FMO DATABASE

FMODB ID: YZ372

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3457526.044991
FMO2-HF: Nuclear repulsion	3344327.514846
FMO2-HF: Total energy	-113198.530145
FMO2-MP2: Total energy	-113527.44193

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.
-1.592	0.027	-0.02	-0.804	-0.796	0.001

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 : -0.013 / 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	-0.886	-0.944	3.704	-1.642	-0.023	-0.020	-0.804	-0.796	0.001
4	L	309	PRO	0	0.010	0.004	6.357	0.083	0.083	0.000	0.000	0.000	0.000
5	L	310	VAL	0	0.087	0.030	9.495	-0.046	-0.046	0.000	0.000	0.000	0.000
6	L	311	ALA	0	0.030	0.007	8.332	-0.046	-0.046	0.000	0.000	0.000	0.000
7	L	312	SER	0	0.030	0.013	8.873	-0.087	-0.087	0.000	0.000	0.000	0.000
8	L	313	TRP	0	0.034	0.060	10.604	-0.089	-0.089	0.000	0.000	0.000	0.000
9	L	314	MET	0	-0.044	-0.026	13.034	-0.049	-0.049	0.000	0.000	0.000	0.000
10	L	315	SER	0	-0.144	-0.095	11.324	-0.060	-0.060	0.000	0.000	0.000	0.000
11	L	316	GLU	-1	-0.925	-0.968	13.453	0.035	0.035	0.000	0.000	0.000	0.000
12	L	317	GLN	0	-0.030	-0.020	15.830	-0.005	-0.005	0.000	0.000	0.000	0.000
13	L	318	ARG	1	0.912	0.968	16.561	0.279	0.279	0.000	0.000	0.000	0.000
14	L	319	TRP	0	-0.067	-0.050	17.758	-0.007	-0.007	0.000	0.000	0.000	0.000
15	L	320	ALA	0	0.004	0.029	21.186	0.009	0.009	0.000	0.000	0.000	0.000
16	L	321	GLY	0	0.013	-0.002	23.082	-0.010	-0.010	0.000	0.000	0.000	0.000
17	L	322	GLU	-1	-1.004	-0.994	26.611	-0.004	-0.004	0.000	0.000	0.000	0.000
18	L	323	PRO	0	-0.021	-0.003	29.726	-0.001	-0.001	0.000	0.000	0.000	0.000
19	L	324	GLU	-1	-0.892	-0.949	32.559	-0.023	-0.023	0.000	0.000	0.000	0.000
20	L	325	VAL	0	-0.037	-0.022	35.853	-0.003	-0.003	0.000	0.000	0.000	0.000
21	L	326	MET	0	0.016	0.006	32.788	-0.003	-0.003	0.000	0.000	0.000	0.000
22	L	327	CYS	0	-0.071	-0.031	37.162	-0.003	-0.003	0.000	0.000	0.000	0.000
23	L	328	THR	0	0.022	0.010	39.696	0.004	0.004	0.000	0.000	0.000	0.000
24	L	329	LEU	0	-0.004	-0.009	43.332	0.003	0.003	0.000	0.000	0.000	0.000
25	L	330	GLN	0	0.005	0.011	45.844	0.002	0.002	0.000	0.000	0.000	0.000
26	L	331	HIS	0	0.028	0.011	48.367	-0.002	-0.002	0.000	0.000	0.000	0.000
27	L	332	LYS	1	0.976	0.983	52.386	0.032	0.032	0.000	0.000	0.000	0.000
28	L	333	SER	0	0.005	0.000	55.648	0.001	0.001	0.000	0.000	0.000	0.000
29	L	334	ILE	0	0.091	0.041	57.729	0.000	0.000	0.000	0.000	0.000	0.000
30	L	335	ALA	0	-0.007	-0.011	60.608	0.000	0.000	0.000	0.000	0.000	0.000
31	L	336	GLN	0	0.012	0.001	61.700	0.000	0.000	0.000	0.000	0.000	0.000
32	L	337	GLU	-1	-0.781	-0.900	62.114	-0.020	-0.020	0.000	0.000	0.000	0.000
33	L	338	ALA	0	-0.031	-0.007	64.553	0.000	0.000	0.000	0.000	0.000	0.000
34	L	339	TYR	0	-0.060	-0.054	65.120	0.001	0.001	0.000	0.000	0.000	0.000
35	L	340	LYS	1	0.827	0.920	65.047	0.020	0.020	0.000	0.000	0.000	0.000
36	L	341	ASN	0	-0.032	-0.003	66.432	0.000	0.000	0.000	0.000	0.000	0.000
37	L	342	TYR	0	0.007	-0.001	70.197	0.000	0.000	0.000	0.000	0.000	0.000
38	L	343	THR	0	0.002	0.019	72.042	0.000	0.000	0.000	0.000	0.000	0.000
39	L	344	ILE	0	-0.037	-0.005	69.192	0.000	0.000	0.000	0.000	0.000	0.000
40	L	345	THR	0	0.011	-0.016	72.298	0.000	0.000	0.000	0.000	0.000	0.000
41	L	346	THR	0	0.068	0.027	69.946	0.000	0.000	0.000	0.000	0.000	0.000
42	L	347	SER	0	0.064	0.040	66.831	0.001	0.001	0.000	0.000	0.000	0.000
43	L	348	ALA	0	0.027	0.005	68.965	0.001	0.001	0.000	0.000	0.000	0.000
44	L	349	VAL	0	0.040	0.031	70.188	0.000	0.000	0.000	0.000	0.000	0.000
45	L	350	CYS	0	0.009	0.012	69.207	0.001	0.001	0.000	0.000	0.000	0.000
46	L	351	LYS	1	0.886	0.935	63.659	0.008	0.008	0.000	0.000	0.000	0.000
47	L	352	LEU	0	-0.017	0.004	69.021	0.001	0.001	0.000	0.000	0.000	0.000
48	L	353	VAL	0	0.070	0.042	72.450	0.000	0.000	0.000	0.000	0.000	0.000
49	L	354	ARG	1	0.982	1.002	64.844	0.003	0.003	0.000	0.000	0.000	0.000
50	L	355	GLN	0	0.003	0.006	70.149	0.000	0.000	0.000	0.000	0.000	0.000
51	L	356	LEU	0	0.021	-0.004	71.229	0.000	0.000	0.000	0.000	0.000	0.000
52	L	357	GLN	0	-0.004	0.011	71.933	0.000	0.000	0.000	0.000	0.000	0.000
53	L	358	GLN	0	-0.007	-0.027	66.513	0.000	0.000	0.000	0.000	0.000	0.000
54	L	359	GLN	0	-0.022	0.004	72.074	0.000	0.000	0.000	0.000	0.000	0.000
55	L	360	ALA	0	0.060	0.046	74.572	0.000	0.000	0.000	0.000	0.000	0.000
56	L	361	LEU	0	-0.009	-0.011	71.981	0.000	0.000	0.000	0.000	0.000	0.000
57	L	362	SER	0	-0.053	-0.035	73.968	0.000	0.000	0.000	0.000	0.000	0.000
58	L	363	LEU	0	0.050	0.018	75.840	0.000	0.000	0.000	0.000	0.000	0.000
59	L	364	GLN	0	0.055	0.053	78.773	0.000	0.000	0.000	0.000	0.000	0.000
60	L	365	VAL	0	-0.008	-0.004	75.673	0.000	0.000	0.000	0.000	0.000	0.000
61	L	366	HIS	0	-0.105	-0.050	78.901	0.001	0.001	0.000	0.000	0.000	0.000
62	L	367	PHE	0	0.059	0.010	80.650	0.000	0.000	0.000	0.000	0.000	0.000
63	L	368	GLU	-1	-0.915	-0.965	79.774	0.005	0.005	0.000	0.000	0.000	0.000
64	L	369	ARG	1	0.896	0.948	75.609	-0.004	-0.004	0.000	0.000	0.000	0.000
65	L	370	SER	0	0.028	0.014	82.484	0.000	0.000	0.000	0.000	0.000	0.000
66	L	371	GLU	-1	-0.821	-0.926	85.796	0.004	0.004	0.000	0.000	0.000	0.000
67	L	372	ARG	1	0.923	0.951	79.767	-0.006	-0.006	0.000	0.000	0.000	0.000
68	L	373	VAL	0	-0.047	-0.009	84.835	0.000	0.000	0.000	0.000	0.000	0.000
69	L	374	LEU	0	0.009	-0.011	87.295	0.000	0.000	0.000	0.000	0.000	0.000
70	L	375	SER	0	-0.046	-0.013	88.491	0.000	0.000	0.000	0.000	0.000	0.000
71	L	376	GLY	0	0.017	0.011	90.355	0.000	0.000	0.000	0.000	0.000	0.000
72	L	377	LEU	0	-0.041	-0.007	84.552	0.000	0.000	0.000	0.000	0.000	0.000
73	L	378	GLN	0	-0.046	-0.039	81.463	0.000	0.000	0.000	0.000	0.000	0.000
74	L	379	ALA	0	0.005	0.023	85.389	0.000	0.000	0.000	0.000	0.000	0.000
75	L	380	SER	0	0.025	0.014	85.663	0.000	0.000	0.000	0.000	0.000	0.000
76	L	381	SER	0	0.015	-0.013	88.382	0.000	0.000	0.000	0.000	0.000	0.000
77	L	382	LEU	0	0.054	0.026	90.627	0.000	0.000	0.000	0.000	0.000	0.000
78	L	383	PRO	0	0.020	0.007	91.905	0.000	0.000	0.000	0.000	0.000	0.000
79	L	384	GLU	-1	-0.928	-0.959	84.767	0.004	0.004	0.000	0.000	0.000	0.000
80	L	385	ALA	0	0.027	0.010	87.754	0.000	0.000	0.000	0.000	0.000	0.000
81	L	386	LEU	0	-0.009	0.008	89.715	0.000	0.000	0.000	0.000	0.000	0.000
82	L	387	ALA	0	0.021	0.017	86.455	0.000	0.000	0.000	0.000	0.000	0.000
83	L	388	GLY	0	0.003	-0.002	85.112	0.000	0.000	0.000	0.000	0.000	0.000
84	L	389	ALA	0	0.002	0.006	85.890	0.000	0.000	0.000	0.000	0.000	0.000
85	L	390	THR	0	-0.009	-0.007	86.748	0.000	0.000	0.000	0.000	0.000	0.000
86	L	391	GLN	0	-0.006	-0.008	81.643	-0.001	-0.001	0.000	0.000	0.000	0.000
87	L	392	LEU	0	-0.040	-0.014	83.309	0.000	0.000	0.000	0.000	0.000	0.000
88	L	393	LEU	0	-0.004	-0.015	84.665	0.000	0.000	0.000	0.000	0.000	0.000
89	L	394	SER	0	0.043	0.030	82.747	0.000	0.000	0.000	0.000	0.000	0.000
90	L	395	HIS	0	-0.004	0.019	77.457	0.000	0.000	0.000	0.000	0.000	0.000
91	L	396	LEU	0	-0.020	-0.022	81.301	0.000	0.000	0.000	0.000	0.000	0.000
92	L	397	ASP	-1	-0.824	-0.918	83.481	-0.002	-0.002	0.000	0.000	0.000	0.000
93	L	398	ASP	-1	-0.879	-0.932	79.036	-0.003	-0.003	0.000	0.000	0.000	0.000
94	L	399	PHE	0	-0.091	-0.051	77.467	0.000	0.000	0.000	0.000	0.000	0.000
95	L	400	THR	0	0.028	0.005	80.182	0.000	0.000	0.000	0.000	0.000	0.000
96	L	401	ALA	0	0.061	0.039	80.983	0.000	0.000	0.000	0.000	0.000	0.000
97	L	402	THR	0	-0.108	-0.073	75.368	-0.001	-0.001	0.000	0.000	0.000	0.000
98	L	403	LEU	0	-0.044	-0.022	77.846	0.000	0.000	0.000	0.000	0.000	0.000
99	L	404	GLU	-1	-0.896	-0.957	79.839	-0.005	-0.005	0.000	0.000	0.000	0.000
100	L	405	ARG	1	0.896	0.974	73.789	0.005	0.005	0.000	0.000	0.000	0.000
101	L	406	ARG	1	0.801	0.892	69.950	0.005	0.005	0.000	0.000	0.000	0.000
102	L	407	GLY	0	0.013	0.018	76.905	0.000	0.000	0.000	0.000	0.000	0.000
103	L	408	VAL	0	-0.079	-0.033	79.155	0.000	0.000	0.000	0.000	0.000	0.000
104	L	409	PHE	0	0.022	0.008	81.604	0.000	0.000	0.000	0.000	0.000	0.000
105	L	410	PHE	0	-0.009	-0.023	85.352	0.000	0.000	0.000	0.000	0.000	0.000
106	L	411	ASN	0	-0.020	-0.002	87.345	0.000	0.000	0.000	0.000	0.000	0.000
107	L	412	ASP	-1	-0.823	-0.914	89.555	-0.001	-0.001	0.000	0.000	0.000	0.000
108	L	413	ALA	0	0.003	0.010	91.645	0.000	0.000	0.000	0.000	0.000	0.000
109	L	414	LYS	1	0.943	0.975	90.958	0.002	0.002	0.000	0.000	0.000	0.000
110	L	415	ILE	0	0.014	-0.006	94.297	0.000	0.000	0.000	0.000	0.000	0.000
111	L	416	GLU	-1	-0.852	-0.933	93.636	0.000	0.000	0.000	0.000	0.000	0.000
112	L	417	ARG	1	0.825	0.911	89.486	0.001	0.001	0.000	0.000	0.000	0.000
113	L	418	ARG	1	0.791	0.870	93.565	0.001	0.001	0.000	0.000	0.000	0.000
114	L	419	ARG	1	0.921	0.958	96.865	-0.001	-0.001	0.000	0.000	0.000	0.000
115	L	420	TYR	0	0.019	-0.006	90.248	0.000	0.000	0.000	0.000	0.000	0.000
116	L	421	GLU	-1	-0.857	-0.938	93.007	-0.001	-0.001	0.000	0.000	0.000	0.000
117	L	422	GLN	0	-0.056	-0.020	95.737	0.000	0.000	0.000	0.000	0.000	0.000
118	L	423	HIS	1	0.882	0.930	98.016	-0.001	-0.001	0.000	0.000	0.000	0.000
119	L	424	LEU	0	0.001	0.011	92.014	0.000	0.000	0.000	0.000	0.000	0.000
120	L	425	GLU	-1	-0.820	-0.872	96.543	-0.001	-0.001	0.000	0.000	0.000	0.000
121	L	426	GLN	0	-0.061	-0.014	98.095	0.000	0.000	0.000	0.000	0.000	0.000
122	L	427	ILE	0	-0.012	0.004	97.188	0.000	0.000	0.000	0.000	0.000	0.000
123	L	445	ASN	0	0.005	-0.017	100.295	0.000	0.000	0.000	0.000	0.000	0.000
124	L	446	LEU	0	0.060	0.026	93.715	0.000	0.000	0.000	0.000	0.000	0.000
125	L	447	GLU	-1	-0.859	-0.940	95.911	0.004	0.004	0.000	0.000	0.000	0.000
126	L	448	SER	0	-0.086	-0.034	97.746	0.000	0.000	0.000	0.000	0.000	0.000
127	L	449	LEU	0	0.001	0.001	94.259	0.000	0.000	0.000	0.000	0.000	0.000
128	L	450	LEU	0	-0.009	0.002	91.011	0.000	0.000	0.000	0.000	0.000	0.000
129	L	451	ASP	-1	-0.841	-0.923	93.145	0.003	0.003	0.000	0.000	0.000	0.000
130	L	452	ASP	-1	-0.873	-0.941	95.060	0.001	0.001	0.000	0.000	0.000	0.000
131	L	453	VAL	0	-0.029	-0.009	88.795	0.000	0.000	0.000	0.000	0.000	0.000
132	L	454	GLN	0	0.014	0.003	90.198	0.000	0.000	0.000	0.000	0.000	0.000
133	L	455	LEU	0	-0.036	-0.016	91.170	0.000	0.000	0.000	0.000	0.000	0.000
134	L	456	LEU	0	0.021	0.006	88.968	0.000	0.000	0.000	0.000	0.000	0.000
135	L	457	LYS	1	0.864	0.983	84.396	-0.004	-0.004	0.000	0.000	0.000	0.000
136	L	458	ARG	1	0.942	0.964	87.414	-0.002	-0.002	0.000	0.000	0.000	0.000
137	L	459	HIS	0	0.028	0.012	89.178	0.000	0.000	0.000	0.000	0.000	0.000
138	L	460	THR	0	-0.001	-0.024	84.347	0.000	0.000	0.000	0.000	0.000	0.000
139	L	461	LEU	0	-0.048	-0.014	83.976	0.000	0.000	0.000	0.000	0.000	0.000
140	L	462	ILE	0	-0.027	-0.015	85.364	0.000	0.000	0.000	0.000	0.000	0.000
141	L	463	THR	0	0.035	0.021	86.059	0.000	0.000	0.000	0.000	0.000	0.000
142	L	464	LEU	0	0.003	-0.009	80.251	0.000	0.000	0.000	0.000	0.000	0.000
143	L	465	ARG	1	0.935	0.969	82.127	-0.002	-0.002	0.000	0.000	0.000	0.000
144	L	466	LEU	0	0.053	0.032	83.702	0.000	0.000	0.000	0.000	0.000	0.000
145	L	467	ILE	0	-0.035	-0.006	80.468	0.000	0.000	0.000	0.000	0.000	0.000
146	L	468	PHE	0	-0.017	-0.029	76.710	0.000	0.000	0.000	0.000	0.000	0.000
147	L	469	GLU	-1	-0.816	-0.881	79.942	-0.002	-0.002	0.000	0.000	0.000	0.000
148	L	470	ARG	1	0.955	0.984	80.112	0.005	0.005	0.000	0.000	0.000	0.000
149	L	471	LEU	0	-0.069	-0.049	76.942	-0.001	-0.001	0.000	0.000	0.000	0.000
150	L	472	VAL	0	0.003	0.007	76.402	-0.001	-0.001	0.000	0.000	0.000	0.000
151	L	473	ARG	1	0.880	0.931	77.996	0.003	0.003	0.000	0.000	0.000	0.000
152	L	474	VAL	0	-0.018	-0.007	76.247	0.000	0.000	0.000	0.000	0.000	0.000
153	L	475	LEU	0	-0.004	0.014	71.880	0.000	0.000	0.000	0.000	0.000	0.000
154	L	476	VAL	0	0.033	0.000	75.475	0.000	0.000	0.000	0.000	0.000	0.000
155	L	477	ILE	0	0.030	0.024	77.693	0.000	0.000	0.000	0.000	0.000	0.000
156	L	478	SER	0	-0.042	-0.048	73.893	-0.001	-0.001	0.000	0.000	0.000	0.000
157	L	479	ILE	0	-0.084	-0.028	72.953	0.000	0.000	0.000	0.000	0.000	0.000
158	L	480	GLU	-1	-0.940	-0.972	74.975	-0.005	-0.005	0.000	0.000	0.000	0.000
159	L	481	GLN	0	-0.042	-0.004	77.406	0.000	0.000	0.000	0.000	0.000	0.000
160	L	482	SER	0	-0.049	-0.037	72.369	-0.001	-0.001	0.000	0.000	0.000	0.000
161	L	483	GLN	0	-0.006	0.004	72.751	0.000	0.000	0.000	0.000	0.000	0.000
162	L	484	CYS	0	-0.024	-0.006	66.448	0.000	0.000	0.000	0.000	0.000	0.000
163	L	485	ASP	-1	-0.730	-0.882	67.173	-0.008	-0.008	0.000	0.000	0.000	0.000
164	L	486	LEU	0	-0.059	-0.034	61.652	0.001	0.001	0.000	0.000	0.000	0.000
165	L	487	LEU	0	0.008	-0.011	65.229	0.001	0.001	0.000	0.000	0.000	0.000
166	L	488	LEU	0	0.056	0.057	67.458	0.001	0.001	0.000	0.000	0.000	0.000
167	L	489	ARG	1	0.886	0.930	63.533	0.008	0.008	0.000	0.000	0.000	0.000
168	L	490	ALA	0	-0.046	-0.023	64.543	0.001	0.001	0.000	0.000	0.000	0.000
169	L	491	ASN	0	0.028	-0.004	65.852	0.001	0.001	0.000	0.000	0.000	0.000
170	L	492	ILE	0	0.050	0.031	68.916	0.001	0.001	0.000	0.000	0.000	0.000
171	L	493	ASN	0	-0.004	-0.011	64.058	0.002	0.002	0.000	0.000	0.000	0.000
172	L	494	MET	0	-0.069	-0.031	66.246	0.001	0.001	0.000	0.000	0.000	0.000
173	L	495	VAL	0	0.071	0.039	68.198	0.000	0.000	0.000	0.000	0.000	0.000
174	L	496	ALA	0	0.010	0.019	67.208	0.001	0.001	0.000	0.000	0.000	0.000
175	L	497	THR	0	-0.087	-0.046	64.536	0.001	0.001	0.000	0.000	0.000	0.000
176	L	498	LEU	0	-0.076	-0.046	66.905	0.000	0.000	0.000	0.000	0.000	0.000
177	L	499	MET	0	-0.048	-0.011	70.168	0.000	0.000	0.000	0.000	0.000	0.000
178	L	500	ASN	0	-0.020	-0.001	65.098	0.001	0.001	0.000	0.000	0.000	0.000
179	L	501	ILE	0	-0.017	-0.016	66.440	0.001	0.001	0.000	0.000	0.000	0.000
180	L	502	ASP	-1	-0.881	-0.938	70.384	0.003	0.003	0.000	0.000	0.000	0.000
181	L	503	TYR	0	-0.034	-0.028	69.250	0.000	0.000	0.000	0.000	0.000	0.000
182	L	504	ASP	-1	-0.823	-0.915	75.805	0.005	0.005	0.000	0.000	0.000	0.000
183	L	505	GLY	0	-0.098	-0.050	78.506	0.000	0.000	0.000	0.000	0.000	0.000
184	L	506	PHE	0	-0.008	-0.022	79.359	0.000	0.000	0.000	0.000	0.000	0.000
185	L	507	ARG	1	0.860	0.938	74.419	-0.005	-0.005	0.000	0.000	0.000	0.000
186	L	508	SER	0	0.009	0.023	76.029	0.000	0.000	0.000	0.000	0.000	0.000
187	L	509	LEU	0	0.035	-0.007	73.818	0.000	0.000	0.000	0.000	0.000	0.000
188	L	510	SER	0	0.049	0.036	77.686	-0.001	-0.001	0.000	0.000	0.000	0.000
189	L	511	ASP	-1	-0.870	-0.957	78.987	0.000	0.000	0.000	0.000	0.000	0.000
190	L	512	ALA	0	0.008	0.014	79.344	0.000	0.000	0.000	0.000	0.000	0.000
191	L	513	PHE	0	-0.006	-0.023	74.030	-0.001	-0.001	0.000	0.000	0.000	0.000
192	L	514	VAL	0	-0.063	-0.021	79.749	0.000	0.000	0.000	0.000	0.000	0.000
193	L	515	GLN	0	0.030	0.011	82.842	0.000	0.000	0.000	0.000	0.000	0.000
194	L	516	ASN	0	-0.098	-0.054	81.150	-0.001	-0.001	0.000	0.000	0.000	0.000
195	L	517	GLU	-1	-0.878	-0.930	82.601	-0.002	-0.002	0.000	0.000	0.000	0.000
196	L	518	ALA	0	0.013	0.002	77.361	0.000	0.000	0.000	0.000	0.000	0.000
197	L	519	VAL	0	-0.022	-0.006	78.399	0.000	0.000	0.000	0.000	0.000	0.000
198	L	520	ARG	1	0.996	0.995	79.565	0.003	0.003	0.000	0.000	0.000	0.000
199	L	521	THR	0	-0.001	0.012	77.348	0.000	0.000	0.000	0.000	0.000	0.000
200	L	522	LEU	0	-0.024	-0.032	73.405	0.000	0.000	0.000	0.000	0.000	0.000
201	L	523	LEU	0	0.018	-0.005	76.094	0.000	0.000	0.000	0.000	0.000	0.000
202	L	524	VAL	0	0.043	0.027	78.582	0.000	0.000	0.000	0.000	0.000	0.000
203	L	525	VAL	0	-0.058	-0.014	73.129	0.000	0.000	0.000	0.000	0.000	0.000
204	L	526	VAL	0	-0.076	-0.054	73.371	0.000	0.000	0.000	0.000	0.000	0.000
205	L	527	LEU	0	-0.030	-0.003	74.978	0.000	0.000	0.000	0.000	0.000	0.000
206	L	528	ASP	-1	-0.873	-0.929	77.090	-0.004	-0.004	0.000	0.000	0.000	0.000
207	L	529	HIS	0	-0.115	-0.060	69.295	0.000	0.000	0.000	0.000	0.000	0.000
208	L	530	LYS	1	1.050	1.013	71.083	0.008	0.008	0.000	0.000	0.000	0.000
209	L	531	GLN	0	-0.031	-0.004	65.462	0.000	0.000	0.000	0.000	0.000	0.000
210	L	532	SER	0	0.052	-0.007	66.241	0.000	0.000	0.000	0.000	0.000	0.000
211	L	533	SER	0	-0.001	-0.007	63.456	0.000	0.000	0.000	0.000	0.000	0.000
212	L	534	VAL	0	-0.005	-0.004	65.368	0.000	0.000	0.000	0.000	0.000	0.000
213	L	535	ARG	1	0.832	0.916	67.937	0.003	0.003	0.000	0.000	0.000	0.000
214	L	536	ALA	0	0.014	0.010	65.909	0.001	0.001	0.000	0.000	0.000	0.000
215	L	537	LEU	0	-0.076	-0.035	63.659	0.000	0.000	0.000	0.000	0.000	0.000
216	L	538	ALA	0	0.034	0.014	67.475	0.000	0.000	0.000	0.000	0.000	0.000
217	L	539	LEU	0	0.015	0.009	70.103	0.000	0.000	0.000	0.000	0.000	0.000
218	L	540	ARG	1	0.953	0.995	62.293	0.000	0.000	0.000	0.000	0.000	0.000
219	L	541	ALA	0	-0.017	-0.006	69.064	0.000	0.000	0.000	0.000	0.000	0.000
220	L	542	LEU	0	0.030	0.057	71.046	0.000	0.000	0.000	0.000	0.000	0.000
221	L	543	ALA	0	0.020	0.015	70.344	0.000	0.000	0.000	0.000	0.000	0.000
222	L	544	THR	0	-0.140	-0.111	68.882	0.000	0.000	0.000	0.000	0.000	0.000
223	L	545	LEU	0	0.024	-0.006	71.840	0.000	0.000	0.000	0.000	0.000	0.000
224	L	546	CYS	0	-0.099	-0.028	75.119	0.000	0.000	0.000	0.000	0.000	0.000
225	L	547	CYS	0	-0.010	0.006	74.969	0.000	0.000	0.000	0.000	0.000	0.000
226	L	548	ALA	0	0.031	0.014	76.943	0.000	0.000	0.000	0.000	0.000	0.000
227	L	549	PRO	0	0.066	0.014	80.434	0.000	0.000	0.000	0.000	0.000	0.000
228	L	550	GLN	0	-0.032	-0.019	83.396	0.000	0.000	0.000	0.000	0.000	0.000
229	L	551	ALA	0	0.040	0.020	80.024	0.000	0.000	0.000	0.000	0.000	0.000
230	L	552	ILE	0	0.062	0.041	79.469	0.000	0.000	0.000	0.000	0.000	0.000
231	L	553	ASN	0	-0.013	-0.011	82.260	0.000	0.000	0.000	0.000	0.000	0.000
232	L	554	GLN	0	-0.004	0.023	83.712	-0.001	-0.001	0.000	0.000	0.000	0.000
233	L	555	LEU	0	0.014	0.010	78.045	0.000	0.000	0.000	0.000	0.000	0.000
234	L	556	GLY	0	-0.013	-0.017	82.633	0.000	0.000	0.000	0.000	0.000	0.000
235	L	557	SER	0	-0.052	-0.049	85.073	0.000	0.000	0.000	0.000	0.000	0.000
236	L	558	CYS	0	-0.083	-0.036	83.780	0.000	0.000	0.000	0.000	0.000	0.000
237	L	559	GLY	0	0.042	0.036	85.145	0.000	0.000	0.000	0.000	0.000	0.000
238	L	560	GLY	0	0.037	0.004	81.022	0.000	0.000	0.000	0.000	0.000	0.000
239	L	561	ILE	0	-0.022	-0.024	79.935	0.000	0.000	0.000	0.000	0.000	0.000
240	L	562	GLU	-1	-0.951	-0.972	80.503	0.001	0.001	0.000	0.000	0.000	0.000
241	L	563	ILE	0	0.088	0.069	77.479	0.000	0.000	0.000	0.000	0.000	0.000
242	L	564	VAL	0	-0.015	-0.017	74.823	0.000	0.000	0.000	0.000	0.000	0.000
243	L	565	ARG	1	0.880	0.928	76.053	-0.002	-0.002	0.000	0.000	0.000	0.000
244	L	566	ASP	-1	-0.825	-0.905	78.044	0.001	0.001	0.000	0.000	0.000	0.000
245	L	567	ILE	0	-0.136	-0.069	71.886	0.000	0.000	0.000	0.000	0.000	0.000
246	L	568	LEU	0	-0.151	-0.084	71.665	0.000	0.000	0.000	0.000	0.000	0.000
247	L	569	GLN	0	0.026	-0.009	74.121	0.000	0.000	0.000	0.000	0.000	0.000
248	L	570	VAL	0	0.113	0.212	76.399	0.000	0.000	0.000	0.000	0.000	0.000
249	L	571	GLU	-1	-0.720	-0.996	74.748	-0.001	-0.001	0.000	0.000	0.000	0.000
250	L	572	SER	-1	-1.001	-1.048	73.837	0.004	0.004	0.000	0.000	0.000	0.000
251	L	573	ALA	0	-0.180	0.013	74.264	0.000	0.000	0.000	0.000	0.000	0.000
252	L	574	GLY	0	-0.087	-0.067	70.852	0.000	0.000	0.000	0.000	0.000	0.000
253	L	575	GLU	-1	-0.824	-0.922	70.123	-0.004	-0.004	0.000	0.000	0.000	0.000
254	L	576	ARG	1	0.852	0.948	68.927	0.000	0.000	0.000	0.000	0.000	0.000
255	L	577	GLY	0	0.006	-0.040	66.774	0.001	0.001	0.000	0.000	0.000	0.000
256	L	578	ALA	0	-0.023	-0.010	61.887	0.000	0.000	0.000	0.000	0.000	0.000
257	L	579	ILE	0	0.003	-0.006	61.348	0.001	0.001	0.000	0.000	0.000	0.000
258	L	580	GLU	-1	-0.697	-0.820	63.894	0.000	0.000	0.000	0.000	0.000	0.000
259	L	581	ARG	1	0.989	1.001	67.347	-0.003	-0.003	0.000	0.000	0.000	0.000
260	L	582	ARG	1	0.886	0.960	59.761	-0.005	-0.005	0.000	0.000	0.000	0.000
261	L	583	GLU	-1	-0.814	-0.940	64.742	0.004	0.004	0.000	0.000	0.000	0.000
262	L	584	ALA	0	0.037	0.066	68.186	0.000	0.000	0.000	0.000	0.000	0.000
263	L	585	VAL	0	0.006	-0.007	68.533	0.000	0.000	0.000	0.000	0.000	0.000
264	L	586	SER	0	-0.115	-0.059	67.986	0.000	0.000	0.000	0.000	0.000	0.000
265	L	587	LEU	0	0.041	0.017	70.039	0.000	0.000	0.000	0.000	0.000	0.000
266	L	588	LEU	0	0.002	-0.006	73.152	0.000	0.000	0.000	0.000	0.000	0.000
267	L	589	ALA	0	0.001	0.014	71.870	0.000	0.000	0.000	0.000	0.000	0.000
268	L	590	GLN	0	-0.009	-0.013	71.118	0.000	0.000	0.000	0.000	0.000	0.000
269	L	591	ILE	0	-0.012	-0.001	74.279	0.000	0.000	0.000	0.000	0.000	0.000
270	L	592	THR	0	-0.113	-0.068	76.699	0.000	0.000	0.000	0.000	0.000	0.000
271	L	593	ALA	0	0.009	0.015	75.381	0.001	0.001	0.000	0.000	0.000	0.000
272	L	594	ALA	0	-0.019	-0.009	77.280	0.000	0.000	0.000	0.000	0.000	0.000
273	L	595	TRP	0	-0.026	-0.025	80.221	0.000	0.000	0.000	0.000	0.000	0.000
274	L	596	HIS	0	0.018	0.027	74.599	0.000	0.000	0.000	0.000	0.000	0.000
275	L	597	GLY	0	0.031	0.000	78.038	0.000	0.000	0.000	0.000	0.000	0.000
276	L	598	SER	0	-0.014	-0.022	77.132	0.001	0.001	0.000	0.000	0.000	0.000
277	L	599	GLU	-1	-0.838	-0.948	70.120	0.013	0.013	0.000	0.000	0.000	0.000
278	L	600	HIS	0	0.072	-0.047	72.668	0.001	0.001	0.000	0.000	0.000	0.000
279	L	601	ARG	1	0.813	0.877	74.181	-0.012	-0.012	0.000	0.000	0.000	0.000
280	L	602	VAL	0	-0.025	-0.003	69.819	0.000	0.000	0.000	0.000	0.000	0.000
281	L	603	PRO	0	0.048	0.089	69.653	0.000	0.000	0.000	0.000	0.000	0.000
282	L	604	GLY	0	0.063	0.107	70.010	0.000	0.000	0.000	0.000	0.000	0.000
283	L	605	LEU	0	-0.046	-0.025	70.085	0.000	0.000	0.000	0.000	0.000	0.000
284	L	606	ARG	1	0.856	0.936	64.549	-0.015	-0.015	0.000	0.000	0.000	0.000
285	L	607	ASP	-1	-0.939	-0.959	66.256	0.018	0.018	0.000	0.000	0.000	0.000
286	L	608	CYS	0	-0.088	-0.032	67.190	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)