FMO DATABASE

FMODB ID: J3N59

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2140446.661772
FMO2-HF: Nuclear repulsion	2064398.413037
FMO2-HF: Total energy	-76048.248735
FMO2-MP2: Total energy	-76269.425697

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.
-6.022	-0.455	0.491	-2.588	-3.47	0.013

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 : 0.041 / q_NPA : 0.017

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	0.015	3.020	-2.377	0.596	0.183	-1.545	-1.611	0.007
4	A	3	ASN	0	-0.074	-0.043	2.822	-2.160	0.096	0.308	-0.967	-1.597	0.006
5	A	4	ARG	1	0.857	0.914	4.282	-0.262	0.076	0.000	-0.076	-0.262	0.000
6	A	5	ILE	0	-0.037	-0.011	5.887	0.691	0.691	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.883	0.907	9.670	0.802	0.802	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.022	-0.004	12.388	0.102	0.102	0.000	0.000	0.000	0.000
9	A	8	HIS	0	0.069	0.046	16.006	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	9	ILE	0	-0.007	-0.014	18.859	0.029	0.029	0.000	0.000	0.000	0.000
11	A	10	TRP	0	-0.004	-0.015	21.625	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.045	0.012	25.225	0.005	0.005	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.894	-0.948	28.562	-0.125	-0.125	0.000	0.000	0.000	0.000
14	A	13	TYR	0	-0.056	-0.049	31.353	0.006	0.006	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.006	-0.004	27.634	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	15	CYS	0	-0.021	-0.021	29.169	0.011	0.011	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.058	0.043	24.425	0.000	0.000	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.026	-0.021	27.582	0.005	0.005	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.905	0.948	29.537	0.125	0.125	0.000	0.000	0.000	0.000
20	A	19	PRO	0	0.003	0.017	29.179	0.009	0.009	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.783	-0.893	31.630	-0.112	-0.112	0.000	0.000	0.000	0.000
22	A	21	MET	0	-0.042	-0.009	34.545	0.005	0.005	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.887	0.927	35.661	0.084	0.084	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.003	0.007	39.520	0.002	0.002	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.863	-0.916	38.958	-0.079	-0.079	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.814	0.907	33.892	0.102	0.102	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.067	0.020	33.884	0.001	0.001	0.000	0.000	0.000	0.000
28	A	27	SER	0	-0.016	-0.015	29.088	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	28	TYR	0	-0.014	-0.013	26.630	0.003	0.003	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.816	-0.904	26.710	-0.155	-0.155	0.000	0.000	0.000	0.000
31	A	30	VAL	0	-0.015	-0.012	22.314	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.036	-0.005	19.633	0.011	0.011	0.000	0.000	0.000	0.000
33	A	32	THR	0	0.034	0.020	20.815	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.023	0.006	16.451	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.012	-0.008	17.935	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.019	-0.008	20.456	0.003	0.003	0.000	0.000	0.000	0.000
37	A	36	ALA	0	0.012	0.007	16.655	0.006	0.006	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.876	0.912	16.045	0.248	0.248	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.025	0.027	17.230	0.017	0.017	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.030	-0.026	19.154	0.020	0.020	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.007	-0.005	12.930	0.016	0.016	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.019	-0.038	16.927	0.024	0.024	0.000	0.000	0.000	0.000
43	A	42	ALA	0	-0.029	-0.002	18.610	0.029	0.029	0.000	0.000	0.000	0.000
44	A	43	ILE	0	0.018	0.020	18.388	0.027	0.027	0.000	0.000	0.000	0.000
45	A	44	HIS	0	-0.017	-0.026	15.163	0.040	0.040	0.000	0.000	0.000	0.000
46	A	45	TRP	0	0.060	0.040	16.606	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.922	0.951	17.516	0.076	0.076	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.062	0.035	17.864	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	48	ALA	0	0.033	0.025	16.082	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.027	-0.013	12.534	0.000	0.000	0.000	0.000	0.000	0.000
51	A	50	ASN	0	0.007	0.004	13.346	0.030	0.030	0.000	0.000	0.000	0.000
52	A	51	TRP	0	-0.023	-0.017	9.832	-0.086	-0.086	0.000	0.000	0.000	0.000
53	A	52	VAL	0	-0.018	-0.020	9.664	0.105	0.105	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.006	-0.008	9.874	-0.210	-0.210	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.807	-0.873	7.291	-1.714	-1.714	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.803	0.877	9.689	0.875	0.875	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.007	-0.003	12.447	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	57	TYR	0	-0.017	-0.023	11.276	0.081	0.081	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.006	-0.011	17.354	0.020	0.020	0.000	0.000	0.000	0.000
60	A	59	LEU	0	0.010	0.008	19.827	0.009	0.009	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.862	0.939	23.121	0.185	0.185	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.018	0.014	26.827	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	62	ILE	0	-0.079	-0.014	25.657	0.004	0.004	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.806	0.880	29.534	0.141	0.141	0.000	0.000	0.000	0.000
65	A	64	PHE	0	0.004	-0.012	30.920	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.785	-0.849	34.856	-0.086	-0.086	0.000	0.000	0.000	0.000
67	A	66	SER	0	-0.009	0.001	37.412	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.024	0.017	37.572	0.004	0.004	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.930	0.949	40.685	0.057	0.057	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.939	0.976	37.700	0.082	0.082	0.000	0.000	0.000	0.000
71	A	70	ASN	0	0.082	0.049	41.485	0.005	0.005	0.000	0.000	0.000	0.000
72	A	104	ARG	1	0.946	0.973	42.599	0.064	0.064	0.000	0.000	0.000	0.000
73	A	105	ALA	0	-0.026	-0.025	42.237	0.000	0.000	0.000	0.000	0.000	0.000
74	A	106	ALA	0	-0.023	-0.016	36.862	0.000	0.000	0.000	0.000	0.000	0.000
75	A	107	THR	0	0.008	0.010	36.080	0.001	0.001	0.000	0.000	0.000	0.000
76	A	108	VAL	0	-0.054	-0.033	33.467	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	109	LEU	0	0.012	0.008	27.624	0.003	0.003	0.000	0.000	0.000	0.000
78	A	110	LYS	1	0.818	0.895	31.693	0.102	0.102	0.000	0.000	0.000	0.000
79	A	111	ASP	-1	-0.827	-0.903	31.099	-0.125	-0.125	0.000	0.000	0.000	0.000
80	A	112	VAL	0	0.018	0.031	25.994	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	113	ALA	0	-0.007	-0.031	23.827	0.007	0.007	0.000	0.000	0.000	0.000
82	A	114	TYR	0	0.032	0.012	19.541	0.008	0.008	0.000	0.000	0.000	0.000
83	A	115	VAL	0	0.009	0.010	14.667	0.011	0.011	0.000	0.000	0.000	0.000
84	A	116	ILE	0	-0.015	0.009	13.475	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	117	GLU	-1	-0.724	-0.827	8.459	-1.491	-1.491	0.000	0.000	0.000	0.000
86	A	118	ALA	0	0.004	0.016	9.190	0.091	0.091	0.000	0.000	0.000	0.000
87	A	119	HIS	1	0.859	0.919	5.126	1.309	1.309	0.000	0.000	0.000	0.000
88	A	120	ALA	0	0.023	0.018	6.968	0.387	0.387	0.000	0.000	0.000	0.000
89	A	121	VAL	0	-0.020	-0.012	7.591	-0.260	-0.260	0.000	0.000	0.000	0.000
90	A	122	MET	0	0.022	0.025	10.084	0.055	0.055	0.000	0.000	0.000	0.000
91	A	123	THR	0	-0.014	-0.009	12.480	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	124	SER	0	0.029	0.002	16.083	0.021	0.021	0.000	0.000	0.000	0.000
93	A	125	LYS	1	0.881	0.941	18.558	0.091	0.091	0.000	0.000	0.000	0.000
94	A	126	ALA	0	-0.042	-0.002	15.545	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	127	GLY	0	0.000	-0.005	17.399	0.003	0.003	0.000	0.000	0.000	0.000
96	A	128	VAL	0	0.007	-0.006	16.622	0.005	0.005	0.000	0.000	0.000	0.000
97	A	129	ASP	-1	-0.879	-0.932	15.667	0.200	0.200	0.000	0.000	0.000	0.000
98	A	130	GLU	-1	-0.877	-0.908	13.668	0.124	0.124	0.000	0.000	0.000	0.000
99	A	131	ASN	0	0.026	-0.013	8.161	-0.147	-0.147	0.000	0.000	0.000	0.000
100	A	132	THR	0	0.023	-0.015	6.122	0.147	0.147	0.000	0.000	0.000	0.000
101	A	133	THR	0	0.025	0.029	7.251	-0.119	-0.119	0.000	0.000	0.000	0.000
102	A	134	LYS	1	0.896	0.933	9.243	-0.244	-0.244	0.000	0.000	0.000	0.000
103	A	135	HIS	0	-0.038	-0.029	11.988	-0.066	-0.066	0.000	0.000	0.000	0.000
104	A	136	ILE	0	0.024	0.020	7.349	-0.089	-0.089	0.000	0.000	0.000	0.000
105	A	137	GLU	-1	-0.795	-0.894	10.722	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	138	MET	0	-0.093	-0.038	12.916	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	139	PHE	0	0.006	0.002	13.451	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	140	LYS	1	0.861	0.933	10.692	0.094	0.094	0.000	0.000	0.000	0.000
109	A	141	ARG	1	0.900	0.936	15.026	-0.062	-0.062	0.000	0.000	0.000	0.000
110	A	142	ARG	1	0.829	0.924	17.976	0.102	0.102	0.000	0.000	0.000	0.000
111	A	143	ALA	0	0.071	0.030	17.296	0.004	0.004	0.000	0.000	0.000	0.000
112	A	144	LEU	0	-0.005	-0.003	16.806	0.004	0.004	0.000	0.000	0.000	0.000
113	A	145	LYS	1	0.836	0.920	20.402	0.078	0.078	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.032	0.030	22.834	0.009	0.009	0.000	0.000	0.000	0.000
115	A	147	GLN	0	-0.028	0.002	23.144	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	148	CYS	0	-0.035	-0.029	22.167	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	149	PHE	0	-0.071	-0.033	23.241	0.021	0.021	0.000	0.000	0.000	0.000
118	A	150	GLN	0	0.000	-0.003	24.664	0.011	0.011	0.000	0.000	0.000	0.000
119	A	151	GLN	0	0.005	-0.004	25.119	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	152	PRO	0	0.045	0.039	22.644	0.003	0.003	0.000	0.000	0.000	0.000
121	A	153	CYS	0	-0.029	-0.017	24.782	0.015	0.015	0.000	0.000	0.000	0.000
122	A	154	MET	0	0.030	0.041	23.630	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	155	GLY	0	0.003	-0.001	25.959	0.007	0.007	0.000	0.000	0.000	0.000
124	A	156	VAL	0	-0.067	-0.026	27.131	0.010	0.010	0.000	0.000	0.000	0.000
125	A	157	ARG	1	0.944	0.964	28.542	0.113	0.113	0.000	0.000	0.000	0.000
126	A	158	GLU	-1	-0.854	-0.937	31.411	-0.098	-0.098	0.000	0.000	0.000	0.000
127	A	159	PHE	0	-0.015	0.006	30.586	0.004	0.004	0.000	0.000	0.000	0.000
128	A	160	PRO	0	-0.007	-0.001	28.970	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	161	ALA	0	-0.012	-0.009	24.037	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	162	HIS	0	0.020	0.018	25.589	0.003	0.003	0.000	0.000	0.000	0.000
131	A	163	PHE	0	-0.032	-0.033	20.692	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	164	ALA	0	0.017	0.011	20.644	0.026	0.026	0.000	0.000	0.000	0.000
133	A	165	LEU	0	-0.045	-0.017	13.698	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	166	ILE	0	-0.032	-0.007	14.580	0.031	0.031	0.000	0.000	0.000	0.000
135	A	167	ASP	-1	-0.786	-0.903	12.983	-0.306	-0.306	0.000	0.000	0.000	0.000
136	A	168	ASP	-1	-0.874	-0.938	8.721	-0.952	-0.952	0.000	0.000	0.000	0.000
137	A	169	ASN	0	-0.073	-0.040	11.634	0.020	0.020	0.000	0.000	0.000	0.000
138	A	170	ASP	-1	-0.868	-0.903	14.920	-0.205	-0.205	0.000	0.000	0.000	0.000
139	A	171	PRO	0	-0.042	-0.020	15.663	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	172	LEU	0	-0.005	-0.016	13.721	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	173	PRO	0	-0.020	-0.015	17.454	0.034	0.034	0.000	0.000	0.000	0.000
142	A	174	LEU	0	0.006	0.012	20.272	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	175	SER	0	-0.019	-0.027	21.773	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	176	GLN	0	-0.058	-0.036	23.566	0.011	0.011	0.000	0.000	0.000	0.000
145	A	177	LEU	0	-0.026	0.000	23.479	0.011	0.011	0.000	0.000	0.000	0.000
146	A	178	SER	0	0.008	0.005	27.574	0.001	0.001	0.000	0.000	0.000	0.000
147	A	179	GLU	-1	-0.829	-0.929	28.452	-0.153	-0.153	0.000	0.000	0.000	0.000
148	A	180	SER	0	-0.063	-0.032	28.853	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	181	GLU	-1	-0.870	-0.937	27.392	-0.152	-0.152	0.000	0.000	0.000	0.000
150	A	182	PHE	0	-0.003	-0.002	21.812	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	183	ASN	0	-0.009	-0.005	23.347	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	184	ARG	1	0.907	0.948	24.582	0.171	0.171	0.000	0.000	0.000	0.000
153	A	185	ASP	-1	-0.752	-0.833	24.832	-0.163	-0.163	0.000	0.000	0.000	0.000
154	A	186	LEU	0	-0.006	-0.011	22.696	0.008	0.008	0.000	0.000	0.000	0.000
155	A	187	GLY	0	-0.009	0.002	26.449	0.007	0.007	0.000	0.000	0.000	0.000
156	A	188	TRP	0	-0.044	-0.039	24.604	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	189	MET	0	-0.020	-0.004	23.124	0.004	0.004	0.000	0.000	0.000	0.000
158	A	190	LEU	0	0.005	0.002	23.960	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	191	HIS	0	-0.032	-0.025	15.996	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	192	ASP	-1	-0.738	-0.861	19.034	-0.275	-0.275	0.000	0.000	0.000	0.000
161	A	193	ILE	0	-0.018	-0.011	21.658	0.017	0.017	0.000	0.000	0.000	0.000
162	A	194	ASP	-1	-0.827	-0.873	22.174	-0.153	-0.153	0.000	0.000	0.000	0.000
163	A	195	PHE	0	-0.008	-0.035	24.464	0.009	0.009	0.000	0.000	0.000	0.000
164	A	196	GLU	-1	-0.924	-0.958	24.524	-0.095	-0.095	0.000	0.000	0.000	0.000
165	A	197	HIS	0	-0.032	-0.007	27.702	0.005	0.005	0.000	0.000	0.000	0.000
166	A	198	GLY	0	0.009	-0.006	30.568	0.005	0.005	0.000	0.000	0.000	0.000
167	A	199	ASN	0	-0.048	-0.033	29.429	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	200	THR	0	-0.007	0.014	26.653	0.009	0.009	0.000	0.000	0.000	0.000
169	A	201	PRO	0	-0.035	-0.022	26.065	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	202	HIS	0	0.043	0.043	20.620	0.018	0.018	0.000	0.000	0.000	0.000
171	A	203	PHE	0	-0.019	-0.019	23.734	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	204	PHE	0	0.006	-0.005	18.395	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	205	ARG	1	0.797	0.873	22.128	0.148	0.148	0.000	0.000	0.000	0.000
174	A	206	ALA	0	0.000	0.018	20.827	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	207	GLU	-1	-0.770	-0.889	20.548	-0.177	-0.177	0.000	0.000	0.000	0.000
176	A	208	LEU	0	-0.056	-0.008	20.025	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	209	LYS	1	0.836	0.886	18.398	0.245	0.245	0.000	0.000	0.000	0.000
178	A	210	ASN	0	0.001	-0.005	19.077	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	211	GLY	0	0.050	0.030	19.841	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	212	VAL	0	-0.064	-0.037	14.094	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	213	ILE	0	0.009	0.022	16.894	0.039	0.039	0.000	0.000	0.000	0.000
182	A	214	ASP	-1	-0.800	-0.882	12.438	-0.658	-0.658	0.000	0.000	0.000	0.000
183	A	215	VAL	0	-0.030	-0.020	12.965	0.082	0.082	0.000	0.000	0.000	0.000
184	A	216	PRO	0	-0.002	0.012	12.776	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	217	PRO	0	0.025	-0.011	12.168	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	218	PHE	0	-0.051	0.001	14.220	0.026	0.026	0.000	0.000	0.000	0.000
187	A	219	TYR	0	-0.046	-0.044	16.756	0.020	0.020	0.000	0.000	0.000	0.000
188	A	220	ALA	0	0.008	0.010	17.834	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)