	0.126	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.058	0.025	20.447	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.918	-0.956	20.315	-0.116	-0.116	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.034	-0.019	19.146	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.023	0.018	15.920	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.022	-0.025	15.825	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.049	-0.026	16.492	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.055	0.021	15.135	0.027	0.027	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.054	-0.022	12.279	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.010	0.005	10.828	-0.136	-0.136	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.048	-0.021	8.192	0.075	0.075	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.015	-0.011	11.353	0.064	0.064	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.015	-0.029	10.112	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.030	-0.016	12.717	0.068	0.068	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.006	-0.002	14.232	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.013	-0.018	16.252	0.038	0.038	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.007	0.003	19.994	0.014	0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.027	-0.010	16.513	0.012	0.012	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.016	0.003	15.374	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.848	-0.895	17.579	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.033	-0.014	20.943	0.011	0.011	0.000	0.000	0.000	0.000
103	A	103	HIS	0	-0.057	0.003	14.040	0.036	0.036	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.838	-0.941	17.502	-0.089	-0.089	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.976	-0.987	15.438	0.017	0.017	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.050	-0.042	13.343	0.025	0.025	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.049	0.012	16.486	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.025	-0.040	18.958	0.028	0.028	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.034	-0.012	21.582	0.017	0.017	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.065	0.022	21.527	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.053	-0.004	18.848	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.022	0.006	22.096	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.009	-0.014	25.317	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.970	0.994	22.267	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.989	-0.980	24.266	0.047	0.047	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.057	-0.024	27.001	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.053	-0.047	29.828	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.103	-0.008	29.748	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.028	0.022	29.878	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.915	-0.978	31.262	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.084	-0.080	25.621	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.008	-0.004	27.914	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.004	-0.008	25.296	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.035	-0.001	27.323	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.892	-0.951	28.995	-0.080	-0.080	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.071	0.025	24.965	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.039	-0.006	23.364	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.081	0.031	24.036	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	LYN	0	-0.116	-0.017	25.384	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.168	-0.092	27.645	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.952	0.912	30.665	0.035	0.035	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.005	0.060	29.034	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.028	0.032	33.996	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.050	-0.019	34.988	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.033	-0.018	36.931	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.009	-0.014	39.834	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.036	0.012	38.563	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.036	0.004	41.819	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.067	0.037	40.560	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.011	0.001	41.080	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.028	-0.005	36.232	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.012	-0.026	36.037	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.840	-0.932	37.489	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.896	0.951	33.502	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.052	0.020	31.554	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.078	0.038	32.384	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.070	-0.040	31.531	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.093	-0.024	27.469	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.011	0.000	28.556	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.073	-0.021	30.282	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.046	-0.028	32.545	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.021	-0.006	34.804	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.009	0.010	35.473	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.036	-0.003	37.277	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.030	-0.003	39.007	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	HIS	0	-0.065	-0.039	41.381	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.046	-0.020	43.266	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.014	-0.004	45.313	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.003	0.007	45.918	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.026	-0.030	44.295	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.855	-0.913	46.605	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.055	-0.032	44.196	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.022	-0.005	39.054	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.920	-0.974	39.767	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.017	-0.015	37.200	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.037	0.002	33.383	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.066	0.040	32.111	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.013	0.004	27.865	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.008	-0.020	28.063	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.008	0.033	25.309	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.002	0.013	27.730	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.044	-0.036	28.632	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.117	0.057	31.545	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.004	0.012	32.450	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.031	0.001	35.147	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.003	-0.021	30.847	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.016	0.000	35.534	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.071	-0.066	38.604	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.915	0.952	36.013	0.060	0.060	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.008	0.017	36.240	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.841	-0.913	37.712	-0.036	-0.036	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.035	-0.012	37.037	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.797	-0.883	39.098	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.035	-0.020	36.514	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.024	-0.004	33.122	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.038	0.010	31.276	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.010	-0.034	31.178	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.023	0.015	30.934	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.941	-0.980	31.849	-0.052	-0.052	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.020	0.012	34.210	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.941	0.960	36.839	0.049	0.049	0.000	0.000	0.000	0.000
192	A	192	HIS	0	0.065	0.025	39.925	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.060	-0.055	42.023	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.026	0.027	39.990	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.015	0.001	43.081	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	HIS	0	0.030	-0.002	45.296	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.824	-0.892	43.457	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.009	-0.006	42.595	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.020	-0.014	44.627	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.951	-0.962	47.900	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.775	0.923	41.891	0.036	0.036	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.002	-0.004	46.571	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.022	-0.013	41.156	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.024	0.029	41.332	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.007	-0.022	37.468	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.004	0.012	35.666	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.033	-0.030	35.127	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.039	0.003	31.835	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.058	0.044	31.833	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	HIS	1	0.752	0.833	26.771	0.066	0.066	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.046	-0.072	23.954	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.880	-0.949	25.944	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.026	0.000	27.023	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.755	-0.856	23.215	-0.081	-0.081	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.027	0.002	21.928	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.035	-0.035	20.401	0.010	0.010	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.089	0.063	18.113	0.014	0.014	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.057	-0.025	15.391	0.022	0.022	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.930	0.973	14.599	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.019	0.041	14.917	0.045	0.045	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.028	-0.013	9.994	0.050	0.050	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.003	-0.008	10.368	0.114	0.114	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.028	0.016	10.288	0.149	0.149	0.000	0.000	0.000	0.000
224	A	224	HIS	0	-0.027	-0.006	9.256	0.129	0.129	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.049	-0.040	5.177	0.095	0.095	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.909	-0.955	6.620	1.003	1.003	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.034	-0.003	8.995	0.019	0.019	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.857	0.940	5.072	0.380	0.380	0.000	0.000	0.000	0.000
229	A	229	PHE	0	-0.042	-0.041	2.845	-4.127	-1.846	2.737	-1.088	-3.930	-0.012
230	A	230	GLY	0	0.000	0.019	4.986	-0.050	0.088	-0.001	-0.014	-0.122	0.000
231	A	231	LEU	0	-0.063	-0.032	2.233	-1.675	-1.065	2.337	-0.710	-2.237	0.000
232	A	232	PRO	0	0.050	0.042	6.212	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	TRP	0	-0.018	-0.023	8.778	-0.149	-0.149	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.013	0.015	11.247	0.008	0.008	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.001	-0.009	14.523	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.069	-0.031	15.613	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.800	-0.870	18.878	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	238	HIS	0	-0.181	-0.116	22.500	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.062	0.048	25.039	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.008	-0.022	27.827	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.015	0.020	30.327	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.003	0.026	31.163	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:1:MET)