FMO DATABASE

FMODB ID: K96L3

Calculation Name: 3IOY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IOY

Chain ID: A

ChEMBL ID:

UniProt ID: Q2GA85

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	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3519606.508987
FMO2-HF: Nuclear repulsion	3413545.841306
FMO2-HF: Total energy	-106060.667681
FMO2-MP2: Total energy	-106369.921586

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:1:LEU)

Summations of interaction energy for fragment #1(A:1:LEU)

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.
-14.916	-1.832	7.721	-5.834	-14.963	-0.025

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.009

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	3	ASP	-1	-0.863	-0.932	3.232	-1.699	0.792	0.110	-1.100	-1.501	0.000
4	A	4	PHE	0	0.074	0.021	2.636	-2.663	-0.555	2.968	-1.205	-3.870	-0.007
5	A	5	ALA	0	0.043	0.027	4.629	0.001	0.092	-0.001	-0.007	-0.082	0.000
6	A	6	GLY	0	-0.007	0.003	7.498	0.080	0.080	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.814	0.931	2.812	-1.672	-0.660	1.500	-0.470	-2.041	-0.003
8	A	8	THR	0	0.010	0.000	6.902	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.005	-0.010	7.273	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.008	0.009	8.762	0.057	0.057	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.015	0.001	10.525	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.043	0.029	12.791	0.029	0.029	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.030	0.011	15.917	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.005	-0.007	16.218	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.010	0.009	16.883	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.062	-0.053	20.291	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.081	0.048	19.736	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.026	-0.010	14.979	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.038	0.026	15.163	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.001	0.015	14.983	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.018	0.017	15.495	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.029	-0.026	10.109	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.017	0.007	10.946	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.811	0.868	12.513	0.244	0.244	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.078	-0.051	10.919	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.029	-0.001	6.681	-0.088	-0.088	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.010	0.020	9.048	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.031	-0.007	12.179	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.051	-0.013	6.929	-0.244	-0.244	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.010	-0.008	8.268	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.090	-0.030	7.009	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.907	0.952	9.151	0.184	0.184	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.037	-0.026	10.232	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.004	0.000	12.413	0.038	0.038	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.021	-0.009	14.192	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.029	0.015	16.454	0.024	0.024	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.866	-0.971	18.153	-0.191	-0.191	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.066	0.057	21.122	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.844	0.916	24.545	0.118	0.118	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.047	0.003	25.363	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.826	-0.899	26.611	-0.097	-0.097	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.075	-0.051	24.428	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.019	0.023	21.477	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.820	-0.898	23.262	-0.114	-0.114	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.932	0.968	25.942	0.135	0.135	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.005	0.008	20.584	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.017	-0.001	19.882	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.020	-0.004	22.499	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.056	-0.044	23.779	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.046	0.022	17.434	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.916	-0.962	21.160	-0.125	-0.125	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.071	-0.026	23.533	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.864	-0.899	19.518	-0.225	-0.225	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.029	0.000	21.829	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.029	-0.024	17.261	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.049	0.028	18.401	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.044	-0.022	19.236	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.871	-0.925	14.009	-0.150	-0.150	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.016	0.002	14.930	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.048	-0.010	16.889	0.027	0.027	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.000	0.001	17.931	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.002	0.007	18.337	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.029	-0.026	20.871	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.031	-0.028	18.701	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.828	-0.914	22.668	-0.116	-0.116	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.032	-0.017	18.854	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.023	0.020	21.457	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.020	0.021	24.269	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.890	0.936	22.902	0.070	0.070	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.932	-0.960	23.086	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.042	0.016	24.291	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.001	-0.003	15.572	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.831	0.904	19.423	0.030	0.030	0.000	0.000	0.000	0.000
74	A	74	MET	0	0.003	0.004	20.741	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.063	0.028	19.440	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.022	-0.010	16.500	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.793	-0.887	17.276	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.927	-0.951	19.911	-0.088	-0.088	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.014	-0.013	14.290	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.768	-0.841	13.741	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.047	-0.006	16.545	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.901	0.948	18.997	0.114	0.114	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.036	-0.042	13.871	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.024	0.037	13.653	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.019	-0.017	11.582	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.002	0.003	9.271	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.046	-0.028	5.744	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.013	-0.007	2.827	-0.924	-0.139	0.239	-0.158	-0.866	0.000
89	A	89	LEU	0	-0.005	0.013	5.609	0.086	0.086	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.023	-0.002	8.051	-0.099	-0.099	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.015	-0.019	10.307	0.078	0.078	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.019	-0.007	13.759	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.015	0.016	15.463	0.014	0.014	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.003	-0.004	18.961	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.038	-0.013	21.732	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.016	-0.016	25.472	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.040	0.024	27.804	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.055	-0.032	31.484	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.064	0.032	33.278	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.039	0.039	34.260	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.002	-0.012	32.290	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.911	-0.951	36.196	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.964	-0.983	39.056	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.101	-0.048	35.551	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.043	-0.043	37.599	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.001	-0.034	36.277	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.865	-0.921	35.152	-0.062	-0.062	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.795	-0.872	33.816	-0.080	-0.080	0.000	0.000	0.000	0.000
109	A	109	TRP	0	-0.029	-0.034	30.064	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.908	-0.953	30.268	-0.075	-0.075	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.026	-0.009	28.732	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.014	-0.021	27.374	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.002	0.006	25.763	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.006	0.013	24.965	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.003	-0.004	22.528	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.026	-0.017	21.428	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.006	0.003	20.504	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.009	-0.014	20.809	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.068	0.051	20.174	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.033	-0.013	15.235	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.008	0.002	16.734	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.016	-0.003	18.663	0.019	0.019	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.073	0.046	15.341	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.037	-0.036	13.264	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.058	-0.054	14.947	0.026	0.026	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.052	-0.031	16.632	0.026	0.026	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.022	0.003	11.831	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.001	0.011	11.201	0.021	0.021	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.015	-0.008	13.090	0.045	0.045	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.870	0.932	14.095	0.082	0.082	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.054	-0.009	7.803	0.041	0.041	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.030	-0.024	11.553	0.082	0.082	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.987	-0.990	13.194	0.113	0.113	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.885	0.905	12.246	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.071	-0.020	9.305	0.068	0.068	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.854	0.925	12.113	-0.129	-0.129	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.003	0.021	15.544	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.052	-0.021	13.851	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.954	-0.972	13.741	0.178	0.178	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.030	-0.025	6.763	-0.082	-0.082	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.888	0.933	6.731	-0.949	-0.949	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.079	0.053	3.929	0.080	0.265	0.001	-0.038	-0.147	0.000
143	A	143	GLY	0	0.035	0.001	2.890	-1.290	-0.426	0.133	-0.316	-0.681	-0.002
144	A	144	HIS	0	-0.018	-0.018	2.186	-3.503	-1.847	2.168	-1.088	-2.735	-0.007
145	A	145	VAL	0	-0.005	0.005	4.264	0.131	0.206	0.001	-0.023	-0.052	0.000
146	A	146	VAL	0	-0.005	-0.007	6.375	-0.115	-0.115	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.018	0.006	8.816	0.075	0.075	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.013	-0.012	12.631	-0.040	-0.040	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.018	0.010	14.965	0.044	0.044	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.015	-0.016	17.740	0.010	0.010	0.000	0.000	0.000	0.000
151	A	151	MET	0	0.049	0.037	20.060	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.035	0.031	22.152	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.074	-0.039	20.271	0.010	0.010	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.048	-0.050	18.830	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.007	0.016	24.189	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.015	-0.006	27.158	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.030	0.017	29.255	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.008	-0.003	32.538	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.018	0.012	33.465	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.052	-0.015	28.471	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.112	0.036	29.708	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.047	0.031	28.909	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.014	0.013	22.880	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.055	0.018	25.308	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.013	0.003	25.470	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.076	-0.043	23.560	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.859	0.940	19.075	0.216	0.216	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.031	0.019	20.606	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.024	0.005	21.626	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.022	0.012	16.422	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.875	0.951	16.979	0.152	0.152	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.042	0.030	17.450	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.022	-0.005	15.680	0.010	0.010	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.014	-0.025	13.011	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.831	-0.881	13.449	-0.225	-0.225	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.034	-0.028	15.418	0.024	0.024	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.034	-0.019	11.929	0.032	0.032	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.027	0.011	9.103	0.174	0.174	0.000	0.000	0.000	0.000
179	A	179	TYR	0	0.032	0.007	11.372	0.052	0.052	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.124	-0.046	13.927	0.069	0.069	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.037	0.000	10.212	0.079	0.079	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.053	0.043	8.858	0.089	0.089	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.851	0.925	9.529	0.016	0.016	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.028	-0.023	10.688	0.052	0.052	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.917	-0.965	5.832	2.009	2.009	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.068	-0.015	5.531	0.313	0.313	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.038	0.011	4.769	-0.079	-0.004	-0.001	-0.008	-0.066	0.000
188	A	188	VAL	0	-0.024	-0.009	5.676	0.197	0.197	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.014	-0.002	7.563	-0.117	-0.117	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.017	-0.007	9.211	0.068	0.068	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.012	-0.001	11.862	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.053	-0.033	13.475	0.056	0.056	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.008	0.019	16.452	0.012	0.012	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.065	0.024	18.812	0.022	0.022	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.027	0.002	22.088	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.009	0.016	20.154	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.818	0.920	22.775	0.183	0.183	0.000	0.000	0.000	0.000
198	A	227	ALA	0	0.012	-0.013	36.902	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	228	GLY	0	0.034	0.015	35.103	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	229	VAL	0	0.016	0.003	30.603	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	230	HIS	0	-0.084	-0.046	29.745	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	231	GLU	-1	-0.864	-0.922	29.102	-0.124	-0.124	0.000	0.000	0.000	0.000
203	A	232	PHE	0	-0.061	-0.034	28.539	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	233	GLY	0	0.013	0.018	25.467	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	234	MET	0	-0.050	-0.036	19.189	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	235	GLU	-1	-0.777	-0.883	20.577	-0.202	-0.202	0.000	0.000	0.000	0.000
207	A	236	PRO	0	0.030	0.009	17.897	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	237	ASP	-1	-0.766	-0.873	15.850	-0.358	-0.358	0.000	0.000	0.000	0.000
209	A	238	VAL	0	-0.044	-0.013	15.155	-0.043	-0.043	0.000	0.000	0.000	0.000
210	A	239	ILE	0	-0.019	-0.023	14.178	-0.042	-0.042	0.000	0.000	0.000	0.000
211	A	240	GLY	0	0.039	0.017	11.892	-0.063	-0.063	0.000	0.000	0.000	0.000
212	A	241	ALA	0	0.019	0.008	10.409	-0.114	-0.114	0.000	0.000	0.000	0.000
213	A	242	ARG	1	0.874	0.934	10.553	0.251	0.251	0.000	0.000	0.000	0.000
214	A	243	VAL	0	0.013	0.010	7.941	-0.090	-0.090	0.000	0.000	0.000	0.000
215	A	244	ILE	0	0.030	0.022	5.883	-0.268	-0.268	0.000	0.000	0.000	0.000
216	A	245	GLU	-1	-0.836	-0.878	5.778	-1.344	-1.344	0.000	0.000	0.000	0.000
217	A	246	ALA	0	0.022	-0.001	7.120	-0.216	-0.216	0.000	0.000	0.000	0.000
218	A	247	MET	0	-0.047	-0.018	2.937	-0.844	-0.019	0.253	-0.177	-0.900	0.001
219	A	248	LYS	1	0.812	0.912	2.728	-0.582	0.968	0.294	-0.568	-1.276	0.000
220	A	249	ALA	0	-0.046	-0.012	3.137	-1.717	-0.526	0.057	-0.662	-0.585	-0.007
221	A	250	ASN	0	-0.002	-0.001	4.288	0.233	0.409	-0.001	-0.014	-0.161	0.000
222	A	251	ARG	1	0.819	0.883	5.955	1.201	1.201	0.000	0.000	0.000	0.000
223	A	252	LEU	0	0.030	0.035	9.572	-0.075	-0.075	0.000	0.000	0.000	0.000
224	A	253	HIS	0	-0.036	-0.031	11.727	-0.035	-0.035	0.000	0.000	0.000	0.000
225	A	254	ILE	0	-0.010	-0.010	8.673	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	255	PHE	0	0.029	0.014	13.119	0.029	0.029	0.000	0.000	0.000	0.000
227	A	256	SER	0	-0.017	-0.021	15.187	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	257	HIS	0	0.000	0.013	16.512	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	258	PRO	0	-0.013	-0.011	20.323	0.000	0.000	0.000	0.000	0.000	0.000
230	A	259	ASP	-1	-0.881	-0.959	22.134	-0.189	-0.189	0.000	0.000	0.000	0.000
231	A	260	HIS	0	-0.003	-0.020	23.195	0.000	0.000	0.000	0.000	0.000	0.000
232	A	261	LYS	1	0.808	0.908	23.119	0.144	0.144	0.000	0.000	0.000	0.000
233	A	262	GLU	-1	-0.806	-0.906	25.054	-0.121	-0.121	0.000	0.000	0.000	0.000
234	A	263	GLU	-1	-0.825	-0.894	28.157	-0.126	-0.126	0.000	0.000	0.000	0.000
235	A	264	LEU	0	-0.015	-0.008	22.558	0.003	0.003	0.000	0.000	0.000	0.000
236	A	265	ARG	1	0.750	0.840	26.457	0.095	0.095	0.000	0.000	0.000	0.000
237	A	266	GLU	-1	-0.877	-0.935	28.283	-0.068	-0.068	0.000	0.000	0.000	0.000
238	A	267	VAL	0	0.021	0.014	28.675	0.005	0.005	0.000	0.000	0.000	0.000
239	A	268	PHE	0	-0.091	-0.066	23.026	0.001	0.001	0.000	0.000	0.000	0.000
240	A	269	ASP	-1	-0.799	-0.875	29.314	-0.068	-0.068	0.000	0.000	0.000	0.000
241	A	270	GLU	-1	-0.917	-0.954	32.444	-0.069	-0.069	0.000	0.000	0.000	0.000
242	A	271	ILE	0	-0.001	0.000	29.102	0.003	0.003	0.000	0.000	0.000	0.000
243	A	272	ILE	0	-0.100	-0.050	29.589	0.006	0.006	0.000	0.000	0.000	0.000
244	A	273	ALA	0	-0.025	-0.013	33.326	0.006	0.006	0.000	0.000	0.000	0.000
245	A	274	GLU	-1	-0.918	-0.944	34.740	-0.057	-0.057	0.000	0.000	0.000	0.000
246	A	275	TYR	0	-0.128	-0.051	31.374	0.006	0.006	0.000	0.000	0.000	0.000
247	A	276	GLN	0	-0.021	-0.010	37.552	0.003	0.003	0.000	0.000	0.000	0.000
248	A	277	ASP	-1	-0.928	-0.954	40.779	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	278	TYR	0	-0.075	-0.047	40.126	0.003	0.003	0.000	0.000	0.000	0.000
250	A	279	PRO	0	-0.012	-0.006	43.321	0.001	0.001	0.000	0.000	0.000	0.000
251	A	280	LYS	1	0.811	0.887	42.550	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	281	ASP	-1	-0.749	-0.823	41.965	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	282	PRO	0	0.018	-0.009	44.544	0.002	0.002	0.000	0.000	0.000	0.000
254	A	283	GLY	0	0.039	0.013	43.179	0.000	0.000	0.000	0.000	0.000	0.000
255	A	284	TYR	0	0.000	0.006	38.576	0.001	0.001	0.000	0.000	0.000	0.000
256	A	285	ASP	-1	-0.809	-0.898	39.258	0.006	0.006	0.000	0.000	0.000	0.000
257	A	286	GLN	0	0.004	-0.011	38.818	0.001	0.001	0.000	0.000	0.000	0.000
258	A	287	ARG	1	0.834	0.886	35.898	0.008	0.008	0.000	0.000	0.000	0.000
259	A	288	VAL	0	0.038	0.008	34.549	0.001	0.001	0.000	0.000	0.000	0.000
260	A	289	ALA	0	-0.022	0.003	33.824	0.002	0.002	0.000	0.000	0.000	0.000
261	A	290	PHE	0	0.001	0.000	31.719	0.005	0.005	0.000	0.000	0.000	0.000
262	A	291	GLU	-1	-0.791	-0.865	30.735	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	292	LYS	1	0.818	0.883	28.091	-0.034	-0.034	0.000	0.000	0.000	0.000
264	A	293	PHE	0	0.015	0.012	28.502	0.006	0.006	0.000	0.000	0.000	0.000
265	A	294	ARG	1	0.849	0.883	25.648	0.017	0.017	0.000	0.000	0.000	0.000
266	A	295	ALA	0	-0.049	-0.024	24.543	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	296	ASP	-1	-0.800	-0.871	23.829	0.038	0.038	0.000	0.000	0.000	0.000
268	A	297	SER	0	-0.003	0.008	21.748	0.007	0.007	0.000	0.000	0.000	0.000
269	A	298	PHE	0	0.017	0.002	18.285	0.010	0.010	0.000	0.000	0.000	0.000
270	A	299	ALA	0	-0.023	-0.026	18.965	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	300	GLU	-1	-0.790	-0.871	18.217	0.176	0.176	0.000	0.000	0.000	0.000
272	A	301	ALA	0	0.010	0.009	15.731	0.023	0.023	0.000	0.000	0.000	0.000
273	A	302	ARG	1	0.914	0.960	14.218	0.047	0.047	0.000	0.000	0.000	0.000
274	A	303	ARG	1	0.769	0.859	14.263	-0.204	-0.204	0.000	0.000	0.000	0.000
275	A	304	GLN	0	-0.073	-0.050	12.507	0.049	0.049	0.000	0.000	0.000	0.000
276	A	305	SER	0	-0.060	-0.027	10.010	0.079	0.079	0.000	0.000	0.000	0.000
277	A	306	ARG	1	0.936	1.001	9.527	-0.002	-0.002	0.000	0.000	0.000	0.000

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