FMO DATABASE

FMODB ID: G5R41

Calculation Name: 1OU0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OU0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HKE7

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2036850.644704
FMO2-HF: Nuclear repulsion	1963496.305381
FMO2-HF: Total energy	-73354.339323
FMO2-MP2: Total energy	-73563.869502

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:17:SER)

Summations of interaction energy for fragment #1(A:17:SER)

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.
-4.493	0.197	0.265	-1.837	-3.117	0.002

Interaction energy analysis for fragmet #1(A:17:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.001

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	19	ALA	0	0.015	0.013	2.863	-3.867	-1.061	0.124	-1.294	-1.636	0.003
4	A	20	ALA	0	0.007	0.006	2.894	-0.835	0.202	0.138	-0.338	-0.836	-0.001
5	A	21	ILE	0	0.000	0.003	4.006	0.182	0.729	0.003	-0.165	-0.385	0.000
6	A	22	ASP	-1	-0.856	-0.924	6.178	0.350	0.350	0.000	0.000	0.000	0.000
7	A	23	SER	0	-0.051	-0.016	7.629	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	24	MET	0	-0.036	-0.017	8.435	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	25	ILE	0	-0.043	-0.018	10.330	0.035	0.035	0.000	0.000	0.000	0.000
10	A	26	ASP	-1	-0.801	-0.894	12.807	0.081	0.081	0.000	0.000	0.000	0.000
11	A	27	PRO	0	-0.004	-0.007	15.448	0.022	0.022	0.000	0.000	0.000	0.000
12	A	28	ASP	-1	-0.879	-0.931	16.943	0.100	0.100	0.000	0.000	0.000	0.000
13	A	29	ILE	0	-0.092	-0.021	16.727	0.005	0.005	0.000	0.000	0.000	0.000
14	A	30	SER	0	0.036	0.016	17.387	0.035	0.035	0.000	0.000	0.000	0.000
15	A	31	GLY	0	0.014	0.009	19.600	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	32	PRO	0	-0.020	-0.035	18.672	0.025	0.025	0.000	0.000	0.000	0.000
17	A	33	MET	0	0.029	0.023	17.909	0.022	0.022	0.000	0.000	0.000	0.000
18	A	34	ARG	1	0.803	0.888	12.333	-0.232	-0.232	0.000	0.000	0.000	0.000
19	A	35	HIS	0	-0.059	-0.034	12.890	0.076	0.076	0.000	0.000	0.000	0.000
20	A	36	ILE	0	-0.047	-0.022	13.231	0.038	0.038	0.000	0.000	0.000	0.000
21	A	37	VAL	0	0.057	0.025	12.913	0.014	0.014	0.000	0.000	0.000	0.000
22	A	38	VAL	0	0.046	0.031	8.808	0.032	0.032	0.000	0.000	0.000	0.000
23	A	39	LYS	1	0.866	0.941	8.930	-0.102	-0.102	0.000	0.000	0.000	0.000
24	A	40	ALA	0	0.012	0.018	10.518	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	41	ILE	0	0.020	0.005	7.581	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	42	HIS	0	-0.016	-0.018	3.945	0.675	0.809	-0.001	-0.013	-0.120	0.000
27	A	43	ALA	0	-0.072	-0.035	7.080	-0.261	-0.261	0.000	0.000	0.000	0.000
28	A	44	ALA	0	-0.045	-0.021	9.887	-0.097	-0.097	0.000	0.000	0.000	0.000
29	A	45	GLY	0	-0.026	0.006	6.867	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	46	ASP	-1	-0.790	-0.889	7.933	0.060	0.060	0.000	0.000	0.000	0.000
31	A	47	PHE	0	0.020	-0.003	3.751	-0.177	-0.011	0.001	-0.027	-0.140	0.000
32	A	48	ALA	0	0.006	0.009	9.861	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	49	ILE	0	-0.021	-0.020	12.439	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	50	ALA	0	0.019	0.015	11.453	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	51	PRO	0	0.014	0.015	13.599	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	52	LEU	0	-0.026	-0.004	16.725	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	53	ILE	0	-0.039	-0.001	13.968	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	54	ARG	1	0.861	0.914	18.225	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	55	TYR	0	0.001	-0.022	19.061	0.010	0.010	0.000	0.000	0.000	0.000
40	A	56	SER	0	0.025	0.004	23.561	0.000	0.000	0.000	0.000	0.000	0.000
41	A	57	ASP	-1	-0.885	-0.946	26.101	0.080	0.080	0.000	0.000	0.000	0.000
42	A	58	GLY	0	-0.019	-0.001	27.790	0.005	0.005	0.000	0.000	0.000	0.000
43	A	59	PHE	0	0.028	0.007	21.269	0.002	0.002	0.000	0.000	0.000	0.000
44	A	60	PHE	0	0.021	-0.008	21.642	0.002	0.002	0.000	0.000	0.000	0.000
45	A	61	LYS	1	0.957	0.971	24.884	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	62	SER	0	0.036	0.025	28.419	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	63	MET	0	0.013	0.006	22.915	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	64	LEU	0	-0.065	-0.036	24.575	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	65	ALA	0	-0.002	0.010	27.063	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	66	LYS	1	0.827	0.912	29.193	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	67	LEU	0	-0.018	-0.015	23.999	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	68	LYS	1	0.865	0.937	27.369	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	69	GLU	-1	-0.961	-0.982	29.866	0.055	0.055	0.000	0.000	0.000	0.000
54	A	70	GLY	0	-0.028	0.020	31.261	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	71	CYS	0	-0.081	-0.033	30.081	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	72	THR	0	-0.027	-0.016	31.543	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	73	ILE	0	0.009	-0.018	25.103	0.002	0.002	0.000	0.000	0.000	0.000
58	A	74	ILE	0	0.019	0.012	28.590	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	75	CYS	0	-0.040	-0.007	25.774	0.005	0.005	0.000	0.000	0.000	0.000
60	A	76	ASP	-1	-0.702	-0.855	25.539	0.013	0.013	0.000	0.000	0.000	0.000
61	A	77	SER	0	-0.044	-0.032	24.646	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	78	GLU	-1	-0.731	-0.885	25.735	0.004	0.004	0.000	0.000	0.000	0.000
63	A	79	MET	0	-0.028	-0.012	20.238	0.002	0.002	0.000	0.000	0.000	0.000
64	A	80	VAL	0	-0.017	0.006	20.899	0.000	0.000	0.000	0.000	0.000	0.000
65	A	81	ARG	1	0.880	0.933	21.847	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	82	ALA	0	-0.035	-0.016	22.310	0.003	0.003	0.000	0.000	0.000	0.000
67	A	83	GLY	0	0.010	0.016	18.742	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	84	ILE	0	-0.036	-0.012	18.249	0.013	0.013	0.000	0.000	0.000	0.000
69	A	85	TYR	0	0.040	0.007	13.789	0.012	0.012	0.000	0.000	0.000	0.000
70	A	86	SER	0	-0.022	-0.014	19.130	0.002	0.002	0.000	0.000	0.000	0.000
71	A	87	ARG	1	0.939	0.958	20.466	-0.089	-0.089	0.000	0.000	0.000	0.000
72	A	88	PRO	0	-0.029	-0.014	21.822	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	89	VAL	0	0.022	0.013	21.817	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	90	LEU	0	0.030	0.012	23.865	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	91	GLU	-1	-0.816	-0.884	26.428	0.066	0.066	0.000	0.000	0.000	0.000
76	A	92	ARG	1	0.849	0.916	27.009	-0.081	-0.081	0.000	0.000	0.000	0.000
77	A	93	ASN	0	-0.034	-0.004	27.439	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	94	ARG	1	0.881	0.955	29.042	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	95	VAL	0	0.027	0.027	25.165	0.002	0.002	0.000	0.000	0.000	0.000
80	A	96	VAL	0	-0.004	-0.001	28.357	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	97	CYS	0	-0.041	-0.019	28.617	0.001	0.001	0.000	0.000	0.000	0.000
82	A	98	TYR	0	0.037	0.002	30.678	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	99	LEU	0	-0.034	0.004	29.690	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	100	ASN	0	-0.069	-0.058	31.087	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	101	ASP	-1	-0.781	-0.849	35.079	0.006	0.006	0.000	0.000	0.000	0.000
86	A	102	VAL	0	0.020	-0.011	37.799	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	103	ARG	1	0.813	0.868	39.557	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	104	SER	0	-0.017	-0.023	36.749	0.001	0.001	0.000	0.000	0.000	0.000
89	A	105	LYS	1	0.895	0.935	39.420	0.005	0.005	0.000	0.000	0.000	0.000
90	A	106	GLU	-1	-0.896	-0.941	40.743	0.001	0.001	0.000	0.000	0.000	0.000
91	A	107	MET	0	0.011	0.019	41.438	0.000	0.000	0.000	0.000	0.000	0.000
92	A	108	ALA	0	-0.036	-0.028	39.171	0.000	0.000	0.000	0.000	0.000	0.000
93	A	109	ASP	-1	-0.896	-0.960	41.143	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	110	VAL	0	-0.042	-0.014	44.100	0.000	0.000	0.000	0.000	0.000	0.000
95	A	111	ASN	0	-0.070	-0.047	43.147	0.001	0.001	0.000	0.000	0.000	0.000
96	A	112	GLY	0	0.017	0.036	43.295	0.000	0.000	0.000	0.000	0.000	0.000
97	A	113	ILE	0	-0.038	-0.006	38.701	0.001	0.001	0.000	0.000	0.000	0.000
98	A	114	THR	0	0.010	-0.006	33.526	0.000	0.000	0.000	0.000	0.000	0.000
99	A	115	ARG	1	1.009	1.013	34.637	0.006	0.006	0.000	0.000	0.000	0.000
100	A	116	SER	0	0.022	-0.005	30.732	0.001	0.001	0.000	0.000	0.000	0.000
101	A	117	ALA	0	-0.013	0.004	32.784	0.003	0.003	0.000	0.000	0.000	0.000
102	A	118	ALA	0	0.027	0.016	34.836	0.002	0.002	0.000	0.000	0.000	0.000
103	A	119	GLY	0	0.034	0.019	34.301	0.001	0.001	0.000	0.000	0.000	0.000
104	A	120	ILE	0	-0.041	-0.019	29.879	0.002	0.002	0.000	0.000	0.000	0.000
105	A	121	ARG	1	0.856	0.895	33.997	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	122	ILE	0	0.023	0.008	37.667	0.001	0.001	0.000	0.000	0.000	0.000
107	A	123	ALA	0	0.015	0.011	33.956	0.001	0.001	0.000	0.000	0.000	0.000
108	A	124	MET	0	-0.045	-0.028	34.448	0.001	0.001	0.000	0.000	0.000	0.000
109	A	125	GLN	0	-0.044	-0.012	36.733	0.000	0.000	0.000	0.000	0.000	0.000
110	A	126	ASP	-1	-0.829	-0.879	38.383	0.014	0.014	0.000	0.000	0.000	0.000
111	A	127	HIS	0	-0.062	-0.019	35.593	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	128	ARG	1	0.871	0.919	36.552	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	129	ASN	0	0.035	0.012	34.836	0.003	0.003	0.000	0.000	0.000	0.000
114	A	130	SER	0	0.003	-0.004	32.097	0.001	0.001	0.000	0.000	0.000	0.000
115	A	131	VAL	0	0.081	0.040	26.154	0.003	0.003	0.000	0.000	0.000	0.000
116	A	132	ILE	0	0.013	0.009	28.485	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	133	VAL	0	-0.004	-0.005	22.353	0.007	0.007	0.000	0.000	0.000	0.000
118	A	134	ILE	0	-0.031	-0.024	24.554	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	135	GLY	0	0.016	-0.007	21.586	0.007	0.007	0.000	0.000	0.000	0.000
120	A	136	ASN	0	-0.057	-0.042	21.834	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	137	ALA	0	0.041	0.024	24.454	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	138	PRO	0	0.049	0.016	27.488	0.004	0.004	0.000	0.000	0.000	0.000
123	A	139	THR	0	-0.003	-0.017	29.172	0.002	0.002	0.000	0.000	0.000	0.000
124	A	140	ALA	0	0.002	0.009	29.236	0.000	0.000	0.000	0.000	0.000	0.000
125	A	141	LEU	0	0.009	0.012	26.727	0.002	0.002	0.000	0.000	0.000	0.000
126	A	142	LEU	0	-0.008	-0.013	29.912	0.001	0.001	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.725	-0.800	33.268	0.016	0.016	0.000	0.000	0.000	0.000
128	A	144	ALA	0	0.008	-0.001	31.381	0.000	0.000	0.000	0.000	0.000	0.000
129	A	145	MET	0	-0.024	0.003	31.716	0.001	0.001	0.000	0.000	0.000	0.000
130	A	146	ARG	1	0.823	0.890	34.237	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	147	MET	0	-0.010	-0.006	36.523	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	148	ILE	0	-0.022	0.000	32.858	0.000	0.000	0.000	0.000	0.000	0.000
133	A	149	GLU	-1	-0.917	-0.975	36.617	0.029	0.029	0.000	0.000	0.000	0.000
134	A	150	GLU	-1	-0.930	-0.949	39.260	0.015	0.015	0.000	0.000	0.000	0.000
135	A	151	ASN	0	-0.111	-0.067	40.863	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	152	GLY	0	0.019	0.024	40.666	0.000	0.000	0.000	0.000	0.000	0.000
137	A	153	TRP	0	-0.064	-0.042	37.622	0.001	0.001	0.000	0.000	0.000	0.000
138	A	154	TYR	0	0.070	0.014	35.459	0.001	0.001	0.000	0.000	0.000	0.000
139	A	155	ASP	-1	-0.790	-0.846	34.686	0.042	0.042	0.000	0.000	0.000	0.000
140	A	156	ILE	0	-0.075	-0.043	31.604	0.004	0.004	0.000	0.000	0.000	0.000
141	A	157	PRO	0	-0.014	0.022	27.385	0.000	0.000	0.000	0.000	0.000	0.000
142	A	158	ILE	0	0.006	-0.027	26.696	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	159	VAL	0	-0.029	-0.006	20.903	0.006	0.006	0.000	0.000	0.000	0.000
144	A	160	GLY	0	0.067	0.019	23.720	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	161	ILE	0	-0.048	0.011	18.269	0.003	0.003	0.000	0.000	0.000	0.000
146	A	162	PRO	0	-0.002	0.014	21.458	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	163	VAL	0	0.023	0.016	20.147	0.004	0.004	0.000	0.000	0.000	0.000
148	A	164	GLY	0	-0.022	-0.014	22.827	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	165	PHE	0	0.006	-0.011	24.245	0.001	0.001	0.000	0.000	0.000	0.000
150	A	166	ILE	0	0.027	0.023	27.172	0.004	0.004	0.000	0.000	0.000	0.000
151	A	167	ASN	0	0.024	-0.001	29.066	0.004	0.004	0.000	0.000	0.000	0.000
152	A	168	ALA	0	0.036	0.016	25.260	0.003	0.003	0.000	0.000	0.000	0.000
153	A	169	SER	0	0.003	0.003	26.221	0.006	0.006	0.000	0.000	0.000	0.000
154	A	170	LYS	1	1.001	1.000	27.295	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	171	ALA	0	-0.015	-0.001	29.043	0.002	0.002	0.000	0.000	0.000	0.000
156	A	172	LYS	1	0.820	0.907	21.950	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	173	GLU	-1	-0.961	-0.958	27.314	0.025	0.025	0.000	0.000	0.000	0.000
158	A	174	GLY	0	0.028	0.007	29.227	0.001	0.001	0.000	0.000	0.000	0.000
159	A	175	LEU	0	0.006	-0.027	26.477	0.001	0.001	0.000	0.000	0.000	0.000
160	A	176	VAL	0	-0.048	-0.011	25.829	0.002	0.002	0.000	0.000	0.000	0.000
161	A	177	SER	0	-0.044	-0.012	28.644	0.001	0.001	0.000	0.000	0.000	0.000
162	A	178	SER	0	-0.057	-0.021	31.503	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	179	HIS	0	0.009	0.004	32.985	0.004	0.004	0.000	0.000	0.000	0.000
164	A	180	ILE	0	-0.025	-0.011	30.910	0.000	0.000	0.000	0.000	0.000	0.000
165	A	181	GLU	-1	-0.825	-0.875	28.841	0.069	0.069	0.000	0.000	0.000	0.000
166	A	182	TYR	0	0.007	-0.020	24.603	0.000	0.000	0.000	0.000	0.000	0.000
167	A	183	ILE	0	0.014	0.004	18.379	0.008	0.008	0.000	0.000	0.000	0.000
168	A	184	SER	0	-0.050	-0.057	21.665	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	185	VAL	0	-0.010	-0.007	17.182	0.015	0.015	0.000	0.000	0.000	0.000
170	A	186	GLU	-1	-0.818	-0.902	19.991	0.036	0.036	0.000	0.000	0.000	0.000
171	A	187	GLY	0	0.017	0.016	20.905	0.002	0.002	0.000	0.000	0.000	0.000
172	A	188	HIS	0	0.029	-0.001	22.125	0.003	0.003	0.000	0.000	0.000	0.000
173	A	189	ARG	1	0.829	0.888	13.658	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	190	GLY	0	0.060	0.010	18.265	0.008	0.008	0.000	0.000	0.000	0.000
175	A	191	GLY	0	0.029	0.012	17.650	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	192	SER	0	0.036	-0.008	18.343	0.015	0.015	0.000	0.000	0.000	0.000
177	A	193	PRO	0	0.011	0.019	13.613	0.012	0.012	0.000	0.000	0.000	0.000
178	A	194	ILE	0	0.030	0.026	13.590	0.020	0.020	0.000	0.000	0.000	0.000
179	A	195	ALA	0	0.056	0.033	15.208	0.019	0.019	0.000	0.000	0.000	0.000
180	A	196	ALA	0	0.029	0.007	17.126	0.008	0.008	0.000	0.000	0.000	0.000
181	A	197	SER	0	-0.109	-0.052	13.005	0.023	0.023	0.000	0.000	0.000	0.000
182	A	198	ILE	0	0.059	0.024	15.084	0.024	0.024	0.000	0.000	0.000	0.000
183	A	199	VAL	0	0.038	0.024	17.253	0.005	0.005	0.000	0.000	0.000	0.000
184	A	200	ASN	0	-0.018	-0.027	16.255	0.002	0.002	0.000	0.000	0.000	0.000
185	A	201	GLY	0	-0.040	-0.016	16.149	0.011	0.011	0.000	0.000	0.000	0.000
186	A	202	PHE	0	0.055	0.010	16.851	0.015	0.015	0.000	0.000	0.000	0.000
187	A	203	GLY	0	-0.029	-0.002	19.970	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	204	ARG	1	0.892	0.954	13.296	-0.353	-0.353	0.000	0.000	0.000	0.000
189	A	205	PHE	0	-0.002	-0.008	18.237	0.003	0.003	0.000	0.000	0.000	0.000
190	A	206	LEU	0	-0.009	0.008	23.044	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:SER)