FMO DATABASE

FMODB ID: K3L83

Calculation Name: 4C47-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C47

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZL65

Base Structure: X-ray

Registration Date: 2023-06-19

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1674291.449447
FMO2-HF: Nuclear repulsion	1598348.771508
FMO2-HF: Total energy	-75942.677939
FMO2-MP2: Total energy	-76166.550283

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:23:ASP)

Summations of interaction energy for fragment #1(A:23:ASP)

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.
-23.198	-13.984	1.641	-5.305	-5.549	0.049

Interaction energy analysis for fragmet #1(A:23:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.839 / q_NPA : -0.917

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	25	PHE	0	-0.057	-0.029	2.451	-31.409	-22.899	1.609	-4.895	-5.224	0.052
4	A	26	ALA	0	-0.016	-0.004	3.476	-1.769	-1.065	0.032	-0.410	-0.325	-0.003
5	A	27	ASP	-1	-0.788	-0.907	5.980	30.518	30.518	0.000	0.000	0.000	0.000
6	A	28	LYS	1	0.862	0.918	6.882	-23.784	-23.784	0.000	0.000	0.000	0.000
7	A	29	HIS	0	-0.039	-0.033	10.013	-1.526	-1.526	0.000	0.000	0.000	0.000
8	A	30	LEU	0	0.025	0.016	9.314	-1.700	-1.700	0.000	0.000	0.000	0.000
9	A	31	VAL	0	0.002	-0.006	10.181	-1.584	-1.584	0.000	0.000	0.000	0.000
10	A	32	GLU	-1	-0.888	-0.936	12.637	16.281	16.281	0.000	0.000	0.000	0.000
11	A	33	GLU	-1	-0.861	-0.912	14.503	15.036	15.036	0.000	0.000	0.000	0.000
12	A	34	MET	0	-0.050	-0.025	13.256	-0.598	-0.598	0.000	0.000	0.000	0.000
13	A	35	LYS	1	0.942	0.977	16.412	-16.017	-16.017	0.000	0.000	0.000	0.000
14	A	36	GLU	-1	-0.760	-0.865	18.615	12.421	12.421	0.000	0.000	0.000	0.000
15	A	37	GLN	0	0.011	0.004	19.493	-0.381	-0.381	0.000	0.000	0.000	0.000
16	A	38	GLN	0	-0.013	-0.003	20.263	-0.415	-0.415	0.000	0.000	0.000	0.000
17	A	39	LYS	1	0.800	0.879	22.072	-13.612	-13.612	0.000	0.000	0.000	0.000
18	A	40	GLU	-1	-0.875	-0.921	24.340	10.600	10.600	0.000	0.000	0.000	0.000
19	A	41	GLN	0	-0.035	-0.035	22.074	-0.371	-0.371	0.000	0.000	0.000	0.000
20	A	42	GLU	-1	-0.857	-0.914	26.277	10.005	10.005	0.000	0.000	0.000	0.000
21	A	43	THR	0	-0.044	-0.012	28.142	-0.518	-0.518	0.000	0.000	0.000	0.000
22	A	44	LYS	1	0.837	0.897	27.294	-10.736	-10.736	0.000	0.000	0.000	0.000
23	A	45	ILE	0	0.035	0.023	27.840	-0.356	-0.356	0.000	0.000	0.000	0.000
24	A	46	ASN	0	-0.029	-0.024	31.549	-0.557	-0.557	0.000	0.000	0.000	0.000
25	A	47	LEU	0	-0.060	-0.021	34.178	-0.338	-0.338	0.000	0.000	0.000	0.000
26	A	48	LEU	0	0.016	-0.003	32.692	-0.290	-0.290	0.000	0.000	0.000	0.000
27	A	49	GLU	-1	-0.815	-0.890	35.139	8.173	8.173	0.000	0.000	0.000	0.000
28	A	50	LYS	1	0.864	0.943	37.681	-7.515	-7.515	0.000	0.000	0.000	0.000
29	A	51	GLN	0	-0.030	-0.035	38.638	-0.106	-0.106	0.000	0.000	0.000	0.000
30	A	52	GLN	0	0.032	0.022	39.815	-0.105	-0.105	0.000	0.000	0.000	0.000
31	A	53	LYS	1	0.903	0.943	38.895	-7.974	-7.974	0.000	0.000	0.000	0.000
32	A	54	GLU	-1	-0.872	-0.931	43.919	6.613	6.613	0.000	0.000	0.000	0.000
33	A	55	GLN	0	-0.041	-0.031	42.533	-0.188	-0.188	0.000	0.000	0.000	0.000
34	A	56	GLU	-1	-0.880	-0.925	45.589	6.483	6.483	0.000	0.000	0.000	0.000
35	A	57	ALA	0	-0.025	-0.016	47.424	-0.173	-0.173	0.000	0.000	0.000	0.000
36	A	58	LYS	1	0.831	0.896	47.473	-6.543	-6.543	0.000	0.000	0.000	0.000
37	A	59	ILE	0	0.058	0.037	47.625	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	60	ASN	0	0.065	0.033	51.360	-0.234	-0.234	0.000	0.000	0.000	0.000
39	A	61	LEU	0	-0.060	-0.027	53.589	-0.148	-0.148	0.000	0.000	0.000	0.000
40	A	62	LEU	0	0.004	-0.001	52.841	-0.132	-0.132	0.000	0.000	0.000	0.000
41	A	63	GLU	-1	-0.890	-0.934	53.603	5.663	5.663	0.000	0.000	0.000	0.000
42	A	64	LYS	1	0.891	0.937	55.647	-5.679	-5.679	0.000	0.000	0.000	0.000
43	A	65	GLN	0	-0.001	-0.010	58.719	-0.117	-0.117	0.000	0.000	0.000	0.000
44	A	66	GLN	0	0.031	0.023	58.085	-0.105	-0.105	0.000	0.000	0.000	0.000
45	A	67	ALA	0	0.023	0.018	61.407	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	68	THR	0	-0.039	-0.027	63.377	-0.119	-0.119	0.000	0.000	0.000	0.000
47	A	69	ILE	0	0.026	0.021	62.564	-0.108	-0.108	0.000	0.000	0.000	0.000
48	A	70	ILE	0	0.023	0.033	62.786	-0.102	-0.102	0.000	0.000	0.000	0.000
49	A	71	ASN	0	-0.011	-0.005	66.864	-0.146	-0.146	0.000	0.000	0.000	0.000
50	A	72	THR	0	-0.011	-0.022	69.067	-0.096	-0.096	0.000	0.000	0.000	0.000
51	A	73	THR	0	0.014	-0.006	68.469	-0.076	-0.076	0.000	0.000	0.000	0.000
52	A	74	LYS	1	0.971	0.996	70.902	-4.461	-4.461	0.000	0.000	0.000	0.000
53	A	75	LYS	1	0.895	0.943	72.884	-4.321	-4.321	0.000	0.000	0.000	0.000
54	A	76	VAL	0	0.031	0.018	73.868	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	77	THR	0	-0.026	-0.017	73.755	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	78	GLU	-1	-0.894	-0.937	76.440	3.817	3.817	0.000	0.000	0.000	0.000
57	A	79	VAL	0	-0.030	-0.014	78.960	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	80	VAL	0	0.026	0.007	78.104	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	81	GLY	0	0.056	0.037	80.534	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	82	ARG	1	0.817	0.891	82.129	-3.862	-3.862	0.000	0.000	0.000	0.000
61	A	83	VAL	0	-0.004	-0.005	84.246	-0.054	-0.054	0.000	0.000	0.000	0.000
62	A	84	GLU	-1	-0.763	-0.854	83.307	3.748	3.748	0.000	0.000	0.000	0.000
63	A	85	ARG	1	0.920	0.946	84.100	-3.726	-3.726	0.000	0.000	0.000	0.000
64	A	86	LYS	1	0.933	0.963	87.932	-3.515	-3.515	0.000	0.000	0.000	0.000
65	A	87	GLN	0	0.001	-0.006	87.099	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	88	ARG	1	0.808	0.895	84.263	-3.697	-3.697	0.000	0.000	0.000	0.000
67	A	89	LEU	0	-0.088	-0.037	91.438	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	90	PHE	0	-0.015	0.000	94.376	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	91	ASP	-1	-0.886	-0.924	90.800	3.458	3.458	0.000	0.000	0.000	0.000
70	A	92	TYR	0	-0.052	-0.049	90.393	0.007	0.007	0.000	0.000	0.000	0.000
71	A	93	THR	0	0.012	-0.004	96.330	0.016	0.016	0.000	0.000	0.000	0.000
72	A	94	GLU	-1	-0.904	-0.941	92.489	3.441	3.441	0.000	0.000	0.000	0.000
73	A	95	LEU	0	-0.007	0.004	97.116	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	96	ASP	-1	-0.738	-0.842	99.106	3.189	3.189	0.000	0.000	0.000	0.000
75	A	97	PRO	0	0.014	0.017	100.531	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	98	SER	0	-0.032	-0.037	102.545	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	99	GLN	0	-0.081	-0.043	102.082	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	100	THR	0	-0.009	-0.014	103.331	0.014	0.014	0.000	0.000	0.000	0.000
79	A	101	HIS	0	-0.014	0.008	105.921	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	102	TYR	0	0.028	0.003	108.564	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	103	PHE	0	-0.026	-0.008	103.609	0.032	0.032	0.000	0.000	0.000	0.000
82	A	104	ILE	0	0.014	0.002	103.508	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	105	ILE	0	0.015	0.030	100.616	0.037	0.037	0.000	0.000	0.000	0.000
84	A	106	ASN	0	0.008	-0.009	100.777	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	107	ASN	0	0.098	0.032	98.000	0.009	0.009	0.000	0.000	0.000	0.000
86	A	108	GLY	0	-0.025	0.000	98.100	0.029	0.029	0.000	0.000	0.000	0.000
87	A	109	ASN	0	-0.113	-0.054	99.717	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	110	ILE	0	0.060	0.030	102.435	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	111	GLY	0	-0.006	0.001	103.635	0.030	0.030	0.000	0.000	0.000	0.000
90	A	112	LEU	0	0.012	0.008	105.591	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	113	ALA	0	-0.007	-0.006	106.387	0.029	0.029	0.000	0.000	0.000	0.000
92	A	114	GLY	0	0.030	0.011	108.244	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	115	ARG	1	0.793	0.881	109.059	-2.736	-2.736	0.000	0.000	0.000	0.000
94	A	116	ILE	0	-0.017	-0.012	105.828	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	117	LEU	0	-0.052	-0.016	110.520	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	118	SER	0	-0.023	-0.035	112.423	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	119	ILE	0	-0.039	-0.020	106.606	0.021	0.021	0.000	0.000	0.000	0.000
98	A	120	GLU	-1	-0.829	-0.906	109.884	2.792	2.792	0.000	0.000	0.000	0.000
99	A	121	PRO	0	-0.036	-0.012	108.792	0.034	0.034	0.000	0.000	0.000	0.000
100	A	122	ILE	0	0.003	0.000	107.167	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	123	ASP	-1	-0.829	-0.918	107.343	2.993	2.993	0.000	0.000	0.000	0.000
102	A	124	ASN	0	-0.015	-0.002	100.819	0.027	0.027	0.000	0.000	0.000	0.000
103	A	125	GLY	0	0.009	0.015	103.142	0.039	0.039	0.000	0.000	0.000	0.000
104	A	126	SER	0	-0.020	-0.017	104.340	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	127	VAL	0	-0.027	-0.019	106.402	0.014	0.014	0.000	0.000	0.000	0.000
106	A	128	ILE	0	-0.009	0.010	104.352	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	129	HIS	0	0.051	0.038	108.912	0.004	0.004	0.000	0.000	0.000	0.000
108	A	130	LEU	0	-0.022	-0.022	107.849	0.008	0.008	0.000	0.000	0.000	0.000
109	A	131	ASP	-1	-0.757	-0.847	111.828	2.730	2.730	0.000	0.000	0.000	0.000
110	A	132	LEU	0	-0.003	-0.007	107.462	0.029	0.029	0.000	0.000	0.000	0.000
111	A	133	VAL	0	0.010	0.009	110.936	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	134	ASN	0	-0.007	-0.012	110.590	0.054	0.054	0.000	0.000	0.000	0.000
113	A	135	LEU	0	-0.033	-0.029	107.359	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	136	LEU	0	-0.023	0.002	107.216	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	137	SER	0	0.000	-0.012	111.319	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	138	ILE	0	0.019	0.006	110.471	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	139	PRO	0	-0.005	0.001	112.970	0.021	0.021	0.000	0.000	0.000	0.000
118	A	140	VAL	0	-0.011	0.015	108.721	0.020	0.020	0.000	0.000	0.000	0.000
119	A	141	SER	0	0.055	0.018	110.525	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	142	ASN	0	-0.026	-0.014	108.203	0.007	0.007	0.000	0.000	0.000	0.000
121	A	143	LEU	0	0.035	0.036	105.009	0.030	0.030	0.000	0.000	0.000	0.000
122	A	144	ALA	0	0.050	0.038	102.266	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	145	PHE	0	-0.016	-0.007	101.725	0.023	0.023	0.000	0.000	0.000	0.000
124	A	146	ASN	0	-0.037	-0.004	96.350	0.004	0.004	0.000	0.000	0.000	0.000
125	A	147	MET	0	0.019	0.008	98.481	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	148	THR	0	-0.021	-0.026	92.740	0.033	0.033	0.000	0.000	0.000	0.000
127	A	149	TRP	0	-0.011	-0.002	96.192	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	150	GLY	0	0.033	0.006	95.499	0.025	0.025	0.000	0.000	0.000	0.000
129	A	151	THR	0	0.050	0.026	93.045	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	152	LYS	1	0.870	0.920	94.276	-3.256	-3.256	0.000	0.000	0.000	0.000
131	A	153	LYS	1	0.947	0.986	87.562	-3.540	-3.540	0.000	0.000	0.000	0.000
132	A	154	PRO	0	-0.016	0.009	87.124	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	155	SER	0	0.026	0.002	87.654	0.004	0.004	0.000	0.000	0.000	0.000
134	A	156	GLU	-1	-0.849	-0.904	80.891	3.907	3.907	0.000	0.000	0.000	0.000
135	A	157	ALA	0	0.033	-0.002	80.099	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	158	LYS	1	0.860	0.918	79.052	-3.874	-3.874	0.000	0.000	0.000	0.000
137	A	159	ASP	-1	-0.838	-0.922	80.304	3.792	3.792	0.000	0.000	0.000	0.000
138	A	160	LEU	0	-0.033	-0.008	82.415	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	161	PRO	0	-0.017	-0.014	79.785	-0.037	-0.037	0.000	0.000	0.000	0.000
140	A	162	ARG	1	0.945	0.958	79.895	-3.872	-3.872	0.000	0.000	0.000	0.000
141	A	163	TRP	0	0.034	0.016	84.865	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	164	LYS	1	0.949	0.966	82.100	-3.812	-3.812	0.000	0.000	0.000	0.000
143	A	165	GLN	0	-0.036	-0.019	82.004	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	166	LEU	0	-0.029	-0.007	87.264	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	167	LEU	0	-0.085	-0.015	90.301	-0.045	-0.045	0.000	0.000	0.000	0.000
146	A	168	LEU	0	-0.004	0.017	92.403	0.012	0.012	0.000	0.000	0.000	0.000
147	A	169	ASN	0	-0.015	-0.030	93.709	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	170	THR	0	-0.021	-0.007	95.890	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	171	LYS	1	0.890	0.935	96.659	-3.230	-3.230	0.000	0.000	0.000	0.000
150	A	172	MET	0	-0.048	-0.014	100.115	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	173	ASP	-1	-0.861	-0.932	103.423	3.081	3.081	0.000	0.000	0.000	0.000
152	A	174	SER	0	-0.090	-0.052	105.581	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	175	THR	0	0.042	0.009	108.886	0.013	0.013	0.000	0.000	0.000	0.000
154	A	176	ILE	0	-0.048	-0.026	111.381	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	177	GLU	-1	-0.886	-0.937	112.104	2.746	2.746	0.000	0.000	0.000	0.000
156	A	178	LEU	0	-0.051	-0.024	110.046	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	179	LEU	0	0.071	0.024	114.052	0.010	0.010	0.000	0.000	0.000	0.000
158	A	180	PRO	0	-0.028	-0.015	114.999	0.008	0.008	0.000	0.000	0.000	0.000
159	A	181	GLY	0	-0.007	0.007	115.228	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	182	ALA	0	-0.033	-0.013	116.930	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	183	TRP	0	-0.028	-0.032	112.058	0.029	0.029	0.000	0.000	0.000	0.000
162	A	184	THR	0	0.002	-0.001	114.452	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	185	ASN	0	-0.063	-0.033	114.195	0.025	0.025	0.000	0.000	0.000	0.000
164	A	186	VAL	0	0.020	0.010	109.128	0.004	0.004	0.000	0.000	0.000	0.000
165	A	187	THR	0	0.000	0.003	110.611	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	188	LEU	0	0.000	-0.004	104.430	0.019	0.019	0.000	0.000	0.000	0.000
167	A	189	THR	0	-0.008	-0.009	105.906	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	190	LEU	0	-0.011	0.000	101.604	0.027	0.027	0.000	0.000	0.000	0.000
169	A	191	LYS	1	0.853	0.900	102.153	-3.021	-3.021	0.000	0.000	0.000	0.000
170	A	192	GLY	0	0.018	-0.006	99.324	0.032	0.032	0.000	0.000	0.000	0.000
171	A	193	VAL	0	-0.013	-0.006	98.159	0.027	0.027	0.000	0.000	0.000	0.000
172	A	194	SER	0	0.027	0.028	100.894	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	195	PRO	0	0.129	0.046	102.966	0.030	0.030	0.000	0.000	0.000	0.000
174	A	196	ASN	0	-0.021	0.007	103.012	0.000	0.000	0.000	0.000	0.000	0.000
175	A	197	ASN	0	-0.071	-0.046	99.122	0.042	0.042	0.000	0.000	0.000	0.000
176	A	198	LEU	0	-0.027	0.001	99.118	0.043	0.043	0.000	0.000	0.000	0.000
177	A	199	LYS	1	0.891	0.942	98.039	-3.142	-3.142	0.000	0.000	0.000	0.000
178	A	200	TYR	0	-0.129	-0.088	92.722	0.025	0.025	0.000	0.000	0.000	0.000
179	A	201	LEU	0	0.040	0.019	97.454	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	202	LYS	1	0.879	0.966	90.788	-3.454	-3.454	0.000	0.000	0.000	0.000
181	A	203	ILE	0	0.008	-0.002	97.089	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	204	GLY	0	0.050	0.014	97.636	0.010	0.010	0.000	0.000	0.000	0.000
183	A	205	ILE	0	-0.024	-0.007	98.680	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	206	ASP	-1	-0.832	-0.910	97.808	3.279	3.279	0.000	0.000	0.000	0.000
185	A	207	MET	0	0.005	0.002	99.261	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	208	GLU	-1	-0.938	-0.941	98.302	3.213	3.213	0.000	0.000	0.000	0.000
187	A	209	ASN	0	-0.043	-0.029	100.823	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	210	VAL	0	0.005	0.011	104.199	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	211	ILE	0	-0.037	-0.012	106.096	0.004	0.004	0.000	0.000	0.000	0.000
190	A	212	PHE	0	-0.017	-0.025	105.323	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	213	ASP	-1	-0.943	-0.962	110.766	2.732	2.732	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:ASP)