FMO DATABASE

FMODB ID: QVN4Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2084994.350644
FMO2-HF: Nuclear repulsion	2010585.910017
FMO2-HF: Total energy	-74408.440626
FMO2-MP2: Total energy	-74625.821317

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.
-5.994	-4.002	-0.011	-0.767	-1.215	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 : -0.005 / q_NPA : -0.013

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	-0.020	-0.008	3.807	-4.745	-2.963	-0.010	-0.742	-1.031	0.001
4	A	69	LYS	1	0.862	0.924	4.407	0.171	0.381	-0.001	-0.025	-0.184	0.000
5	A	70	HIS	1	0.803	0.863	7.026	-0.857	-0.857	0.000	0.000	0.000	0.000
6	A	71	PRO	0	0.034	0.024	10.275	-0.180	-0.180	0.000	0.000	0.000	0.000
7	A	72	LEU	0	-0.007	0.002	13.175	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	73	MET	0	-0.024	0.003	16.174	0.016	0.016	0.000	0.000	0.000	0.000
9	A	74	ASN	0	-0.062	-0.047	19.678	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	75	VAL	0	-0.001	0.008	18.156	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	76	TRP	0	0.024	0.010	18.425	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	77	THR	0	-0.007	-0.018	19.186	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	78	LEU	0	-0.032	-0.007	19.390	0.026	0.026	0.000	0.000	0.000	0.000
14	A	79	TRP	0	0.021	0.008	21.704	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	80	TYR	0	-0.019	-0.021	24.986	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	81	LEU	0	-0.013	0.019	26.742	0.007	0.007	0.000	0.000	0.000	0.000
17	A	82	GLU	-1	-0.906	-0.955	30.034	-0.279	-0.279	0.000	0.000	0.000	0.000
18	A	83	ASN	0	-0.003	-0.016	31.694	0.011	0.011	0.000	0.000	0.000	0.000
19	A	84	ASP	-1	-0.853	-0.920	35.239	-0.149	-0.149	0.000	0.000	0.000	0.000
20	A	85	ARG	1	0.846	0.928	37.079	0.154	0.154	0.000	0.000	0.000	0.000
21	A	86	SER	0	0.002	0.000	38.614	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	87	LYS	1	0.897	0.936	40.703	0.145	0.145	0.000	0.000	0.000	0.000
23	A	88	SER	0	-0.006	-0.011	41.755	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	89	TRP	0	0.016	0.005	41.388	0.007	0.007	0.000	0.000	0.000	0.000
25	A	90	GLU	-1	-0.904	-0.941	38.429	-0.163	-0.163	0.000	0.000	0.000	0.000
26	A	91	ASP	-1	-0.904	-0.951	32.829	-0.184	-0.184	0.000	0.000	0.000	0.000
27	A	92	MET	0	-0.048	-0.017	33.490	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	93	GLN	0	0.003	-0.001	29.346	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	94	ASN	0	0.051	0.021	26.652	0.015	0.015	0.000	0.000	0.000	0.000
30	A	95	GLU	-1	-0.914	-0.961	23.660	-0.263	-0.263	0.000	0.000	0.000	0.000
31	A	96	ILE	0	-0.078	-0.027	19.110	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	97	THR	0	0.034	-0.005	16.069	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	98	SER	0	-0.029	-0.017	17.675	0.080	0.080	0.000	0.000	0.000	0.000
34	A	99	PHE	0	-0.012	-0.005	13.716	-0.073	-0.073	0.000	0.000	0.000	0.000
35	A	100	ASP	-1	-0.840	-0.929	12.672	0.077	0.077	0.000	0.000	0.000	0.000
36	A	101	THR	0	0.003	-0.011	9.851	0.075	0.075	0.000	0.000	0.000	0.000
37	A	102	VAL	0	0.010	0.001	10.663	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	103	GLU	-1	-0.761	-0.862	5.622	0.440	0.440	0.000	0.000	0.000	0.000
39	A	104	ASP	-1	-0.777	-0.855	8.328	-1.060	-1.060	0.000	0.000	0.000	0.000
40	A	105	PHE	0	-0.005	0.007	9.988	-0.096	-0.096	0.000	0.000	0.000	0.000
41	A	106	TRP	0	0.019	-0.003	10.156	-0.075	-0.075	0.000	0.000	0.000	0.000
42	A	107	SER	0	-0.030	-0.012	7.796	-0.244	-0.244	0.000	0.000	0.000	0.000
43	A	108	LEU	0	-0.029	0.006	10.520	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	109	TYR	0	0.003	-0.007	13.946	0.034	0.034	0.000	0.000	0.000	0.000
45	A	110	ASN	0	-0.009	-0.013	11.073	0.168	0.168	0.000	0.000	0.000	0.000
46	A	111	HIS	0	-0.085	-0.049	10.020	-0.153	-0.153	0.000	0.000	0.000	0.000
47	A	112	ILE	0	-0.047	-0.005	15.338	0.045	0.045	0.000	0.000	0.000	0.000
48	A	113	LYS	1	0.940	0.976	18.837	0.445	0.445	0.000	0.000	0.000	0.000
49	A	114	PRO	0	0.102	0.069	21.703	0.019	0.019	0.000	0.000	0.000	0.000
50	A	115	PRO	0	0.038	0.004	23.434	0.006	0.006	0.000	0.000	0.000	0.000
51	A	116	SER	0	-0.093	-0.086	26.765	0.011	0.011	0.000	0.000	0.000	0.000
52	A	117	GLU	-1	-0.998	-1.015	24.406	-0.381	-0.381	0.000	0.000	0.000	0.000
53	A	118	ILE	0	-0.054	0.005	25.834	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	119	LYS	1	0.858	0.914	28.291	0.277	0.277	0.000	0.000	0.000	0.000
55	A	120	LEU	0	-0.023	-0.016	31.693	0.008	0.008	0.000	0.000	0.000	0.000
56	A	121	GLY	0	-0.028	-0.019	34.723	0.001	0.001	0.000	0.000	0.000	0.000
57	A	122	SER	0	0.000	0.006	29.850	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	123	ASP	-1	-0.803	-0.905	30.189	-0.153	-0.153	0.000	0.000	0.000	0.000
59	A	124	TYR	0	-0.024	-0.013	22.884	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	125	SER	0	-0.022	-0.029	25.591	0.035	0.035	0.000	0.000	0.000	0.000
61	A	126	LEU	0	0.013	0.027	19.997	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	127	PHE	0	0.023	-0.001	23.804	0.028	0.028	0.000	0.000	0.000	0.000
63	A	128	LYS	1	0.929	0.987	23.459	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	129	LYS	1	0.969	0.975	20.954	0.174	0.174	0.000	0.000	0.000	0.000
65	A	130	ASN	0	-0.066	-0.043	24.178	0.003	0.003	0.000	0.000	0.000	0.000
66	A	131	ILE	0	0.002	0.033	27.270	0.012	0.012	0.000	0.000	0.000	0.000
67	A	132	ARG	1	0.917	0.920	28.042	0.090	0.090	0.000	0.000	0.000	0.000
68	A	133	PRO	0	0.020	0.034	28.647	0.016	0.016	0.000	0.000	0.000	0.000
69	A	134	MET	0	-0.012	0.005	30.873	0.002	0.002	0.000	0.000	0.000	0.000
70	A	135	TRP	0	0.066	0.012	34.599	0.011	0.011	0.000	0.000	0.000	0.000
71	A	136	GLU	-1	-0.888	-0.946	37.191	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	137	ASP	-1	-0.825	-0.901	32.673	-0.062	-0.062	0.000	0.000	0.000	0.000
73	A	138	ALA	0	0.040	0.012	35.903	0.005	0.005	0.000	0.000	0.000	0.000
74	A	139	ALA	0	-0.002	0.005	32.529	0.007	0.007	0.000	0.000	0.000	0.000
75	A	140	ASN	0	-0.002	-0.015	32.270	0.010	0.010	0.000	0.000	0.000	0.000
76	A	141	LYS	1	0.844	0.951	35.853	0.053	0.053	0.000	0.000	0.000	0.000
77	A	142	GLN	0	-0.018	-0.026	39.404	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	143	GLY	0	0.078	0.063	37.364	0.006	0.006	0.000	0.000	0.000	0.000
79	A	144	GLY	0	-0.013	-0.028	36.946	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	145	ARG	1	0.894	0.970	34.957	0.074	0.074	0.000	0.000	0.000	0.000
81	A	146	TRP	0	0.029	0.026	33.981	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	147	VAL	0	-0.074	-0.029	34.362	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	148	ILE	0	0.075	0.039	32.007	0.008	0.008	0.000	0.000	0.000	0.000
84	A	149	THR	0	-0.035	-0.032	35.393	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	150	LEU	0	0.017	0.012	32.156	0.006	0.006	0.000	0.000	0.000	0.000
86	A	151	ASN	0	0.016	0.019	36.611	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	152	LYS	1	0.944	0.969	39.301	0.106	0.106	0.000	0.000	0.000	0.000
88	A	153	SER	0	0.052	0.045	33.240	0.007	0.007	0.000	0.000	0.000	0.000
89	A	154	SER	0	-0.034	-0.014	32.733	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	155	LYS	1	0.949	0.952	29.371	0.257	0.257	0.000	0.000	0.000	0.000
91	A	156	THR	0	0.079	0.038	27.411	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	157	ASP	-1	-0.868	-0.931	27.412	-0.113	-0.113	0.000	0.000	0.000	0.000
93	A	158	LEU	0	-0.066	-0.025	29.051	0.008	0.008	0.000	0.000	0.000	0.000
94	A	159	ASP	-1	-0.764	-0.868	24.151	-0.263	-0.263	0.000	0.000	0.000	0.000
95	A	160	ASN	0	0.019	0.007	24.132	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	161	LEU	0	0.018	0.022	25.008	0.013	0.013	0.000	0.000	0.000	0.000
97	A	162	TRP	0	-0.002	-0.015	23.085	0.022	0.022	0.000	0.000	0.000	0.000
98	A	163	LEU	0	-0.007	-0.001	18.220	0.003	0.003	0.000	0.000	0.000	0.000
99	A	164	ASP	-1	-0.827	-0.921	21.563	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	165	VAL	0	-0.050	-0.026	23.664	0.027	0.027	0.000	0.000	0.000	0.000
101	A	166	LEU	0	-0.046	-0.027	19.946	0.015	0.015	0.000	0.000	0.000	0.000
102	A	167	LEU	0	-0.007	-0.003	17.485	0.017	0.017	0.000	0.000	0.000	0.000
103	A	168	CYS	0	-0.054	-0.020	20.511	0.043	0.043	0.000	0.000	0.000	0.000
104	A	169	LEU	0	-0.076	-0.034	22.358	0.023	0.023	0.000	0.000	0.000	0.000
105	A	170	ILE	0	-0.018	-0.012	15.922	0.023	0.023	0.000	0.000	0.000	0.000
106	A	171	GLY	0	-0.021	-0.004	18.822	0.040	0.040	0.000	0.000	0.000	0.000
107	A	172	GLU	-1	-0.887	-0.944	19.777	0.133	0.133	0.000	0.000	0.000	0.000
108	A	173	ALA	0	-0.022	-0.010	22.988	0.019	0.019	0.000	0.000	0.000	0.000
109	A	174	PHE	0	-0.072	-0.047	25.116	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	175	ASP	-1	-0.860	-0.932	27.769	0.131	0.131	0.000	0.000	0.000	0.000
111	A	176	HIS	0	-0.063	-0.052	30.128	0.006	0.006	0.000	0.000	0.000	0.000
112	A	177	SER	0	0.059	0.023	26.194	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	178	ASP	-1	-0.969	-0.982	28.251	0.061	0.061	0.000	0.000	0.000	0.000
114	A	179	GLN	0	0.004	-0.007	29.938	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	180	ILE	0	-0.029	-0.002	26.833	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	181	CYS	0	-0.055	-0.025	28.645	0.007	0.007	0.000	0.000	0.000	0.000
117	A	182	GLY	0	0.062	0.009	26.478	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	183	ALA	0	-0.022	0.007	26.270	0.014	0.014	0.000	0.000	0.000	0.000
119	A	184	VAL	0	-0.040	-0.014	27.224	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	185	ILE	0	0.001	0.007	26.964	0.015	0.015	0.000	0.000	0.000	0.000
121	A	186	ASN	0	-0.068	-0.030	29.847	0.000	0.000	0.000	0.000	0.000	0.000
122	A	187	ILE	0	0.030	0.018	29.196	0.015	0.015	0.000	0.000	0.000	0.000
123	A	188	ARG	1	0.841	0.902	33.167	0.159	0.159	0.000	0.000	0.000	0.000
124	A	189	GLY	0	0.015	0.025	35.634	0.006	0.006	0.000	0.000	0.000	0.000
125	A	190	LYS	1	0.862	0.942	36.990	0.101	0.101	0.000	0.000	0.000	0.000
126	A	191	SER	0	-0.066	-0.086	38.673	0.005	0.005	0.000	0.000	0.000	0.000
127	A	192	ASN	0	0.063	0.047	33.349	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	193	LYS	1	0.919	0.951	34.051	0.113	0.113	0.000	0.000	0.000	0.000
129	A	194	ILE	0	0.081	0.050	28.538	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	195	SER	0	-0.059	-0.038	31.307	0.015	0.015	0.000	0.000	0.000	0.000
131	A	196	ILE	0	0.059	0.035	28.507	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	197	TRP	0	-0.051	-0.028	30.693	0.007	0.007	0.000	0.000	0.000	0.000
133	A	198	THR	0	0.045	0.046	31.374	0.001	0.001	0.000	0.000	0.000	0.000
134	A	199	ALA	0	0.076	0.021	33.587	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	200	ASP	-1	-0.904	-0.956	35.254	0.008	0.008	0.000	0.000	0.000	0.000
136	A	201	GLY	0	-0.041	-0.023	38.751	0.003	0.003	0.000	0.000	0.000	0.000
137	A	202	ASN	0	-0.053	-0.041	40.951	0.000	0.000	0.000	0.000	0.000	0.000
138	A	203	ASN	0	-0.004	0.015	38.045	0.006	0.006	0.000	0.000	0.000	0.000
139	A	204	GLU	-1	-0.925	-0.971	39.667	0.025	0.025	0.000	0.000	0.000	0.000
140	A	205	GLU	-1	-0.924	-0.957	38.370	0.065	0.065	0.000	0.000	0.000	0.000
141	A	206	ALA	0	0.048	0.022	35.238	0.001	0.001	0.000	0.000	0.000	0.000
142	A	207	ALA	0	-0.009	0.004	35.518	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	208	LEU	0	0.017	-0.004	36.799	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	209	GLU	-1	-0.784	-0.850	31.783	0.072	0.072	0.000	0.000	0.000	0.000
145	A	210	ILE	0	0.014	-0.003	31.226	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	211	GLY	0	-0.005	-0.004	32.805	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	212	HIS	0	-0.007	-0.030	35.012	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	213	LYS	1	0.935	0.980	29.699	-0.085	-0.085	0.000	0.000	0.000	0.000
149	A	214	LEU	0	-0.005	0.000	29.454	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	215	ARG	1	0.894	0.940	31.556	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	216	ASP	-1	-0.906	-0.955	31.845	0.037	0.037	0.000	0.000	0.000	0.000
152	A	217	ALA	0	-0.053	-0.022	27.219	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	218	LEU	0	-0.015	-0.004	27.731	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	219	ARG	1	0.912	0.963	30.340	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	220	LEU	0	-0.018	0.012	33.217	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	221	GLY	0	0.037	0.013	35.819	0.009	0.009	0.000	0.000	0.000	0.000
157	A	222	ARG	1	0.865	0.916	39.470	0.005	0.005	0.000	0.000	0.000	0.000
158	A	223	ASN	0	-0.013	0.001	38.195	0.004	0.004	0.000	0.000	0.000	0.000
159	A	224	ASN	0	0.024	0.014	35.860	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	225	SER	0	0.016	0.005	38.830	0.007	0.007	0.000	0.000	0.000	0.000
161	A	226	LEU	0	0.004	0.023	34.592	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	227	GLN	0	-0.007	0.009	38.675	0.006	0.006	0.000	0.000	0.000	0.000
163	A	228	TYR	0	0.035	0.002	36.551	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	229	GLN	0	0.004	-0.006	39.596	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	230	LEU	0	0.054	0.029	39.956	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	231	HIS	0	0.008	-0.004	35.737	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	232	LYS	1	0.815	0.904	40.934	0.025	0.025	0.000	0.000	0.000	0.000
168	A	233	ASP	-1	-0.812	-0.899	44.473	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	234	THR	0	-0.047	-0.025	40.706	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	235	MET	0	-0.050	-0.006	41.956	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	236	VAL	0	0.026	0.017	45.759	0.003	0.003	0.000	0.000	0.000	0.000
172	A	237	LYS	1	0.886	0.952	46.355	0.073	0.073	0.000	0.000	0.000	0.000
173	A	238	GLN	0	0.003	-0.021	47.390	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	239	GLY	0	0.008	0.008	49.132	0.003	0.003	0.000	0.000	0.000	0.000
175	A	240	SER	0	0.013	0.010	50.490	0.002	0.002	0.000	0.000	0.000	0.000
176	A	241	ASN	0	-0.042	-0.021	47.168	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	242	VAL	0	0.020	0.015	44.086	0.001	0.001	0.000	0.000	0.000	0.000
178	A	243	LYS	1	0.887	0.946	46.448	0.022	0.022	0.000	0.000	0.000	0.000
179	A	244	SER	0	-0.036	-0.062	44.144	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	245	ILE	0	-0.034	-0.003	43.438	0.002	0.002	0.000	0.000	0.000	0.000
181	A	246	TYR	0	0.089	0.047	41.108	0.004	0.004	0.000	0.000	0.000	0.000
182	A	247	THR	0	-0.050	-0.035	42.556	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	248	LEU	0	-0.044	0.001	38.138	0.005	0.005	0.000	0.000	0.000	0.000

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