FMO DATABASE

FMODB ID: YVJY2

Calculation Name: 3A1Y-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A1Y

Chain ID: G

ChEMBL ID:

UniProt ID: O74109

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1980277.669148
FMO2-HF: Nuclear repulsion	1897229.048443
FMO2-HF: Total energy	-83048.620705
FMO2-MP2: Total energy	-83292.024605

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(G:1:MET)

Summations of interaction energy for fragment #1(G: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.
-3.51	0.387	0.01	-1.878	-2.028	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.051

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	G	3	HIS	0	-0.018	0.007	3.393	-2.091	1.385	-0.029	-1.765	-1.682	-0.004
4	G	4	VAL	0	0.006	-0.015	4.944	0.386	0.386	0.000	0.000	0.000	0.000
5	G	5	ALA	0	-0.056	0.000	6.626	-0.119	-0.119	0.000	0.000	0.000	0.000
6	G	6	GLU	-1	-0.828	-0.919	4.964	-2.179	-2.251	-0.001	-0.006	0.080	0.000
7	G	7	TRP	0	-0.051	-0.024	7.374	0.204	0.204	0.000	0.000	0.000	0.000
8	G	8	LYS	1	0.995	0.979	9.035	0.428	0.428	0.000	0.000	0.000	0.000
9	G	9	LYS	1	0.921	0.944	12.134	0.232	0.232	0.000	0.000	0.000	0.000
10	G	10	LYS	1	1.001	1.020	3.152	-0.007	0.486	0.040	-0.107	-0.426	0.001
11	G	11	GLU	-1	-0.897	-0.948	7.738	-0.773	-0.773	0.000	0.000	0.000	0.000
12	G	12	VAL	0	-0.004	-0.006	10.053	0.071	0.071	0.000	0.000	0.000	0.000
13	G	13	GLU	-1	-0.973	-0.964	10.351	0.015	0.015	0.000	0.000	0.000	0.000
14	G	14	GLU	-1	-0.899	-0.955	9.584	0.174	0.174	0.000	0.000	0.000	0.000
15	G	15	LEU	0	0.019	-0.002	12.134	0.027	0.027	0.000	0.000	0.000	0.000
16	G	16	ALA	0	0.027	-0.055	14.343	0.026	0.026	0.000	0.000	0.000	0.000
17	G	17	LYS	1	0.917	0.937	11.998	-0.084	-0.084	0.000	0.000	0.000	0.000
18	G	18	LEU	0	-0.002	0.031	14.220	0.011	0.011	0.000	0.000	0.000	0.000
19	G	19	ILE	0	0.052	0.020	16.990	0.012	0.012	0.000	0.000	0.000	0.000
20	G	20	LYS	1	0.872	0.936	19.762	0.035	0.035	0.000	0.000	0.000	0.000
21	G	21	SER	0	-0.073	-0.034	19.137	0.016	0.016	0.000	0.000	0.000	0.000
22	G	22	TYR	0	-0.065	-0.024	18.201	0.010	0.010	0.000	0.000	0.000	0.000
23	G	23	PRO	0	0.011	0.019	23.257	-0.006	-0.006	0.000	0.000	0.000	0.000
24	G	24	VAL	0	0.017	0.027	25.565	-0.005	-0.005	0.000	0.000	0.000	0.000
25	G	25	ILE	0	-0.044	-0.032	21.881	-0.006	-0.006	0.000	0.000	0.000	0.000
26	G	26	ALA	0	0.018	0.013	23.299	0.001	0.001	0.000	0.000	0.000	0.000
27	G	27	LEU	0	-0.009	0.001	21.598	-0.016	-0.016	0.000	0.000	0.000	0.000
28	G	28	VAL	0	-0.004	-0.009	20.939	0.012	0.012	0.000	0.000	0.000	0.000
29	G	29	ASP	-1	-0.726	-0.847	22.041	-0.130	-0.130	0.000	0.000	0.000	0.000
30	G	30	VAL	0	-0.058	-0.051	17.794	0.008	0.008	0.000	0.000	0.000	0.000
31	G	31	SER	0	-0.096	-0.059	20.906	0.007	0.007	0.000	0.000	0.000	0.000
32	G	32	SER	0	0.025	0.022	22.276	0.007	0.007	0.000	0.000	0.000	0.000
33	G	33	MET	0	-0.047	-0.011	20.424	0.011	0.011	0.000	0.000	0.000	0.000
34	G	34	PRO	0	0.014	0.010	20.057	-0.010	-0.010	0.000	0.000	0.000	0.000
35	G	35	ALA	0	0.040	0.004	15.202	0.000	0.000	0.000	0.000	0.000	0.000
36	G	36	TYR	0	-0.004	-0.001	16.431	-0.005	-0.005	0.000	0.000	0.000	0.000
37	G	37	PRO	0	0.054	0.014	18.282	0.003	0.003	0.000	0.000	0.000	0.000
38	G	38	LEU	0	0.083	0.051	15.513	-0.003	-0.003	0.000	0.000	0.000	0.000
39	G	39	SER	0	-0.064	-0.031	14.943	-0.012	-0.012	0.000	0.000	0.000	0.000
40	G	40	GLN	0	-0.019	-0.017	16.304	0.015	0.015	0.000	0.000	0.000	0.000
41	G	41	MET	0	0.083	0.051	19.638	0.005	0.005	0.000	0.000	0.000	0.000
42	G	42	ARG	1	0.861	0.930	12.095	0.226	0.226	0.000	0.000	0.000	0.000
43	G	43	ARG	1	0.836	0.898	16.921	-0.062	-0.062	0.000	0.000	0.000	0.000
44	G	44	LEU	0	0.087	0.051	18.401	0.007	0.007	0.000	0.000	0.000	0.000
45	G	45	ILE	0	-0.018	0.005	19.370	0.002	0.002	0.000	0.000	0.000	0.000
46	G	46	ARG	1	0.904	0.947	12.479	0.016	0.016	0.000	0.000	0.000	0.000
47	G	47	GLU	-1	-0.926	-0.939	19.315	0.055	0.055	0.000	0.000	0.000	0.000
48	G	48	ASN	0	-0.072	-0.033	22.414	0.004	0.004	0.000	0.000	0.000	0.000
49	G	49	GLY	0	0.023	0.025	22.910	-0.005	-0.005	0.000	0.000	0.000	0.000
50	G	50	GLY	0	0.049	0.014	20.757	-0.002	-0.002	0.000	0.000	0.000	0.000
51	G	51	LEU	0	-0.096	-0.054	14.982	0.003	0.003	0.000	0.000	0.000	0.000
52	G	52	LEU	0	0.050	0.034	15.963	-0.007	-0.007	0.000	0.000	0.000	0.000
53	G	53	ARG	1	0.838	0.917	11.098	0.133	0.133	0.000	0.000	0.000	0.000
54	G	54	VAL	0	0.060	0.037	12.092	0.033	0.033	0.000	0.000	0.000	0.000
55	G	55	SER	0	0.024	0.001	12.387	-0.096	-0.096	0.000	0.000	0.000	0.000
56	G	56	ARG	1	0.937	0.963	14.431	0.273	0.273	0.000	0.000	0.000	0.000
57	G	57	ASN	0	0.013	-0.011	17.417	0.027	0.027	0.000	0.000	0.000	0.000
58	G	58	THR	0	0.006	-0.005	13.609	0.011	0.011	0.000	0.000	0.000	0.000
59	G	59	LEU	0	0.047	0.035	16.319	0.007	0.007	0.000	0.000	0.000	0.000
60	G	60	ILE	0	0.029	0.029	17.687	0.023	0.023	0.000	0.000	0.000	0.000
61	G	61	GLU	-1	-0.908	-0.984	16.458	-0.210	-0.210	0.000	0.000	0.000	0.000
62	G	62	LEU	0	0.131	0.042	20.481	0.014	0.014	0.000	0.000	0.000	0.000
63	G	63	ALA	0	0.013	0.017	22.347	0.015	0.015	0.000	0.000	0.000	0.000
64	G	64	ILE	0	-0.021	-0.014	18.676	0.008	0.008	0.000	0.000	0.000	0.000
65	G	65	LYN	0	-0.088	0.047	17.116	0.023	0.023	0.000	0.000	0.000	0.000
66	G	66	LYS	1	0.897	0.952	22.497	0.077	0.077	0.000	0.000	0.000	0.000
67	G	67	ALA	0	-0.016	0.005	24.735	0.007	0.007	0.000	0.000	0.000	0.000
68	G	68	ALA	0	-0.088	-0.046	22.384	0.007	0.007	0.000	0.000	0.000	0.000
69	G	69	LYN	0	-0.023	-0.021	23.387	0.006	0.006	0.000	0.000	0.000	0.000
70	G	70	GLU	-1	-0.917	-0.961	27.450	-0.029	-0.029	0.000	0.000	0.000	0.000
71	G	71	LEU	0	0.007	0.017	27.551	-0.001	-0.001	0.000	0.000	0.000	0.000
72	G	72	GLY	0	0.045	0.000	31.144	-0.002	-0.002	0.000	0.000	0.000	0.000
73	G	73	LYS	1	0.837	0.955	23.759	0.068	0.068	0.000	0.000	0.000	0.000
74	G	74	PRO	0	-0.104	-0.047	26.069	-0.006	-0.006	0.000	0.000	0.000	0.000
75	G	75	GLU	-1	-0.808	-0.911	25.730	-0.128	-0.128	0.000	0.000	0.000	0.000
76	G	76	LEU	0	-0.160	-0.119	28.131	0.007	0.007	0.000	0.000	0.000	0.000
77	G	77	GLU	-1	-0.916	-0.948	31.004	-0.051	-0.051	0.000	0.000	0.000	0.000
78	G	78	LYN	0	-0.011	0.035	28.303	0.006	0.006	0.000	0.000	0.000	0.000
79	G	79	LEU	0	-0.006	0.003	32.252	0.002	0.002	0.000	0.000	0.000	0.000
80	G	80	VAL	0	0.006	-0.017	32.335	0.000	0.000	0.000	0.000	0.000	0.000
81	G	81	GLU	-1	-0.895	-0.945	24.786	-0.124	-0.124	0.000	0.000	0.000	0.000
82	G	82	TYR	0	0.026	0.024	28.412	-0.005	-0.005	0.000	0.000	0.000	0.000
83	G	83	ILE	0	-0.069	-0.028	21.205	-0.006	-0.006	0.000	0.000	0.000	0.000
84	G	84	ASP	-1	-0.770	-0.894	24.599	-0.114	-0.114	0.000	0.000	0.000	0.000
85	G	85	ARG	1	0.871	0.908	22.640	0.127	0.127	0.000	0.000	0.000	0.000
86	G	86	GLY	0	-0.017	-0.007	19.416	0.005	0.005	0.000	0.000	0.000	0.000
87	G	87	ALA	0	0.084	0.057	20.472	0.010	0.010	0.000	0.000	0.000	0.000
88	G	88	GLY	0	-0.090	-0.048	17.778	-0.037	-0.037	0.000	0.000	0.000	0.000
89	G	89	ILE	0	-0.011	-0.012	16.630	0.019	0.019	0.000	0.000	0.000	0.000
90	G	90	LEU	0	-0.011	-0.013	17.712	-0.012	-0.012	0.000	0.000	0.000	0.000
91	G	91	VAL	0	-0.010	0.019	17.903	0.007	0.007	0.000	0.000	0.000	0.000
92	G	92	THR	0	0.054	0.001	20.637	0.010	0.010	0.000	0.000	0.000	0.000
93	G	93	ASN	0	0.014	-0.002	23.258	-0.001	-0.001	0.000	0.000	0.000	0.000
94	G	94	MET	0	-0.060	-0.015	26.026	0.001	0.001	0.000	0.000	0.000	0.000
95	G	95	ASN	0	0.094	0.047	28.054	-0.007	-0.007	0.000	0.000	0.000	0.000
96	G	96	PRO	0	0.099	0.046	29.727	-0.001	-0.001	0.000	0.000	0.000	0.000
97	G	97	PHE	0	0.052	0.031	30.798	-0.002	-0.002	0.000	0.000	0.000	0.000
98	G	98	LYS	1	0.842	0.929	30.450	0.009	0.009	0.000	0.000	0.000	0.000
99	G	99	LEU	0	0.027	0.007	24.587	0.001	0.001	0.000	0.000	0.000	0.000
100	G	100	TYR	0	0.060	0.033	28.473	-0.001	-0.001	0.000	0.000	0.000	0.000
101	G	101	LYN	0	0.058	0.033	30.549	-0.001	-0.001	0.000	0.000	0.000	0.000
102	G	102	PHE	0	-0.049	-0.036	24.242	0.002	0.002	0.000	0.000	0.000	0.000
103	G	103	LEU	0	0.027	0.019	23.957	0.002	0.002	0.000	0.000	0.000	0.000
104	G	104	GLN	0	-0.060	-0.033	27.705	-0.002	-0.002	0.000	0.000	0.000	0.000
105	G	105	GLN	0	-0.008	-0.011	31.008	0.003	0.003	0.000	0.000	0.000	0.000
106	G	106	ASN	0	-0.094	-0.049	26.758	0.009	0.009	0.000	0.000	0.000	0.000
107	G	107	ARG	1	0.932	0.986	26.561	0.030	0.030	0.000	0.000	0.000	0.000
108	G	108	GLN	0	0.026	0.016	26.455	-0.002	-0.002	0.000	0.000	0.000	0.000
109	G	109	PRO	0	-0.064	-0.033	22.942	-0.001	-0.001	0.000	0.000	0.000	0.000
110	G	183	GLN	0	-0.005	-0.033	31.821	0.002	0.002	0.000	0.000	0.000	0.000
111	G	184	PRO	0	-0.004	0.019	32.212	-0.001	-0.001	0.000	0.000	0.000	0.000
112	G	185	LEU	0	-0.031	-0.013	29.045	-0.002	-0.002	0.000	0.000	0.000	0.000
113	G	186	GLU	-1	-0.892	-0.951	29.706	-0.006	-0.006	0.000	0.000	0.000	0.000
114	G	187	VAL	0	-0.059	-0.028	24.714	-0.004	-0.004	0.000	0.000	0.000	0.000
115	G	188	GLY	0	0.013	-0.019	25.007	0.005	0.005	0.000	0.000	0.000	0.000
116	G	189	LEU	0	-0.024	-0.004	20.426	-0.008	-0.008	0.000	0.000	0.000	0.000
117	G	190	ASP	-1	-0.853	-0.909	24.554	-0.052	-0.052	0.000	0.000	0.000	0.000
118	G	191	VAL	0	-0.047	-0.027	25.963	-0.010	-0.010	0.000	0.000	0.000	0.000
119	G	192	LEU	0	-0.024	-0.002	24.884	0.004	0.004	0.000	0.000	0.000	0.000
120	G	193	ALA	0	0.018	-0.005	27.516	0.005	0.005	0.000	0.000	0.000	0.000
121	G	194	VAL	0	-0.045	-0.022	27.146	-0.006	-0.006	0.000	0.000	0.000	0.000
122	G	195	TYR	0	0.012	0.018	26.993	0.003	0.003	0.000	0.000	0.000	0.000
123	G	196	GLU	-1	-0.899	-0.980	28.008	-0.019	-0.019	0.000	0.000	0.000	0.000
124	G	197	ASP	-1	-0.956	-0.963	30.366	-0.021	-0.021	0.000	0.000	0.000	0.000
125	G	198	GLY	0	0.025	0.012	31.656	0.001	0.001	0.000	0.000	0.000	0.000
126	G	199	ILE	0	-0.011	-0.007	33.178	-0.002	-0.002	0.000	0.000	0.000	0.000
127	G	200	VAL	0	-0.048	-0.033	30.197	-0.003	-0.003	0.000	0.000	0.000	0.000
128	G	201	TYR	0	-0.005	-0.001	31.856	0.003	0.003	0.000	0.000	0.000	0.000
129	G	202	THR	0	0.018	-0.023	31.880	-0.005	-0.005	0.000	0.000	0.000	0.000
130	G	203	PRO	0	-0.005	-0.026	31.446	0.004	0.004	0.000	0.000	0.000	0.000
131	G	204	ASP	-1	-0.884	-0.925	33.768	-0.037	-0.037	0.000	0.000	0.000	0.000
132	G	205	VAL	0	0.003	0.020	36.496	0.003	0.003	0.000	0.000	0.000	0.000
133	G	206	LEU	0	-0.052	-0.038	31.294	0.003	0.003	0.000	0.000	0.000	0.000
134	G	207	ALA	0	-0.057	-0.019	35.445	0.003	0.003	0.000	0.000	0.000	0.000
135	G	208	ILE	0	-0.011	0.004	37.089	0.001	0.001	0.000	0.000	0.000	0.000
136	G	209	ASP	-1	-0.851	-0.926	39.800	-0.013	-0.013	0.000	0.000	0.000	0.000
137	G	210	GLU	-1	-0.919	-0.982	41.710	-0.006	-0.006	0.000	0.000	0.000	0.000
138	G	211	GLN	0	-0.064	-0.038	43.577	0.002	0.002	0.000	0.000	0.000	0.000
139	G	212	GLU	-1	-0.907	-0.933	46.455	-0.015	-0.015	0.000	0.000	0.000	0.000
140	G	213	TYR	0	0.016	-0.005	43.073	0.001	0.001	0.000	0.000	0.000	0.000
141	G	214	ILE	0	-0.055	-0.016	46.468	0.001	0.001	0.000	0.000	0.000	0.000
142	G	215	ASP	-1	-0.833	-0.925	49.295	-0.006	-0.006	0.000	0.000	0.000	0.000
143	G	216	MET	0	-0.077	-0.041	50.042	0.000	0.000	0.000	0.000	0.000	0.000
144	G	217	LEU	0	-0.002	0.009	49.432	0.000	0.000	0.000	0.000	0.000	0.000
145	G	218	GLN	0	-0.003	-0.004	52.481	0.000	0.000	0.000	0.000	0.000	0.000
146	G	219	LYS	1	0.931	0.966	55.189	0.008	0.008	0.000	0.000	0.000	0.000
147	G	220	ALA	0	0.003	0.004	55.072	0.000	0.000	0.000	0.000	0.000	0.000
148	G	221	TYR	0	0.017	0.009	56.534	0.000	0.000	0.000	0.000	0.000	0.000
149	G	222	MET	0	-0.007	-0.009	58.267	0.001	0.001	0.000	0.000	0.000	0.000
150	G	223	HIS	0	-0.036	-0.014	59.040	0.000	0.000	0.000	0.000	0.000	0.000
151	G	224	ALA	0	0.017	0.012	60.622	0.000	0.000	0.000	0.000	0.000	0.000
152	G	225	PHE	0	0.012	0.014	62.425	0.000	0.000	0.000	0.000	0.000	0.000
153	G	226	ASN	0	0.010	-0.016	64.377	0.001	0.001	0.000	0.000	0.000	0.000
154	G	227	LEU	0	0.010	0.026	65.084	0.000	0.000	0.000	0.000	0.000	0.000
155	G	228	ALA	0	0.041	0.018	66.497	0.000	0.000	0.000	0.000	0.000	0.000
156	G	229	VAL	0	0.005	0.000	68.204	0.000	0.000	0.000	0.000	0.000	0.000
157	G	230	ASN	0	-0.128	-0.099	69.477	0.000	0.000	0.000	0.000	0.000	0.000
158	G	231	ILE	0	-0.040	-0.009	69.379	0.000	0.000	0.000	0.000	0.000	0.000
159	G	232	ALA	0	-0.028	-0.011	72.790	0.000	0.000	0.000	0.000	0.000	0.000
160	G	233	TYR	0	-0.007	0.000	66.505	0.000	0.000	0.000	0.000	0.000	0.000
161	G	234	PRO	0	-0.017	-0.008	69.996	0.000	0.000	0.000	0.000	0.000	0.000
162	G	235	THR	0	0.017	-0.003	66.190	0.000	0.000	0.000	0.000	0.000	0.000
163	G	236	PRO	0	0.014	-0.014	66.115	0.000	0.000	0.000	0.000	0.000	0.000
164	G	237	GLU	-1	-0.883	-0.931	62.096	0.001	0.001	0.000	0.000	0.000	0.000
165	G	238	THR	0	-0.022	-0.010	66.015	0.000	0.000	0.000	0.000	0.000	0.000
166	G	239	ILE	0	0.007	0.003	68.866	0.000	0.000	0.000	0.000	0.000	0.000
167	G	240	GLU	-1	-0.903	-0.959	71.524	0.002	0.002	0.000	0.000	0.000	0.000
168	G	241	ALA	0	0.033	0.015	70.208	0.000	0.000	0.000	0.000	0.000	0.000
169	G	242	ILE	0	-0.041	0.002	71.522	0.000	0.000	0.000	0.000	0.000	0.000
170	G	243	ILE	0	-0.029	-0.007	74.287	0.000	0.000	0.000	0.000	0.000	0.000
171	G	244	GLN	0	-0.003	-0.007	73.564	0.000	0.000	0.000	0.000	0.000	0.000
172	G	245	LYS	1	0.951	0.992	73.255	0.002	0.002	0.000	0.000	0.000	0.000
173	G	246	ALA	0	0.022	0.011	76.673	0.000	0.000	0.000	0.000	0.000	0.000
174	G	247	PHE	0	0.010	0.005	79.757	0.000	0.000	0.000	0.000	0.000	0.000
175	G	248	LEU	0	-0.008	0.003	78.103	0.000	0.000	0.000	0.000	0.000	0.000
176	G	249	ASN	0	0.000	0.011	78.592	0.000	0.000	0.000	0.000	0.000	0.000
177	G	250	ALA	0	0.009	0.008	81.593	0.000	0.000	0.000	0.000	0.000	0.000
178	G	251	LYS	1	0.944	0.976	83.392	0.000	0.000	0.000	0.000	0.000	0.000
179	G	252	THR	0	-0.037	-0.051	81.999	0.000	0.000	0.000	0.000	0.000	0.000
180	G	253	VAL	0	0.015	0.010	84.535	0.000	0.000	0.000	0.000	0.000	0.000
181	G	254	ALA	0	0.001	0.002	86.793	0.000	0.000	0.000	0.000	0.000	0.000
182	G	255	ILE	0	-0.043	-0.030	86.148	0.000	0.000	0.000	0.000	0.000	0.000
183	G	256	GLU	-1	-0.942	-0.961	86.742	-0.002	-0.002	0.000	0.000	0.000	0.000
184	G	257	ALA	0	-0.028	-0.011	89.185	0.000	0.000	0.000	0.000	0.000	0.000
185	G	258	GLY	0	-0.024	0.000	92.103	0.000	0.000	0.000	0.000	0.000	0.000
186	G	259	TYR	0	-0.020	-0.014	93.015	0.000	0.000	0.000	0.000	0.000	0.000
187	G	260	ILE	0	0.000	0.001	93.360	0.000	0.000	0.000	0.000	0.000	0.000
188	G	261	THR	0	0.020	0.001	91.505	0.000	0.000	0.000	0.000	0.000	0.000
189	G	262	LYS	1	0.966	0.968	90.665	-0.001	-0.001	0.000	0.000	0.000	0.000
190	G	263	GLU	-1	-0.891	-0.955	87.400	0.001	0.001	0.000	0.000	0.000	0.000
191	G	264	THR	0	-0.036	-0.013	88.301	0.000	0.000	0.000	0.000	0.000	0.000
192	G	265	ILE	0	0.008	0.009	90.301	0.000	0.000	0.000	0.000	0.000	0.000
193	G	266	GLN	0	0.008	-0.002	89.769	0.000	0.000	0.000	0.000	0.000	0.000
194	G	267	ASP	-1	-0.853	-0.923	85.789	-0.001	-0.001	0.000	0.000	0.000	0.000
195	G	268	ILE	0	-0.047	-0.022	89.344	0.000	0.000	0.000	0.000	0.000	0.000
196	G	269	ILE	0	0.014	0.000	92.497	0.000	0.000	0.000	0.000	0.000	0.000
197	G	270	GLY	0	0.022	0.020	90.762	0.000	0.000	0.000	0.000	0.000	0.000
198	G	271	ARG	1	0.867	0.930	86.358	0.002	0.002	0.000	0.000	0.000	0.000
199	G	272	ALA	0	0.020	0.017	92.099	0.000	0.000	0.000	0.000	0.000	0.000
200	G	273	PHE	0	-0.004	-0.007	93.010	0.000	0.000	0.000	0.000	0.000	0.000
201	G	274	ARG	1	0.975	0.976	88.277	0.001	0.001	0.000	0.000	0.000	0.000
202	G	275	ALA	0	0.011	0.018	93.501	0.000	0.000	0.000	0.000	0.000	0.000
203	G	276	MET	0	-0.021	0.009	95.788	0.000	0.000	0.000	0.000	0.000	0.000
204	G	277	LEU	0	0.009	-0.007	93.187	0.000	0.000	0.000	0.000	0.000	0.000
205	G	278	LEU	0	-0.003	-0.010	92.453	0.000	0.000	0.000	0.000	0.000	0.000
206	G	279	LEU	0	-0.016	-0.006	95.923	0.000	0.000	0.000	0.000	0.000	0.000
207	G	280	ALA	0	0.009	-0.011	99.435	0.000	0.000	0.000	0.000	0.000	0.000
208	G	281	GLN	0	-0.038	-0.015	94.354	0.000	0.000	0.000	0.000	0.000	0.000
209	G	282	GLN	0	-0.062	-0.021	98.149	0.000	0.000	0.000	0.000	0.000	0.000
210	G	283	LEU	0	-0.066	-0.019	101.552	0.000	0.000	0.000	0.000	0.000	0.000
211	G	284	PRO	0	-0.008	0.008	103.002	0.000	0.000	0.000	0.000	0.000	0.000

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