FMO DATABASE

FMODB ID: 3JNYL

Calculation Name: 4N1Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N1Y

Chain ID: A

ChEMBL ID:

UniProt ID: K1QUU5

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	OptAll
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	-2849939.735317
FMO2-HF: Nuclear repulsion	2759588.304925
FMO2-HF: Total energy	-90351.430391
FMO2-MP2: Total energy	-90612.451854

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:248:GLN)

Summations of interaction energy for fragment #1(A:248: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.
0.111	4.14	2.919	-2.57	-4.379	-0.009

Interaction energy analysis for fragmet #1(A:248:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.006

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	250	VAL	0	-0.013	0.001	3.319	-3.349	-0.976	0.081	-1.090	-1.364	0.005
4	A	251	THR	0	0.006	-0.010	2.331	-3.621	-2.537	2.838	-1.342	-2.580	-0.014
5	A	252	ILE	0	-0.001	0.013	4.036	0.433	0.929	0.001	-0.137	-0.361	0.000
6	A	253	LEU	0	0.015	0.013	6.308	0.482	0.482	0.000	0.000	0.000	0.000
7	A	254	GLN	0	-0.047	-0.037	6.057	-0.184	-0.184	0.000	0.000	0.000	0.000
8	A	255	ALA	0	-0.024	-0.006	8.181	0.162	0.162	0.000	0.000	0.000	0.000
9	A	256	LEU	0	0.038	0.015	10.133	0.181	0.181	0.000	0.000	0.000	0.000
10	A	257	ASN	0	0.052	0.028	11.676	0.186	0.186	0.000	0.000	0.000	0.000
11	A	258	LYS	1	0.868	0.941	13.214	0.708	0.708	0.000	0.000	0.000	0.000
12	A	259	ALA	0	-0.007	-0.013	15.022	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	260	ALA	0	-0.011	0.008	16.372	0.024	0.024	0.000	0.000	0.000	0.000
14	A	261	LEU	0	-0.034	-0.014	18.359	0.015	0.015	0.000	0.000	0.000	0.000
15	A	262	PRO	0	-0.020	0.008	22.100	0.021	0.021	0.000	0.000	0.000	0.000
16	A	263	VAL	0	0.016	-0.010	24.047	0.007	0.007	0.000	0.000	0.000	0.000
17	A	264	LEU	0	-0.064	-0.022	27.292	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	265	GLU	-1	-0.856	-0.913	29.655	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	266	SER	0	-0.099	-0.088	33.253	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	267	HIS	0	-0.049	-0.036	35.232	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	268	HIS	0	0.036	0.056	38.668	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	269	ASN	0	0.026	0.003	40.982	0.004	0.004	0.000	0.000	0.000	0.000
23	A	270	HIS	0	0.004	-0.016	40.462	0.003	0.003	0.000	0.000	0.000	0.000
24	A	271	GLY	0	-0.025	0.014	45.576	0.003	0.003	0.000	0.000	0.000	0.000
25	A	272	GLN	0	-0.071	-0.045	48.300	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	273	PRO	0	0.048	0.017	48.542	0.001	0.001	0.000	0.000	0.000	0.000
27	A	274	PRO	0	0.024	0.030	45.895	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	275	THR	0	-0.006	-0.020	47.275	0.002	0.002	0.000	0.000	0.000	0.000
29	A	276	LYS	1	0.921	0.955	45.689	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	277	VAL	0	0.029	0.006	45.225	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	278	HIS	0	-0.052	-0.020	45.289	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	279	LEU	0	0.027	0.008	41.824	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	280	LEU	0	0.025	0.013	40.735	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	281	ASN	0	0.005	-0.004	40.513	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	282	SER	0	-0.003	-0.019	39.392	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	283	LEU	0	-0.009	-0.005	36.156	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	284	VAL	0	-0.019	0.003	35.683	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	285	LYS	1	0.796	0.875	35.778	0.045	0.045	0.000	0.000	0.000	0.000
39	A	286	LEU	0	-0.022	-0.010	31.481	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	287	ALA	0	0.044	0.030	31.559	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	288	GLU	-1	-0.737	-0.872	30.947	-0.073	-0.073	0.000	0.000	0.000	0.000
42	A	289	ARG	1	0.810	0.905	31.165	0.055	0.055	0.000	0.000	0.000	0.000
43	A	290	GLU	-1	-0.784	-0.875	27.121	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	291	LEU	0	0.024	0.020	26.420	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	292	VAL	0	-0.002	-0.002	26.626	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	293	HIS	0	-0.019	-0.013	23.701	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	294	LEU	0	-0.010	-0.005	22.185	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	295	ILE	0	0.020	0.011	21.769	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	296	ASN	0	-0.092	-0.041	20.841	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	297	TRP	0	0.005	-0.012	15.700	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	298	ALA	0	0.063	0.032	17.066	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	299	LYS	1	0.892	0.947	16.903	0.269	0.269	0.000	0.000	0.000	0.000
53	A	300	ASN	0	-0.037	-0.011	14.200	-0.103	-0.103	0.000	0.000	0.000	0.000
54	A	301	VAL	0	0.032	0.024	12.419	-0.148	-0.148	0.000	0.000	0.000	0.000
55	A	302	PRO	0	-0.035	-0.014	8.185	0.019	0.019	0.000	0.000	0.000	0.000
56	A	303	GLY	0	0.055	0.024	10.873	0.072	0.072	0.000	0.000	0.000	0.000
57	A	304	TYR	0	-0.002	-0.040	12.950	0.108	0.108	0.000	0.000	0.000	0.000
58	A	305	THR	0	-0.057	-0.047	15.547	0.054	0.054	0.000	0.000	0.000	0.000
59	A	306	ASP	-1	-0.904	-0.940	14.854	-0.764	-0.764	0.000	0.000	0.000	0.000
60	A	307	LEU	0	-0.041	0.002	16.501	0.054	0.054	0.000	0.000	0.000	0.000
61	A	308	SER	0	-0.016	-0.032	19.410	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	309	LEU	0	0.036	-0.003	23.197	0.008	0.008	0.000	0.000	0.000	0.000
63	A	310	SER	0	0.034	0.019	25.118	0.013	0.013	0.000	0.000	0.000	0.000
64	A	311	ASP	-1	-0.765	-0.835	22.324	-0.164	-0.164	0.000	0.000	0.000	0.000
65	A	312	GLN	0	-0.054	-0.028	20.437	0.021	0.021	0.000	0.000	0.000	0.000
66	A	313	VAL	0	-0.008	0.019	22.614	0.006	0.006	0.000	0.000	0.000	0.000
67	A	314	HIS	0	0.036	0.014	25.619	0.005	0.005	0.000	0.000	0.000	0.000
68	A	315	LEU	0	-0.030	-0.018	19.448	0.017	0.017	0.000	0.000	0.000	0.000
69	A	316	ILE	0	0.029	0.015	22.242	0.017	0.017	0.000	0.000	0.000	0.000
70	A	317	GLU	-1	-0.891	-0.978	24.628	-0.087	-0.087	0.000	0.000	0.000	0.000
71	A	318	CYS	0	-0.063	-0.019	25.379	0.017	0.017	0.000	0.000	0.000	0.000
72	A	319	CYS	0	-0.059	-0.019	22.756	0.008	0.008	0.000	0.000	0.000	0.000
73	A	320	TRP	0	0.007	-0.007	25.028	0.006	0.006	0.000	0.000	0.000	0.000
74	A	321	MET	0	-0.007	0.012	26.565	0.002	0.002	0.000	0.000	0.000	0.000
75	A	322	GLU	-1	-0.787	-0.877	24.278	0.042	0.042	0.000	0.000	0.000	0.000
76	A	323	LEU	0	-0.026	-0.011	20.127	0.010	0.010	0.000	0.000	0.000	0.000
77	A	324	LEU	0	-0.003	0.004	23.819	0.005	0.005	0.000	0.000	0.000	0.000
78	A	325	LEU	0	-0.002	-0.003	27.112	0.009	0.009	0.000	0.000	0.000	0.000
79	A	326	LEU	0	0.023	0.014	19.948	0.014	0.014	0.000	0.000	0.000	0.000
80	A	327	ASN	0	0.017	0.000	22.128	0.022	0.022	0.000	0.000	0.000	0.000
81	A	328	CYS	0	0.005	0.018	24.577	0.007	0.007	0.000	0.000	0.000	0.000
82	A	329	ALA	0	0.017	0.025	25.991	0.008	0.008	0.000	0.000	0.000	0.000
83	A	330	PHE	0	-0.011	-0.006	20.874	0.007	0.007	0.000	0.000	0.000	0.000
84	A	331	ARG	1	0.752	0.834	25.014	0.029	0.029	0.000	0.000	0.000	0.000
85	A	332	SER	0	-0.033	-0.027	27.055	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	333	ILE	0	-0.001	0.021	24.216	0.005	0.005	0.000	0.000	0.000	0.000
87	A	334	GLU	-1	-0.884	-0.941	28.086	0.070	0.070	0.000	0.000	0.000	0.000
88	A	335	HIS	0	-0.071	-0.040	30.362	0.001	0.001	0.000	0.000	0.000	0.000
89	A	336	GLY	0	0.050	0.013	31.822	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	337	GLY	0	0.017	0.026	32.530	0.000	0.000	0.000	0.000	0.000	0.000
91	A	338	LYS	1	0.801	0.910	34.086	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	339	SER	0	-0.016	-0.029	35.762	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	340	LEU	0	-0.002	-0.001	31.462	0.007	0.007	0.000	0.000	0.000	0.000
94	A	341	ALA	0	0.006	0.006	30.988	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	342	PHE	0	0.027	0.005	30.965	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	343	ALA	0	0.045	0.027	31.192	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	344	PRO	0	0.006	-0.001	30.810	0.007	0.007	0.000	0.000	0.000	0.000
98	A	345	ASP	-1	-0.724	-0.822	33.430	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	346	LEU	0	-0.045	-0.021	35.709	0.001	0.001	0.000	0.000	0.000	0.000
100	A	347	VAL	0	0.023	0.014	34.568	0.002	0.002	0.000	0.000	0.000	0.000
101	A	348	LEU	0	-0.025	-0.005	36.691	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	349	ASP	-1	-0.744	-0.847	37.953	0.040	0.040	0.000	0.000	0.000	0.000
103	A	350	ARG	1	0.858	0.906	37.235	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	351	SER	0	-0.024	-0.029	41.800	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	352	SER	0	-0.015	-0.029	41.571	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	353	TRP	0	-0.023	-0.027	36.372	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	354	SER	0	0.011	0.010	41.297	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	355	THR	0	-0.085	-0.036	44.612	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	356	VAL	0	-0.057	-0.034	40.420	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	357	GLU	-1	-0.852	-0.916	42.661	0.006	0.006	0.000	0.000	0.000	0.000
111	A	358	MET	0	0.006	0.016	38.076	0.000	0.000	0.000	0.000	0.000	0.000
112	A	359	THR	0	0.013	-0.003	38.337	0.002	0.002	0.000	0.000	0.000	0.000
113	A	360	GLU	-1	-0.831	-0.891	37.925	0.051	0.051	0.000	0.000	0.000	0.000
114	A	361	ILE	0	-0.001	0.010	33.428	0.006	0.006	0.000	0.000	0.000	0.000
115	A	362	PHE	0	0.013	-0.013	33.824	0.005	0.005	0.000	0.000	0.000	0.000
116	A	363	GLU	-1	-0.794	-0.886	34.560	0.071	0.071	0.000	0.000	0.000	0.000
117	A	364	GLN	0	-0.033	-0.009	31.140	0.000	0.000	0.000	0.000	0.000	0.000
118	A	365	VAL	0	0.005	-0.004	29.152	0.011	0.011	0.000	0.000	0.000	0.000
119	A	366	ALA	0	-0.005	0.006	29.862	0.008	0.008	0.000	0.000	0.000	0.000
120	A	367	ALA	0	0.027	0.014	31.499	0.010	0.010	0.000	0.000	0.000	0.000
121	A	368	VAL	0	0.024	0.003	25.509	0.017	0.017	0.000	0.000	0.000	0.000
122	A	369	SER	0	-0.049	-0.040	26.809	0.017	0.017	0.000	0.000	0.000	0.000
123	A	370	GLU	-1	-0.872	-0.935	27.656	0.144	0.144	0.000	0.000	0.000	0.000
124	A	371	GLN	0	-0.036	-0.022	26.722	0.027	0.027	0.000	0.000	0.000	0.000
125	A	372	MET	0	-0.038	-0.003	22.805	0.030	0.030	0.000	0.000	0.000	0.000
126	A	373	MET	0	0.016	0.021	24.180	0.017	0.017	0.000	0.000	0.000	0.000
127	A	374	GLN	0	-0.045	-0.022	26.526	0.018	0.018	0.000	0.000	0.000	0.000
128	A	375	ASN	0	-0.089	-0.049	22.050	0.043	0.043	0.000	0.000	0.000	0.000
129	A	376	HIS	0	-0.093	-0.054	22.037	0.030	0.030	0.000	0.000	0.000	0.000
130	A	377	LEU	0	-0.038	-0.008	18.092	0.030	0.030	0.000	0.000	0.000	0.000
131	A	378	HIS	0	0.064	0.039	15.027	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	379	LYS	1	0.956	0.960	16.305	0.058	0.058	0.000	0.000	0.000	0.000
133	A	380	ASP	-1	-0.793	-0.900	11.877	0.376	0.376	0.000	0.000	0.000	0.000
134	A	381	GLU	-1	-0.726	-0.850	13.060	0.447	0.447	0.000	0.000	0.000	0.000
135	A	382	LEU	0	0.010	0.020	14.832	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	383	LEU	0	-0.052	-0.019	12.913	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	384	LEU	0	0.011	0.002	8.852	-0.095	-0.095	0.000	0.000	0.000	0.000
138	A	385	LEU	0	-0.005	0.005	12.940	0.000	0.000	0.000	0.000	0.000	0.000
139	A	386	GLN	0	-0.002	0.001	16.393	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	387	ALA	0	-0.001	-0.005	12.919	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	388	MET	0	-0.024	-0.010	12.776	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	389	VAL	0	-0.020	-0.017	15.476	0.004	0.004	0.000	0.000	0.000	0.000
143	A	390	LEU	0	-0.002	-0.005	16.983	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	391	VAL	0	-0.043	-0.029	14.151	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	392	ASN	0	-0.033	-0.010	17.339	0.045	0.045	0.000	0.000	0.000	0.000
146	A	393	ALA	0	0.020	0.028	19.587	0.020	0.020	0.000	0.000	0.000	0.000
147	A	394	GLU	-1	-0.745	-0.829	22.227	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	395	VAL	0	-0.003	-0.009	22.314	0.009	0.009	0.000	0.000	0.000	0.000
149	A	396	ARG	1	0.813	0.885	24.238	0.025	0.025	0.000	0.000	0.000	0.000
150	A	397	ARG	1	0.850	0.915	23.134	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	398	LEU	0	0.054	0.041	22.696	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	399	ALA	0	-0.007	0.001	23.911	0.005	0.005	0.000	0.000	0.000	0.000
153	A	400	SER	0	-0.005	-0.032	19.370	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	401	TYR	0	0.040	0.023	18.926	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	402	ASN	0	0.017	0.001	17.029	0.054	0.054	0.000	0.000	0.000	0.000
156	A	403	GLN	0	-0.014	-0.002	14.733	0.064	0.064	0.000	0.000	0.000	0.000
157	A	404	ILE	0	0.063	0.031	14.128	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	405	PHE	0	-0.009	0.004	14.803	0.034	0.034	0.000	0.000	0.000	0.000
159	A	406	ASN	0	-0.033	-0.035	11.058	0.083	0.083	0.000	0.000	0.000	0.000
160	A	407	MET	0	-0.029	0.013	10.035	0.048	0.048	0.000	0.000	0.000	0.000
161	A	408	GLN	0	-0.015	-0.008	10.561	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	409	GLN	0	0.011	0.002	9.851	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	410	SER	0	0.030	0.005	5.899	0.171	0.171	0.000	0.000	0.000	0.000
164	A	411	LEU	0	-0.012	-0.012	6.209	-0.063	-0.063	0.000	0.000	0.000	0.000
165	A	412	LEU	0	-0.016	-0.012	8.907	0.104	0.104	0.000	0.000	0.000	0.000
166	A	413	ASP	-1	-0.909	-0.953	5.742	2.689	2.689	0.000	0.000	0.000	0.000
167	A	414	ALA	0	0.010	0.001	5.515	0.188	0.188	0.000	0.000	0.000	0.000
168	A	415	ILE	0	-0.020	-0.004	6.631	0.006	0.006	0.000	0.000	0.000	0.000
169	A	416	VAL	0	-0.009	0.001	9.558	-0.095	-0.095	0.000	0.000	0.000	0.000
170	A	417	ASP	-1	-0.828	-0.879	5.038	4.028	4.104	-0.001	-0.001	-0.074	0.000
171	A	418	THR	0	-0.073	-0.063	8.706	-0.201	-0.201	0.000	0.000	0.000	0.000
172	A	419	ALA	0	-0.019	-0.008	10.774	-0.140	-0.140	0.000	0.000	0.000	0.000
173	A	420	GLN	0	0.015	-0.007	11.595	-0.146	-0.146	0.000	0.000	0.000	0.000
174	A	421	LYS	1	0.804	0.905	9.983	-0.964	-0.964	0.000	0.000	0.000	0.000
175	A	422	TYR	0	-0.079	-0.067	12.793	-0.078	-0.078	0.000	0.000	0.000	0.000
176	A	423	HIS	1	0.758	0.873	16.109	-0.590	-0.590	0.000	0.000	0.000	0.000
177	A	424	PRO	0	0.042	0.036	16.362	0.015	0.015	0.000	0.000	0.000	0.000
178	A	425	ASP	-1	-0.869	-0.932	17.060	0.702	0.702	0.000	0.000	0.000	0.000
179	A	426	ASN	0	-0.016	0.002	18.977	-0.064	-0.064	0.000	0.000	0.000	0.000
180	A	427	VAL	0	-0.001	-0.017	18.878	0.010	0.010	0.000	0.000	0.000	0.000
181	A	428	ARG	1	0.922	0.960	20.052	-0.353	-0.353	0.000	0.000	0.000	0.000
182	A	429	HIS	0	-0.031	-0.007	16.832	-0.038	-0.038	0.000	0.000	0.000	0.000
183	A	430	VAL	0	0.058	0.025	14.314	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	431	PRO	0	-0.009	-0.014	17.450	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	432	ALA	0	-0.004	0.003	20.513	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	433	VAL	0	0.039	0.014	18.229	-0.042	-0.042	0.000	0.000	0.000	0.000
187	A	434	LEU	0	-0.001	-0.004	15.753	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	435	LEU	0	-0.012	-0.001	19.812	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	436	LEU	0	-0.013	0.010	22.987	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	437	LEU	0	0.039	0.012	18.542	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	438	THR	0	-0.062	-0.034	23.236	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	439	HIS	0	0.021	0.017	26.319	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	440	ILE	0	0.002	0.009	24.163	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	441	ARG	1	0.810	0.880	23.364	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	442	GLN	0	-0.019	-0.001	27.474	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	443	ALA	0	0.020	0.003	30.043	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	444	GLY	0	0.011	-0.001	29.195	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	445	GLU	-1	-0.895	-0.942	30.184	0.003	0.003	0.000	0.000	0.000	0.000
199	A	446	ARG	1	0.773	0.867	32.609	-0.063	-0.063	0.000	0.000	0.000	0.000
200	A	447	GLY	0	0.017	0.002	33.724	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	448	ILE	0	0.040	0.018	30.131	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	449	ALA	0	-0.013	-0.001	34.575	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	450	PHE	0	-0.017	-0.017	37.747	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	451	PHE	0	0.028	-0.014	35.356	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	452	GLN	0	0.036	0.024	37.112	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	453	ARG	1	0.842	0.937	39.791	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	454	LEU	0	0.023	0.021	40.339	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	455	LYS	1	0.755	0.872	39.347	0.042	0.042	0.000	0.000	0.000	0.000
209	A	456	SER	0	-0.099	-0.053	43.143	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	457	GLU	-1	-0.878	-0.944	45.719	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	458	GLY	0	-0.013	0.007	46.702	0.001	0.001	0.000	0.000	0.000	0.000
212	A	459	VAL	0	-0.049	-0.033	48.080	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	460	VAL	0	-0.043	-0.015	42.333	0.000	0.000	0.000	0.000	0.000	0.000
214	A	461	THR	0	-0.007	0.002	43.686	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	462	PHE	0	0.034	0.011	38.053	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	463	CYS	0	-0.081	-0.039	36.204	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	464	ASP	-1	-0.818	-0.905	38.007	-0.075	-0.075	0.000	0.000	0.000	0.000
218	A	465	LEU	0	0.048	0.026	30.196	0.000	0.000	0.000	0.000	0.000	0.000
219	A	466	LEU	0	0.020	0.002	33.083	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	467	LYS	1	0.744	0.848	34.885	0.081	0.081	0.000	0.000	0.000	0.000
221	A	468	GLU	-1	-0.829	-0.918	34.990	-0.090	-0.090	0.000	0.000	0.000	0.000
222	A	469	MET	0	-0.032	-0.011	28.319	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	470	LEU	0	-0.051	-0.016	33.093	0.007	0.007	0.000	0.000	0.000	0.000
224	A	471	ASP	-1	-0.793	-0.886	35.737	-0.043	-0.043	0.000	0.000	0.000	0.000
225	A	472	ALA	0	-0.038	0.004	32.559	0.002	0.002	0.000	0.000	0.000	0.000
226	A	473	GLN	0	-0.092	-0.046	32.095	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:248:GLN)