FMO DATABASE

FMODB ID: V5MZ1

Calculation Name: 5A7D-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5A7D

Chain ID: L

ChEMBL ID:

UniProt ID: Q9VB22

Base Structure: X-ray

Registration Date: 2023-09-20

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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3457784.798143
FMO2-HF: Nuclear repulsion	3344584.008697
FMO2-HF: Total energy	-113200.789446
FMO2-MP2: Total energy	-113529.425044

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(L:306:HIS)

Summations of interaction energy for fragment #1(L:306: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.
-1.445	0.205	-0.024	-0.821	-0.805	0.002

Interaction energy analysis for fragmet #1(L:306:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.021

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	L	308	GLU	-1	-0.838	-0.924	3.806	-1.319	0.331	-0.024	-0.821	-0.805	0.002
4	L	309	PRO	0	0.021	0.009	6.442	-0.037	-0.037	0.000	0.000	0.000	0.000
5	L	310	VAL	0	0.043	0.012	9.600	-0.075	-0.075	0.000	0.000	0.000	0.000
6	L	311	ALA	0	0.014	-0.004	8.321	-0.050	-0.050	0.000	0.000	0.000	0.000
7	L	312	SER	0	-0.013	0.001	9.200	-0.149	-0.149	0.000	0.000	0.000	0.000
8	L	313	TRP	0	0.044	0.037	10.693	-0.051	-0.051	0.000	0.000	0.000	0.000
9	L	314	MET	0	-0.048	-0.033	13.342	-0.010	-0.010	0.000	0.000	0.000	0.000
10	L	315	SER	0	-0.113	-0.057	10.918	-0.083	-0.083	0.000	0.000	0.000	0.000
11	L	316	GLU	-1	-0.923	-0.972	12.979	-0.216	-0.216	0.000	0.000	0.000	0.000
12	L	317	GLN	0	-0.016	-0.012	15.274	0.036	0.036	0.000	0.000	0.000	0.000
13	L	318	ARG	1	0.838	0.944	15.931	0.511	0.511	0.000	0.000	0.000	0.000
14	L	319	TRP	0	-0.011	-0.036	16.911	0.025	0.025	0.000	0.000	0.000	0.000
15	L	320	ALA	0	0.014	0.037	20.464	0.025	0.025	0.000	0.000	0.000	0.000
16	L	321	GLY	0	0.017	0.000	22.470	-0.009	-0.009	0.000	0.000	0.000	0.000
17	L	322	GLU	-1	-0.986	-0.987	26.067	-0.092	-0.092	0.000	0.000	0.000	0.000
18	L	323	PRO	0	-0.049	-0.012	29.261	0.002	0.002	0.000	0.000	0.000	0.000
19	L	324	GLU	-1	-0.885	-0.946	31.878	-0.083	-0.083	0.000	0.000	0.000	0.000
20	L	325	VAL	0	-0.042	-0.031	35.098	-0.005	-0.005	0.000	0.000	0.000	0.000
21	L	326	MET	0	0.024	0.014	32.392	-0.002	-0.002	0.000	0.000	0.000	0.000
22	L	327	CYS	0	-0.054	-0.027	36.497	-0.001	-0.001	0.000	0.000	0.000	0.000
23	L	328	THR	0	0.007	0.000	38.971	0.005	0.005	0.000	0.000	0.000	0.000
24	L	329	LEU	0	-0.011	-0.006	42.271	0.004	0.004	0.000	0.000	0.000	0.000
25	L	330	GLN	0	0.011	0.014	45.140	0.002	0.002	0.000	0.000	0.000	0.000
26	L	331	HIS	0	0.026	0.011	47.627	-0.001	-0.001	0.000	0.000	0.000	0.000
27	L	332	LYS	1	0.975	0.982	51.595	0.058	0.058	0.000	0.000	0.000	0.000
28	L	333	SER	0	0.003	-0.005	54.920	0.002	0.002	0.000	0.000	0.000	0.000
29	L	334	ILE	0	0.081	0.036	56.735	0.000	0.000	0.000	0.000	0.000	0.000
30	L	335	ALA	0	-0.007	-0.007	59.737	0.001	0.001	0.000	0.000	0.000	0.000
31	L	336	GLN	0	0.023	0.004	60.880	0.001	0.001	0.000	0.000	0.000	0.000
32	L	337	GLU	-1	-0.756	-0.872	61.494	-0.038	-0.038	0.000	0.000	0.000	0.000
33	L	338	ALA	0	-0.033	-0.009	63.703	0.001	0.001	0.000	0.000	0.000	0.000
34	L	339	TYR	0	-0.065	-0.053	65.095	0.002	0.002	0.000	0.000	0.000	0.000
35	L	340	LYS	1	0.801	0.907	64.275	0.038	0.038	0.000	0.000	0.000	0.000
36	L	341	ASN	0	-0.022	-0.006	65.617	0.000	0.000	0.000	0.000	0.000	0.000
37	L	342	TYR	0	-0.002	-0.005	69.466	0.000	0.000	0.000	0.000	0.000	0.000
38	L	343	THR	0	0.005	0.019	71.202	0.000	0.000	0.000	0.000	0.000	0.000
39	L	344	ILE	0	-0.020	0.000	68.329	0.001	0.001	0.000	0.000	0.000	0.000
40	L	345	THR	0	0.007	-0.019	71.526	0.000	0.000	0.000	0.000	0.000	0.000
41	L	346	THR	0	0.050	0.024	69.385	0.001	0.001	0.000	0.000	0.000	0.000
42	L	347	SER	0	0.061	0.033	66.186	0.001	0.001	0.000	0.000	0.000	0.000
43	L	348	ALA	0	0.017	0.003	68.410	0.001	0.001	0.000	0.000	0.000	0.000
44	L	349	VAL	0	0.044	0.027	69.626	0.000	0.000	0.000	0.000	0.000	0.000
45	L	350	CYS	0	0.017	0.023	68.818	0.001	0.001	0.000	0.000	0.000	0.000
46	L	351	LYS	1	0.896	0.939	63.351	0.025	0.025	0.000	0.000	0.000	0.000
47	L	352	LEU	0	-0.011	0.005	68.634	0.000	0.000	0.000	0.000	0.000	0.000
48	L	353	VAL	0	0.061	0.033	72.062	0.001	0.001	0.000	0.000	0.000	0.000
49	L	354	ARG	1	0.987	1.003	64.674	0.017	0.017	0.000	0.000	0.000	0.000
50	L	355	GLN	0	-0.020	-0.002	69.870	0.000	0.000	0.000	0.000	0.000	0.000
51	L	356	LEU	0	0.027	0.001	70.998	0.001	0.001	0.000	0.000	0.000	0.000
52	L	357	GLN	0	0.008	0.021	71.504	0.000	0.000	0.000	0.000	0.000	0.000
53	L	358	GLN	0	-0.011	-0.029	66.558	0.000	0.000	0.000	0.000	0.000	0.000
54	L	359	GLN	0	0.011	0.015	72.026	0.000	0.000	0.000	0.000	0.000	0.000
55	L	360	ALA	0	0.071	0.047	74.489	0.001	0.001	0.000	0.000	0.000	0.000
56	L	361	LEU	0	-0.022	-0.009	71.937	0.001	0.001	0.000	0.000	0.000	0.000
57	L	362	SER	0	-0.038	-0.031	74.029	0.001	0.001	0.000	0.000	0.000	0.000
58	L	363	LEU	0	0.037	0.013	75.923	0.000	0.000	0.000	0.000	0.000	0.000
59	L	364	GLN	0	0.009	0.016	78.926	0.000	0.000	0.000	0.000	0.000	0.000
60	L	365	VAL	0	-0.001	-0.003	75.674	0.000	0.000	0.000	0.000	0.000	0.000
61	L	366	HIS	0	-0.091	-0.045	79.029	0.001	0.001	0.000	0.000	0.000	0.000
62	L	367	PHE	0	0.070	0.012	80.777	0.000	0.000	0.000	0.000	0.000	0.000
63	L	368	GLU	-1	-0.836	-0.909	80.181	-0.006	-0.006	0.000	0.000	0.000	0.000
64	L	369	ARG	1	0.876	0.944	75.787	0.008	0.008	0.000	0.000	0.000	0.000
65	L	370	SER	0	0.032	0.016	82.608	0.000	0.000	0.000	0.000	0.000	0.000
66	L	371	GLU	-1	-0.774	-0.882	85.921	-0.005	-0.005	0.000	0.000	0.000	0.000
67	L	372	ARG	1	0.907	0.940	79.275	0.005	0.005	0.000	0.000	0.000	0.000
68	L	373	VAL	0	-0.031	-0.006	84.877	0.000	0.000	0.000	0.000	0.000	0.000
69	L	374	LEU	0	0.017	-0.004	87.417	0.000	0.000	0.000	0.000	0.000	0.000
70	L	375	SER	0	-0.053	-0.017	88.600	0.000	0.000	0.000	0.000	0.000	0.000
71	L	376	GLY	0	0.011	0.006	90.461	0.000	0.000	0.000	0.000	0.000	0.000
72	L	377	LEU	0	-0.041	-0.007	84.404	0.000	0.000	0.000	0.000	0.000	0.000
73	L	378	GLN	0	-0.042	-0.034	81.893	0.000	0.000	0.000	0.000	0.000	0.000
74	L	379	ALA	0	-0.003	0.021	85.508	0.000	0.000	0.000	0.000	0.000	0.000
75	L	380	SER	0	0.030	0.015	85.812	0.000	0.000	0.000	0.000	0.000	0.000
76	L	381	SER	0	0.007	-0.017	88.497	0.000	0.000	0.000	0.000	0.000	0.000
77	L	382	LEU	0	0.059	0.028	90.744	0.000	0.000	0.000	0.000	0.000	0.000
78	L	383	PRO	0	0.022	0.008	92.123	0.000	0.000	0.000	0.000	0.000	0.000
79	L	384	GLU	-1	-0.907	-0.947	84.600	-0.007	-0.007	0.000	0.000	0.000	0.000
80	L	385	ALA	0	0.009	0.000	87.872	0.000	0.000	0.000	0.000	0.000	0.000
81	L	386	LEU	0	-0.009	0.005	89.834	0.000	0.000	0.000	0.000	0.000	0.000
82	L	387	ALA	0	0.023	0.020	86.615	0.000	0.000	0.000	0.000	0.000	0.000
83	L	388	GLY	0	0.005	0.000	85.231	0.000	0.000	0.000	0.000	0.000	0.000
84	L	389	ALA	0	-0.001	0.003	86.013	0.000	0.000	0.000	0.000	0.000	0.000
85	L	390	THR	0	-0.013	-0.012	87.020	0.000	0.000	0.000	0.000	0.000	0.000
86	L	391	GLN	0	-0.004	-0.007	81.902	-0.001	-0.001	0.000	0.000	0.000	0.000
87	L	392	LEU	0	-0.046	-0.015	83.322	0.000	0.000	0.000	0.000	0.000	0.000
88	L	393	LEU	0	0.001	-0.008	84.651	0.000	0.000	0.000	0.000	0.000	0.000
89	L	394	SER	0	0.050	0.030	82.486	0.000	0.000	0.000	0.000	0.000	0.000
90	L	395	HIS	0	-0.018	0.013	77.154	0.000	0.000	0.000	0.000	0.000	0.000
91	L	396	LEU	0	-0.014	-0.016	81.180	0.000	0.000	0.000	0.000	0.000	0.000
92	L	397	ASP	-1	-0.789	-0.882	83.304	-0.012	-0.012	0.000	0.000	0.000	0.000
93	L	398	ASP	-1	-0.861	-0.921	78.813	-0.015	-0.015	0.000	0.000	0.000	0.000
94	L	399	PHE	0	-0.098	-0.055	77.160	-0.001	-0.001	0.000	0.000	0.000	0.000
95	L	400	THR	0	0.032	0.006	79.972	0.000	0.000	0.000	0.000	0.000	0.000
96	L	401	ALA	0	0.072	0.045	80.703	-0.001	-0.001	0.000	0.000	0.000	0.000
97	L	402	THR	0	-0.106	-0.071	75.104	-0.001	-0.001	0.000	0.000	0.000	0.000
98	L	403	LEU	0	-0.043	-0.016	77.437	-0.001	-0.001	0.000	0.000	0.000	0.000
99	L	404	GLU	-1	-0.905	-0.960	79.384	-0.016	-0.016	0.000	0.000	0.000	0.000
100	L	405	ARG	1	0.877	0.959	73.895	0.018	0.018	0.000	0.000	0.000	0.000
101	L	406	ARG	1	0.782	0.882	69.791	0.020	0.020	0.000	0.000	0.000	0.000
102	L	407	GLY	0	0.011	0.019	76.387	0.000	0.000	0.000	0.000	0.000	0.000
103	L	408	VAL	0	-0.081	-0.039	78.579	0.000	0.000	0.000	0.000	0.000	0.000
104	L	409	PHE	0	0.033	0.013	81.104	0.000	0.000	0.000	0.000	0.000	0.000
105	L	410	PHE	0	-0.007	-0.021	84.433	0.000	0.000	0.000	0.000	0.000	0.000
106	L	411	ASN	0	-0.027	-0.001	86.940	0.000	0.000	0.000	0.000	0.000	0.000
107	L	412	ASP	-1	-0.821	-0.922	89.245	-0.011	-0.011	0.000	0.000	0.000	0.000
108	L	413	ALA	0	0.003	0.012	91.342	0.000	0.000	0.000	0.000	0.000	0.000
109	L	414	LYS	1	0.960	0.990	90.402	0.012	0.012	0.000	0.000	0.000	0.000
110	L	415	ILE	0	0.016	-0.004	94.091	0.000	0.000	0.000	0.000	0.000	0.000
111	L	416	GLU	-1	-0.874	-0.940	93.567	-0.008	-0.008	0.000	0.000	0.000	0.000
112	L	417	ARG	1	0.726	0.819	88.982	0.011	0.011	0.000	0.000	0.000	0.000
113	L	418	ARG	1	0.832	0.881	93.484	0.009	0.009	0.000	0.000	0.000	0.000
114	L	419	ARG	1	0.874	0.930	96.756	0.006	0.006	0.000	0.000	0.000	0.000
115	L	420	TYR	0	0.034	0.002	90.046	0.000	0.000	0.000	0.000	0.000	0.000
116	L	421	GLU	-1	-0.845	-0.911	93.198	-0.010	-0.010	0.000	0.000	0.000	0.000
117	L	422	GLN	0	-0.027	0.003	95.700	0.000	0.000	0.000	0.000	0.000	0.000
118	L	423	HIS	1	0.848	0.900	98.200	0.007	0.007	0.000	0.000	0.000	0.000
119	L	424	LEU	0	-0.005	0.014	92.105	0.000	0.000	0.000	0.000	0.000	0.000
120	L	425	GLU	-1	-0.813	-0.870	96.666	-0.009	-0.009	0.000	0.000	0.000	0.000
121	L	426	GLN	0	-0.064	-0.011	98.115	0.000	0.000	0.000	0.000	0.000	0.000
122	L	427	ILE	0	-0.009	0.005	97.247	0.000	0.000	0.000	0.000	0.000	0.000
123	L	445	ASN	0	0.042	0.016	100.087	0.000	0.000	0.000	0.000	0.000	0.000
124	L	446	LEU	0	0.020	-0.004	93.894	0.000	0.000	0.000	0.000	0.000	0.000
125	L	447	GLU	-1	-0.838	-0.931	96.035	-0.004	-0.004	0.000	0.000	0.000	0.000
126	L	448	SER	0	-0.082	-0.031	97.871	0.000	0.000	0.000	0.000	0.000	0.000
127	L	449	LEU	0	-0.008	-0.010	94.420	0.000	0.000	0.000	0.000	0.000	0.000
128	L	450	LEU	0	0.015	0.014	90.989	0.000	0.000	0.000	0.000	0.000	0.000
129	L	451	ASP	-1	-0.867	-0.936	93.273	-0.005	-0.005	0.000	0.000	0.000	0.000
130	L	452	ASP	-1	-0.834	-0.912	95.080	-0.007	-0.007	0.000	0.000	0.000	0.000
131	L	453	VAL	0	-0.024	-0.007	88.878	0.000	0.000	0.000	0.000	0.000	0.000
132	L	454	GLN	0	-0.022	-0.014	90.318	0.000	0.000	0.000	0.000	0.000	0.000
133	L	455	LEU	0	-0.031	-0.012	91.288	0.000	0.000	0.000	0.000	0.000	0.000
134	L	456	LEU	0	0.012	0.001	88.703	0.000	0.000	0.000	0.000	0.000	0.000
135	L	457	LYS	1	0.813	0.932	84.442	0.005	0.005	0.000	0.000	0.000	0.000
136	L	458	ARG	1	0.941	0.967	87.447	0.006	0.006	0.000	0.000	0.000	0.000
137	L	459	HIS	0	0.022	0.007	89.166	0.000	0.000	0.000	0.000	0.000	0.000
138	L	460	THR	0	0.006	-0.017	84.232	-0.001	-0.001	0.000	0.000	0.000	0.000
139	L	461	LEU	0	-0.042	-0.014	84.559	0.000	0.000	0.000	0.000	0.000	0.000
140	L	462	ILE	0	-0.018	-0.014	85.285	0.000	0.000	0.000	0.000	0.000	0.000
141	L	463	THR	0	0.027	0.016	85.860	0.000	0.000	0.000	0.000	0.000	0.000
142	L	464	LEU	0	-0.009	-0.007	80.245	-0.001	-0.001	0.000	0.000	0.000	0.000
143	L	465	ARG	1	0.920	0.961	82.138	0.007	0.007	0.000	0.000	0.000	0.000
144	L	466	LEU	0	0.039	0.026	83.495	0.000	0.000	0.000	0.000	0.000	0.000
145	L	467	ILE	0	-0.024	-0.004	80.146	-0.001	-0.001	0.000	0.000	0.000	0.000
146	L	468	PHE	0	-0.009	-0.025	76.341	-0.001	-0.001	0.000	0.000	0.000	0.000
147	L	469	GLU	-1	-0.806	-0.879	79.648	-0.011	-0.011	0.000	0.000	0.000	0.000
148	L	470	ARG	1	0.948	0.972	79.925	0.015	0.015	0.000	0.000	0.000	0.000
149	L	471	LEU	0	-0.052	-0.029	76.632	-0.001	-0.001	0.000	0.000	0.000	0.000
150	L	472	VAL	0	0.002	0.004	76.030	-0.001	-0.001	0.000	0.000	0.000	0.000
151	L	473	ARG	1	0.853	0.924	77.594	0.012	0.012	0.000	0.000	0.000	0.000
152	L	474	VAL	0	-0.028	-0.016	75.797	0.000	0.000	0.000	0.000	0.000	0.000
153	L	475	LEU	0	0.006	0.017	71.294	-0.001	-0.001	0.000	0.000	0.000	0.000
154	L	476	VAL	0	0.043	0.007	74.988	0.000	0.000	0.000	0.000	0.000	0.000
155	L	477	ILE	0	0.023	0.021	77.255	0.000	0.000	0.000	0.000	0.000	0.000
156	L	478	SER	0	-0.043	-0.040	73.277	-0.001	-0.001	0.000	0.000	0.000	0.000
157	L	479	ILE	0	-0.079	-0.025	72.311	-0.001	-0.001	0.000	0.000	0.000	0.000
158	L	480	GLU	-1	-0.832	-0.903	74.445	-0.013	-0.013	0.000	0.000	0.000	0.000
159	L	481	GLN	0	-0.033	-0.005	76.760	0.000	0.000	0.000	0.000	0.000	0.000
160	L	482	SER	0	-0.048	-0.034	71.693	-0.001	-0.001	0.000	0.000	0.000	0.000
161	L	483	GLN	0	-0.012	0.004	71.988	0.000	0.000	0.000	0.000	0.000	0.000
162	L	484	CYS	0	-0.013	0.002	65.685	0.000	0.000	0.000	0.000	0.000	0.000
163	L	485	ASP	-1	-0.681	-0.858	66.498	-0.018	-0.018	0.000	0.000	0.000	0.000
164	L	486	LEU	0	-0.035	-0.021	60.968	0.001	0.001	0.000	0.000	0.000	0.000
165	L	487	LEU	0	0.021	-0.006	64.550	0.000	0.000	0.000	0.000	0.000	0.000
166	L	488	LEU	0	0.055	0.052	66.788	0.001	0.001	0.000	0.000	0.000	0.000
167	L	489	ARG	1	0.893	0.934	62.964	0.020	0.020	0.000	0.000	0.000	0.000
168	L	490	ALA	0	-0.036	-0.013	63.967	0.001	0.001	0.000	0.000	0.000	0.000
169	L	491	ASN	0	0.015	-0.006	65.350	0.000	0.000	0.000	0.000	0.000	0.000
170	L	492	ILE	0	0.053	0.030	68.544	0.001	0.001	0.000	0.000	0.000	0.000
171	L	493	ASN	0	-0.017	-0.013	64.153	0.002	0.002	0.000	0.000	0.000	0.000
172	L	494	MET	0	-0.057	-0.023	65.614	0.000	0.000	0.000	0.000	0.000	0.000
173	L	495	VAL	0	0.057	0.036	67.863	0.000	0.000	0.000	0.000	0.000	0.000
174	L	496	ALA	0	0.027	0.027	67.066	0.001	0.001	0.000	0.000	0.000	0.000
175	L	497	THR	0	-0.091	-0.051	64.374	0.000	0.000	0.000	0.000	0.000	0.000
176	L	498	LEU	0	-0.079	-0.048	66.745	0.000	0.000	0.000	0.000	0.000	0.000
177	L	499	MET	0	-0.046	-0.005	70.008	0.000	0.000	0.000	0.000	0.000	0.000
178	L	500	ASN	0	-0.025	-0.005	64.950	0.001	0.001	0.000	0.000	0.000	0.000
179	L	501	ILE	0	-0.016	-0.014	66.571	0.001	0.001	0.000	0.000	0.000	0.000
180	L	502	ASP	-1	-0.793	-0.882	70.496	-0.008	-0.008	0.000	0.000	0.000	0.000
181	L	503	TYR	0	-0.033	-0.029	69.471	0.001	0.001	0.000	0.000	0.000	0.000
182	L	504	ASP	-1	-0.856	-0.930	75.947	-0.005	-0.005	0.000	0.000	0.000	0.000
183	L	505	GLY	0	-0.064	-0.031	78.664	0.000	0.000	0.000	0.000	0.000	0.000
184	L	506	PHE	0	-0.013	-0.033	79.476	0.000	0.000	0.000	0.000	0.000	0.000
185	L	507	ARG	1	0.836	0.930	74.428	0.007	0.007	0.000	0.000	0.000	0.000
186	L	508	SER	0	0.018	0.032	76.017	0.000	0.000	0.000	0.000	0.000	0.000
187	L	509	LEU	0	0.041	-0.003	73.745	-0.001	-0.001	0.000	0.000	0.000	0.000
188	L	510	SER	0	0.019	0.003	77.592	0.000	0.000	0.000	0.000	0.000	0.000
189	L	511	ASP	-1	-0.854	-0.930	78.943	-0.008	-0.008	0.000	0.000	0.000	0.000
190	L	512	ALA	0	0.007	0.016	79.208	0.000	0.000	0.000	0.000	0.000	0.000
191	L	513	PHE	0	0.008	-0.015	73.824	-0.001	-0.001	0.000	0.000	0.000	0.000
192	L	514	VAL	0	-0.042	-0.009	79.552	0.000	0.000	0.000	0.000	0.000	0.000
193	L	515	GLN	0	0.015	-0.005	82.693	0.000	0.000	0.000	0.000	0.000	0.000
194	L	516	ASN	0	-0.116	-0.070	81.082	0.000	0.000	0.000	0.000	0.000	0.000
195	L	517	GLU	-1	-0.853	-0.898	82.254	-0.010	-0.010	0.000	0.000	0.000	0.000
196	L	518	ALA	0	0.030	0.009	77.115	0.000	0.000	0.000	0.000	0.000	0.000
197	L	519	VAL	0	-0.019	-0.006	78.120	0.000	0.000	0.000	0.000	0.000	0.000
198	L	520	ARG	1	0.892	0.924	79.328	0.011	0.011	0.000	0.000	0.000	0.000
199	L	521	THR	0	-0.041	-0.018	76.744	0.000	0.000	0.000	0.000	0.000	0.000
200	L	522	LEU	0	-0.038	-0.036	72.914	0.000	0.000	0.000	0.000	0.000	0.000
201	L	523	LEU	0	0.017	0.003	75.791	0.000	0.000	0.000	0.000	0.000	0.000
202	L	524	VAL	0	0.042	0.027	78.263	0.000	0.000	0.000	0.000	0.000	0.000
203	L	525	VAL	0	-0.052	-0.019	72.887	0.000	0.000	0.000	0.000	0.000	0.000
204	L	526	VAL	0	-0.076	-0.052	72.814	0.000	0.000	0.000	0.000	0.000	0.000
205	L	527	LEU	0	-0.035	-0.007	74.658	0.000	0.000	0.000	0.000	0.000	0.000
206	L	528	ASP	-1	-0.877	-0.933	76.675	-0.011	-0.011	0.000	0.000	0.000	0.000
207	L	529	HIS	0	-0.110	-0.043	68.852	0.000	0.000	0.000	0.000	0.000	0.000
208	L	530	LYS	1	0.958	0.958	69.736	0.018	0.018	0.000	0.000	0.000	0.000
209	L	531	GLN	0	-0.041	-0.014	64.885	0.000	0.000	0.000	0.000	0.000	0.000
210	L	532	SER	0	0.052	-0.011	65.904	0.000	0.000	0.000	0.000	0.000	0.000
211	L	533	SER	0	0.014	-0.003	62.981	0.000	0.000	0.000	0.000	0.000	0.000
212	L	534	VAL	0	-0.020	-0.010	65.005	0.000	0.000	0.000	0.000	0.000	0.000
213	L	535	ARG	1	0.798	0.891	67.525	0.011	0.011	0.000	0.000	0.000	0.000
214	L	536	ALA	0	0.021	0.014	65.662	0.001	0.001	0.000	0.000	0.000	0.000
215	L	537	LEU	0	-0.072	-0.037	63.171	0.000	0.000	0.000	0.000	0.000	0.000
216	L	538	ALA	0	0.038	0.015	67.215	0.000	0.000	0.000	0.000	0.000	0.000
217	L	539	LEU	0	0.022	0.011	70.018	0.000	0.000	0.000	0.000	0.000	0.000
218	L	540	ARG	1	0.919	0.964	62.751	0.012	0.012	0.000	0.000	0.000	0.000
219	L	541	ALA	0	-0.016	-0.006	68.970	0.000	0.000	0.000	0.000	0.000	0.000
220	L	542	LEU	0	0.028	0.026	70.897	0.000	0.000	0.000	0.000	0.000	0.000
221	L	543	ALA	0	0.025	0.019	70.381	0.001	0.001	0.000	0.000	0.000	0.000
222	L	544	THR	0	-0.099	-0.067	68.809	0.000	0.000	0.000	0.000	0.000	0.000
223	L	545	LEU	0	0.000	-0.012	71.850	0.000	0.000	0.000	0.000	0.000	0.000
224	L	546	CYS	0	-0.096	-0.030	75.147	0.000	0.000	0.000	0.000	0.000	0.000
225	L	547	CYS	0	-0.027	-0.011	75.106	0.000	0.000	0.000	0.000	0.000	0.000
226	L	548	ALA	0	0.027	0.011	77.090	0.000	0.000	0.000	0.000	0.000	0.000
227	L	549	PRO	0	0.060	0.008	80.539	0.000	0.000	0.000	0.000	0.000	0.000
228	L	550	GLN	0	-0.037	-0.019	83.527	0.000	0.000	0.000	0.000	0.000	0.000
229	L	551	ALA	0	0.035	0.016	79.955	0.000	0.000	0.000	0.000	0.000	0.000
230	L	552	ILE	0	0.049	0.033	79.471	0.000	0.000	0.000	0.000	0.000	0.000
231	L	553	ASN	0	-0.003	-0.006	82.309	0.000	0.000	0.000	0.000	0.000	0.000
232	L	554	GLN	0	-0.014	0.002	83.098	0.000	0.000	0.000	0.000	0.000	0.000
233	L	555	LEU	0	0.025	0.014	78.060	0.000	0.000	0.000	0.000	0.000	0.000
234	L	556	GLY	0	-0.011	-0.017	82.561	0.000	0.000	0.000	0.000	0.000	0.000
235	L	557	SER	0	-0.054	-0.041	85.053	0.000	0.000	0.000	0.000	0.000	0.000
236	L	558	CYS	0	-0.081	-0.034	83.612	0.000	0.000	0.000	0.000	0.000	0.000
237	L	559	GLY	0	0.041	0.034	84.947	0.000	0.000	0.000	0.000	0.000	0.000
238	L	560	GLY	0	0.025	0.002	80.935	0.000	0.000	0.000	0.000	0.000	0.000
239	L	561	ILE	0	-0.018	-0.023	79.857	0.000	0.000	0.000	0.000	0.000	0.000
240	L	562	GLU	-1	-0.820	-0.892	80.500	-0.003	-0.003	0.000	0.000	0.000	0.000
241	L	563	ILE	0	0.047	0.034	77.352	0.000	0.000	0.000	0.000	0.000	0.000
242	L	564	VAL	0	-0.019	-0.018	74.951	0.000	0.000	0.000	0.000	0.000	0.000
243	L	565	ARG	1	0.740	0.842	76.026	0.003	0.003	0.000	0.000	0.000	0.000
244	L	566	ASP	-1	-0.757	-0.874	78.031	-0.004	-0.004	0.000	0.000	0.000	0.000
245	L	567	ILE	0	-0.148	-0.058	71.695	0.000	0.000	0.000	0.000	0.000	0.000
246	L	568	LEU	0	-0.123	-0.069	71.883	0.000	0.000	0.000	0.000	0.000	0.000
247	L	569	GLN	0	0.015	0.017	74.130	0.000	0.000	0.000	0.000	0.000	0.000
248	L	570	VAL	0	0.004	0.043	76.337	0.000	0.000	0.000	0.000	0.000	0.000
249	L	571	GLU	-1	-0.959	-1.018	76.875	-0.004	-0.004	0.000	0.000	0.000	0.000
250	L	572	SER	-1	-0.797	-0.901	74.096	-0.001	-0.001	0.000	0.000	0.000	0.000
251	L	573	ALA	0	-0.116	-0.045	74.161	0.000	0.000	0.000	0.000	0.000	0.000
252	L	574	GLY	0	-0.061	-0.044	70.647	0.000	0.000	0.000	0.000	0.000	0.000
253	L	575	GLU	-1	-0.818	-0.905	69.727	-0.010	-0.010	0.000	0.000	0.000	0.000
254	L	576	ARG	1	0.925	0.993	68.668	0.007	0.007	0.000	0.000	0.000	0.000
255	L	577	GLY	0	0.003	-0.022	66.661	0.001	0.001	0.000	0.000	0.000	0.000
256	L	578	ALA	0	-0.020	-0.010	61.682	-0.001	-0.001	0.000	0.000	0.000	0.000
257	L	579	ILE	0	0.012	0.003	61.057	0.001	0.001	0.000	0.000	0.000	0.000
258	L	580	GLU	-1	-0.674	-0.806	63.786	-0.009	-0.009	0.000	0.000	0.000	0.000
259	L	581	ARG	1	0.943	0.963	67.274	0.004	0.004	0.000	0.000	0.000	0.000
260	L	582	ARG	1	0.845	0.921	59.866	0.007	0.007	0.000	0.000	0.000	0.000
261	L	583	GLU	-1	-0.805	-0.908	64.657	-0.007	-0.007	0.000	0.000	0.000	0.000
262	L	584	ALA	0	0.038	0.046	68.179	0.000	0.000	0.000	0.000	0.000	0.000
263	L	585	VAL	0	0.022	0.003	68.789	0.000	0.000	0.000	0.000	0.000	0.000
264	L	586	SER	0	-0.094	-0.040	68.115	0.000	0.000	0.000	0.000	0.000	0.000
265	L	587	LEU	0	0.028	0.010	70.187	0.000	0.000	0.000	0.000	0.000	0.000
266	L	588	LEU	0	-0.002	-0.003	73.232	0.000	0.000	0.000	0.000	0.000	0.000
267	L	589	ALA	0	0.006	0.018	72.020	0.000	0.000	0.000	0.000	0.000	0.000
268	L	590	GLN	0	-0.012	-0.010	71.638	0.001	0.001	0.000	0.000	0.000	0.000
269	L	591	ILE	0	-0.017	-0.005	74.451	0.000	0.000	0.000	0.000	0.000	0.000
270	L	592	THR	0	-0.102	-0.069	77.081	0.000	0.000	0.000	0.000	0.000	0.000
271	L	593	ALA	0	0.005	0.013	75.541	0.001	0.001	0.000	0.000	0.000	0.000
272	L	594	ALA	0	-0.021	-0.010	77.448	0.000	0.000	0.000	0.000	0.000	0.000
273	L	595	TRP	0	-0.026	-0.025	80.389	0.000	0.000	0.000	0.000	0.000	0.000
274	L	596	HIS	0	0.013	0.023	74.768	0.000	0.000	0.000	0.000	0.000	0.000
275	L	597	GLY	0	0.032	0.001	78.194	0.000	0.000	0.000	0.000	0.000	0.000
276	L	598	SER	0	0.001	-0.014	77.206	0.001	0.001	0.000	0.000	0.000	0.000
277	L	599	GLU	-1	-0.764	-0.889	70.005	0.005	0.005	0.000	0.000	0.000	0.000
278	L	600	HIS	0	0.042	-0.017	72.809	0.001	0.001	0.000	0.000	0.000	0.000
279	L	601	ARG	1	0.899	0.945	74.314	-0.006	-0.006	0.000	0.000	0.000	0.000
280	L	602	VAL	0	0.057	0.034	69.898	0.000	0.000	0.000	0.000	0.000	0.000
281	L	603	PRO	0	-0.125	-0.033	69.058	0.000	0.000	0.000	0.000	0.000	0.000
282	L	604	GLY	0	0.073	0.068	70.135	0.000	0.000	0.000	0.000	0.000	0.000
283	L	605	LEU	0	-0.048	-0.027	70.188	0.001	0.001	0.000	0.000	0.000	0.000
284	L	606	ARG	1	0.793	0.897	64.955	-0.007	-0.007	0.000	0.000	0.000	0.000
285	L	607	ASP	-1	-0.929	-0.959	66.373	0.012	0.012	0.000	0.000	0.000	0.000
286	L	608	CYS	0	-0.091	-0.029	67.407	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:306:HIS)