FMO DATABASE

FMODB ID: MV16Z

Calculation Name: 1CAX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CAX

Chain ID: A

ChEMBL ID:

UniProt ID: P50477

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1923135.602135
FMO2-HF: Nuclear repulsion	1850883.473662
FMO2-HF: Total energy	-72252.128474
FMO2-MP2: Total energy	-72468.189877

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:44:ALA)

Summations of interaction energy for fragment #1(A:44:ALA)

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.
-8.871	-2.187	0.305	-3.505	-3.482	-0.017

Interaction energy analysis for fragmet #1(A:44:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.036

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	46	ASN	0	0.034	0.047	3.161	-2.821	1.731	-0.099	-2.319	-2.134	-0.005
4	A	47	ASN	0	-0.055	-0.034	2.896	-5.427	-3.405	0.406	-1.167	-1.260	-0.012
5	A	48	PRO	0	0.031	-0.008	5.365	0.610	0.646	-0.001	0.000	-0.034	0.000
6	A	49	TYR	0	-0.013	-0.039	8.844	0.191	0.191	0.000	0.000	0.000	0.000
7	A	50	LEU	0	-0.019	0.011	8.903	0.143	0.143	0.000	0.000	0.000	0.000
8	A	51	PHE	0	0.087	0.056	9.854	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	52	ARG	1	0.945	0.968	10.536	0.177	0.177	0.000	0.000	0.000	0.000
10	A	53	SER	0	0.050	0.023	9.024	-0.061	-0.061	0.000	0.000	0.000	0.000
11	A	54	ASN	0	-0.013	-0.020	9.020	0.021	0.021	0.000	0.000	0.000	0.000
12	A	55	LYS	1	0.843	0.908	7.820	-0.299	-0.299	0.000	0.000	0.000	0.000
13	A	56	PHE	0	0.091	0.062	8.981	0.010	0.010	0.000	0.000	0.000	0.000
14	A	57	LEU	0	0.079	0.046	8.556	0.141	0.141	0.000	0.000	0.000	0.000
15	A	58	THR	0	-0.108	-0.056	11.844	-0.108	-0.108	0.000	0.000	0.000	0.000
16	A	59	LEU	0	0.072	0.040	15.069	0.031	0.031	0.000	0.000	0.000	0.000
17	A	60	PHE	0	-0.032	-0.047	17.486	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	61	LYS	1	0.899	0.986	16.746	-0.375	-0.375	0.000	0.000	0.000	0.000
19	A	62	ASN	0	0.053	0.007	21.741	0.009	0.009	0.000	0.000	0.000	0.000
20	A	63	GLN	0	-0.003	0.017	25.391	0.000	0.000	0.000	0.000	0.000	0.000
21	A	64	HIS	0	-0.011	0.016	26.908	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	65	GLY	0	0.086	0.020	25.143	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	66	SER	0	-0.053	-0.024	19.885	0.021	0.021	0.000	0.000	0.000	0.000
24	A	67	LEU	0	0.081	0.059	19.451	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	68	ARG	1	0.799	0.857	14.747	-0.207	-0.207	0.000	0.000	0.000	0.000
26	A	69	LEU	0	0.010	0.015	13.990	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	70	LEU	0	0.000	0.030	10.548	0.079	0.079	0.000	0.000	0.000	0.000
28	A	71	GLN	0	-0.007	-0.009	4.965	0.496	0.496	0.000	0.000	0.000	0.000
29	A	72	ARG	1	0.901	0.946	9.961	-0.275	-0.275	0.000	0.000	0.000	0.000
30	A	73	PHE	0	0.013	0.005	9.315	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	74	ASN	0	0.011	-0.009	10.467	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	75	GLU	-1	-0.921	-0.957	6.647	0.140	0.140	0.000	0.000	0.000	0.000
33	A	76	ASP	-1	-0.726	-0.866	4.408	-1.229	-1.155	-0.001	-0.019	-0.054	0.000
34	A	77	THR	0	-0.127	-0.060	6.769	-0.251	-0.251	0.000	0.000	0.000	0.000
35	A	78	GLU	-1	-0.908	-0.946	9.700	-0.364	-0.364	0.000	0.000	0.000	0.000
36	A	79	LYS	1	0.899	0.962	13.091	0.643	0.643	0.000	0.000	0.000	0.000
37	A	80	LEU	0	-0.083	-0.030	10.927	0.048	0.048	0.000	0.000	0.000	0.000
38	A	81	GLU	-1	-0.808	-0.926	14.677	-0.235	-0.235	0.000	0.000	0.000	0.000
39	A	82	ASN	0	-0.025	-0.001	16.482	0.013	0.013	0.000	0.000	0.000	0.000
40	A	83	LEU	0	-0.076	-0.045	15.434	0.025	0.025	0.000	0.000	0.000	0.000
41	A	84	ARG	1	0.904	0.963	15.597	0.121	0.121	0.000	0.000	0.000	0.000
42	A	85	ASP	-1	-0.844	-0.927	16.823	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	86	TYR	0	-0.006	0.011	17.810	0.016	0.016	0.000	0.000	0.000	0.000
44	A	87	ARG	1	0.829	0.898	12.247	-0.214	-0.214	0.000	0.000	0.000	0.000
45	A	88	VAL	0	0.038	0.035	15.543	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	89	LEU	0	0.001	-0.001	16.010	0.040	0.040	0.000	0.000	0.000	0.000
47	A	90	GLU	-1	-0.882	-0.936	17.373	0.124	0.124	0.000	0.000	0.000	0.000
48	A	91	TYR	0	-0.004	-0.010	19.402	0.030	0.030	0.000	0.000	0.000	0.000
49	A	92	CYS	0	-0.005	-0.010	22.435	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	93	SER	0	0.000	0.004	24.459	0.007	0.007	0.000	0.000	0.000	0.000
51	A	94	LYS	1	0.974	0.962	27.453	-0.131	-0.131	0.000	0.000	0.000	0.000
52	A	95	PRO	0	-0.014	0.036	30.391	0.001	0.001	0.000	0.000	0.000	0.000
53	A	96	ASN	0	-0.019	-0.018	34.017	0.003	0.003	0.000	0.000	0.000	0.000
54	A	97	THR	0	-0.048	-0.059	31.261	0.005	0.005	0.000	0.000	0.000	0.000
55	A	98	LEU	0	0.047	0.026	32.333	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	99	LEU	0	-0.058	0.009	26.230	0.009	0.009	0.000	0.000	0.000	0.000
57	A	100	LEU	0	0.011	-0.013	29.770	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	101	PRO	0	0.017	0.022	30.161	0.005	0.005	0.000	0.000	0.000	0.000
59	A	102	HIS	1	0.798	0.902	26.622	-0.106	-0.106	0.000	0.000	0.000	0.000
60	A	103	HIS	0	0.060	0.039	29.018	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	104	SER	0	-0.037	-0.026	24.378	0.006	0.006	0.000	0.000	0.000	0.000
62	A	105	ASP	-1	-0.799	-0.886	23.322	0.086	0.086	0.000	0.000	0.000	0.000
63	A	106	SER	0	-0.010	-0.018	23.181	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	107	ASP	-1	-0.800	-0.888	25.528	0.034	0.034	0.000	0.000	0.000	0.000
65	A	108	LEU	0	-0.018	-0.017	23.456	0.005	0.005	0.000	0.000	0.000	0.000
66	A	109	LEU	0	-0.008	0.007	25.157	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	110	VAL	0	-0.078	-0.043	25.247	0.007	0.007	0.000	0.000	0.000	0.000
68	A	111	LEU	0	0.078	0.032	24.112	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	112	VAL	0	-0.019	0.054	26.731	0.011	0.011	0.000	0.000	0.000	0.000
70	A	113	LEU	0	-0.046	-0.003	22.796	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	114	GLU	-1	-0.758	-0.897	26.377	0.071	0.071	0.000	0.000	0.000	0.000
72	A	115	GLY	0	0.025	0.019	29.010	0.008	0.008	0.000	0.000	0.000	0.000
73	A	116	GLN	0	0.025	0.008	31.860	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	117	ALA	0	0.005	-0.004	32.248	0.006	0.006	0.000	0.000	0.000	0.000
75	A	118	ILE	0	0.000	0.012	34.320	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	119	LEU	0	0.005	0.007	32.117	0.006	0.006	0.000	0.000	0.000	0.000
77	A	120	VAL	0	0.029	0.023	35.121	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	121	LEU	0	-0.055	-0.048	33.119	0.005	0.005	0.000	0.000	0.000	0.000
79	A	122	VAL	0	-0.038	-0.027	36.117	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	123	ASN	0	0.034	0.010	37.393	0.001	0.001	0.000	0.000	0.000	0.000
81	A	124	PRO	0	-0.035	0.009	39.924	0.003	0.003	0.000	0.000	0.000	0.000
82	A	125	ASP	-1	-0.903	-0.976	41.812	0.032	0.032	0.000	0.000	0.000	0.000
83	A	126	GLY	0	-0.014	-0.006	43.391	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	127	ARG	1	0.873	0.940	41.009	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	128	ASP	-1	-0.837	-0.912	40.050	0.030	0.030	0.000	0.000	0.000	0.000
86	A	129	THR	0	-0.034	-0.020	39.203	0.004	0.004	0.000	0.000	0.000	0.000
87	A	130	TYR	0	0.010	0.010	37.126	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	131	LYS	1	0.899	0.950	37.649	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	132	LEU	0	-0.027	-0.009	31.607	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	133	ASP	-1	-0.875	-0.938	34.689	0.038	0.038	0.000	0.000	0.000	0.000
91	A	134	GLN	0	0.020	-0.073	30.849	0.002	0.002	0.000	0.000	0.000	0.000
92	A	135	GLY	0	-0.053	-0.019	31.030	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	136	ASP	-1	-0.850	-0.904	31.790	0.025	0.025	0.000	0.000	0.000	0.000
94	A	137	ALA	0	-0.042	-0.068	29.267	0.004	0.004	0.000	0.000	0.000	0.000
95	A	138	ILE	0	-0.015	0.000	30.352	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	139	LYS	1	0.958	0.976	29.996	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	140	ILE	0	-0.033	-0.001	28.984	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	141	GLN	0	0.010	-0.011	29.729	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	142	ALA	0	0.019	0.014	28.402	0.005	0.005	0.000	0.000	0.000	0.000
100	A	143	GLY	0	-0.060	-0.024	29.782	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	144	THR	0	-0.006	0.006	31.534	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	145	PRO	0	0.007	-0.002	31.750	0.007	0.007	0.000	0.000	0.000	0.000
103	A	146	PHE	0	0.006	0.007	26.527	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	147	TYR	0	-0.004	-0.025	31.833	0.007	0.007	0.000	0.000	0.000	0.000
105	A	148	LEU	0	-0.007	0.007	28.039	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	149	ILE	0	0.013	0.009	31.954	0.005	0.005	0.000	0.000	0.000	0.000
107	A	150	ASN	0	-0.011	0.000	31.152	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	151	PRO	0	-0.030	-0.023	33.801	0.002	0.002	0.000	0.000	0.000	0.000
109	A	152	ASP	-1	-0.934	-0.961	36.885	0.051	0.051	0.000	0.000	0.000	0.000
110	A	153	ASN	0	0.029	0.016	35.578	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	154	ASN	0	-0.050	-0.014	36.753	0.002	0.002	0.000	0.000	0.000	0.000
112	A	155	GLN	0	-0.053	-0.040	28.630	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	156	ASN	0	-0.093	-0.059	28.475	0.001	0.001	0.000	0.000	0.000	0.000
114	A	157	LEU	0	0.024	0.037	28.320	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	158	ARG	1	0.779	0.879	22.450	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	159	ILE	0	0.034	0.026	23.903	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	160	LEU	0	-0.018	-0.005	19.368	0.016	0.016	0.000	0.000	0.000	0.000
118	A	161	LYS	1	0.919	0.943	21.020	-0.121	-0.121	0.000	0.000	0.000	0.000
119	A	162	PHE	0	-0.009	0.011	18.577	0.013	0.013	0.000	0.000	0.000	0.000
120	A	163	ALA	0	0.014	-0.005	20.238	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	164	ILE	0	0.019	0.009	21.184	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	165	THR	0	-0.067	-0.046	20.002	0.006	0.006	0.000	0.000	0.000	0.000
123	A	166	PHE	0	0.086	0.052	23.042	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	167	ARG	1	0.862	0.923	22.799	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	168	ARG	1	0.943	0.988	17.582	-0.115	-0.115	0.000	0.000	0.000	0.000
126	A	169	PRO	0	0.057	0.021	20.459	0.015	0.015	0.000	0.000	0.000	0.000
127	A	170	GLY	0	0.064	0.025	17.085	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	171	THR	0	-0.147	-0.087	16.240	0.044	0.044	0.000	0.000	0.000	0.000
129	A	172	VAL	0	-0.018	0.012	18.147	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	173	GLU	-1	-0.932	-0.964	19.917	0.199	0.199	0.000	0.000	0.000	0.000
131	A	174	ASP	-1	-0.875	-0.947	22.249	0.121	0.121	0.000	0.000	0.000	0.000
132	A	175	PHE	0	-0.009	0.007	24.493	0.006	0.006	0.000	0.000	0.000	0.000
133	A	176	PHE	0	-0.028	-0.032	24.654	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	177	LEU	0	0.050	0.030	29.142	0.000	0.000	0.000	0.000	0.000	0.000
135	A	178	SER	0	-0.003	-0.003	31.854	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	179	SER	0	0.038	0.024	30.965	0.009	0.009	0.000	0.000	0.000	0.000
137	A	180	THR	0	-0.061	-0.013	27.944	0.007	0.007	0.000	0.000	0.000	0.000
138	A	181	LYS	1	0.826	0.915	27.726	-0.131	-0.131	0.000	0.000	0.000	0.000
139	A	182	ARG	1	0.870	0.951	20.661	-0.247	-0.247	0.000	0.000	0.000	0.000
140	A	183	LEU	0	0.044	0.012	23.029	0.005	0.005	0.000	0.000	0.000	0.000
141	A	184	PRO	0	0.029	0.016	26.778	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	185	SER	0	0.058	0.043	29.941	0.003	0.003	0.000	0.000	0.000	0.000
143	A	186	TYR	0	0.081	0.025	30.268	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	187	LEU	0	-0.038	-0.015	31.840	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	188	SER	0	-0.046	-0.017	33.555	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	189	ALA	0	-0.034	-0.012	32.018	0.000	0.000	0.000	0.000	0.000	0.000
147	A	190	PHE	0	-0.064	-0.013	34.129	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	191	SER	0	0.056	0.013	37.629	0.001	0.001	0.000	0.000	0.000	0.000
149	A	192	LYS	1	1.033	1.025	40.686	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	193	ASN	0	-0.006	-0.003	43.843	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	194	PHE	0	-0.046	-0.014	40.857	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	195	LEU	0	0.020	-0.010	39.101	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	196	GLU	-1	-0.846	-0.937	43.170	0.051	0.051	0.000	0.000	0.000	0.000
154	A	197	ALA	0	0.029	0.018	46.970	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	198	SER	0	-0.119	-0.051	43.611	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	199	TYR	0	-0.046	-0.057	40.100	0.000	0.000	0.000	0.000	0.000	0.000
157	A	200	ASP	-1	-0.990	-0.977	46.763	0.037	0.037	0.000	0.000	0.000	0.000
158	A	201	SER	0	-0.027	-0.007	47.847	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	202	PRO	0	-0.053	-0.023	49.469	0.000	0.000	0.000	0.000	0.000	0.000
160	A	203	TYR	0	0.021	0.020	40.174	0.002	0.002	0.000	0.000	0.000	0.000
161	A	204	ASP	-1	-0.912	-0.935	44.961	0.068	0.068	0.000	0.000	0.000	0.000
162	A	205	GLU	-1	-0.910	-1.069	45.655	0.051	0.051	0.000	0.000	0.000	0.000
163	A	206	ILE	0	0.023	0.042	42.235	0.002	0.002	0.000	0.000	0.000	0.000
164	A	207	GLU	-1	-0.818	-0.915	40.997	0.083	0.083	0.000	0.000	0.000	0.000
165	A	208	GLN	0	-0.029	0.045	40.859	0.007	0.007	0.000	0.000	0.000	0.000
166	A	209	THR	0	-0.183	-0.082	42.312	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	210	LEU	0	-0.041	-0.007	36.990	0.001	0.001	0.000	0.000	0.000	0.000
168	A	211	LEU	0	-0.110	-0.045	33.612	0.008	0.008	0.000	0.000	0.000	0.000
169	A	212	GLN	0	0.055	0.004	34.532	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	213	GLU	-1	-0.885	-0.975	33.479	0.121	0.121	0.000	0.000	0.000	0.000
171	A	214	GLU	-1	-0.816	-0.882	31.616	0.108	0.108	0.000	0.000	0.000	0.000
172	A	215	GLN	0	0.064	0.037	30.553	0.012	0.012	0.000	0.000	0.000	0.000
173	A	216	GLU	-1	-1.026	-0.993	29.204	0.140	0.140	0.000	0.000	0.000	0.000
174	A	217	GLY	0	-0.038	-0.109	28.329	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	218	VAL	0	-0.022	-0.008	24.703	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	219	ILE	0	-0.030	-0.007	24.339	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	220	VAL	0	0.128	0.075	28.321	0.004	0.004	0.000	0.000	0.000	0.000
178	A	221	LYS	1	0.987	1.004	31.821	-0.081	-0.081	0.000	0.000	0.000	0.000
179	A	222	MET	0	0.008	0.005	34.760	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	223	PRO	0	0.054	0.071	37.920	0.000	0.000	0.000	0.000	0.000	0.000
181	A	224	LYS	1	0.845	0.875	37.313	-0.055	-0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:ALA)