FMO DATABASE

FMODB ID: G5QY1

Calculation Name: 3IBX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IBX

Chain ID: A

ChEMBL ID:

UniProt ID: A8KRL3

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	221
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2841211.662585
FMO2-HF: Nuclear repulsion	2751194.262182
FMO2-HF: Total energy	-90017.400403
FMO2-MP2: Total energy	-90278.151842

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:-3:ASP)

Summations of interaction energy for fragment #1(A:-3:ASP)

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.
80.367	75.648	1.678	6.708	-3.666	-0.005

Interaction energy analysis for fragmet #1(A:-3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.912 / q_NPA : -0.937

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	-1	PHE	0	-0.065	-0.033	2.606	4.314	-2.162	0.049	7.941	-1.514	-0.007
4	A	0	THR	0	0.012	-0.001	2.265	-10.268	-8.942	1.632	-1.213	-1.744	0.002
5	A	1	MET	0	-0.027	-0.002	4.743	0.456	0.523	-0.001	-0.003	-0.063	0.000
6	A	2	GLN	0	0.000	-0.003	4.466	0.434	0.663	-0.001	-0.013	-0.215	0.000
7	A	3	VAL	0	0.055	0.009	6.670	-5.456	-5.456	0.000	0.000	0.000	0.000
8	A	4	SER	0	-0.044	-0.047	8.554	-3.833	-3.833	0.000	0.000	0.000	0.000
9	A	5	GLN	0	0.014	0.004	8.764	-4.872	-4.872	0.000	0.000	0.000	0.000
10	A	6	TYR	0	-0.039	-0.035	11.059	-2.625	-2.625	0.000	0.000	0.000	0.000
11	A	7	LEU	0	-0.030	-0.011	13.043	-2.019	-2.019	0.000	0.000	0.000	0.000
12	A	8	TYR	0	0.001	0.005	14.207	-1.247	-1.247	0.000	0.000	0.000	0.000
13	A	9	GLN	0	0.004	-0.003	14.658	-2.404	-2.404	0.000	0.000	0.000	0.000
14	A	10	ASN	0	-0.093	-0.060	16.664	-1.902	-1.902	0.000	0.000	0.000	0.000
15	A	11	ALA	0	0.038	0.028	19.281	-0.819	-0.819	0.000	0.000	0.000	0.000
16	A	12	GLN	0	-0.043	-0.025	18.898	-1.013	-1.013	0.000	0.000	0.000	0.000
17	A	13	SER	0	-0.041	-0.006	21.851	-0.497	-0.497	0.000	0.000	0.000	0.000
18	A	14	ILE	0	0.068	0.043	24.123	-0.300	-0.300	0.000	0.000	0.000	0.000
19	A	15	TRP	0	0.022	-0.004	18.173	-0.132	-0.132	0.000	0.000	0.000	0.000
20	A	16	GLY	0	0.020	0.017	24.957	-0.255	-0.255	0.000	0.000	0.000	0.000
21	A	17	ASP	-1	-0.867	-0.935	27.002	10.489	10.489	0.000	0.000	0.000	0.000
22	A	18	CYS	0	-0.075	-0.039	27.491	-0.414	-0.414	0.000	0.000	0.000	0.000
23	A	19	ILE	0	-0.025	-0.010	24.976	-0.362	-0.362	0.000	0.000	0.000	0.000
24	A	20	SER	0	-0.071	-0.043	29.391	-0.448	-0.448	0.000	0.000	0.000	0.000
25	A	21	HIS	0	0.019	0.013	32.351	-0.365	-0.365	0.000	0.000	0.000	0.000
26	A	22	PRO	0	-0.003	-0.016	34.336	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	23	PHE	0	0.021	0.007	35.171	-0.142	-0.142	0.000	0.000	0.000	0.000
28	A	24	VAL	0	0.027	0.020	30.472	-0.095	-0.095	0.000	0.000	0.000	0.000
29	A	25	GLN	0	0.015	-0.004	32.631	-0.277	-0.277	0.000	0.000	0.000	0.000
30	A	26	GLY	0	0.012	0.009	35.519	-0.112	-0.112	0.000	0.000	0.000	0.000
31	A	27	ILE	0	-0.042	-0.019	33.599	-0.213	-0.213	0.000	0.000	0.000	0.000
32	A	28	GLY	0	0.026	0.016	34.603	-0.066	-0.066	0.000	0.000	0.000	0.000
33	A	29	ARG	1	0.843	0.906	35.344	-8.598	-8.598	0.000	0.000	0.000	0.000
34	A	30	GLY	0	0.017	0.009	38.662	-0.193	-0.193	0.000	0.000	0.000	0.000
35	A	31	THR	0	-0.058	-0.046	40.357	-0.166	-0.166	0.000	0.000	0.000	0.000
36	A	32	LEU	0	-0.036	0.013	38.151	-0.153	-0.153	0.000	0.000	0.000	0.000
37	A	33	GLU	-1	-0.765	-0.850	41.678	7.368	7.368	0.000	0.000	0.000	0.000
38	A	34	ARG	1	0.926	0.957	43.399	-7.176	-7.176	0.000	0.000	0.000	0.000
39	A	35	ASP	-1	-0.885	-0.947	44.104	7.061	7.061	0.000	0.000	0.000	0.000
40	A	36	LYS	1	0.894	0.960	41.843	-7.285	-7.285	0.000	0.000	0.000	0.000
41	A	37	PHE	0	0.019	0.005	36.205	0.168	0.168	0.000	0.000	0.000	0.000
42	A	38	ARG	1	0.748	0.840	40.008	-6.798	-6.798	0.000	0.000	0.000	0.000
43	A	39	PHE	0	-0.011	-0.011	40.442	0.048	0.048	0.000	0.000	0.000	0.000
44	A	40	TYR	0	0.031	0.008	32.573	0.041	0.041	0.000	0.000	0.000	0.000
45	A	41	ILE	0	-0.012	-0.003	36.496	0.209	0.209	0.000	0.000	0.000	0.000
46	A	42	ILE	0	-0.015	0.003	37.832	0.101	0.101	0.000	0.000	0.000	0.000
47	A	43	GLN	0	0.017	0.011	37.301	0.250	0.250	0.000	0.000	0.000	0.000
48	A	44	ASP	-1	-0.750	-0.868	32.026	10.324	10.324	0.000	0.000	0.000	0.000
49	A	45	TYR	0	0.008	0.005	33.786	0.237	0.237	0.000	0.000	0.000	0.000
50	A	46	LEU	0	-0.040	-0.034	35.546	0.116	0.116	0.000	0.000	0.000	0.000
51	A	47	TYR	0	-0.008	-0.027	27.067	0.029	0.029	0.000	0.000	0.000	0.000
52	A	48	LEU	0	0.018	0.002	29.120	0.306	0.306	0.000	0.000	0.000	0.000
53	A	49	LEU	0	-0.001	0.008	31.597	0.220	0.220	0.000	0.000	0.000	0.000
54	A	50	GLU	-1	-0.867	-0.905	32.561	9.291	9.291	0.000	0.000	0.000	0.000
55	A	51	TYR	0	-0.012	-0.025	22.944	0.142	0.142	0.000	0.000	0.000	0.000
56	A	52	ALA	0	0.037	0.015	27.632	0.431	0.431	0.000	0.000	0.000	0.000
57	A	53	LYS	1	0.779	0.857	29.070	-9.304	-9.304	0.000	0.000	0.000	0.000
58	A	54	VAL	0	-0.004	0.006	24.636	0.086	0.086	0.000	0.000	0.000	0.000
59	A	55	PHE	0	0.047	0.014	21.862	0.447	0.447	0.000	0.000	0.000	0.000
60	A	56	ALA	0	-0.015	-0.003	25.362	0.241	0.241	0.000	0.000	0.000	0.000
61	A	57	LEU	0	-0.029	-0.026	26.156	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	58	GLY	0	0.010	0.009	22.708	0.281	0.281	0.000	0.000	0.000	0.000
63	A	59	VAL	0	-0.043	-0.026	22.950	0.325	0.325	0.000	0.000	0.000	0.000
64	A	60	VAL	0	-0.038	-0.025	25.134	0.012	0.012	0.000	0.000	0.000	0.000
65	A	61	LYS	1	0.779	0.881	22.892	-12.775	-12.775	0.000	0.000	0.000	0.000
66	A	62	ALA	0	-0.007	0.016	20.484	0.752	0.752	0.000	0.000	0.000	0.000
67	A	63	CYS	0	-0.050	-0.036	18.781	-0.501	-0.501	0.000	0.000	0.000	0.000
68	A	64	ASP	-1	-0.809	-0.916	17.907	17.721	17.721	0.000	0.000	0.000	0.000
69	A	65	GLU	-1	-0.823	-0.882	19.904	12.442	12.442	0.000	0.000	0.000	0.000
70	A	66	ALA	0	-0.040	-0.016	17.799	-0.547	-0.547	0.000	0.000	0.000	0.000
71	A	67	VAL	0	0.074	0.023	15.964	-0.461	-0.461	0.000	0.000	0.000	0.000
72	A	68	MET	0	-0.072	-0.022	19.073	-0.673	-0.673	0.000	0.000	0.000	0.000
73	A	69	ARG	1	0.820	0.888	21.955	-14.121	-14.121	0.000	0.000	0.000	0.000
74	A	70	GLU	-1	-0.868	-0.922	17.561	17.962	17.962	0.000	0.000	0.000	0.000
75	A	71	PHE	0	0.023	0.007	19.474	-0.276	-0.276	0.000	0.000	0.000	0.000
76	A	72	SER	0	-0.006	-0.008	23.181	-0.670	-0.670	0.000	0.000	0.000	0.000
77	A	73	ASN	0	-0.046	-0.030	23.800	-0.874	-0.874	0.000	0.000	0.000	0.000
78	A	74	ALA	0	0.049	0.031	23.506	-0.407	-0.407	0.000	0.000	0.000	0.000
79	A	75	ILE	0	-0.032	-0.004	25.636	-0.414	-0.414	0.000	0.000	0.000	0.000
80	A	76	GLN	0	-0.007	-0.002	28.983	-0.733	-0.733	0.000	0.000	0.000	0.000
81	A	77	ASP	-1	-0.870	-0.932	26.761	11.425	11.425	0.000	0.000	0.000	0.000
82	A	78	ILE	0	-0.093	-0.032	27.962	-0.174	-0.174	0.000	0.000	0.000	0.000
83	A	79	LEU	0	-0.063	-0.045	31.629	-0.362	-0.362	0.000	0.000	0.000	0.000
84	A	80	ASN	0	-0.098	-0.049	33.602	-0.578	-0.578	0.000	0.000	0.000	0.000
85	A	81	ASN	0	0.054	0.031	30.419	-0.227	-0.227	0.000	0.000	0.000	0.000
86	A	82	GLU	-1	-0.866	-0.921	34.323	8.890	8.890	0.000	0.000	0.000	0.000
87	A	83	MET	0	-0.009	-0.010	34.385	-0.283	-0.283	0.000	0.000	0.000	0.000
88	A	84	SER	0	-0.026	0.004	32.229	0.074	0.074	0.000	0.000	0.000	0.000
89	A	85	ILE	0	0.000	-0.005	29.619	-0.366	-0.366	0.000	0.000	0.000	0.000
90	A	86	HIS	1	0.865	0.918	31.604	-10.142	-10.142	0.000	0.000	0.000	0.000
91	A	87	ASN	0	0.008	-0.008	35.908	-0.454	-0.454	0.000	0.000	0.000	0.000
92	A	88	HIS	0	-0.058	-0.026	37.198	-0.162	-0.162	0.000	0.000	0.000	0.000
93	A	89	TYR	0	0.009	-0.045	35.493	-0.132	-0.132	0.000	0.000	0.000	0.000
94	A	90	ILE	0	-0.002	0.002	39.172	-0.215	-0.215	0.000	0.000	0.000	0.000
95	A	91	ARG	1	0.852	0.931	39.051	-8.323	-8.323	0.000	0.000	0.000	0.000
96	A	92	GLU	-1	-0.890	-0.931	42.032	7.372	7.372	0.000	0.000	0.000	0.000
97	A	93	LEU	0	-0.043	-0.020	41.647	-0.149	-0.149	0.000	0.000	0.000	0.000
98	A	94	GLN	0	-0.015	-0.011	45.305	-0.208	-0.208	0.000	0.000	0.000	0.000
99	A	95	ILE	0	-0.012	0.016	42.389	-0.127	-0.127	0.000	0.000	0.000	0.000
100	A	96	THR	0	-0.033	-0.013	46.147	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	97	GLN	0	0.064	0.016	43.327	0.165	0.165	0.000	0.000	0.000	0.000
102	A	98	LYS	1	0.982	0.985	46.339	-6.012	-6.012	0.000	0.000	0.000	0.000
103	A	99	GLU	-1	-0.803	-0.872	46.413	6.817	6.817	0.000	0.000	0.000	0.000
104	A	100	LEU	0	0.022	0.016	41.243	0.057	0.057	0.000	0.000	0.000	0.000
105	A	101	GLN	0	-0.049	-0.034	43.894	0.053	0.053	0.000	0.000	0.000	0.000
106	A	102	ASN	0	-0.044	-0.019	45.838	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	103	ALA	0	0.004	0.031	43.201	-0.070	-0.070	0.000	0.000	0.000	0.000
108	A	104	CYS	0	-0.027	-0.024	43.356	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	105	PRO	0	0.002	0.025	38.409	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	106	THR	0	0.027	-0.041	38.644	-0.089	-0.089	0.000	0.000	0.000	0.000
111	A	107	LEU	0	0.015	-0.002	38.887	0.146	0.146	0.000	0.000	0.000	0.000
112	A	108	ALA	0	0.051	0.046	35.492	0.163	0.163	0.000	0.000	0.000	0.000
113	A	109	ASN	0	0.011	-0.004	34.510	0.510	0.510	0.000	0.000	0.000	0.000
114	A	110	LYS	1	0.933	0.967	34.316	-7.583	-7.583	0.000	0.000	0.000	0.000
115	A	111	SER	0	-0.025	-0.004	34.365	0.070	0.070	0.000	0.000	0.000	0.000
116	A	112	TYR	0	-0.012	-0.037	26.230	0.285	0.285	0.000	0.000	0.000	0.000
117	A	113	THR	0	-0.004	-0.016	29.932	0.278	0.278	0.000	0.000	0.000	0.000
118	A	114	SER	0	-0.032	-0.035	30.877	0.170	0.170	0.000	0.000	0.000	0.000
119	A	115	TYR	0	0.002	0.008	25.456	0.196	0.196	0.000	0.000	0.000	0.000
120	A	116	MET	0	0.008	0.018	25.779	0.451	0.451	0.000	0.000	0.000	0.000
121	A	117	LEU	0	-0.002	0.001	26.988	0.320	0.320	0.000	0.000	0.000	0.000
122	A	118	ALA	0	-0.018	0.000	29.413	0.072	0.072	0.000	0.000	0.000	0.000
123	A	119	GLU	-1	-0.798	-0.889	24.990	11.776	11.776	0.000	0.000	0.000	0.000
124	A	120	GLY	0	0.026	0.019	24.649	0.445	0.445	0.000	0.000	0.000	0.000
125	A	121	PHE	0	-0.054	-0.023	25.714	0.132	0.132	0.000	0.000	0.000	0.000
126	A	122	LYS	1	0.776	0.852	27.962	-11.250	-11.250	0.000	0.000	0.000	0.000
127	A	123	GLY	0	0.002	0.027	23.726	0.100	0.100	0.000	0.000	0.000	0.000
128	A	124	SER	0	-0.070	-0.053	19.565	-0.127	-0.127	0.000	0.000	0.000	0.000
129	A	125	ILE	0	0.065	0.013	17.016	-0.179	-0.179	0.000	0.000	0.000	0.000
130	A	126	LYS	1	0.839	0.923	14.385	-21.331	-21.331	0.000	0.000	0.000	0.000
131	A	127	GLU	-1	-0.720	-0.836	17.318	16.004	16.004	0.000	0.000	0.000	0.000
132	A	128	VAL	0	-0.003	0.017	20.259	-0.311	-0.311	0.000	0.000	0.000	0.000
133	A	129	ALA	0	0.019	0.017	16.435	-0.297	-0.297	0.000	0.000	0.000	0.000
134	A	130	ALA	0	0.009	0.000	17.075	0.258	0.258	0.000	0.000	0.000	0.000
135	A	131	ALA	0	-0.017	-0.015	18.164	-0.372	-0.372	0.000	0.000	0.000	0.000
136	A	132	VAL	0	-0.022	-0.008	20.238	-0.526	-0.526	0.000	0.000	0.000	0.000
137	A	133	LEU	0	0.008	0.033	14.666	-0.305	-0.305	0.000	0.000	0.000	0.000
138	A	134	SER	0	-0.003	-0.011	19.019	0.294	0.294	0.000	0.000	0.000	0.000
139	A	135	CYS	0	-0.041	0.042	21.070	-0.380	-0.380	0.000	0.000	0.000	0.000
140	A	136	GLY	0	0.037	0.016	21.488	-0.243	-0.243	0.000	0.000	0.000	0.000
141	A	137	TRP	0	0.037	-0.010	12.675	0.025	0.025	0.000	0.000	0.000	0.000
142	A	138	SER	0	0.023	-0.005	19.851	-0.325	-0.325	0.000	0.000	0.000	0.000
143	A	139	TYR	0	0.028	-0.005	22.829	-0.563	-0.563	0.000	0.000	0.000	0.000
144	A	140	LEU	0	-0.021	0.009	18.953	-0.381	-0.381	0.000	0.000	0.000	0.000
145	A	141	VAL	0	0.002	0.000	19.992	-0.338	-0.338	0.000	0.000	0.000	0.000
146	A	142	ILE	0	0.005	0.006	22.785	-0.516	-0.516	0.000	0.000	0.000	0.000
147	A	143	ALA	0	-0.018	0.000	26.121	-0.433	-0.433	0.000	0.000	0.000	0.000
148	A	144	GLN	0	-0.004	-0.022	20.591	-0.112	-0.112	0.000	0.000	0.000	0.000
149	A	145	ASN	0	-0.041	-0.005	25.582	-0.536	-0.536	0.000	0.000	0.000	0.000
150	A	146	LEU	0	0.015	-0.004	27.430	-0.422	-0.422	0.000	0.000	0.000	0.000
151	A	147	SER	0	-0.051	-0.032	28.262	-0.412	-0.412	0.000	0.000	0.000	0.000
152	A	148	GLN	0	-0.073	-0.043	26.484	-0.089	-0.089	0.000	0.000	0.000	0.000
153	A	149	ILE	0	-0.030	0.016	31.796	-0.115	-0.115	0.000	0.000	0.000	0.000
154	A	150	PRO	0	-0.008	0.004	34.820	-0.132	-0.132	0.000	0.000	0.000	0.000
155	A	151	ASN	0	-0.039	-0.048	36.172	-0.257	-0.257	0.000	0.000	0.000	0.000
156	A	152	ALA	0	0.043	0.032	34.326	-0.149	-0.149	0.000	0.000	0.000	0.000
157	A	153	LEU	0	-0.039	-0.018	31.343	0.005	0.005	0.000	0.000	0.000	0.000
158	A	154	GLU	-1	-0.883	-0.957	35.126	8.818	8.818	0.000	0.000	0.000	0.000
159	A	155	HIS	0	0.003	0.034	38.385	-0.219	-0.219	0.000	0.000	0.000	0.000
160	A	156	ALA	0	-0.004	-0.015	39.679	0.120	0.120	0.000	0.000	0.000	0.000
161	A	157	PHE	0	-0.022	0.003	40.735	-0.106	-0.106	0.000	0.000	0.000	0.000
162	A	158	TYR	0	0.026	-0.005	37.144	0.078	0.078	0.000	0.000	0.000	0.000
163	A	159	GLY	0	0.064	0.052	35.550	0.278	0.278	0.000	0.000	0.000	0.000
164	A	160	HIS	0	-0.027	-0.016	34.238	0.360	0.360	0.000	0.000	0.000	0.000
165	A	161	TRP	0	0.036	0.006	29.520	0.298	0.298	0.000	0.000	0.000	0.000
166	A	162	ILE	0	0.018	0.023	30.319	0.399	0.399	0.000	0.000	0.000	0.000
167	A	163	LYS	1	0.921	0.976	29.335	-9.054	-9.054	0.000	0.000	0.000	0.000
168	A	164	GLY	0	0.003	0.003	29.273	0.271	0.271	0.000	0.000	0.000	0.000
169	A	165	TYR	0	0.004	0.002	26.489	0.332	0.332	0.000	0.000	0.000	0.000
170	A	166	SER	0	-0.008	-0.023	24.779	0.524	0.524	0.000	0.000	0.000	0.000
171	A	167	SER	0	-0.038	-0.009	24.793	0.479	0.479	0.000	0.000	0.000	0.000
172	A	168	LYS	1	0.870	0.911	22.752	-11.568	-11.568	0.000	0.000	0.000	0.000
173	A	169	GLU	-1	-0.774	-0.880	21.791	12.962	12.962	0.000	0.000	0.000	0.000
174	A	170	PHE	0	0.035	0.024	22.492	0.465	0.465	0.000	0.000	0.000	0.000
175	A	171	GLN	0	-0.016	-0.024	19.301	1.213	1.213	0.000	0.000	0.000	0.000
176	A	172	ALA	0	-0.010	0.010	18.056	1.200	1.200	0.000	0.000	0.000	0.000
177	A	173	CYS	0	-0.021	-0.008	17.776	0.822	0.822	0.000	0.000	0.000	0.000
178	A	174	VAL	0	0.030	0.014	16.612	0.661	0.661	0.000	0.000	0.000	0.000
179	A	175	ASN	0	-0.044	-0.042	13.736	2.491	2.491	0.000	0.000	0.000	0.000
180	A	176	TRP	0	-0.055	-0.018	13.254	2.046	2.046	0.000	0.000	0.000	0.000
181	A	177	ASN	0	-0.010	-0.014	14.149	0.364	0.364	0.000	0.000	0.000	0.000
182	A	178	ILE	0	0.005	0.003	10.206	0.619	0.619	0.000	0.000	0.000	0.000
183	A	179	ASN	0	-0.040	-0.035	9.011	5.116	5.116	0.000	0.000	0.000	0.000
184	A	180	LEU	0	-0.007	0.017	9.990	2.271	2.271	0.000	0.000	0.000	0.000
185	A	181	LEU	0	0.029	0.017	12.044	0.659	0.659	0.000	0.000	0.000	0.000
186	A	182	ASP	-1	-0.727	-0.820	6.632	39.665	39.665	0.000	0.000	0.000	0.000
187	A	183	SER	0	-0.051	-0.030	7.870	0.855	0.855	0.000	0.000	0.000	0.000
188	A	184	LEU	0	-0.013	-0.004	8.858	-0.943	-0.943	0.000	0.000	0.000	0.000
189	A	185	THR	0	-0.056	-0.058	10.260	-1.598	-1.598	0.000	0.000	0.000	0.000
190	A	186	LEU	0	0.010	0.016	4.787	-0.515	-0.380	-0.001	-0.004	-0.130	0.000
191	A	187	ALA	0	-0.033	-0.013	8.126	0.635	0.635	0.000	0.000	0.000	0.000
192	A	188	SER	0	-0.090	-0.060	10.946	-2.145	-2.145	0.000	0.000	0.000	0.000
193	A	189	SER	0	-0.060	-0.050	12.944	0.478	0.478	0.000	0.000	0.000	0.000
194	A	190	LYN	0	0.091	0.013	14.984	0.369	0.369	0.000	0.000	0.000	0.000
195	A	191	GLN	0	-0.008	0.000	16.552	-0.159	-0.159	0.000	0.000	0.000	0.000
196	A	192	GLU	-1	-0.751	-0.824	16.547	19.558	19.558	0.000	0.000	0.000	0.000
197	A	193	ILE	0	0.012	0.007	12.371	-0.181	-0.181	0.000	0.000	0.000	0.000
198	A	194	GLU	-1	-0.766	-0.860	15.914	16.957	16.957	0.000	0.000	0.000	0.000
199	A	195	LYS	1	0.906	0.953	19.223	-14.691	-14.691	0.000	0.000	0.000	0.000
200	A	196	LEU	0	-0.021	-0.019	15.058	-0.437	-0.437	0.000	0.000	0.000	0.000
201	A	197	LYS	1	0.813	0.899	17.663	-17.012	-17.012	0.000	0.000	0.000	0.000
202	A	198	GLU	-1	-0.933	-0.959	18.882	12.432	12.432	0.000	0.000	0.000	0.000
203	A	199	ILE	0	0.003	0.012	20.946	-0.581	-0.581	0.000	0.000	0.000	0.000
204	A	200	PHE	0	0.018	0.022	17.344	-0.375	-0.375	0.000	0.000	0.000	0.000
205	A	201	ILE	0	0.016	0.019	20.723	-0.313	-0.313	0.000	0.000	0.000	0.000
206	A	202	THR	0	0.009	0.001	23.161	-0.618	-0.618	0.000	0.000	0.000	0.000
207	A	203	THR	0	-0.058	-0.045	23.154	-0.338	-0.338	0.000	0.000	0.000	0.000
208	A	204	SER	0	0.015	0.002	22.415	-0.219	-0.219	0.000	0.000	0.000	0.000
209	A	205	GLU	-1	-0.938	-0.972	25.046	11.003	11.003	0.000	0.000	0.000	0.000
210	A	206	TYR	0	-0.023	-0.027	28.358	-0.689	-0.689	0.000	0.000	0.000	0.000
211	A	207	GLU	-1	-0.748	-0.846	25.575	11.450	11.450	0.000	0.000	0.000	0.000
212	A	208	TYR	0	-0.012	-0.012	28.813	-0.351	-0.351	0.000	0.000	0.000	0.000
213	A	209	LEU	0	-0.025	-0.018	30.835	-0.426	-0.426	0.000	0.000	0.000	0.000
214	A	210	PHE	0	-0.043	-0.015	31.846	-0.439	-0.439	0.000	0.000	0.000	0.000
215	A	211	TRP	0	0.018	-0.006	29.033	-0.565	-0.565	0.000	0.000	0.000	0.000
216	A	212	ASP	-1	-0.864	-0.911	34.152	8.322	8.322	0.000	0.000	0.000	0.000
217	A	213	MET	0	-0.051	0.010	35.915	-0.446	-0.446	0.000	0.000	0.000	0.000
218	A	214	ALA	0	-0.010	0.003	36.766	-0.239	-0.239	0.000	0.000	0.000	0.000
219	A	215	TYR	0	-0.053	-0.047	38.605	-0.212	-0.212	0.000	0.000	0.000	0.000
220	A	216	GLN	0	-0.045	-0.021	40.424	-0.338	-0.338	0.000	0.000	0.000	0.000
221	A	217	SER	0	-0.041	-0.005	42.523	-0.187	-0.187	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:-3:ASP)