FMO DATABASE

FMODB ID: L7NY9

Calculation Name: 2OPT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OPT

Chain ID: A

ChEMBL ID:

UniProt ID: Q53901

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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2090014.056762
FMO2-HF: Nuclear repulsion	2010250.716294
FMO2-HF: Total energy	-79763.340468
FMO2-MP2: Total energy	-79994.582236

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:27:ALA)

Summations of interaction energy for fragment #1(A:27:ALA)

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.
-0.49	0.875	-0.011	-0.649	-0.705	0

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.018

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].
3	A	29	ALA	0	0.034	0.026	3.859	-0.530	0.835	-0.011	-0.649	-0.705
4	A	30	PRO	0	-0.016	-0.022	6.294	0.443	0.443	0.000	0.000	0.000
5	A	31	LEU	0	-0.013	0.003	9.800	-0.095	-0.095	0.000	0.000	0.000
6	A	32	THR	0	0.040	0.012	11.846	0.024	0.024	0.000	0.000	0.000
7	A	33	GLN	0	0.026	-0.003	14.643	0.001	0.001	0.000	0.000	0.000
8	A	34	ASP	-1	-0.807	-0.885	14.922	-0.322	-0.322	0.000	0.000	0.000
9	A	35	ARG	1	0.888	0.941	9.909	0.426	0.426	0.000	0.000	0.000
10	A	36	ILE	0	-0.012	-0.002	13.486	0.029	0.029	0.000	0.000	0.000
11	A	37	VAL	0	0.047	0.027	15.499	0.021	0.021	0.000	0.000	0.000
12	A	38	VAL	0	0.029	0.015	15.051	0.013	0.013	0.000	0.000	0.000
13	A	39	THR	0	-0.063	-0.046	12.932	0.006	0.006	0.000	0.000	0.000
14	A	40	ALA	0	-0.034	-0.029	15.191	0.028	0.028	0.000	0.000	0.000
15	A	41	LEU	0	0.043	0.027	18.644	0.015	0.015	0.000	0.000	0.000
16	A	42	GLY	0	0.017	0.016	17.280	0.008	0.008	0.000	0.000	0.000
17	A	43	ILE	0	-0.045	-0.028	16.772	0.015	0.015	0.000	0.000	0.000
18	A	44	LEU	0	-0.019	-0.004	19.656	0.010	0.010	0.000	0.000	0.000
19	A	45	ASP	-1	-0.786	-0.883	21.707	-0.070	-0.070	0.000	0.000	0.000
20	A	46	ALA	0	-0.038	-0.010	20.781	0.006	0.006	0.000	0.000	0.000
21	A	47	GLU	-1	-0.875	-0.924	20.038	0.032	0.032	0.000	0.000	0.000
22	A	48	GLY	0	0.004	0.001	24.043	0.007	0.007	0.000	0.000	0.000
23	A	49	LEU	0	0.000	-0.009	25.081	0.003	0.003	0.000	0.000	0.000
24	A	50	ASP	-1	-0.858	-0.896	26.717	0.004	0.004	0.000	0.000	0.000
25	A	51	ALA	0	0.009	0.019	23.252	0.007	0.007	0.000	0.000	0.000
26	A	52	LEU	0	0.013	0.029	20.494	0.010	0.010	0.000	0.000	0.000
27	A	53	SER	0	0.000	0.005	22.731	0.003	0.003	0.000	0.000	0.000
28	A	54	MET	0	0.055	0.023	20.971	0.002	0.002	0.000	0.000	0.000
29	A	55	ARG	1	0.918	0.958	19.421	-0.113	-0.113	0.000	0.000	0.000
30	A	56	ARG	1	0.782	0.865	16.811	-0.024	-0.024	0.000	0.000	0.000
31	A	57	LEU	0	0.060	0.034	15.954	0.009	0.009	0.000	0.000	0.000
32	A	58	ALA	0	-0.012	-0.008	15.106	-0.007	-0.007	0.000	0.000	0.000
33	A	59	GLN	0	0.002	-0.001	13.481	0.020	0.020	0.000	0.000	0.000
34	A	60	GLU	-1	-0.837	-0.924	12.644	0.131	0.131	0.000	0.000	0.000
35	A	61	LEU	0	-0.010	0.008	10.676	-0.019	-0.019	0.000	0.000	0.000
36	A	62	LYS	1	0.750	0.886	7.781	-0.161	-0.161	0.000	0.000	0.000
37	A	63	THR	0	0.011	0.016	9.576	0.127	0.127	0.000	0.000	0.000
38	A	64	GLY	0	-0.002	-0.002	12.015	-0.012	-0.012	0.000	0.000	0.000
39	A	65	HIS	0	0.032	-0.017	15.281	-0.021	-0.021	0.000	0.000	0.000
40	A	66	ALA	0	-0.003	0.014	18.437	-0.022	-0.022	0.000	0.000	0.000
41	A	67	SER	0	0.037	0.012	13.851	-0.013	-0.013	0.000	0.000	0.000
42	A	68	LEU	0	0.024	0.023	16.360	-0.034	-0.034	0.000	0.000	0.000
43	A	69	TYR	0	0.010	0.004	17.587	-0.018	-0.018	0.000	0.000	0.000
44	A	70	ALA	0	-0.028	-0.022	19.629	-0.010	-0.010	0.000	0.000	0.000
45	A	71	HIS	0	-0.051	-0.022	15.660	-0.041	-0.041	0.000	0.000	0.000
46	A	72	VAL	0	-0.033	-0.019	19.561	-0.015	-0.015	0.000	0.000	0.000
47	A	73	GLY	0	0.061	0.066	22.240	0.003	0.003	0.000	0.000	0.000
48	A	74	ASN	0	-0.080	-0.094	23.739	0.011	0.011	0.000	0.000	0.000
49	A	75	ARG	1	0.879	0.912	24.825	-0.006	-0.006	0.000	0.000	0.000
50	A	76	ASP	-1	-0.846	-0.920	25.879	-0.015	-0.015	0.000	0.000	0.000
51	A	77	GLU	-1	-0.786	-0.852	26.536	-0.018	-0.018	0.000	0.000	0.000
52	A	78	LEU	0	-0.034	-0.025	20.130	-0.010	-0.010	0.000	0.000	0.000
53	A	79	LEU	0	-0.002	-0.016	23.968	-0.010	-0.010	0.000	0.000	0.000
54	A	80	ASP	-1	-0.813	-0.884	26.291	-0.040	-0.040	0.000	0.000	0.000
55	A	81	LEU	0	-0.036	-0.022	22.383	-0.008	-0.008	0.000	0.000	0.000
56	A	82	VAL	0	-0.057	-0.038	21.479	-0.011	-0.011	0.000	0.000	0.000
57	A	83	PHE	0	0.017	0.010	23.960	-0.004	-0.004	0.000	0.000	0.000
58	A	84	ASP	-1	-0.750	-0.882	26.530	-0.089	-0.089	0.000	0.000	0.000
59	A	85	ILE	0	-0.042	-0.012	19.740	-0.006	-0.006	0.000	0.000	0.000
60	A	86	VAL	0	0.038	0.008	24.200	-0.008	-0.008	0.000	0.000	0.000
61	A	87	LEU	0	0.003	0.003	25.897	0.003	0.003	0.000	0.000	0.000
62	A	88	THR	0	-0.043	-0.011	24.575	0.000	0.000	0.000	0.000	0.000
63	A	89	GLU	-1	-0.861	-0.908	25.418	-0.098	-0.098	0.000	0.000	0.000
64	A	90	VAL	0	-0.080	-0.035	29.072	0.006	0.006	0.000	0.000	0.000
65	A	91	GLU	-1	-0.899	-0.945	32.568	-0.084	-0.084	0.000	0.000	0.000
66	A	92	VAL	0	-0.030	-0.018	33.980	0.006	0.006	0.000	0.000	0.000
67	A	93	PRO	0	0.019	0.023	37.375	-0.002	-0.002	0.000	0.000	0.000
68	A	94	GLU	-1	-0.801	-0.896	39.743	-0.059	-0.059	0.000	0.000	0.000
69	A	95	PRO	0	-0.010	0.003	41.850	0.001	0.001	0.000	0.000	0.000
70	A	96	GLU	-1	-0.782	-0.848	43.988	-0.049	-0.049	0.000	0.000	0.000
71	A	97	PRO	0	-0.022	-0.025	47.524	0.002	0.002	0.000	0.000	0.000
72	A	98	GLY	0	-0.025	-0.006	51.349	0.000	0.000	0.000	0.000	0.000
73	A	99	ARG	1	0.729	0.812	42.598	0.048	0.048	0.000	0.000	0.000
74	A	100	TRP	0	0.010	0.006	47.852	0.000	0.000	0.000	0.000	0.000
75	A	101	ALA	0	0.038	0.021	47.339	-0.001	-0.001	0.000	0.000	0.000
76	A	102	GLU	-1	-0.758	-0.901	46.318	-0.036	-0.036	0.000	0.000	0.000
77	A	103	GLN	0	-0.019	-0.009	43.512	0.000	0.000	0.000	0.000	0.000
78	A	104	VAL	0	0.061	0.027	42.591	-0.002	-0.002	0.000	0.000	0.000
79	A	105	LYS	1	0.812	0.917	42.953	0.031	0.031	0.000	0.000	0.000
80	A	106	GLU	-1	-0.890	-0.930	39.188	-0.055	-0.055	0.000	0.000	0.000
81	A	107	MET	0	0.039	0.036	38.268	-0.003	-0.003	0.000	0.000	0.000
82	A	108	CYS	0	-0.045	-0.016	37.837	-0.001	-0.001	0.000	0.000	0.000
83	A	109	ARG	1	0.754	0.837	38.569	0.039	0.039	0.000	0.000	0.000
84	A	110	SER	0	-0.028	-0.017	33.072	-0.001	-0.001	0.000	0.000	0.000
85	A	111	LEU	0	0.010	0.022	33.684	-0.003	-0.003	0.000	0.000	0.000
86	A	112	ARG	1	0.796	0.852	34.308	0.035	0.035	0.000	0.000	0.000
87	A	113	ARG	1	0.888	0.946	31.598	0.063	0.063	0.000	0.000	0.000
88	A	114	MET	0	0.023	0.034	28.893	-0.002	-0.002	0.000	0.000	0.000
89	A	115	PHE	0	0.010	-0.016	29.713	-0.001	-0.001	0.000	0.000	0.000
90	A	116	LEU	0	-0.057	-0.027	31.176	0.002	0.002	0.000	0.000	0.000
91	A	117	ALA	0	-0.058	-0.006	27.339	0.001	0.001	0.000	0.000	0.000
92	A	118	HIS	1	0.759	0.835	23.503	0.081	0.081	0.000	0.000	0.000
93	A	119	ARG	1	0.918	0.992	26.241	0.019	0.019	0.000	0.000	0.000
94	A	120	ASP	-1	-0.817	-0.930	27.657	-0.017	-0.017	0.000	0.000	0.000
95	A	121	LEU	0	0.025	0.023	27.488	0.002	0.002	0.000	0.000	0.000
96	A	122	ALA	0	0.031	0.012	29.889	0.000	0.000	0.000	0.000	0.000
97	A	123	ARG	1	0.721	0.813	31.222	0.009	0.009	0.000	0.000	0.000
98	A	124	ILE	0	-0.042	-0.015	27.351	0.003	0.003	0.000	0.000	0.000
99	A	125	ALA	0	0.034	0.007	31.724	0.000	0.000	0.000	0.000	0.000
100	A	126	ILE	0	-0.052	-0.013	33.697	0.001	0.001	0.000	0.000	0.000
101	A	127	ASP	-1	-0.884	-0.924	34.503	-0.020	-0.020	0.000	0.000	0.000
102	A	128	ARG	1	0.731	0.835	30.414	0.026	0.026	0.000	0.000	0.000
103	A	129	VAL	0	0.026	0.014	35.258	-0.002	-0.002	0.000	0.000	0.000
104	A	130	PRO	0	0.001	0.002	33.282	-0.003	-0.003	0.000	0.000	0.000
105	A	131	LEU	0	-0.027	-0.029	33.532	-0.001	-0.001	0.000	0.000	0.000
106	A	132	GLY	0	0.029	0.034	29.647	0.001	0.001	0.000	0.000	0.000
107	A	133	PRO	0	-0.025	-0.030	26.593	0.002	0.002	0.000	0.000	0.000
108	A	134	ASN	0	-0.034	-0.027	25.549	-0.002	-0.002	0.000	0.000	0.000
109	A	135	GLY	0	0.009	0.001	29.740	0.004	0.004	0.000	0.000	0.000
110	A	136	MET	0	-0.030	-0.015	32.578	0.003	0.003	0.000	0.000	0.000
111	A	137	VAL	0	-0.006	0.006	32.321	0.003	0.003	0.000	0.000	0.000
112	A	138	GLY	0	0.055	0.026	33.811	0.002	0.002	0.000	0.000	0.000
113	A	139	MET	0	-0.026	0.002	35.321	0.005	0.005	0.000	0.000	0.000
114	A	140	GLU	-1	-0.905	-0.951	38.009	-0.046	-0.046	0.000	0.000	0.000
115	A	141	ARG	1	0.748	0.846	35.831	0.069	0.069	0.000	0.000	0.000
116	A	142	THR	0	0.001	-0.019	38.741	0.003	0.003	0.000	0.000	0.000
117	A	143	MET	0	-0.044	-0.013	41.148	0.003	0.003	0.000	0.000	0.000
118	A	144	ASN	0	-0.034	-0.008	42.590	0.004	0.004	0.000	0.000	0.000
119	A	145	LEU	0	0.021	0.013	42.204	0.002	0.002	0.000	0.000	0.000
120	A	146	LEU	0	-0.005	0.017	44.751	0.002	0.002	0.000	0.000	0.000
121	A	147	ARG	1	0.907	0.931	47.009	0.037	0.037	0.000	0.000	0.000
122	A	148	SER	0	-0.090	-0.050	47.536	0.001	0.001	0.000	0.000	0.000
123	A	149	GLY	0	-0.010	-0.006	49.634	0.000	0.000	0.000	0.000	0.000
124	A	150	GLY	0	-0.043	-0.022	51.641	0.001	0.001	0.000	0.000	0.000
125	A	151	LEU	0	-0.052	-0.019	49.554	0.001	0.001	0.000	0.000	0.000
126	A	152	HIS	0	0.066	0.025	52.363	-0.002	-0.002	0.000	0.000	0.000
127	A	153	ASP	-1	-0.807	-0.908	51.015	-0.031	-0.031	0.000	0.000	0.000
128	A	154	GLU	-1	-0.942	-0.964	50.347	-0.022	-0.022	0.000	0.000	0.000
129	A	155	LEU	0	-0.039	-0.007	50.992	0.000	0.000	0.000	0.000	0.000
130	A	156	ALA	0	-0.006	-0.003	48.115	-0.001	-0.001	0.000	0.000	0.000
131	A	157	ALA	0	0.006	-0.007	46.347	-0.001	-0.001	0.000	0.000	0.000
132	A	158	TYR	0	0.005	-0.006	46.065	0.000	0.000	0.000	0.000	0.000
133	A	159	GLY	0	0.047	0.026	47.454	0.000	0.000	0.000	0.000	0.000
134	A	160	GLY	0	0.030	0.004	43.606	-0.001	-0.001	0.000	0.000	0.000
135	A	161	ASP	-1	-0.932	-0.945	42.637	-0.028	-0.028	0.000	0.000	0.000
136	A	162	LEU	0	-0.002	0.011	43.545	0.000	0.000	0.000	0.000	0.000
137	A	163	LEU	0	-0.017	-0.018	42.757	0.000	0.000	0.000	0.000	0.000
138	A	164	SER	0	-0.024	-0.023	38.844	0.000	0.000	0.000	0.000	0.000
139	A	165	THR	0	0.026	0.022	39.793	0.000	0.000	0.000	0.000	0.000
140	A	166	PHE	0	-0.033	-0.015	41.860	0.001	0.001	0.000	0.000	0.000
141	A	167	VAL	0	-0.016	-0.015	37.698	0.001	0.001	0.000	0.000	0.000
142	A	168	THR	0	-0.004	-0.017	36.340	-0.001	-0.001	0.000	0.000	0.000
143	A	169	ALA	0	-0.025	-0.004	38.429	0.001	0.001	0.000	0.000	0.000
144	A	170	GLU	-1	-0.795	-0.878	41.035	-0.021	-0.021	0.000	0.000	0.000
145	A	171	ALA	0	0.013	0.016	35.703	0.001	0.001	0.000	0.000	0.000
146	A	172	LEU	0	0.020	0.019	36.221	0.001	0.001	0.000	0.000	0.000
147	A	173	GLU	-1	-0.823	-0.889	37.781	-0.016	-0.016	0.000	0.000	0.000
148	A	174	GLN	0	0.056	0.023	37.650	0.001	0.001	0.000	0.000	0.000
149	A	175	SER	0	-0.052	-0.035	34.615	0.000	0.000	0.000	0.000	0.000
150	A	176	SER	0	-0.084	-0.052	36.315	0.003	0.003	0.000	0.000	0.000
151	A	177	ARG	1	0.700	0.863	38.245	0.020	0.020	0.000	0.000	0.000
152	A	188	ALA	0	0.043	0.020	41.846	0.000	0.000	0.000	0.000	0.000
153	A	189	GLY	0	0.042	0.011	43.752	0.000	0.000	0.000	0.000	0.000
154	A	190	VAL	0	0.039	0.017	46.178	0.000	0.000	0.000	0.000	0.000
155	A	191	PHE	0	0.003	0.001	46.877	0.001	0.001	0.000	0.000	0.000
156	A	192	ALA	0	0.033	0.018	47.985	0.000	0.000	0.000	0.000	0.000
157	A	193	ASP	-1	-0.855	-0.942	49.733	-0.008	-0.008	0.000	0.000	0.000
158	A	194	GLN	0	-0.085	-0.034	51.612	0.001	0.001	0.000	0.000	0.000
159	A	195	LEU	0	0.007	0.012	51.839	0.000	0.000	0.000	0.000	0.000
160	A	196	HIS	0	0.000	0.005	53.727	0.000	0.000	0.000	0.000	0.000
161	A	197	GLY	0	0.034	0.007	55.484	0.000	0.000	0.000	0.000	0.000
162	A	198	TYR	0	-0.012	0.008	57.225	0.000	0.000	0.000	0.000	0.000
163	A	199	LEU	0	0.011	-0.004	56.296	0.000	0.000	0.000	0.000	0.000
164	A	200	LYS	1	0.921	0.963	59.523	0.008	0.008	0.000	0.000	0.000
165	A	201	SER	0	-0.082	-0.060	61.298	0.000	0.000	0.000	0.000	0.000
166	A	202	LEU	0	0.009	0.021	61.868	0.001	0.001	0.000	0.000	0.000
167	A	203	PRO	0	0.010	-0.009	64.656	0.000	0.000	0.000	0.000	0.000
168	A	204	ALA	0	0.071	0.036	68.057	0.000	0.000	0.000	0.000	0.000
169	A	205	THR	0	-0.040	-0.027	68.959	0.000	0.000	0.000	0.000	0.000
170	A	206	SER	0	-0.057	-0.026	69.248	0.000	0.000	0.000	0.000	0.000
171	A	207	PHE	0	0.028	0.012	64.710	0.000	0.000	0.000	0.000	0.000
172	A	208	PRO	0	0.038	0.034	65.409	0.000	0.000	0.000	0.000	0.000
173	A	209	ASN	0	-0.005	-0.021	63.929	0.000	0.000	0.000	0.000	0.000
174	A	210	LEU	0	0.031	0.017	60.071	-0.001	-0.001	0.000	0.000	0.000
175	A	211	VAL	0	0.005	0.011	60.976	0.000	0.000	0.000	0.000	0.000
176	A	212	HIS	0	-0.085	-0.038	62.528	0.000	0.000	0.000	0.000	0.000
177	A	213	LEU	0	-0.004	-0.012	58.810	-0.001	-0.001	0.000	0.000	0.000
178	A	214	ALA	0	0.015	0.029	57.591	-0.001	-0.001	0.000	0.000	0.000
179	A	215	GLY	0	0.053	0.038	55.578	0.000	0.000	0.000	0.000	0.000
180	A	216	PRO	0	-0.012	-0.013	54.076	0.000	0.000	0.000	0.000	0.000
181	A	217	ILE	0	-0.011	-0.008	53.001	-0.001	-0.001	0.000	0.000	0.000
182	A	218	THR	0	-0.026	-0.017	51.252	0.000	0.000	0.000	0.000	0.000
183	A	219	SER	0	-0.055	-0.043	49.964	0.000	0.000	0.000	0.000	0.000
184	A	220	LEU	0	-0.043	-0.011	48.477	-0.001	-0.001	0.000	0.000	0.000
185	A	221	ASP	-1	-0.820	-0.890	45.184	-0.023	-0.023	0.000	0.000	0.000
186	A	222	SER	0	0.067	0.008	41.537	0.000	0.000	0.000	0.000	0.000
187	A	223	ASP	-1	-0.828	-0.871	41.308	-0.035	-0.035	0.000	0.000	0.000
188	A	224	ARG	1	0.802	0.889	43.770	0.023	0.023	0.000	0.000	0.000
189	A	225	ARG	1	0.732	0.824	45.675	0.020	0.020	0.000	0.000	0.000
190	A	226	PHE	0	0.029	0.017	40.554	0.000	0.000	0.000	0.000	0.000
191	A	227	GLU	-1	-0.769	-0.884	44.465	-0.035	-0.035	0.000	0.000	0.000
192	A	228	LEU	0	-0.024	-0.006	46.820	0.000	0.000	0.000	0.000	0.000
193	A	229	GLY	0	0.009	0.003	48.119	0.001	0.001	0.000	0.000	0.000
194	A	230	LEU	0	0.015	0.018	43.734	0.000	0.000	0.000	0.000	0.000
195	A	231	GLU	-1	-0.850	-0.928	47.318	-0.026	-0.026	0.000	0.000	0.000
196	A	232	ILE	0	-0.035	-0.014	50.649	0.000	0.000	0.000	0.000	0.000
197	A	233	ILE	0	0.013	0.011	47.574	0.001	0.001	0.000	0.000	0.000
198	A	234	ILE	0	0.000	0.003	46.549	0.000	0.000	0.000	0.000	0.000
199	A	235	ALA	0	-0.025	-0.012	50.782	0.000	0.000	0.000	0.000	0.000
200	A	236	GLY	0	0.000	0.002	53.977	0.001	0.001	0.000	0.000	0.000
201	A	237	LEU	0	-0.013	-0.011	48.562	0.000	0.000	0.000	0.000	0.000
202	A	238	LEU	0	-0.001	-0.005	53.054	0.000	0.000	0.000	0.000	0.000
203	A	239	ALA	0	-0.034	-0.008	55.287	0.000	0.000	0.000	0.000	0.000
204	A	240	GLY	0	0.042	0.025	56.753	0.001	0.001	0.000	0.000	0.000
205	A	241	ALA	0	-0.005	-0.014	54.974	0.000	0.000	0.000	0.000	0.000
206	A	242	GLY	0	-0.028	-0.010	57.067	0.000	0.000	0.000	0.000	0.000
207	A	243	GLU	-1	-0.985	-0.994	60.319	-0.018	-0.018	0.000	0.000	0.000
208	A	244	ALA	0	-0.045	-0.010	59.117	0.001	0.001	0.000	0.000	0.000
209	A	245	ALA	0	-0.112	-0.051	60.116	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)