FMO DATABASE

FMODB ID: JQMJ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2842113.552607
FMO2-HF: Nuclear repulsion	2751762.514584
FMO2-HF: Total energy	-90351.038023
FMO2-MP2: Total energy	-90612.132125

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.
-3.24	0.513	5.174	-3.47	-5.456	-0.006

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 : -0.015 / q_NPA : -0.020

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	0.008	-0.001	2.915	-5.026	-2.214	0.581	-1.354	-2.038	0.010
4	A	251	THR	0	0.009	0.007	2.020	-5.889	-5.573	4.587	-1.947	-2.956	-0.016
5	A	252	ILE	0	0.025	0.018	3.703	0.543	1.168	0.006	-0.169	-0.462	0.000
6	A	253	LEU	0	0.003	0.003	5.820	0.500	0.500	0.000	0.000	0.000	0.000
7	A	254	GLN	0	-0.056	-0.038	6.089	-0.252	-0.252	0.000	0.000	0.000	0.000
8	A	255	ALA	0	-0.021	-0.001	7.945	0.146	0.146	0.000	0.000	0.000	0.000
9	A	256	LEU	0	0.030	0.020	9.913	0.163	0.163	0.000	0.000	0.000	0.000
10	A	257	ASN	0	0.050	0.026	11.326	0.161	0.161	0.000	0.000	0.000	0.000
11	A	258	LYS	1	0.868	0.939	12.863	0.617	0.617	0.000	0.000	0.000	0.000
12	A	259	ALA	0	-0.024	-0.026	14.657	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	260	ALA	0	-0.004	0.015	16.032	0.020	0.020	0.000	0.000	0.000	0.000
14	A	261	LEU	0	-0.033	-0.023	17.989	0.007	0.007	0.000	0.000	0.000	0.000
15	A	262	PRO	0	-0.028	0.012	21.550	0.016	0.016	0.000	0.000	0.000	0.000
16	A	263	VAL	0	0.008	-0.003	23.519	0.011	0.011	0.000	0.000	0.000	0.000
17	A	264	LEU	0	-0.053	-0.023	26.788	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	265	GLU	-1	-0.881	-0.942	29.608	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	266	SER	0	-0.101	-0.094	33.153	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	267	HIS	0	-0.019	-0.015	34.778	0.000	0.000	0.000	0.000	0.000	0.000
21	A	268	HIS	0	0.037	0.061	38.432	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	269	ASN	0	0.014	0.001	40.561	0.002	0.002	0.000	0.000	0.000	0.000
23	A	270	HIS	0	-0.001	-0.022	40.233	0.002	0.002	0.000	0.000	0.000	0.000
24	A	271	GLY	0	-0.018	0.009	45.379	0.002	0.002	0.000	0.000	0.000	0.000
25	A	272	GLN	0	-0.073	-0.034	47.867	0.001	0.001	0.000	0.000	0.000	0.000
26	A	273	PRO	0	0.049	0.015	48.135	0.001	0.001	0.000	0.000	0.000	0.000
27	A	274	PRO	0	0.033	0.033	45.695	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	275	THR	0	-0.010	-0.017	47.010	0.002	0.002	0.000	0.000	0.000	0.000
29	A	276	LYS	1	0.926	0.947	45.683	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	277	VAL	0	0.023	-0.002	44.841	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	278	HIS	0	-0.057	-0.032	44.823	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	279	LEU	0	0.014	0.013	41.660	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	280	LEU	0	0.030	0.012	40.542	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	281	ASN	0	0.023	0.018	40.107	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	282	SER	0	-0.009	-0.023	38.571	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	283	LEU	0	-0.006	-0.007	35.597	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	284	VAL	0	-0.002	0.007	35.293	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	285	LYS	1	0.802	0.889	35.740	0.023	0.023	0.000	0.000	0.000	0.000
39	A	286	LEU	0	-0.046	-0.027	31.508	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	287	ALA	0	0.039	0.023	31.360	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	288	GLU	-1	-0.758	-0.881	30.716	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	289	ARG	1	0.824	0.900	30.663	0.036	0.036	0.000	0.000	0.000	0.000
43	A	290	GLU	-1	-0.785	-0.874	27.097	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	291	LEU	0	0.031	0.018	26.085	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	292	VAL	0	-0.007	-0.003	26.197	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	293	HIS	0	-0.010	-0.009	23.236	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	294	LEU	0	0.012	0.016	21.821	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	295	ILE	0	0.017	0.008	21.342	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	296	ASN	0	-0.104	-0.054	20.934	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	297	TRP	0	-0.011	-0.007	15.314	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	298	ALA	0	0.058	0.026	16.809	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	299	LYS	1	0.919	0.962	16.600	0.194	0.194	0.000	0.000	0.000	0.000
53	A	300	ASN	0	-0.020	0.000	13.703	-0.105	-0.105	0.000	0.000	0.000	0.000
54	A	301	VAL	0	-0.009	0.002	12.150	-0.137	-0.137	0.000	0.000	0.000	0.000
55	A	302	PRO	0	-0.002	-0.004	7.904	0.016	0.016	0.000	0.000	0.000	0.000
56	A	303	GLY	0	0.067	0.027	10.533	0.109	0.109	0.000	0.000	0.000	0.000
57	A	304	TYR	0	0.012	-0.016	12.707	0.080	0.080	0.000	0.000	0.000	0.000
58	A	305	THR	0	-0.029	-0.019	15.699	0.037	0.037	0.000	0.000	0.000	0.000
59	A	306	ASP	-1	-0.954	-0.975	14.086	-0.545	-0.545	0.000	0.000	0.000	0.000
60	A	307	LEU	0	-0.060	-0.007	16.730	0.054	0.054	0.000	0.000	0.000	0.000
61	A	308	SER	0	-0.001	-0.021	19.424	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	309	LEU	0	0.032	-0.002	23.108	0.005	0.005	0.000	0.000	0.000	0.000
63	A	310	SER	0	0.045	0.013	24.979	0.006	0.006	0.000	0.000	0.000	0.000
64	A	311	ASP	-1	-0.772	-0.837	22.422	-0.045	-0.045	0.000	0.000	0.000	0.000
65	A	312	GLN	0	-0.071	-0.027	20.270	0.007	0.007	0.000	0.000	0.000	0.000
66	A	313	VAL	0	-0.010	0.003	22.664	0.004	0.004	0.000	0.000	0.000	0.000
67	A	314	HIS	0	0.035	0.014	25.120	0.003	0.003	0.000	0.000	0.000	0.000
68	A	315	LEU	0	-0.015	-0.015	19.278	0.013	0.013	0.000	0.000	0.000	0.000
69	A	316	ILE	0	0.024	0.013	21.649	0.014	0.014	0.000	0.000	0.000	0.000
70	A	317	GLU	-1	-0.885	-0.964	24.634	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	318	CYS	0	-0.072	-0.026	25.245	0.013	0.013	0.000	0.000	0.000	0.000
72	A	319	CYS	0	-0.036	-0.006	22.685	0.004	0.004	0.000	0.000	0.000	0.000
73	A	320	TRP	0	0.025	0.009	24.896	0.002	0.002	0.000	0.000	0.000	0.000
74	A	321	MET	0	-0.009	0.011	26.335	0.001	0.001	0.000	0.000	0.000	0.000
75	A	322	GLU	-1	-0.781	-0.883	24.544	0.097	0.097	0.000	0.000	0.000	0.000
76	A	323	LEU	0	-0.033	-0.018	20.162	0.007	0.007	0.000	0.000	0.000	0.000
77	A	324	LEU	0	-0.003	0.005	23.954	0.003	0.003	0.000	0.000	0.000	0.000
78	A	325	LEU	0	-0.014	-0.003	26.921	0.005	0.005	0.000	0.000	0.000	0.000
79	A	326	LEU	0	0.021	0.025	20.022	0.010	0.010	0.000	0.000	0.000	0.000
80	A	327	ASN	0	0.032	0.004	21.816	0.017	0.017	0.000	0.000	0.000	0.000
81	A	328	CYS	0	-0.015	0.011	24.353	0.004	0.004	0.000	0.000	0.000	0.000
82	A	329	ALA	0	0.027	0.022	26.004	0.005	0.005	0.000	0.000	0.000	0.000
83	A	330	PHE	0	0.005	-0.008	20.498	0.005	0.005	0.000	0.000	0.000	0.000
84	A	331	ARG	1	0.734	0.821	24.572	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	332	SER	0	-0.036	-0.028	26.580	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	333	ILE	0	0.007	0.027	24.143	0.003	0.003	0.000	0.000	0.000	0.000
87	A	334	GLU	-1	-0.864	-0.930	27.959	0.068	0.068	0.000	0.000	0.000	0.000
88	A	335	HIS	0	-0.104	-0.050	30.153	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	336	GLY	0	0.060	0.015	31.691	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	337	GLY	0	0.021	0.025	32.659	0.000	0.000	0.000	0.000	0.000	0.000
91	A	338	LYS	1	0.790	0.903	34.156	-0.071	-0.071	0.000	0.000	0.000	0.000
92	A	339	SER	0	-0.008	-0.034	35.380	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	340	LEU	0	-0.011	-0.002	31.455	0.006	0.006	0.000	0.000	0.000	0.000
94	A	341	ALA	0	-0.003	0.002	30.780	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	342	PHE	0	0.020	0.002	30.590	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	343	ALA	0	0.056	0.028	30.947	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	344	PRO	0	0.017	0.010	30.717	0.006	0.006	0.000	0.000	0.000	0.000
98	A	345	ASP	-1	-0.731	-0.823	33.350	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	346	LEU	0	-0.032	-0.010	35.547	0.000	0.000	0.000	0.000	0.000	0.000
100	A	347	VAL	0	0.009	0.006	34.475	0.003	0.003	0.000	0.000	0.000	0.000
101	A	348	LEU	0	-0.017	-0.003	36.458	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	349	ASP	-1	-0.749	-0.855	37.612	0.046	0.046	0.000	0.000	0.000	0.000
103	A	350	ARG	1	0.875	0.916	37.500	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	351	SER	0	-0.038	-0.036	41.686	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	352	SER	0	-0.020	-0.025	41.330	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	353	TRP	0	-0.027	-0.025	36.523	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	354	SER	0	0.029	0.018	41.569	0.000	0.000	0.000	0.000	0.000	0.000
108	A	355	THR	0	-0.069	-0.013	45.056	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	356	VAL	0	-0.052	-0.037	40.489	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	357	GLU	-1	-0.843	-0.902	43.022	0.023	0.023	0.000	0.000	0.000	0.000
111	A	358	MET	0	-0.015	0.002	38.322	0.001	0.001	0.000	0.000	0.000	0.000
112	A	359	THR	0	0.017	0.000	38.701	0.002	0.002	0.000	0.000	0.000	0.000
113	A	360	GLU	-1	-0.836	-0.910	37.868	0.069	0.069	0.000	0.000	0.000	0.000
114	A	361	ILE	0	0.015	0.008	33.828	0.006	0.006	0.000	0.000	0.000	0.000
115	A	362	PHE	0	0.025	-0.008	34.205	0.006	0.006	0.000	0.000	0.000	0.000
116	A	363	GLU	-1	-0.810	-0.880	34.919	0.078	0.078	0.000	0.000	0.000	0.000
117	A	364	GLN	0	-0.041	-0.015	31.376	0.000	0.000	0.000	0.000	0.000	0.000
118	A	365	VAL	0	-0.009	-0.014	29.346	0.011	0.011	0.000	0.000	0.000	0.000
119	A	366	ALA	0	-0.011	-0.004	30.301	0.008	0.008	0.000	0.000	0.000	0.000
120	A	367	ALA	0	0.034	0.017	32.101	0.007	0.007	0.000	0.000	0.000	0.000
121	A	368	VAL	0	0.008	0.002	26.061	0.014	0.014	0.000	0.000	0.000	0.000
122	A	369	SER	0	-0.041	-0.037	27.403	0.014	0.014	0.000	0.000	0.000	0.000
123	A	370	GLU	-1	-0.928	-0.963	28.168	0.137	0.137	0.000	0.000	0.000	0.000
124	A	371	GLN	0	0.005	-0.003	26.622	0.018	0.018	0.000	0.000	0.000	0.000
125	A	372	MET	0	-0.043	0.005	23.311	0.025	0.025	0.000	0.000	0.000	0.000
126	A	373	MET	0	0.021	0.016	24.619	0.015	0.015	0.000	0.000	0.000	0.000
127	A	374	GLN	0	-0.023	-0.011	26.750	0.011	0.011	0.000	0.000	0.000	0.000
128	A	375	ASN	0	-0.107	-0.048	22.584	0.033	0.033	0.000	0.000	0.000	0.000
129	A	376	HIS	0	-0.096	-0.055	22.276	0.025	0.025	0.000	0.000	0.000	0.000
130	A	377	LEU	0	-0.034	-0.007	18.503	0.029	0.029	0.000	0.000	0.000	0.000
131	A	378	HIS	0	0.061	0.035	14.786	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	379	LYS	1	0.969	0.966	15.896	0.025	0.025	0.000	0.000	0.000	0.000
133	A	380	ASP	-1	-0.804	-0.899	11.550	0.391	0.391	0.000	0.000	0.000	0.000
134	A	381	GLU	-1	-0.723	-0.849	13.006	0.448	0.448	0.000	0.000	0.000	0.000
135	A	382	LEU	0	0.008	0.026	14.939	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	383	LEU	0	-0.060	-0.029	12.646	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	384	LEU	0	-0.002	-0.007	8.994	-0.073	-0.073	0.000	0.000	0.000	0.000
138	A	385	LEU	0	0.006	0.002	13.040	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	386	GLN	0	0.000	0.004	16.362	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	387	ALA	0	0.001	-0.005	13.088	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	388	MET	0	-0.009	-0.001	12.803	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	389	VAL	0	-0.022	-0.018	15.447	0.007	0.007	0.000	0.000	0.000	0.000
143	A	390	LEU	0	-0.012	-0.017	16.993	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	391	VAL	0	-0.049	-0.031	13.892	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	392	ASN	0	-0.025	-0.007	17.120	0.048	0.048	0.000	0.000	0.000	0.000
146	A	393	ALA	0	-0.034	0.001	19.274	0.008	0.008	0.000	0.000	0.000	0.000
147	A	394	GLU	-1	-0.768	-0.851	22.076	0.064	0.064	0.000	0.000	0.000	0.000
148	A	395	VAL	0	0.021	0.012	22.424	0.011	0.011	0.000	0.000	0.000	0.000
149	A	396	ARG	1	0.803	0.873	24.092	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	397	ARG	1	0.865	0.930	23.158	-0.136	-0.136	0.000	0.000	0.000	0.000
151	A	398	LEU	0	0.063	0.047	22.561	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	399	ALA	0	0.020	0.002	23.886	0.010	0.010	0.000	0.000	0.000	0.000
153	A	400	SER	0	-0.011	-0.033	19.513	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	401	TYR	0	0.015	0.010	19.121	0.006	0.006	0.000	0.000	0.000	0.000
155	A	402	ASN	0	0.026	0.000	17.188	0.071	0.071	0.000	0.000	0.000	0.000
156	A	403	GLN	0	-0.012	-0.003	15.047	0.084	0.084	0.000	0.000	0.000	0.000
157	A	404	ILE	0	0.073	0.028	14.236	0.000	0.000	0.000	0.000	0.000	0.000
158	A	405	PHE	0	-0.015	0.003	14.644	0.051	0.051	0.000	0.000	0.000	0.000
159	A	406	ASN	0	-0.043	-0.041	11.103	0.187	0.187	0.000	0.000	0.000	0.000
160	A	407	MET	0	-0.036	0.001	10.062	0.134	0.134	0.000	0.000	0.000	0.000
161	A	408	GLN	0	-0.011	-0.002	10.436	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	409	GLN	0	0.023	0.007	9.725	-0.068	-0.068	0.000	0.000	0.000	0.000
163	A	410	SER	0	0.033	0.027	5.768	0.191	0.191	0.000	0.000	0.000	0.000
164	A	411	LEU	0	-0.016	-0.017	6.356	0.012	0.012	0.000	0.000	0.000	0.000
165	A	412	LEU	0	-0.025	-0.015	8.871	0.056	0.056	0.000	0.000	0.000	0.000
166	A	413	ASP	-1	-0.910	-0.947	5.573	3.612	3.612	0.000	0.000	0.000	0.000
167	A	414	ALA	0	0.007	0.001	5.662	-0.030	-0.030	0.000	0.000	0.000	0.000
168	A	415	ILE	0	-0.025	-0.009	6.851	0.016	0.016	0.000	0.000	0.000	0.000
169	A	416	VAL	0	-0.001	0.000	9.961	-0.110	-0.110	0.000	0.000	0.000	0.000
170	A	417	ASP	-1	-0.829	-0.882	5.324	3.327	3.327	0.000	0.000	0.000	0.000
171	A	418	THR	0	-0.092	-0.074	8.880	-0.161	-0.161	0.000	0.000	0.000	0.000
172	A	419	ALA	0	-0.018	-0.020	10.585	-0.135	-0.135	0.000	0.000	0.000	0.000
173	A	420	GLN	0	0.006	0.000	11.522	-0.114	-0.114	0.000	0.000	0.000	0.000
174	A	421	LYS	1	0.821	0.929	10.038	-0.938	-0.938	0.000	0.000	0.000	0.000
175	A	422	TYR	0	-0.079	-0.079	12.920	-0.087	-0.087	0.000	0.000	0.000	0.000
176	A	423	HIS	1	0.753	0.874	16.005	-0.535	-0.535	0.000	0.000	0.000	0.000
177	A	424	PRO	0	0.036	0.032	16.527	0.017	0.017	0.000	0.000	0.000	0.000
178	A	425	ASP	-1	-0.879	-0.933	17.098	0.563	0.563	0.000	0.000	0.000	0.000
179	A	426	ASN	0	-0.019	0.000	18.929	-0.053	-0.053	0.000	0.000	0.000	0.000
180	A	427	VAL	0	0.015	-0.010	19.183	0.029	0.029	0.000	0.000	0.000	0.000
181	A	428	ARG	1	0.924	0.955	20.419	-0.304	-0.304	0.000	0.000	0.000	0.000
182	A	429	HIS	0	-0.038	-0.008	17.157	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	430	VAL	0	0.084	0.031	14.613	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	431	PRO	0	-0.015	-0.005	17.800	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	432	ALA	0	0.022	0.011	20.522	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	433	VAL	0	0.047	0.016	18.677	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	434	LEU	0	-0.001	-0.004	16.099	-0.036	-0.036	0.000	0.000	0.000	0.000
188	A	435	LEU	0	-0.029	-0.007	20.144	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	436	LEU	0	-0.005	0.007	23.053	-0.031	-0.031	0.000	0.000	0.000	0.000
190	A	437	LEU	0	0.017	0.002	18.607	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	438	THR	0	-0.050	-0.023	23.322	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	439	HIS	0	0.022	0.013	26.341	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	440	ILE	0	0.005	0.004	24.394	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	441	ARG	1	0.850	0.921	23.434	-0.118	-0.118	0.000	0.000	0.000	0.000
195	A	442	GLN	0	-0.027	-0.004	27.515	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	443	ALA	0	0.033	0.005	30.259	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	444	GLY	0	0.008	0.004	29.181	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	445	GLU	-1	-0.906	-0.950	30.182	0.045	0.045	0.000	0.000	0.000	0.000
199	A	446	ARG	1	0.801	0.892	32.405	-0.086	-0.086	0.000	0.000	0.000	0.000
200	A	447	GLY	0	0.008	-0.002	33.628	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	448	ILE	0	0.022	0.013	30.206	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	449	ALA	0	-0.013	-0.007	34.607	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	450	PHE	0	-0.062	-0.040	37.665	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	451	PHE	0	0.048	-0.004	35.185	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	452	GLN	0	0.044	0.045	37.189	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	453	ARG	1	0.917	0.981	40.000	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	454	LEU	0	0.035	0.011	40.527	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	455	LYS	1	0.748	0.868	39.344	0.010	0.010	0.000	0.000	0.000	0.000
209	A	456	SER	0	-0.068	-0.038	42.827	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	457	GLU	-1	-0.959	-0.983	45.743	0.014	0.014	0.000	0.000	0.000	0.000
211	A	458	GLY	0	-0.016	-0.007	46.822	0.000	0.000	0.000	0.000	0.000	0.000
212	A	459	VAL	0	-0.040	-0.011	47.964	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	460	VAL	0	-0.037	-0.011	42.224	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	461	THR	0	0.016	0.001	43.650	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	462	PHE	0	0.009	0.003	37.889	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	463	CYS	0	-0.077	-0.027	35.823	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	464	ASP	-1	-0.798	-0.894	37.783	-0.044	-0.044	0.000	0.000	0.000	0.000
218	A	465	LEU	0	-0.004	-0.009	29.832	0.001	0.001	0.000	0.000	0.000	0.000
219	A	466	LEU	0	0.020	-0.004	32.976	0.002	0.002	0.000	0.000	0.000	0.000
220	A	467	LYS	1	0.759	0.859	34.817	0.047	0.047	0.000	0.000	0.000	0.000
221	A	468	GLU	-1	-0.832	-0.922	34.676	-0.051	-0.051	0.000	0.000	0.000	0.000
222	A	469	MET	0	-0.043	-0.002	28.106	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	470	LEU	0	-0.058	-0.025	33.040	0.007	0.007	0.000	0.000	0.000	0.000
224	A	471	ASP	-1	-0.818	-0.888	35.845	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	472	ALA	0	0.000	0.019	32.438	0.000	0.000	0.000	0.000	0.000	0.000
226	A	473	GLN	0	-0.103	-0.061	31.040	0.005	0.005	0.000	0.000	0.000	0.000

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