FMO DATABASE

FMODB ID: 53Z9Z

Calculation Name: 3KF8-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KF8

Chain ID: A

ChEMBL ID:

UniProt ID: C5M4J8

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	209
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2527358.802901
FMO2-HF: Nuclear repulsion	2443206.876454
FMO2-HF: Total energy	-84151.926447
FMO2-MP2: Total energy	-84404.537306

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:6:ACE )

Summations of interaction energy for fragment #1(A:6:ACE )

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.
1.922	2.642	-0.004	-0.289	-0.427	0

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.005

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].
3	A	8	TYR	0	0.031	0.027	3.881	1.111	1.831	-0.004	-0.289	-0.427
4	A	9	PRO	0	-0.005	-0.012	6.911	-0.052	-0.052	0.000	0.000	0.000
5	A	10	LYS	1	0.972	0.994	8.794	0.984	0.984	0.000	0.000	0.000
6	A	11	THR	0	0.030	0.013	12.632	0.034	0.034	0.000	0.000	0.000
7	A	12	LYS	1	0.934	0.969	16.226	0.186	0.186	0.000	0.000	0.000
8	A	13	ILE	0	0.036	0.020	18.719	0.016	0.016	0.000	0.000	0.000
9	A	14	ASP	-1	-0.967	-0.980	22.522	-0.114	-0.114	0.000	0.000	0.000
10	A	15	TRP	0	0.008	0.008	23.118	0.011	0.011	0.000	0.000	0.000
11	A	16	GLY	0	0.025	0.019	27.862	0.007	0.007	0.000	0.000	0.000
12	A	17	PRO	0	-0.035	-0.029	28.481	-0.008	-0.008	0.000	0.000	0.000
13	A	18	GLY	0	0.037	-0.001	30.187	0.002	0.002	0.000	0.000	0.000
14	A	19	GLU	-1	-0.923	-0.949	30.054	-0.113	-0.113	0.000	0.000	0.000
15	A	20	ASN	0	-0.063	-0.034	31.514	0.008	0.008	0.000	0.000	0.000
16	A	21	HIS	0	0.075	0.040	27.814	0.004	0.004	0.000	0.000	0.000
17	A	22	ILE	0	-0.020	-0.009	29.975	0.001	0.001	0.000	0.000	0.000
18	A	23	CYS	0	-0.035	-0.004	32.798	0.005	0.005	0.000	0.000	0.000
19	A	24	LEU	0	-0.006	-0.010	36.318	0.004	0.004	0.000	0.000	0.000
20	A	25	LYS	1	0.954	0.984	35.008	0.072	0.072	0.000	0.000	0.000
21	A	26	THR	0	0.005	-0.001	36.406	0.006	0.006	0.000	0.000	0.000
22	A	27	PRO	0	-0.034	-0.013	36.697	-0.004	-0.004	0.000	0.000	0.000
23	A	28	PHE	0	-0.040	-0.017	36.266	0.000	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.928	0.971	33.249	0.067	0.067	0.000	0.000	0.000
25	A	30	ASN	0	0.048	0.016	30.578	0.010	0.010	0.000	0.000	0.000
26	A	31	PHE	0	0.008	0.011	32.876	-0.003	-0.003	0.000	0.000	0.000
27	A	32	TYR	0	0.041	0.031	28.245	0.001	0.001	0.000	0.000	0.000
28	A	33	VAL	0	0.060	0.041	31.586	0.006	0.006	0.000	0.000	0.000
29	A	34	ILE	0	0.067	0.020	32.395	-0.004	-0.004	0.000	0.000	0.000
30	A	35	GLU	-1	-0.903	-0.951	30.642	-0.081	-0.081	0.000	0.000	0.000
31	A	36	LEU	0	-0.015	-0.022	26.408	-0.006	-0.006	0.000	0.000	0.000
32	A	37	PHE	0	-0.022	-0.003	28.319	-0.006	-0.006	0.000	0.000	0.000
33	A	38	HIS	0	0.003	0.011	25.796	-0.009	-0.009	0.000	0.000	0.000
34	A	39	GLN	0	-0.049	-0.034	22.635	-0.019	-0.019	0.000	0.000	0.000
35	A	40	ALA	0	-0.017	0.014	24.764	-0.011	-0.011	0.000	0.000	0.000
36	A	41	PRO	0	-0.018	-0.006	24.449	0.005	0.005	0.000	0.000	0.000
37	A	42	THR	0	-0.060	-0.051	26.112	0.008	0.008	0.000	0.000	0.000
38	A	43	PHE	0	-0.041	-0.021	29.283	0.009	0.009	0.000	0.000	0.000
39	A	44	ASP	-1	-0.877	-0.936	29.325	-0.071	-0.071	0.000	0.000	0.000
40	A	45	LYS	1	0.935	0.979	27.192	0.091	0.091	0.000	0.000	0.000
41	A	46	THR	0	0.001	-0.007	31.260	0.000	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.029	0.001	31.590	-0.001	-0.001	0.000	0.000	0.000
43	A	48	PRO	0	-0.051	-0.022	33.819	0.003	0.003	0.000	0.000	0.000
44	A	49	LEU	0	0.012	0.004	36.412	-0.002	-0.002	0.000	0.000	0.000
45	A	50	PHE	0	-0.004	0.002	39.007	0.003	0.003	0.000	0.000	0.000
46	A	51	ILE	0	0.008	-0.006	42.186	-0.001	-0.001	0.000	0.000	0.000
47	A	52	SER	0	-0.028	0.002	44.917	-0.001	-0.001	0.000	0.000	0.000
48	A	53	ASP	-1	-0.803	-0.896	40.005	-0.054	-0.054	0.000	0.000	0.000
49	A	54	ILE	0	-0.022	0.005	41.365	-0.002	-0.002	0.000	0.000	0.000
50	A	55	ASN	0	-0.005	-0.026	43.064	-0.001	-0.001	0.000	0.000	0.000
51	A	56	ASN	0	-0.054	-0.025	44.361	0.002	0.002	0.000	0.000	0.000
52	A	57	SER	0	-0.048	-0.018	40.988	-0.002	-0.002	0.000	0.000	0.000
53	A	58	PRO	0	-0.035	-0.017	41.168	0.003	0.003	0.000	0.000	0.000
54	A	59	ASN	0	0.006	0.018	43.790	-0.002	-0.002	0.000	0.000	0.000
55	A	60	LEU	0	0.055	0.012	40.341	-0.001	-0.001	0.000	0.000	0.000
56	A	61	TYR	0	-0.018	-0.067	43.412	-0.002	-0.002	0.000	0.000	0.000
57	A	62	GLY	0	-0.032	-0.044	45.871	0.000	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.103	-0.048	39.347	-0.001	-0.001	0.000	0.000	0.000
59	A	64	TYR	0	-0.031	-0.040	35.329	-0.002	-0.002	0.000	0.000	0.000
60	A	65	ASN	0	0.012	0.014	41.623	0.003	0.003	0.000	0.000	0.000
61	A	66	TYR	0	0.057	0.002	41.546	0.000	0.000	0.000	0.000	0.000
62	A	67	ILE	0	0.016	0.023	38.938	0.001	0.001	0.000	0.000	0.000
63	A	68	ALA	0	0.016	-0.010	42.217	0.000	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.858	-0.843	43.605	-0.036	-0.036	0.000	0.000	0.000
65	A	70	HIS	0	-0.036	-0.015	41.166	0.002	0.002	0.000	0.000	0.000
66	A	71	LEU	0	-0.048	-0.034	38.090	-0.002	-0.002	0.000	0.000	0.000
67	A	72	ARG	1	0.904	0.957	41.548	0.036	0.036	0.000	0.000	0.000
68	A	73	HIS	0	0.034	0.026	37.914	0.003	0.003	0.000	0.000	0.000
69	A	74	VAL	0	-0.011	0.010	37.109	-0.002	-0.002	0.000	0.000	0.000
70	A	75	VAL	0	-0.004	0.024	38.762	0.002	0.002	0.000	0.000	0.000
71	A	76	LEU	0	0.008	0.006	35.707	-0.003	-0.003	0.000	0.000	0.000
72	A	77	VAL	0	0.048	0.027	36.145	0.004	0.004	0.000	0.000	0.000
73	A	78	ASN	0	-0.029	-0.023	34.541	-0.003	-0.003	0.000	0.000	0.000
74	A	79	ASN	0	-0.062	-0.056	31.261	0.004	0.004	0.000	0.000	0.000
75	A	80	TYR	0	0.018	-0.002	28.309	-0.006	-0.006	0.000	0.000	0.000
76	A	81	PRO	0	-0.025	0.009	31.369	0.006	0.006	0.000	0.000	0.000
77	A	82	VAL	0	0.014	-0.011	33.112	-0.003	-0.003	0.000	0.000	0.000
78	A	83	ASN	0	-0.020	-0.001	34.153	0.004	0.004	0.000	0.000	0.000
79	A	84	GLN	0	0.069	0.039	33.276	0.003	0.003	0.000	0.000	0.000
80	A	85	ILE	0	0.012	-0.001	36.224	-0.003	-0.003	0.000	0.000	0.000
81	A	86	ASN	0	0.066	0.046	37.677	0.003	0.003	0.000	0.000	0.000
82	A	87	ILE	0	-0.035	-0.021	39.591	-0.002	-0.002	0.000	0.000	0.000
83	A	88	PHE	0	0.052	0.004	42.590	0.002	0.002	0.000	0.000	0.000
84	A	89	GLY	0	0.030	0.003	45.037	-0.001	-0.001	0.000	0.000	0.000
85	A	90	LYS	1	0.915	0.964	48.545	0.024	0.024	0.000	0.000	0.000
86	A	91	ILE	0	0.011	0.018	52.224	-0.001	-0.001	0.000	0.000	0.000
87	A	92	VAL	0	-0.011	-0.018	54.394	0.001	0.001	0.000	0.000	0.000
88	A	93	TYR	0	-0.026	-0.018	56.604	0.001	0.001	0.000	0.000	0.000
89	A	94	GLU	-1	-0.729	-0.820	57.053	-0.018	-0.018	0.000	0.000	0.000
90	A	95	GLN	0	-0.030	-0.023	58.773	0.001	0.001	0.000	0.000	0.000
91	A	96	TYR	0	0.005	-0.029	59.171	0.000	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.879	0.937	58.803	0.020	0.020	0.000	0.000	0.000
93	A	98	GLU	-1	-0.904	-0.961	60.781	-0.014	-0.014	0.000	0.000	0.000
94	A	99	LYS	1	0.916	0.976	57.851	0.019	0.019	0.000	0.000	0.000
95	A	100	GLU	-1	-0.858	-0.917	62.662	-0.013	-0.013	0.000	0.000	0.000
96	A	101	PHE	0	-0.026	-0.029	59.107	-0.001	-0.001	0.000	0.000	0.000
97	A	102	ASN	0	-0.031	-0.015	63.026	0.001	0.001	0.000	0.000	0.000
98	A	103	GLY	0	0.003	0.004	63.297	0.000	0.000	0.000	0.000	0.000
99	A	104	VAL	0	-0.076	-0.023	58.792	0.000	0.000	0.000	0.000	0.000
100	A	105	GLU	-1	-0.813	-0.892	61.894	-0.013	-0.013	0.000	0.000	0.000
101	A	106	GLU	-1	-0.927	-0.963	56.855	-0.018	-0.018	0.000	0.000	0.000
102	A	107	SER	0	-0.019	-0.008	58.491	0.000	0.000	0.000	0.000	0.000
103	A	108	TYR	0	-0.128	-0.084	53.114	-0.001	-0.001	0.000	0.000	0.000
104	A	109	VAL	0	-0.020	-0.012	54.983	0.001	0.001	0.000	0.000	0.000
105	A	110	ILE	0	-0.046	-0.020	54.611	-0.001	-0.001	0.000	0.000	0.000
106	A	111	LEU	0	0.000	-0.009	52.224	0.001	0.001	0.000	0.000	0.000
107	A	112	VAL	0	-0.008	0.007	53.276	-0.001	-0.001	0.000	0.000	0.000
108	A	113	ILE	0	-0.003	0.012	48.237	0.001	0.001	0.000	0.000	0.000
109	A	114	SER	0	0.014	-0.016	50.564	-0.001	-0.001	0.000	0.000	0.000
110	A	115	ASP	-1	-0.769	-0.882	45.167	-0.036	-0.036	0.000	0.000	0.000
111	A	116	PHE	0	-0.130	-0.093	48.244	0.000	0.000	0.000	0.000	0.000
112	A	117	ILE	0	0.048	0.046	43.876	0.001	0.001	0.000	0.000	0.000
113	A	118	GLY	0	0.021	0.019	46.821	-0.002	-0.002	0.000	0.000	0.000
114	A	119	ILE	0	-0.030	-0.030	48.151	0.002	0.002	0.000	0.000	0.000
115	A	120	ASP	-1	-0.882	-0.938	49.201	-0.034	-0.034	0.000	0.000	0.000
116	A	121	SER	0	-0.014	0.028	48.425	-0.001	-0.001	0.000	0.000	0.000
117	A	122	LYS	1	0.947	0.950	49.428	0.028	0.028	0.000	0.000	0.000
118	A	123	ILE	0	0.054	0.039	46.286	-0.001	-0.001	0.000	0.000	0.000
119	A	124	ARG	1	0.795	0.892	50.310	0.029	0.029	0.000	0.000	0.000
120	A	125	VAL	0	0.010	0.007	47.958	-0.002	-0.002	0.000	0.000	0.000
121	A	126	ARG	1	0.828	0.881	49.895	0.027	0.027	0.000	0.000	0.000
122	A	127	LEU	0	-0.015	-0.001	49.030	-0.001	-0.001	0.000	0.000	0.000
123	A	128	SER	0	0.099	0.040	51.411	0.001	0.001	0.000	0.000	0.000
124	A	129	GLN	0	0.048	-0.019	53.519	0.000	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.948	-0.953	53.097	-0.016	-0.016	0.000	0.000	0.000
126	A	131	GLN	0	0.086	0.043	47.493	0.001	0.001	0.000	0.000	0.000
127	A	132	PHE	0	-0.021	-0.010	51.284	0.000	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.969	0.962	53.660	0.014	0.014	0.000	0.000	0.000
129	A	134	GLU	-1	-0.967	-0.961	50.891	-0.015	-0.015	0.000	0.000	0.000
130	A	135	VAL	0	-0.037	-0.003	49.089	0.000	0.000	0.000	0.000	0.000
131	A	136	GLY	0	-0.022	-0.028	51.714	0.000	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.090	-0.028	52.681	0.000	0.000	0.000	0.000	0.000
133	A	138	THR	0	-0.022	-0.050	56.431	0.000	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.005	0.012	59.388	-0.001	-0.001	0.000	0.000	0.000
135	A	140	ASP	-1	-0.808	-0.889	61.956	-0.014	-0.014	0.000	0.000	0.000
136	A	141	LYS	1	0.843	0.926	62.231	0.017	0.017	0.000	0.000	0.000
137	A	142	LYS	1	0.902	0.977	62.409	0.012	0.012	0.000	0.000	0.000
138	A	143	ASN	0	-0.003	-0.043	56.870	0.000	0.000	0.000	0.000	0.000
139	A	144	TYR	0	0.020	0.014	57.162	-0.001	-0.001	0.000	0.000	0.000
140	A	145	GLY	0	-0.039	-0.021	56.476	0.001	0.001	0.000	0.000	0.000
141	A	146	LYS	1	0.850	0.942	53.801	0.016	0.016	0.000	0.000	0.000
142	A	147	ILE	0	0.007	0.017	47.996	-0.001	-0.001	0.000	0.000	0.000
143	A	148	VAL	0	-0.011	-0.005	48.274	0.001	0.001	0.000	0.000	0.000
144	A	149	GLU	-1	-0.833	-0.937	40.410	-0.037	-0.037	0.000	0.000	0.000
145	A	150	LEU	0	-0.047	-0.038	43.803	0.002	0.002	0.000	0.000	0.000
146	A	151	GLU	-1	-0.853	-0.939	37.802	-0.042	-0.042	0.000	0.000	0.000
147	A	152	GLY	0	-0.022	-0.017	40.713	0.003	0.003	0.000	0.000	0.000
148	A	153	GLU	-1	-0.881	-0.910	40.088	-0.042	-0.042	0.000	0.000	0.000
149	A	154	ILE	0	-0.018	-0.007	41.532	0.002	0.002	0.000	0.000	0.000
150	A	155	TYR	0	0.015	0.012	43.704	-0.001	-0.001	0.000	0.000	0.000
151	A	156	ASN	0	-0.008	-0.009	43.348	0.002	0.002	0.000	0.000	0.000
152	A	157	TRP	0	0.001	-0.012	47.192	-0.001	-0.001	0.000	0.000	0.000
153	A	158	TYR	0	-0.086	-0.079	42.470	0.001	0.001	0.000	0.000	0.000
154	A	159	ASP	-1	-0.820	-0.899	48.935	-0.030	-0.030	0.000	0.000	0.000
155	A	160	SER	0	0.037	-0.001	50.080	-0.001	-0.001	0.000	0.000	0.000
156	A	161	ILE	0	0.028	0.018	51.069	-0.001	-0.001	0.000	0.000	0.000
157	A	162	ASN	0	-0.111	-0.061	54.003	0.000	0.000	0.000	0.000	0.000
158	A	163	VAL	0	0.041	0.050	48.193	-0.001	-0.001	0.000	0.000	0.000
159	A	164	SER	0	-0.004	0.003	48.882	-0.001	-0.001	0.000	0.000	0.000
160	A	165	LYS	1	0.910	0.960	50.342	0.028	0.028	0.000	0.000	0.000
161	A	166	LYS	1	0.921	0.957	46.379	0.041	0.041	0.000	0.000	0.000
162	A	167	PRO	0	-0.032	-0.005	47.599	0.002	0.002	0.000	0.000	0.000
163	A	168	ASP	-1	-0.770	-0.850	50.720	-0.029	-0.029	0.000	0.000	0.000
164	A	169	ARG	1	0.843	0.900	44.536	0.041	0.041	0.000	0.000	0.000
165	A	170	GLU	-1	-0.822	-0.909	48.279	-0.025	-0.025	0.000	0.000	0.000
166	A	171	LEU	0	-0.007	0.011	43.221	-0.001	-0.001	0.000	0.000	0.000
167	A	172	LYN	0	-0.018	-0.001	45.595	0.003	0.003	0.000	0.000	0.000
168	A	173	VAL	0	-0.021	-0.017	45.000	-0.002	-0.002	0.000	0.000	0.000
169	A	174	SER	0	0.013	0.009	41.701	0.001	0.001	0.000	0.000	0.000
170	A	175	LYS	1	0.969	0.977	39.405	0.031	0.031	0.000	0.000	0.000
171	A	176	ILE	0	0.014	0.005	43.932	-0.002	-0.002	0.000	0.000	0.000
172	A	177	THR	0	0.007	0.009	43.743	0.002	0.002	0.000	0.000	0.000
173	A	178	VAL	0	-0.031	-0.016	46.288	-0.001	-0.001	0.000	0.000	0.000
174	A	179	LEU	0	-0.029	-0.012	44.005	0.001	0.001	0.000	0.000	0.000
175	A	180	SER	0	0.009	0.006	47.970	0.001	0.001	0.000	0.000	0.000
176	A	181	HIS	0	0.042	0.011	51.539	0.000	0.000	0.000	0.000	0.000
177	A	182	ARG	1	0.890	0.942	54.771	0.015	0.015	0.000	0.000	0.000
178	A	183	PRO	0	0.026	0.016	55.289	-0.001	-0.001	0.000	0.000	0.000
179	A	184	ASP	-1	-0.896	-0.955	54.404	-0.020	-0.020	0.000	0.000	0.000
180	A	185	GLY	0	0.042	0.015	51.764	0.000	0.000	0.000	0.000	0.000
181	A	186	LEU	0	0.032	0.028	49.969	-0.001	-0.001	0.000	0.000	0.000
182	A	187	HIS	0	0.019	0.005	47.570	-0.002	-0.002	0.000	0.000	0.000
183	A	188	PHE	0	0.055	0.016	45.795	-0.001	-0.001	0.000	0.000	0.000
184	A	189	GLU	-1	-0.903	-0.956	45.207	-0.028	-0.028	0.000	0.000	0.000
185	A	190	PHE	0	-0.007	-0.008	45.094	-0.002	-0.002	0.000	0.000	0.000
186	A	191	GLU	-1	-0.987	-0.973	41.121	-0.031	-0.031	0.000	0.000	0.000
187	A	192	GLN	0	0.030	0.013	40.735	-0.005	-0.005	0.000	0.000	0.000
188	A	193	TRP	0	-0.014	-0.021	40.739	-0.003	-0.003	0.000	0.000	0.000
189	A	194	LYS	1	0.939	0.979	38.234	0.033	0.033	0.000	0.000	0.000
190	A	195	LYS	1	0.922	0.977	35.603	0.038	0.038	0.000	0.000	0.000
191	A	196	ARG	1	0.766	0.874	36.001	0.038	0.038	0.000	0.000	0.000
192	A	197	MET	0	-0.013	-0.009	37.306	-0.004	-0.004	0.000	0.000	0.000
193	A	198	GLU	-1	-0.951	-0.975	33.455	-0.056	-0.056	0.000	0.000	0.000
194	A	199	PHE	0	0.020	0.009	30.253	-0.006	-0.006	0.000	0.000	0.000
195	A	200	ARG	1	0.886	0.920	32.575	0.051	0.051	0.000	0.000	0.000
196	A	201	LYS	1	0.879	0.935	33.528	0.054	0.054	0.000	0.000	0.000
197	A	202	ASN	0	0.006	-0.002	28.481	-0.004	-0.004	0.000	0.000	0.000
198	A	203	ASN	0	-0.065	-0.029	28.023	-0.014	-0.014	0.000	0.000	0.000
199	A	204	LEU	0	-0.002	0.015	29.902	-0.001	-0.001	0.000	0.000	0.000
200	A	205	VAL	0	-0.041	-0.005	33.021	0.001	0.001	0.000	0.000	0.000
201	A	206	GLU	-1	-0.922	-0.954	28.490	-0.112	-0.112	0.000	0.000	0.000
202	A	207	PRO	0	-0.044	-0.011	30.626	-0.002	-0.002	0.000	0.000	0.000
203	A	208	TRP	0	0.023	0.007	25.465	-0.003	-0.003	0.000	0.000	0.000
204	A	209	VAL	0	0.022	0.005	25.202	0.006	0.006	0.000	0.000	0.000
205	A	210	PHE	0	-0.030	-0.012	22.805	-0.015	-0.015	0.000	0.000	0.000
206	A	211	ILE	0	0.035	0.002	20.019	0.007	0.007	0.000	0.000	0.000
207	A	212	PRO	0	-0.048	-0.033	20.296	-0.022	-0.022	0.000	0.000	0.000
208	A	213	THR	0	-0.017	-0.001	15.149	-0.001	-0.001	0.000	0.000	0.000
209	A	214	NME	0	0.010	0.019	15.831	-0.042	-0.042	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )