FMO DATABASE

FMODB ID: 1NY3Z

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	OptH
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2036771.053372
FMO2-HF: Nuclear repulsion	1963417.312812
FMO2-HF: Total energy	-73353.74056
FMO2-MP2: Total energy	-73563.343518

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.
-5.179	-0.499	0.235	-1.849	-3.064	0.003

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 : 0.020 / q_NPA : 0.002

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	0.020	0.015	2.949	-4.106	-1.275	0.116	-1.314	-1.633	0.004
4	A	20	ALA	0	0.012	0.008	2.947	-1.009	0.003	0.116	-0.318	-0.810	-0.001
5	A	21	ILE	0	-0.010	0.004	3.963	0.076	0.637	0.003	-0.182	-0.382	0.000
6	A	22	ASP	-1	-0.866	-0.933	6.186	0.394	0.394	0.000	0.000	0.000	0.000
7	A	23	SER	0	-0.051	-0.022	7.631	-0.083	-0.083	0.000	0.000	0.000	0.000
8	A	24	MET	0	-0.032	-0.018	8.303	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	25	ILE	0	-0.055	-0.022	10.372	0.025	0.025	0.000	0.000	0.000	0.000
10	A	26	ASP	-1	-0.809	-0.890	12.822	0.109	0.109	0.000	0.000	0.000	0.000
11	A	27	PRO	0	-0.006	-0.024	15.341	0.024	0.024	0.000	0.000	0.000	0.000
12	A	28	ASP	-1	-0.884	-0.936	16.994	0.117	0.117	0.000	0.000	0.000	0.000
13	A	29	ILE	0	-0.088	-0.023	16.469	0.004	0.004	0.000	0.000	0.000	0.000
14	A	30	SER	0	0.030	0.015	17.387	0.040	0.040	0.000	0.000	0.000	0.000
15	A	31	GLY	0	0.011	0.006	19.600	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	32	PRO	0	-0.018	-0.037	18.672	0.029	0.029	0.000	0.000	0.000	0.000
17	A	33	MET	0	0.037	0.026	17.793	0.026	0.026	0.000	0.000	0.000	0.000
18	A	34	ARG	1	0.833	0.921	12.388	-0.291	-0.291	0.000	0.000	0.000	0.000
19	A	35	HIS	0	-0.056	-0.030	12.887	0.093	0.093	0.000	0.000	0.000	0.000
20	A	36	ILE	0	-0.034	-0.014	13.116	0.042	0.042	0.000	0.000	0.000	0.000
21	A	37	VAL	0	0.053	0.022	12.760	0.015	0.015	0.000	0.000	0.000	0.000
22	A	38	VAL	0	0.055	0.028	8.815	0.035	0.035	0.000	0.000	0.000	0.000
23	A	39	LYS	1	0.860	0.941	8.852	-0.114	-0.114	0.000	0.000	0.000	0.000
24	A	40	ALA	0	0.013	0.021	10.452	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	41	ILE	0	0.021	0.004	7.515	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	42	HIS	0	-0.024	-0.021	4.190	0.531	0.650	-0.001	-0.009	-0.108	0.000
27	A	43	ALA	0	-0.068	-0.029	7.054	-0.263	-0.263	0.000	0.000	0.000	0.000
28	A	44	ALA	0	-0.045	-0.025	9.870	-0.101	-0.101	0.000	0.000	0.000	0.000
29	A	45	GLY	0	-0.026	0.007	6.972	-0.087	-0.087	0.000	0.000	0.000	0.000
30	A	46	ASP	-1	-0.812	-0.921	8.043	0.066	0.066	0.000	0.000	0.000	0.000
31	A	47	PHE	0	0.014	-0.006	3.753	-0.156	0.001	0.001	-0.026	-0.131	0.000
32	A	48	ALA	0	0.024	0.022	9.842	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	49	ILE	0	-0.010	-0.011	12.438	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	50	ALA	0	0.012	0.015	11.489	0.001	0.001	0.000	0.000	0.000	0.000
35	A	51	PRO	0	-0.004	0.005	13.588	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	52	LEU	0	-0.019	-0.008	16.733	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	53	ILE	0	-0.054	-0.010	14.007	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	54	ARG	1	0.895	0.953	18.232	-0.089	-0.089	0.000	0.000	0.000	0.000
39	A	55	TYR	0	0.008	-0.014	19.101	0.004	0.004	0.000	0.000	0.000	0.000
40	A	56	SER	0	0.023	0.003	23.527	0.000	0.000	0.000	0.000	0.000	0.000
41	A	57	ASP	-1	-0.871	-0.940	26.044	0.092	0.092	0.000	0.000	0.000	0.000
42	A	58	GLY	0	-0.030	-0.007	27.717	0.005	0.005	0.000	0.000	0.000	0.000
43	A	59	PHE	0	0.038	0.011	21.341	0.002	0.002	0.000	0.000	0.000	0.000
44	A	60	PHE	0	0.018	-0.008	21.712	0.001	0.001	0.000	0.000	0.000	0.000
45	A	61	LYS	1	0.950	0.966	24.789	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	62	SER	0	0.041	0.027	28.316	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	63	MET	0	0.012	0.007	22.834	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	64	LEU	0	-0.049	-0.033	24.639	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	65	ALA	0	-0.003	0.011	26.942	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	66	LYS	1	0.850	0.926	29.166	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	67	LEU	0	-0.031	-0.019	23.893	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	68	LYS	1	0.887	0.936	27.848	-0.102	-0.102	0.000	0.000	0.000	0.000
53	A	69	GLU	-1	-0.958	-0.983	29.710	0.062	0.062	0.000	0.000	0.000	0.000
54	A	70	GLY	0	-0.022	0.026	31.126	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	71	CYS	0	-0.078	-0.038	29.847	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	72	THR	0	-0.045	-0.020	31.422	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	73	ILE	0	0.018	-0.017	24.882	0.002	0.002	0.000	0.000	0.000	0.000
58	A	74	ILE	0	0.010	0.006	28.498	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	75	CYS	0	-0.043	-0.007	25.702	0.005	0.005	0.000	0.000	0.000	0.000
60	A	76	ASP	-1	-0.714	-0.858	25.590	0.022	0.022	0.000	0.000	0.000	0.000
61	A	77	SER	0	-0.045	-0.030	24.282	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	78	GLU	-1	-0.757	-0.915	25.704	0.007	0.007	0.000	0.000	0.000	0.000
63	A	79	MET	0	-0.033	-0.011	19.970	0.001	0.001	0.000	0.000	0.000	0.000
64	A	80	VAL	0	-0.012	0.008	20.871	0.001	0.001	0.000	0.000	0.000	0.000
65	A	81	ARG	1	0.911	0.957	21.784	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	82	ALA	0	-0.043	-0.024	22.231	0.003	0.003	0.000	0.000	0.000	0.000
67	A	83	GLY	0	0.003	0.013	18.667	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	84	ILE	0	-0.036	-0.017	18.153	0.014	0.014	0.000	0.000	0.000	0.000
69	A	85	TYR	0	0.028	0.003	13.740	0.010	0.010	0.000	0.000	0.000	0.000
70	A	86	SER	0	-0.006	-0.008	18.965	0.001	0.001	0.000	0.000	0.000	0.000
71	A	87	ARG	1	0.999	1.009	20.305	-0.094	-0.094	0.000	0.000	0.000	0.000
72	A	88	PRO	0	-0.051	-0.033	21.619	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	89	VAL	0	0.027	0.017	21.703	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	90	LEU	0	0.017	0.004	23.653	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	91	GLU	-1	-0.914	-0.968	26.279	0.060	0.060	0.000	0.000	0.000	0.000
76	A	92	ARG	1	0.878	0.947	27.359	-0.086	-0.086	0.000	0.000	0.000	0.000
77	A	93	ASN	0	-0.046	-0.004	27.126	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	94	ARG	1	0.932	0.982	28.907	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	95	VAL	0	0.023	0.025	25.111	0.002	0.002	0.000	0.000	0.000	0.000
80	A	96	VAL	0	-0.013	-0.007	28.258	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	97	CYS	0	-0.010	0.006	28.588	0.001	0.001	0.000	0.000	0.000	0.000
82	A	98	TYR	0	0.004	-0.007	30.627	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	99	LEU	0	-0.023	0.007	29.896	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	100	ASN	0	-0.051	-0.049	31.276	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	101	ASP	-1	-0.787	-0.848	35.060	0.008	0.008	0.000	0.000	0.000	0.000
86	A	102	VAL	0	0.017	-0.014	37.766	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	103	ARG	1	0.834	0.881	39.587	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	104	SER	0	-0.023	-0.027	36.704	0.001	0.001	0.000	0.000	0.000	0.000
89	A	105	LYS	1	0.915	0.940	39.408	0.004	0.004	0.000	0.000	0.000	0.000
90	A	106	GLU	-1	-0.901	-0.942	40.747	0.003	0.003	0.000	0.000	0.000	0.000
91	A	107	MET	0	0.017	0.020	41.518	0.000	0.000	0.000	0.000	0.000	0.000
92	A	108	ALA	0	-0.025	-0.021	39.165	0.001	0.001	0.000	0.000	0.000	0.000
93	A	109	ASP	-1	-0.909	-0.956	41.160	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	110	VAL	0	-0.058	-0.021	44.127	0.000	0.000	0.000	0.000	0.000	0.000
95	A	111	ASN	0	-0.092	-0.068	43.180	0.001	0.001	0.000	0.000	0.000	0.000
96	A	112	GLY	0	0.018	0.040	43.336	0.000	0.000	0.000	0.000	0.000	0.000
97	A	113	ILE	0	-0.047	-0.009	38.717	0.001	0.001	0.000	0.000	0.000	0.000
98	A	114	THR	0	-0.011	-0.031	34.041	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	115	ARG	1	1.016	1.011	34.708	0.003	0.003	0.000	0.000	0.000	0.000
100	A	116	SER	0	0.021	-0.002	30.611	0.000	0.000	0.000	0.000	0.000	0.000
101	A	117	ALA	0	-0.005	0.007	32.795	0.003	0.003	0.000	0.000	0.000	0.000
102	A	118	ALA	0	0.020	0.012	34.845	0.002	0.002	0.000	0.000	0.000	0.000
103	A	119	GLY	0	0.033	0.016	34.284	0.001	0.001	0.000	0.000	0.000	0.000
104	A	120	ILE	0	-0.036	-0.013	29.959	0.002	0.002	0.000	0.000	0.000	0.000
105	A	121	ARG	1	0.866	0.919	33.972	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	122	ILE	0	0.013	0.004	37.641	0.001	0.001	0.000	0.000	0.000	0.000
107	A	123	ALA	0	0.015	0.011	33.930	0.001	0.001	0.000	0.000	0.000	0.000
108	A	124	MET	0	-0.052	-0.031	34.407	0.002	0.002	0.000	0.000	0.000	0.000
109	A	125	GLN	0	-0.050	-0.010	36.685	0.000	0.000	0.000	0.000	0.000	0.000
110	A	126	ASP	-1	-0.797	-0.882	38.402	0.017	0.017	0.000	0.000	0.000	0.000
111	A	127	HIS	0	-0.060	-0.021	35.499	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	128	ARG	1	0.869	0.926	36.475	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	129	ASN	0	0.037	0.018	34.603	0.004	0.004	0.000	0.000	0.000	0.000
114	A	130	SER	0	-0.009	-0.006	31.956	0.002	0.002	0.000	0.000	0.000	0.000
115	A	131	VAL	0	0.092	0.041	26.116	0.003	0.003	0.000	0.000	0.000	0.000
116	A	132	ILE	0	0.017	0.015	28.286	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	133	VAL	0	-0.002	-0.008	22.313	0.007	0.007	0.000	0.000	0.000	0.000
118	A	134	ILE	0	-0.032	-0.022	24.523	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	135	GLY	0	0.006	-0.017	21.594	0.008	0.008	0.000	0.000	0.000	0.000
120	A	136	ASN	0	-0.058	-0.046	21.862	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	137	ALA	0	0.036	0.023	24.487	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	138	PRO	0	0.041	0.016	27.375	0.004	0.004	0.000	0.000	0.000	0.000
123	A	139	THR	0	0.036	0.024	29.220	0.002	0.002	0.000	0.000	0.000	0.000
124	A	140	ALA	0	0.003	0.012	29.203	0.000	0.000	0.000	0.000	0.000	0.000
125	A	141	LEU	0	0.012	0.013	26.770	0.002	0.002	0.000	0.000	0.000	0.000
126	A	142	LEU	0	-0.010	-0.015	29.924	0.001	0.001	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.704	-0.808	33.290	0.020	0.020	0.000	0.000	0.000	0.000
128	A	144	ALA	0	0.010	-0.003	31.363	0.000	0.000	0.000	0.000	0.000	0.000
129	A	145	MET	0	-0.025	0.003	31.706	0.002	0.002	0.000	0.000	0.000	0.000
130	A	146	ARG	1	0.860	0.918	34.230	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	147	MET	0	-0.021	-0.013	36.566	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	148	ILE	0	-0.016	0.005	32.827	0.000	0.000	0.000	0.000	0.000	0.000
133	A	149	GLU	-1	-0.916	-0.973	36.458	0.033	0.033	0.000	0.000	0.000	0.000
134	A	150	GLU	-1	-0.995	-0.992	39.227	0.020	0.020	0.000	0.000	0.000	0.000
135	A	151	ASN	0	-0.114	-0.068	40.627	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	152	GLY	0	0.003	0.011	40.611	0.000	0.000	0.000	0.000	0.000	0.000
137	A	153	TRP	0	-0.060	-0.037	37.502	0.001	0.001	0.000	0.000	0.000	0.000
138	A	154	TYR	0	0.062	0.016	35.529	0.002	0.002	0.000	0.000	0.000	0.000
139	A	155	ASP	-1	-0.792	-0.868	34.617	0.048	0.048	0.000	0.000	0.000	0.000
140	A	156	ILE	0	-0.081	-0.041	31.573	0.004	0.004	0.000	0.000	0.000	0.000
141	A	157	PRO	0	-0.028	0.016	27.369	0.000	0.000	0.000	0.000	0.000	0.000
142	A	158	ILE	0	0.018	-0.020	26.585	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	159	VAL	0	-0.030	-0.007	20.853	0.007	0.007	0.000	0.000	0.000	0.000
144	A	160	GLY	0	0.061	0.017	23.683	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	161	ILE	0	-0.055	0.008	18.306	0.004	0.004	0.000	0.000	0.000	0.000
146	A	162	PRO	0	-0.012	0.010	21.490	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	163	VAL	0	0.024	0.019	20.454	0.005	0.005	0.000	0.000	0.000	0.000
148	A	164	GLY	0	0.001	-0.004	22.900	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	165	PHE	0	0.012	-0.012	24.316	0.001	0.001	0.000	0.000	0.000	0.000
150	A	166	ILE	0	0.027	0.026	27.288	0.005	0.005	0.000	0.000	0.000	0.000
151	A	167	ASN	0	0.019	-0.013	29.016	0.005	0.005	0.000	0.000	0.000	0.000
152	A	168	ALA	0	0.047	0.022	25.337	0.002	0.002	0.000	0.000	0.000	0.000
153	A	169	SER	0	-0.005	0.004	26.393	0.006	0.006	0.000	0.000	0.000	0.000
154	A	170	LYS	1	0.995	0.999	27.349	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	171	ALA	0	-0.010	0.000	29.090	0.002	0.002	0.000	0.000	0.000	0.000
156	A	172	LYS	1	0.806	0.899	21.831	-0.053	-0.053	0.000	0.000	0.000	0.000
157	A	173	GLU	-1	-0.957	-0.958	27.334	0.033	0.033	0.000	0.000	0.000	0.000
158	A	174	GLY	0	0.023	0.000	29.257	0.001	0.001	0.000	0.000	0.000	0.000
159	A	175	LEU	0	0.020	-0.024	26.329	0.001	0.001	0.000	0.000	0.000	0.000
160	A	176	VAL	0	-0.056	-0.013	25.874	0.002	0.002	0.000	0.000	0.000	0.000
161	A	177	SER	0	-0.040	-0.008	28.645	0.001	0.001	0.000	0.000	0.000	0.000
162	A	178	SER	0	-0.046	-0.014	31.467	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	179	HIS	0	0.007	0.002	32.965	0.004	0.004	0.000	0.000	0.000	0.000
164	A	180	ILE	0	-0.014	-0.007	30.598	0.000	0.000	0.000	0.000	0.000	0.000
165	A	181	GLU	-1	-0.837	-0.882	28.756	0.079	0.079	0.000	0.000	0.000	0.000
166	A	182	TYR	0	0.009	-0.015	24.543	0.001	0.001	0.000	0.000	0.000	0.000
167	A	183	ILE	0	0.016	0.006	18.289	0.009	0.009	0.000	0.000	0.000	0.000
168	A	184	SER	0	-0.048	-0.046	21.643	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	185	VAL	0	-0.002	-0.002	17.049	0.017	0.017	0.000	0.000	0.000	0.000
170	A	186	GLU	-1	-0.862	-0.935	20.011	0.048	0.048	0.000	0.000	0.000	0.000
171	A	187	GLY	0	0.032	0.020	20.963	0.003	0.003	0.000	0.000	0.000	0.000
172	A	188	HIS	0	0.028	0.001	22.226	0.004	0.004	0.000	0.000	0.000	0.000
173	A	189	ARG	1	0.841	0.905	13.643	-0.069	-0.069	0.000	0.000	0.000	0.000
174	A	190	GLY	0	0.054	0.003	18.352	0.008	0.008	0.000	0.000	0.000	0.000
175	A	191	GLY	0	0.028	0.002	17.714	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	192	SER	0	0.025	-0.013	18.355	0.017	0.017	0.000	0.000	0.000	0.000
177	A	193	PRO	0	0.016	0.022	13.603	0.012	0.012	0.000	0.000	0.000	0.000
178	A	194	ILE	0	0.043	0.030	13.510	0.021	0.021	0.000	0.000	0.000	0.000
179	A	195	ALA	0	0.047	0.031	15.197	0.019	0.019	0.000	0.000	0.000	0.000
180	A	196	ALA	0	0.022	0.004	17.043	0.008	0.008	0.000	0.000	0.000	0.000
181	A	197	SER	0	-0.110	-0.056	12.930	0.024	0.024	0.000	0.000	0.000	0.000
182	A	198	ILE	0	0.065	0.027	14.997	0.025	0.025	0.000	0.000	0.000	0.000
183	A	199	VAL	0	0.045	0.028	17.168	0.005	0.005	0.000	0.000	0.000	0.000
184	A	200	ASN	0	0.015	-0.012	15.945	0.002	0.002	0.000	0.000	0.000	0.000
185	A	201	GLY	0	-0.061	-0.028	16.002	0.010	0.010	0.000	0.000	0.000	0.000
186	A	202	PHE	0	0.044	0.006	16.708	0.015	0.015	0.000	0.000	0.000	0.000
187	A	203	GLY	0	-0.036	-0.004	19.803	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	204	ARG	1	0.898	0.961	13.270	-0.370	-0.370	0.000	0.000	0.000	0.000
189	A	205	PHE	0	-0.014	-0.010	18.456	0.003	0.003	0.000	0.000	0.000	0.000
190	A	206	LEU	0	-0.026	0.011	22.987	-0.016	-0.016	0.000	0.000	0.000	0.000

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