FMO DATABASE

FMODB ID: 1N84Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1979436.710832
FMO2-HF: Nuclear repulsion	1896385.228828
FMO2-HF: Total energy	-83051.482004
FMO2-MP2: Total energy	-83294.582234

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.
-3.02	0.245	-0.021	-1.568	-1.676	-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 : -0.040 / q_NPA : -0.039

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	-0.017	0.005	3.422	-2.075	0.925	-0.019	-1.538	-1.443	-0.002
4	G	4	VAL	0	-0.010	-0.013	4.936	0.221	0.221	0.000	0.000	0.000	0.000
5	G	5	ALA	0	-0.017	0.003	6.097	-0.340	-0.340	0.000	0.000	0.000	0.000
6	G	6	GLU	-1	-0.914	-0.944	5.100	-1.562	-1.553	-0.001	-0.005	-0.003	0.000
7	G	7	TRP	0	-0.017	-0.017	7.590	0.123	0.123	0.000	0.000	0.000	0.000
8	G	8	LYS	1	0.946	0.952	9.295	0.470	0.470	0.000	0.000	0.000	0.000
9	G	9	LYS	1	0.930	0.960	12.343	0.186	0.186	0.000	0.000	0.000	0.000
10	G	10	LYS	1	0.882	0.945	4.219	0.438	0.694	-0.001	-0.025	-0.230	0.000
11	G	11	GLU	-1	-0.728	-0.850	6.697	-0.592	-0.592	0.000	0.000	0.000	0.000
12	G	12	VAL	0	-0.037	-0.015	9.982	0.068	0.068	0.000	0.000	0.000	0.000
13	G	13	GLU	-1	-0.898	-0.950	10.536	0.079	0.079	0.000	0.000	0.000	0.000
14	G	14	GLU	-1	-0.807	-0.891	9.251	0.299	0.299	0.000	0.000	0.000	0.000
15	G	15	LEU	0	-0.011	-0.013	11.843	0.014	0.014	0.000	0.000	0.000	0.000
16	G	16	ALA	0	0.026	0.010	14.321	0.013	0.013	0.000	0.000	0.000	0.000
17	G	17	LYS	1	0.833	0.909	11.119	-0.169	-0.169	0.000	0.000	0.000	0.000
18	G	18	LEU	0	-0.013	0.013	13.951	0.002	0.002	0.000	0.000	0.000	0.000
19	G	19	ILE	0	0.038	0.003	16.792	0.001	0.001	0.000	0.000	0.000	0.000
20	G	20	LYS	1	0.813	0.906	19.652	0.008	0.008	0.000	0.000	0.000	0.000
21	G	21	SER	0	-0.061	-0.034	19.107	0.010	0.010	0.000	0.000	0.000	0.000
22	G	22	TYR	0	-0.046	-0.023	18.288	0.008	0.008	0.000	0.000	0.000	0.000
23	G	23	PRO	0	-0.006	0.015	23.185	-0.007	-0.007	0.000	0.000	0.000	0.000
24	G	24	VAL	0	0.006	0.011	25.427	-0.005	-0.005	0.000	0.000	0.000	0.000
25	G	25	ILE	0	-0.039	-0.027	21.408	0.001	0.001	0.000	0.000	0.000	0.000
26	G	26	ALA	0	0.015	0.011	22.803	-0.001	-0.001	0.000	0.000	0.000	0.000
27	G	27	LEU	0	0.010	0.012	22.115	-0.008	-0.008	0.000	0.000	0.000	0.000
28	G	28	VAL	0	0.036	0.002	21.426	0.008	0.008	0.000	0.000	0.000	0.000
29	G	29	ASP	-1	-0.735	-0.834	21.934	-0.066	-0.066	0.000	0.000	0.000	0.000
30	G	30	VAL	0	-0.057	-0.047	17.427	0.008	0.008	0.000	0.000	0.000	0.000
31	G	31	SER	0	-0.128	-0.085	20.760	0.008	0.008	0.000	0.000	0.000	0.000
32	G	32	SER	0	0.022	0.022	22.279	0.006	0.006	0.000	0.000	0.000	0.000
33	G	33	MET	0	-0.034	0.004	20.555	0.008	0.008	0.000	0.000	0.000	0.000
34	G	34	PRO	0	0.011	0.002	19.823	-0.002	-0.002	0.000	0.000	0.000	0.000
35	G	35	ALA	0	0.025	0.006	14.981	0.003	0.003	0.000	0.000	0.000	0.000
36	G	36	TYR	0	0.006	0.004	16.448	0.000	0.000	0.000	0.000	0.000	0.000
37	G	37	PRO	0	0.050	0.010	18.213	0.001	0.001	0.000	0.000	0.000	0.000
38	G	38	LEU	0	0.066	0.044	15.873	-0.003	-0.003	0.000	0.000	0.000	0.000
39	G	39	SER	0	-0.064	-0.037	14.291	-0.012	-0.012	0.000	0.000	0.000	0.000
40	G	40	GLN	0	0.009	-0.001	16.244	0.013	0.013	0.000	0.000	0.000	0.000
41	G	41	MET	0	0.092	0.051	19.629	0.002	0.002	0.000	0.000	0.000	0.000
42	G	42	ARG	1	0.867	0.944	13.173	0.065	0.065	0.000	0.000	0.000	0.000
43	G	43	ARG	1	0.767	0.866	17.045	-0.096	-0.096	0.000	0.000	0.000	0.000
44	G	44	LEU	0	0.073	0.044	18.456	0.002	0.002	0.000	0.000	0.000	0.000
45	G	45	ILE	0	0.025	0.011	19.563	-0.001	-0.001	0.000	0.000	0.000	0.000
46	G	46	ARG	1	0.890	0.954	12.431	-0.086	-0.086	0.000	0.000	0.000	0.000
47	G	47	GLU	-1	-0.880	-0.919	19.822	0.086	0.086	0.000	0.000	0.000	0.000
48	G	48	ASN	0	-0.038	-0.021	22.893	-0.004	-0.004	0.000	0.000	0.000	0.000
49	G	49	GLY	0	0.022	0.024	23.182	-0.005	-0.005	0.000	0.000	0.000	0.000
50	G	50	GLY	0	0.051	0.017	20.877	-0.003	-0.003	0.000	0.000	0.000	0.000
51	G	51	LEU	0	-0.091	-0.050	14.734	0.011	0.011	0.000	0.000	0.000	0.000
52	G	52	LEU	0	0.042	0.036	16.290	-0.009	-0.009	0.000	0.000	0.000	0.000
53	G	53	ARG	1	0.753	0.852	9.962	-0.047	-0.047	0.000	0.000	0.000	0.000
54	G	54	VAL	0	0.041	0.014	12.038	0.025	0.025	0.000	0.000	0.000	0.000
55	G	55	SER	0	0.027	0.013	12.036	-0.076	-0.076	0.000	0.000	0.000	0.000
56	G	56	ARG	1	0.838	0.900	14.038	0.188	0.188	0.000	0.000	0.000	0.000
57	G	57	ASN	0	0.060	0.033	17.235	-0.009	-0.009	0.000	0.000	0.000	0.000
58	G	58	THR	0	-0.020	-0.031	12.733	0.025	0.025	0.000	0.000	0.000	0.000
59	G	59	LEU	0	0.033	0.025	15.719	0.004	0.004	0.000	0.000	0.000	0.000
60	G	60	ILE	0	0.014	0.034	17.535	0.016	0.016	0.000	0.000	0.000	0.000
61	G	61	GLU	-1	-0.847	-0.943	16.155	-0.147	-0.147	0.000	0.000	0.000	0.000
62	G	62	LEU	0	0.056	0.023	20.256	0.013	0.013	0.000	0.000	0.000	0.000
63	G	63	ALA	0	0.066	0.028	22.355	0.010	0.010	0.000	0.000	0.000	0.000
64	G	64	ILE	0	-0.046	-0.034	18.548	0.004	0.004	0.000	0.000	0.000	0.000
65	G	65	LYN	0	-0.048	-0.013	16.718	0.018	0.018	0.000	0.000	0.000	0.000
66	G	66	LYS	1	0.820	0.928	22.534	0.051	0.051	0.000	0.000	0.000	0.000
67	G	67	ALA	0	-0.001	0.001	24.755	0.005	0.005	0.000	0.000	0.000	0.000
68	G	68	ALA	0	-0.060	-0.024	22.727	0.005	0.005	0.000	0.000	0.000	0.000
69	G	69	LYN	0	0.039	0.024	24.181	0.007	0.007	0.000	0.000	0.000	0.000
70	G	70	GLU	-1	-0.912	-0.946	27.908	-0.020	-0.020	0.000	0.000	0.000	0.000
71	G	71	LEU	0	0.027	0.023	27.460	-0.004	-0.004	0.000	0.000	0.000	0.000
72	G	72	GLY	0	0.062	0.027	30.868	-0.004	-0.004	0.000	0.000	0.000	0.000
73	G	73	LYS	1	0.860	0.921	23.774	0.038	0.038	0.000	0.000	0.000	0.000
74	G	74	PRO	0	-0.090	-0.025	26.016	-0.003	-0.003	0.000	0.000	0.000	0.000
75	G	75	GLU	-1	-0.909	-0.974	26.383	-0.095	-0.095	0.000	0.000	0.000	0.000
76	G	76	LEU	0	-0.092	-0.041	27.876	0.004	0.004	0.000	0.000	0.000	0.000
77	G	77	GLU	-1	-0.916	-0.953	30.839	-0.039	-0.039	0.000	0.000	0.000	0.000
78	G	78	LYN	0	-0.047	-0.011	28.733	0.005	0.005	0.000	0.000	0.000	0.000
79	G	79	LEU	0	-0.012	0.003	32.428	0.001	0.001	0.000	0.000	0.000	0.000
80	G	80	VAL	0	0.030	-0.005	32.156	-0.001	-0.001	0.000	0.000	0.000	0.000
81	G	81	GLU	-1	-0.867	-0.937	23.927	-0.091	-0.091	0.000	0.000	0.000	0.000
82	G	82	TYR	0	0.043	0.027	27.855	-0.005	-0.005	0.000	0.000	0.000	0.000
83	G	83	ILE	0	-0.040	-0.022	20.607	0.000	0.000	0.000	0.000	0.000	0.000
84	G	84	ASP	-1	-0.735	-0.876	24.272	-0.070	-0.070	0.000	0.000	0.000	0.000
85	G	85	ARG	1	0.893	0.938	23.193	0.073	0.073	0.000	0.000	0.000	0.000
86	G	86	GLY	0	-0.006	-0.008	20.907	-0.014	-0.014	0.000	0.000	0.000	0.000
87	G	87	ALA	0	-0.015	0.009	20.506	-0.002	-0.002	0.000	0.000	0.000	0.000
88	G	88	GLY	0	-0.002	0.007	17.823	-0.027	-0.027	0.000	0.000	0.000	0.000
89	G	89	ILE	0	-0.020	-0.013	16.433	0.009	0.009	0.000	0.000	0.000	0.000
90	G	90	LEU	0	-0.020	-0.005	17.543	-0.001	-0.001	0.000	0.000	0.000	0.000
91	G	91	VAL	0	0.009	0.016	17.915	0.000	0.000	0.000	0.000	0.000	0.000
92	G	92	THR	0	0.046	-0.004	20.696	0.011	0.011	0.000	0.000	0.000	0.000
93	G	93	ASN	0	0.008	-0.008	23.232	-0.004	-0.004	0.000	0.000	0.000	0.000
94	G	94	MET	0	-0.073	-0.014	26.276	-0.002	-0.002	0.000	0.000	0.000	0.000
95	G	95	ASN	0	0.049	0.011	28.198	-0.004	-0.004	0.000	0.000	0.000	0.000
96	G	96	PRO	0	0.043	0.022	29.815	0.001	0.001	0.000	0.000	0.000	0.000
97	G	97	PHE	0	0.047	0.040	30.857	-0.001	-0.001	0.000	0.000	0.000	0.000
98	G	98	LYS	1	0.820	0.906	30.725	-0.016	-0.016	0.000	0.000	0.000	0.000
99	G	99	LEU	0	0.027	0.009	24.782	0.002	0.002	0.000	0.000	0.000	0.000
100	G	100	TYR	0	0.049	0.023	28.533	0.001	0.001	0.000	0.000	0.000	0.000
101	G	101	LYN	0	0.094	0.060	30.569	0.001	0.001	0.000	0.000	0.000	0.000
102	G	102	PHE	0	-0.047	-0.023	24.303	0.002	0.002	0.000	0.000	0.000	0.000
103	G	103	LEU	0	0.011	-0.006	24.193	0.002	0.002	0.000	0.000	0.000	0.000
104	G	104	GLN	0	-0.058	-0.023	27.773	-0.002	-0.002	0.000	0.000	0.000	0.000
105	G	105	GLN	0	-0.011	-0.012	31.143	0.002	0.002	0.000	0.000	0.000	0.000
106	G	106	ASN	0	-0.067	-0.031	26.979	0.007	0.007	0.000	0.000	0.000	0.000
107	G	107	ARG	1	0.819	0.907	26.643	0.000	0.000	0.000	0.000	0.000	0.000
108	G	108	GLN	0	0.052	0.017	26.663	0.002	0.002	0.000	0.000	0.000	0.000
109	G	109	PRO	0	-0.088	-0.053	22.975	0.002	0.002	0.000	0.000	0.000	0.000
110	G	183	GLN	0	-0.008	-0.027	32.045	0.002	0.002	0.000	0.000	0.000	0.000
111	G	184	PRO	0	-0.011	-0.005	32.562	0.001	0.001	0.000	0.000	0.000	0.000
112	G	185	LEU	0	-0.034	-0.005	29.272	-0.003	-0.003	0.000	0.000	0.000	0.000
113	G	186	GLU	-1	-0.889	-0.943	29.478	0.025	0.025	0.000	0.000	0.000	0.000
114	G	187	VAL	0	-0.053	-0.026	24.690	-0.004	-0.004	0.000	0.000	0.000	0.000
115	G	188	GLY	0	0.044	0.009	24.829	0.006	0.006	0.000	0.000	0.000	0.000
116	G	189	LEU	0	-0.018	-0.003	20.440	-0.005	-0.005	0.000	0.000	0.000	0.000
117	G	190	ASP	-1	-0.781	-0.852	24.520	-0.008	-0.008	0.000	0.000	0.000	0.000
118	G	191	VAL	0	-0.032	-0.033	26.183	-0.006	-0.006	0.000	0.000	0.000	0.000
119	G	192	LEU	0	-0.047	-0.014	24.871	0.001	0.001	0.000	0.000	0.000	0.000
120	G	193	ALA	0	0.019	-0.002	27.309	0.001	0.001	0.000	0.000	0.000	0.000
121	G	194	VAL	0	-0.042	-0.019	26.857	-0.002	-0.002	0.000	0.000	0.000	0.000
122	G	195	TYR	0	0.030	0.027	26.526	-0.002	-0.002	0.000	0.000	0.000	0.000
123	G	196	GLU	-1	-0.793	-0.914	27.758	0.006	0.006	0.000	0.000	0.000	0.000
124	G	197	ASP	-1	-0.953	-0.975	30.119	-0.007	-0.007	0.000	0.000	0.000	0.000
125	G	198	GLY	0	0.019	0.011	31.657	0.000	0.000	0.000	0.000	0.000	0.000
126	G	199	ILE	0	-0.019	-0.004	32.827	-0.003	-0.003	0.000	0.000	0.000	0.000
127	G	200	VAL	0	-0.024	-0.026	30.133	-0.001	-0.001	0.000	0.000	0.000	0.000
128	G	201	TYR	0	-0.046	-0.026	31.606	0.001	0.001	0.000	0.000	0.000	0.000
129	G	202	THR	0	-0.001	-0.033	31.642	-0.002	-0.002	0.000	0.000	0.000	0.000
130	G	203	PRO	0	-0.006	-0.027	31.341	0.003	0.003	0.000	0.000	0.000	0.000
131	G	204	ASP	-1	-0.852	-0.901	33.732	-0.016	-0.016	0.000	0.000	0.000	0.000
132	G	205	VAL	0	-0.005	0.004	36.254	0.002	0.002	0.000	0.000	0.000	0.000
133	G	206	LEU	0	-0.036	-0.025	31.366	0.002	0.002	0.000	0.000	0.000	0.000
134	G	207	ALA	0	-0.054	-0.011	35.635	0.003	0.003	0.000	0.000	0.000	0.000
135	G	208	ILE	0	-0.019	-0.008	37.707	0.000	0.000	0.000	0.000	0.000	0.000
136	G	209	ASP	-1	-0.836	-0.904	40.317	0.003	0.003	0.000	0.000	0.000	0.000
137	G	210	GLU	-1	-0.921	-0.982	41.601	0.009	0.009	0.000	0.000	0.000	0.000
138	G	211	GLN	0	-0.066	-0.027	43.723	0.001	0.001	0.000	0.000	0.000	0.000
139	G	212	GLU	-1	-0.931	-0.971	46.590	-0.002	-0.002	0.000	0.000	0.000	0.000
140	G	213	TYR	0	0.024	0.006	43.671	0.000	0.000	0.000	0.000	0.000	0.000
141	G	214	ILE	0	-0.009	0.001	47.117	0.000	0.000	0.000	0.000	0.000	0.000
142	G	215	ASP	-1	-0.814	-0.904	49.541	0.004	0.004	0.000	0.000	0.000	0.000
143	G	216	MET	0	-0.041	-0.024	50.028	0.000	0.000	0.000	0.000	0.000	0.000
144	G	217	LEU	0	-0.005	0.012	49.973	0.000	0.000	0.000	0.000	0.000	0.000
145	G	218	GLN	0	-0.007	-0.013	52.673	0.000	0.000	0.000	0.000	0.000	0.000
146	G	219	LYS	1	0.815	0.897	55.195	-0.003	-0.003	0.000	0.000	0.000	0.000
147	G	220	ALA	0	0.014	0.015	55.135	0.000	0.000	0.000	0.000	0.000	0.000
148	G	221	TYR	0	0.008	0.008	56.760	0.000	0.000	0.000	0.000	0.000	0.000
149	G	222	MET	0	0.018	0.002	58.519	0.000	0.000	0.000	0.000	0.000	0.000
150	G	223	HIS	0	0.000	0.003	59.363	0.000	0.000	0.000	0.000	0.000	0.000
151	G	224	ALA	0	0.003	0.008	60.493	0.000	0.000	0.000	0.000	0.000	0.000
152	G	225	PHE	0	0.016	0.008	62.414	0.000	0.000	0.000	0.000	0.000	0.000
153	G	226	ASN	0	-0.018	-0.023	64.384	0.000	0.000	0.000	0.000	0.000	0.000
154	G	227	LEU	0	-0.008	0.011	64.782	0.000	0.000	0.000	0.000	0.000	0.000
155	G	228	ALA	0	0.024	0.009	66.471	0.000	0.000	0.000	0.000	0.000	0.000
156	G	229	VAL	0	0.020	-0.001	68.220	0.000	0.000	0.000	0.000	0.000	0.000
157	G	230	ASN	0	-0.091	-0.067	69.593	0.000	0.000	0.000	0.000	0.000	0.000
158	G	231	ILE	0	-0.048	-0.014	69.278	0.000	0.000	0.000	0.000	0.000	0.000
159	G	232	ALA	0	-0.033	-0.013	72.929	0.000	0.000	0.000	0.000	0.000	0.000
160	G	233	TYR	0	0.014	0.010	66.489	0.000	0.000	0.000	0.000	0.000	0.000
161	G	234	PRO	0	-0.023	-0.003	70.202	0.000	0.000	0.000	0.000	0.000	0.000
162	G	235	THR	0	0.028	0.023	66.008	0.000	0.000	0.000	0.000	0.000	0.000
163	G	236	PRO	0	-0.001	-0.006	66.376	0.000	0.000	0.000	0.000	0.000	0.000
164	G	237	GLU	-1	-0.871	-0.937	62.871	0.007	0.007	0.000	0.000	0.000	0.000
165	G	238	THR	0	-0.027	-0.034	66.231	0.000	0.000	0.000	0.000	0.000	0.000
166	G	239	ILE	0	0.001	0.001	69.147	0.000	0.000	0.000	0.000	0.000	0.000
167	G	240	GLU	-1	-0.900	-0.951	71.957	0.007	0.007	0.000	0.000	0.000	0.000
168	G	241	ALA	0	0.025	0.013	70.533	0.000	0.000	0.000	0.000	0.000	0.000
169	G	242	ILE	0	-0.020	0.004	71.401	0.000	0.000	0.000	0.000	0.000	0.000
170	G	243	ILE	0	-0.013	-0.006	74.573	0.000	0.000	0.000	0.000	0.000	0.000
171	G	244	GLN	0	-0.015	-0.012	73.241	0.000	0.000	0.000	0.000	0.000	0.000
172	G	245	LYS	1	0.916	0.970	74.039	-0.003	-0.003	0.000	0.000	0.000	0.000
173	G	246	ALA	0	-0.003	0.002	76.952	0.000	0.000	0.000	0.000	0.000	0.000
174	G	247	PHE	0	-0.001	-0.005	80.118	0.000	0.000	0.000	0.000	0.000	0.000
175	G	248	LEU	0	0.004	0.009	78.011	0.000	0.000	0.000	0.000	0.000	0.000
176	G	249	ASN	0	0.000	-0.001	78.745	0.000	0.000	0.000	0.000	0.000	0.000
177	G	250	ALA	0	0.007	0.008	81.822	0.000	0.000	0.000	0.000	0.000	0.000
178	G	251	LYS	1	0.834	0.909	83.956	-0.004	-0.004	0.000	0.000	0.000	0.000
179	G	252	THR	0	-0.028	-0.030	82.295	0.000	0.000	0.000	0.000	0.000	0.000
180	G	253	VAL	0	0.006	-0.001	84.794	0.000	0.000	0.000	0.000	0.000	0.000
181	G	254	ALA	0	-0.006	0.002	87.126	0.000	0.000	0.000	0.000	0.000	0.000
182	G	255	ILE	0	-0.041	-0.029	86.321	0.000	0.000	0.000	0.000	0.000	0.000
183	G	256	GLU	-1	-0.844	-0.877	86.831	0.002	0.002	0.000	0.000	0.000	0.000
184	G	257	ALA	0	-0.029	-0.005	89.570	0.000	0.000	0.000	0.000	0.000	0.000
185	G	258	GLY	0	-0.028	-0.008	92.438	0.000	0.000	0.000	0.000	0.000	0.000
186	G	259	TYR	0	-0.045	-0.023	93.053	0.000	0.000	0.000	0.000	0.000	0.000
187	G	260	ILE	0	-0.002	-0.010	93.523	0.000	0.000	0.000	0.000	0.000	0.000
188	G	261	THR	0	0.006	-0.004	91.240	0.000	0.000	0.000	0.000	0.000	0.000
189	G	262	LYS	1	0.972	0.984	90.786	-0.004	-0.004	0.000	0.000	0.000	0.000
190	G	263	GLU	-1	-0.874	-0.927	87.691	0.004	0.004	0.000	0.000	0.000	0.000
191	G	264	THR	0	0.023	0.005	88.207	0.000	0.000	0.000	0.000	0.000	0.000
192	G	265	ILE	0	0.021	0.013	90.339	0.000	0.000	0.000	0.000	0.000	0.000
193	G	266	GLN	0	0.009	0.004	89.518	0.000	0.000	0.000	0.000	0.000	0.000
194	G	267	ASP	-1	-0.777	-0.884	86.384	0.004	0.004	0.000	0.000	0.000	0.000
195	G	268	ILE	0	-0.011	0.001	89.522	0.000	0.000	0.000	0.000	0.000	0.000
196	G	269	ILE	0	-0.001	-0.007	92.691	0.000	0.000	0.000	0.000	0.000	0.000
197	G	270	GLY	0	0.019	0.015	90.873	0.000	0.000	0.000	0.000	0.000	0.000
198	G	271	ARG	1	0.750	0.827	86.913	-0.002	-0.002	0.000	0.000	0.000	0.000
199	G	272	ALA	0	0.020	0.014	92.248	0.000	0.000	0.000	0.000	0.000	0.000
200	G	273	PHE	0	0.008	0.005	93.389	0.000	0.000	0.000	0.000	0.000	0.000
201	G	274	ARG	1	0.971	0.980	88.575	-0.003	-0.003	0.000	0.000	0.000	0.000
202	G	275	ALA	0	0.010	0.014	93.447	0.000	0.000	0.000	0.000	0.000	0.000
203	G	276	MET	0	-0.023	0.001	95.738	0.000	0.000	0.000	0.000	0.000	0.000
204	G	277	LEU	0	0.028	-0.003	93.911	0.000	0.000	0.000	0.000	0.000	0.000
205	G	278	LEU	0	-0.016	-0.005	93.026	0.000	0.000	0.000	0.000	0.000	0.000
206	G	279	LEU	0	-0.001	-0.003	96.189	0.000	0.000	0.000	0.000	0.000	0.000
207	G	280	ALA	0	0.009	-0.002	99.612	0.000	0.000	0.000	0.000	0.000	0.000
208	G	281	GLN	0	-0.050	-0.029	94.981	0.000	0.000	0.000	0.000	0.000	0.000
209	G	282	GLN	0	-0.068	-0.022	97.755	0.000	0.000	0.000	0.000	0.000	0.000
210	G	283	LEU	0	-0.049	-0.010	101.565	0.000	0.000	0.000	0.000	0.000	0.000
211	G	284	PRO	0	-0.025	-0.006	103.193	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)