FMO DATABASE

FMODB ID: 8J1VY

Calculation Name: 1WJ9-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WJ9

Chain ID: A

ChEMBL ID:

UniProt ID: Q53WG9

Base Structure: X-ray

Registration Date: 2021-09-06

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	192
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2101782.78667
FMO2-HF: Nuclear repulsion	2028427.776315
FMO2-HF: Total energy	-73355.010355
FMO2-MP2: Total energy	-73574.647796

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.
11.005	27.897	25.524	-14.521	-27.897	-0.158

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 : 1 / q_Mulliken : 0.732 / q_NPA : 0.881

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	-0.016	-0.007	3.777	4.634	6.208	-0.001	-0.630	-0.943	-0.002
4	A	4	THR	0	0.054	0.027	5.578	2.796	2.796	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.921	0.968	9.097	21.188	21.188	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.043	0.029	12.126	0.631	0.631	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.005	0.009	14.869	0.176	0.176	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.016	0.000	17.248	0.341	0.341	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.077	0.042	20.311	0.685	0.685	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.012	-0.008	23.914	0.167	0.167	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.039	0.030	26.402	0.421	0.421	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.021	0.027	24.801	0.373	0.373	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.970	0.975	26.737	9.933	9.933	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.027	0.001	24.451	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.080	0.038	22.343	-0.310	-0.310	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.873	0.925	23.011	9.894	9.894	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.806	0.902	23.322	12.383	12.383	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.741	-0.856	20.139	-13.870	-13.870	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.049	-0.029	20.096	-0.310	-0.310	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.016	0.006	22.225	0.043	0.043	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.031	0.017	23.437	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.060	0.016	19.159	-0.471	-0.471	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.014	0.010	18.858	-0.744	-0.744	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.902	-0.946	20.067	-12.482	-12.482	0.000	0.000	0.000	0.000
25	A	25	MET	0	0.021	0.026	16.169	-0.528	-0.528	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.026	0.029	12.167	-0.811	-0.811	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.907	0.974	15.925	11.860	11.860	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.045	-0.047	17.687	-0.155	-0.155	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.011	-0.013	12.380	-0.649	-0.649	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.029	-0.035	13.364	-1.523	-1.523	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.923	0.966	14.309	14.166	14.166	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.026	0.035	12.201	0.197	0.197	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.001	0.003	8.305	-1.474	-1.474	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.015	0.008	11.708	-0.231	-0.231	0.000	0.000	0.000	0.000
35	A	35	ARG	1	1.033	1.022	14.628	16.852	16.852	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.004	-0.001	9.784	0.160	0.160	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.067	-0.045	11.128	-0.131	-0.131	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.976	-0.967	13.167	-14.791	-14.791	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.919	-0.968	14.358	-18.645	-18.645	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.018	0.002	13.704	-0.272	-0.272	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.886	0.944	10.114	23.933	23.933	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.699	-0.825	6.452	-44.572	-44.572	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.821	0.897	5.934	28.241	28.241	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.028	0.034	6.107	-3.398	-3.398	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.051	-0.026	5.842	3.182	3.182	0.000	0.000	0.000	0.000
46	A	46	TRP	0	0.001	-0.002	8.273	-1.633	-1.633	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.795	0.868	10.588	22.053	22.053	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.047	0.046	13.248	-0.483	-0.483	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.791	-0.879	13.539	-18.653	-18.653	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.041	-0.026	17.051	0.646	0.646	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.024	0.022	20.579	-0.178	-0.178	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.966	0.984	21.786	13.115	13.115	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.031	0.010	25.287	0.076	0.076	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.007	-0.007	27.905	-0.097	-0.097	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.963	-0.963	25.123	-10.818	-10.818	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.013	-0.007	22.633	-0.213	-0.213	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.001	0.006	20.484	-0.438	-0.438	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.006	0.004	14.985	-0.467	-0.467	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.008	-0.004	12.793	0.089	0.089	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.064	-0.016	8.505	-0.649	-0.649	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.018	-0.009	8.059	0.399	0.399	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.017	-0.034	2.599	-3.945	-2.196	2.639	-1.124	-3.264	-0.013
63	A	63	THR	0	-0.009	0.000	3.974	3.577	3.859	0.000	-0.065	-0.217	0.000
64	A	64	LEU	0	-0.087	-0.076	2.340	-25.697	-22.006	3.063	-3.259	-3.496	-0.034
65	A	65	THR	0	-0.069	-0.042	3.329	-7.098	-6.646	0.012	-0.145	-0.319	-0.002
66	A	66	GLU	-1	-0.926	-0.964	5.754	-32.594	-32.594	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.053	-0.020	6.892	2.903	2.903	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.784	-0.876	9.776	-18.231	-18.231	0.000	0.000	0.000	0.000
69	A	69	TRP	0	-0.022	-0.062	9.841	1.544	1.544	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.058	-0.027	15.123	1.297	1.297	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.020	-0.004	16.246	0.891	0.891	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.116	-0.054	15.963	0.424	0.424	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.885	-0.932	19.818	-12.419	-12.419	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.895	-0.950	22.664	-11.477	-11.477	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.025	-0.020	24.262	0.341	0.341	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.098	-0.063	17.903	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.001	-0.028	18.341	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.016	0.037	19.138	0.205	0.205	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.018	-0.008	14.144	-0.758	-0.758	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.063	-0.025	13.912	0.337	0.337	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.011	-0.006	13.000	-1.403	-1.403	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.009	0.013	8.817	-0.960	-0.960	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.951	0.974	8.134	27.227	27.227	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.037	0.031	4.864	-6.516	-6.516	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.003	-0.020	2.299	5.799	8.435	3.921	-1.903	-4.654	-0.008
86	A	86	HIS	0	0.026	-0.006	1.999	-58.636	-53.733	8.153	-6.415	-6.641	-0.090
87	A	87	PRO	0	-0.023	0.004	2.713	8.068	8.825	0.596	-0.251	-1.102	-0.001
88	A	88	ALA	0	0.078	0.040	5.607	0.482	0.482	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.028	-0.024	5.334	1.841	1.841	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.912	0.952	9.291	21.583	21.583	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.043	0.013	12.918	-0.095	-0.095	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.042	0.037	15.310	0.395	0.395	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.019	-0.001	10.678	-0.123	-0.123	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.959	0.975	13.730	12.502	12.502	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.049	-0.020	8.950	-0.653	-0.653	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.894	0.947	13.178	17.635	17.635	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.011	-0.013	11.550	-1.551	-1.551	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.842	0.904	12.021	17.549	17.549	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.036	-0.012	11.383	-1.470	-1.470	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.915	0.970	13.623	15.978	15.978	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.003	-0.013	14.708	-0.883	-0.883	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.056	0.032	16.613	0.701	0.701	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.022	-0.024	19.244	-0.236	-0.236	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.057	0.034	20.324	0.640	0.640	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.908	0.953	20.075	11.265	11.265	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.951	0.953	20.168	11.866	11.866	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.042	0.020	19.906	0.081	0.081	0.000	0.000	0.000	0.000
108	A	108	NME	0	0.029	0.039	22.815	0.325	0.325	0.000	0.000	0.000	0.000
109	A	116	ACE	0	0.077	0.031	34.732	0.021	0.021	0.000	0.000	0.000	0.000
110	A	117	LYS	1	0.912	0.948	30.789	8.765	8.765	0.000	0.000	0.000	0.000
111	A	118	THR	0	0.151	0.078	28.431	-0.333	-0.333	0.000	0.000	0.000	0.000
112	A	119	PRO	0	0.042	0.015	27.301	-0.349	-0.349	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.043	0.004	26.198	-0.323	-0.323	0.000	0.000	0.000	0.000
114	A	121	GLU	-1	-0.949	-0.965	26.374	-9.628	-9.628	0.000	0.000	0.000	0.000
115	A	122	LYS	1	0.792	0.893	23.120	10.177	10.177	0.000	0.000	0.000	0.000
116	A	123	VAL	0	0.026	0.014	21.773	-0.573	-0.573	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.061	0.039	21.517	-0.392	-0.392	0.000	0.000	0.000	0.000
118	A	125	TRP	0	-0.069	-0.031	16.275	-0.496	-0.496	0.000	0.000	0.000	0.000
119	A	126	LEU	0	-0.035	-0.025	15.344	-0.606	-0.606	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.894	-0.948	17.156	-12.498	-12.498	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.975	0.990	18.218	11.748	11.748	0.000	0.000	0.000	0.000
122	A	129	ARG	1	0.823	0.924	15.221	13.447	13.447	0.000	0.000	0.000	0.000
123	A	130	LEU	0	0.017	0.003	12.257	-0.987	-0.987	0.000	0.000	0.000	0.000
124	A	131	GLU	-1	-0.898	-0.933	13.776	-13.392	-13.392	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-1.011	-1.015	15.865	-13.893	-13.893	0.000	0.000	0.000	0.000
126	A	133	GLY	0	-0.076	-0.033	11.853	-0.533	-0.533	0.000	0.000	0.000	0.000
127	A	134	GLY	0	0.008	0.017	10.639	-1.530	-1.530	0.000	0.000	0.000	0.000
128	A	135	PHE	0	-0.008	-0.014	6.792	-0.674	-0.674	0.000	0.000	0.000	0.000
129	A	136	ARG	1	0.987	0.993	12.836	13.892	13.892	0.000	0.000	0.000	0.000
130	A	137	LEU	0	0.030	0.018	16.156	-0.493	-0.493	0.000	0.000	0.000	0.000
131	A	138	LEU	0	-0.026	-0.008	17.664	0.397	0.397	0.000	0.000	0.000	0.000
132	A	139	GLU	-1	-0.906	-0.953	19.847	-10.644	-10.644	0.000	0.000	0.000	0.000
133	A	140	GLY	0	-0.027	-0.022	23.602	0.002	0.002	0.000	0.000	0.000	0.000
134	A	141	GLU	-1	-0.955	-0.979	25.915	-8.747	-8.747	0.000	0.000	0.000	0.000
135	A	142	ARG	1	0.919	0.950	28.363	9.401	9.401	0.000	0.000	0.000	0.000
136	A	143	GLY	0	0.037	0.039	27.187	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	144	PRO	0	0.040	0.015	22.234	-0.241	-0.241	0.000	0.000	0.000	0.000
138	A	145	TRP	0	0.006	0.012	20.102	0.093	0.093	0.000	0.000	0.000	0.000
139	A	146	VAL	0	-0.056	-0.049	18.927	-0.804	-0.804	0.000	0.000	0.000	0.000
140	A	147	GLN	0	-0.014	0.003	20.883	0.405	0.405	0.000	0.000	0.000	0.000
141	A	148	ILE	0	-0.012	-0.011	21.230	-0.595	-0.595	0.000	0.000	0.000	0.000
142	A	149	LEU	0	-0.022	-0.003	20.000	0.411	0.411	0.000	0.000	0.000	0.000
143	A	150	GLN	0	0.006	-0.011	22.183	-0.182	-0.182	0.000	0.000	0.000	0.000
144	A	151	ASP	-1	-0.824	-0.902	22.828	-11.307	-11.307	0.000	0.000	0.000	0.000
145	A	152	THR	0	0.014	0.012	23.633	0.497	0.497	0.000	0.000	0.000	0.000
146	A	153	PHE	0	0.017	0.001	24.931	-0.240	-0.240	0.000	0.000	0.000	0.000
147	A	154	LEU	0	-0.047	-0.021	19.465	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	155	GLU	-1	-0.891	-0.948	24.201	-9.658	-9.658	0.000	0.000	0.000	0.000
149	A	156	NME	0	-0.026	-0.007	24.167	-0.081	-0.081	0.000	0.000	0.000	0.000
150	A	169	ACE	0	-0.003	-0.010	29.064	0.035	0.035	0.000	0.000	0.000	0.000
151	A	170	GLN	0	0.036	0.011	27.651	-0.136	-0.136	0.000	0.000	0.000	0.000
152	A	171	VAL	0	-0.031	0.006	21.345	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	172	GLN	0	0.008	0.009	23.763	0.078	0.078	0.000	0.000	0.000	0.000
154	A	173	ALA	0	-0.001	-0.005	20.362	-0.635	-0.635	0.000	0.000	0.000	0.000
155	A	174	VAL	0	0.005	-0.001	20.032	0.400	0.400	0.000	0.000	0.000	0.000
156	A	175	LEU	0	-0.056	-0.029	16.764	-0.913	-0.913	0.000	0.000	0.000	0.000
157	A	176	PHE	0	0.018	-0.001	16.750	0.646	0.646	0.000	0.000	0.000	0.000
158	A	177	GLU	-1	-0.814	-0.916	16.650	-15.580	-15.580	0.000	0.000	0.000	0.000
159	A	178	GLY	0	0.041	0.018	16.568	0.877	0.877	0.000	0.000	0.000	0.000
160	A	179	ARG	1	0.888	0.955	15.966	13.193	13.193	0.000	0.000	0.000	0.000
161	A	180	LEU	0	0.010	0.014	10.946	0.447	0.447	0.000	0.000	0.000	0.000
162	A	181	GLU	-1	-0.890	-0.966	14.237	-13.965	-13.965	0.000	0.000	0.000	0.000
163	A	182	VAL	0	-0.017	-0.007	9.754	-0.415	-0.415	0.000	0.000	0.000	0.000
164	A	183	VAL	0	-0.028	-0.005	12.419	0.962	0.962	0.000	0.000	0.000	0.000
165	A	184	ASP	-1	-0.857	-0.947	13.021	-17.789	-17.789	0.000	0.000	0.000	0.000
166	A	185	PRO	0	0.011	-0.007	9.780	-1.159	-1.159	0.000	0.000	0.000	0.000
167	A	186	GLU	-1	-0.859	-0.924	8.344	-28.720	-28.720	0.000	0.000	0.000	0.000
168	A	187	ARG	1	0.919	0.962	8.516	14.727	14.727	0.000	0.000	0.000	0.000
169	A	188	ALA	0	0.009	0.024	8.004	-0.974	-0.974	0.000	0.000	0.000	0.000
170	A	189	LEU	0	0.033	0.004	2.572	-3.627	-3.473	1.025	-0.120	-1.059	-0.002
171	A	190	ALA	0	-0.024	-0.018	4.287	-3.246	-3.059	0.001	-0.030	-0.158	0.000
172	A	191	THR	0	-0.053	-0.050	6.682	0.075	0.075	0.000	0.000	0.000	0.000
173	A	192	LEU	0	-0.023	0.008	2.823	-1.186	-0.092	0.475	-0.324	-1.246	-0.003
174	A	193	ARG	1	0.978	0.995	2.280	39.997	40.614	5.590	-1.733	-4.474	-0.003
175	A	194	ARG	1	0.897	0.965	3.925	22.911	21.707	0.050	1.478	-0.324	0.000
176	A	195	GLY	0	0.102	0.048	7.241	1.295	1.295	0.000	0.000	0.000	0.000
177	A	196	VAL	0	-0.083	-0.059	8.637	1.100	1.100	0.000	0.000	0.000	0.000
178	A	197	GLY	0	0.025	0.009	11.924	0.584	0.584	0.000	0.000	0.000	0.000
179	A	198	PRO	0	-0.038	-0.022	14.415	-1.015	-1.015	0.000	0.000	0.000	0.000
180	A	199	GLY	0	0.087	0.026	16.486	-0.086	-0.086	0.000	0.000	0.000	0.000
181	A	200	LYS	1	0.814	0.917	10.645	20.819	20.819	0.000	0.000	0.000	0.000
182	A	201	ALA	0	-0.023	0.002	12.774	-0.940	-0.940	0.000	0.000	0.000	0.000
183	A	202	LEU	0	-0.020	-0.022	15.201	0.627	0.627	0.000	0.000	0.000	0.000
184	A	203	GLY	0	0.048	0.034	14.028	0.519	0.519	0.000	0.000	0.000	0.000
185	A	204	LEU	0	-0.066	-0.028	14.653	0.298	0.298	0.000	0.000	0.000	0.000
186	A	205	GLY	0	0.000	0.000	11.937	-0.902	-0.902	0.000	0.000	0.000	0.000
187	A	206	LEU	0	0.005	0.007	6.311	-0.950	-0.950	0.000	0.000	0.000	0.000
188	A	207	LEU	0	-0.010	0.003	7.873	1.338	1.338	0.000	0.000	0.000	0.000
189	A	208	SER	0	0.001	0.002	7.033	-1.988	-1.988	0.000	0.000	0.000	0.000
190	A	209	VAL	0	0.027	0.007	6.343	1.915	1.915	0.000	0.000	0.000	0.000
191	A	210	ALA	0	-0.031	-0.023	8.924	-1.695	-1.695	0.000	0.000	0.000	0.000
192	A	211	PRO	-1	-0.815	-0.884	11.194	-16.099	-16.099	0.000	0.000	0.000	0.000

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