FMO DATABASE

FMODB ID: NN35Q

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	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	-2842500.683828
FMO2-HF: Nuclear repulsion	2752151.09294
FMO2-HF: Total energy	-90349.590888
FMO2-MP2: Total energy	-90610.789004

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.
-1.389	-0.074999999999999	9.307	-4.526	-6.096	-0.01

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 : -0.010 / q_NPA : -0.024

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	0.018	0.004	2.916	-4.882	-2.005	0.615	-1.359	-2.133	0.010
4	A	251	THR	0	0.015	0.006	1.971	-4.924	-7.156	8.686	-2.974	-3.481	-0.020
5	A	252	ILE	0	0.029	0.026	3.694	0.588	1.257	0.006	-0.193	-0.482	0.000
6	A	253	LEU	0	0.011	0.002	5.812	0.502	0.502	0.000	0.000	0.000	0.000
7	A	254	GLN	0	-0.061	-0.038	6.576	-0.176	-0.176	0.000	0.000	0.000	0.000
8	A	255	ALA	0	-0.030	-0.004	7.934	0.149	0.149	0.000	0.000	0.000	0.000
9	A	256	LEU	0	0.031	0.022	9.900	0.157	0.157	0.000	0.000	0.000	0.000
10	A	257	ASN	0	0.050	0.028	11.314	0.146	0.146	0.000	0.000	0.000	0.000
11	A	258	LYS	1	0.877	0.946	12.855	0.543	0.543	0.000	0.000	0.000	0.000
12	A	259	ALA	0	-0.013	-0.014	14.647	0.010	0.010	0.000	0.000	0.000	0.000
13	A	260	ALA	0	0.001	0.015	16.062	0.027	0.027	0.000	0.000	0.000	0.000
14	A	261	LEU	0	-0.024	-0.020	17.976	0.001	0.001	0.000	0.000	0.000	0.000
15	A	262	PRO	0	-0.017	0.019	21.537	0.007	0.007	0.000	0.000	0.000	0.000
16	A	263	VAL	0	0.001	-0.006	23.506	0.014	0.014	0.000	0.000	0.000	0.000
17	A	264	LEU	0	-0.058	-0.026	26.775	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	265	GLU	-1	-0.887	-0.942	29.596	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	266	SER	0	-0.095	-0.062	33.140	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	267	HIS	0	-0.014	-0.025	34.896	0.001	0.001	0.000	0.000	0.000	0.000
21	A	268	HIS	0	0.029	0.081	38.419	0.000	0.000	0.000	0.000	0.000	0.000
22	A	269	ASN	0	0.014	0.006	40.547	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	270	HIS	0	-0.004	-0.030	40.172	0.003	0.003	0.000	0.000	0.000	0.000
24	A	271	GLY	0	-0.023	0.005	45.366	0.001	0.001	0.000	0.000	0.000	0.000
25	A	272	GLN	0	-0.064	-0.034	47.852	0.001	0.001	0.000	0.000	0.000	0.000
26	A	273	PRO	0	0.031	0.010	48.121	0.001	0.001	0.000	0.000	0.000	0.000
27	A	274	PRO	0	0.039	0.037	45.773	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	275	THR	0	-0.004	-0.017	46.996	0.003	0.003	0.000	0.000	0.000	0.000
29	A	276	LYS	1	0.983	0.982	45.542	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	277	VAL	0	0.014	0.000	44.826	0.000	0.000	0.000	0.000	0.000	0.000
31	A	278	HIS	0	-0.046	-0.024	44.810	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	279	LEU	0	0.008	0.009	41.697	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	280	LEU	0	0.035	0.013	40.318	0.000	0.000	0.000	0.000	0.000	0.000
34	A	281	ASN	0	0.036	0.023	40.093	0.000	0.000	0.000	0.000	0.000	0.000
35	A	282	SER	0	-0.024	-0.054	38.458	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	283	LEU	0	-0.009	-0.009	35.487	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	284	VAL	0	0.010	0.015	35.280	0.000	0.000	0.000	0.000	0.000	0.000
38	A	285	LYS	1	0.838	0.912	35.740	0.001	0.001	0.000	0.000	0.000	0.000
39	A	286	LEU	0	-0.034	-0.022	31.731	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	287	ALA	0	0.045	0.025	31.360	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	288	GLU	-1	-0.761	-0.890	30.716	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	289	ARG	1	0.837	0.906	30.615	0.017	0.017	0.000	0.000	0.000	0.000
43	A	290	GLU	-1	-0.893	-0.964	26.980	0.008	0.008	0.000	0.000	0.000	0.000
44	A	291	LEU	0	0.030	0.021	26.087	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	292	VAL	0	-0.006	-0.002	26.196	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	293	HIS	0	-0.003	-0.010	23.237	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	294	LEU	0	0.009	0.015	21.892	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	295	ILE	0	0.016	0.013	21.341	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	296	ASN	0	-0.110	-0.063	21.023	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	297	TRP	0	-0.006	-0.013	15.037	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	298	ALA	0	0.062	0.026	16.810	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	299	LYS	1	0.903	0.953	16.595	0.098	0.098	0.000	0.000	0.000	0.000
53	A	300	ASN	0	-0.029	-0.016	13.677	-0.082	-0.082	0.000	0.000	0.000	0.000
54	A	301	VAL	0	-0.028	-0.005	12.151	-0.121	-0.121	0.000	0.000	0.000	0.000
55	A	302	PRO	0	-0.005	-0.009	7.962	0.021	0.021	0.000	0.000	0.000	0.000
56	A	303	GLY	0	0.068	0.025	10.525	0.166	0.166	0.000	0.000	0.000	0.000
57	A	304	TYR	0	0.013	-0.011	12.801	0.038	0.038	0.000	0.000	0.000	0.000
58	A	305	THR	0	-0.033	-0.023	15.699	0.011	0.011	0.000	0.000	0.000	0.000
59	A	306	ASP	-1	-0.951	-0.963	14.475	-0.142	-0.142	0.000	0.000	0.000	0.000
60	A	307	LEU	0	-0.061	0.000	16.618	0.053	0.053	0.000	0.000	0.000	0.000
61	A	308	SER	0	0.016	0.005	19.478	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	309	LEU	0	0.030	-0.001	23.120	0.003	0.003	0.000	0.000	0.000	0.000
63	A	310	SER	0	0.033	0.008	25.033	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	311	ASP	-1	-0.759	-0.883	22.251	0.149	0.149	0.000	0.000	0.000	0.000
65	A	312	GLN	0	-0.082	-0.033	20.373	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	313	VAL	0	0.027	0.020	22.581	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	314	HIS	0	0.041	0.020	24.915	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	315	LEU	0	-0.010	-0.011	19.315	0.008	0.008	0.000	0.000	0.000	0.000
69	A	316	ILE	0	-0.001	-0.003	21.638	0.005	0.005	0.000	0.000	0.000	0.000
70	A	317	GLU	-1	-0.877	-0.960	24.628	0.057	0.057	0.000	0.000	0.000	0.000
71	A	318	CYS	0	-0.090	-0.033	25.247	0.005	0.005	0.000	0.000	0.000	0.000
72	A	319	CYS	0	-0.009	0.014	22.739	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	320	TRP	0	0.020	0.006	25.042	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	321	MET	0	-0.012	0.015	26.345	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	322	GLU	-1	-0.819	-0.926	24.780	0.180	0.180	0.000	0.000	0.000	0.000
76	A	323	LEU	0	-0.028	-0.013	20.292	0.001	0.001	0.000	0.000	0.000	0.000
77	A	324	LEU	0	-0.011	0.003	23.998	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	325	LEU	0	-0.034	-0.012	26.917	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	326	LEU	0	0.025	0.024	20.168	0.002	0.002	0.000	0.000	0.000	0.000
80	A	327	ASN	0	0.032	0.006	21.930	0.011	0.011	0.000	0.000	0.000	0.000
81	A	328	CYS	0	-0.065	-0.014	24.338	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	329	ALA	0	0.059	0.024	25.900	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	330	PHE	0	0.004	-0.013	20.300	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	331	ARG	1	0.884	0.935	24.556	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	332	SER	0	-0.044	-0.014	26.565	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	333	ILE	0	0.036	0.030	23.987	0.002	0.002	0.000	0.000	0.000	0.000
87	A	334	GLU	-1	-0.921	-0.962	27.943	0.045	0.045	0.000	0.000	0.000	0.000
88	A	335	HIS	0	-0.106	-0.042	30.138	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	336	GLY	0	0.052	0.021	31.679	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	337	GLY	0	0.022	0.025	32.653	0.001	0.001	0.000	0.000	0.000	0.000
91	A	338	LYS	1	0.864	0.937	34.156	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	339	SER	0	-0.024	-0.041	35.368	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	340	LEU	0	-0.014	-0.004	31.567	0.005	0.005	0.000	0.000	0.000	0.000
94	A	341	ALA	0	-0.008	0.000	30.766	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	342	PHE	0	0.008	-0.011	30.575	0.000	0.000	0.000	0.000	0.000	0.000
96	A	343	ALA	0	0.046	0.022	30.933	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	344	PRO	0	0.000	0.003	30.679	0.005	0.005	0.000	0.000	0.000	0.000
98	A	345	ASP	-1	-0.717	-0.832	33.336	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	346	LEU	0	-0.035	-0.008	35.528	0.001	0.001	0.000	0.000	0.000	0.000
100	A	347	VAL	0	0.012	0.004	34.609	0.004	0.004	0.000	0.000	0.000	0.000
101	A	348	LEU	0	-0.017	-0.001	36.443	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	349	ASP	-1	-0.798	-0.906	37.597	0.047	0.047	0.000	0.000	0.000	0.000
103	A	350	ARG	1	0.970	0.970	37.713	-0.080	-0.080	0.000	0.000	0.000	0.000
104	A	351	SER	0	0.000	-0.001	41.686	0.001	0.001	0.000	0.000	0.000	0.000
105	A	352	SER	0	0.012	0.008	41.348	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	353	TRP	0	-0.026	-0.027	36.649	0.002	0.002	0.000	0.000	0.000	0.000
107	A	354	SER	0	0.002	0.004	41.569	0.001	0.001	0.000	0.000	0.000	0.000
108	A	355	THR	0	-0.024	0.016	45.056	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	356	VAL	0	-0.058	-0.046	40.560	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	357	GLU	-1	-0.890	-0.935	43.052	0.045	0.045	0.000	0.000	0.000	0.000
111	A	358	MET	0	-0.032	-0.004	38.387	0.004	0.004	0.000	0.000	0.000	0.000
112	A	359	THR	0	-0.013	-0.008	38.878	0.002	0.002	0.000	0.000	0.000	0.000
113	A	360	GLU	-1	-0.893	-0.952	38.162	0.096	0.096	0.000	0.000	0.000	0.000
114	A	361	ILE	0	0.016	0.010	34.127	0.007	0.007	0.000	0.000	0.000	0.000
115	A	362	PHE	0	0.029	-0.007	34.240	0.006	0.006	0.000	0.000	0.000	0.000
116	A	363	GLU	-1	-0.912	-0.953	35.033	0.086	0.086	0.000	0.000	0.000	0.000
117	A	364	GLN	0	-0.028	-0.009	31.787	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	365	VAL	0	-0.012	-0.012	29.451	0.010	0.010	0.000	0.000	0.000	0.000
119	A	366	ALA	0	-0.011	-0.006	30.420	0.005	0.005	0.000	0.000	0.000	0.000
120	A	367	ALA	0	0.026	0.010	32.144	0.003	0.003	0.000	0.000	0.000	0.000
121	A	368	VAL	0	-0.002	0.000	26.359	0.011	0.011	0.000	0.000	0.000	0.000
122	A	369	SER	0	-0.044	-0.051	27.509	0.009	0.009	0.000	0.000	0.000	0.000
123	A	370	GLU	-1	-0.906	-0.954	28.165	0.122	0.122	0.000	0.000	0.000	0.000
124	A	371	GLN	0	0.001	-0.004	26.579	0.008	0.008	0.000	0.000	0.000	0.000
125	A	372	MET	0	-0.087	0.000	23.454	0.016	0.016	0.000	0.000	0.000	0.000
126	A	373	MET	0	0.020	0.011	24.422	0.006	0.006	0.000	0.000	0.000	0.000
127	A	374	GLN	0	-0.018	-0.010	26.583	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	375	ASN	0	-0.093	-0.038	22.339	0.020	0.020	0.000	0.000	0.000	0.000
129	A	376	HIS	0	-0.087	-0.045	22.101	0.012	0.012	0.000	0.000	0.000	0.000
130	A	377	LEU	0	-0.033	-0.011	18.505	0.016	0.016	0.000	0.000	0.000	0.000
131	A	378	HIS	0	0.060	0.027	14.487	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	379	LYS	1	0.994	0.985	15.884	0.062	0.062	0.000	0.000	0.000	0.000
133	A	380	ASP	-1	-0.851	-0.919	11.526	0.182	0.182	0.000	0.000	0.000	0.000
134	A	381	GLU	-1	-0.726	-0.842	13.006	0.375	0.375	0.000	0.000	0.000	0.000
135	A	382	LEU	0	0.008	0.023	14.939	0.015	0.015	0.000	0.000	0.000	0.000
136	A	383	LEU	0	-0.056	-0.025	12.471	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	384	LEU	0	-0.001	-0.002	9.184	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	385	LEU	0	0.010	0.002	13.132	0.035	0.035	0.000	0.000	0.000	0.000
139	A	386	GLN	0	-0.012	-0.001	16.709	0.002	0.002	0.000	0.000	0.000	0.000
140	A	387	ALA	0	-0.006	0.000	13.250	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	388	MET	0	0.004	0.000	12.838	0.012	0.012	0.000	0.000	0.000	0.000
142	A	389	VAL	0	-0.036	-0.026	15.687	0.012	0.012	0.000	0.000	0.000	0.000
143	A	390	LEU	0	-0.006	-0.017	16.814	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	391	VAL	0	-0.056	-0.032	13.899	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	392	ASN	0	-0.024	-0.010	17.193	0.055	0.055	0.000	0.000	0.000	0.000
146	A	393	ALA	0	-0.040	0.003	19.435	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	394	GLU	-1	-0.775	-0.855	22.149	0.177	0.177	0.000	0.000	0.000	0.000
148	A	395	VAL	0	0.015	0.012	22.490	0.027	0.027	0.000	0.000	0.000	0.000
149	A	396	ARG	1	0.788	0.863	24.195	-0.150	-0.150	0.000	0.000	0.000	0.000
150	A	397	ARG	1	0.883	0.937	23.551	-0.306	-0.306	0.000	0.000	0.000	0.000
151	A	398	LEU	0	0.065	0.048	22.424	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	399	ALA	0	0.015	0.001	23.739	0.022	0.022	0.000	0.000	0.000	0.000
153	A	400	SER	0	-0.031	-0.012	19.401	0.001	0.001	0.000	0.000	0.000	0.000
154	A	401	TYR	0	-0.014	-0.005	18.939	0.046	0.046	0.000	0.000	0.000	0.000
155	A	402	ASN	0	0.015	-0.003	16.813	0.108	0.108	0.000	0.000	0.000	0.000
156	A	403	GLN	0	-0.034	-0.037	14.968	0.096	0.096	0.000	0.000	0.000	0.000
157	A	404	ILE	0	0.075	0.031	14.065	0.063	0.063	0.000	0.000	0.000	0.000
158	A	405	PHE	0	-0.003	0.008	14.062	0.079	0.079	0.000	0.000	0.000	0.000
159	A	406	ASN	0	0.003	-0.012	10.870	0.272	0.272	0.000	0.000	0.000	0.000
160	A	407	MET	0	-0.062	-0.015	10.003	0.256	0.256	0.000	0.000	0.000	0.000
161	A	408	GLN	0	-0.007	0.003	10.505	-0.054	-0.054	0.000	0.000	0.000	0.000
162	A	409	GLN	0	0.032	0.008	9.634	-0.181	-0.181	0.000	0.000	0.000	0.000
163	A	410	SER	0	0.010	0.019	5.578	0.182	0.182	0.000	0.000	0.000	0.000
164	A	411	LEU	0	0.004	-0.008	6.659	-0.070	-0.070	0.000	0.000	0.000	0.000
165	A	412	LEU	0	-0.035	-0.019	9.139	-0.068	-0.068	0.000	0.000	0.000	0.000
166	A	413	ASP	-1	-0.898	-0.939	5.871	4.956	4.956	0.000	0.000	0.000	0.000
167	A	414	ALA	0	-0.004	-0.005	6.110	-0.298	-0.298	0.000	0.000	0.000	0.000
168	A	415	ILE	0	-0.024	-0.014	7.217	-0.159	-0.159	0.000	0.000	0.000	0.000
169	A	416	VAL	0	-0.002	0.003	10.127	-0.182	-0.182	0.000	0.000	0.000	0.000
170	A	417	ASP	-1	-0.853	-0.923	5.515	2.357	2.357	0.000	0.000	0.000	0.000
171	A	418	THR	0	-0.087	-0.068	8.707	-0.208	-0.208	0.000	0.000	0.000	0.000
172	A	419	ALA	0	-0.016	-0.019	10.425	-0.135	-0.135	0.000	0.000	0.000	0.000
173	A	420	GLN	0	0.007	0.022	11.400	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	421	LYS	1	0.847	0.930	10.385	-0.598	-0.598	0.000	0.000	0.000	0.000
175	A	422	TYR	0	-0.059	-0.059	12.535	-0.085	-0.085	0.000	0.000	0.000	0.000
176	A	423	HIS	1	0.763	0.876	15.908	-0.404	-0.404	0.000	0.000	0.000	0.000
177	A	424	PRO	0	0.045	0.032	16.450	0.033	0.033	0.000	0.000	0.000	0.000
178	A	425	ASP	-1	-0.885	-0.948	17.018	0.355	0.355	0.000	0.000	0.000	0.000
179	A	426	ASN	0	-0.035	-0.008	18.804	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	427	VAL	0	0.026	-0.003	18.999	0.033	0.033	0.000	0.000	0.000	0.000
181	A	428	ARG	1	0.929	0.954	20.369	-0.250	-0.250	0.000	0.000	0.000	0.000
182	A	429	HIS	0	-0.042	-0.007	16.948	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	430	VAL	0	0.080	0.032	14.803	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	431	PRO	0	-0.017	-0.007	17.927	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	432	ALA	0	0.027	0.011	20.905	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	433	VAL	0	0.044	0.018	18.736	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	434	LEU	0	0.001	-0.004	16.546	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	435	LEU	0	-0.032	-0.011	20.608	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	436	LEU	0	-0.022	-0.005	23.331	-0.030	-0.030	0.000	0.000	0.000	0.000
190	A	437	LEU	0	0.013	0.002	19.144	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	438	THR	0	-0.054	-0.021	23.701	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	439	HIS	0	0.028	0.011	26.710	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	440	ILE	0	0.013	0.010	24.864	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	441	ARG	1	0.909	0.964	23.365	-0.236	-0.236	0.000	0.000	0.000	0.000
195	A	442	GLN	0	-0.034	-0.001	27.803	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	443	ALA	0	0.037	0.005	30.621	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	444	GLY	0	0.000	0.001	29.416	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	445	GLU	-1	-0.912	-0.954	30.422	0.115	0.115	0.000	0.000	0.000	0.000
199	A	446	ARG	1	0.895	0.948	32.624	-0.119	-0.119	0.000	0.000	0.000	0.000
200	A	447	GLY	0	0.023	0.003	33.849	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	448	ILE	0	0.034	0.014	30.457	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	449	ALA	0	-0.012	-0.008	34.766	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	450	PHE	0	-0.077	-0.041	37.863	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	451	PHE	0	0.053	-0.003	35.194	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	452	GLN	0	0.017	0.016	37.503	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	453	ARG	1	0.947	0.987	40.112	-0.064	-0.064	0.000	0.000	0.000	0.000
207	A	454	LEU	0	0.036	0.015	40.329	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	455	LYS	1	0.860	0.953	39.605	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	456	SER	0	-0.098	-0.053	42.820	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	457	GLU	-1	-0.960	-0.979	45.765	0.039	0.039	0.000	0.000	0.000	0.000
211	A	458	GLY	0	-0.018	-0.009	46.831	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	459	VAL	0	-0.043	-0.012	47.959	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	460	VAL	0	-0.035	-0.014	42.128	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	461	THR	0	0.005	-0.008	43.618	0.000	0.000	0.000	0.000	0.000	0.000
215	A	462	PHE	0	-0.017	-0.005	37.850	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	463	CYS	0	-0.103	-0.025	35.581	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	464	ASP	-1	-0.883	-0.948	37.556	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	465	LEU	0	0.016	-0.006	29.753	0.003	0.003	0.000	0.000	0.000	0.000
219	A	466	LEU	0	0.008	-0.016	33.049	0.005	0.005	0.000	0.000	0.000	0.000
220	A	467	LYS	1	0.895	0.952	34.813	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	468	GLU	-1	-0.926	-0.979	34.654	0.008	0.008	0.000	0.000	0.000	0.000
222	A	469	MET	0	-0.029	-0.003	28.120	0.003	0.003	0.000	0.000	0.000	0.000
223	A	470	LEU	0	-0.059	-0.022	33.032	0.008	0.008	0.000	0.000	0.000	0.000
224	A	471	ASP	-1	-0.898	-0.952	35.866	0.038	0.038	0.000	0.000	0.000	0.000
225	A	472	ALA	0	-0.010	0.011	32.429	0.001	0.001	0.000	0.000	0.000	0.000
226	A	473	GLN	0	-0.086	-0.031	30.944	0.001	0.001	0.000	0.000	0.000	0.000

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