FMO DATABASE

FMODB ID: 432MN

Calculation Name: 3AXJ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AXJ

Chain ID: B

ChEMBL ID:

UniProt ID: Q9VF77

Base Structure: X-ray

Registration Date: 2023-06-20

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2996401.719922
FMO2-HF: Nuclear repulsion	2897114.167697
FMO2-HF: Total energy	-99287.552224
FMO2-MP2: Total energy	-99573.891217

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(B:23:GLN)

Summations of interaction energy for fragment #1(B:23:GLN)

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.
-5.486	-3.697	-0.006	-0.811	-0.972	0.003

Interaction energy analysis for fragmet #1(B:23:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.017

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	B	25	ASP	-1	-0.815	-0.898	3.842	-5.629	-3.840	-0.006	-0.811	-0.972	0.003
4	B	26	GLU	-1	-0.824	-0.903	5.991	-0.376	-0.376	0.000	0.000	0.000	0.000
5	B	27	ASP	-1	-0.890	-0.926	8.929	-0.930	-0.930	0.000	0.000	0.000	0.000
6	B	28	SER	0	-0.057	-0.034	6.368	0.166	0.166	0.000	0.000	0.000	0.000
7	B	29	PRO	0	0.023	0.008	8.649	0.181	0.181	0.000	0.000	0.000	0.000
8	B	30	ILE	0	0.028	0.010	8.527	0.026	0.026	0.000	0.000	0.000	0.000
9	B	31	VAL	0	0.012	0.012	7.810	0.148	0.148	0.000	0.000	0.000	0.000
10	B	32	GLN	0	0.009	-0.005	11.025	0.211	0.211	0.000	0.000	0.000	0.000
11	B	33	GLN	0	-0.051	-0.020	13.979	0.058	0.058	0.000	0.000	0.000	0.000
12	B	34	PHE	0	0.015	-0.007	13.364	0.054	0.054	0.000	0.000	0.000	0.000
13	B	35	ARG	1	0.799	0.864	11.405	0.721	0.721	0.000	0.000	0.000	0.000
14	B	36	ILE	0	-0.010	0.010	16.419	0.017	0.017	0.000	0.000	0.000	0.000
15	B	37	TYR	0	0.019	0.001	16.996	0.031	0.031	0.000	0.000	0.000	0.000
16	B	38	SER	0	-0.028	-0.007	17.792	0.004	0.004	0.000	0.000	0.000	0.000
17	B	39	ASN	0	0.019	0.000	19.833	0.002	0.002	0.000	0.000	0.000	0.000
18	B	40	GLU	-1	-0.921	-0.961	22.345	0.001	0.001	0.000	0.000	0.000	0.000
19	B	41	LEU	0	-0.057	-0.034	21.139	0.014	0.014	0.000	0.000	0.000	0.000
20	B	42	ILE	0	0.018	0.014	20.960	0.009	0.009	0.000	0.000	0.000	0.000
21	B	43	MET	0	0.011	0.020	25.072	0.003	0.003	0.000	0.000	0.000	0.000
22	B	44	LYS	1	0.886	0.946	27.805	-0.050	-0.050	0.000	0.000	0.000	0.000
23	B	45	HIS	0	0.005	-0.006	27.227	0.012	0.012	0.000	0.000	0.000	0.000
24	B	46	ASP	-1	-0.875	-0.944	28.576	-0.049	-0.049	0.000	0.000	0.000	0.000
25	B	47	ARG	1	0.793	0.891	30.602	0.020	0.020	0.000	0.000	0.000	0.000
26	B	48	HIS	0	-0.033	-0.038	32.054	0.006	0.006	0.000	0.000	0.000	0.000
27	B	49	GLU	-1	-0.860	-0.936	31.659	0.022	0.022	0.000	0.000	0.000	0.000
28	B	50	ARG	1	0.826	0.891	32.416	0.032	0.032	0.000	0.000	0.000	0.000
29	B	51	ILE	0	-0.017	-0.006	36.708	0.001	0.001	0.000	0.000	0.000	0.000
30	B	52	VAL	0	0.047	0.020	36.284	0.002	0.002	0.000	0.000	0.000	0.000
31	B	53	LYS	1	0.771	0.874	38.261	0.007	0.007	0.000	0.000	0.000	0.000
32	B	54	LEU	0	0.031	0.018	40.090	0.000	0.000	0.000	0.000	0.000	0.000
33	B	55	SER	0	0.005	0.007	42.016	0.001	0.001	0.000	0.000	0.000	0.000
34	B	56	ARG	1	0.910	0.970	36.383	-0.020	-0.020	0.000	0.000	0.000	0.000
35	B	57	ASP	-1	-0.816	-0.890	44.029	0.000	0.000	0.000	0.000	0.000	0.000
36	B	58	ILE	0	-0.017	-0.003	46.001	0.000	0.000	0.000	0.000	0.000	0.000
37	B	59	THR	0	-0.009	-0.006	46.282	0.002	0.002	0.000	0.000	0.000	0.000
38	B	60	ILE	0	-0.041	-0.024	46.027	0.001	0.001	0.000	0.000	0.000	0.000
39	B	61	GLU	-1	-0.818	-0.895	49.834	0.005	0.005	0.000	0.000	0.000	0.000
40	B	62	SER	0	0.020	-0.008	51.628	0.000	0.000	0.000	0.000	0.000	0.000
41	B	63	LYS	1	0.896	0.968	49.115	-0.028	-0.028	0.000	0.000	0.000	0.000
42	B	64	ARG	1	0.853	0.928	50.983	-0.006	-0.006	0.000	0.000	0.000	0.000
43	B	65	ILE	0	0.001	0.009	55.654	0.000	0.000	0.000	0.000	0.000	0.000
44	B	66	ILE	0	0.020	0.014	55.661	0.000	0.000	0.000	0.000	0.000	0.000
45	B	67	PHE	0	-0.056	-0.033	58.443	0.000	0.000	0.000	0.000	0.000	0.000
46	B	68	LEU	0	-0.002	0.003	60.227	0.000	0.000	0.000	0.000	0.000	0.000
47	B	69	LEU	0	-0.001	0.010	60.959	0.000	0.000	0.000	0.000	0.000	0.000
48	B	70	HIS	0	-0.057	-0.028	61.056	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	71	SER	0	-0.105	-0.047	64.843	0.000	0.000	0.000	0.000	0.000	0.000
50	B	72	ILE	0	-0.029	0.002	67.168	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	73	ASP	-1	-0.809	-0.907	69.689	0.012	0.012	0.000	0.000	0.000	0.000
52	B	74	SER	0	0.031	0.008	73.173	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	75	ARG	1	0.884	0.943	74.113	-0.010	-0.010	0.000	0.000	0.000	0.000
54	B	76	LYS	1	1.057	1.030	75.422	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	77	GLN	0	-0.072	-0.039	75.589	0.000	0.000	0.000	0.000	0.000	0.000
56	B	78	ASN	0	-0.031	-0.034	70.354	0.000	0.000	0.000	0.000	0.000	0.000
57	B	79	LYS	1	0.932	0.970	70.904	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	80	GLU	-1	-0.860	-0.927	70.286	0.004	0.004	0.000	0.000	0.000	0.000
59	B	81	LYS	1	0.764	0.856	69.857	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	82	VAL	0	-0.001	0.007	65.630	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	83	LEU	0	0.037	0.013	65.541	0.000	0.000	0.000	0.000	0.000	0.000
62	B	84	GLU	-1	-0.796	-0.874	65.322	0.001	0.001	0.000	0.000	0.000	0.000
63	B	85	GLU	-1	-0.872	-0.925	62.049	0.003	0.003	0.000	0.000	0.000	0.000
64	B	86	ALA	0	0.002	-0.007	61.216	0.000	0.000	0.000	0.000	0.000	0.000
65	B	87	ARG	1	0.961	0.964	60.418	-0.006	-0.006	0.000	0.000	0.000	0.000
66	B	88	GLN	0	-0.036	-0.006	60.382	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	89	ARG	1	0.773	0.853	56.561	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	90	LEU	0	0.003	0.001	56.055	0.000	0.000	0.000	0.000	0.000	0.000
69	B	91	ASN	0	0.018	-0.004	55.817	0.001	0.001	0.000	0.000	0.000	0.000
70	B	92	LYS	1	0.963	0.992	52.734	0.006	0.006	0.000	0.000	0.000	0.000
71	B	93	LEU	0	-0.018	-0.003	50.529	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	94	ILE	0	0.027	0.024	51.134	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	95	ALA	0	0.009	0.008	51.752	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	96	VAL	0	-0.031	-0.013	48.645	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	97	ASN	0	-0.009	-0.008	47.042	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	98	PHE	0	0.055	0.011	46.393	0.000	0.000	0.000	0.000	0.000	0.000
77	B	99	ARG	1	0.786	0.896	47.138	0.020	0.020	0.000	0.000	0.000	0.000
78	B	100	ALA	0	0.001	-0.002	43.538	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	101	VAL	0	-0.009	-0.007	41.986	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	102	ALA	0	-0.012	-0.011	42.549	0.001	0.001	0.000	0.000	0.000	0.000
81	B	103	LEU	0	-0.052	-0.026	42.414	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	104	GLU	-1	-0.797	-0.858	36.407	-0.027	-0.027	0.000	0.000	0.000	0.000
83	B	105	LEU	0	-0.033	-0.028	38.532	0.000	0.000	0.000	0.000	0.000	0.000
84	B	106	ARG	1	0.816	0.918	40.537	0.025	0.025	0.000	0.000	0.000	0.000
85	B	107	ASP	-1	-0.925	-0.949	38.478	-0.020	-0.020	0.000	0.000	0.000	0.000
86	B	108	GLN	0	-0.083	-0.037	34.912	0.002	0.002	0.000	0.000	0.000	0.000
87	B	109	ASP	-1	-0.805	-0.894	37.644	0.037	0.037	0.000	0.000	0.000	0.000
88	B	110	VAL	0	0.034	-0.009	38.854	0.001	0.001	0.000	0.000	0.000	0.000
89	B	111	TYR	0	-0.034	-0.011	40.727	0.002	0.002	0.000	0.000	0.000	0.000
90	B	112	GLN	0	-0.020	0.009	32.556	0.011	0.011	0.000	0.000	0.000	0.000
91	B	113	PHE	0	0.002	-0.010	33.249	0.005	0.005	0.000	0.000	0.000	0.000
92	B	114	ARG	1	0.996	1.011	37.795	-0.054	-0.054	0.000	0.000	0.000	0.000
93	B	115	SER	0	-0.016	-0.014	36.639	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	116	SER	0	-0.008	-0.006	37.128	0.001	0.001	0.000	0.000	0.000	0.000
95	B	117	TYR	0	-0.008	-0.033	39.030	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	118	SER	0	-0.092	-0.043	42.653	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	119	PRO	0	0.020	-0.001	42.807	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	120	GLY	0	0.050	0.034	45.309	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	121	LEU	0	-0.006	-0.008	46.853	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	122	GLN	0	-0.033	-0.039	47.738	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	123	GLU	-1	-0.846	-0.928	49.906	0.026	0.026	0.000	0.000	0.000	0.000
102	B	124	PHE	0	0.017	-0.007	51.186	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	125	ILE	0	-0.014	-0.006	52.222	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	126	GLN	0	0.005	0.019	54.244	0.000	0.000	0.000	0.000	0.000	0.000
105	B	127	ALA	0	0.008	-0.006	55.887	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	128	TYR	0	-0.059	-0.024	57.153	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	129	THR	0	0.006	-0.028	58.608	0.000	0.000	0.000	0.000	0.000	0.000
108	B	130	TYR	0	-0.008	-0.011	60.380	0.000	0.000	0.000	0.000	0.000	0.000
109	B	131	MET	0	0.004	0.011	61.159	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	132	GLU	-1	-0.841	-0.905	63.159	0.011	0.011	0.000	0.000	0.000	0.000
111	B	133	TYR	0	-0.051	-0.065	64.749	0.000	0.000	0.000	0.000	0.000	0.000
112	B	134	LEU	0	-0.019	-0.011	64.999	0.000	0.000	0.000	0.000	0.000	0.000
113	B	135	CYS	0	-0.079	-0.043	67.306	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	136	HIS	0	-0.072	-0.026	69.447	0.000	0.000	0.000	0.000	0.000	0.000
115	B	137	GLU	-1	-0.742	-0.827	70.753	0.015	0.015	0.000	0.000	0.000	0.000
116	B	138	ASP	-1	-0.904	-0.944	72.614	0.009	0.009	0.000	0.000	0.000	0.000
117	B	139	ALA	0	-0.016	0.007	74.464	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	140	GLU	-1	-0.945	-0.976	76.137	0.008	0.008	0.000	0.000	0.000	0.000
119	B	141	GLY	0	0.016	-0.001	78.717	0.000	0.000	0.000	0.000	0.000	0.000
120	B	142	GLU	-1	-0.873	-0.933	76.730	0.008	0.008	0.000	0.000	0.000	0.000
121	B	143	ASN	0	-0.024	-0.019	72.553	0.000	0.000	0.000	0.000	0.000	0.000
122	B	144	GLU	-1	-0.863	-0.925	73.096	0.013	0.013	0.000	0.000	0.000	0.000
123	B	145	THR	0	-0.128	-0.074	74.393	0.001	0.001	0.000	0.000	0.000	0.000
124	B	146	LYS	1	0.850	0.944	69.049	-0.008	-0.008	0.000	0.000	0.000	0.000
125	B	147	SER	0	-0.001	0.001	65.574	0.001	0.001	0.000	0.000	0.000	0.000
126	B	148	VAL	0	-0.018	-0.008	62.096	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	149	SER	0	0.004	-0.017	60.646	0.000	0.000	0.000	0.000	0.000	0.000
128	B	150	ASP	-1	-0.781	-0.870	59.756	0.019	0.019	0.000	0.000	0.000	0.000
129	B	151	TRP	0	0.029	-0.003	54.442	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	152	GLN	0	-0.056	-0.040	55.850	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	153	ALA	0	0.012	0.013	57.830	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	154	ILE	0	0.011	-0.009	54.496	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	155	GLN	0	-0.009	-0.023	51.439	0.000	0.000	0.000	0.000	0.000	0.000
134	B	156	ALA	0	-0.020	-0.009	54.770	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	157	VAL	0	0.002	0.016	56.070	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	158	MET	0	-0.087	-0.028	51.579	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	159	GLN	0	-0.065	-0.040	52.155	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	160	TYR	0	-0.035	-0.039	49.469	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	161	VAL	0	0.000	-0.017	51.918	0.000	0.000	0.000	0.000	0.000	0.000
140	B	162	GLU	-1	-0.812	-0.876	46.495	-0.030	-0.030	0.000	0.000	0.000	0.000
141	B	163	GLU	-1	-0.820	-0.896	49.597	-0.025	-0.025	0.000	0.000	0.000	0.000
142	B	164	SER	0	-0.017	-0.004	50.249	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	185	SER	0	0.001	0.005	53.094	0.001	0.001	0.000	0.000	0.000	0.000
144	B	186	PRO	0	-0.007	-0.022	51.451	0.000	0.000	0.000	0.000	0.000	0.000
145	B	187	LYS	1	0.984	1.001	45.618	0.029	0.029	0.000	0.000	0.000	0.000
146	B	188	LYS	1	0.974	0.984	50.436	0.006	0.006	0.000	0.000	0.000	0.000
147	B	189	PHE	0	-0.034	-0.017	46.826	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	190	GLN	0	0.056	0.041	48.429	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	191	PHE	0	0.035	0.015	45.177	0.000	0.000	0.000	0.000	0.000	0.000
150	B	192	PHE	0	-0.025	0.004	46.581	0.000	0.000	0.000	0.000	0.000	0.000
151	B	193	VAL	0	0.012	0.012	47.987	0.002	0.002	0.000	0.000	0.000	0.000
152	B	194	ASP	-1	-0.782	-0.891	47.495	0.036	0.036	0.000	0.000	0.000	0.000
153	B	195	PRO	0	0.039	0.009	49.644	0.000	0.000	0.000	0.000	0.000	0.000
154	B	196	THR	0	-0.028	-0.021	48.956	0.001	0.001	0.000	0.000	0.000	0.000
155	B	197	GLU	-1	-0.856	-0.899	45.622	0.040	0.040	0.000	0.000	0.000	0.000
156	B	198	TYR	0	-0.014	-0.029	49.880	0.000	0.000	0.000	0.000	0.000	0.000
157	B	199	ILE	0	-0.004	0.009	53.467	0.000	0.000	0.000	0.000	0.000	0.000
158	B	200	LEU	0	-0.043	-0.007	48.846	0.001	0.001	0.000	0.000	0.000	0.000
159	B	201	GLY	0	0.097	0.051	52.599	0.000	0.000	0.000	0.000	0.000	0.000
160	B	202	LEU	0	0.008	0.011	53.577	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	203	SER	0	-0.076	-0.043	54.804	0.001	0.001	0.000	0.000	0.000	0.000
162	B	204	ASP	-1	-0.790	-0.873	52.967	0.036	0.036	0.000	0.000	0.000	0.000
163	B	205	LEU	0	0.024	0.029	56.497	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	206	THR	0	-0.039	-0.044	59.610	0.000	0.000	0.000	0.000	0.000	0.000
165	B	207	GLY	0	-0.014	-0.011	59.194	0.000	0.000	0.000	0.000	0.000	0.000
166	B	208	GLU	-1	-0.794	-0.882	58.097	0.024	0.024	0.000	0.000	0.000	0.000
167	B	209	LEU	0	0.029	0.027	61.616	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	210	MET	0	-0.052	-0.019	61.313	0.000	0.000	0.000	0.000	0.000	0.000
169	B	211	ARG	1	0.862	0.913	57.262	-0.029	-0.029	0.000	0.000	0.000	0.000
170	B	212	ARG	1	0.844	0.905	64.413	-0.016	-0.016	0.000	0.000	0.000	0.000
171	B	213	CYS	0	-0.039	0.011	67.088	0.000	0.000	0.000	0.000	0.000	0.000
172	B	214	ILE	0	-0.015	-0.017	65.301	0.000	0.000	0.000	0.000	0.000	0.000
173	B	215	ASN	0	-0.006	-0.018	64.999	0.000	0.000	0.000	0.000	0.000	0.000
174	B	216	SER	0	0.013	0.018	69.214	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	217	LEU	0	-0.012	0.002	72.194	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	218	GLY	0	-0.024	-0.016	72.252	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	219	SER	0	-0.029	-0.020	73.119	0.000	0.000	0.000	0.000	0.000	0.000
178	B	220	GLY	0	-0.035	-0.028	74.820	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	221	ASP	-1	-0.832	-0.871	74.513	0.014	0.014	0.000	0.000	0.000	0.000
180	B	222	THR	0	0.016	-0.030	75.716	0.001	0.001	0.000	0.000	0.000	0.000
181	B	223	ASP	-1	-0.917	-0.957	77.455	0.015	0.015	0.000	0.000	0.000	0.000
182	B	224	THR	0	0.039	0.002	71.742	0.000	0.000	0.000	0.000	0.000	0.000
183	B	225	CYS	0	-0.083	-0.035	72.562	0.001	0.001	0.000	0.000	0.000	0.000
184	B	226	LEU	0	-0.015	-0.015	73.037	0.001	0.001	0.000	0.000	0.000	0.000
185	B	227	ASP	-1	-0.791	-0.868	73.348	0.017	0.017	0.000	0.000	0.000	0.000
186	B	228	THR	0	0.009	-0.014	68.547	0.001	0.001	0.000	0.000	0.000	0.000
187	B	229	CYS	0	-0.089	-0.040	69.214	0.002	0.002	0.000	0.000	0.000	0.000
188	B	230	LYS	1	0.917	0.951	70.696	-0.016	-0.016	0.000	0.000	0.000	0.000
189	B	231	ALA	0	0.042	0.036	67.984	0.001	0.001	0.000	0.000	0.000	0.000
190	B	232	LEU	0	-0.035	-0.027	64.210	0.001	0.001	0.000	0.000	0.000	0.000
191	B	233	GLN	0	-0.047	-0.041	66.720	0.001	0.001	0.000	0.000	0.000	0.000
192	B	234	HIS	0	-0.039	-0.013	68.735	0.001	0.001	0.000	0.000	0.000	0.000
193	B	235	PHE	0	0.021	0.005	63.184	0.001	0.001	0.000	0.000	0.000	0.000
194	B	236	TYR	0	0.015	-0.005	62.959	0.002	0.002	0.000	0.000	0.000	0.000
195	B	237	SER	0	0.001	-0.014	64.626	0.001	0.001	0.000	0.000	0.000	0.000
196	B	238	GLY	0	0.028	0.026	64.736	0.001	0.001	0.000	0.000	0.000	0.000
197	B	239	TYR	0	-0.039	-0.053	56.953	0.001	0.001	0.000	0.000	0.000	0.000
198	B	240	ILE	0	-0.057	-0.022	60.924	0.002	0.002	0.000	0.000	0.000	0.000
199	B	241	SER	0	-0.072	-0.030	63.032	0.001	0.001	0.000	0.000	0.000	0.000
200	B	242	LEU	0	-0.020	-0.009	57.601	0.001	0.001	0.000	0.000	0.000	0.000
201	B	243	ASN	0	-0.019	-0.008	59.038	0.003	0.003	0.000	0.000	0.000	0.000
202	B	244	CYS	0	-0.026	-0.012	53.743	0.000	0.000	0.000	0.000	0.000	0.000
203	B	245	GLN	0	0.050	0.020	51.874	0.005	0.005	0.000	0.000	0.000	0.000
204	B	246	ARG	1	0.936	0.954	45.362	-0.080	-0.080	0.000	0.000	0.000	0.000
205	B	247	ALA	0	0.062	0.051	48.605	0.002	0.002	0.000	0.000	0.000	0.000
206	B	248	ARG	1	0.957	0.964	45.188	-0.084	-0.084	0.000	0.000	0.000	0.000
207	B	249	GLU	-1	-0.837	-0.898	46.931	0.057	0.057	0.000	0.000	0.000	0.000
208	B	250	LEU	0	0.059	0.017	49.545	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	251	TRP	0	0.029	0.018	52.889	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	252	ARG	1	0.888	0.922	46.047	-0.066	-0.066	0.000	0.000	0.000	0.000
211	B	253	LYS	1	0.836	0.919	51.257	-0.041	-0.041	0.000	0.000	0.000	0.000
212	B	254	ILE	0	0.029	0.020	55.153	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	255	THR	0	-0.025	-0.013	56.678	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	256	THR	0	-0.049	-0.036	55.713	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	257	MET	0	-0.026	0.010	58.385	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	258	LYS	1	0.957	0.986	60.848	-0.038	-0.038	0.000	0.000	0.000	0.000
217	B	259	GLN	0	-0.003	-0.016	61.234	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	260	SER	0	-0.011	-0.009	61.135	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	261	VAL	0	0.013	0.023	63.882	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	262	LEU	0	0.029	0.017	65.968	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	263	LYS	1	0.908	0.964	61.927	-0.036	-0.036	0.000	0.000	0.000	0.000
222	B	264	ALA	0	0.047	0.026	67.981	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	265	GLU	-1	-0.803	-0.911	69.711	0.027	0.027	0.000	0.000	0.000	0.000
224	B	266	ASN	0	-0.091	-0.058	71.050	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	267	VAL	0	0.027	0.030	70.679	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	268	CYS	0	0.003	0.009	73.431	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	269	TYR	0	-0.004	0.003	75.874	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	270	ASN	0	-0.008	-0.017	75.119	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	271	VAL	0	0.048	0.024	76.879	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	272	LYS	1	0.904	0.962	79.423	-0.019	-0.019	0.000	0.000	0.000	0.000
231	B	273	VAL	0	-0.060	-0.037	80.760	0.000	0.000	0.000	0.000	0.000	0.000
232	B	274	ARG	1	0.879	0.943	78.929	-0.023	-0.023	0.000	0.000	0.000	0.000
233	B	275	GLY	0	0.032	0.039	82.537	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	276	GLY	0	0.039	-0.005	79.700	0.001	0.001	0.000	0.000	0.000	0.000
235	B	277	GLU	-1	-0.835	-0.919	78.968	0.016	0.016	0.000	0.000	0.000	0.000
236	B	278	ALA	0	-0.025	-0.015	79.515	0.000	0.000	0.000	0.000	0.000	0.000
237	B	279	ALA	0	-0.048	-0.017	77.001	0.001	0.001	0.000	0.000	0.000	0.000
238	B	280	LYS	1	0.836	0.924	74.954	-0.015	-0.015	0.000	0.000	0.000	0.000
239	B	281	TRP	0	-0.057	-0.025	74.316	0.001	0.001	0.000	0.000	0.000	0.000
240	B	282	GLY	0	-0.022	0.010	72.530	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:23:GLN)