FMO DATABASE

FMODB ID: 76MKK

Calculation Name: 3CEU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CEU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8AA18

Base Structure: X-ray

Registration Date: 2023-09-22

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2384200.230221
FMO2-HF: Nuclear repulsion	2303351.271258
FMO2-HF: Total energy	-80848.958963
FMO2-MP2: Total energy	-81084.610559

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.
-23.672	-13.826	22.297	-9.039	-23.106	-0.064

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 : -0.022 / q_NPA : 0.023

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	-0.009	0.004	2.716	-2.073	1.360	0.564	-2.010	-1.988	-0.005
4	A	4	ILE	0	-0.032	-0.009	5.059	0.160	0.272	-0.001	-0.011	-0.099	0.000
5	A	5	VAL	0	0.025	0.014	8.239	0.017	0.017	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.016	-0.006	10.878	0.095	0.095	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.046	0.035	13.734	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.044	0.014	16.989	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.040	-0.032	19.184	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.068	0.043	21.645	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.006	0.001	23.316	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.005	0.003	20.546	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.012	-0.006	25.880	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.896	-0.958	24.954	-0.286	-0.286	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.777	-0.857	20.624	-0.314	-0.314	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.767	-0.893	21.147	-0.308	-0.308	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.862	0.925	22.473	0.248	0.248	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.015	0.021	17.617	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.003	-0.005	17.474	-0.062	-0.062	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.037	-0.033	17.938	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.018	0.013	19.315	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.016	0.005	13.141	-0.064	-0.064	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.019	-0.023	14.132	-0.118	-0.118	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.906	-0.941	15.966	-0.472	-0.472	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.826	-0.879	14.023	-0.808	-0.808	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.021	-0.009	12.246	-0.178	-0.178	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.060	-0.038	9.984	-0.336	-0.336	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.798	-0.886	6.768	-2.201	-2.201	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.016	-0.011	9.580	0.257	0.257	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.020	0.027	11.172	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.007	-0.006	12.855	0.084	0.084	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.018	0.015	15.407	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.944	0.963	17.333	0.155	0.155	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.737	0.846	19.914	0.228	0.228	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.007	-0.010	22.268	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.900	-0.946	25.355	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.033	0.001	27.280	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.008	-0.013	29.219	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.065	0.034	29.404	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	40	MET	0	0.055	0.031	29.746	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.041	-0.024	28.441	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.036	0.013	25.759	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.825	-0.881	26.667	-0.121	-0.121	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.920	0.974	29.147	0.144	0.144	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.008	0.007	21.804	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.001	-0.015	22.442	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.048	-0.039	25.436	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.063	-0.021	27.201	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.025	0.015	20.550	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.017	0.001	22.498	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.871	-0.939	22.750	-0.218	-0.218	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.763	0.881	21.337	0.405	0.405	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.003	-0.013	18.222	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	54	HIS	1	0.871	0.948	18.724	0.225	0.225	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.992	0.999	18.170	0.305	0.305	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.804	0.891	10.564	0.940	0.940	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.003	0.009	14.889	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.009	0.022	14.942	0.044	0.044	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.024	-0.024	17.604	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.001	-0.004	16.481	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.724	-0.838	21.121	-0.072	-0.072	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.025	-0.022	24.784	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.023	0.001	22.858	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.017	-0.012	26.312	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.012	-0.009	25.903	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.753	0.879	22.487	0.049	0.049	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.785	-0.887	24.790	-0.072	-0.072	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.970	-0.977	27.638	-0.095	-0.095	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.007	-0.005	25.723	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.032	-0.010	24.133	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.055	-0.026	20.799	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.059	-0.019	13.445	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.022	0.005	18.610	0.034	0.034	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.023	0.004	19.408	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.807	0.895	14.626	-0.090	-0.090	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.036	0.031	18.932	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.101	-0.077	20.350	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.021	-0.003	22.617	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.832	0.926	21.813	0.038	0.038	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.026	-0.011	25.028	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.027	0.017	24.801	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.019	0.002	25.629	0.017	0.017	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.908	-0.953	24.104	0.055	0.055	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.046	-0.025	26.457	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.014	-0.024	29.394	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.895	-0.937	30.989	0.026	0.026	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.063	-0.048	21.170	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.051	0.022	25.428	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.015	-0.012	21.968	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.008	0.021	13.392	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.070	0.043	18.129	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.020	-0.010	14.677	0.034	0.034	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.004	0.013	15.962	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.015	0.007	15.322	0.044	0.044	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.046	0.009	15.379	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	96	HIS	0	-0.032	-0.040	15.555	0.022	0.022	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.070	0.036	17.655	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.060	0.023	15.564	0.036	0.036	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.759	-0.853	17.274	0.362	0.362	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.787	-0.874	18.808	0.248	0.248	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.020	0.001	13.013	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.818	0.896	16.197	-0.349	-0.349	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.066	-0.046	18.113	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.828	0.876	18.658	-0.304	-0.304	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.800	0.883	12.441	-0.936	-0.936	0.000	0.000	0.000	0.000
106	A	106	HIS	0	0.015	-0.011	15.393	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.064	-0.010	17.706	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.062	0.036	16.233	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.823	-0.896	14.387	0.149	0.149	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.026	-0.032	10.279	0.050	0.050	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.002	-0.002	11.614	-0.103	-0.103	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.025	-0.018	10.789	0.150	0.150	0.000	0.000	0.000	0.000
113	A	113	MET	0	0.007	0.020	10.600	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.017	0.006	10.809	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	PRO	0	-0.013	-0.001	13.051	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.002	-0.020	8.098	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.085	-0.087	6.749	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	127	SER	0	0.017	0.021	15.122	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	128	THR	0	-0.064	-0.050	15.775	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	129	TYR	0	-0.054	-0.014	13.728	0.057	0.057	0.000	0.000	0.000	0.000
121	A	130	THR	0	-0.027	-0.017	16.151	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	131	ALA	0	0.031	-0.004	13.677	0.064	0.064	0.000	0.000	0.000	0.000
123	A	132	GLU	-1	-0.802	-0.887	14.667	0.512	0.512	0.000	0.000	0.000	0.000
124	A	133	GLU	-1	-0.813	-0.903	16.382	0.454	0.454	0.000	0.000	0.000	0.000
125	A	134	LEU	0	0.014	0.014	10.038	0.045	0.045	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.913	0.938	13.256	-0.416	-0.416	0.000	0.000	0.000	0.000
127	A	136	GLU	-1	-0.866	-0.903	14.606	0.591	0.591	0.000	0.000	0.000	0.000
128	A	137	ALA	0	0.006	-0.003	14.028	0.006	0.006	0.000	0.000	0.000	0.000
129	A	138	GLN	0	-0.009	0.001	9.479	-0.202	-0.202	0.000	0.000	0.000	0.000
130	A	139	LYS	1	0.763	0.848	12.707	-0.641	-0.641	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.015	-0.015	15.722	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	141	LYS	1	0.849	0.937	12.941	-1.131	-1.131	0.000	0.000	0.000	0.000
133	A	142	ILE	0	0.014	0.019	14.153	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	143	ILE	0	-0.034	-0.015	8.218	-0.094	-0.094	0.000	0.000	0.000	0.000
135	A	144	ASP	-1	-0.781	-0.888	8.457	1.089	1.089	0.000	0.000	0.000	0.000
136	A	145	SER	0	0.015	-0.010	6.212	0.207	0.207	0.000	0.000	0.000	0.000
137	A	146	LYS	1	0.804	0.911	7.292	-0.669	-0.669	0.000	0.000	0.000	0.000
138	A	147	VAL	0	-0.025	-0.015	8.229	-0.232	-0.232	0.000	0.000	0.000	0.000
139	A	148	MET	0	-0.031	0.006	6.208	0.623	0.623	0.000	0.000	0.000	0.000
140	A	149	ALA	0	0.036	0.032	5.105	-0.606	-0.606	0.000	0.000	0.000	0.000
141	A	150	LEU	0	0.020	-0.009	7.074	-0.280	-0.280	0.000	0.000	0.000	0.000
142	A	151	GLY	0	0.027	0.000	9.363	0.042	0.042	0.000	0.000	0.000	0.000
143	A	152	GLY	0	0.039	0.013	10.167	0.027	0.027	0.000	0.000	0.000	0.000
144	A	153	ILE	0	-0.055	-0.003	4.900	0.016	0.016	0.000	0.000	0.000	0.000
145	A	154	ASN	0	-0.041	-0.058	7.504	0.023	0.023	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.788	-0.884	7.061	-1.039	-1.039	0.000	0.000	0.000	0.000
147	A	156	ASP	-1	-0.883	-0.909	8.228	-0.616	-0.616	0.000	0.000	0.000	0.000
148	A	157	ASN	0	0.003	-0.002	6.837	-0.147	-0.147	0.000	0.000	0.000	0.000
149	A	158	LEU	0	-0.020	-0.009	2.414	-0.578	-0.221	1.838	-0.358	-1.837	-0.002
150	A	159	LEU	0	0.017	-0.001	2.610	-2.951	-2.363	2.123	-1.077	-1.635	-0.016
151	A	160	GLU	-1	-0.811	-0.873	4.830	1.221	1.320	-0.001	-0.004	-0.094	0.000
152	A	161	ILE	0	-0.024	-0.006	2.544	-0.451	-0.059	2.532	-0.725	-2.199	0.000
153	A	162	LYS	1	0.876	0.908	2.624	-5.645	-3.168	4.266	-1.848	-4.895	0.000
154	A	163	ASP	-1	-0.885	-0.936	4.059	1.120	0.599	0.098	0.716	-0.291	0.000
155	A	164	PHE	0	-0.046	-0.024	7.191	-0.279	-0.279	0.000	0.000	0.000	0.000
156	A	165	GLY	0	-0.028	-0.014	5.990	-0.378	-0.378	0.000	0.000	0.000	0.000
157	A	166	PHE	0	-0.047	-0.030	4.251	-1.113	-0.762	0.012	-0.078	-0.286	0.000
158	A	167	GLY	0	0.016	0.012	3.322	-0.109	1.292	0.078	-0.568	-0.911	-0.004
159	A	168	GLY	0	0.003	-0.007	2.183	-3.777	-3.302	4.877	-2.764	-2.587	-0.009
160	A	169	ALA	0	0.000	0.012	2.424	2.505	0.334	2.159	2.306	-2.295	-0.001
161	A	170	VAL	0	-0.021	-0.004	4.231	-1.091	-1.057	0.006	-0.005	-0.036	0.000
162	A	171	VAL	0	0.010	0.002	6.278	0.017	0.017	0.000	0.000	0.000	0.000
163	A	172	LEU	0	0.019	-0.004	9.028	0.062	0.062	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.027	0.016	12.764	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	174	ASP	-1	-0.761	-0.875	10.513	-0.850	-0.850	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.042	-0.005	10.748	-0.081	-0.081	0.000	0.000	0.000	0.000
167	A	176	TRP	0	0.020	-0.026	13.149	0.027	0.027	0.000	0.000	0.000	0.000
168	A	177	ASN	0	-0.033	-0.004	16.320	0.032	0.032	0.000	0.000	0.000	0.000
169	A	178	LYS	1	0.787	0.870	13.873	0.643	0.643	0.000	0.000	0.000	0.000
170	A	179	PHE	0	0.007	-0.001	18.232	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	180	ASP	-1	-0.896	-0.924	21.269	-0.246	-0.246	0.000	0.000	0.000	0.000
172	A	181	ALA	0	-0.010	-0.012	24.479	0.012	0.012	0.000	0.000	0.000	0.000
173	A	182	CYS	0	-0.083	-0.058	26.514	0.015	0.015	0.000	0.000	0.000	0.000
174	A	183	LEU	0	-0.030	0.006	27.879	0.016	0.016	0.000	0.000	0.000	0.000
175	A	184	ASP	-1	-0.842	-0.914	23.782	-0.308	-0.308	0.000	0.000	0.000	0.000
176	A	185	GLN	0	-0.070	-0.039	26.998	0.015	0.015	0.000	0.000	0.000	0.000
177	A	186	ASN	0	-0.015	-0.018	24.405	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	187	TYR	0	0.078	0.032	20.177	0.007	0.007	0.000	0.000	0.000	0.000
179	A	188	LEU	0	-0.010	0.001	19.854	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	189	ALA	0	0.092	0.051	18.605	-0.062	-0.062	0.000	0.000	0.000	0.000
181	A	190	VAL	0	0.000	0.003	15.356	-0.069	-0.069	0.000	0.000	0.000	0.000
182	A	191	ILE	0	-0.032	-0.011	14.438	-0.115	-0.115	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.922	-0.972	14.622	-0.626	-0.626	0.000	0.000	0.000	0.000
184	A	193	HIS	0	-0.031	-0.026	10.866	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	194	PHE	0	0.015	0.003	8.866	-0.226	-0.226	0.000	0.000	0.000	0.000
186	A	195	LYS	1	0.802	0.882	9.909	0.485	0.485	0.000	0.000	0.000	0.000
187	A	196	LYS	1	0.762	0.876	10.423	0.624	0.624	0.000	0.000	0.000	0.000
188	A	197	LEU	0	0.018	0.002	6.353	-0.214	-0.214	0.000	0.000	0.000	0.000
189	A	198	LYS	1	0.854	0.908	5.853	2.272	2.272	0.000	0.000	0.000	0.000
190	A	199	LYS	1	0.950	0.982	6.311	0.263	0.263	0.000	0.000	0.000	0.000
191	A	200	LEU	0	-0.026	-0.019	5.699	0.210	0.210	0.000	0.000	0.000	0.000
192	A	201	ALA	0	-0.008	0.012	2.732	-0.986	0.341	0.479	-0.509	-1.298	0.001
193	A	202	ASP	-1	-0.828	-0.919	2.195	-8.815	-7.614	3.269	-2.096	-2.375	-0.028
194	A	203	LEU	0	-0.056	-0.016	4.513	1.252	1.366	-0.001	-0.004	-0.108	0.000
195	A	204	GLU	-1	-0.841	-0.912	5.275	4.631	4.808	-0.001	-0.004	-0.172	0.000
196	A	205	HIS	0	-0.058	-0.022	6.767	0.339	0.339	0.000	0.000	0.000	0.000
197	A	206	HIS	1	0.879	0.936	7.895	-2.102	-2.102	0.000	0.000	0.000	0.000
198	A	207	HIS	0	0.000	0.020	10.633	-0.060	-0.060	0.000	0.000	0.000	0.000

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