FMO DATABASE

FMODB ID: 5JZ2Z

Calculation Name: 1YJE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YJE

Chain ID: A

ChEMBL ID:

UniProt ID: P22829

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2786978.682093
FMO2-HF: Nuclear repulsion	2698265.537769
FMO2-HF: Total energy	-88713.144324
FMO2-MP2: Total energy	-88971.696339

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:362:ASN)

Summations of interaction energy for fragment #1(A:362:ASN)

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.
-29.608	-29.968	14.46	-6.008	-8.091	0.056

Interaction energy analysis for fragmet #1(A:362:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / 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	364	LEU	0	0.101	0.039	3.060	-0.887	2.086	0.475	-1.601	-1.847	0.006
4	A	365	THR	0	-0.006	0.012	1.856	-15.326	-18.869	13.914	-4.672	-5.699	0.047
5	A	366	SER	0	-0.017	-0.019	3.496	-5.632	-5.422	0.071	0.265	-0.545	0.003
6	A	367	LEU	0	0.004	0.003	5.595	-1.461	-1.461	0.000	0.000	0.000	0.000
7	A	368	ILE	0	-0.008	0.003	5.805	-1.068	-1.068	0.000	0.000	0.000	0.000
8	A	369	ARG	1	0.892	0.953	7.201	-3.636	-3.636	0.000	0.000	0.000	0.000
9	A	370	ALA	0	0.015	0.010	9.454	-0.453	-0.453	0.000	0.000	0.000	0.000
10	A	371	HIS	0	0.000	0.017	11.106	-0.315	-0.315	0.000	0.000	0.000	0.000
11	A	372	LEU	0	-0.001	0.000	11.422	-0.256	-0.256	0.000	0.000	0.000	0.000
12	A	373	ASP	-1	-0.913	-0.948	13.284	1.187	1.187	0.000	0.000	0.000	0.000
13	A	374	SER	0	-0.117	-0.052	15.525	-0.150	-0.150	0.000	0.000	0.000	0.000
14	A	375	GLY	0	-0.009	-0.009	17.320	-0.097	-0.097	0.000	0.000	0.000	0.000
15	A	376	PRO	0	-0.025	0.003	18.986	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	377	ASN	0	0.058	0.015	21.138	0.032	0.032	0.000	0.000	0.000	0.000
17	A	378	THR	0	0.007	-0.004	22.061	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	379	ALA	0	0.017	0.016	24.175	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	380	LYS	1	0.838	0.931	25.825	-0.301	-0.301	0.000	0.000	0.000	0.000
20	A	381	LEU	0	0.037	0.029	25.547	0.023	0.023	0.000	0.000	0.000	0.000
21	A	382	ASP	-1	-0.912	-0.935	28.310	0.235	0.235	0.000	0.000	0.000	0.000
22	A	383	TYR	0	0.015	-0.014	30.587	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	384	SER	0	-0.043	-0.062	34.547	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	385	LYS	1	0.988	0.999	35.107	-0.236	-0.236	0.000	0.000	0.000	0.000
25	A	386	PHE	0	-0.044	-0.006	35.198	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	387	GLN	0	-0.007	-0.022	37.234	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	388	GLU	-1	-0.924	-0.956	38.639	0.132	0.132	0.000	0.000	0.000	0.000
28	A	389	LEU	0	-0.053	-0.016	40.753	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	390	VAL	0	0.042	0.018	42.815	0.000	0.000	0.000	0.000	0.000	0.000
30	A	391	LEU	0	-0.012	-0.014	45.503	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	392	PRO	0	0.019	0.001	44.900	0.005	0.005	0.000	0.000	0.000	0.000
32	A	393	ARG	1	0.976	1.000	42.194	-0.144	-0.144	0.000	0.000	0.000	0.000
33	A	394	PHE	0	0.043	0.033	46.357	0.002	0.002	0.000	0.000	0.000	0.000
34	A	395	GLY	0	-0.007	-0.004	49.224	0.003	0.003	0.000	0.000	0.000	0.000
35	A	396	LYS	1	0.794	0.885	46.714	-0.124	-0.124	0.000	0.000	0.000	0.000
36	A	397	GLU	-1	-0.855	-0.932	43.468	0.135	0.135	0.000	0.000	0.000	0.000
37	A	398	ASP	-1	-0.867	-0.928	46.096	0.133	0.133	0.000	0.000	0.000	0.000
38	A	399	ALA	0	0.082	0.015	44.884	0.006	0.006	0.000	0.000	0.000	0.000
39	A	400	GLY	0	-0.015	0.001	43.399	0.008	0.008	0.000	0.000	0.000	0.000
40	A	401	ASP	-1	-0.834	-0.929	41.287	0.156	0.156	0.000	0.000	0.000	0.000
41	A	402	VAL	0	0.013	0.003	39.748	0.012	0.012	0.000	0.000	0.000	0.000
42	A	403	GLN	0	0.000	0.002	38.042	0.003	0.003	0.000	0.000	0.000	0.000
43	A	404	GLN	0	-0.001	0.014	36.374	0.015	0.015	0.000	0.000	0.000	0.000
44	A	405	PHE	0	-0.040	-0.027	33.638	0.019	0.019	0.000	0.000	0.000	0.000
45	A	406	TYR	0	0.064	0.014	34.067	0.021	0.021	0.000	0.000	0.000	0.000
46	A	407	ASP	-1	-0.843	-0.909	33.695	0.254	0.254	0.000	0.000	0.000	0.000
47	A	408	LEU	0	-0.091	-0.042	30.862	0.025	0.025	0.000	0.000	0.000	0.000
48	A	409	LEU	0	0.003	0.016	29.351	0.034	0.034	0.000	0.000	0.000	0.000
49	A	410	SER	0	0.014	0.003	28.944	0.023	0.023	0.000	0.000	0.000	0.000
50	A	411	GLY	0	-0.004	-0.004	28.760	0.022	0.022	0.000	0.000	0.000	0.000
51	A	412	SER	0	-0.080	-0.096	24.901	0.039	0.039	0.000	0.000	0.000	0.000
52	A	413	LEU	0	0.019	0.024	23.895	0.054	0.054	0.000	0.000	0.000	0.000
53	A	414	ASP	-1	-0.889	-0.934	23.994	0.463	0.463	0.000	0.000	0.000	0.000
54	A	415	VAL	0	-0.070	-0.056	20.426	0.055	0.055	0.000	0.000	0.000	0.000
55	A	416	ILE	0	-0.006	-0.010	19.660	0.087	0.087	0.000	0.000	0.000	0.000
56	A	417	ARG	1	1.038	1.026	19.085	-0.431	-0.431	0.000	0.000	0.000	0.000
57	A	418	LYS	1	0.909	0.964	18.644	-0.530	-0.530	0.000	0.000	0.000	0.000
58	A	419	TRP	0	-0.069	-0.041	13.265	0.053	0.053	0.000	0.000	0.000	0.000
59	A	420	ALA	0	0.032	0.016	14.593	0.171	0.171	0.000	0.000	0.000	0.000
60	A	421	GLU	-1	-0.906	-0.957	14.703	0.931	0.931	0.000	0.000	0.000	0.000
61	A	422	LYS	1	0.847	0.931	11.685	-1.270	-1.270	0.000	0.000	0.000	0.000
62	A	423	ILE	0	0.022	0.020	10.244	0.532	0.532	0.000	0.000	0.000	0.000
63	A	424	PRO	0	-0.069	-0.056	6.359	-0.140	-0.140	0.000	0.000	0.000	0.000
64	A	425	GLY	0	0.081	0.053	8.999	-0.151	-0.151	0.000	0.000	0.000	0.000
65	A	426	PHE	0	-0.015	-0.009	11.866	-0.161	-0.161	0.000	0.000	0.000	0.000
66	A	427	ILE	0	0.026	-0.001	13.922	-0.111	-0.111	0.000	0.000	0.000	0.000
67	A	428	GLU	-1	-0.983	-1.001	11.565	1.160	1.160	0.000	0.000	0.000	0.000
68	A	429	LEU	0	-0.053	-0.001	15.886	-0.099	-0.099	0.000	0.000	0.000	0.000
69	A	430	SER	0	0.027	0.018	18.406	0.005	0.005	0.000	0.000	0.000	0.000
70	A	431	PRO	0	0.045	-0.007	22.212	0.015	0.015	0.000	0.000	0.000	0.000
71	A	432	GLY	0	-0.009	0.007	24.167	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	433	ASP	-1	-0.758	-0.910	21.869	0.376	0.376	0.000	0.000	0.000	0.000
73	A	434	GLN	0	-0.115	-0.034	19.450	0.003	0.003	0.000	0.000	0.000	0.000
74	A	435	ASP	-1	-0.856	-0.938	21.697	0.486	0.486	0.000	0.000	0.000	0.000
75	A	436	LEU	0	0.083	0.057	24.711	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	437	LEU	0	-0.041	0.026	18.645	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	438	LEU	0	-0.031	-0.015	20.706	0.017	0.017	0.000	0.000	0.000	0.000
78	A	439	GLU	-1	-0.915	-0.964	23.135	0.351	0.351	0.000	0.000	0.000	0.000
79	A	440	SER	0	-0.023	-0.078	25.309	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	441	ALA	0	-0.054	-0.007	21.467	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	442	PHE	0	-0.021	-0.001	23.525	0.001	0.001	0.000	0.000	0.000	0.000
82	A	443	LEU	0	0.020	0.012	24.936	0.014	0.014	0.000	0.000	0.000	0.000
83	A	444	GLU	-1	-0.753	-0.884	23.529	0.342	0.342	0.000	0.000	0.000	0.000
84	A	445	LEU	0	-0.020	-0.014	18.667	0.018	0.018	0.000	0.000	0.000	0.000
85	A	446	PHE	0	-0.041	-0.022	22.144	0.014	0.014	0.000	0.000	0.000	0.000
86	A	447	ILE	0	-0.001	0.000	24.912	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	448	LEU	0	0.028	0.022	18.886	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	449	ARG	1	0.869	0.923	17.401	-0.768	-0.768	0.000	0.000	0.000	0.000
89	A	450	LEU	0	-0.039	0.000	21.410	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	451	ALA	0	0.030	0.043	24.562	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	452	TYR	0	-0.064	-0.021	17.023	0.003	0.003	0.000	0.000	0.000	0.000
92	A	453	ARG	1	0.875	0.940	21.034	-0.516	-0.516	0.000	0.000	0.000	0.000
93	A	454	SER	0	-0.019	-0.023	23.101	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	455	LYS	1	0.967	0.973	26.479	-0.228	-0.228	0.000	0.000	0.000	0.000
95	A	456	PRO	0	0.048	0.012	28.640	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	457	GLY	0	-0.052	-0.022	31.637	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	458	GLU	-1	-0.895	-0.954	31.995	0.153	0.153	0.000	0.000	0.000	0.000
98	A	459	GLY	0	-0.030	-0.007	34.034	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	460	LYS	1	0.875	0.953	31.327	-0.171	-0.171	0.000	0.000	0.000	0.000
100	A	461	LEU	0	0.034	0.019	29.987	0.011	0.011	0.000	0.000	0.000	0.000
101	A	462	ILE	0	-0.020	-0.007	25.800	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	463	PHE	0	0.064	0.015	26.288	0.029	0.029	0.000	0.000	0.000	0.000
103	A	464	CYS	0	-0.021	-0.004	22.744	0.014	0.014	0.000	0.000	0.000	0.000
104	A	465	SER	0	0.070	0.040	23.540	0.032	0.032	0.000	0.000	0.000	0.000
105	A	466	GLY	0	0.014	-0.008	25.639	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	467	LEU	0	-0.028	0.005	26.734	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	468	VAL	0	0.011	0.011	29.577	0.010	0.010	0.000	0.000	0.000	0.000
108	A	469	LEU	0	0.005	-0.009	31.667	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	470	HIS	0	0.064	0.040	33.836	0.008	0.008	0.000	0.000	0.000	0.000
110	A	471	ARG	1	1.015	1.002	35.653	-0.134	-0.134	0.000	0.000	0.000	0.000
111	A	472	LEU	0	-0.018	-0.017	36.627	0.001	0.001	0.000	0.000	0.000	0.000
112	A	473	GLN	0	-0.057	-0.032	38.005	0.001	0.001	0.000	0.000	0.000	0.000
113	A	474	CYS	0	-0.053	-0.007	35.034	0.009	0.009	0.000	0.000	0.000	0.000
114	A	475	ALA	0	0.002	0.003	37.534	0.003	0.003	0.000	0.000	0.000	0.000
115	A	476	ARG	1	0.837	0.921	39.931	-0.125	-0.125	0.000	0.000	0.000	0.000
116	A	477	GLY	0	0.054	0.031	39.081	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	478	PHE	0	0.001	-0.002	31.689	0.006	0.006	0.000	0.000	0.000	0.000
118	A	479	GLY	0	0.022	0.012	37.278	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	480	ASP	-1	-0.882	-0.961	38.878	0.129	0.129	0.000	0.000	0.000	0.000
120	A	481	TRP	0	0.023	0.021	30.867	0.003	0.003	0.000	0.000	0.000	0.000
121	A	482	ILE	0	-0.011	-0.011	32.679	0.009	0.009	0.000	0.000	0.000	0.000
122	A	483	ASP	-1	-0.876	-0.940	33.838	0.144	0.144	0.000	0.000	0.000	0.000
123	A	484	ASN	0	-0.018	0.007	34.023	0.000	0.000	0.000	0.000	0.000	0.000
124	A	485	ILE	0	0.034	0.025	28.760	0.004	0.004	0.000	0.000	0.000	0.000
125	A	486	LEU	0	-0.031	-0.007	29.490	0.009	0.009	0.000	0.000	0.000	0.000
126	A	487	ALA	0	-0.040	-0.015	30.747	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	488	PHE	0	0.022	0.002	24.114	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	489	SER	0	-0.058	-0.064	26.154	0.000	0.000	0.000	0.000	0.000	0.000
129	A	490	ARG	1	0.982	0.971	26.429	-0.132	-0.132	0.000	0.000	0.000	0.000
130	A	491	SER	0	-0.049	-0.017	27.828	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	492	LEU	0	-0.021	-0.023	21.376	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	493	HIS	0	-0.038	-0.022	22.906	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	494	SER	0	-0.083	-0.041	24.600	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	495	LEU	0	-0.080	-0.023	21.098	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	496	GLY	0	0.027	0.041	20.871	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	497	VAL	0	0.002	-0.010	16.514	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	498	ASP	-1	-0.832	-0.870	12.465	0.372	0.372	0.000	0.000	0.000	0.000
138	A	499	VAL	0	0.088	0.018	11.184	0.062	0.062	0.000	0.000	0.000	0.000
139	A	500	PRO	0	0.034	-0.010	8.154	0.230	0.230	0.000	0.000	0.000	0.000
140	A	501	ALA	0	0.054	0.038	10.111	0.155	0.155	0.000	0.000	0.000	0.000
141	A	502	PHE	0	0.024	0.004	12.809	0.014	0.014	0.000	0.000	0.000	0.000
142	A	503	ALA	0	-0.046	-0.019	9.957	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	504	CYS	0	-0.052	-0.027	9.328	0.261	0.261	0.000	0.000	0.000	0.000
144	A	505	LEU	0	-0.022	-0.016	11.292	-0.109	-0.109	0.000	0.000	0.000	0.000
145	A	506	SER	0	-0.012	-0.017	14.483	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	507	ALA	0	0.045	0.020	12.156	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	508	LEU	0	-0.014	-0.009	13.872	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	509	VAL	0	-0.048	0.001	16.020	-0.079	-0.079	0.000	0.000	0.000	0.000
149	A	510	LEU	0	-0.036	-0.026	16.029	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	511	ILE	0	-0.074	-0.035	13.662	-0.039	-0.039	0.000	0.000	0.000	0.000
151	A	512	THR	0	-0.015	-0.007	17.524	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	513	ASP	-1	-0.881	-0.942	20.339	0.280	0.280	0.000	0.000	0.000	0.000
153	A	514	ARG	1	0.870	0.939	22.684	-0.396	-0.396	0.000	0.000	0.000	0.000
154	A	515	HIS	0	0.011	-0.017	25.694	0.004	0.004	0.000	0.000	0.000	0.000
155	A	516	GLY	0	0.002	0.019	28.704	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	517	LEU	0	0.020	0.017	22.310	0.016	0.016	0.000	0.000	0.000	0.000
157	A	518	GLN	0	0.017	0.015	24.245	0.004	0.004	0.000	0.000	0.000	0.000
158	A	519	ASP	-1	-0.888	-0.931	21.653	0.269	0.269	0.000	0.000	0.000	0.000
159	A	520	PRO	0	0.021	-0.002	21.091	0.044	0.044	0.000	0.000	0.000	0.000
160	A	521	ARG	1	0.902	0.938	17.898	-0.180	-0.180	0.000	0.000	0.000	0.000
161	A	522	ARG	1	0.861	0.916	17.009	-0.404	-0.404	0.000	0.000	0.000	0.000
162	A	523	VAL	0	0.022	0.021	15.910	0.062	0.062	0.000	0.000	0.000	0.000
163	A	524	GLU	-1	-0.869	-0.926	16.458	0.228	0.228	0.000	0.000	0.000	0.000
164	A	525	GLU	-1	-0.868	-0.918	14.062	0.214	0.214	0.000	0.000	0.000	0.000
165	A	526	LEU	0	-0.070	-0.045	9.955	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	527	GLN	0	0.073	0.022	12.031	0.111	0.111	0.000	0.000	0.000	0.000
167	A	528	ASN	0	-0.024	-0.023	13.704	0.005	0.005	0.000	0.000	0.000	0.000
168	A	529	ARG	1	0.941	0.997	8.442	-0.769	-0.769	0.000	0.000	0.000	0.000
169	A	530	ILE	0	0.016	0.009	9.352	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	531	ALA	0	0.007	0.008	10.546	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	532	SER	0	-0.014	-0.024	10.148	-0.107	-0.107	0.000	0.000	0.000	0.000
172	A	533	CYS	0	-0.008	0.014	6.348	-0.227	-0.227	0.000	0.000	0.000	0.000
173	A	534	LEU	0	0.000	0.022	8.476	-0.235	-0.235	0.000	0.000	0.000	0.000
174	A	535	LYS	1	0.946	0.952	11.163	0.252	0.252	0.000	0.000	0.000	0.000
175	A	536	GLU	-1	-0.973	-0.988	7.692	-1.927	-1.927	0.000	0.000	0.000	0.000
176	A	537	HIS	0	-0.031	-0.030	7.522	-0.282	-0.282	0.000	0.000	0.000	0.000
177	A	538	MET	0	-0.039	-0.025	9.114	0.030	0.030	0.000	0.000	0.000	0.000
178	A	539	ALA	0	-0.101	-0.036	12.295	0.056	0.056	0.000	0.000	0.000	0.000
179	A	540	ALA	0	-0.026	-0.011	9.815	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	541	VAL	0	-0.052	-0.007	11.480	0.071	0.071	0.000	0.000	0.000	0.000
181	A	549	SER	0	0.037	0.008	20.489	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	550	CYS	0	0.012	-0.003	17.810	0.039	0.039	0.000	0.000	0.000	0.000
183	A	551	LEU	0	0.090	0.054	15.518	0.040	0.040	0.000	0.000	0.000	0.000
184	A	552	SER	0	0.008	-0.010	18.067	0.045	0.045	0.000	0.000	0.000	0.000
185	A	553	ARG	1	0.955	0.976	21.389	0.076	0.076	0.000	0.000	0.000	0.000
186	A	554	LEU	0	0.024	0.013	16.502	0.014	0.014	0.000	0.000	0.000	0.000
187	A	555	LEU	0	0.003	-0.012	18.022	0.031	0.031	0.000	0.000	0.000	0.000
188	A	556	GLY	0	-0.018	-0.002	21.544	0.008	0.008	0.000	0.000	0.000	0.000
189	A	557	LYS	1	0.876	0.947	22.880	-0.136	-0.136	0.000	0.000	0.000	0.000
190	A	558	LEU	0	0.033	0.009	20.238	0.009	0.009	0.000	0.000	0.000	0.000
191	A	559	PRO	0	0.001	0.003	24.568	0.007	0.007	0.000	0.000	0.000	0.000
192	A	560	GLU	-1	-0.810	-0.898	27.814	0.147	0.147	0.000	0.000	0.000	0.000
193	A	561	LEU	0	-0.008	0.007	22.906	0.002	0.002	0.000	0.000	0.000	0.000
194	A	562	ARG	1	0.869	0.914	24.780	-0.271	-0.271	0.000	0.000	0.000	0.000
195	A	563	THR	0	-0.012	-0.006	28.922	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	564	LEU	0	-0.005	-0.003	28.316	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	565	CYS	0	-0.035	-0.010	27.828	0.011	0.011	0.000	0.000	0.000	0.000
198	A	566	THR	0	0.027	0.025	30.590	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	567	GLN	0	-0.007	-0.043	33.976	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	568	GLY	0	-0.006	0.004	33.044	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	569	LEU	0	0.028	0.000	32.373	0.000	0.000	0.000	0.000	0.000	0.000
202	A	570	GLN	0	-0.036	-0.008	35.303	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	571	ARG	1	0.841	0.928	37.467	-0.162	-0.162	0.000	0.000	0.000	0.000
204	A	572	ILE	0	0.024	0.010	33.402	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	573	PHE	0	-0.020	0.002	37.776	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	574	CYS	0	-0.020	-0.030	40.462	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	575	LEU	0	-0.056	-0.013	38.610	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	576	LYS	1	0.933	0.977	40.365	-0.166	-0.166	0.000	0.000	0.000	0.000
209	A	577	LEU	0	-0.067	-0.043	42.300	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	578	GLU	-1	-0.879	-0.915	45.156	0.129	0.129	0.000	0.000	0.000	0.000
211	A	579	ASP	-1	-0.959	-0.967	45.054	0.146	0.146	0.000	0.000	0.000	0.000
212	A	580	LEU	0	-0.040	-0.014	45.310	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	581	VAL	0	-0.058	-0.034	41.557	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	582	PRO	0	0.033	0.014	42.220	0.001	0.001	0.000	0.000	0.000	0.000
215	A	583	PRO	0	0.011	0.002	38.507	0.008	0.008	0.000	0.000	0.000	0.000
216	A	584	PRO	0	0.002	0.022	34.181	0.002	0.002	0.000	0.000	0.000	0.000
217	A	585	PRO	0	0.091	0.012	33.403	0.001	0.001	0.000	0.000	0.000	0.000
218	A	586	ILE	0	-0.060	-0.019	28.298	0.001	0.001	0.000	0.000	0.000	0.000
219	A	587	VAL	0	0.016	0.018	32.270	0.001	0.001	0.000	0.000	0.000	0.000
220	A	588	ASP	-1	-0.873	-0.940	34.892	0.202	0.202	0.000	0.000	0.000	0.000
221	A	589	LYS	1	0.881	0.949	30.473	-0.328	-0.328	0.000	0.000	0.000	0.000
222	A	590	ILE	0	0.019	0.005	28.538	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	591	PHE	0	-0.023	-0.019	32.416	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	592	MET	0	-0.046	-0.043	35.825	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	593	ASP	-1	-0.946	-0.952	30.771	0.273	0.273	0.000	0.000	0.000	0.000
226	A	594	THR	0	-0.140	-0.053	33.930	-0.012	-0.012	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:362:ASN)