FMO DATABASE

FMODB ID: 2J37R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1920562.922003
FMO2-HF: Nuclear repulsion	1848303.551262
FMO2-HF: Total energy	-72259.370741
FMO2-MP2: Total energy	-72474.436212

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.
-5.463	-0.684	1.636	-2.761	-3.653	-0.022

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 : -0.030 / q_NPA : -0.023

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	-0.007	2.963	0.861	2.249	0.055	-0.538	-0.904	0.000
4	A	47	ASN	0	-0.010	0.002	2.541	-2.823	-1.106	1.317	-1.316	-1.717	-0.013
5	A	48	PRO	0	0.035	0.018	5.237	0.320	0.343	-0.001	-0.001	-0.021	0.000
6	A	49	TYR	0	0.018	-0.034	8.847	0.139	0.139	0.000	0.000	0.000	0.000
7	A	50	LEU	0	-0.032	0.001	7.885	0.111	0.111	0.000	0.000	0.000	0.000
8	A	51	PHE	0	0.098	0.046	9.031	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	52	ARG	1	0.863	0.949	10.514	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	53	SER	0	0.060	0.027	8.351	0.054	0.054	0.000	0.000	0.000	0.000
11	A	54	ASN	0	-0.001	-0.016	8.448	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	55	LYS	1	0.891	0.940	7.152	-0.531	-0.531	0.000	0.000	0.000	0.000
13	A	56	PHE	0	0.076	0.039	8.924	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	57	LEU	0	0.046	0.034	8.139	0.089	0.089	0.000	0.000	0.000	0.000
15	A	58	THR	0	-0.022	-0.022	11.332	-0.094	-0.094	0.000	0.000	0.000	0.000
16	A	59	LEU	0	0.042	0.025	14.636	0.016	0.016	0.000	0.000	0.000	0.000
17	A	60	PHE	0	0.020	0.013	17.175	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	61	LYS	1	0.877	0.926	16.060	-0.371	-0.371	0.000	0.000	0.000	0.000
19	A	62	ASN	0	0.021	0.006	21.507	0.011	0.011	0.000	0.000	0.000	0.000
20	A	63	GLN	0	0.032	0.013	24.991	0.004	0.004	0.000	0.000	0.000	0.000
21	A	64	HIS	0	-0.012	-0.001	27.404	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	65	GLY	0	0.066	0.020	25.266	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	66	SER	0	-0.094	-0.035	19.744	0.021	0.021	0.000	0.000	0.000	0.000
24	A	67	LEU	0	0.060	0.033	18.875	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	68	ARG	1	0.800	0.898	14.626	-0.222	-0.222	0.000	0.000	0.000	0.000
26	A	69	LEU	0	0.037	0.016	13.186	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	70	LEU	0	-0.016	0.014	10.159	0.093	0.093	0.000	0.000	0.000	0.000
28	A	71	GLN	0	-0.043	-0.025	3.438	0.135	0.312	0.002	-0.029	-0.150	0.000
29	A	72	ARG	1	0.822	0.883	8.884	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	73	PHE	0	0.002	-0.009	8.826	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	74	ASN	0	-0.018	-0.029	9.939	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	75	GLU	-1	-0.828	-0.892	6.211	-0.060	-0.060	0.000	0.000	0.000	0.000
33	A	76	ASP	-1	-0.809	-0.901	2.901	-2.981	-1.507	0.263	-0.877	-0.861	-0.009
34	A	77	THR	0	-0.015	-0.004	6.068	-0.143	-0.143	0.000	0.000	0.000	0.000
35	A	78	GLU	-1	-0.876	-0.943	9.166	-0.319	-0.319	0.000	0.000	0.000	0.000
36	A	79	LYS	1	0.854	0.933	12.635	0.448	0.448	0.000	0.000	0.000	0.000
37	A	80	LEU	0	0.010	0.011	10.704	0.051	0.051	0.000	0.000	0.000	0.000
38	A	81	GLU	-1	-0.729	-0.824	14.066	-0.248	-0.248	0.000	0.000	0.000	0.000
39	A	82	ASN	0	-0.038	-0.026	15.704	0.009	0.009	0.000	0.000	0.000	0.000
40	A	83	LEU	0	-0.017	-0.015	15.060	0.024	0.024	0.000	0.000	0.000	0.000
41	A	84	ARG	1	0.823	0.907	14.734	0.191	0.191	0.000	0.000	0.000	0.000
42	A	85	ASP	-1	-0.874	-0.940	15.810	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	86	TYR	0	-0.003	0.021	17.067	0.024	0.024	0.000	0.000	0.000	0.000
44	A	87	ARG	1	0.794	0.890	10.834	-0.157	-0.157	0.000	0.000	0.000	0.000
45	A	88	VAL	0	0.029	0.030	14.861	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	89	LEU	0	0.008	-0.014	15.088	0.037	0.037	0.000	0.000	0.000	0.000
47	A	90	GLU	-1	-0.842	-0.890	17.343	0.163	0.163	0.000	0.000	0.000	0.000
48	A	91	TYR	0	0.010	0.003	19.026	0.020	0.020	0.000	0.000	0.000	0.000
49	A	92	CYS	0	-0.057	-0.033	22.112	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	93	SER	0	0.063	0.043	24.132	0.007	0.007	0.000	0.000	0.000	0.000
51	A	94	LYS	1	0.853	0.910	26.892	-0.140	-0.140	0.000	0.000	0.000	0.000
52	A	95	PRO	0	0.051	0.049	30.210	0.001	0.001	0.000	0.000	0.000	0.000
53	A	96	ASN	0	-0.062	-0.049	33.760	0.005	0.005	0.000	0.000	0.000	0.000
54	A	97	THR	0	-0.056	-0.022	30.847	0.004	0.004	0.000	0.000	0.000	0.000
55	A	98	LEU	0	0.027	0.010	32.096	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	99	LEU	0	-0.058	-0.001	25.775	0.008	0.008	0.000	0.000	0.000	0.000
57	A	100	LEU	0	0.041	0.006	29.364	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	101	PRO	0	-0.010	0.000	29.942	0.003	0.003	0.000	0.000	0.000	0.000
59	A	102	HIS	1	0.859	0.944	26.297	-0.086	-0.086	0.000	0.000	0.000	0.000
60	A	103	HIS	0	0.072	0.064	29.384	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	104	SER	0	-0.033	-0.057	24.630	0.010	0.010	0.000	0.000	0.000	0.000
62	A	105	ASP	-1	-0.831	-0.888	23.269	0.032	0.032	0.000	0.000	0.000	0.000
63	A	106	SER	0	-0.020	-0.037	22.317	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	107	ASP	-1	-0.778	-0.873	24.684	0.024	0.024	0.000	0.000	0.000	0.000
65	A	108	LEU	0	-0.037	-0.026	23.220	0.006	0.006	0.000	0.000	0.000	0.000
66	A	109	LEU	0	0.011	0.020	24.571	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	110	VAL	0	-0.037	-0.022	24.249	0.009	0.009	0.000	0.000	0.000	0.000
68	A	111	LEU	0	0.024	0.000	23.743	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	112	VAL	0	0.009	0.005	25.843	0.012	0.012	0.000	0.000	0.000	0.000
70	A	113	LEU	0	-0.041	-0.018	21.818	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	114	GLU	-1	-0.807	-0.892	26.015	0.099	0.099	0.000	0.000	0.000	0.000
72	A	115	GLY	0	0.037	0.031	28.208	0.005	0.005	0.000	0.000	0.000	0.000
73	A	116	GLN	0	0.009	-0.001	31.351	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	117	ALA	0	-0.006	-0.006	31.438	0.006	0.006	0.000	0.000	0.000	0.000
75	A	118	ILE	0	-0.006	-0.003	33.581	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	119	LEU	0	-0.013	0.009	31.142	0.005	0.005	0.000	0.000	0.000	0.000
77	A	120	VAL	0	-0.008	-0.005	34.211	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	121	LEU	0	0.005	-0.002	32.714	0.004	0.004	0.000	0.000	0.000	0.000
79	A	122	VAL	0	-0.032	-0.029	35.658	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	123	ASN	0	-0.010	-0.024	37.374	0.000	0.000	0.000	0.000	0.000	0.000
81	A	124	PRO	0	-0.025	-0.008	39.521	0.002	0.002	0.000	0.000	0.000	0.000
82	A	125	ASP	-1	-0.828	-0.899	41.313	0.024	0.024	0.000	0.000	0.000	0.000
83	A	126	GLY	0	-0.014	-0.008	43.747	0.001	0.001	0.000	0.000	0.000	0.000
84	A	127	ARG	1	0.810	0.880	40.573	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	128	ASP	-1	-0.863	-0.900	38.876	0.028	0.028	0.000	0.000	0.000	0.000
86	A	129	THR	0	-0.009	-0.015	38.149	0.003	0.003	0.000	0.000	0.000	0.000
87	A	130	TYR	0	0.002	0.001	36.209	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	131	LYS	1	0.798	0.872	36.619	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	132	LEU	0	-0.017	0.003	31.061	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	133	ASP	-1	-0.816	-0.906	34.045	0.048	0.048	0.000	0.000	0.000	0.000
91	A	134	GLN	0	0.013	-0.010	29.200	0.004	0.004	0.000	0.000	0.000	0.000
92	A	135	GLY	0	-0.035	-0.014	30.227	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	136	ASP	-1	-0.844	-0.897	31.155	0.033	0.033	0.000	0.000	0.000	0.000
94	A	137	ALA	0	-0.038	-0.036	29.189	0.005	0.005	0.000	0.000	0.000	0.000
95	A	138	ILE	0	0.003	0.007	29.627	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	139	LYS	1	0.796	0.869	28.428	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	140	ILE	0	0.004	0.011	28.354	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	141	GLN	0	0.052	0.032	28.762	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	142	ALA	0	0.036	0.025	28.294	0.004	0.004	0.000	0.000	0.000	0.000
100	A	143	GLY	0	-0.038	-0.009	29.154	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	144	THR	0	-0.013	-0.016	31.131	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	145	PRO	0	-0.007	-0.002	31.199	0.006	0.006	0.000	0.000	0.000	0.000
103	A	146	PHE	0	-0.001	-0.010	26.523	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	147	TYR	0	0.017	0.001	31.260	0.005	0.005	0.000	0.000	0.000	0.000
105	A	148	LEU	0	-0.026	-0.010	27.860	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	149	ILE	0	0.020	0.008	31.511	0.006	0.006	0.000	0.000	0.000	0.000
107	A	150	ASN	0	0.006	-0.003	29.980	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	151	PRO	0	0.055	0.020	33.180	0.001	0.001	0.000	0.000	0.000	0.000
109	A	152	ASP	-1	-0.930	-0.957	35.878	0.059	0.059	0.000	0.000	0.000	0.000
110	A	153	ASN	0	0.034	0.019	35.044	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	154	ASN	0	-0.041	-0.029	36.417	0.000	0.000	0.000	0.000	0.000	0.000
112	A	155	GLN	0	-0.056	-0.034	28.968	0.000	0.000	0.000	0.000	0.000	0.000
113	A	156	ASN	0	-0.044	-0.030	28.187	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	157	LEU	0	0.027	0.040	27.831	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	158	ARG	1	0.800	0.872	20.603	-0.110	-0.110	0.000	0.000	0.000	0.000
116	A	159	ILE	0	0.028	0.020	24.079	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	160	LEU	0	-0.019	0.001	18.611	0.017	0.017	0.000	0.000	0.000	0.000
118	A	161	LYS	1	0.918	0.951	20.722	-0.117	-0.117	0.000	0.000	0.000	0.000
119	A	162	PHE	0	-0.008	-0.006	18.545	0.013	0.013	0.000	0.000	0.000	0.000
120	A	163	ALA	0	0.013	0.002	19.358	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	164	ILE	0	0.003	-0.006	20.090	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	165	THR	0	-0.057	-0.044	18.726	0.000	0.000	0.000	0.000	0.000	0.000
123	A	166	PHE	0	0.031	0.000	21.938	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	167	ARG	1	0.784	0.877	22.368	-0.054	-0.054	0.000	0.000	0.000	0.000
125	A	168	ARG	1	0.928	0.947	17.599	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	169	PRO	0	0.021	0.024	19.544	0.011	0.011	0.000	0.000	0.000	0.000
127	A	170	GLY	0	0.080	0.051	15.789	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	171	THR	0	-0.138	-0.070	15.364	0.026	0.026	0.000	0.000	0.000	0.000
129	A	172	VAL	0	0.052	0.044	17.558	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	173	GLU	-1	-0.793	-0.883	19.073	0.099	0.099	0.000	0.000	0.000	0.000
131	A	174	ASP	-1	-0.857	-0.917	21.742	0.098	0.098	0.000	0.000	0.000	0.000
132	A	175	PHE	0	-0.033	-0.005	23.992	0.008	0.008	0.000	0.000	0.000	0.000
133	A	176	PHE	0	-0.002	-0.021	23.942	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	177	LEU	0	0.058	0.035	28.786	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	178	SER	0	0.030	0.039	31.711	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	179	SER	0	-0.001	-0.004	30.728	0.007	0.007	0.000	0.000	0.000	0.000
137	A	180	THR	0	-0.022	-0.015	27.235	0.007	0.007	0.000	0.000	0.000	0.000
138	A	181	LYS	1	0.828	0.896	27.665	-0.115	-0.115	0.000	0.000	0.000	0.000
139	A	182	ARG	1	0.806	0.894	18.714	-0.228	-0.228	0.000	0.000	0.000	0.000
140	A	183	LEU	0	0.028	0.010	23.285	0.005	0.005	0.000	0.000	0.000	0.000
141	A	184	PRO	0	0.051	0.038	26.456	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	185	SER	0	0.027	0.014	29.393	0.001	0.001	0.000	0.000	0.000	0.000
143	A	186	TYR	0	-0.006	-0.006	29.783	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	187	LEU	0	0.016	0.005	31.473	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	188	SER	0	-0.029	-0.034	32.912	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	189	ALA	0	-0.024	-0.002	31.807	0.000	0.000	0.000	0.000	0.000	0.000
147	A	190	PHE	0	-0.049	-0.009	33.900	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	191	SER	0	0.009	0.003	37.384	0.001	0.001	0.000	0.000	0.000	0.000
149	A	192	LYS	1	0.899	0.936	40.382	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	193	ASN	0	0.036	0.001	43.167	0.000	0.000	0.000	0.000	0.000	0.000
151	A	194	PHE	0	-0.039	-0.013	40.179	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	195	LEU	0	0.019	0.026	38.972	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	196	GLU	-1	-0.780	-0.888	42.918	0.035	0.035	0.000	0.000	0.000	0.000
154	A	197	ALA	0	0.007	0.002	46.655	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	198	SER	0	-0.095	-0.065	43.194	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	199	TYR	0	-0.056	-0.036	39.838	0.001	0.001	0.000	0.000	0.000	0.000
157	A	200	ASP	-1	-0.964	-0.953	46.676	0.026	0.026	0.000	0.000	0.000	0.000
158	A	201	SER	0	-0.015	0.006	47.750	0.000	0.000	0.000	0.000	0.000	0.000
159	A	202	PRO	0	-0.011	-0.013	48.529	0.000	0.000	0.000	0.000	0.000	0.000
160	A	203	TYR	0	-0.014	-0.053	40.076	0.001	0.001	0.000	0.000	0.000	0.000
161	A	204	ASP	-1	-0.963	-0.963	44.534	0.050	0.050	0.000	0.000	0.000	0.000
162	A	205	GLU	-1	-0.930	-0.981	45.732	0.038	0.038	0.000	0.000	0.000	0.000
163	A	206	ILE	0	0.060	0.045	41.879	0.002	0.002	0.000	0.000	0.000	0.000
164	A	207	GLU	-1	-0.875	-0.924	39.996	0.064	0.064	0.000	0.000	0.000	0.000
165	A	208	GLN	0	-0.039	-0.020	40.357	0.006	0.006	0.000	0.000	0.000	0.000
166	A	209	THR	0	-0.053	-0.031	41.979	0.000	0.000	0.000	0.000	0.000	0.000
167	A	210	LEU	0	-0.070	-0.029	36.943	0.001	0.001	0.000	0.000	0.000	0.000
168	A	211	LEU	0	-0.081	-0.021	34.410	0.007	0.007	0.000	0.000	0.000	0.000
169	A	212	GLN	0	0.022	0.003	34.411	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	213	GLU	-1	-0.888	-0.924	33.285	0.104	0.104	0.000	0.000	0.000	0.000
171	A	214	GLU	-1	-0.801	-0.916	31.161	0.096	0.096	0.000	0.000	0.000	0.000
172	A	215	GLN	0	-0.080	-0.051	29.964	0.007	0.007	0.000	0.000	0.000	0.000
173	A	216	GLU	-1	-0.838	-0.896	28.623	0.134	0.134	0.000	0.000	0.000	0.000
174	A	217	GLY	0	-0.043	-0.027	27.372	0.007	0.007	0.000	0.000	0.000	0.000
175	A	218	VAL	0	-0.002	0.004	23.802	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	219	ILE	0	-0.055	-0.023	23.925	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	220	VAL	0	0.073	0.036	28.068	0.005	0.005	0.000	0.000	0.000	0.000
178	A	221	LYS	1	0.838	0.921	31.632	-0.089	-0.089	0.000	0.000	0.000	0.000
179	A	222	MET	0	0.038	0.027	34.722	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	223	PRO	0	0.043	0.013	37.685	0.001	0.001	0.000	0.000	0.000	0.000
181	A	224	LYS	1	0.952	0.982	37.509	-0.053	-0.053	0.000	0.000	0.000	0.000

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