FMO DATABASE

FMODB ID: VQ2K1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2826488.811354
FMO2-HF: Nuclear repulsion	2736472.923032
FMO2-HF: Total energy	-90015.888322
FMO2-MP2: Total energy	-90276.630066

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.
86.031	80.893	5.028	3.551	-3.44	0.002

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 : -0.933 / q_NPA : -0.974

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	-0.048	-0.022	2.818	0.447	-4.156	-0.113	5.566	-0.849	-0.003
4	A	0	THR	0	-0.028	0.001	2.151	-8.788	-9.617	5.143	-2.000	-2.315	0.005
5	A	1	MET	0	0.000	0.004	4.594	1.380	1.515	-0.001	-0.009	-0.124	0.000
6	A	2	GLN	0	0.044	0.026	5.193	5.411	5.411	0.000	0.000	0.000	0.000
7	A	3	VAL	0	0.066	0.011	7.188	-4.660	-4.660	0.000	0.000	0.000	0.000
8	A	4	SER	0	-0.023	-0.036	9.021	-3.598	-3.598	0.000	0.000	0.000	0.000
9	A	5	GLN	0	-0.016	-0.010	9.650	-4.068	-4.068	0.000	0.000	0.000	0.000
10	A	6	TYR	0	-0.056	-0.038	11.637	-2.354	-2.354	0.000	0.000	0.000	0.000
11	A	7	LEU	0	-0.023	-0.003	13.580	-1.878	-1.878	0.000	0.000	0.000	0.000
12	A	8	TYR	0	0.020	0.015	14.739	-1.227	-1.227	0.000	0.000	0.000	0.000
13	A	9	GLN	0	-0.004	-0.016	15.324	-2.188	-2.188	0.000	0.000	0.000	0.000
14	A	10	ASN	0	-0.093	-0.054	17.272	-1.750	-1.750	0.000	0.000	0.000	0.000
15	A	11	ALA	0	0.032	0.031	19.585	-0.778	-0.778	0.000	0.000	0.000	0.000
16	A	12	GLN	0	-0.055	-0.021	19.687	-1.097	-1.097	0.000	0.000	0.000	0.000
17	A	13	SER	0	-0.030	-0.014	22.393	-0.561	-0.561	0.000	0.000	0.000	0.000
18	A	14	ILE	0	0.096	0.053	24.922	-0.342	-0.342	0.000	0.000	0.000	0.000
19	A	15	TRP	0	0.007	-0.026	18.594	-0.163	-0.163	0.000	0.000	0.000	0.000
20	A	16	GLY	0	-0.008	0.003	25.556	-0.254	-0.254	0.000	0.000	0.000	0.000
21	A	17	ASP	-1	-0.877	-0.940	27.549	10.108	10.108	0.000	0.000	0.000	0.000
22	A	18	CYS	0	-0.096	-0.047	28.002	-0.368	-0.368	0.000	0.000	0.000	0.000
23	A	19	ILE	0	-0.016	-0.003	25.807	-0.360	-0.360	0.000	0.000	0.000	0.000
24	A	20	SER	0	-0.068	-0.029	30.098	-0.417	-0.417	0.000	0.000	0.000	0.000
25	A	21	HIS	0	0.054	0.048	33.054	-0.345	-0.345	0.000	0.000	0.000	0.000
26	A	22	PRO	0	-0.002	-0.015	34.982	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	23	PHE	0	0.015	-0.006	35.393	-0.137	-0.137	0.000	0.000	0.000	0.000
28	A	24	VAL	0	0.044	0.031	31.115	-0.083	-0.083	0.000	0.000	0.000	0.000
29	A	25	GLN	0	-0.026	-0.036	33.199	-0.268	-0.268	0.000	0.000	0.000	0.000
30	A	26	GLY	0	-0.015	-0.009	36.174	-0.155	-0.155	0.000	0.000	0.000	0.000
31	A	27	ILE	0	-0.029	-0.014	34.226	-0.194	-0.194	0.000	0.000	0.000	0.000
32	A	28	GLY	0	0.010	0.011	35.150	-0.050	-0.050	0.000	0.000	0.000	0.000
33	A	29	ARG	1	0.877	0.944	35.801	-8.526	-8.526	0.000	0.000	0.000	0.000
34	A	30	GLY	0	0.041	0.013	39.280	-0.134	-0.134	0.000	0.000	0.000	0.000
35	A	31	THR	0	-0.083	-0.053	41.160	-0.150	-0.150	0.000	0.000	0.000	0.000
36	A	32	LEU	0	-0.025	0.023	38.663	-0.164	-0.164	0.000	0.000	0.000	0.000
37	A	33	GLU	-1	-0.838	-0.894	42.232	7.260	7.260	0.000	0.000	0.000	0.000
38	A	34	ARG	1	0.978	0.975	44.040	-7.045	-7.045	0.000	0.000	0.000	0.000
39	A	35	ASP	-1	-0.934	-0.974	44.491	6.882	6.882	0.000	0.000	0.000	0.000
40	A	36	LYS	1	0.954	1.000	42.211	-7.270	-7.270	0.000	0.000	0.000	0.000
41	A	37	PHE	0	0.015	0.007	36.414	0.159	0.159	0.000	0.000	0.000	0.000
42	A	38	ARG	1	0.828	0.896	40.267	-6.780	-6.780	0.000	0.000	0.000	0.000
43	A	39	PHE	0	-0.012	-0.006	40.888	0.074	0.074	0.000	0.000	0.000	0.000
44	A	40	TYR	0	0.033	0.001	32.085	0.000	0.000	0.000	0.000	0.000	0.000
45	A	41	ILE	0	0.006	0.009	37.221	0.202	0.202	0.000	0.000	0.000	0.000
46	A	42	ILE	0	-0.021	-0.005	38.146	0.105	0.105	0.000	0.000	0.000	0.000
47	A	43	GLN	0	0.000	-0.005	37.523	0.257	0.257	0.000	0.000	0.000	0.000
48	A	44	ASP	-1	-0.814	-0.888	32.416	10.238	10.238	0.000	0.000	0.000	0.000
49	A	45	TYR	0	0.015	0.005	34.169	0.217	0.217	0.000	0.000	0.000	0.000
50	A	46	LEU	0	-0.038	-0.025	35.813	0.115	0.115	0.000	0.000	0.000	0.000
51	A	47	TYR	0	0.006	-0.009	27.179	0.067	0.067	0.000	0.000	0.000	0.000
52	A	48	LEU	0	0.004	-0.012	29.674	0.326	0.326	0.000	0.000	0.000	0.000
53	A	49	LEU	0	-0.016	0.004	31.460	0.240	0.240	0.000	0.000	0.000	0.000
54	A	50	GLU	-1	-0.941	-0.979	32.584	9.354	9.354	0.000	0.000	0.000	0.000
55	A	51	TYR	0	-0.015	-0.024	22.954	0.189	0.189	0.000	0.000	0.000	0.000
56	A	52	ALA	0	0.041	0.014	27.658	0.445	0.445	0.000	0.000	0.000	0.000
57	A	53	LYS	1	0.884	0.944	28.690	-9.096	-9.096	0.000	0.000	0.000	0.000
58	A	54	VAL	0	-0.002	0.007	24.348	0.096	0.096	0.000	0.000	0.000	0.000
59	A	55	PHE	0	0.038	0.010	21.586	0.469	0.469	0.000	0.000	0.000	0.000
60	A	56	ALA	0	-0.012	-0.007	25.053	0.284	0.284	0.000	0.000	0.000	0.000
61	A	57	LEU	0	-0.024	-0.024	25.523	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	58	GLY	0	0.020	0.016	22.456	0.276	0.276	0.000	0.000	0.000	0.000
63	A	59	VAL	0	-0.041	-0.017	22.770	0.380	0.380	0.000	0.000	0.000	0.000
64	A	60	VAL	0	-0.049	-0.021	25.076	0.004	0.004	0.000	0.000	0.000	0.000
65	A	61	LYS	1	0.832	0.918	22.789	-12.666	-12.666	0.000	0.000	0.000	0.000
66	A	62	ALA	0	0.015	0.028	20.308	0.690	0.690	0.000	0.000	0.000	0.000
67	A	63	CYS	0	-0.083	-0.048	19.626	-0.629	-0.629	0.000	0.000	0.000	0.000
68	A	64	ASP	-1	-0.791	-0.911	16.857	19.210	19.210	0.000	0.000	0.000	0.000
69	A	65	GLU	-1	-0.874	-0.939	19.822	12.843	12.843	0.000	0.000	0.000	0.000
70	A	66	ALA	0	-0.023	-0.001	17.488	-0.554	-0.554	0.000	0.000	0.000	0.000
71	A	67	VAL	0	0.077	0.035	15.891	-0.354	-0.354	0.000	0.000	0.000	0.000
72	A	68	MET	0	-0.076	-0.026	18.896	-0.760	-0.760	0.000	0.000	0.000	0.000
73	A	69	ARG	1	0.867	0.929	21.888	-14.395	-14.395	0.000	0.000	0.000	0.000
74	A	70	GLU	-1	-0.870	-0.927	17.176	18.572	18.572	0.000	0.000	0.000	0.000
75	A	71	PHE	0	0.025	0.009	18.840	-0.349	-0.349	0.000	0.000	0.000	0.000
76	A	72	SER	0	-0.060	-0.034	22.950	-0.689	-0.689	0.000	0.000	0.000	0.000
77	A	73	ASN	0	0.002	-0.020	23.471	-1.000	-1.000	0.000	0.000	0.000	0.000
78	A	74	ALA	0	0.046	0.041	23.110	-0.354	-0.354	0.000	0.000	0.000	0.000
79	A	75	ILE	0	-0.037	-0.012	25.198	-0.476	-0.476	0.000	0.000	0.000	0.000
80	A	76	GLN	0	-0.028	-0.017	28.443	-0.641	-0.641	0.000	0.000	0.000	0.000
81	A	77	ASP	-1	-0.890	-0.939	26.556	11.633	11.633	0.000	0.000	0.000	0.000
82	A	78	ILE	0	-0.080	-0.035	27.492	-0.267	-0.267	0.000	0.000	0.000	0.000
83	A	79	LEU	0	-0.074	-0.047	31.077	-0.369	-0.369	0.000	0.000	0.000	0.000
84	A	80	ASN	0	-0.066	-0.025	33.179	-0.519	-0.519	0.000	0.000	0.000	0.000
85	A	81	ASN	0	0.074	0.044	30.532	-0.147	-0.147	0.000	0.000	0.000	0.000
86	A	82	GLU	-1	-0.905	-0.940	34.196	8.885	8.885	0.000	0.000	0.000	0.000
87	A	83	MET	0	-0.030	-0.025	33.991	-0.303	-0.303	0.000	0.000	0.000	0.000
88	A	84	SER	0	-0.022	0.004	32.314	0.139	0.139	0.000	0.000	0.000	0.000
89	A	85	ILE	0	0.005	-0.010	29.532	-0.359	-0.359	0.000	0.000	0.000	0.000
90	A	86	HIS	1	0.868	0.900	32.054	-10.054	-10.054	0.000	0.000	0.000	0.000
91	A	87	ASN	0	0.008	-0.011	35.760	-0.431	-0.431	0.000	0.000	0.000	0.000
92	A	88	HIS	0	-0.030	0.000	37.187	-0.218	-0.218	0.000	0.000	0.000	0.000
93	A	89	TYR	0	0.014	-0.043	35.947	-0.126	-0.126	0.000	0.000	0.000	0.000
94	A	90	ILE	0	0.003	0.015	39.075	-0.224	-0.224	0.000	0.000	0.000	0.000
95	A	91	ARG	1	0.911	0.971	39.759	-8.210	-8.210	0.000	0.000	0.000	0.000
96	A	92	GLU	-1	-0.944	-0.960	42.644	7.167	7.167	0.000	0.000	0.000	0.000
97	A	93	LEU	0	-0.069	-0.029	41.939	-0.171	-0.171	0.000	0.000	0.000	0.000
98	A	94	GLN	0	-0.058	-0.041	45.546	-0.187	-0.187	0.000	0.000	0.000	0.000
99	A	95	ILE	0	-0.013	0.011	42.454	-0.146	-0.146	0.000	0.000	0.000	0.000
100	A	96	THR	0	-0.005	-0.004	46.015	0.038	0.038	0.000	0.000	0.000	0.000
101	A	97	GLN	0	0.075	0.015	43.450	0.193	0.193	0.000	0.000	0.000	0.000
102	A	98	LYS	1	0.958	0.976	46.341	-5.997	-5.997	0.000	0.000	0.000	0.000
103	A	99	GLU	-1	-0.829	-0.901	46.965	6.813	6.813	0.000	0.000	0.000	0.000
104	A	100	LEU	0	0.000	0.004	41.206	0.043	0.043	0.000	0.000	0.000	0.000
105	A	101	GLN	0	-0.043	-0.025	43.604	0.126	0.126	0.000	0.000	0.000	0.000
106	A	102	ASN	0	-0.024	-0.015	45.548	0.027	0.027	0.000	0.000	0.000	0.000
107	A	103	ALA	0	-0.016	0.022	43.293	-0.072	-0.072	0.000	0.000	0.000	0.000
108	A	104	CYS	0	-0.018	-0.008	43.604	0.048	0.048	0.000	0.000	0.000	0.000
109	A	105	PRO	0	0.020	0.024	38.711	0.008	0.008	0.000	0.000	0.000	0.000
110	A	106	THR	0	0.020	-0.040	39.139	-0.104	-0.104	0.000	0.000	0.000	0.000
111	A	107	LEU	0	0.026	-0.009	38.852	0.170	0.170	0.000	0.000	0.000	0.000
112	A	108	ALA	0	0.012	0.017	35.818	0.172	0.172	0.000	0.000	0.000	0.000
113	A	109	ASN	0	-0.002	-0.007	34.525	0.519	0.519	0.000	0.000	0.000	0.000
114	A	110	LYS	1	0.986	0.977	34.173	-7.615	-7.615	0.000	0.000	0.000	0.000
115	A	111	SER	0	-0.041	0.008	34.310	0.116	0.116	0.000	0.000	0.000	0.000
116	A	112	TYR	0	0.004	-0.009	26.374	0.301	0.301	0.000	0.000	0.000	0.000
117	A	113	THR	0	0.023	0.005	29.808	0.301	0.301	0.000	0.000	0.000	0.000
118	A	114	SER	0	-0.043	-0.048	30.684	0.124	0.124	0.000	0.000	0.000	0.000
119	A	115	TYR	0	0.001	0.011	25.174	0.209	0.209	0.000	0.000	0.000	0.000
120	A	116	MET	0	0.015	0.016	25.330	0.428	0.428	0.000	0.000	0.000	0.000
121	A	117	LEU	0	0.013	0.010	26.434	0.346	0.346	0.000	0.000	0.000	0.000
122	A	118	ALA	0	-0.044	-0.017	28.534	0.139	0.139	0.000	0.000	0.000	0.000
123	A	119	GLU	-1	-0.881	-0.946	24.506	12.252	12.252	0.000	0.000	0.000	0.000
124	A	120	GLY	0	0.022	0.017	24.057	0.434	0.434	0.000	0.000	0.000	0.000
125	A	121	PHE	0	-0.098	-0.062	25.138	0.149	0.149	0.000	0.000	0.000	0.000
126	A	122	LYS	1	0.875	0.932	27.360	-11.343	-11.343	0.000	0.000	0.000	0.000
127	A	123	GLY	0	-0.036	0.008	23.237	0.043	0.043	0.000	0.000	0.000	0.000
128	A	124	SER	0	-0.068	-0.055	19.734	-0.092	-0.092	0.000	0.000	0.000	0.000
129	A	125	ILE	0	0.078	0.012	17.270	-0.161	-0.161	0.000	0.000	0.000	0.000
130	A	126	LYS	1	0.945	0.987	14.892	-20.322	-20.322	0.000	0.000	0.000	0.000
131	A	127	GLU	-1	-0.750	-0.870	17.046	16.323	16.323	0.000	0.000	0.000	0.000
132	A	128	VAL	0	-0.005	0.011	19.999	-0.264	-0.264	0.000	0.000	0.000	0.000
133	A	129	ALA	0	-0.006	-0.002	15.755	-0.245	-0.245	0.000	0.000	0.000	0.000
134	A	130	ALA	0	0.003	-0.007	16.859	0.217	0.217	0.000	0.000	0.000	0.000
135	A	131	ALA	0	-0.022	-0.016	17.948	-0.417	-0.417	0.000	0.000	0.000	0.000
136	A	132	VAL	0	-0.018	-0.005	19.790	-0.659	-0.659	0.000	0.000	0.000	0.000
137	A	133	LEU	0	0.026	0.044	14.699	-0.258	-0.258	0.000	0.000	0.000	0.000
138	A	134	SER	0	0.019	-0.002	19.161	0.167	0.167	0.000	0.000	0.000	0.000
139	A	135	CYS	0	-0.024	0.043	21.378	-0.255	-0.255	0.000	0.000	0.000	0.000
140	A	136	GLY	0	0.055	0.015	21.786	-0.311	-0.311	0.000	0.000	0.000	0.000
141	A	137	TRP	0	0.025	-0.007	13.404	0.087	0.087	0.000	0.000	0.000	0.000
142	A	138	SER	0	0.019	-0.005	20.159	-0.326	-0.326	0.000	0.000	0.000	0.000
143	A	139	TYR	0	0.036	0.019	23.192	-0.598	-0.598	0.000	0.000	0.000	0.000
144	A	140	LEU	0	-0.011	0.012	19.198	-0.381	-0.381	0.000	0.000	0.000	0.000
145	A	141	VAL	0	0.001	-0.004	20.607	-0.329	-0.329	0.000	0.000	0.000	0.000
146	A	142	ILE	0	-0.002	0.003	23.275	-0.505	-0.505	0.000	0.000	0.000	0.000
147	A	143	ALA	0	-0.012	-0.001	26.506	-0.445	-0.445	0.000	0.000	0.000	0.000
148	A	144	GLN	0	-0.017	-0.026	20.849	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	145	ASN	0	-0.043	-0.003	25.871	-0.576	-0.576	0.000	0.000	0.000	0.000
150	A	146	LEU	0	0.029	-0.006	27.756	-0.391	-0.391	0.000	0.000	0.000	0.000
151	A	147	SER	0	-0.056	-0.020	28.409	-0.360	-0.360	0.000	0.000	0.000	0.000
152	A	148	GLN	0	-0.090	-0.046	27.537	0.116	0.116	0.000	0.000	0.000	0.000
153	A	149	ILE	0	-0.010	0.044	32.004	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	150	PRO	0	0.028	-0.006	35.271	-0.120	-0.120	0.000	0.000	0.000	0.000
155	A	151	ASN	0	-0.049	-0.058	36.543	-0.171	-0.171	0.000	0.000	0.000	0.000
156	A	152	ALA	0	0.039	0.033	34.437	-0.121	-0.121	0.000	0.000	0.000	0.000
157	A	153	LEU	0	-0.033	-0.018	31.218	0.010	0.010	0.000	0.000	0.000	0.000
158	A	154	GLU	-1	-0.918	-0.969	35.292	8.775	8.775	0.000	0.000	0.000	0.000
159	A	155	HIS	0	-0.022	0.028	38.758	-0.223	-0.223	0.000	0.000	0.000	0.000
160	A	156	ALA	0	0.016	-0.006	40.074	0.111	0.111	0.000	0.000	0.000	0.000
161	A	157	PHE	0	-0.035	-0.008	41.163	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	158	TYR	0	0.007	-0.041	37.528	0.118	0.118	0.000	0.000	0.000	0.000
163	A	159	GLY	0	0.060	0.054	36.214	0.269	0.269	0.000	0.000	0.000	0.000
164	A	160	HIS	0	-0.051	-0.031	34.742	0.244	0.244	0.000	0.000	0.000	0.000
165	A	161	TRP	0	0.033	0.013	30.327	0.287	0.287	0.000	0.000	0.000	0.000
166	A	162	ILE	0	0.033	0.027	30.718	0.390	0.390	0.000	0.000	0.000	0.000
167	A	163	LYS	1	0.977	1.014	29.789	-9.172	-9.172	0.000	0.000	0.000	0.000
168	A	164	GLY	0	-0.002	-0.009	29.312	0.351	0.351	0.000	0.000	0.000	0.000
169	A	165	TYR	0	0.001	-0.006	26.622	0.201	0.201	0.000	0.000	0.000	0.000
170	A	166	SER	0	0.017	-0.014	25.101	0.519	0.519	0.000	0.000	0.000	0.000
171	A	167	SER	0	-0.068	-0.012	25.119	0.434	0.434	0.000	0.000	0.000	0.000
172	A	168	LYS	1	0.937	0.943	22.737	-11.759	-11.759	0.000	0.000	0.000	0.000
173	A	169	GLU	-1	-0.829	-0.917	21.966	12.920	12.920	0.000	0.000	0.000	0.000
174	A	170	PHE	0	0.005	0.013	22.563	0.456	0.456	0.000	0.000	0.000	0.000
175	A	171	GLN	0	-0.033	-0.027	19.391	1.243	1.243	0.000	0.000	0.000	0.000
176	A	172	ALA	0	-0.022	-0.002	18.030	1.147	1.147	0.000	0.000	0.000	0.000
177	A	173	CYS	0	-0.002	0.010	17.807	0.756	0.756	0.000	0.000	0.000	0.000
178	A	174	VAL	0	0.033	0.016	16.616	0.681	0.681	0.000	0.000	0.000	0.000
179	A	175	ASN	0	-0.005	-0.016	14.079	1.605	1.605	0.000	0.000	0.000	0.000
180	A	176	TRP	0	-0.074	-0.021	13.160	1.932	1.932	0.000	0.000	0.000	0.000
181	A	177	ASN	0	-0.008	-0.013	14.006	0.294	0.294	0.000	0.000	0.000	0.000
182	A	178	ILE	0	-0.004	-0.002	10.329	0.563	0.563	0.000	0.000	0.000	0.000
183	A	179	ASN	0	0.012	-0.003	9.216	4.387	4.387	0.000	0.000	0.000	0.000
184	A	180	LEU	0	-0.023	0.008	9.703	2.375	2.375	0.000	0.000	0.000	0.000
185	A	181	LEU	0	0.020	-0.001	11.666	0.635	0.635	0.000	0.000	0.000	0.000
186	A	182	ASP	-1	-0.780	-0.860	6.360	37.019	37.019	0.000	0.000	0.000	0.000
187	A	183	SER	0	-0.071	-0.030	7.563	2.056	2.056	0.000	0.000	0.000	0.000
188	A	184	LEU	0	-0.036	-0.020	8.605	-1.292	-1.292	0.000	0.000	0.000	0.000
189	A	185	THR	0	-0.062	-0.060	9.882	-1.180	-1.180	0.000	0.000	0.000	0.000
190	A	186	LEU	0	0.004	0.015	4.691	-0.744	-0.585	-0.001	-0.006	-0.152	0.000
191	A	187	ALA	0	-0.029	-0.013	8.226	0.025	0.025	0.000	0.000	0.000	0.000
192	A	188	SER	0	-0.049	-0.012	11.157	-1.746	-1.746	0.000	0.000	0.000	0.000
193	A	189	SER	0	-0.012	0.002	12.921	0.546	0.546	0.000	0.000	0.000	0.000
194	A	190	LYN	0	0.085	0.016	15.430	0.533	0.533	0.000	0.000	0.000	0.000
195	A	191	GLN	0	-0.004	0.002	16.730	-0.082	-0.082	0.000	0.000	0.000	0.000
196	A	192	GLU	-1	-0.881	-0.952	16.502	18.659	18.659	0.000	0.000	0.000	0.000
197	A	193	ILE	0	0.021	0.012	11.940	-0.195	-0.195	0.000	0.000	0.000	0.000
198	A	194	GLU	-1	-0.822	-0.910	15.793	16.183	16.183	0.000	0.000	0.000	0.000
199	A	195	LYS	1	0.932	0.981	19.157	-14.715	-14.715	0.000	0.000	0.000	0.000
200	A	196	LEU	0	-0.002	-0.010	14.723	-0.394	-0.394	0.000	0.000	0.000	0.000
201	A	197	LYS	1	0.879	0.948	17.558	-15.961	-15.961	0.000	0.000	0.000	0.000
202	A	198	GLU	-1	-0.932	-0.962	18.695	12.127	12.127	0.000	0.000	0.000	0.000
203	A	199	ILE	0	0.001	0.017	20.726	-0.557	-0.557	0.000	0.000	0.000	0.000
204	A	200	PHE	0	-0.011	-0.008	17.828	-0.375	-0.375	0.000	0.000	0.000	0.000
205	A	201	ILE	0	0.025	0.004	20.654	-0.268	-0.268	0.000	0.000	0.000	0.000
206	A	202	THR	0	0.014	0.012	23.087	-0.680	-0.680	0.000	0.000	0.000	0.000
207	A	203	THR	0	-0.056	-0.034	22.926	-0.364	-0.364	0.000	0.000	0.000	0.000
208	A	204	SER	0	0.010	0.011	22.528	-0.264	-0.264	0.000	0.000	0.000	0.000
209	A	205	GLU	-1	-0.931	-0.967	25.197	10.811	10.811	0.000	0.000	0.000	0.000
210	A	206	TYR	0	-0.042	-0.035	28.325	-0.644	-0.644	0.000	0.000	0.000	0.000
211	A	207	GLU	-1	-0.778	-0.886	25.899	11.266	11.266	0.000	0.000	0.000	0.000
212	A	208	TYR	0	-0.003	0.002	29.111	-0.360	-0.360	0.000	0.000	0.000	0.000
213	A	209	LEU	0	-0.008	-0.015	31.065	-0.397	-0.397	0.000	0.000	0.000	0.000
214	A	210	PHE	0	-0.046	-0.010	32.126	-0.427	-0.427	0.000	0.000	0.000	0.000
215	A	211	TRP	0	0.023	0.002	29.255	-0.502	-0.502	0.000	0.000	0.000	0.000
216	A	212	ASP	-1	-0.873	-0.933	34.572	8.227	8.227	0.000	0.000	0.000	0.000
217	A	213	MET	0	-0.085	0.011	36.724	-0.444	-0.444	0.000	0.000	0.000	0.000
218	A	214	ALA	0	0.003	0.001	37.077	-0.224	-0.224	0.000	0.000	0.000	0.000
219	A	215	TYR	0	0.009	-0.003	38.870	-0.262	-0.262	0.000	0.000	0.000	0.000
220	A	216	GLN	0	-0.083	-0.039	40.608	-0.332	-0.332	0.000	0.000	0.000	0.000
221	A	217	SER	0	-0.045	-0.011	42.743	-0.184	-0.184	0.000	0.000	0.000	0.000

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