FMO DATABASE

FMODB ID: ZY17N

Calculation Name: 1KUU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KUU

Chain ID: A

ChEMBL ID:

UniProt ID: O27099

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2280746.105598
FMO2-HF: Nuclear repulsion	2203870.30689
FMO2-HF: Total energy	-76875.798709
FMO2-MP2: Total energy	-77100.136185

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:1:MET)

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

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.
-11.836	-4.431	6.348	-4.221	-9.534	-0.029

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.015

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	3	LEU	0	0.068	0.034	3.588	-1.101	0.712	0.002	-0.687	-1.128	0.002
4	A	4	GLY	0	-0.019	0.003	5.556	0.506	0.506	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.856	0.926	8.776	-0.022	-0.022	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.011	0.009	7.512	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.024	-0.009	11.121	0.060	0.060	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.028	0.009	13.368	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.014	-0.005	15.304	0.039	0.039	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.037	0.018	18.076	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.847	0.909	20.331	0.174	0.174	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.007	0.005	19.303	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.041	-0.042	22.778	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.024	-0.014	23.207	0.027	0.027	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.081	0.050	25.913	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.088	-0.032	23.844	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.006	0.001	16.680	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.018	0.002	19.677	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.012	0.007	15.975	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.022	-0.011	15.262	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.831	0.903	6.587	1.735	1.735	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.009	0.009	12.787	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.068	0.025	8.661	-0.163	-0.163	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.055	-0.024	10.691	0.145	0.145	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.944	0.968	5.761	-2.042	-2.042	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.024	-0.005	12.532	0.039	0.039	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.038	0.026	15.962	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.038	0.007	15.072	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.035	0.006	16.802	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.814	0.889	16.006	0.154	0.154	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.019	-0.021	19.592	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.005	-0.027	19.386	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.018	0.019	22.223	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.002	-0.002	26.012	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.041	-0.031	27.282	0.014	0.014	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.825	-0.905	30.392	-0.115	-0.115	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.908	-0.948	30.767	-0.111	-0.111	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.804	0.877	27.731	0.116	0.116	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.020	0.007	22.949	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.004	0.008	24.160	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.002	0.002	19.170	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.004	-0.015	22.126	0.025	0.025	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.023	-0.022	23.022	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.015	0.023	22.501	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.926	-0.967	25.165	-0.077	-0.077	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.033	-0.021	28.381	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.017	-0.009	24.853	0.019	0.019	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.814	-0.911	26.440	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.916	0.935	28.604	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.794	-0.879	23.439	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.017	0.009	25.034	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.057	-0.025	26.059	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.772	0.874	24.046	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.004	0.000	18.602	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.052	0.033	23.084	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.031	-0.008	19.086	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.082	-0.037	18.962	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.010	0.002	20.605	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.025	0.001	17.667	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.020	0.008	23.584	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.061	0.002	19.391	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.031	0.008	20.289	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.765	0.858	23.416	0.123	0.123	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.026	-0.004	26.719	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.010	-0.019	29.374	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.026	0.028	32.425	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.780	-0.886	33.156	-0.120	-0.120	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.041	-0.013	28.474	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.009	0.016	25.347	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.014	-0.028	24.177	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.004	0.005	18.360	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.011	-0.039	18.820	0.017	0.017	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.054	0.030	15.568	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.026	0.007	17.436	0.018	0.018	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.031	0.005	20.805	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.010	0.011	19.353	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.020	0.016	22.705	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.781	-0.858	24.487	-0.110	-0.110	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.049	-0.027	27.362	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.001	0.009	23.619	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.014	0.003	27.844	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.788	-0.890	29.427	-0.078	-0.078	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.887	0.942	30.988	0.056	0.056	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.018	0.012	29.566	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.015	0.004	32.690	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.087	-0.040	35.336	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.000	0.007	36.221	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.102	-0.033	32.301	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.016	-0.014	31.469	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.083	0.027	27.085	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.864	0.924	26.883	0.054	0.054	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.783	-0.865	27.497	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.004	0.007	28.888	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.029	0.021	22.663	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.009	0.004	25.387	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.026	-0.018	26.660	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.006	-0.022	26.084	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.022	-0.008	20.683	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.024	-0.011	24.003	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.048	-0.018	26.442	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.058	-0.028	24.384	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.807	-0.871	22.763	0.029	0.029	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.002	-0.004	18.007	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.861	-0.939	17.892	-0.063	-0.063	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.793	0.896	18.780	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.798	-0.878	16.022	0.098	0.098	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.945	-0.974	16.142	0.238	0.238	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.080	-0.034	10.710	0.056	0.056	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.057	-0.021	14.121	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.001	-0.028	13.411	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.028	0.019	12.629	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.751	0.884	15.393	0.019	0.019	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.001	0.003	12.854	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.001	-0.023	16.978	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.006	0.005	18.913	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.009	0.001	20.808	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.001	-0.001	22.266	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.002	0.006	26.078	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.032	0.017	29.114	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.007	0.010	31.418	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.920	-0.933	28.470	-0.095	-0.095	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.066	0.023	23.425	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.053	-0.024	23.430	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.052	0.023	15.717	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.016	-0.014	19.313	0.024	0.024	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.007	0.005	13.738	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.035	-0.007	18.012	0.017	0.017	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.005	-0.045	14.946	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.004	-0.003	17.536	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.890	-0.911	16.594	0.133	0.133	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.024	-0.010	19.679	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.027	-0.005	20.183	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.030	0.000	18.445	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.010	-0.014	20.831	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.045	-0.016	20.442	0.010	0.010	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.846	0.890	22.738	0.088	0.088	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.003	-0.002	19.918	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.024	-0.004	19.398	0.014	0.014	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.956	-0.991	22.003	-0.139	-0.139	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.986	-0.985	20.562	-0.145	-0.145	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.029	-0.034	16.479	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.023	0.006	16.082	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.006	0.002	14.455	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.029	-0.019	7.231	-0.084	-0.084	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.013	0.017	11.378	0.063	0.063	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.017	-0.038	7.698	-0.111	-0.111	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.002	0.010	9.860	0.076	0.076	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.025	-0.024	6.273	0.192	0.192	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.875	-0.949	2.384	-1.103	-0.205	0.383	-0.450	-0.832	-0.004
150	A	150	GLN	0	-0.043	-0.001	5.829	0.332	0.332	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.004	-0.008	8.192	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.921	-0.967	11.202	0.079	0.079	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.034	-0.017	12.358	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.016	0.025	10.637	0.049	0.049	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.004	-0.008	12.600	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.027	-0.041	10.138	-0.049	-0.049	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.826	-0.888	12.592	-0.325	-0.325	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.018	-0.016	13.491	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.796	0.883	15.330	0.459	0.459	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.025	0.009	17.424	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.032	-0.011	20.089	0.022	0.022	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.010	-0.009	22.916	0.019	0.019	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.014	0.011	22.159	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.870	-0.959	20.921	-0.289	-0.289	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.842	-0.883	19.571	-0.358	-0.358	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.003	0.005	17.604	-0.064	-0.064	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.005	-0.006	16.228	-0.067	-0.067	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.770	-0.890	15.607	-0.580	-0.580	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.028	-0.007	11.729	-0.121	-0.121	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.017	0.000	11.335	-0.153	-0.153	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.044	-0.028	10.518	-0.195	-0.195	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.794	0.879	10.607	0.444	0.444	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.000	0.020	10.998	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.002	-0.009	9.428	-0.192	-0.192	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.821	-0.899	5.300	-1.216	-1.216	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.010	-0.002	4.836	-1.146	-1.058	-0.001	-0.001	-0.086	0.000
177	A	177	ALA	0	-0.027	0.008	6.446	-0.210	-0.210	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.028	-0.010	2.403	-0.184	0.028	1.266	-0.417	-1.061	-0.001
179	A	179	PHE	0	0.008	0.017	2.310	-7.475	-3.891	3.709	-2.360	-4.934	-0.025
180	A	180	THR	0	0.006	-0.013	2.411	1.409	2.140	0.990	-0.297	-1.424	-0.001
181	A	181	HIS	0	-0.019	-0.009	4.800	0.088	0.167	-0.001	-0.009	-0.069	0.000
182	A	182	PRO	0	0.075	0.043	7.836	0.106	0.106	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.071	-0.025	10.271	0.130	0.130	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.016	-0.027	14.017	0.018	0.018	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.013	-0.005	14.747	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.026	0.012	16.756	0.049	0.049	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.027	-0.018	18.443	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.016	0.015	20.617	0.030	0.030	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.008	-0.020	22.085	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.022	0.006	24.910	0.018	0.018	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.809	-0.920	27.882	-0.174	-0.174	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.023	0.000	29.219	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-1.022	-0.996	32.230	-0.110	-0.110	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.015	-0.014	32.344	0.009	0.009	0.000	0.000	0.000	0.000
195	A	195	TRP	0	-0.081	-0.047	24.736	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.006	0.015	28.012	0.011	0.011	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.011	-0.023	25.350	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.007	-0.002	23.240	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.033	-0.016	20.946	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.860	0.912	17.894	0.364	0.364	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.698	-0.787	18.229	-0.303	-0.303	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.025	0.000	11.598	-0.015	-0.015	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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