FMO DATABASE

FMODB ID: 22RQR

Calculation Name: 2EBJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EBJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SJW4

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptHSide
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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2138217.243578
FMO2-HF: Nuclear repulsion	2065894.279855
FMO2-HF: Total energy	-72322.963723
FMO2-MP2: Total energy	-72539.808089

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.
-49.684	-42.202	25.312	-11.542	-21.256	0.006

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 : -0.035 / q_NPA : 0.013

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	0.041	0.020	3.296	-1.427	0.826	1.176	-0.916	-2.513	-0.008
4	A	4	VAL	0	-0.003	-0.002	4.410	-1.067	-1.048	0.022	0.094	-0.136	0.000
5	A	5	THR	0	0.048	0.025	7.934	-0.172	-0.172	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.032	0.024	10.432	0.058	0.058	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.067	-0.032	14.041	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.795	-0.871	16.802	-0.203	-0.203	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.020	-0.008	19.162	0.026	0.026	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.049	0.026	22.461	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.011	0.002	24.837	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.014	-0.016	28.485	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.064	-0.013	25.973	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.791	-0.882	26.872	-0.066	-0.066	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.049	-0.056	22.721	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.037	0.021	20.203	0.039	0.039	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.047	0.024	20.252	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.030	-0.026	16.278	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.017	0.002	15.503	0.028	0.028	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.017	0.001	16.051	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.004	0.006	14.235	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.023	-0.014	10.695	0.031	0.031	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.918	-0.958	12.551	-0.192	-0.192	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.039	-0.018	14.978	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.077	-0.026	10.436	0.062	0.062	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.015	0.014	10.481	-0.071	-0.071	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.020	-0.005	8.703	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.956	-0.984	6.662	0.379	0.379	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.000	-0.001	6.831	-0.174	-0.174	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.853	-0.918	7.366	2.169	2.169	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.004	0.015	8.531	0.233	0.233	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.821	0.894	2.018	-29.986	-31.354	8.977	-4.063	-3.547	0.059
33	A	33	PRO	0	0.030	0.002	2.828	-2.032	-0.599	0.289	-0.484	-1.239	-0.001
34	A	34	LEU	0	0.004	0.012	2.489	-6.249	-3.141	2.178	-2.840	-2.447	-0.032
35	A	35	ARG	1	0.776	0.841	2.497	1.174	0.277	6.231	-1.915	-3.419	-0.004
36	A	36	LYS	1	0.889	0.942	4.061	0.721	0.975	0.002	-0.030	-0.227	0.001
37	A	37	ALA	0	0.001	0.001	7.557	-0.320	-0.320	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.003	0.001	9.461	0.152	0.152	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.006	0.002	10.593	-0.080	-0.080	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.052	0.026	13.880	0.041	0.041	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.012	-0.025	17.326	0.017	0.017	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.817	-0.921	19.347	-0.225	-0.225	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.033	0.004	19.518	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.835	-0.878	20.454	-0.186	-0.186	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.019	0.016	18.326	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.022	-0.001	14.252	-0.054	-0.054	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.007	-0.007	14.247	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.930	-0.961	13.867	-0.655	-0.655	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.099	0.043	12.459	-0.111	-0.111	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.076	-0.046	9.919	-0.113	-0.113	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.904	-0.936	8.838	-0.927	-0.927	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.910	-0.954	8.957	-1.407	-1.407	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.047	-0.027	5.508	-0.409	-0.409	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.028	-0.032	4.256	-1.349	-1.250	-0.001	-0.020	-0.078	0.000
55	A	55	ARG	1	0.976	0.994	5.962	0.890	0.890	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.827	-0.868	2.587	-6.086	-4.876	0.625	-0.587	-1.248	-0.006
57	A	57	GLY	0	-0.036	-0.005	3.376	-2.112	-1.290	0.075	-0.412	-0.485	-0.003
58	A	58	PRO	0	-0.033	-0.009	2.619	-1.912	-0.847	4.410	-2.057	-3.418	0.001
59	A	59	LYS	1	0.836	0.891	2.087	1.291	0.473	1.330	1.722	-2.233	-0.001
60	A	60	ALA	0	0.049	0.025	4.535	-0.317	-0.121	-0.001	-0.028	-0.167	0.000
61	A	61	VAL	0	-0.012	-0.006	5.679	0.455	0.561	-0.001	-0.006	-0.099	0.000
62	A	62	LEU	0	-0.002	0.007	7.902	-0.204	-0.204	0.000	0.000	0.000	0.000
63	A	63	HIS	1	0.818	0.882	9.663	-0.136	-0.136	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.030	0.018	12.366	0.012	0.012	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.065	0.015	14.994	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.023	0.008	18.284	0.024	0.024	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.014	-0.012	21.794	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.803	-0.908	24.634	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.877	-0.942	27.634	0.031	0.031	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.739	0.860	23.398	-0.113	-0.113	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.018	0.002	28.065	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.028	-0.011	27.084	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.060	0.039	20.321	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.055	-0.029	22.043	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.023	0.018	17.375	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.717	-0.817	19.222	0.127	0.127	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.902	0.938	19.848	-0.202	-0.202	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.013	0.005	21.451	0.013	0.013	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.006	0.034	19.068	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.006	-0.010	21.207	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.016	-0.007	23.071	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.036	-0.028	24.198	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.049	-0.019	22.052	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.877	-0.940	25.998	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.058	-0.027	23.357	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.014	0.024	27.939	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.851	0.904	27.445	0.034	0.034	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.027	0.028	28.466	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.755	-0.870	23.600	-0.139	-0.139	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.031	-0.049	22.250	0.021	0.021	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.773	0.885	21.771	0.203	0.203	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.037	-0.022	26.755	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.772	0.847	26.335	0.162	0.162	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.018	0.002	28.184	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.051	-0.014	25.051	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.890	-0.946	29.189	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.887	-0.938	31.000	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.029	-0.004	27.549	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.016	-0.016	26.274	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.048	-0.007	19.573	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.014	-0.017	19.743	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.025	0.017	22.936	0.021	0.021	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.002	0.005	25.950	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.006	0.012	23.775	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.006	-0.006	22.909	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.047	0.034	24.736	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.002	-0.011	24.227	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.004	0.023	18.679	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.001	-0.003	21.083	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.003	-0.009	17.808	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.842	0.943	13.271	-0.285	-0.285	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.066	0.000	13.021	0.088	0.088	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.049	0.047	15.092	-0.108	-0.108	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.010	-0.019	18.129	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.926	0.951	20.514	-0.261	-0.261	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.055	0.024	19.448	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.081	0.066	16.418	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.050	-0.019	19.604	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.043	-0.027	22.999	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.945	0.968	18.932	-0.458	-0.458	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.025	-0.034	18.263	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.950	0.974	22.826	-0.226	-0.226	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.860	-0.898	23.742	0.336	0.336	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.060	-0.016	22.730	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.013	0.009	24.815	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.060	-0.033	21.810	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.025	-0.015	25.750	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.053	0.024	25.119	0.007	0.007	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.868	0.934	25.292	-0.140	-0.140	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.023	0.017	24.182	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.087	-0.072	23.597	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.003	-0.020	24.403	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.048	0.026	25.481	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.025	0.033	20.921	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.003	-0.006	22.886	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.015	-0.014	24.462	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.019	-0.011	23.364	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.029	0.011	18.766	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.057	-0.009	17.991	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.000	-0.005	17.707	0.035	0.035	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.037	0.021	18.214	0.021	0.021	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.025	0.010	13.644	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.049	-0.035	14.117	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.030	-0.022	15.519	0.015	0.015	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.029	0.015	14.440	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.002	0.009	10.881	-0.054	-0.054	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.026	0.003	12.436	0.020	0.020	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.032	-0.020	15.031	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.839	0.922	12.692	0.438	0.438	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.037	-0.002	8.209	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.029	0.023	11.027	0.050	0.050	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.841	-0.932	13.329	0.379	0.379	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.949	-0.982	11.777	0.417	0.417	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.056	-0.016	8.225	0.244	0.244	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.013	-0.009	8.817	-0.133	-0.133	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.017	0.000	10.268	0.068	0.068	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.009	0.002	12.193	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.009	-0.011	13.386	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.036	-0.013	15.762	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.047	-0.039	17.433	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.006	-0.006	17.401	0.019	0.019	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.002	0.015	21.360	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.032	0.014	24.167	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.715	-0.857	23.383	0.029	0.029	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.794	-0.914	25.535	0.047	0.047	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.003	0.014	25.389	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.042	-0.020	25.734	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.045	-0.015	29.307	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.026	-0.010	30.562	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.790	0.903	31.475	0.037	0.037	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.945	0.959	33.625	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.021	0.020	34.178	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.806	0.896	29.979	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.007	-0.007	31.674	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.015	-0.003	28.059	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.028	-0.008	24.516	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.036	0.017	25.284	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.052	0.010	19.734	0.024	0.024	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.865	-0.928	20.365	0.117	0.117	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.053	-0.028	20.819	0.030	0.030	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.044	-0.038	19.840	0.039	0.039	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.076	0.032	16.574	0.042	0.042	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.880	0.943	16.186	-0.190	-0.190	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.005	-0.007	17.558	0.053	0.053	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.014	0.006	12.601	0.061	0.061	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.863	0.918	12.792	-0.416	-0.416	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.024	-0.012	13.197	0.093	0.093	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.042	-0.023	14.654	0.066	0.066	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.004	-0.011	8.490	0.088	0.088	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.813	-0.885	10.162	0.836	0.836	0.000	0.000	0.000	0.000
191	A	191	HIS	0	-0.139	-0.067	12.153	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.038	-0.006	9.091	0.020	0.020	0.000	0.000	0.000	0.000

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