FMO DATABASE

FMODB ID: 4JLKN

Calculation Name: 4AXG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AXG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VMA3

Base Structure: X-ray

Registration Date: 2023-09-22

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2090422.839049
FMO2-HF: Nuclear repulsion	2016012.853367
FMO2-HF: Total energy	-74409.985682
FMO2-MP2: Total energy	-74627.453293

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:66:HIS)

Summations of interaction energy for fragment #1(A:66:HIS)

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.
-6.055	-3.708	0.006	-0.954	-1.399	0.001

Interaction energy analysis for fragmet #1(A:66:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.010

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	68	TYR	0	-0.025	-0.004	3.427	-4.621	-2.580	0.005	-0.890	-1.156	0.001
4	A	69	LYS	1	0.844	0.912	4.006	0.946	1.252	0.001	-0.064	-0.243	0.000
5	A	70	HIS	1	0.829	0.883	6.675	-0.887	-0.887	0.000	0.000	0.000	0.000
6	A	71	PRO	0	0.030	0.017	10.131	-0.199	-0.199	0.000	0.000	0.000	0.000
7	A	72	LEU	0	-0.018	0.001	12.918	0.034	0.034	0.000	0.000	0.000	0.000
8	A	73	MET	0	-0.031	-0.006	16.120	0.012	0.012	0.000	0.000	0.000	0.000
9	A	74	ASN	0	-0.054	-0.042	19.712	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	75	VAL	0	0.003	0.004	17.967	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	76	TRP	0	0.016	0.003	18.314	0.000	0.000	0.000	0.000	0.000	0.000
12	A	77	THR	0	-0.016	-0.023	18.913	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	78	LEU	0	-0.027	-0.001	18.949	0.042	0.042	0.000	0.000	0.000	0.000
14	A	79	TRP	0	0.037	0.001	21.326	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	80	TYR	0	-0.039	-0.040	24.488	0.001	0.001	0.000	0.000	0.000	0.000
16	A	81	LEU	0	-0.001	0.026	26.270	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	82	GLU	-1	-0.798	-0.918	28.982	-0.308	-0.308	0.000	0.000	0.000	0.000
18	A	83	ASN	0	-0.055	-0.049	30.959	0.011	0.011	0.000	0.000	0.000	0.000
19	A	84	ASP	-1	-0.783	-0.847	34.639	-0.154	-0.154	0.000	0.000	0.000	0.000
20	A	85	ARG	1	0.786	0.883	36.786	0.164	0.164	0.000	0.000	0.000	0.000
21	A	86	SER	0	-0.003	0.002	38.007	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	87	LYS	1	0.808	0.892	40.150	0.179	0.179	0.000	0.000	0.000	0.000
23	A	88	SER	0	0.011	-0.008	41.146	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	89	TRP	0	0.014	0.008	40.827	0.006	0.006	0.000	0.000	0.000	0.000
25	A	90	GLU	-1	-0.818	-0.899	37.940	-0.188	-0.188	0.000	0.000	0.000	0.000
26	A	91	ASP	-1	-0.831	-0.909	32.949	-0.223	-0.223	0.000	0.000	0.000	0.000
27	A	92	MET	0	-0.029	-0.014	32.657	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	93	GLN	0	-0.021	-0.013	28.799	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	94	ASN	0	0.027	0.024	25.560	0.000	0.000	0.000	0.000	0.000	0.000
30	A	95	GLU	-1	-0.788	-0.892	21.615	-0.398	-0.398	0.000	0.000	0.000	0.000
31	A	96	ILE	0	-0.056	-0.028	18.418	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	97	THR	0	0.008	-0.006	15.420	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	98	SER	0	0.004	-0.007	17.366	0.107	0.107	0.000	0.000	0.000	0.000
34	A	99	PHE	0	-0.032	-0.006	13.348	-0.105	-0.105	0.000	0.000	0.000	0.000
35	A	100	ASP	-1	-0.846	-0.931	13.059	-0.214	-0.214	0.000	0.000	0.000	0.000
36	A	101	THR	0	-0.011	-0.029	9.607	0.134	0.134	0.000	0.000	0.000	0.000
37	A	102	VAL	0	0.044	0.016	10.574	-0.137	-0.137	0.000	0.000	0.000	0.000
38	A	103	GLU	-1	-0.779	-0.870	5.153	0.510	0.510	0.000	0.000	0.000	0.000
39	A	104	ASP	-1	-0.774	-0.838	8.149	-1.794	-1.794	0.000	0.000	0.000	0.000
40	A	105	PHE	0	0.020	0.024	9.786	-0.064	-0.064	0.000	0.000	0.000	0.000
41	A	106	TRP	0	0.015	-0.005	9.919	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	107	SER	0	-0.057	-0.039	7.778	-0.254	-0.254	0.000	0.000	0.000	0.000
43	A	108	LEU	0	-0.019	0.007	10.089	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	109	TYR	0	0.014	-0.010	13.587	0.049	0.049	0.000	0.000	0.000	0.000
45	A	110	ASN	0	-0.025	-0.024	11.116	0.168	0.168	0.000	0.000	0.000	0.000
46	A	111	HIS	0	-0.084	-0.041	9.810	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	112	ILE	0	-0.034	0.002	15.208	0.024	0.024	0.000	0.000	0.000	0.000
48	A	113	LYS	1	0.821	0.899	18.732	0.401	0.401	0.000	0.000	0.000	0.000
49	A	114	PRO	0	0.083	0.063	21.856	0.009	0.009	0.000	0.000	0.000	0.000
50	A	115	PRO	0	0.046	0.016	23.324	0.005	0.005	0.000	0.000	0.000	0.000
51	A	116	SER	0	-0.096	-0.075	26.431	0.006	0.006	0.000	0.000	0.000	0.000
52	A	117	GLU	-1	-0.917	-0.959	25.244	-0.325	-0.325	0.000	0.000	0.000	0.000
53	A	118	ILE	0	-0.001	0.032	25.621	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	119	LYS	1	0.812	0.898	28.179	0.300	0.300	0.000	0.000	0.000	0.000
55	A	120	LEU	0	-0.002	-0.013	31.520	0.008	0.008	0.000	0.000	0.000	0.000
56	A	121	GLY	0	-0.016	-0.015	34.470	0.002	0.002	0.000	0.000	0.000	0.000
57	A	122	SER	0	-0.007	0.013	29.737	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	123	ASP	-1	-0.778	-0.872	30.076	-0.164	-0.164	0.000	0.000	0.000	0.000
59	A	124	TYR	0	-0.012	-0.013	22.709	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	125	SER	0	-0.043	-0.049	25.346	0.042	0.042	0.000	0.000	0.000	0.000
61	A	126	LEU	0	-0.007	0.018	19.605	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	127	PHE	0	0.026	0.006	23.599	0.036	0.036	0.000	0.000	0.000	0.000
63	A	128	LYS	1	0.901	0.960	23.079	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	129	LYS	1	0.841	0.920	21.742	0.335	0.335	0.000	0.000	0.000	0.000
65	A	130	ASN	0	-0.055	-0.046	23.773	0.004	0.004	0.000	0.000	0.000	0.000
66	A	131	ILE	0	-0.002	0.030	26.933	0.014	0.014	0.000	0.000	0.000	0.000
67	A	132	ARG	1	0.867	0.922	27.662	0.133	0.133	0.000	0.000	0.000	0.000
68	A	133	PRO	0	0.019	0.028	28.136	0.021	0.021	0.000	0.000	0.000	0.000
69	A	134	MET	0	-0.028	-0.031	30.532	0.003	0.003	0.000	0.000	0.000	0.000
70	A	135	TRP	0	0.039	-0.001	34.260	0.010	0.010	0.000	0.000	0.000	0.000
71	A	136	GLU	-1	-0.831	-0.909	36.980	-0.085	-0.085	0.000	0.000	0.000	0.000
72	A	137	ASP	-1	-0.839	-0.901	33.145	-0.125	-0.125	0.000	0.000	0.000	0.000
73	A	138	ALA	0	0.037	0.016	35.659	0.009	0.009	0.000	0.000	0.000	0.000
74	A	139	ALA	0	0.009	0.016	32.123	0.010	0.010	0.000	0.000	0.000	0.000
75	A	140	ASN	0	0.011	-0.018	31.945	0.012	0.012	0.000	0.000	0.000	0.000
76	A	141	LYS	1	0.806	0.915	35.673	0.087	0.087	0.000	0.000	0.000	0.000
77	A	142	GLN	0	0.041	0.004	39.324	0.000	0.000	0.000	0.000	0.000	0.000
78	A	143	GLY	0	0.018	0.040	37.628	0.005	0.005	0.000	0.000	0.000	0.000
79	A	144	GLY	0	0.000	-0.025	37.025	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	145	ARG	1	0.860	0.953	34.874	0.078	0.078	0.000	0.000	0.000	0.000
81	A	146	TRP	0	0.038	0.030	33.884	0.001	0.001	0.000	0.000	0.000	0.000
82	A	147	VAL	0	-0.076	-0.031	34.426	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	148	ILE	0	0.076	0.034	31.672	0.010	0.010	0.000	0.000	0.000	0.000
84	A	149	THR	0	-0.023	-0.018	34.903	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	150	LEU	0	0.010	0.004	31.936	0.007	0.007	0.000	0.000	0.000	0.000
86	A	151	ASN	0	0.017	0.001	36.253	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	152	LYS	1	0.921	0.947	38.786	0.092	0.092	0.000	0.000	0.000	0.000
88	A	153	SER	0	0.036	0.044	32.701	0.006	0.006	0.000	0.000	0.000	0.000
89	A	154	SER	0	-0.061	-0.056	32.274	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	155	LYS	1	0.902	0.918	28.402	0.226	0.226	0.000	0.000	0.000	0.000
91	A	156	THR	0	0.085	0.037	26.722	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	157	ASP	-1	-0.858	-0.882	27.325	-0.075	-0.075	0.000	0.000	0.000	0.000
93	A	158	LEU	0	-0.038	-0.019	28.911	0.005	0.005	0.000	0.000	0.000	0.000
94	A	159	ASP	-1	-0.776	-0.873	24.160	-0.229	-0.229	0.000	0.000	0.000	0.000
95	A	160	ASN	0	0.000	0.006	23.929	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	161	LEU	0	0.040	0.021	24.568	0.006	0.006	0.000	0.000	0.000	0.000
97	A	162	TRP	0	-0.008	-0.011	23.062	0.020	0.020	0.000	0.000	0.000	0.000
98	A	163	LEU	0	-0.007	0.011	17.815	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	164	ASP	-1	-0.844	-0.933	21.193	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	165	VAL	0	-0.025	-0.012	23.365	0.022	0.022	0.000	0.000	0.000	0.000
101	A	166	LEU	0	-0.037	-0.019	19.682	0.005	0.005	0.000	0.000	0.000	0.000
102	A	167	LEU	0	0.000	-0.004	16.819	0.010	0.010	0.000	0.000	0.000	0.000
103	A	168	CYS	0	-0.060	-0.036	19.987	0.043	0.043	0.000	0.000	0.000	0.000
104	A	169	LEU	0	-0.062	-0.019	22.099	0.019	0.019	0.000	0.000	0.000	0.000
105	A	170	ILE	0	-0.017	-0.007	15.516	0.020	0.020	0.000	0.000	0.000	0.000
106	A	171	GLY	0	-0.016	-0.005	18.274	0.040	0.040	0.000	0.000	0.000	0.000
107	A	172	GLU	-1	-0.862	-0.932	19.426	0.068	0.068	0.000	0.000	0.000	0.000
108	A	173	ALA	0	-0.019	0.005	22.701	0.021	0.021	0.000	0.000	0.000	0.000
109	A	174	PHE	0	-0.053	-0.055	24.737	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	175	ASP	-1	-0.816	-0.904	27.646	0.117	0.117	0.000	0.000	0.000	0.000
111	A	176	HIS	0	-0.031	-0.026	30.111	0.004	0.004	0.000	0.000	0.000	0.000
112	A	177	SER	0	0.002	0.004	25.506	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	178	ASP	-1	-0.841	-0.916	27.403	0.023	0.023	0.000	0.000	0.000	0.000
114	A	179	GLN	0	-0.053	-0.031	29.293	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	180	ILE	0	-0.019	0.010	26.529	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	181	CYS	0	-0.027	-0.008	28.437	0.002	0.002	0.000	0.000	0.000	0.000
117	A	182	GLY	0	0.048	0.009	26.145	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	183	ALA	0	-0.029	0.002	26.102	0.022	0.022	0.000	0.000	0.000	0.000
119	A	184	VAL	0	-0.008	0.003	27.173	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	185	ILE	0	0.011	0.004	26.704	0.019	0.019	0.000	0.000	0.000	0.000
121	A	186	ASN	0	-0.046	-0.012	29.754	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	187	ILE	0	0.013	0.013	28.706	0.015	0.015	0.000	0.000	0.000	0.000
123	A	188	ARG	1	0.771	0.837	32.812	0.167	0.167	0.000	0.000	0.000	0.000
124	A	189	GLY	0	0.023	0.032	35.451	0.005	0.005	0.000	0.000	0.000	0.000
125	A	190	LYS	1	0.854	0.929	36.890	0.097	0.097	0.000	0.000	0.000	0.000
126	A	191	SER	0	-0.035	-0.052	38.848	0.010	0.010	0.000	0.000	0.000	0.000
127	A	192	ASN	0	0.073	0.052	33.144	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	193	LYS	1	0.907	0.947	33.819	0.127	0.127	0.000	0.000	0.000	0.000
129	A	194	ILE	0	0.077	0.048	28.363	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	195	SER	0	-0.079	-0.049	30.915	0.014	0.014	0.000	0.000	0.000	0.000
131	A	196	ILE	0	0.040	0.023	28.152	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	197	TRP	0	-0.055	-0.024	30.427	0.009	0.009	0.000	0.000	0.000	0.000
133	A	198	THR	0	0.018	0.010	31.200	0.001	0.001	0.000	0.000	0.000	0.000
134	A	199	ALA	0	0.083	0.030	33.379	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	200	ASP	-1	-0.803	-0.902	35.023	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	201	GLY	0	0.012	0.005	37.688	0.000	0.000	0.000	0.000	0.000	0.000
137	A	202	ASN	0	-0.120	-0.068	40.363	0.003	0.003	0.000	0.000	0.000	0.000
138	A	203	ASN	0	0.002	0.002	37.025	0.008	0.008	0.000	0.000	0.000	0.000
139	A	204	GLU	-1	-0.908	-0.956	39.215	0.016	0.016	0.000	0.000	0.000	0.000
140	A	205	GLU	-1	-0.941	-0.961	38.177	0.058	0.058	0.000	0.000	0.000	0.000
141	A	206	ALA	0	0.041	0.020	34.769	0.003	0.003	0.000	0.000	0.000	0.000
142	A	207	ALA	0	-0.008	0.003	35.174	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	208	LEU	0	0.009	-0.008	36.565	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	209	GLU	-1	-0.751	-0.834	31.423	0.063	0.063	0.000	0.000	0.000	0.000
145	A	210	ILE	0	0.010	0.003	30.979	0.000	0.000	0.000	0.000	0.000	0.000
146	A	211	GLY	0	0.008	-0.002	32.551	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	212	HIS	0	0.020	-0.010	34.809	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	213	LYS	1	0.788	0.884	28.785	-0.090	-0.090	0.000	0.000	0.000	0.000
149	A	214	LEU	0	-0.003	-0.003	29.024	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	215	ARG	1	0.778	0.859	31.255	-0.039	-0.039	0.000	0.000	0.000	0.000
151	A	216	ASP	-1	-0.852	-0.903	32.254	0.045	0.045	0.000	0.000	0.000	0.000
152	A	217	ALA	0	-0.007	-0.003	26.925	0.004	0.004	0.000	0.000	0.000	0.000
153	A	218	LEU	0	-0.017	-0.005	27.241	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	219	ARG	1	0.896	0.950	30.030	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	220	LEU	0	-0.029	0.001	32.854	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	221	GLY	0	0.046	0.025	35.494	0.007	0.007	0.000	0.000	0.000	0.000
157	A	222	ARG	1	0.873	0.908	38.981	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	223	ASN	0	-0.032	-0.010	38.180	0.004	0.004	0.000	0.000	0.000	0.000
159	A	224	ASN	0	-0.004	0.007	35.072	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	225	SER	0	0.008	0.007	37.993	0.005	0.005	0.000	0.000	0.000	0.000
161	A	226	LEU	0	0.032	0.041	34.355	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	227	GLN	0	0.018	0.029	38.414	0.008	0.008	0.000	0.000	0.000	0.000
163	A	228	TYR	0	0.040	0.016	36.485	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	229	GLN	0	0.024	0.009	39.352	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	230	LEU	0	0.052	0.031	39.646	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	231	HIS	0	-0.009	0.001	35.425	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	232	LYS	1	0.798	0.896	40.629	0.048	0.048	0.000	0.000	0.000	0.000
168	A	233	ASP	-1	-0.780	-0.897	44.317	-0.043	-0.043	0.000	0.000	0.000	0.000
169	A	234	THR	0	-0.043	-0.040	40.040	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	235	MET	0	-0.059	0.002	41.637	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	236	VAL	0	-0.004	-0.004	45.482	0.003	0.003	0.000	0.000	0.000	0.000
172	A	237	LYS	1	0.903	0.958	46.014	0.082	0.082	0.000	0.000	0.000	0.000
173	A	238	GLN	0	0.041	0.002	46.935	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	239	GLY	0	-0.019	0.005	48.971	0.003	0.003	0.000	0.000	0.000	0.000
175	A	240	SER	0	0.004	0.003	50.877	0.004	0.004	0.000	0.000	0.000	0.000
176	A	241	ASN	0	-0.028	-0.012	47.285	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	242	VAL	0	0.003	0.006	43.220	0.001	0.001	0.000	0.000	0.000	0.000
178	A	243	LYS	1	0.898	0.943	45.647	0.032	0.032	0.000	0.000	0.000	0.000
179	A	244	SER	0	-0.021	-0.032	43.933	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	245	ILE	0	-0.078	-0.032	43.228	0.001	0.001	0.000	0.000	0.000	0.000
181	A	246	TYR	0	0.042	0.014	40.598	0.006	0.006	0.000	0.000	0.000	0.000
182	A	247	THR	0	-0.034	-0.032	42.076	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	248	LEU	0	-0.022	-0.001	37.688	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:HIS)