FMO DATABASE

FMODB ID: ZNVVN

Calculation Name: 1UEB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UEB

Chain ID: A

ChEMBL ID:

UniProt ID: Q76G20

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	OptAll
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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1705659.795446
FMO2-HF: Nuclear repulsion	1634301.366553
FMO2-HF: Total energy	-71358.428893
FMO2-MP2: Total energy	-71565.127877

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.
-17.363	-16.465	18.433	-5.738	-13.591	-0.08

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 : -0.036 / q_NPA : -0.003

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	SER	0	-0.050	-0.027	3.888	-0.387	1.546	-0.007	-1.034	-0.892	0.005
4	A	4	VAL	0	0.025	0.014	6.470	0.212	0.212	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.049	-0.048	8.474	0.229	0.229	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.812	-0.887	7.740	-2.467	-2.467	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.028	0.009	8.498	0.075	0.075	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.834	0.908	10.944	1.152	1.152	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.032	0.008	13.809	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.035	0.036	15.391	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.035	-0.036	8.997	-0.050	-0.050	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.876	0.940	9.912	0.440	0.440	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.009	-0.005	6.439	-0.355	-0.355	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.845	0.918	7.196	-2.773	-2.773	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.056	-0.034	6.733	0.234	0.234	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.817	-0.899	8.644	0.425	0.425	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.002	0.009	10.450	-0.114	-0.114	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.004	0.020	12.206	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.050	0.025	11.481	0.152	0.152	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.045	-0.038	11.068	-0.183	-0.183	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.778	-0.886	12.141	-0.296	-0.296	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.063	-0.007	12.303	0.033	0.033	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.002	-0.012	14.153	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.854	-0.911	17.327	-0.197	-0.197	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.012	-0.021	13.313	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.000	0.017	16.604	0.040	0.040	0.000	0.000	0.000	0.000
27	A	27	HIS	0	0.045	0.022	15.746	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.006	-0.002	17.364	0.056	0.056	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.882	0.920	19.006	0.277	0.277	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.061	0.051	21.458	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.028	0.018	24.800	0.021	0.021	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.944	0.947	24.543	0.134	0.134	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.014	0.013	23.074	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.030	0.016	18.792	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.000	-0.006	16.586	0.019	0.019	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.870	0.935	15.198	0.224	0.224	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.007	0.009	11.963	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.017	-0.007	14.346	0.048	0.048	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.005	-0.006	13.213	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.862	0.923	15.365	0.219	0.219	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.024	-0.006	10.785	-0.060	-0.060	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.895	0.950	16.085	0.201	0.201	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.046	0.019	16.023	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.012	0.004	13.601	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.811	-0.864	17.109	0.379	0.379	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.040	-0.027	19.796	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.031	0.006	21.730	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.030	0.001	19.368	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.001	-0.014	18.776	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.016	-0.001	14.161	0.024	0.024	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.885	-0.931	16.532	-0.196	-0.196	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.805	0.891	9.586	-0.173	-0.173	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.008	-0.011	14.229	-0.059	-0.059	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.029	0.025	8.609	0.022	0.022	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.048	-0.043	11.838	0.013	0.013	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.008	-0.014	10.832	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.006	0.004	10.358	-0.134	-0.134	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.821	-0.893	7.117	-0.431	-0.431	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.859	0.903	2.273	1.009	1.663	1.267	-0.447	-1.473	0.003
60	A	60	LEU	0	-0.010	-0.007	2.906	-0.898	0.368	0.815	-0.433	-1.648	-0.004
61	A	61	GLU	-1	-0.742	-0.857	2.416	0.122	1.882	7.531	-4.007	-5.283	-0.026
62	A	62	ASP	-1	-0.873	-0.933	1.903	-15.589	-20.513	8.828	0.191	-4.095	-0.058
63	A	63	ILE	0	-0.026	-0.008	4.731	0.966	1.175	-0.001	-0.008	-0.200	0.000
64	A	64	TYR	0	-0.078	-0.057	7.396	-0.342	-0.342	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.032	-0.034	9.782	0.194	0.194	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.823	-0.868	13.260	-0.145	-0.145	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.039	-0.037	16.405	0.028	0.028	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.760	0.863	19.253	-0.060	-0.060	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.916	-0.964	22.632	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.005	0.004	24.115	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.038	-0.030	27.953	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.014	-0.007	31.753	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.041	-0.026	33.144	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.038	-0.033	35.653	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.025	0.004	35.714	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.874	-0.941	34.953	0.098	0.098	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.018	-0.002	35.777	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.936	-0.982	33.410	0.092	0.092	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.942	-0.969	29.914	0.167	0.167	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.082	-0.030	31.386	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.020	0.023	30.886	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.008	-0.013	28.556	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.016	0.004	30.085	0.011	0.011	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.800	-0.892	24.288	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.023	-0.019	27.678	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.960	-0.959	24.232	-0.066	-0.066	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.079	-0.095	23.318	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.103	-0.051	26.769	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.833	-0.870	23.279	0.111	0.111	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.015	-0.016	27.641	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.007	-0.014	23.492	0.016	0.016	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.022	0.030	27.815	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.005	-0.006	25.825	0.017	0.017	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.035	0.018	26.512	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.956	0.964	28.387	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.045	-0.016	27.434	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.774	0.851	20.288	-0.265	-0.265	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.013	0.000	25.517	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.030	-0.023	26.267	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.079	0.030	29.054	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.000	-0.001	31.989	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.946	-0.962	33.541	0.040	0.040	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.020	0.010	35.748	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.032	-0.008	30.001	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.868	0.912	36.043	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.886	-0.959	37.431	0.039	0.039	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.003	0.002	36.983	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.076	-0.001	34.236	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.012	0.010	29.827	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.067	-0.027	28.506	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.023	0.021	23.746	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.033	0.006	23.200	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.900	-0.932	18.129	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.005	0.012	17.907	0.052	0.052	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.033	-0.070	10.551	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.910	-0.934	12.810	0.966	0.966	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.016	0.021	15.095	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.026	-0.019	18.200	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.062	0.025	19.116	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.045	-0.003	15.759	0.021	0.021	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.830	0.914	19.970	-0.090	-0.090	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.035	0.024	22.308	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.020	-0.006	23.647	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.040	0.038	26.541	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.054	0.010	29.338	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.003	0.007	30.587	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.006	0.014	32.224	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.005	0.011	34.840	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.818	-0.923	37.460	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.008	0.010	39.594	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.862	0.915	43.176	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.023	0.021	46.754	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.050	-0.034	48.452	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.900	-0.937	50.844	0.015	0.015	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.025	-0.003	51.600	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.016	0.000	53.950	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.013	0.000	57.376	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.000	59.162	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.020	-0.022	58.636	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.886	0.952	59.507	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.059	0.027	56.420	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.840	-0.900	53.034	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.031	-0.034	55.054	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.024	-0.022	57.713	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.047	-0.027	59.067	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.031	0.046	55.322	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.014	-0.017	54.033	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.032	-0.028	50.820	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.806	0.906	52.201	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.045	0.032	50.023	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.023	-0.006	48.559	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.014	0.009	47.587	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.006	-0.012	42.600	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.806	-0.905	43.592	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.030	-0.020	39.707	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.022	-0.003	42.267	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.009	0.020	40.834	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.031	-0.022	42.893	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.013	0.016	42.360	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.034	-0.029	45.273	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.005	-0.003	46.786	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.017	0.003	48.786	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.000	0.001	51.989	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.069	-0.034	51.341	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.017	0.002	49.853	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.799	-0.891	53.198	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.013	-0.013	53.193	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.004	0.011	52.393	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.834	-0.903	50.604	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.009	-0.012	45.130	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.024	-0.005	44.269	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.809	0.892	41.174	0.032	0.032	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.011	-0.002	38.794	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.792	-0.895	34.918	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.056	-0.057	32.281	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.784	0.887	28.606	0.038	0.038	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.073	-0.069	32.542	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.038	0.022	35.788	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.909	-0.920	38.043	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.013	-0.005	40.676	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.010	-0.013	39.493	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.013	-0.008	42.723	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.841	0.925	45.370	0.019	0.019	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.002	0.018	44.850	-0.005	-0.005	0.000	0.000	0.000	0.000

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