FMO DATABASE

FMODB ID: VQJR1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1981417.389575
FMO2-HF: Nuclear repulsion	1898367.057004
FMO2-HF: Total energy	-83050.33257
FMO2-MP2: Total energy	-83293.615322

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.
-3.153	0.391	-0.03	-1.776	-1.737	-0.002

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 : -0.050 / q_NPA : -0.043

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	-0.016	0.008	3.409	-2.268	1.163	-0.028	-1.764	-1.639	-0.002
4	G	4	VAL	0	0.003	-0.020	5.140	0.280	0.280	0.000	0.000	0.000	0.000
5	G	5	ALA	0	-0.039	0.012	6.669	-0.052	-0.052	0.000	0.000	0.000	0.000
6	G	6	GLU	-1	-0.865	-0.935	5.026	-1.774	-1.816	-0.001	-0.005	0.048	0.000
7	G	7	TRP	0	-0.031	-0.019	7.557	0.176	0.176	0.000	0.000	0.000	0.000
8	G	8	LYS	1	0.989	0.983	9.233	0.444	0.444	0.000	0.000	0.000	0.000
9	G	9	LYS	1	0.920	0.946	12.414	0.221	0.221	0.000	0.000	0.000	0.000
10	G	10	LYS	1	0.931	0.981	4.766	0.391	0.546	-0.001	-0.007	-0.146	0.000
11	G	11	GLU	-1	-0.865	-0.930	7.064	-0.764	-0.764	0.000	0.000	0.000	0.000
12	G	12	VAL	0	-0.011	-0.017	9.986	0.067	0.067	0.000	0.000	0.000	0.000
13	G	13	GLU	-1	-0.896	-0.909	10.459	0.025	0.025	0.000	0.000	0.000	0.000
14	G	14	GLU	-1	-0.854	-0.912	9.377	0.130	0.130	0.000	0.000	0.000	0.000
15	G	15	LEU	0	0.014	-0.001	12.100	0.027	0.027	0.000	0.000	0.000	0.000
16	G	16	ALA	0	0.044	-0.012	14.298	0.025	0.025	0.000	0.000	0.000	0.000
17	G	17	LYS	1	0.844	0.897	11.957	-0.100	-0.100	0.000	0.000	0.000	0.000
18	G	18	LEU	0	-0.024	0.014	13.746	0.011	0.011	0.000	0.000	0.000	0.000
19	G	19	ILE	0	0.058	0.020	16.967	0.010	0.010	0.000	0.000	0.000	0.000
20	G	20	LYS	1	0.849	0.931	19.995	0.035	0.035	0.000	0.000	0.000	0.000
21	G	21	SER	0	-0.064	-0.032	19.169	0.014	0.014	0.000	0.000	0.000	0.000
22	G	22	TYR	0	-0.066	-0.026	18.510	0.009	0.009	0.000	0.000	0.000	0.000
23	G	23	PRO	0	0.012	0.019	23.242	-0.007	-0.007	0.000	0.000	0.000	0.000
24	G	24	VAL	0	0.017	0.023	25.515	-0.005	-0.005	0.000	0.000	0.000	0.000
25	G	25	ILE	0	-0.054	-0.034	21.863	-0.004	-0.004	0.000	0.000	0.000	0.000
26	G	26	ALA	0	0.022	0.016	23.296	0.000	0.000	0.000	0.000	0.000	0.000
27	G	27	LEU	0	0.001	0.009	22.285	-0.012	-0.012	0.000	0.000	0.000	0.000
28	G	28	VAL	0	0.003	-0.011	20.866	0.010	0.010	0.000	0.000	0.000	0.000
29	G	29	ASP	-1	-0.743	-0.840	22.084	-0.086	-0.086	0.000	0.000	0.000	0.000
30	G	30	VAL	0	-0.056	-0.057	17.746	0.009	0.009	0.000	0.000	0.000	0.000
31	G	31	SER	0	-0.099	-0.068	20.979	0.010	0.010	0.000	0.000	0.000	0.000
32	G	32	SER	0	0.026	0.023	22.354	0.007	0.007	0.000	0.000	0.000	0.000
33	G	33	MET	0	-0.036	-0.005	20.593	0.010	0.010	0.000	0.000	0.000	0.000
34	G	34	PRO	0	0.006	0.005	20.141	-0.004	-0.004	0.000	0.000	0.000	0.000
35	G	35	ALA	0	0.031	0.003	15.329	0.001	0.001	0.000	0.000	0.000	0.000
36	G	36	TYR	0	0.001	-0.002	16.508	0.000	0.000	0.000	0.000	0.000	0.000
37	G	37	PRO	0	0.059	0.018	18.359	0.003	0.003	0.000	0.000	0.000	0.000
38	G	38	LEU	0	0.075	0.050	15.827	-0.004	-0.004	0.000	0.000	0.000	0.000
39	G	39	SER	0	-0.063	-0.036	14.550	-0.012	-0.012	0.000	0.000	0.000	0.000
40	G	40	GLN	0	-0.016	-0.015	16.358	0.016	0.016	0.000	0.000	0.000	0.000
41	G	41	MET	0	0.090	0.054	19.683	0.001	0.001	0.000	0.000	0.000	0.000
42	G	42	ARG	1	0.862	0.934	12.649	0.110	0.110	0.000	0.000	0.000	0.000
43	G	43	ARG	1	0.783	0.870	16.860	-0.098	-0.098	0.000	0.000	0.000	0.000
44	G	44	LEU	0	0.069	0.048	18.416	0.003	0.003	0.000	0.000	0.000	0.000
45	G	45	ILE	0	0.006	0.008	19.372	-0.001	-0.001	0.000	0.000	0.000	0.000
46	G	46	ARG	1	0.905	0.949	12.075	-0.040	-0.040	0.000	0.000	0.000	0.000
47	G	47	GLU	-1	-0.886	-0.916	19.302	0.083	0.083	0.000	0.000	0.000	0.000
48	G	48	ASN	0	-0.065	-0.034	22.401	-0.001	-0.001	0.000	0.000	0.000	0.000
49	G	49	GLY	0	0.031	0.031	22.871	-0.006	-0.006	0.000	0.000	0.000	0.000
50	G	50	GLY	0	0.056	0.021	20.730	-0.004	-0.004	0.000	0.000	0.000	0.000
51	G	51	LEU	0	-0.085	-0.052	15.106	0.007	0.007	0.000	0.000	0.000	0.000
52	G	52	LEU	0	0.040	0.031	15.947	-0.009	-0.009	0.000	0.000	0.000	0.000
53	G	53	ARG	1	0.802	0.880	10.390	0.096	0.096	0.000	0.000	0.000	0.000
54	G	54	VAL	0	0.056	0.034	12.307	0.026	0.026	0.000	0.000	0.000	0.000
55	G	55	SER	0	0.010	-0.002	12.306	-0.099	-0.099	0.000	0.000	0.000	0.000
56	G	56	ARG	1	0.896	0.943	14.356	0.229	0.229	0.000	0.000	0.000	0.000
57	G	57	ASN	0	0.019	-0.003	17.335	0.003	0.003	0.000	0.000	0.000	0.000
58	G	58	THR	0	-0.001	-0.013	13.343	0.027	0.027	0.000	0.000	0.000	0.000
59	G	59	LEU	0	0.059	0.041	16.239	0.006	0.006	0.000	0.000	0.000	0.000
60	G	60	ILE	0	0.041	0.029	17.615	0.018	0.018	0.000	0.000	0.000	0.000
61	G	61	GLU	-1	-0.894	-0.980	16.148	-0.202	-0.202	0.000	0.000	0.000	0.000
62	G	62	LEU	0	0.131	0.056	20.421	0.011	0.011	0.000	0.000	0.000	0.000
63	G	63	ALA	0	0.021	0.014	22.287	0.013	0.013	0.000	0.000	0.000	0.000
64	G	64	ILE	0	-0.036	-0.024	18.757	0.006	0.006	0.000	0.000	0.000	0.000
65	G	65	LYN	0	-0.046	0.024	17.299	0.019	0.019	0.000	0.000	0.000	0.000
66	G	66	LYS	1	0.888	0.961	22.519	0.065	0.065	0.000	0.000	0.000	0.000
67	G	67	ALA	0	-0.024	-0.009	25.128	0.006	0.006	0.000	0.000	0.000	0.000
68	G	68	ALA	0	-0.070	-0.039	22.846	0.006	0.006	0.000	0.000	0.000	0.000
69	G	69	LYN	0	-0.012	-0.003	23.860	0.005	0.005	0.000	0.000	0.000	0.000
70	G	70	GLU	-1	-0.905	-0.947	27.945	-0.027	-0.027	0.000	0.000	0.000	0.000
71	G	71	LEU	0	0.008	0.008	27.497	-0.001	-0.001	0.000	0.000	0.000	0.000
72	G	72	GLY	0	0.040	0.000	31.078	-0.002	-0.002	0.000	0.000	0.000	0.000
73	G	73	LYS	1	0.830	0.929	23.651	0.057	0.057	0.000	0.000	0.000	0.000
74	G	74	PRO	0	-0.116	-0.045	26.038	-0.005	-0.005	0.000	0.000	0.000	0.000
75	G	75	GLU	-1	-0.858	-0.927	26.344	-0.114	-0.114	0.000	0.000	0.000	0.000
76	G	76	LEU	0	-0.096	-0.083	28.061	0.006	0.006	0.000	0.000	0.000	0.000
77	G	77	GLU	-1	-0.914	-0.945	30.936	-0.047	-0.047	0.000	0.000	0.000	0.000
78	G	78	LYN	0	-0.056	0.007	28.645	0.006	0.006	0.000	0.000	0.000	0.000
79	G	79	LEU	0	0.018	0.007	32.235	0.001	0.001	0.000	0.000	0.000	0.000
80	G	80	VAL	0	-0.010	-0.027	32.281	0.000	0.000	0.000	0.000	0.000	0.000
81	G	81	GLU	-1	-0.900	-0.945	24.245	-0.115	-0.115	0.000	0.000	0.000	0.000
82	G	82	TYR	0	0.044	0.030	28.383	-0.005	-0.005	0.000	0.000	0.000	0.000
83	G	83	ILE	0	-0.078	-0.034	21.041	-0.003	-0.003	0.000	0.000	0.000	0.000
84	G	84	ASP	-1	-0.757	-0.882	24.675	-0.085	-0.085	0.000	0.000	0.000	0.000
85	G	85	ARG	1	0.914	0.930	22.885	0.091	0.091	0.000	0.000	0.000	0.000
86	G	86	GLY	0	-0.018	-0.010	19.482	0.007	0.007	0.000	0.000	0.000	0.000
87	G	87	ALA	0	0.075	0.055	20.539	0.011	0.011	0.000	0.000	0.000	0.000
88	G	88	GLY	0	-0.081	-0.049	17.815	-0.030	-0.030	0.000	0.000	0.000	0.000
89	G	89	ILE	0	-0.028	-0.020	16.642	0.013	0.013	0.000	0.000	0.000	0.000
90	G	90	LEU	0	-0.009	-0.011	17.720	-0.006	-0.006	0.000	0.000	0.000	0.000
91	G	91	VAL	0	0.006	0.022	18.022	0.004	0.004	0.000	0.000	0.000	0.000
92	G	92	THR	0	0.050	0.001	20.619	0.011	0.011	0.000	0.000	0.000	0.000
93	G	93	ASN	0	0.000	-0.010	23.235	-0.003	-0.003	0.000	0.000	0.000	0.000
94	G	94	MET	0	-0.072	-0.013	26.002	0.000	0.000	0.000	0.000	0.000	0.000
95	G	95	ASN	0	0.103	0.041	28.036	-0.005	-0.005	0.000	0.000	0.000	0.000
96	G	96	PRO	0	0.078	0.040	29.723	0.001	0.001	0.000	0.000	0.000	0.000
97	G	97	PHE	0	0.041	0.034	30.794	-0.001	-0.001	0.000	0.000	0.000	0.000
98	G	98	LYS	1	0.833	0.917	30.334	-0.007	-0.007	0.000	0.000	0.000	0.000
99	G	99	LEU	0	0.020	0.004	24.574	0.002	0.002	0.000	0.000	0.000	0.000
100	G	100	TYR	0	0.054	0.033	28.489	0.001	0.001	0.000	0.000	0.000	0.000
101	G	101	LYN	0	0.079	0.046	30.567	0.001	0.001	0.000	0.000	0.000	0.000
102	G	102	PHE	0	-0.053	-0.034	24.210	0.002	0.002	0.000	0.000	0.000	0.000
103	G	103	LEU	0	0.029	0.005	24.142	0.003	0.003	0.000	0.000	0.000	0.000
104	G	104	GLN	0	-0.065	-0.027	27.734	0.000	0.000	0.000	0.000	0.000	0.000
105	G	105	GLN	0	-0.007	-0.010	31.045	0.002	0.002	0.000	0.000	0.000	0.000
106	G	106	ASN	0	-0.091	-0.038	26.806	0.009	0.009	0.000	0.000	0.000	0.000
107	G	107	ARG	1	0.856	0.939	26.602	0.009	0.009	0.000	0.000	0.000	0.000
108	G	108	GLN	0	0.016	0.008	26.333	0.002	0.002	0.000	0.000	0.000	0.000
109	G	109	PRO	0	-0.060	-0.029	22.969	0.002	0.002	0.000	0.000	0.000	0.000
110	G	183	GLN	0	-0.003	-0.028	31.832	0.002	0.002	0.000	0.000	0.000	0.000
111	G	184	PRO	0	-0.001	0.016	32.288	0.000	0.000	0.000	0.000	0.000	0.000
112	G	185	LEU	0	-0.046	-0.017	28.989	-0.003	-0.003	0.000	0.000	0.000	0.000
113	G	186	GLU	-1	-0.874	-0.948	29.774	0.017	0.017	0.000	0.000	0.000	0.000
114	G	187	VAL	0	-0.063	-0.032	24.873	-0.004	-0.004	0.000	0.000	0.000	0.000
115	G	188	GLY	0	0.026	-0.011	25.065	0.006	0.006	0.000	0.000	0.000	0.000
116	G	189	LEU	0	-0.031	-0.005	20.589	-0.006	-0.006	0.000	0.000	0.000	0.000
117	G	190	ASP	-1	-0.776	-0.861	24.603	-0.023	-0.023	0.000	0.000	0.000	0.000
118	G	191	VAL	0	-0.031	-0.022	26.006	-0.008	-0.008	0.000	0.000	0.000	0.000
119	G	192	LEU	0	-0.030	-0.001	24.813	0.002	0.002	0.000	0.000	0.000	0.000
120	G	193	ALA	0	0.015	-0.008	27.544	0.002	0.002	0.000	0.000	0.000	0.000
121	G	194	VAL	0	-0.044	-0.025	27.160	-0.004	-0.004	0.000	0.000	0.000	0.000
122	G	195	TYR	0	0.005	0.028	26.711	0.001	0.001	0.000	0.000	0.000	0.000
123	G	196	GLU	-1	-0.892	-0.973	27.972	-0.008	-0.008	0.000	0.000	0.000	0.000
124	G	197	ASP	-1	-0.949	-0.965	30.332	-0.015	-0.015	0.000	0.000	0.000	0.000
125	G	198	GLY	0	0.022	-0.002	31.615	0.001	0.001	0.000	0.000	0.000	0.000
126	G	199	ILE	0	-0.014	-0.005	33.126	-0.003	-0.003	0.000	0.000	0.000	0.000
127	G	200	VAL	0	-0.038	-0.029	30.196	-0.002	-0.002	0.000	0.000	0.000	0.000
128	G	201	TYR	0	-0.006	-0.001	31.806	0.002	0.002	0.000	0.000	0.000	0.000
129	G	202	THR	0	0.005	-0.031	31.891	-0.004	-0.004	0.000	0.000	0.000	0.000
130	G	203	PRO	0	0.010	-0.017	31.321	0.004	0.004	0.000	0.000	0.000	0.000
131	G	204	ASP	-1	-0.877	-0.918	33.795	-0.026	-0.026	0.000	0.000	0.000	0.000
132	G	205	VAL	0	-0.002	0.013	36.546	0.003	0.003	0.000	0.000	0.000	0.000
133	G	206	LEU	0	-0.056	-0.037	31.252	0.002	0.002	0.000	0.000	0.000	0.000
134	G	207	ALA	0	-0.046	-0.020	35.460	0.003	0.003	0.000	0.000	0.000	0.000
135	G	208	ILE	0	-0.006	0.005	37.114	0.000	0.000	0.000	0.000	0.000	0.000
136	G	209	ASP	-1	-0.859	-0.922	39.819	-0.003	-0.003	0.000	0.000	0.000	0.000
137	G	210	GLU	-1	-0.916	-0.980	41.738	0.003	0.003	0.000	0.000	0.000	0.000
138	G	211	GLN	0	-0.070	-0.052	43.595	0.002	0.002	0.000	0.000	0.000	0.000
139	G	212	GLU	-1	-0.916	-0.943	46.502	-0.007	-0.007	0.000	0.000	0.000	0.000
140	G	213	TYR	0	0.018	-0.004	43.477	0.000	0.000	0.000	0.000	0.000	0.000
141	G	214	ILE	0	-0.039	-0.011	46.821	0.001	0.001	0.000	0.000	0.000	0.000
142	G	215	ASP	-1	-0.842	-0.916	49.307	0.000	0.000	0.000	0.000	0.000	0.000
143	G	216	MET	0	-0.068	-0.038	50.277	0.000	0.000	0.000	0.000	0.000	0.000
144	G	217	LEU	0	-0.004	0.009	49.632	0.000	0.000	0.000	0.000	0.000	0.000
145	G	218	GLN	0	0.004	0.000	52.484	0.000	0.000	0.000	0.000	0.000	0.000
146	G	219	LYS	1	0.919	0.962	55.195	0.002	0.002	0.000	0.000	0.000	0.000
147	G	220	ALA	0	0.004	0.005	55.039	0.000	0.000	0.000	0.000	0.000	0.000
148	G	221	TYR	0	0.011	0.008	56.535	0.000	0.000	0.000	0.000	0.000	0.000
149	G	222	MET	0	-0.001	-0.006	58.266	0.000	0.000	0.000	0.000	0.000	0.000
150	G	223	HIS	0	-0.028	-0.015	59.404	0.000	0.000	0.000	0.000	0.000	0.000
151	G	224	ALA	0	0.013	0.011	60.561	0.000	0.000	0.000	0.000	0.000	0.000
152	G	225	PHE	0	0.023	0.016	62.420	0.000	0.000	0.000	0.000	0.000	0.000
153	G	226	ASN	0	0.003	-0.020	64.367	0.000	0.000	0.000	0.000	0.000	0.000
154	G	227	LEU	0	-0.007	0.013	65.028	0.000	0.000	0.000	0.000	0.000	0.000
155	G	228	ALA	0	0.037	0.015	66.454	0.000	0.000	0.000	0.000	0.000	0.000
156	G	229	VAL	0	0.011	0.002	68.197	0.000	0.000	0.000	0.000	0.000	0.000
157	G	230	ASN	0	-0.089	-0.062	69.493	0.000	0.000	0.000	0.000	0.000	0.000
158	G	231	ILE	0	-0.043	-0.013	69.366	0.000	0.000	0.000	0.000	0.000	0.000
159	G	232	ALA	0	-0.032	-0.011	72.774	0.000	0.000	0.000	0.000	0.000	0.000
160	G	233	TYR	0	0.001	0.006	66.414	0.000	0.000	0.000	0.000	0.000	0.000
161	G	234	PRO	0	-0.031	-0.009	69.983	0.000	0.000	0.000	0.000	0.000	0.000
162	G	235	THR	0	0.013	-0.007	66.180	0.000	0.000	0.000	0.000	0.000	0.000
163	G	236	PRO	0	0.008	-0.012	66.115	0.000	0.000	0.000	0.000	0.000	0.000
164	G	237	GLU	-1	-0.875	-0.935	62.455	0.005	0.005	0.000	0.000	0.000	0.000
165	G	238	THR	0	-0.014	-0.007	66.004	0.000	0.000	0.000	0.000	0.000	0.000
166	G	239	ILE	0	0.004	0.002	68.858	0.000	0.000	0.000	0.000	0.000	0.000
167	G	240	GLU	-1	-0.905	-0.957	71.509	0.005	0.005	0.000	0.000	0.000	0.000
168	G	241	ALA	0	0.019	0.007	70.172	0.000	0.000	0.000	0.000	0.000	0.000
169	G	242	ILE	0	-0.025	0.002	71.361	0.000	0.000	0.000	0.000	0.000	0.000
170	G	243	ILE	0	-0.026	-0.008	74.282	0.000	0.000	0.000	0.000	0.000	0.000
171	G	244	GLN	0	-0.004	-0.004	73.304	0.000	0.000	0.000	0.000	0.000	0.000
172	G	245	LYS	1	0.927	0.981	73.591	-0.001	-0.001	0.000	0.000	0.000	0.000
173	G	246	ALA	0	0.021	0.010	76.676	0.000	0.000	0.000	0.000	0.000	0.000
174	G	247	PHE	0	0.004	0.002	79.756	0.000	0.000	0.000	0.000	0.000	0.000
175	G	248	LEU	0	-0.006	0.005	78.094	0.000	0.000	0.000	0.000	0.000	0.000
176	G	249	ASN	0	-0.001	-0.002	78.450	0.000	0.000	0.000	0.000	0.000	0.000
177	G	250	ALA	0	0.008	0.010	81.599	0.000	0.000	0.000	0.000	0.000	0.000
178	G	251	LYS	1	0.853	0.916	83.809	-0.002	-0.002	0.000	0.000	0.000	0.000
179	G	252	THR	0	-0.031	-0.037	82.002	0.000	0.000	0.000	0.000	0.000	0.000
180	G	253	VAL	0	0.001	0.001	84.546	0.000	0.000	0.000	0.000	0.000	0.000
181	G	254	ALA	0	-0.005	0.002	86.804	0.000	0.000	0.000	0.000	0.000	0.000
182	G	255	ILE	0	-0.033	-0.019	86.257	0.000	0.000	0.000	0.000	0.000	0.000
183	G	256	GLU	-1	-0.842	-0.872	86.603	0.000	0.000	0.000	0.000	0.000	0.000
184	G	257	ALA	0	-0.033	-0.010	89.202	0.000	0.000	0.000	0.000	0.000	0.000
185	G	258	GLY	0	-0.029	-0.003	92.116	0.000	0.000	0.000	0.000	0.000	0.000
186	G	259	TYR	0	-0.045	-0.030	92.973	0.000	0.000	0.000	0.000	0.000	0.000
187	G	260	ILE	0	-0.002	-0.005	93.370	0.000	0.000	0.000	0.000	0.000	0.000
188	G	261	THR	0	-0.008	-0.011	91.037	0.000	0.000	0.000	0.000	0.000	0.000
189	G	262	LYS	1	0.972	0.980	90.536	-0.003	-0.003	0.000	0.000	0.000	0.000
190	G	263	GLU	-1	-0.881	-0.943	87.567	0.003	0.003	0.000	0.000	0.000	0.000
191	G	264	THR	0	0.033	0.008	88.310	0.000	0.000	0.000	0.000	0.000	0.000
192	G	265	ILE	0	0.011	0.013	90.311	0.000	0.000	0.000	0.000	0.000	0.000
193	G	266	GLN	0	0.006	0.004	89.712	0.000	0.000	0.000	0.000	0.000	0.000
194	G	267	ASP	-1	-0.781	-0.884	85.979	0.002	0.002	0.000	0.000	0.000	0.000
195	G	268	ILE	0	-0.010	-0.004	89.362	0.000	0.000	0.000	0.000	0.000	0.000
196	G	269	ILE	0	0.003	-0.002	92.515	0.000	0.000	0.000	0.000	0.000	0.000
197	G	270	GLY	0	0.015	0.015	90.785	0.000	0.000	0.000	0.000	0.000	0.000
198	G	271	ARG	1	0.760	0.829	86.614	-0.001	-0.001	0.000	0.000	0.000	0.000
199	G	272	ALA	0	0.020	0.018	92.124	0.000	0.000	0.000	0.000	0.000	0.000
200	G	273	PHE	0	-0.004	-0.007	93.200	0.000	0.000	0.000	0.000	0.000	0.000
201	G	274	ARG	1	0.972	0.975	88.428	-0.002	-0.002	0.000	0.000	0.000	0.000
202	G	275	ALA	0	0.011	0.018	93.532	0.000	0.000	0.000	0.000	0.000	0.000
203	G	276	MET	0	-0.022	0.006	95.818	0.000	0.000	0.000	0.000	0.000	0.000
204	G	277	LEU	0	0.012	-0.004	93.571	0.000	0.000	0.000	0.000	0.000	0.000
205	G	278	LEU	0	-0.004	-0.007	92.762	0.000	0.000	0.000	0.000	0.000	0.000
206	G	279	LEU	0	-0.013	-0.005	95.959	0.000	0.000	0.000	0.000	0.000	0.000
207	G	280	ALA	0	0.006	-0.013	99.471	0.000	0.000	0.000	0.000	0.000	0.000
208	G	281	GLN	0	-0.032	-0.011	94.411	0.000	0.000	0.000	0.000	0.000	0.000
209	G	282	GLN	0	-0.078	-0.028	98.137	0.000	0.000	0.000	0.000	0.000	0.000
210	G	283	LEU	0	-0.052	-0.014	101.593	0.000	0.000	0.000	0.000	0.000	0.000
211	G	284	PRO	0	-0.011	0.006	103.047	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)