FMO DATABASE

FMODB ID: 1756Z

Calculation Name: 5HD9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HD9

Chain ID: A

ChEMBL ID:

UniProt ID: P11014

Base Structure: X-ray

Registration Date: 2023-06-22

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2376063.429737
FMO2-HF: Nuclear repulsion	2297331.640053
FMO2-HF: Total energy	-78731.789684
FMO2-MP2: Total energy	-78964.332431

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:4:SER)

Summations of interaction energy for fragment #1(A:4: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.
-39.708	-31.462	18.201	-11.676	-14.771	-0.025

Interaction energy analysis for fragmet #1(A:4:SER)

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 : -0.009

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	6	PHE	0	0.040	0.015	2.987	-4.164	-0.551	0.141	-1.971	-1.783	0.011
4	A	7	TYR	0	-0.092	-0.064	2.162	-6.282	-4.438	4.121	-2.470	-3.495	0.030
5	A	8	ASN	0	0.079	0.035	1.904	-19.049	-21.169	10.884	-4.762	-4.001	-0.065
6	A	9	PRO	0	0.031	0.017	3.388	1.019	1.415	0.012	-0.088	-0.321	0.000
7	A	10	GLN	0	0.037	0.024	6.318	0.345	0.345	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.964	0.989	8.519	0.664	0.664	0.000	0.000	0.000	0.000
9	A	12	MET	0	-0.006	0.015	8.834	0.153	0.153	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.034	-0.005	8.661	0.110	0.110	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.079	-0.039	12.045	0.059	0.059	0.000	0.000	0.000	0.000
12	A	15	TYR	0	-0.018	-0.014	14.331	0.024	0.024	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.831	-0.887	15.828	-0.071	-0.071	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.827	0.929	17.144	0.083	0.083	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.053	0.035	17.883	0.019	0.019	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.011	0.008	18.920	0.035	0.035	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.035	-0.030	14.093	-0.066	-0.066	0.000	0.000	0.000	0.000
18	A	21	PHE	0	0.026	0.014	15.190	0.060	0.060	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.003	0.008	8.761	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.016	-0.017	12.206	0.111	0.111	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.037	0.017	12.893	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.024	-0.015	9.092	0.129	0.129	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.996	1.005	10.013	-0.774	-0.774	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.026	0.003	8.335	0.536	0.536	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.077	0.030	4.115	0.175	0.273	-0.001	-0.020	-0.077	0.000
26	A	29	GLY	0	0.002	0.006	2.747	-1.441	-0.287	1.296	-1.236	-1.214	0.009
27	A	30	LYS	1	0.882	0.964	2.988	-5.597	-5.297	0.227	0.599	-1.125	-0.004
28	A	31	SER	0	0.037	0.002	5.642	-0.348	-0.348	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.068	-0.053	2.345	-1.552	-0.269	1.012	-0.920	-1.375	-0.006
30	A	33	ALA	0	0.037	0.007	2.455	-1.621	-0.224	0.496	-0.753	-1.141	0.000
31	A	34	MET	0	-0.054	-0.024	3.653	-1.008	-0.871	0.014	-0.044	-0.108	0.000
32	A	35	LYS	1	0.866	0.963	6.592	-1.288	-1.288	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.042	0.012	4.889	-0.303	-0.303	0.000	0.000	0.000	0.000
34	A	37	TYR	0	0.019	0.004	7.402	-0.466	-0.466	0.000	0.000	0.000	0.000
35	A	38	PRO	0	0.021	0.005	8.837	-0.222	-0.222	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.005	0.014	10.486	-0.111	-0.111	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.002	-0.004	8.705	-0.278	-0.278	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.812	0.879	11.994	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	42	PHE	0	0.001	0.013	14.436	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.035	-0.016	13.933	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.847	0.933	11.688	0.240	0.240	0.000	0.000	0.000	0.000
42	A	45	TYR	0	-0.011	-0.019	15.260	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.018	0.026	19.116	0.004	0.004	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.819	-0.848	17.176	0.009	0.009	0.000	0.000	0.000	0.000
45	A	48	GLN	0	-0.005	-0.020	18.091	0.020	0.020	0.000	0.000	0.000	0.000
46	A	49	PHE	0	-0.014	-0.014	14.737	0.012	0.012	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.000	-0.002	17.281	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.062	-0.043	12.121	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.002	-0.010	16.332	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.783	0.862	15.065	-0.516	-0.516	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.755	0.854	19.302	-0.345	-0.345	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.017	-0.025	22.470	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.998	0.989	22.966	-0.154	-0.154	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.018	0.010	23.810	0.010	0.010	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.790	-0.884	19.365	0.387	0.387	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.014	-0.011	18.283	0.039	0.039	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.022	-0.008	20.668	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.969	0.980	19.101	-0.415	-0.415	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.028	0.019	17.475	0.030	0.030	0.000	0.000	0.000	0.000
60	A	63	SER	0	0.030	0.008	18.156	0.009	0.009	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.026	-0.018	16.628	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	65	TYR	0	-0.008	0.007	12.132	0.088	0.088	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.050	-0.004	12.437	0.091	0.091	0.000	0.000	0.000	0.000
64	A	67	ASN	0	-0.001	-0.002	12.758	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.922	-0.958	8.072	0.955	0.955	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.007	-0.012	6.895	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.005	0.010	9.245	-0.109	-0.109	0.000	0.000	0.000	0.000
68	A	71	GLN	0	0.001	-0.007	10.026	-0.089	-0.089	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.853	-0.897	4.664	-0.346	-0.202	-0.001	-0.011	-0.131	0.000
70	A	73	PHE	0	-0.108	-0.054	9.319	-0.074	-0.074	0.000	0.000	0.000	0.000
71	A	74	PRO	0	0.043	0.033	12.890	0.038	0.038	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.922	-0.950	15.616	-0.108	-0.108	0.000	0.000	0.000	0.000
73	A	76	HIS	1	0.796	0.860	15.900	0.023	0.023	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.902	-0.930	17.581	0.099	0.099	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.007	-0.005	13.423	0.015	0.015	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.013	-0.001	17.928	0.006	0.006	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.003	0.003	18.150	0.011	0.011	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.942	0.979	20.890	-0.130	-0.130	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.002	0.006	24.488	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.766	0.842	22.128	-0.183	-0.183	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.910	0.965	21.849	-0.133	-0.133	0.000	0.000	0.000	0.000
82	A	85	PHE	0	0.011	0.008	16.703	0.009	0.009	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.014	-0.031	19.710	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	87	ILE	0	0.048	0.034	15.738	0.019	0.019	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.800	-0.890	19.749	0.011	0.011	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.007	-0.005	22.148	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.885	0.957	22.484	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.031	-0.014	22.402	0.014	0.014	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.022	0.017	18.306	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.058	0.015	18.262	0.010	0.010	0.000	0.000	0.000	0.000
91	A	94	TRP	0	-0.038	-0.007	19.328	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.023	0.020	18.821	0.031	0.031	0.000	0.000	0.000	0.000
93	A	96	ILE	0	0.010	-0.002	19.931	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	97	PRO	0	-0.011	-0.007	21.445	0.021	0.021	0.000	0.000	0.000	0.000
95	A	98	LEU	0	0.019	0.007	22.839	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	99	SER	0	-0.013	-0.037	24.578	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.096	-0.053	27.198	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	101	TRP	0	0.084	0.046	26.118	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	102	GLN	0	0.031	0.009	27.999	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	103	SER	0	-0.004	-0.009	31.268	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.835	-0.884	26.427	0.163	0.163	0.000	0.000	0.000	0.000
102	A	105	LYS	1	0.899	0.955	29.068	-0.104	-0.104	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.036	0.006	30.738	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.045	-0.012	28.696	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.026	0.015	29.649	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.035	-0.051	24.017	0.015	0.015	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.056	-0.024	25.856	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	111	ASN	0	-0.006	-0.007	22.637	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	112	VAL	0	0.006	0.020	19.641	0.006	0.006	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.010	-0.001	17.635	0.001	0.001	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.032	-0.020	12.996	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	115	ILE	0	-0.004	0.002	16.453	0.019	0.019	0.000	0.000	0.000	0.000
113	A	116	VAL	0	0.004	0.010	10.920	0.004	0.004	0.000	0.000	0.000	0.000
114	A	117	PHE	0	0.003	-0.003	14.051	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.777	-0.883	11.491	1.059	1.059	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.842	-0.892	14.141	0.574	0.574	0.000	0.000	0.000	0.000
117	A	120	PHE	0	0.013	0.008	15.809	-0.069	-0.069	0.000	0.000	0.000	0.000
118	A	121	ILE	0	-0.024	0.006	18.261	-0.061	-0.061	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.924	0.955	20.319	-0.257	-0.257	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.781	-0.858	17.226	0.547	0.547	0.000	0.000	0.000	0.000
121	A	124	LYS	1	0.845	0.875	18.923	-0.437	-0.437	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.974	-0.981	23.879	0.213	0.213	0.000	0.000	0.000	0.000
123	A	126	ASN	0	0.081	0.032	26.822	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	127	SER	0	0.025	0.032	27.424	0.019	0.019	0.000	0.000	0.000	0.000
125	A	128	ASN	0	-0.045	-0.028	28.077	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	129	TYR	0	-0.010	-0.010	23.342	0.023	0.023	0.000	0.000	0.000	0.000
127	A	130	ILE	0	-0.003	0.004	25.886	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.040	0.015	29.204	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	ASN	0	0.018	-0.004	31.554	0.001	0.001	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.686	-0.775	24.130	0.245	0.245	0.000	0.000	0.000	0.000
131	A	134	VAL	0	0.017	0.009	25.574	0.006	0.006	0.000	0.000	0.000	0.000
132	A	135	SER	0	0.034	0.014	26.936	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.018	0.005	27.403	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	137	LEU	0	0.004	-0.004	20.525	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.053	0.024	24.624	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	139	ASN	0	0.038	0.033	26.530	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.032	-0.003	22.139	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	141	MET	0	-0.009	-0.016	21.829	0.004	0.004	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.884	-0.937	24.303	0.069	0.069	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.146	-0.077	27.527	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	144	VAL	0	-0.044	-0.030	22.517	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	145	PHE	0	-0.031	-0.007	19.155	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	146	ARG	1	0.979	0.997	24.968	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	147	ASN	0	0.004	-0.022	26.132	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.880	0.891	24.439	0.003	0.003	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.835	-0.888	22.998	-0.086	-0.086	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.827	0.892	19.131	0.111	0.111	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.009	0.021	19.103	0.016	0.016	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.785	0.885	13.538	0.008	0.008	0.000	0.000	0.000	0.000
150	A	153	CYS	0	-0.010	-0.012	16.876	0.046	0.046	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.025	-0.024	10.950	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	155	CYS	0	-0.026	-0.009	13.926	0.059	0.059	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.004	0.004	8.956	0.017	0.017	0.000	0.000	0.000	0.000
154	A	157	SER	0	0.006	-0.003	12.877	-0.074	-0.074	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.010	-0.015	11.621	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	159	ALA	0	-0.052	-0.003	14.028	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	160	VAL	0	0.054	0.002	16.372	0.031	0.031	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.007	0.012	18.595	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.029	0.011	21.053	0.005	0.005	0.000	0.000	0.000	0.000
160	A	163	VAL	0	0.024	0.016	22.747	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	164	ASN	0	-0.006	-0.005	21.223	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	PRO	0	0.053	0.005	24.790	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	166	TYR	0	0.008	-0.024	22.163	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.014	0.002	18.329	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	168	LEU	0	0.006	0.013	24.279	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	169	PHE	0	-0.053	-0.018	27.230	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	170	PHE	0	-0.013	-0.025	24.022	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	171	ASN	0	-0.034	0.001	27.185	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.035	-0.012	21.676	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.015	-0.006	25.028	0.017	0.017	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.043	-0.011	20.580	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.764	-0.867	22.300	0.054	0.054	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.015	-0.007	20.065	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	177	ASN	0	-0.056	-0.028	19.604	0.021	0.021	0.000	0.000	0.000	0.000
175	A	178	LYS	1	0.827	0.913	19.015	-0.031	-0.031	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.797	0.899	7.771	0.322	0.322	0.000	0.000	0.000	0.000
177	A	180	PHE	0	0.015	-0.015	11.093	0.022	0.022	0.000	0.000	0.000	0.000
178	A	181	ASN	0	-0.020	0.000	16.440	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.004	-0.009	18.581	0.011	0.011	0.000	0.000	0.000	0.000
180	A	183	TYR	0	0.056	0.028	20.702	0.009	0.009	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.874	-0.931	22.633	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.787	-0.871	23.288	0.006	0.006	0.000	0.000	0.000	0.000
183	A	186	ALA	0	-0.065	-0.030	20.212	0.018	0.018	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.011	0.002	14.175	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.001	0.000	16.183	0.044	0.044	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.756	-0.870	9.478	-0.258	-0.258	0.000	0.000	0.000	0.000
187	A	190	ILE	0	0.000	-0.007	13.107	0.110	0.110	0.000	0.000	0.000	0.000
188	A	191	PRO	0	-0.050	-0.026	8.093	-0.052	-0.052	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.822	-0.892	10.224	0.124	0.124	0.000	0.000	0.000	0.000
190	A	193	SER	0	0.008	-0.019	6.216	0.199	0.199	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.080	-0.044	6.579	0.105	0.105	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.882	-0.905	9.786	0.187	0.187	0.000	0.000	0.000	0.000
193	A	196	PHE	0	-0.022	-0.022	8.867	-0.062	-0.062	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.070	-0.030	13.799	-0.137	-0.137	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)