FMO DATABASE

FMODB ID: 9M832

Calculation Name: 3B02-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B02

Chain ID: A

ChEMBL ID:

UniProt ID: Q53W63

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2206906.348144
FMO2-HF: Nuclear repulsion	2129990.405833
FMO2-HF: Total energy	-76915.942311
FMO2-MP2: Total energy	-77143.208986

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.
-17.293	-13.077	24.072	-10.663	-17.624	-0.058

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 : -0.028 / q_NPA : -0.004

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	0.844	0.915	3.806	-0.794	2.192	-0.029	-1.506	-1.451	0.005
4	A	4	PHE	0	0.012	0.000	5.541	-0.285	-0.285	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.061	0.040	9.044	0.163	0.163	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.728	0.819	12.243	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.743	0.833	14.956	-0.058	-0.058	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.860	-0.896	11.693	-0.482	-0.482	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.010	-0.018	14.215	0.069	0.069	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.090	-0.046	8.844	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.026	0.000	11.463	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.003	0.004	14.105	0.051	0.051	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.878	0.936	17.901	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.037	-0.026	20.770	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.880	-0.934	16.765	-0.199	-0.199	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.824	-0.891	16.678	-0.107	-0.107	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.013	0.000	15.123	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.781	0.851	12.893	0.219	0.219	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.036	-0.015	7.483	0.038	0.038	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.035	0.047	10.165	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.025	-0.003	6.298	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.803	0.877	4.002	-1.323	-1.223	-0.001	-0.014	-0.085	0.000
23	A	23	LEU	0	-0.026	0.000	6.007	0.809	0.973	-0.001	-0.008	-0.155	0.000
24	A	24	GLU	-1	-0.796	-0.866	2.364	-2.729	-2.084	4.568	-2.093	-3.120	-0.018
25	A	25	GLU	-1	-0.812	-0.904	5.696	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.032	0.012	8.169	0.039	0.039	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.003	-0.011	11.211	0.038	0.038	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.017	0.016	10.947	-0.059	-0.059	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.756	0.853	14.027	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.006	0.005	16.265	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.017	-0.015	18.445	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.755	-0.856	21.520	0.023	0.023	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.005	0.007	24.438	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.026	-0.031	26.739	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.019	-0.008	30.252	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.834	-0.881	33.290	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.012	0.012	31.398	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.825	0.884	30.308	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.001	0.021	22.933	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.006	-0.002	26.063	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.023	0.007	21.510	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.010	0.011	21.984	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.784	0.845	16.193	-0.267	-0.267	0.000	0.000	0.000	0.000
44	A	44	HIS	0	0.021	0.032	18.047	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.025	-0.014	12.123	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.035	-0.003	13.633	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.006	0.001	9.630	0.066	0.066	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.021	-0.013	8.819	-0.162	-0.162	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.811	-0.858	9.898	0.381	0.381	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.008	-0.018	9.973	0.199	0.199	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.017	-0.004	8.793	-0.112	-0.112	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.090	0.046	12.037	0.028	0.028	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.796	-0.890	13.693	0.231	0.231	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.696	-0.852	16.160	0.107	0.107	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.007	0.017	13.823	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.116	-0.067	15.502	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.963	-0.990	17.612	0.078	0.078	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.014	0.033	20.087	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.844	0.895	19.921	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.017	0.013	19.045	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.025	0.003	12.109	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.796	0.864	18.728	-0.056	-0.056	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.021	-0.021	19.443	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.036	0.022	17.695	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.006	0.023	13.596	0.032	0.032	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.760	-0.862	14.598	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.039	0.029	11.704	0.073	0.073	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.013	0.008	13.581	-0.057	-0.057	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.005	-0.015	12.236	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.873	-0.929	10.255	-0.122	-0.122	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.014	-0.010	8.545	0.113	0.113	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.008	0.009	2.347	0.043	-1.914	5.534	-1.122	-2.454	0.001
73	A	73	VAL	0	0.011	0.007	4.147	0.186	0.954	0.018	-0.240	-0.546	0.000
74	A	74	GLN	0	0.085	0.027	2.109	-11.865	-10.127	13.891	-6.310	-9.320	-0.047
75	A	75	GLY	0	-0.006	0.006	2.905	-0.807	-1.147	0.093	0.633	-0.386	0.001
76	A	76	LEU	0	-0.050	-0.035	4.905	0.306	0.418	-0.001	-0.003	-0.107	0.000
77	A	77	GLU	-1	-0.877	-0.940	7.668	-0.080	-0.080	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.003	-0.012	10.689	0.052	0.052	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.935	0.941	13.763	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.007	0.024	12.306	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.060	-0.005	12.682	0.075	0.075	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.764	-0.885	14.869	0.284	0.284	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.025	0.005	17.024	0.011	0.011	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.839	-0.903	14.211	0.320	0.320	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.060	-0.029	12.965	0.019	0.019	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.058	0.025	14.124	0.019	0.019	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.010	0.013	17.013	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.779	0.862	11.513	-0.412	-0.412	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.011	0.014	13.171	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.037	0.024	15.177	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.939	0.964	17.444	-0.229	-0.229	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.035	-0.031	14.102	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.066	0.036	16.300	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.014	0.016	18.339	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.899	0.941	16.348	-0.288	-0.288	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.002	-0.015	14.933	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.009	0.021	19.539	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.862	0.894	21.993	-0.190	-0.190	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.811	0.867	16.102	-0.338	-0.338	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.020	-0.005	22.392	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.048	0.031	24.080	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.003	0.006	26.222	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.065	-0.055	24.769	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.885	-0.958	26.883	0.085	0.085	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.000	0.011	29.397	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.032	-0.001	28.281	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.056	-0.028	28.206	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.082	-0.042	31.931	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.013	-0.001	34.572	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.020	0.005	35.762	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.874	-0.939	37.871	0.036	0.036	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.016	-0.013	34.136	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.721	0.797	35.367	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.057	0.039	35.695	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.824	0.917	32.417	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.011	-0.011	31.148	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.005	0.012	30.695	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.819	0.902	29.643	-0.070	-0.070	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.020	-0.028	22.430	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.026	-0.019	26.027	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.011	0.000	26.387	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.020	0.007	20.438	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.006	-0.008	21.022	0.017	0.017	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.031	-0.016	21.707	0.013	0.013	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.927	-0.938	21.622	0.146	0.146	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.057	-0.041	17.634	0.035	0.035	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.041	-0.031	13.473	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.025	0.004	16.144	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.054	-0.019	18.783	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.014	0.007	19.982	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.961	0.972	22.268	-0.078	-0.078	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.789	-0.880	25.262	0.032	0.032	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.942	0.963	28.001	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.054	-0.015	31.291	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.051	0.030	30.601	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.009	-0.012	25.694	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.010	-0.007	22.310	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.057	0.034	23.157	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.044	-0.023	20.516	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.015	0.008	21.381	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.044	-0.044	23.706	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	HIS	0	0.004	-0.036	26.071	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.799	-0.883	26.687	0.011	0.011	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.715	-0.791	21.026	0.057	0.057	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.026	0.014	25.261	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.025	0.008	27.781	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.785	-0.890	25.511	0.040	0.040	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.036	-0.005	24.878	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.027	-0.033	26.947	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.033	0.029	30.385	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.040	-0.020	32.184	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.065	0.035	32.776	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.874	0.889	31.317	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.843	-0.903	33.290	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.005	-0.006	36.715	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.033	0.025	31.231	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.044	-0.030	34.663	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.855	0.922	35.684	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.053	0.030	36.492	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.030	0.017	31.560	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.095	-0.035	35.925	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.770	-0.867	39.013	0.021	0.021	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.063	0.024	35.126	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.851	0.918	34.541	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.804	0.900	38.594	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.834	-0.894	41.303	0.029	0.029	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.008	0.020	39.934	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.006	0.010	36.514	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.024	-0.012	32.912	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.034	0.021	33.260	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.006	0.010	31.231	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.005	-0.005	30.103	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.011	0.001	26.974	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.938	0.963	21.589	0.021	0.021	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.898	0.978	23.944	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.012	0.001	26.571	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.066	-0.058	28.042	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.012	-0.014	27.706	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.028	-0.018	31.418	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.846	-0.912	34.728	0.044	0.044	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.003	-0.011	30.504	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.090	0.051	33.998	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.059	-0.043	36.877	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.008	-0.005	32.060	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.912	-0.962	32.720	0.075	0.075	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.890	0.954	34.900	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.859	-0.896	36.599	0.040	0.040	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.029	-0.007	33.016	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.004	0.015	35.042	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.029	-0.008	33.193	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.019	-0.003	29.045	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.009	-0.003	25.309	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.871	-0.926	24.066	0.150	0.150	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.071	0.033	21.808	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.035	0.009	19.354	0.007	0.007	0.000	0.000	0.000	0.000

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