FMO DATABASE

FMODB ID: 8976Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2037758.948767
FMO2-HF: Nuclear repulsion	1964404.283694
FMO2-HF: Total energy	-73354.665073
FMO2-MP2: Total energy	-73564.179465

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.
-3.254	0.473	0.114	-1.436	-2.404	0.001

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 : 0.019 / 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	0.039	0.021	3.347	-2.507	-0.633	0.006	-0.870	-1.009	0.001
4	A	20	ALA	0	0.001	0.014	3.030	-0.411	0.364	0.095	-0.255	-0.615	-0.001
5	A	21	ILE	0	-0.001	0.005	3.689	-0.038	0.690	0.014	-0.252	-0.490	0.001
6	A	22	ASP	-1	-0.856	-0.927	6.186	0.228	0.228	0.000	0.000	0.000	0.000
7	A	23	SER	0	-0.075	-0.047	7.639	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	24	MET	0	-0.029	-0.007	8.598	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	25	ILE	0	-0.038	-0.015	10.420	0.036	0.036	0.000	0.000	0.000	0.000
10	A	26	ASP	-1	-0.829	-0.911	12.885	0.065	0.065	0.000	0.000	0.000	0.000
11	A	27	PRO	0	0.007	-0.007	16.264	0.017	0.017	0.000	0.000	0.000	0.000
12	A	28	ASP	-1	-0.864	-0.921	17.509	0.082	0.082	0.000	0.000	0.000	0.000
13	A	29	ILE	0	-0.084	-0.019	16.619	0.005	0.005	0.000	0.000	0.000	0.000
14	A	30	SER	0	0.019	0.009	17.135	0.030	0.030	0.000	0.000	0.000	0.000
15	A	31	GLY	0	0.012	0.005	19.333	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	32	PRO	0	-0.029	-0.035	18.684	0.020	0.020	0.000	0.000	0.000	0.000
17	A	33	MET	0	0.027	0.022	18.067	0.016	0.016	0.000	0.000	0.000	0.000
18	A	34	ARG	1	0.812	0.896	12.242	-0.184	-0.184	0.000	0.000	0.000	0.000
19	A	35	HIS	0	-0.072	-0.036	12.760	0.064	0.064	0.000	0.000	0.000	0.000
20	A	36	ILE	0	-0.031	-0.015	13.237	0.023	0.023	0.000	0.000	0.000	0.000
21	A	37	VAL	0	0.047	0.027	12.644	0.004	0.004	0.000	0.000	0.000	0.000
22	A	38	VAL	0	0.026	0.013	8.648	0.033	0.033	0.000	0.000	0.000	0.000
23	A	39	LYS	1	0.838	0.925	8.670	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	40	ALA	0	0.034	0.022	10.201	-0.049	-0.049	0.000	0.000	0.000	0.000
25	A	41	ILE	0	0.021	0.008	7.104	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	42	HIS	0	-0.011	-0.013	3.921	0.403	0.568	-0.001	-0.030	-0.134	0.000
27	A	43	ALA	0	-0.060	-0.035	6.637	-0.310	-0.310	0.000	0.000	0.000	0.000
28	A	44	ALA	0	-0.031	-0.011	9.669	-0.069	-0.069	0.000	0.000	0.000	0.000
29	A	45	GLY	0	-0.036	-0.003	6.564	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	46	ASP	-1	-0.789	-0.881	7.588	0.206	0.206	0.000	0.000	0.000	0.000
31	A	47	PHE	0	0.036	0.004	3.848	-0.245	-0.060	0.000	-0.029	-0.156	0.000
32	A	48	ALA	0	-0.001	0.006	9.513	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	49	ILE	0	-0.012	-0.012	12.037	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	50	ALA	0	0.015	0.015	11.457	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	51	PRO	0	0.008	0.009	13.506	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	52	LEU	0	-0.026	-0.009	16.563	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	53	ILE	0	-0.018	0.001	13.692	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	54	ARG	1	0.785	0.875	18.026	-0.075	-0.075	0.000	0.000	0.000	0.000
39	A	55	TYR	0	0.017	-0.015	18.841	0.008	0.008	0.000	0.000	0.000	0.000
40	A	56	SER	0	0.043	0.011	23.268	0.000	0.000	0.000	0.000	0.000	0.000
41	A	57	ASP	-1	-0.896	-0.953	25.958	0.066	0.066	0.000	0.000	0.000	0.000
42	A	58	GLY	0	-0.006	0.009	27.515	0.004	0.004	0.000	0.000	0.000	0.000
43	A	59	PHE	0	0.018	0.005	21.128	0.003	0.003	0.000	0.000	0.000	0.000
44	A	60	PHE	0	0.017	-0.012	21.613	0.001	0.001	0.000	0.000	0.000	0.000
45	A	61	LYS	1	0.968	0.978	24.806	-0.056	-0.056	0.000	0.000	0.000	0.000
46	A	62	SER	0	0.025	0.017	28.411	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	63	MET	0	0.016	0.008	22.562	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	64	LEU	0	-0.062	-0.033	24.433	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	65	ALA	0	-0.009	0.005	26.935	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	66	LYS	1	0.836	0.915	28.987	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	67	LEU	0	-0.024	-0.016	23.805	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	68	LYS	1	0.838	0.928	26.952	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	69	GLU	-1	-0.940	-0.972	29.889	0.044	0.044	0.000	0.000	0.000	0.000
54	A	70	GLY	0	-0.011	0.018	31.339	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	71	CYS	0	-0.095	-0.040	29.495	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	72	THR	0	-0.028	-0.024	30.928	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	73	ILE	0	0.013	-0.006	24.554	0.001	0.001	0.000	0.000	0.000	0.000
58	A	74	ILE	0	0.030	0.018	27.945	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	75	CYS	0	-0.040	-0.005	25.270	0.003	0.003	0.000	0.000	0.000	0.000
60	A	76	ASP	-1	-0.711	-0.856	24.909	0.001	0.001	0.000	0.000	0.000	0.000
61	A	77	SER	0	-0.055	-0.058	24.357	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	78	GLU	-1	-0.736	-0.877	25.383	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	79	MET	0	-0.025	-0.007	20.122	0.000	0.000	0.000	0.000	0.000	0.000
64	A	80	VAL	0	-0.013	0.004	20.631	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	81	ARG	1	0.853	0.914	21.301	0.003	0.003	0.000	0.000	0.000	0.000
66	A	82	ALA	0	-0.004	-0.008	22.123	0.004	0.004	0.000	0.000	0.000	0.000
67	A	83	GLY	0	0.015	0.023	18.270	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	84	ILE	0	-0.049	-0.021	17.820	0.009	0.009	0.000	0.000	0.000	0.000
69	A	85	TYR	0	0.066	0.022	13.384	0.015	0.015	0.000	0.000	0.000	0.000
70	A	86	SER	0	-0.030	-0.012	18.573	0.005	0.005	0.000	0.000	0.000	0.000
71	A	87	ARG	1	0.937	0.958	20.106	-0.073	-0.073	0.000	0.000	0.000	0.000
72	A	88	PRO	0	-0.033	-0.022	21.392	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	89	VAL	0	0.037	0.015	21.443	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	90	LEU	0	0.013	0.005	23.271	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	91	GLU	-1	-0.785	-0.862	26.217	0.057	0.057	0.000	0.000	0.000	0.000
76	A	92	ARG	1	0.831	0.918	26.265	-0.066	-0.066	0.000	0.000	0.000	0.000
77	A	93	ASN	0	-0.029	-0.005	27.014	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	94	ARG	1	0.861	0.928	28.762	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	95	VAL	0	0.024	0.024	24.564	0.001	0.001	0.000	0.000	0.000	0.000
80	A	96	VAL	0	0.003	0.012	27.761	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	97	CYS	0	-0.051	-0.018	28.255	0.000	0.000	0.000	0.000	0.000	0.000
82	A	98	TYR	0	0.057	0.008	30.296	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	99	LEU	0	-0.044	-0.014	29.145	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	100	ASN	0	-0.059	-0.050	30.649	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	101	ASP	-1	-0.808	-0.871	34.636	0.001	0.001	0.000	0.000	0.000	0.000
86	A	102	VAL	0	0.030	0.002	37.599	0.000	0.000	0.000	0.000	0.000	0.000
87	A	103	ARG	1	0.841	0.883	38.984	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	104	SER	0	0.006	-0.019	36.321	0.001	0.001	0.000	0.000	0.000	0.000
89	A	105	LYS	1	0.878	0.940	38.914	0.007	0.007	0.000	0.000	0.000	0.000
90	A	106	GLU	-1	-0.917	-0.957	40.469	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	107	MET	0	0.004	0.018	40.828	0.000	0.000	0.000	0.000	0.000	0.000
92	A	108	ALA	0	-0.021	-0.023	38.466	0.000	0.000	0.000	0.000	0.000	0.000
93	A	109	ASP	-1	-0.825	-0.915	40.434	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	110	VAL	0	-0.029	-0.008	43.214	0.000	0.000	0.000	0.000	0.000	0.000
95	A	111	ASN	0	-0.050	-0.030	42.265	0.001	0.001	0.000	0.000	0.000	0.000
96	A	112	GLY	0	0.013	0.030	42.804	0.000	0.000	0.000	0.000	0.000	0.000
97	A	113	ILE	0	-0.041	-0.009	37.975	0.000	0.000	0.000	0.000	0.000	0.000
98	A	114	THR	0	0.015	-0.005	32.823	0.000	0.000	0.000	0.000	0.000	0.000
99	A	115	ARG	1	0.887	0.932	34.077	0.009	0.009	0.000	0.000	0.000	0.000
100	A	116	SER	0	0.037	0.008	30.042	0.000	0.000	0.000	0.000	0.000	0.000
101	A	117	ALA	0	-0.016	0.011	32.248	0.002	0.002	0.000	0.000	0.000	0.000
102	A	118	ALA	0	0.039	0.023	34.450	0.002	0.002	0.000	0.000	0.000	0.000
103	A	119	GLY	0	0.024	0.017	33.678	0.001	0.001	0.000	0.000	0.000	0.000
104	A	120	ILE	0	-0.040	-0.023	29.405	0.001	0.001	0.000	0.000	0.000	0.000
105	A	121	ARG	1	0.824	0.881	33.518	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	122	ILE	0	0.026	0.004	37.180	0.001	0.001	0.000	0.000	0.000	0.000
107	A	123	ALA	0	0.010	0.008	33.288	0.001	0.001	0.000	0.000	0.000	0.000
108	A	124	MET	0	-0.051	-0.035	33.961	0.001	0.001	0.000	0.000	0.000	0.000
109	A	125	GLN	0	-0.038	-0.012	36.210	0.000	0.000	0.000	0.000	0.000	0.000
110	A	126	ASP	-1	-0.811	-0.868	37.692	0.009	0.009	0.000	0.000	0.000	0.000
111	A	127	HIS	0	-0.041	-0.005	35.010	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	128	ARG	1	0.880	0.924	35.767	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	129	ASN	0	0.020	0.019	34.570	0.002	0.002	0.000	0.000	0.000	0.000
114	A	130	SER	0	-0.007	-0.016	31.793	0.001	0.001	0.000	0.000	0.000	0.000
115	A	131	VAL	0	0.050	0.022	25.968	0.002	0.002	0.000	0.000	0.000	0.000
116	A	132	ILE	0	0.005	0.007	27.934	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	133	VAL	0	-0.012	-0.008	21.948	0.006	0.006	0.000	0.000	0.000	0.000
118	A	134	ILE	0	-0.008	-0.006	24.085	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	135	GLY	0	0.033	0.004	20.963	0.007	0.007	0.000	0.000	0.000	0.000
120	A	136	ASN	0	-0.055	-0.030	21.077	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	137	ALA	0	0.037	0.025	23.774	0.001	0.001	0.000	0.000	0.000	0.000
122	A	138	PRO	0	0.026	0.001	26.687	0.003	0.003	0.000	0.000	0.000	0.000
123	A	139	THR	0	-0.015	-0.021	28.498	0.002	0.002	0.000	0.000	0.000	0.000
124	A	140	ALA	0	0.002	0.011	28.731	0.001	0.001	0.000	0.000	0.000	0.000
125	A	141	LEU	0	0.015	0.014	26.148	0.002	0.002	0.000	0.000	0.000	0.000
126	A	142	LEU	0	0.013	0.004	29.435	0.001	0.001	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.724	-0.798	32.825	0.010	0.010	0.000	0.000	0.000	0.000
128	A	144	ALA	0	0.011	0.000	30.792	0.001	0.001	0.000	0.000	0.000	0.000
129	A	145	MET	0	-0.036	-0.007	31.171	0.001	0.001	0.000	0.000	0.000	0.000
130	A	146	ARG	1	0.813	0.869	33.664	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	147	MET	0	-0.022	-0.015	35.874	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	148	ILE	0	-0.026	0.007	32.288	0.000	0.000	0.000	0.000	0.000	0.000
133	A	149	GLU	-1	-0.830	-0.914	36.138	0.023	0.023	0.000	0.000	0.000	0.000
134	A	150	GLU	-1	-0.917	-0.944	38.723	0.011	0.011	0.000	0.000	0.000	0.000
135	A	151	ASN	0	-0.101	-0.056	40.242	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	152	GLY	0	0.023	0.021	40.523	0.000	0.000	0.000	0.000	0.000	0.000
137	A	153	TRP	0	-0.048	-0.024	37.277	0.001	0.001	0.000	0.000	0.000	0.000
138	A	154	TYR	0	-0.007	-0.054	34.950	0.001	0.001	0.000	0.000	0.000	0.000
139	A	155	ASP	-1	-0.809	-0.858	34.195	0.033	0.033	0.000	0.000	0.000	0.000
140	A	156	ILE	0	-0.063	-0.025	31.126	0.003	0.003	0.000	0.000	0.000	0.000
141	A	157	PRO	0	-0.005	0.010	26.985	0.000	0.000	0.000	0.000	0.000	0.000
142	A	158	ILE	0	0.006	-0.020	26.064	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	159	VAL	0	-0.033	-0.013	20.376	0.006	0.006	0.000	0.000	0.000	0.000
144	A	160	GLY	0	0.069	0.033	23.141	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	161	ILE	0	-0.025	0.000	17.588	0.003	0.003	0.000	0.000	0.000	0.000
146	A	162	PRO	0	-0.009	-0.004	20.609	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	163	VAL	0	0.015	0.004	20.040	0.004	0.004	0.000	0.000	0.000	0.000
148	A	164	GLY	0	-0.012	-0.008	22.566	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	165	PHE	0	0.023	-0.002	24.138	0.001	0.001	0.000	0.000	0.000	0.000
150	A	166	ILE	0	0.039	0.024	26.662	0.004	0.004	0.000	0.000	0.000	0.000
151	A	167	ASN	0	0.038	0.014	28.501	0.003	0.003	0.000	0.000	0.000	0.000
152	A	168	ALA	0	0.024	0.007	24.513	0.002	0.002	0.000	0.000	0.000	0.000
153	A	169	SER	0	-0.008	-0.001	25.767	0.005	0.005	0.000	0.000	0.000	0.000
154	A	170	LYS	1	1.000	0.997	26.699	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	171	ALA	0	-0.023	-0.007	28.191	0.001	0.001	0.000	0.000	0.000	0.000
156	A	172	LYS	1	0.819	0.921	21.239	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	173	GLU	-1	-0.937	-0.956	26.689	0.021	0.021	0.000	0.000	0.000	0.000
158	A	174	GLY	0	0.036	0.020	28.745	0.001	0.001	0.000	0.000	0.000	0.000
159	A	175	LEU	0	-0.001	-0.023	26.058	0.001	0.001	0.000	0.000	0.000	0.000
160	A	176	VAL	0	-0.044	-0.010	25.447	0.002	0.002	0.000	0.000	0.000	0.000
161	A	177	SER	0	-0.047	-0.019	28.265	0.001	0.001	0.000	0.000	0.000	0.000
162	A	178	SER	0	-0.054	-0.027	31.164	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	179	HIS	0	0.007	-0.001	32.579	0.004	0.004	0.000	0.000	0.000	0.000
164	A	180	ILE	0	-0.021	-0.003	30.224	0.001	0.001	0.000	0.000	0.000	0.000
165	A	181	GLU	-1	-0.831	-0.885	28.740	0.057	0.057	0.000	0.000	0.000	0.000
166	A	182	TYR	0	0.006	-0.011	24.171	0.001	0.001	0.000	0.000	0.000	0.000
167	A	183	ILE	0	0.011	-0.003	18.022	0.008	0.008	0.000	0.000	0.000	0.000
168	A	184	SER	0	-0.034	-0.037	21.294	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	185	VAL	0	-0.017	-0.016	16.764	0.014	0.014	0.000	0.000	0.000	0.000
170	A	186	GLU	-1	-0.799	-0.882	19.778	0.035	0.035	0.000	0.000	0.000	0.000
171	A	187	GLY	0	0.009	0.014	20.758	0.002	0.002	0.000	0.000	0.000	0.000
172	A	188	HIS	0	0.022	-0.011	21.729	0.003	0.003	0.000	0.000	0.000	0.000
173	A	189	ARG	1	0.831	0.902	13.005	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	190	GLY	0	0.051	0.013	17.873	0.010	0.010	0.000	0.000	0.000	0.000
175	A	191	GLY	0	0.016	0.006	17.183	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	192	SER	0	0.009	-0.004	17.493	0.008	0.008	0.000	0.000	0.000	0.000
177	A	193	PRO	0	0.009	0.010	13.247	0.011	0.011	0.000	0.000	0.000	0.000
178	A	194	ILE	0	0.016	0.032	13.020	0.014	0.014	0.000	0.000	0.000	0.000
179	A	195	ALA	0	0.060	0.031	14.710	0.019	0.019	0.000	0.000	0.000	0.000
180	A	196	ALA	0	0.041	0.019	16.818	0.009	0.009	0.000	0.000	0.000	0.000
181	A	197	SER	0	-0.127	-0.069	12.491	0.023	0.023	0.000	0.000	0.000	0.000
182	A	198	ILE	0	0.073	0.029	14.577	0.024	0.024	0.000	0.000	0.000	0.000
183	A	199	VAL	0	0.044	0.029	16.881	0.009	0.009	0.000	0.000	0.000	0.000
184	A	200	ASN	0	-0.021	-0.040	15.946	0.006	0.006	0.000	0.000	0.000	0.000
185	A	201	GLY	0	-0.047	-0.018	16.055	0.014	0.014	0.000	0.000	0.000	0.000
186	A	202	PHE	0	0.052	0.010	16.681	0.014	0.014	0.000	0.000	0.000	0.000
187	A	203	GLY	0	0.007	0.008	20.073	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	204	ARG	1	0.894	0.957	12.836	-0.311	-0.311	0.000	0.000	0.000	0.000
189	A	205	PHE	0	0.020	0.006	17.985	0.005	0.005	0.000	0.000	0.000	0.000
190	A	206	LEU	0	-0.021	0.010	22.734	-0.012	-0.012	0.000	0.000	0.000	0.000

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