FMO DATABASE

FMODB ID: YY8K2

Calculation Name: 3AQ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AQ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q44522

Base Structure: X-ray

Registration Date: 2023-06-20

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2255708.983225
FMO2-HF: Nuclear repulsion	2178549.151389
FMO2-HF: Total energy	-77159.831836
FMO2-MP2: Total energy	-77384.716743

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.
-17.896	-12.34	13.645	-8.19	-11.008	-0.044

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 : 0.010 / q_NPA : 0.000

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	VAL	0	0.098	0.039	3.739	-2.280	0.619	-0.004	-1.542	-1.353	0.008
4	A	4	PRO	0	-0.043	-0.024	6.336	0.205	0.205	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.055	-0.032	2.311	-3.647	-1.637	2.803	-1.479	-3.334	-0.011
6	A	6	TRP	0	-0.048	-0.011	4.638	-0.244	-0.033	-0.001	-0.015	-0.194	0.000
7	A	7	GLN	0	-0.010	-0.001	5.968	0.396	0.396	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.004	0.011	9.053	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.818	0.892	7.745	1.363	1.363	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.765	-0.876	13.758	-0.363	-0.363	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.046	-0.029	16.597	0.049	0.049	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.764	0.849	19.571	0.338	0.338	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.927	0.965	22.251	0.209	0.209	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.024	0.007	20.369	0.024	0.024	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.057	0.017	23.672	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.888	0.944	26.778	0.173	0.173	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.039	0.012	26.315	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.015	-0.013	25.977	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.838	-0.904	23.626	-0.206	-0.206	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.034	0.027	21.039	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.017	-0.003	20.997	-0.048	-0.048	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.033	-0.024	20.565	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.022	-0.004	17.282	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.008	0.002	16.227	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.945	0.975	16.154	0.301	0.301	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.030	-0.027	11.744	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.039	0.028	12.016	-0.115	-0.115	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.893	0.931	11.130	0.783	0.783	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.050	-0.033	11.450	-0.209	-0.209	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.793	-0.850	7.933	-1.053	-1.053	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.018	0.016	6.532	-0.695	-0.695	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.861	0.923	6.622	0.503	0.503	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.092	-0.068	6.800	-0.201	-0.201	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.050	-0.034	2.358	-1.007	0.140	1.358	-0.707	-1.798	0.001
35	A	35	LEU	0	-0.009	0.010	1.881	-10.909	-11.781	9.490	-4.483	-4.134	-0.042
36	A	36	SER	0	-0.009	0.010	3.570	1.400	1.561	-0.001	0.036	-0.195	0.000
37	A	37	GLN	0	0.049	0.020	6.108	-0.206	-0.206	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.038	-0.009	8.070	0.258	0.258	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.009	0.000	6.111	-0.398	-0.398	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.077	0.057	7.871	0.399	0.399	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.039	-0.045	8.176	-0.596	-0.596	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.015	-0.015	10.500	0.102	0.102	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.855	0.942	8.721	0.694	0.694	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.015	-0.031	14.887	0.045	0.045	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.029	-0.031	18.038	0.036	0.036	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.037	-0.005	21.246	0.047	0.047	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.011	-0.029	18.688	0.063	0.063	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.043	0.021	17.643	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.079	-0.036	14.789	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.919	-0.939	13.270	-0.309	-0.309	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.075	-0.050	6.833	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.777	-0.879	13.573	-0.704	-0.704	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.806	-0.910	14.984	-0.579	-0.579	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.832	-0.842	15.706	-0.785	-0.785	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.007	-0.021	11.789	-0.124	-0.124	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.053	-0.034	10.842	0.142	0.142	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.024	0.032	11.438	-0.139	-0.139	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.010	-0.031	9.017	0.244	0.244	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.844	-0.893	12.050	-0.996	-0.996	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.050	-0.029	14.462	0.233	0.233	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.928	0.950	16.133	0.383	0.383	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.010	0.008	15.053	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.041	-0.038	18.399	0.066	0.066	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.012	-0.012	20.072	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.054	0.031	21.797	0.030	0.030	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.022	-0.025	23.584	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.015	0.030	23.595	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.709	-0.827	26.771	-0.264	-0.264	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.860	-0.935	25.611	-0.264	-0.264	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.013	-0.006	25.398	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.002	-0.037	24.325	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.006	0.002	22.240	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.018	0.018	20.690	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.000	0.007	20.400	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	75	CYS	0	0.010	0.006	19.813	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.013	-0.004	16.678	-0.079	-0.079	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.069	-0.040	15.344	-0.070	-0.070	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.069	-0.040	15.982	0.040	0.040	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.852	0.952	10.567	1.026	1.026	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.046	0.021	15.035	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.008	-0.006	18.292	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.012	0.012	20.131	0.022	0.022	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.027	-0.015	23.970	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.032	-0.041	26.613	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.055	0.014	29.059	0.025	0.025	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.008	0.016	30.907	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.004	-0.013	31.831	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.020	-0.010	27.079	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.045	0.042	26.641	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.047	-0.042	22.716	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.047	-0.022	25.156	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.004	0.002	22.714	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.020	0.014	24.722	0.021	0.021	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.010	-0.005	24.130	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.058	-0.014	25.184	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.001	0.014	24.978	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.046	0.013	23.778	0.031	0.031	0.000	0.000	0.000	0.000
98	A	98	TRP	0	-0.003	0.000	23.083	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.115	-0.037	29.403	0.021	0.021	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.038	0.011	31.354	0.017	0.017	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.785	-0.879	32.659	-0.195	-0.195	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.021	-0.004	31.640	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.042	-0.033	33.624	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.877	-0.932	36.395	-0.186	-0.186	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.016	-0.016	29.831	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.029	-0.013	33.978	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.033	0.022	35.196	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.009	-0.004	34.017	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.027	-0.007	29.694	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.040	-0.024	33.674	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.034	-0.001	36.752	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.062	-0.034	32.603	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.029	0.025	30.585	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.038	0.033	33.743	0.015	0.015	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.012	-0.011	34.666	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.003	-0.020	35.227	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.001	0.026	30.878	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.038	-0.026	27.105	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.035	-0.008	27.014	0.014	0.014	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.023	-0.013	29.985	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.028	-0.034	27.722	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	HIS	0	0.010	-0.007	34.271	0.018	0.018	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.034	0.003	35.740	0.016	0.016	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.031	37.217	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.018	0.004	34.983	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.014	0.012	33.453	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.037	-0.045	31.615	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.007	-0.010	29.180	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.033	0.022	29.558	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.021	-0.022	24.510	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.023	0.004	19.847	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.032	0.022	18.872	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.027	-0.017	17.193	0.026	0.026	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.023	0.001	15.616	-0.119	-0.119	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.022	0.000	11.802	0.057	0.057	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.001	0.044	15.199	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.032	-0.025	15.475	-0.056	-0.056	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.002	-0.019	16.417	0.025	0.025	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.039	-0.007	18.560	0.074	0.074	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.064	-0.032	18.859	0.048	0.048	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.052	0.045	22.276	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.796	0.870	25.340	0.345	0.345	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.005	0.003	27.333	0.021	0.021	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.800	0.866	30.478	0.286	0.286	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.046	-0.034	30.706	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.750	-0.824	32.360	-0.240	-0.240	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.001	-0.020	33.315	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.024	0.015	34.305	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.851	0.899	33.443	0.206	0.206	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.018	0.011	36.820	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.028	0.002	31.866	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.028	0.021	32.140	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.055	-0.043	28.060	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.006	0.009	27.309	0.015	0.015	0.000	0.000	0.000	0.000
155	A	155	TRP	0	-0.004	-0.015	27.454	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.039	0.003	24.074	0.017	0.017	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.027	0.019	26.097	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.808	0.895	19.642	0.606	0.606	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.039	0.002	24.155	0.044	0.044	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.071	0.025	26.814	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.115	-0.054	30.150	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.002	-0.001	30.032	0.014	0.014	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.005	-0.004	31.614	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.894	-0.946	27.101	-0.377	-0.377	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.802	-0.887	30.719	-0.269	-0.269	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.078	-0.041	32.382	0.008	0.008	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.827	-0.899	25.112	-0.382	-0.382	0.000	0.000	0.000	0.000
168	A	181	THR	0	-0.007	-0.016	25.558	0.016	0.016	0.000	0.000	0.000	0.000
169	A	182	ARG	1	0.791	0.882	20.812	0.449	0.449	0.000	0.000	0.000	0.000
170	A	183	GLU	-1	-0.770	-0.845	20.201	-0.392	-0.392	0.000	0.000	0.000	0.000
171	A	184	PHE	0	-0.005	-0.013	19.484	-0.070	-0.070	0.000	0.000	0.000	0.000
172	A	185	GLN	0	-0.016	-0.004	17.214	0.099	0.099	0.000	0.000	0.000	0.000
173	A	186	LEU	0	0.034	0.016	21.727	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	187	SER	0	0.017	-0.001	24.113	0.040	0.040	0.000	0.000	0.000	0.000
175	A	188	ASP	-1	-0.791	-0.875	25.641	-0.320	-0.320	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.052	-0.017	22.731	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	190	ILE	0	-0.029	0.011	19.376	0.015	0.015	0.000	0.000	0.000	0.000
178	A	191	HIS	0	0.006	0.004	12.376	-0.115	-0.115	0.000	0.000	0.000	0.000
179	A	192	TYR	0	0.001	-0.034	14.879	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	193	PRO	0	-0.007	-0.007	10.198	0.018	0.018	0.000	0.000	0.000	0.000
181	A	194	ILE	0	-0.003	0.017	12.345	0.079	0.079	0.000	0.000	0.000	0.000
182	A	195	VAL	0	-0.034	-0.006	11.667	-0.111	-0.111	0.000	0.000	0.000	0.000
183	A	196	ALA	0	0.003	-0.022	12.619	0.017	0.017	0.000	0.000	0.000	0.000
184	A	197	LEU	0	0.015	0.030	15.391	0.004	0.004	0.000	0.000	0.000	0.000
185	A	198	GLY	0	0.016	-0.004	18.752	0.016	0.016	0.000	0.000	0.000	0.000
186	A	199	SER	0	0.032	0.022	21.862	0.008	0.008	0.000	0.000	0.000	0.000
187	A	200	CYS	0	-0.025	-0.015	25.641	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	201	HIS	0	-0.036	0.003	28.215	0.020	0.020	0.000	0.000	0.000	0.000
189	A	202	LEU	0	-0.016	-0.001	26.152	0.008	0.008	0.000	0.000	0.000	0.000
190	A	203	THR	0	0.020	0.009	30.196	0.019	0.019	0.000	0.000	0.000	0.000
191	A	204	ARG	1	0.951	0.973	31.056	0.174	0.174	0.000	0.000	0.000	0.000

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