FMO DATABASE

FMODB ID: 72V3K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1920909.026492
FMO2-HF: Nuclear repulsion	1848652.362115
FMO2-HF: Total energy	-72256.664376
FMO2-MP2: Total energy	-72472.041277

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.
-9.058	-1.974	0.515	-3.69	-3.908	-0.019

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 : 0.002 / q_NPA : -0.031

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	-0.017	0.022	3.155	-3.065	1.682	-0.109	-2.400	-2.238	-0.004
4	A	47	ASN	0	-0.015	-0.010	2.814	-5.514	-3.332	0.626	-1.263	-1.546	-0.015
5	A	48	PRO	0	0.035	0.010	5.380	0.573	0.608	-0.001	0.000	-0.032	0.000
6	A	49	TYR	0	-0.002	-0.029	8.858	0.180	0.180	0.000	0.000	0.000	0.000
7	A	50	LEU	0	-0.021	0.001	8.463	0.150	0.150	0.000	0.000	0.000	0.000
8	A	51	PHE	0	0.094	0.056	9.988	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	52	ARG	1	0.896	0.948	10.911	0.193	0.193	0.000	0.000	0.000	0.000
10	A	53	SER	0	0.069	0.030	9.066	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	54	ASN	0	-0.007	-0.020	9.102	0.017	0.017	0.000	0.000	0.000	0.000
12	A	55	LYS	1	0.875	0.930	7.377	-0.332	-0.332	0.000	0.000	0.000	0.000
13	A	56	PHE	0	0.117	0.070	8.914	0.020	0.020	0.000	0.000	0.000	0.000
14	A	57	LEU	0	0.066	0.043	8.334	0.138	0.138	0.000	0.000	0.000	0.000
15	A	58	THR	0	-0.048	-0.032	11.855	-0.103	-0.103	0.000	0.000	0.000	0.000
16	A	59	LEU	0	0.069	0.035	15.054	0.034	0.034	0.000	0.000	0.000	0.000
17	A	60	PHE	0	-0.012	-0.022	17.483	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	61	LYS	1	0.878	0.960	16.412	-0.375	-0.375	0.000	0.000	0.000	0.000
19	A	62	ASN	0	0.031	-0.007	21.725	0.011	0.011	0.000	0.000	0.000	0.000
20	A	63	GLN	0	0.037	0.052	25.371	0.000	0.000	0.000	0.000	0.000	0.000
21	A	64	HIS	0	-0.071	-0.047	26.906	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	65	GLY	0	0.070	0.019	25.159	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	66	SER	0	-0.038	-0.016	19.898	0.021	0.021	0.000	0.000	0.000	0.000
24	A	67	LEU	0	0.036	0.035	19.333	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	68	ARG	1	0.753	0.854	14.940	-0.173	-0.173	0.000	0.000	0.000	0.000
26	A	69	LEU	0	0.036	0.010	14.008	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	70	LEU	0	-0.028	0.007	10.631	0.080	0.080	0.000	0.000	0.000	0.000
28	A	71	GLN	0	-0.026	-0.022	5.087	0.402	0.402	0.000	0.000	0.000	0.000
29	A	72	ARG	1	0.842	0.915	9.941	-0.316	-0.316	0.000	0.000	0.000	0.000
30	A	73	PHE	0	0.006	-0.005	9.371	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	74	ASN	0	-0.063	-0.061	10.573	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	75	GLU	-1	-0.840	-0.895	6.735	0.221	0.221	0.000	0.000	0.000	0.000
33	A	76	ASP	-1	-0.782	-0.911	4.322	-0.999	-0.879	-0.001	-0.027	-0.092	0.000
34	A	77	THR	0	-0.114	-0.037	6.911	-0.202	-0.202	0.000	0.000	0.000	0.000
35	A	78	GLU	-1	-0.877	-0.940	9.859	-0.347	-0.347	0.000	0.000	0.000	0.000
36	A	79	LYS	1	0.870	0.941	13.315	0.543	0.543	0.000	0.000	0.000	0.000
37	A	80	LEU	0	-0.039	-0.008	11.458	0.045	0.045	0.000	0.000	0.000	0.000
38	A	81	GLU	-1	-0.690	-0.821	14.807	-0.154	-0.154	0.000	0.000	0.000	0.000
39	A	82	ASN	0	-0.041	-0.013	16.607	0.010	0.010	0.000	0.000	0.000	0.000
40	A	83	LEU	0	-0.037	-0.034	15.652	0.021	0.021	0.000	0.000	0.000	0.000
41	A	84	ARG	1	0.820	0.897	15.960	0.110	0.110	0.000	0.000	0.000	0.000
42	A	85	ASP	-1	-0.857	-0.928	16.874	0.005	0.005	0.000	0.000	0.000	0.000
43	A	86	TYR	0	0.011	0.021	17.857	0.014	0.014	0.000	0.000	0.000	0.000
44	A	87	ARG	1	0.815	0.903	11.875	-0.255	-0.255	0.000	0.000	0.000	0.000
45	A	88	VAL	0	0.037	0.035	15.541	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	89	LEU	0	-0.010	-0.019	15.977	0.041	0.041	0.000	0.000	0.000	0.000
47	A	90	GLU	-1	-0.836	-0.901	17.205	0.117	0.117	0.000	0.000	0.000	0.000
48	A	91	TYR	0	-0.006	-0.003	19.338	0.024	0.024	0.000	0.000	0.000	0.000
49	A	92	CYS	0	-0.039	-0.022	22.490	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	93	SER	0	0.057	0.023	24.503	0.008	0.008	0.000	0.000	0.000	0.000
51	A	94	LYS	1	0.899	0.929	27.013	-0.129	-0.129	0.000	0.000	0.000	0.000
52	A	95	PRO	0	0.041	0.048	30.416	0.002	0.002	0.000	0.000	0.000	0.000
53	A	96	ASN	0	0.004	0.001	34.049	0.005	0.005	0.000	0.000	0.000	0.000
54	A	97	THR	0	-0.057	-0.065	30.829	0.005	0.005	0.000	0.000	0.000	0.000
55	A	98	LEU	0	0.039	0.027	32.360	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	99	LEU	0	-0.042	0.018	26.096	0.009	0.009	0.000	0.000	0.000	0.000
57	A	100	LEU	0	0.004	-0.011	29.795	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	101	PRO	0	0.017	0.012	30.183	0.006	0.006	0.000	0.000	0.000	0.000
59	A	102	HIS	1	0.821	0.931	26.491	-0.109	-0.109	0.000	0.000	0.000	0.000
60	A	103	HIS	0	0.065	0.039	29.753	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	104	SER	0	-0.046	-0.055	25.164	0.012	0.012	0.000	0.000	0.000	0.000
62	A	105	ASP	-1	-0.812	-0.875	23.917	0.083	0.083	0.000	0.000	0.000	0.000
63	A	106	SER	0	-0.037	-0.036	23.279	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	107	ASP	-1	-0.790	-0.872	25.602	0.037	0.037	0.000	0.000	0.000	0.000
65	A	108	LEU	0	-0.038	-0.015	23.850	0.007	0.007	0.000	0.000	0.000	0.000
66	A	109	LEU	0	0.023	0.024	25.157	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	110	VAL	0	-0.064	-0.041	25.238	0.007	0.007	0.000	0.000	0.000	0.000
68	A	111	LEU	0	0.068	0.035	24.678	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	112	VAL	0	-0.018	0.007	26.699	0.011	0.011	0.000	0.000	0.000	0.000
70	A	113	LEU	0	-0.043	-0.004	22.690	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	114	GLU	-1	-0.753	-0.885	26.686	0.065	0.065	0.000	0.000	0.000	0.000
72	A	115	GLY	0	-0.003	0.021	28.962	0.008	0.008	0.000	0.000	0.000	0.000
73	A	116	GLN	0	0.067	0.032	31.802	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	117	ALA	0	-0.022	-0.007	32.101	0.006	0.006	0.000	0.000	0.000	0.000
75	A	118	ILE	0	-0.003	-0.005	34.266	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	119	LEU	0	0.013	0.006	32.012	0.006	0.006	0.000	0.000	0.000	0.000
77	A	120	VAL	0	0.000	0.007	35.158	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	121	LEU	0	-0.039	-0.037	33.391	0.005	0.005	0.000	0.000	0.000	0.000
79	A	122	VAL	0	-0.031	-0.021	36.321	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	123	ASN	0	-0.001	-0.008	37.446	0.003	0.003	0.000	0.000	0.000	0.000
81	A	124	PRO	0	-0.022	-0.009	39.981	0.002	0.002	0.000	0.000	0.000	0.000
82	A	125	ASP	-1	-0.908	-0.963	41.862	0.034	0.034	0.000	0.000	0.000	0.000
83	A	126	GLY	0	-0.014	-0.007	43.432	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	127	ARG	1	0.861	0.933	41.075	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	128	ASP	-1	-0.816	-0.884	39.866	0.032	0.032	0.000	0.000	0.000	0.000
86	A	129	THR	0	-0.005	-0.016	39.261	0.004	0.004	0.000	0.000	0.000	0.000
87	A	130	TYR	0	0.001	0.007	37.149	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	131	LYS	1	0.798	0.883	37.601	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	132	LEU	0	-0.035	-0.007	31.622	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	133	ASP	-1	-0.832	-0.896	34.643	0.038	0.038	0.000	0.000	0.000	0.000
91	A	134	GLN	0	0.025	-0.024	30.827	0.003	0.003	0.000	0.000	0.000	0.000
92	A	135	GLY	0	-0.060	-0.030	31.020	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	136	ASP	-1	-0.862	-0.915	31.787	0.025	0.025	0.000	0.000	0.000	0.000
94	A	137	ALA	0	-0.021	-0.052	29.566	0.004	0.004	0.000	0.000	0.000	0.000
95	A	138	ILE	0	-0.004	0.001	30.340	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	139	LYS	1	0.810	0.888	29.594	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	140	ILE	0	-0.021	-0.002	29.178	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	141	GLN	0	0.048	0.017	29.715	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	142	ALA	0	0.019	0.017	28.825	0.005	0.005	0.000	0.000	0.000	0.000
100	A	143	GLY	0	-0.058	-0.031	29.844	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	144	THR	0	0.004	0.010	31.594	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	145	PRO	0	-0.002	-0.004	31.805	0.006	0.006	0.000	0.000	0.000	0.000
103	A	146	PHE	0	0.011	0.003	26.701	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	147	TYR	0	0.010	-0.015	31.874	0.006	0.006	0.000	0.000	0.000	0.000
105	A	148	LEU	0	0.000	0.006	28.259	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	149	ILE	0	0.002	0.000	32.002	0.005	0.005	0.000	0.000	0.000	0.000
107	A	150	ASN	0	-0.005	-0.005	30.639	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	151	PRO	0	0.006	-0.004	33.844	0.002	0.002	0.000	0.000	0.000	0.000
109	A	152	ASP	-1	-0.935	-0.982	36.929	0.050	0.050	0.000	0.000	0.000	0.000
110	A	153	ASN	0	0.029	0.030	35.692	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	154	ASN	0	-0.055	-0.022	36.772	0.001	0.001	0.000	0.000	0.000	0.000
112	A	155	GLN	0	-0.040	-0.050	29.090	0.000	0.000	0.000	0.000	0.000	0.000
113	A	156	ASN	0	-0.072	-0.039	28.837	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	157	LEU	0	0.014	0.035	28.284	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	158	ARG	1	0.826	0.896	21.294	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	159	ILE	0	0.030	0.019	24.615	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	160	LEU	0	-0.029	-0.002	19.363	0.016	0.016	0.000	0.000	0.000	0.000
118	A	161	LYS	1	0.928	0.945	20.990	-0.136	-0.136	0.000	0.000	0.000	0.000
119	A	162	PHE	0	-0.005	0.007	19.129	0.015	0.015	0.000	0.000	0.000	0.000
120	A	163	ALA	0	0.007	-0.004	20.171	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	164	ILE	0	0.023	0.004	21.203	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	165	THR	0	-0.048	-0.022	20.195	0.007	0.007	0.000	0.000	0.000	0.000
123	A	166	PHE	0	0.094	0.031	23.059	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	167	ARG	1	0.797	0.875	22.676	-0.118	-0.118	0.000	0.000	0.000	0.000
125	A	168	ARG	1	0.926	0.964	17.725	-0.140	-0.140	0.000	0.000	0.000	0.000
126	A	169	PRO	0	0.005	0.005	20.544	0.017	0.017	0.000	0.000	0.000	0.000
127	A	170	GLY	0	0.102	0.049	17.123	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	171	THR	0	-0.125	-0.067	16.308	0.054	0.054	0.000	0.000	0.000	0.000
129	A	172	VAL	0	-0.003	0.017	18.048	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	173	GLU	-1	-0.812	-0.907	19.952	0.194	0.194	0.000	0.000	0.000	0.000
131	A	174	ASP	-1	-0.882	-0.935	22.281	0.125	0.125	0.000	0.000	0.000	0.000
132	A	175	PHE	0	-0.009	0.009	24.519	0.008	0.008	0.000	0.000	0.000	0.000
133	A	176	PHE	0	-0.003	-0.014	24.454	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	177	LEU	0	0.065	0.038	29.148	0.001	0.001	0.000	0.000	0.000	0.000
135	A	178	SER	0	0.022	0.026	31.911	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	179	SER	0	0.037	0.020	30.949	0.010	0.010	0.000	0.000	0.000	0.000
137	A	180	THR	0	-0.032	-0.011	27.545	0.007	0.007	0.000	0.000	0.000	0.000
138	A	181	LYS	1	0.867	0.908	27.607	-0.133	-0.133	0.000	0.000	0.000	0.000
139	A	182	ARG	1	0.822	0.927	19.488	-0.259	-0.259	0.000	0.000	0.000	0.000
140	A	183	LEU	0	0.044	0.015	23.351	0.006	0.006	0.000	0.000	0.000	0.000
141	A	184	PRO	0	0.040	0.026	26.741	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	185	SER	0	0.043	0.008	29.915	0.003	0.003	0.000	0.000	0.000	0.000
143	A	186	TYR	0	0.066	0.036	30.243	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	187	LEU	0	-0.040	-0.013	31.828	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	188	SER	0	-0.044	-0.039	33.472	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	189	ALA	0	-0.040	-0.017	31.972	0.000	0.000	0.000	0.000	0.000	0.000
147	A	190	PHE	0	-0.064	-0.019	34.100	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	191	SER	0	0.066	0.026	37.605	0.001	0.001	0.000	0.000	0.000	0.000
149	A	192	LYS	1	0.916	0.958	40.654	-0.057	-0.057	0.000	0.000	0.000	0.000
150	A	193	ASN	0	0.025	0.003	43.807	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	194	PHE	0	-0.028	-0.003	40.692	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	195	LEU	0	0.018	-0.003	39.063	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	196	GLU	-1	-0.793	-0.888	43.151	0.053	0.053	0.000	0.000	0.000	0.000
154	A	197	ALA	0	0.033	0.023	46.948	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	198	SER	0	-0.118	-0.062	43.590	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	199	TYR	0	-0.054	-0.059	40.125	0.000	0.000	0.000	0.000	0.000	0.000
157	A	200	ASP	-1	-0.965	-0.962	46.757	0.039	0.039	0.000	0.000	0.000	0.000
158	A	201	SER	0	-0.055	-0.015	47.812	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	202	PRO	0	-0.045	-0.010	49.440	0.000	0.000	0.000	0.000	0.000	0.000
160	A	203	TYR	0	0.003	-0.046	40.442	0.001	0.001	0.000	0.000	0.000	0.000
161	A	204	ASP	-1	-0.952	-0.947	44.922	0.069	0.069	0.000	0.000	0.000	0.000
162	A	205	GLU	-1	-0.898	-1.004	45.611	0.052	0.052	0.000	0.000	0.000	0.000
163	A	206	ILE	0	0.056	0.065	42.258	0.002	0.002	0.000	0.000	0.000	0.000
164	A	207	GLU	-1	-0.801	-0.886	40.465	0.088	0.088	0.000	0.000	0.000	0.000
165	A	208	GLN	0	-0.007	0.004	40.823	0.007	0.007	0.000	0.000	0.000	0.000
166	A	209	THR	0	-0.174	-0.089	42.299	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	210	LEU	0	-0.064	-0.034	37.442	0.001	0.001	0.000	0.000	0.000	0.000
168	A	211	LEU	0	-0.108	-0.038	34.322	0.009	0.009	0.000	0.000	0.000	0.000
169	A	212	GLN	0	0.013	-0.012	34.773	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	213	GLU	-1	-0.908	-0.952	33.708	0.124	0.124	0.000	0.000	0.000	0.000
171	A	214	GLU	-1	-0.799	-0.903	31.761	0.105	0.105	0.000	0.000	0.000	0.000
172	A	215	GLN	0	0.043	0.045	30.515	0.012	0.012	0.000	0.000	0.000	0.000
173	A	216	GLU	-1	-0.936	-0.923	29.168	0.142	0.142	0.000	0.000	0.000	0.000
174	A	217	GLY	0	-0.058	-0.097	28.334	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	218	VAL	0	-0.027	-0.012	24.447	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	219	ILE	0	-0.068	-0.019	24.309	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	220	VAL	0	0.125	0.080	28.326	0.004	0.004	0.000	0.000	0.000	0.000
178	A	221	LYS	1	0.820	0.895	31.819	-0.086	-0.086	0.000	0.000	0.000	0.000
179	A	222	MET	0	-0.013	-0.023	34.762	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	223	PRO	0	0.017	0.059	37.930	0.000	0.000	0.000	0.000	0.000	0.000
181	A	224	LYS	1	0.990	0.989	36.631	-0.054	-0.054	0.000	0.000	0.000	0.000

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