FMO DATABASE

FMODB ID: 82RYY

Calculation Name: 3KG4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KG4

Chain ID: A

ChEMBL ID:

UniProt ID: Q65TW5

Base Structure: X-ray

Registration Date: 2023-06-19

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2135326.738208
FMO2-HF: Nuclear repulsion	2059279.789099
FMO2-HF: Total energy	-76046.949108
FMO2-MP2: Total energy	-76268.063402

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-10.301	-4.207	1.235	-3.2	-4.129	0.021

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.012

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	2	ALA	0	0.019	0.019	2.803	-1.877	1.361	0.111	-1.709	-1.639	0.005
4	A	3	ASN	0	-0.055	-0.033	2.511	-6.511	-4.051	1.122	-1.322	-2.260	0.016
5	A	4	ARG	1	1.021	1.004	3.795	-0.518	-0.122	0.002	-0.169	-0.230	0.000
6	A	5	ILE	0	-0.087	-0.025	6.003	0.230	0.230	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.920	0.947	9.758	0.492	0.492	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.024	0.004	12.360	0.050	0.050	0.000	0.000	0.000	0.000
9	A	8	HIS	0	0.066	0.037	15.931	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	9	ILE	0	-0.006	-0.016	18.909	0.019	0.019	0.000	0.000	0.000	0.000
11	A	10	TRP	0	0.003	-0.013	21.587	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.022	0.007	25.083	0.005	0.005	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.874	-0.921	28.518	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	13	TYR	0	-0.044	-0.012	31.319	0.001	0.001	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.009	0.001	27.506	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	15	CYS	0	-0.017	-0.017	29.320	0.003	0.003	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.030	0.030	24.499	0.002	0.002	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.025	-0.019	27.951	0.000	0.000	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.903	0.944	29.773	0.018	0.018	0.000	0.000	0.000	0.000
20	A	19	PRO	0	-0.005	0.007	29.482	0.001	0.001	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.796	-0.907	32.242	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	21	MET	0	-0.023	0.001	34.905	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.902	0.951	35.580	0.000	0.000	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.004	0.014	39.159	0.000	0.000	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.968	-0.985	39.562	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.902	0.952	34.254	0.013	0.013	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.090	0.032	33.861	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	27	SER	0	-0.021	-0.019	29.236	0.001	0.001	0.000	0.000	0.000	0.000
29	A	28	TYR	0	0.008	-0.011	26.671	0.002	0.002	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.817	-0.904	27.078	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.009	0.007	22.330	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.044	-0.011	19.851	0.008	0.008	0.000	0.000	0.000	0.000
33	A	32	THR	0	0.028	0.019	21.116	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.033	0.008	16.772	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.016	0.007	18.119	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.012	-0.014	20.583	0.002	0.002	0.000	0.000	0.000	0.000
37	A	36	ALA	0	0.014	0.008	16.834	0.000	0.000	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.899	0.942	15.934	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.019	0.018	17.279	0.010	0.010	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.028	-0.014	19.091	0.005	0.005	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.030	-0.019	12.988	0.003	0.003	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.020	-0.032	17.052	0.016	0.016	0.000	0.000	0.000	0.000
43	A	42	ALA	0	-0.011	0.013	18.729	0.007	0.007	0.000	0.000	0.000	0.000
44	A	43	ILE	0	-0.004	0.010	18.320	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	HIS	0	-0.056	-0.056	14.785	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	45	TRP	0	0.069	0.049	16.913	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.926	0.952	17.271	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.055	0.039	17.525	0.005	0.005	0.000	0.000	0.000	0.000
49	A	48	ALA	0	0.055	0.031	15.529	0.002	0.002	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.043	-0.012	12.111	0.010	0.010	0.000	0.000	0.000	0.000
51	A	50	ASN	0	0.025	0.008	13.188	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	51	TRP	0	-0.039	-0.027	9.909	0.029	0.029	0.000	0.000	0.000	0.000
53	A	52	VAL	0	-0.007	-0.018	9.459	0.011	0.011	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.018	-0.014	10.100	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.794	-0.873	7.366	-0.453	-0.453	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.923	0.965	9.421	0.534	0.534	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.015	-0.004	12.471	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	57	TYR	0	-0.053	-0.034	11.399	0.027	0.027	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.018	-0.007	17.459	0.010	0.010	0.000	0.000	0.000	0.000
60	A	59	LEU	0	0.010	0.011	19.701	0.002	0.002	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.932	0.977	23.115	0.071	0.071	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.008	0.007	26.720	0.000	0.000	0.000	0.000	0.000	0.000
63	A	62	ILE	0	-0.042	-0.010	26.105	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.887	0.944	29.689	0.046	0.046	0.000	0.000	0.000	0.000
65	A	64	PHE	0	0.006	-0.003	31.095	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.832	-0.920	34.982	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	66	SER	0	-0.015	0.002	37.483	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.040	0.023	37.493	0.000	0.000	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.928	0.945	40.559	0.013	0.013	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.935	0.960	38.460	0.011	0.011	0.000	0.000	0.000	0.000
71	A	70	ASN	0	0.035	0.024	41.153	0.002	0.002	0.000	0.000	0.000	0.000
72	A	104	ARG	1	0.953	0.966	42.268	0.008	0.008	0.000	0.000	0.000	0.000
73	A	105	ALA	0	0.039	0.028	42.036	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	106	ALA	0	-0.028	-0.009	36.618	0.001	0.001	0.000	0.000	0.000	0.000
75	A	107	THR	0	0.017	0.021	35.753	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	108	VAL	0	-0.048	-0.026	33.227	0.000	0.000	0.000	0.000	0.000	0.000
77	A	109	LEU	0	0.010	0.008	27.420	0.000	0.000	0.000	0.000	0.000	0.000
78	A	110	LYS	1	0.846	0.915	31.542	0.033	0.033	0.000	0.000	0.000	0.000
79	A	111	ASP	-1	-0.908	-0.974	30.748	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	112	VAL	0	-0.017	0.006	25.747	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	113	ALA	0	-0.010	-0.040	23.558	0.001	0.001	0.000	0.000	0.000	0.000
82	A	114	TYR	0	0.008	-0.006	19.263	0.003	0.003	0.000	0.000	0.000	0.000
83	A	115	VAL	0	0.026	0.029	14.153	0.000	0.000	0.000	0.000	0.000	0.000
84	A	116	ILE	0	-0.024	0.001	13.583	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	117	GLU	-1	-0.789	-0.892	8.283	-0.884	-0.884	0.000	0.000	0.000	0.000
86	A	118	ALA	0	0.034	0.029	9.447	0.055	0.055	0.000	0.000	0.000	0.000
87	A	119	HIS	1	0.830	0.903	5.208	0.023	0.023	0.000	0.000	0.000	0.000
88	A	120	ALA	0	0.000	0.004	7.104	0.017	0.017	0.000	0.000	0.000	0.000
89	A	121	VAL	0	-0.008	0.003	7.692	0.080	0.080	0.000	0.000	0.000	0.000
90	A	122	MET	0	0.012	0.009	9.818	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	123	THR	0	-0.032	-0.023	12.131	0.002	0.002	0.000	0.000	0.000	0.000
92	A	124	SER	0	0.035	-0.002	15.772	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	125	LYS	1	0.871	0.945	18.462	-0.056	-0.056	0.000	0.000	0.000	0.000
94	A	126	ALA	0	-0.035	-0.003	15.129	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	127	GLY	0	0.018	0.004	17.018	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	128	VAL	0	0.005	0.002	16.088	0.001	0.001	0.000	0.000	0.000	0.000
97	A	129	ASP	-1	-0.865	-0.925	15.053	0.020	0.020	0.000	0.000	0.000	0.000
98	A	130	GLU	-1	-0.914	-0.928	13.368	0.062	0.062	0.000	0.000	0.000	0.000
99	A	131	ASN	0	0.037	-0.005	7.736	0.016	0.016	0.000	0.000	0.000	0.000
100	A	132	THR	0	0.037	-0.006	5.551	-0.068	-0.068	0.000	0.000	0.000	0.000
101	A	133	THR	0	0.020	0.027	7.587	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	134	LYS	1	0.918	0.944	9.073	-0.089	-0.089	0.000	0.000	0.000	0.000
103	A	135	HIS	0	-0.037	-0.018	11.297	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	136	ILE	0	0.017	0.019	7.007	-0.074	-0.074	0.000	0.000	0.000	0.000
105	A	137	GLU	-1	-0.849	-0.924	10.410	0.003	0.003	0.000	0.000	0.000	0.000
106	A	138	MET	0	-0.066	-0.029	12.771	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	139	PHE	0	-0.003	-0.006	13.110	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	140	LYS	1	1.008	1.002	9.845	0.023	0.023	0.000	0.000	0.000	0.000
109	A	141	ARG	1	0.909	0.961	15.018	-0.069	-0.069	0.000	0.000	0.000	0.000
110	A	142	ARG	1	0.879	0.934	17.995	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	143	ALA	0	0.059	0.028	17.335	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	144	LEU	0	0.024	0.008	17.562	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	145	LYS	1	0.834	0.932	20.391	0.022	0.022	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.038	0.028	22.806	0.001	0.001	0.000	0.000	0.000	0.000
115	A	147	GLN	0	-0.055	-0.012	23.157	0.002	0.002	0.000	0.000	0.000	0.000
116	A	148	CYS	0	-0.026	-0.026	22.583	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	149	PHE	0	-0.064	-0.026	23.332	0.003	0.003	0.000	0.000	0.000	0.000
118	A	150	GLN	0	0.007	0.004	24.810	0.002	0.002	0.000	0.000	0.000	0.000
119	A	151	GLN	0	-0.011	-0.005	25.222	0.000	0.000	0.000	0.000	0.000	0.000
120	A	152	PRO	0	0.013	0.024	22.674	0.003	0.003	0.000	0.000	0.000	0.000
121	A	153	CYS	0	-0.054	-0.026	24.790	0.001	0.001	0.000	0.000	0.000	0.000
122	A	154	MET	0	0.042	0.023	24.030	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	155	GLY	0	0.008	0.002	26.028	0.001	0.001	0.000	0.000	0.000	0.000
124	A	156	VAL	0	-0.053	-0.020	27.295	0.005	0.005	0.000	0.000	0.000	0.000
125	A	157	ARG	1	0.944	0.969	28.651	0.017	0.017	0.000	0.000	0.000	0.000
126	A	158	GLU	-1	-0.925	-0.971	31.630	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	159	PHE	0	-0.009	0.005	30.481	0.000	0.000	0.000	0.000	0.000	0.000
128	A	160	PRO	0	-0.011	0.000	28.857	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	161	ALA	0	-0.006	-0.007	23.894	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	162	HIS	0	0.030	0.016	25.476	0.004	0.004	0.000	0.000	0.000	0.000
131	A	163	PHE	0	-0.006	-0.027	20.512	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	164	ALA	0	0.007	0.013	20.579	0.009	0.009	0.000	0.000	0.000	0.000
133	A	165	LEU	0	-0.042	-0.022	13.816	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	166	ILE	0	-0.025	-0.002	14.469	0.007	0.007	0.000	0.000	0.000	0.000
135	A	167	ASP	-1	-0.899	-0.970	13.621	-0.155	-0.155	0.000	0.000	0.000	0.000
136	A	168	ASP	-1	-1.017	-1.019	9.460	-0.594	-0.594	0.000	0.000	0.000	0.000
137	A	169	ASN	0	-0.031	-0.012	12.524	-0.054	-0.054	0.000	0.000	0.000	0.000
138	A	170	ASP	-1	-0.872	-0.912	15.719	-0.121	-0.121	0.000	0.000	0.000	0.000
139	A	171	PRO	0	-0.049	-0.027	16.009	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	172	LEU	0	-0.029	-0.021	13.664	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	173	PRO	0	-0.004	-0.004	17.460	0.018	0.018	0.000	0.000	0.000	0.000
142	A	174	LEU	0	0.010	0.015	20.262	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	175	SER	0	0.025	-0.004	22.430	0.002	0.002	0.000	0.000	0.000	0.000
144	A	176	GLN	0	-0.092	-0.054	23.534	0.004	0.004	0.000	0.000	0.000	0.000
145	A	177	LEU	0	-0.025	0.001	23.477	0.006	0.006	0.000	0.000	0.000	0.000
146	A	178	SER	0	0.050	0.018	27.179	0.001	0.001	0.000	0.000	0.000	0.000
147	A	179	GLU	-1	-0.844	-0.922	28.413	-0.063	-0.063	0.000	0.000	0.000	0.000
148	A	180	SER	0	-0.040	-0.035	28.503	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	181	GLU	-1	-0.944	-0.960	27.528	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	182	PHE	0	0.005	0.014	21.855	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	183	ASN	0	-0.001	0.002	23.397	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	184	ARG	1	0.933	0.968	24.552	0.047	0.047	0.000	0.000	0.000	0.000
153	A	185	ASP	-1	-0.740	-0.824	24.709	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	186	LEU	0	-0.019	-0.026	22.758	0.001	0.001	0.000	0.000	0.000	0.000
155	A	187	GLY	0	0.005	0.014	26.281	0.003	0.003	0.000	0.000	0.000	0.000
156	A	188	TRP	0	-0.035	-0.031	24.153	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	189	MET	0	-0.030	-0.012	23.104	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	190	LEU	0	-0.009	-0.002	23.661	0.004	0.004	0.000	0.000	0.000	0.000
159	A	191	HIS	0	-0.024	-0.025	15.961	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	192	ASP	-1	-0.749	-0.905	18.998	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	193	ILE	0	-0.048	-0.016	21.618	0.002	0.002	0.000	0.000	0.000	0.000
162	A	194	ASP	-1	-0.886	-0.930	22.384	0.042	0.042	0.000	0.000	0.000	0.000
163	A	195	PHE	0	-0.011	-0.032	24.626	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	196	GLU	-1	-0.952	-0.973	24.521	0.026	0.026	0.000	0.000	0.000	0.000
165	A	197	HIS	0	-0.030	-0.006	27.677	0.001	0.001	0.000	0.000	0.000	0.000
166	A	198	GLY	0	0.004	-0.007	30.542	0.000	0.000	0.000	0.000	0.000	0.000
167	A	199	ASN	0	-0.029	-0.021	29.536	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	200	THR	0	-0.030	-0.015	27.151	0.000	0.000	0.000	0.000	0.000	0.000
169	A	201	PRO	0	0.002	0.005	26.108	0.002	0.002	0.000	0.000	0.000	0.000
170	A	202	HIS	0	0.062	0.059	20.279	0.000	0.000	0.000	0.000	0.000	0.000
171	A	203	PHE	0	-0.017	-0.013	23.401	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	204	PHE	0	0.017	-0.008	18.491	0.008	0.008	0.000	0.000	0.000	0.000
173	A	205	ARG	1	0.780	0.868	21.764	0.002	0.002	0.000	0.000	0.000	0.000
174	A	206	ALA	0	-0.013	0.009	20.686	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	207	GLU	-1	-0.897	-0.964	20.295	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	208	LEU	0	-0.064	-0.014	19.768	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	209	LYS	1	0.998	0.977	18.477	0.054	0.054	0.000	0.000	0.000	0.000
178	A	210	ASN	0	-0.023	-0.029	18.971	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	211	GLY	0	0.043	0.020	19.575	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	212	VAL	0	-0.048	-0.025	14.076	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	213	ILE	0	-0.007	0.017	16.923	0.022	0.022	0.000	0.000	0.000	0.000
182	A	214	ASP	-1	-0.888	-0.952	11.970	-0.240	-0.240	0.000	0.000	0.000	0.000
183	A	215	VAL	0	-0.045	-0.023	13.141	0.037	0.037	0.000	0.000	0.000	0.000
184	A	216	PRO	0	-0.013	0.010	12.790	0.007	0.007	0.000	0.000	0.000	0.000
185	A	217	PRO	0	0.019	-0.019	11.905	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	218	PHE	0	-0.038	-0.003	13.967	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	219	TYR	0	-0.014	-0.001	15.970	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	220	ALA	0	0.006	0.012	17.764	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:0:SER)