FMO DATABASE

FMODB ID: YV442

Calculation Name: 1J2W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J2W

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SJ28

Base Structure: X-ray

Registration Date: 2023-09-23

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2370815.704805
FMO2-HF: Nuclear repulsion	2292304.393095
FMO2-HF: Total energy	-78511.311709
FMO2-MP2: Total energy	-78742.828429

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.
-6.208	-0.51	2.866	-3.932	-4.631	-0.011

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 : 0.062 / q_NPA : 0.016

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	LEU	0	-0.026	-0.022	3.267	-1.547	0.466	0.005	-0.846	-1.172	0.002
4	A	4	ALA	0	0.054	0.039	3.341	0.450	1.051	0.027	-0.171	-0.456	0.000
5	A	5	ALA	0	0.034	0.013	4.877	0.632	0.740	-0.001	-0.008	-0.099	0.000
6	A	6	HIS	1	0.840	0.915	7.715	1.325	1.325	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.006	0.006	6.069	0.230	0.230	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.719	-0.823	9.744	-0.587	-0.587	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.065	-0.055	10.676	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.062	-0.052	12.275	0.082	0.082	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.010	0.012	15.727	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.005	-0.021	18.512	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.827	0.921	21.753	0.209	0.209	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.050	0.005	23.768	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.029	-0.017	26.933	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.012	0.011	22.850	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.042	0.027	24.540	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.048	0.006	23.910	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.936	-0.957	23.213	-0.144	-0.144	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.770	-0.877	20.705	-0.200	-0.200	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.014	-0.009	19.214	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.026	-0.015	18.920	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.979	1.006	14.824	0.235	0.235	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.008	0.001	14.873	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.012	-0.022	14.001	-0.069	-0.069	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.944	-0.974	14.371	-0.264	-0.264	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.828	-0.911	10.892	-0.461	-0.461	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.029	-0.020	9.811	-0.123	-0.123	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.066	-0.034	9.853	-0.144	-0.144	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.977	-0.975	8.770	-0.275	-0.275	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.038	-0.040	5.024	0.025	0.025	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.005	0.013	4.935	-0.777	-0.696	-0.001	-0.002	-0.078	0.000
33	A	33	PHE	0	-0.068	-0.028	5.489	-0.288	-0.288	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.038	-0.009	8.324	0.203	0.203	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.019	0.009	10.875	0.138	0.138	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.010	0.018	12.537	-0.064	-0.064	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.065	-0.028	15.067	0.055	0.055	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.009	0.010	17.728	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.053	0.017	20.472	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.094	0.050	24.233	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.043	-0.023	26.514	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.041	-0.040	23.862	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.011	0.007	23.605	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.037	0.013	24.788	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	TRP	0	0.007	0.010	21.279	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.028	0.009	19.545	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.857	0.945	20.170	0.292	0.292	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.010	-0.008	23.656	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.884	0.964	20.890	0.207	0.207	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.032	-0.032	18.389	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.027	0.014	20.644	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.013	-0.016	19.506	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.027	-0.006	16.506	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.002	0.008	11.734	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.015	0.004	12.530	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.945	0.969	13.909	0.631	0.631	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.043	-0.018	16.428	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.017	-0.010	17.128	0.027	0.027	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.025	-0.003	19.753	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.072	-0.033	22.333	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.028	0.015	24.746	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.004	-0.003	28.376	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.031	0.009	23.461	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.014	-0.026	26.991	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.030	-0.016	28.596	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.051	0.050	31.765	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.033	-0.016	32.787	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.012	-0.005	33.741	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.858	-0.933	36.932	-0.092	-0.092	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.963	0.980	36.769	0.089	0.089	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.842	-0.937	36.923	-0.101	-0.101	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.023	-0.005	35.434	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.758	0.857	32.484	0.131	0.131	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.019	0.015	32.711	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.020	0.000	33.948	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.883	-0.937	30.387	-0.166	-0.166	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.013	-0.002	29.370	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.044	0.019	29.782	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.047	-0.019	31.788	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.008	-0.006	26.729	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	CYS	0	0.016	0.006	27.052	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.015	0.012	28.120	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.881	0.927	28.852	0.146	0.146	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.024	0.006	25.419	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.047	-0.019	23.035	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.794	-0.888	19.947	-0.342	-0.342	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.795	-0.907	18.517	-0.450	-0.450	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.004	0.006	22.185	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.711	-0.868	20.194	-0.353	-0.353	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.012	0.015	23.691	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.020	0.007	26.990	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.019	0.026	28.831	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.043	0.024	31.825	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.036	-0.007	30.824	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.007	0.006	34.938	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.888	0.940	38.368	0.088	0.088	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.033	0.022	35.096	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.912	0.967	37.074	0.088	0.088	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.046	-0.025	38.661	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.000	0.008	40.115	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.864	-0.939	40.803	-0.081	-0.081	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.004	-0.032	37.200	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.848	-0.911	38.729	-0.086	-0.086	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.054	-0.023	37.873	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.054	-0.030	34.741	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.896	-0.946	35.393	-0.109	-0.109	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.007	0.002	36.385	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.797	-0.897	34.259	-0.130	-0.130	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.052	-0.019	30.816	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.916	0.966	32.968	0.117	0.117	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.001	-0.001	35.399	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.001	-0.011	29.989	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.750	0.857	27.472	0.188	0.188	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.948	-0.988	32.075	-0.115	-0.115	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.038	0.004	33.463	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.062	-0.028	28.546	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.015	0.010	29.617	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.039	-0.025	28.203	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.006	0.023	25.261	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.017	0.011	20.534	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.005	-0.014	23.602	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.771	0.882	17.906	0.404	0.404	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.026	0.010	23.800	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.060	-0.045	23.460	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.018	-0.009	25.887	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.800	-0.870	26.531	-0.171	-0.171	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.019	-0.042	25.507	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.042	-0.006	27.885	0.010	0.010	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.037	-0.021	29.203	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.065	-0.030	31.260	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.019	0.019	32.114	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.046	0.001	31.204	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.877	-0.950	32.513	-0.083	-0.083	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.913	-0.959	35.040	-0.091	-0.091	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.003	0.005	28.512	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.008	-0.002	31.468	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.963	0.979	32.662	0.082	0.082	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.002	0.007	31.786	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.003	-0.003	29.286	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.798	-0.872	30.575	-0.117	-0.117	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.023	0.009	33.346	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.031	0.007	29.561	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.014	-0.007	28.613	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.871	0.944	31.012	0.096	0.096	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.051	0.030	33.685	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.036	-0.028	31.480	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.040	-0.012	27.001	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.772	-0.862	23.720	-0.227	-0.227	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.079	-0.056	17.622	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.026	0.030	22.944	0.015	0.015	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.829	0.911	19.524	0.297	0.297	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.017	0.017	21.021	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.029	-0.006	21.883	0.029	0.029	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.026	-0.036	22.235	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.059	-0.036	21.980	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.077	-0.045	22.767	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.054	0.049	26.135	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.052	-0.027	27.751	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.843	0.903	24.794	0.157	0.157	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.016	0.001	21.456	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.021	-0.012	18.861	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.038	0.046	20.576	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.039	-0.005	17.434	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.887	-0.955	21.019	-0.118	-0.118	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.780	-0.854	22.980	-0.164	-0.164	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.035	-0.019	18.675	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.044	0.022	21.868	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.080	-0.033	23.695	0.009	0.009	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.033	0.006	23.539	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.002	0.021	21.418	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.907	0.966	24.575	0.112	0.112	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.018	0.017	27.866	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.037	0.017	26.101	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.100	-0.056	28.080	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.002	-0.004	25.547	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.752	0.851	26.633	0.118	0.118	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.035	0.024	25.082	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	GLN	0	0.000	0.028	18.380	-0.034	-0.034	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.049	0.028	19.931	0.011	0.011	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.746	0.862	16.001	0.405	0.405	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.021	0.016	16.159	0.041	0.041	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.002	-0.013	16.229	-0.060	-0.060	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.052	0.028	17.635	0.036	0.036	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.017	-0.010	18.398	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.005	0.015	12.002	0.016	0.016	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.894	0.928	13.489	0.312	0.312	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.788	-0.852	10.674	-0.294	-0.294	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.984	0.982	4.390	-0.406	-0.343	-0.001	-0.003	-0.058	0.000
189	A	189	GLU	-1	-0.832	-0.923	8.228	-0.070	-0.070	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.049	-0.058	11.233	0.018	0.018	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.004	-0.010	8.932	0.016	0.016	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.013	0.000	7.406	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.847	0.938	10.748	0.200	0.200	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.017	-0.009	13.791	0.027	0.027	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.021	-0.008	9.640	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.935	0.981	13.868	0.066	0.066	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.054	-0.024	15.775	0.026	0.026	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.025	0.002	17.338	0.019	0.019	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.052	-0.007	15.761	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.017	-0.028	14.777	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.779	0.872	13.033	0.478	0.478	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.018	0.000	9.819	0.084	0.084	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.002	-0.002	12.840	-0.053	-0.053	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.031	-0.048	10.992	0.056	0.056	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.058	0.039	13.277	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.027	0.000	11.993	0.043	0.043	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.067	0.040	8.305	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.071	0.033	6.728	-0.250	-0.250	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.014	-0.006	7.282	-0.098	-0.098	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.081	-0.032	6.567	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.039	-0.013	2.148	-1.989	-0.867	2.685	-2.026	-1.781	-0.003
212	A	212	ALA	0	-0.022	0.009	2.925	-3.381	-1.671	0.152	-0.876	-0.987	-0.010

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