FMO DATABASE

FMODB ID: 3JLZL

Calculation Name: 5KBC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KBC

Chain ID: A

ChEMBL ID:

UniProt ID: G4NNC6

Base Structure: X-ray

Registration Date: 2023-09-23

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	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2237693.090225
FMO2-HF: Nuclear repulsion	2159492.941897
FMO2-HF: Total energy	-78200.148328
FMO2-MP2: Total energy	-78427.410442

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:6:PRO)

Summations of interaction energy for fragment #1(A:6: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.
0.112	1.781	-0.01	-0.893	-0.767	0.004

Interaction energy analysis for fragmet #1(A:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.018

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	8	LYS	1	0.962	0.965	3.887	0.483	2.152	-0.010	-0.893	-0.767	0.004
4	A	9	THR	0	-0.015	-0.003	6.574	0.275	0.275	0.000	0.000	0.000	0.000
5	A	10	HIS	0	0.022	0.016	8.498	-0.147	-0.147	0.000	0.000	0.000	0.000
6	A	11	ILE	0	0.031	0.016	10.738	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	12	PRO	0	-0.013	-0.025	14.521	0.050	0.050	0.000	0.000	0.000	0.000
8	A	13	THR	0	-0.031	-0.018	17.863	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	14	THR	0	0.048	0.025	18.757	0.006	0.006	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.017	0.008	20.740	0.005	0.005	0.000	0.000	0.000	0.000
11	A	16	LYS	1	0.986	1.015	22.029	0.041	0.041	0.000	0.000	0.000	0.000
12	A	17	TYR	0	-0.036	-0.034	16.179	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	18	PHE	0	-0.029	-0.001	20.792	0.019	0.019	0.000	0.000	0.000	0.000
14	A	19	PRO	0	0.009	0.014	22.846	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	20	THR	0	0.022	0.009	24.733	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	21	ILE	0	-0.018	-0.003	26.549	0.008	0.008	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.105	0.040	29.305	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.853	-0.900	29.136	0.008	0.008	0.000	0.000	0.000	0.000
19	A	24	PRO	0	-0.052	-0.024	25.284	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	25	TYR	0	-0.088	-0.072	27.296	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.023	0.031	29.614	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	27	PRO	0	-0.044	-0.017	31.914	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	28	ILE	0	-0.007	0.000	34.051	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	29	ASN	0	-0.013	-0.010	28.686	0.004	0.004	0.000	0.000	0.000	0.000
25	A	30	ILE	0	0.026	0.014	31.809	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.036	-0.017	28.244	0.001	0.001	0.000	0.000	0.000	0.000
27	A	32	VAL	0	0.036	0.023	30.917	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	33	PHE	0	-0.018	-0.012	27.337	0.004	0.004	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.747	-0.906	31.168	0.033	0.033	0.000	0.000	0.000	0.000
30	A	35	GLU	-1	-0.690	-0.818	31.169	0.059	0.059	0.000	0.000	0.000	0.000
31	A	36	PRO	0	-0.031	-0.020	30.899	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.027	-0.041	33.727	0.001	0.001	0.000	0.000	0.000	0.000
33	A	38	CYS	0	-0.055	-0.005	36.562	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	39	SER	0	0.001	-0.003	38.298	0.001	0.001	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.060	0.037	41.347	0.001	0.001	0.000	0.000	0.000	0.000
36	A	42	GLU	-1	-0.978	-0.967	39.342	0.039	0.039	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.904	-0.935	41.560	0.024	0.024	0.000	0.000	0.000	0.000
38	A	44	PHE	0	0.009	-0.003	36.341	0.000	0.000	0.000	0.000	0.000	0.000
39	A	45	SER	0	-0.005	-0.032	37.789	0.000	0.000	0.000	0.000	0.000	0.000
40	A	46	SER	0	-0.085	-0.057	39.366	0.002	0.002	0.000	0.000	0.000	0.000
41	A	47	GLU	-1	-0.922	-0.952	42.768	0.024	0.024	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.029	-0.010	40.975	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	49	PHE	0	0.009	-0.002	32.867	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	50	PRO	0	0.001	-0.008	38.676	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	51	LEU	0	-0.008	0.008	40.525	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	52	ILE	0	0.000	-0.001	36.825	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.825	0.881	34.808	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	54	LYS	1	0.945	0.987	37.909	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	55	HIS	0	-0.003	-0.006	41.108	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	56	PHE	0	0.006	0.013	38.285	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.017	0.010	33.276	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.844	-0.912	35.677	0.029	0.029	0.000	0.000	0.000	0.000
53	A	59	THR	0	-0.065	-0.041	37.713	0.000	0.000	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.024	0.021	35.267	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.873	-0.917	35.852	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	62	ALA	0	-0.037	-0.034	34.291	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	63	SER	0	-0.011	-0.008	29.077	0.003	0.003	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.003	-0.003	30.659	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.055	-0.031	26.148	0.004	0.004	0.000	0.000	0.000	0.000
60	A	66	LEU	0	0.021	0.020	28.114	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	67	VAL	0	-0.007	0.007	25.154	0.011	0.011	0.000	0.000	0.000	0.000
62	A	68	PRO	0	-0.041	0.005	24.963	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.017	0.001	26.262	0.002	0.002	0.000	0.000	0.000	0.000
64	A	70	CYS	0	-0.102	-0.056	28.211	0.007	0.007	0.000	0.000	0.000	0.000
65	A	71	PHE	0	0.037	0.022	29.740	0.000	0.000	0.000	0.000	0.000	0.000
66	A	72	ILE	0	0.003	0.017	32.557	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.921	0.947	34.417	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.077	0.025	34.202	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	75	SER	0	-0.018	-0.028	32.223	0.005	0.005	0.000	0.000	0.000	0.000
70	A	76	MET	0	0.019	0.033	26.126	0.011	0.011	0.000	0.000	0.000	0.000
71	A	77	PRO	0	0.004	-0.006	28.252	0.010	0.010	0.000	0.000	0.000	0.000
72	A	78	ALA	0	0.086	0.034	29.064	0.009	0.009	0.000	0.000	0.000	0.000
73	A	79	ALA	0	0.039	0.024	26.996	0.004	0.004	0.000	0.000	0.000	0.000
74	A	80	GLN	0	-0.045	-0.038	23.013	0.026	0.026	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.011	0.002	24.830	0.014	0.014	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.035	0.031	26.774	0.009	0.009	0.000	0.000	0.000	0.000
77	A	83	LEU	0	-0.008	0.000	21.200	0.004	0.004	0.000	0.000	0.000	0.000
78	A	84	CYS	0	-0.119	-0.072	21.993	0.037	0.037	0.000	0.000	0.000	0.000
79	A	85	VAL	0	-0.014	0.008	23.462	0.013	0.013	0.000	0.000	0.000	0.000
80	A	86	TYR	0	0.015	0.004	20.268	0.007	0.007	0.000	0.000	0.000	0.000
81	A	87	HIS	0	-0.019	-0.015	17.666	0.015	0.015	0.000	0.000	0.000	0.000
82	A	88	HIS	0	-0.056	-0.032	20.298	0.046	0.046	0.000	0.000	0.000	0.000
83	A	89	ASP	-1	-0.831	-0.918	21.439	0.235	0.235	0.000	0.000	0.000	0.000
84	A	90	PRO	0	-0.033	-0.038	16.597	0.002	0.002	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.886	0.962	16.445	-0.186	-0.186	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.949	0.958	17.547	-0.131	-0.131	0.000	0.000	0.000	0.000
87	A	93	PRO	0	0.046	0.034	18.027	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.770	-0.896	21.167	0.124	0.124	0.000	0.000	0.000	0.000
89	A	95	PRO	0	-0.032	-0.015	23.947	0.001	0.001	0.000	0.000	0.000	0.000
90	A	96	GLU	-1	-0.875	-0.935	26.510	0.058	0.058	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.009	0.027	27.883	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	98	TYR	0	-0.099	-0.084	26.311	0.003	0.003	0.000	0.000	0.000	0.000
93	A	99	MET	0	0.005	0.005	28.445	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.758	-0.855	31.316	0.065	0.065	0.000	0.000	0.000	0.000
95	A	101	TYR	0	-0.040	-0.047	29.449	0.001	0.001	0.000	0.000	0.000	0.000
96	A	102	PHE	0	-0.002	-0.016	29.798	0.000	0.000	0.000	0.000	0.000	0.000
97	A	103	HIS	0	0.105	0.073	32.709	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.705	0.826	35.531	-0.079	-0.079	0.000	0.000	0.000	0.000
99	A	105	ILE	0	-0.067	-0.036	31.638	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.021	0.000	34.969	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	107	THR	0	0.019	-0.007	37.625	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	108	TYR	0	-0.046	-0.001	39.004	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	109	LYS	1	1.012	1.004	40.905	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.837	0.905	37.576	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	111	THR	0	0.013	-0.001	42.459	0.000	0.000	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.856	0.940	39.871	-0.070	-0.070	0.000	0.000	0.000	0.000
107	A	113	GLY	0	0.055	0.035	42.113	0.001	0.001	0.000	0.000	0.000	0.000
108	A	114	SER	0	-0.015	-0.033	37.338	0.002	0.002	0.000	0.000	0.000	0.000
109	A	115	HIS	0	-0.003	0.013	37.238	0.007	0.007	0.000	0.000	0.000	0.000
110	A	116	TRP	0	0.007	-0.012	35.403	0.003	0.003	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.031	0.032	33.738	0.002	0.002	0.000	0.000	0.000	0.000
112	A	118	THR	0	-0.047	-0.057	34.124	0.005	0.005	0.000	0.000	0.000	0.000
113	A	119	PRO	0	0.024	-0.003	31.858	0.000	0.000	0.000	0.000	0.000	0.000
114	A	120	GLU	-1	-0.808	-0.894	33.527	0.096	0.096	0.000	0.000	0.000	0.000
115	A	121	VAL	0	-0.025	0.006	36.631	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.019	0.012	31.104	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.002	0.008	33.252	0.002	0.002	0.000	0.000	0.000	0.000
118	A	124	LYS	1	0.799	0.892	34.140	-0.079	-0.079	0.000	0.000	0.000	0.000
119	A	125	LEU	0	-0.001	0.002	35.607	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	126	ALA	0	0.016	0.008	31.780	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.857	-0.911	33.682	0.089	0.089	0.000	0.000	0.000	0.000
122	A	128	LYS	1	0.937	0.968	36.258	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	129	ILE	0	0.024	0.039	32.032	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	130	PRO	0	-0.005	0.010	33.389	0.005	0.005	0.000	0.000	0.000	0.000
125	A	131	THR	0	-0.028	-0.016	29.061	0.006	0.006	0.000	0.000	0.000	0.000
126	A	132	HIS	0	-0.063	-0.030	27.805	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	133	SER	0	0.007	-0.021	23.152	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.040	0.050	25.035	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	135	ARG	1	0.832	0.907	23.941	-0.209	-0.209	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.883	-0.933	27.524	0.104	0.104	0.000	0.000	0.000	0.000
131	A	137	ILE	0	-0.013	0.001	27.979	0.018	0.018	0.000	0.000	0.000	0.000
132	A	138	ASN	0	0.005	0.003	28.780	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	139	PRO	0	0.080	0.027	29.568	0.010	0.010	0.000	0.000	0.000	0.000
134	A	140	LYS	1	0.970	0.985	30.664	-0.134	-0.134	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.012	0.016	26.554	0.007	0.007	0.000	0.000	0.000	0.000
136	A	142	LEU	0	0.035	0.031	25.876	0.014	0.014	0.000	0.000	0.000	0.000
137	A	143	ILE	0	0.032	0.008	27.412	0.002	0.002	0.000	0.000	0.000	0.000
138	A	144	GLN	0	-0.035	-0.011	23.795	0.016	0.016	0.000	0.000	0.000	0.000
139	A	146	ILE	0	0.021	0.011	23.936	0.003	0.003	0.000	0.000	0.000	0.000
140	A	147	ASN	0	-0.044	-0.037	26.295	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	148	SER	0	-0.057	-0.020	21.151	0.012	0.012	0.000	0.000	0.000	0.000
142	A	149	GLN	0	-0.050	-0.020	21.866	0.008	0.008	0.000	0.000	0.000	0.000
143	A	150	ARG	1	0.975	0.992	17.436	-0.385	-0.385	0.000	0.000	0.000	0.000
144	A	151	PHE	0	0.035	0.002	17.829	0.016	0.016	0.000	0.000	0.000	0.000
145	A	152	THR	0	0.006	0.005	20.254	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.824	-0.886	17.736	0.089	0.089	0.000	0.000	0.000	0.000
147	A	154	GLN	0	-0.019	-0.006	16.984	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	155	LEU	0	0.052	0.013	19.258	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	156	LYS	1	0.843	0.913	22.006	-0.111	-0.111	0.000	0.000	0.000	0.000
150	A	157	LYS	1	0.869	0.931	14.828	-0.085	-0.085	0.000	0.000	0.000	0.000
151	A	158	ASN	0	-0.004	0.000	21.211	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	159	ASN	0	0.009	-0.005	23.633	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	160	ILE	0	-0.017	-0.005	22.686	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	161	TYR	0	0.000	-0.002	23.078	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	162	GLY	0	0.054	0.019	25.135	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	163	SER	0	0.007	-0.006	28.463	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	164	GLN	0	-0.025	-0.017	26.421	0.002	0.002	0.000	0.000	0.000	0.000
158	A	165	ILE	0	-0.050	-0.027	26.808	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	166	MET	0	-0.021	0.006	30.183	0.001	0.001	0.000	0.000	0.000	0.000
160	A	167	GLY	0	0.003	0.016	32.429	0.001	0.001	0.000	0.000	0.000	0.000
161	A	168	GLY	0	-0.047	-0.025	32.995	0.000	0.000	0.000	0.000	0.000	0.000
162	A	169	GLN	0	-0.084	-0.044	34.281	0.003	0.003	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.057	-0.047	30.873	0.002	0.002	0.000	0.000	0.000	0.000
164	A	171	ALA	0	0.010	0.027	34.923	0.004	0.004	0.000	0.000	0.000	0.000
165	A	172	THR	0	-0.087	-0.030	33.709	0.002	0.002	0.000	0.000	0.000	0.000
166	A	173	PRO	0	0.063	0.016	36.341	0.001	0.001	0.000	0.000	0.000	0.000
167	A	174	THR	0	-0.002	-0.025	34.816	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	175	ALA	0	-0.036	-0.016	34.455	0.003	0.003	0.000	0.000	0.000	0.000
169	A	176	VAL	0	-0.010	-0.001	32.208	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	177	VAL	0	0.020	0.014	33.561	0.001	0.001	0.000	0.000	0.000	0.000
171	A	178	GLY	0	0.040	0.004	33.518	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	179	ASP	-1	-0.997	-1.011	32.691	-0.046	-0.046	0.000	0.000	0.000	0.000
173	A	180	TYR	0	-0.030	-0.007	34.712	0.000	0.000	0.000	0.000	0.000	0.000
174	A	181	LEU	0	-0.023	-0.002	34.950	0.003	0.003	0.000	0.000	0.000	0.000
175	A	182	ILE	0	-0.018	-0.007	37.190	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.852	-0.927	38.441	0.004	0.004	0.000	0.000	0.000	0.000
177	A	184	ASP	-1	-0.892	-0.953	40.048	0.016	0.016	0.000	0.000	0.000	0.000
178	A	185	PRO	0	-0.060	0.001	38.515	0.000	0.000	0.000	0.000	0.000	0.000
179	A	186	THR	0	0.016	-0.045	41.852	0.003	0.003	0.000	0.000	0.000	0.000
180	A	187	PHE	0	0.007	-0.020	42.744	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	188	ASP	-1	-0.835	-0.903	44.636	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-0.822	-0.886	43.938	0.000	0.000	0.000	0.000	0.000	0.000
183	A	190	ILE	0	0.004	0.002	39.011	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	191	GLU	-1	-0.890	-0.942	42.012	0.001	0.001	0.000	0.000	0.000	0.000
185	A	192	ARG	1	0.865	0.941	44.305	0.002	0.002	0.000	0.000	0.000	0.000
186	A	193	VAL	0	-0.005	0.005	39.818	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	194	ILE	0	-0.013	0.003	37.726	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	195	THR	0	-0.035	-0.046	41.266	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	196	GLN	0	-0.025	-0.005	44.160	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	197	LEU	0	-0.013	-0.013	37.421	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	198	ARG	1	0.834	0.893	41.215	0.004	0.004	0.000	0.000	0.000	0.000
192	A	199	HIS	0	-0.036	-0.013	42.130	0.000	0.000	0.000	0.000	0.000	0.000
193	A	200	LEU	0	-0.052	-0.031	40.636	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	201	GLN	0	0.000	-0.005	38.103	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	202	ALA	0	-0.037	0.013	41.230	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	203	ILE	0	-0.067	-0.037	42.252	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)