FMO DATABASE

FMODB ID: LZZ59

Calculation Name: 5MJW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MJW

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DJT8

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2117464.139666
FMO2-HF: Nuclear repulsion	2039658.160123
FMO2-HF: Total energy	-77805.979543
FMO2-MP2: Total energy	-78035.746151

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-0.616	1.312	-0.016	-0.881	-1.03	0.005

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.020

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	6	THR	0	0.044	0.029	3.854	-0.794	1.134	-0.016	-0.881	-1.030	0.005
4	A	7	VAL	0	0.062	0.010	6.035	0.430	0.430	0.000	0.000	0.000	0.000
5	A	8	SER	0	-0.003	-0.015	9.502	0.199	0.199	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.836	-0.917	6.204	-1.973	-1.973	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.051	-0.021	9.068	0.279	0.279	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.973	0.985	11.273	0.505	0.505	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.968	0.981	10.371	0.883	0.883	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.013	-0.002	12.089	0.054	0.054	0.000	0.000	0.000	0.000
11	A	14	PHE	0	-0.009	0.005	14.067	0.053	0.053	0.000	0.000	0.000	0.000
12	A	15	TYR	0	0.012	-0.011	17.078	0.020	0.020	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.023	-0.001	16.770	0.017	0.017	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.025	-0.004	18.236	0.025	0.025	0.000	0.000	0.000	0.000
15	A	18	HIS	0	-0.038	-0.014	19.890	0.028	0.028	0.000	0.000	0.000	0.000
16	A	19	THR	0	0.021	0.007	22.514	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.928	0.972	24.284	0.043	0.043	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.043	0.026	26.506	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.019	-0.012	24.176	0.008	0.008	0.000	0.000	0.000	0.000
20	A	23	HIS	0	0.036	0.006	27.952	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	24	SER	0	0.029	0.008	30.445	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	25	ILE	0	0.030	0.015	32.467	0.004	0.004	0.000	0.000	0.000	0.000
23	A	26	TYR	0	0.082	0.035	32.722	0.003	0.003	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.894	0.954	28.927	0.105	0.105	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.887	0.942	34.848	0.054	0.054	0.000	0.000	0.000	0.000
26	A	29	PHE	0	0.031	0.013	38.074	0.003	0.003	0.000	0.000	0.000	0.000
27	A	30	ILE	0	0.013	0.007	35.147	0.002	0.002	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.938	-0.973	35.595	-0.072	-0.072	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.890	-0.942	39.748	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.007	0.000	42.437	0.003	0.003	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.022	-0.010	38.832	0.001	0.001	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.000	0.013	42.829	0.003	0.003	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.822	-0.881	45.230	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.040	-0.022	45.629	0.003	0.003	0.000	0.000	0.000	0.000
35	A	38	HIS	0	0.064	0.043	46.313	0.001	0.001	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.067	-0.047	48.350	0.003	0.003	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.087	-0.036	50.969	0.002	0.002	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.920	0.966	49.445	0.052	0.052	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.009	0.009	51.125	0.001	0.001	0.000	0.000	0.000	0.000
40	A	43	ASN	0	-0.067	-0.028	53.884	0.003	0.003	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.039	0.009	57.131	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.899	-0.942	60.154	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	46	PHE	0	-0.079	-0.028	53.665	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.955	0.970	58.371	0.032	0.032	0.000	0.000	0.000	0.000
45	A	48	TYR	0	-0.054	-0.048	51.913	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	49	SER	0	0.016	-0.001	55.940	0.001	0.001	0.000	0.000	0.000	0.000
47	A	50	PRO	0	0.101	0.026	55.214	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.010	0.036	54.823	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	52	PHE	0	0.000	-0.013	50.240	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.000	0.007	50.805	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.011	0.013	50.008	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.013	0.026	50.339	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.022	-0.013	46.043	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.009	-0.004	45.646	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	58	THR	0	0.014	-0.004	45.436	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	59	ALA	0	-0.037	-0.021	45.915	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	60	PHE	0	-0.048	-0.020	37.980	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.876	-0.950	41.333	-0.076	-0.076	0.000	0.000	0.000	0.000
59	A	62	GLN	0	0.030	0.019	41.547	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	63	PHE	0	-0.057	-0.027	39.186	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	64	MET	0	-0.045	-0.026	34.963	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.922	-0.952	36.807	-0.075	-0.075	0.000	0.000	0.000	0.000
63	A	66	GLY	0	-0.040	-0.025	35.469	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.084	-0.027	30.031	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	68	GLN	0	0.010	0.018	28.110	0.005	0.005	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.029	-0.030	26.779	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.856	-0.952	29.041	-0.115	-0.115	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.008	0.000	31.410	0.005	0.005	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.901	-0.972	28.764	-0.162	-0.162	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.961	0.999	32.096	0.107	0.107	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.830	-0.916	35.570	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.836	0.920	30.244	0.156	0.156	0.000	0.000	0.000	0.000
73	A	76	ILE	0	0.000	0.005	32.340	0.003	0.003	0.000	0.000	0.000	0.000
74	A	77	PHE	0	0.014	0.015	35.923	0.005	0.005	0.000	0.000	0.000	0.000
75	A	78	HIS	0	-0.038	-0.027	38.024	0.004	0.004	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.005	-0.015	36.133	0.004	0.004	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.009	0.000	38.263	0.003	0.003	0.000	0.000	0.000	0.000
78	A	81	CYS	0	-0.017	0.002	40.695	0.005	0.005	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.024	-0.010	39.288	0.003	0.003	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.036	-0.008	40.052	0.003	0.003	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.838	-0.934	41.969	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-1.026	-1.009	45.071	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	86	MET	0	-0.055	-0.023	46.262	0.003	0.003	0.000	0.000	0.000	0.000
84	A	87	ASN	0	0.038	0.005	46.107	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	88	PRO	0	0.056	0.020	42.836	0.002	0.002	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.071	-0.048	45.455	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	90	GLN	0	0.019	0.008	47.040	0.000	0.000	0.000	0.000	0.000	0.000
88	A	91	LEU	0	0.041	0.021	46.953	0.002	0.002	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.965	0.984	42.103	0.081	0.081	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.900	-0.942	48.148	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.830	-0.884	51.324	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.031	-0.013	49.680	0.002	0.002	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.049	0.016	50.097	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.078	-0.046	51.990	0.002	0.002	0.000	0.000	0.000	0.000
95	A	98	TRP	0	0.000	-0.024	54.711	0.003	0.003	0.000	0.000	0.000	0.000
96	A	99	GLN	0	0.010	0.010	51.038	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	100	GLN	0	-0.096	-0.039	55.664	0.002	0.002	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.053	-0.043	58.997	0.001	0.001	0.000	0.000	0.000	0.000
99	A	102	GLN	0	0.023	0.008	53.738	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	103	GLY	0	-0.036	-0.013	58.556	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.898	0.965	60.923	0.035	0.035	0.000	0.000	0.000	0.000
102	A	105	PRO	0	0.016	0.013	63.562	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	LEU	0	0.099	0.030	64.803	0.000	0.000	0.000	0.000	0.000	0.000
104	A	107	SER	0	-0.004	-0.008	66.613	0.000	0.000	0.000	0.000	0.000	0.000
105	A	108	GLN	0	0.042	0.000	68.115	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.011	0.019	63.894	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	LEU	0	0.003	-0.013	67.236	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	ASP	-1	-0.948	-0.964	69.807	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.791	-0.856	66.935	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.044	-0.018	65.941	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	ASN	0	0.007	0.008	69.993	0.000	0.000	0.000	0.000	0.000	0.000
112	A	115	SER	0	-0.052	-0.032	72.087	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.014	-0.003	73.593	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	GLN	0	-0.108	-0.060	71.758	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	PRO	0	-0.003	0.012	67.226	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	SER	0	-0.017	-0.028	65.186	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.008	0.020	61.817	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.041	0.011	57.807	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.045	0.034	60.658	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	ASN	0	0.015	-0.016	62.895	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.074	-0.057	60.217	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	LEU	0	0.017	0.001	60.845	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	ASN	0	0.000	-0.003	63.313	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	HIS	0	-0.077	-0.030	63.533	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	THR	0	0.005	0.005	60.026	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	129	GLY	0	-0.022	0.010	59.996	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.927	0.958	57.550	0.032	0.032	0.000	0.000	0.000	0.000
128	A	131	TYR	0	-0.046	-0.045	57.601	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	SER	0	0.002	-0.001	53.052	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.862	0.901	46.800	0.048	0.048	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.013	-0.005	48.458	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	HIS	0	0.046	0.015	52.526	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.010	0.016	55.497	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	VAL	0	0.005	0.005	49.506	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.038	0.027	52.972	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.020	-0.015	54.139	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	TYR	0	-0.022	-0.029	51.469	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.040	0.018	51.888	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	PHE	0	0.017	-0.005	53.623	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.023	-0.020	56.818	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	GLN	0	-0.045	-0.032	51.424	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.906	-0.927	52.627	-0.048	-0.048	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.062	-0.011	56.589	0.001	0.001	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.025	-0.015	59.818	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	GLY	0	-0.031	-0.036	62.111	0.001	0.001	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.950	-0.965	58.353	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	150	VAL	0	0.039	0.019	60.420	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	THR	0	0.001	0.001	56.359	0.001	0.001	0.000	0.000	0.000	0.000
149	A	152	ILE	0	0.008	0.012	58.888	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	HIS	0	0.019	0.009	60.168	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.005	0.000	57.555	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.030	-0.043	61.501	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.914	-0.945	63.853	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	157	THR	0	0.029	0.001	62.819	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.061	-0.039	60.511	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.850	-0.924	64.881	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	160	GLN	0	-0.049	-0.026	68.280	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.001	-0.006	63.595	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.028	-0.004	67.754	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	PRO	0	-0.050	-0.014	69.113	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.029	0.004	69.318	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	ILE	0	-0.016	-0.008	63.972	0.000	0.000	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.009	0.007	66.193	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.014	-0.007	60.455	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.026	-0.009	62.212	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	ILE	0	0.089	0.027	63.242	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.886	-0.944	63.570	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.879	0.940	60.092	0.028	0.028	0.000	0.000	0.000	0.000
169	A	172	VAL	0	0.019	0.020	58.980	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.924	0.967	58.638	0.023	0.023	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.864	0.938	57.380	0.029	0.029	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.815	-0.911	55.021	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.021	-0.018	54.025	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.896	-0.941	54.561	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.055	-0.018	50.725	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	TYR	0	-0.034	-0.041	47.509	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	180	ARG	1	0.953	0.984	49.160	0.034	0.034	0.000	0.000	0.000	0.000
178	A	181	SER	0	0.031	0.036	49.715	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	182	ASN	0	-0.038	-0.044	46.235	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	LEU	0	0.007	0.012	44.059	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.878	-0.930	44.901	-0.044	-0.044	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.915	0.949	44.422	0.036	0.036	0.000	0.000	0.000	0.000
183	A	186	ILE	0	-0.027	-0.011	39.711	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	187	ASN	0	0.053	0.024	40.200	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	188	GLN	0	-0.005	0.005	40.863	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.006	-0.001	38.158	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.923	0.953	35.973	0.069	0.069	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.017	0.001	36.014	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.015	0.019	36.797	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	193	MET	0	-0.056	-0.035	30.975	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.818	0.905	31.848	0.075	0.075	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.946	-0.995	32.872	-0.058	-0.058	0.000	0.000	0.000	0.000
193	A	196	LEU	0	-0.044	-0.011	28.727	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.085	-0.031	26.556	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.885	-0.915	27.817	-0.088	-0.088	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)