FMO DATABASE

FMODB ID: 6GN1Z

Calculation Name: 5O01-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5O01

Chain ID: A

ChEMBL ID:

UniProt ID: A8Y5U5

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	254
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3093334.325903
FMO2-HF: Nuclear repulsion	2991733.012564
FMO2-HF: Total energy	-101601.313338
FMO2-MP2: Total energy	-101898.035213

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:2:ASP)

Summations of interaction energy for fragment #1(A:2: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.
-58.829	-55.836	0.052	-1.561	-1.484	0.009

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.914 / q_NPA : -0.959

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	4	ALA	0	0.020	-0.001	3.899	-6.663	-4.701	0.015	-1.180	-0.796	0.007
4	A	5	LEU	0	0.011	0.008	6.722	-2.980	-2.980	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.832	-0.931	3.723	34.903	35.686	0.035	-0.329	-0.489	0.002
6	A	7	ARG	1	0.907	0.962	3.929	-42.227	-41.979	0.002	-0.052	-0.199	0.000
7	A	8	GLN	0	-0.028	-0.027	6.472	-3.467	-3.467	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.064	0.046	8.775	-2.902	-2.902	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.003	0.021	7.975	-2.723	-2.723	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.039	-0.033	9.960	-2.192	-2.192	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.018	0.019	12.113	-1.552	-1.552	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.031	-0.035	12.648	-1.498	-1.498	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.934	0.983	10.209	-22.620	-22.620	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.066	0.024	15.818	-1.116	-1.116	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.017	-0.005	17.811	-0.951	-0.951	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.885	-0.931	16.749	15.058	15.058	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.960	-0.981	18.341	14.255	14.255	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.016	0.005	21.808	-0.684	-0.684	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.863	0.914	19.533	-14.294	-14.294	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.793	0.882	19.935	-14.258	-14.258	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.006	-0.007	25.870	-0.524	-0.524	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.009	0.014	27.727	-0.401	-0.401	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.051	-0.031	25.864	-0.159	-0.159	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.057	-0.025	30.112	-0.242	-0.242	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.830	-0.916	31.807	8.529	8.529	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.003	-0.014	32.788	0.135	0.135	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.009	0.012	33.828	0.038	0.038	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.841	0.935	30.043	-9.581	-9.581	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.023	0.003	29.889	0.400	0.400	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.021	0.004	29.262	0.330	0.330	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.062	0.026	26.976	0.277	0.277	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.023	-0.010	23.782	0.538	0.538	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.015	0.008	24.338	0.574	0.574	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.918	-0.952	24.702	11.582	11.582	0.000	0.000	0.000	0.000
35	A	36	GLN	0	0.016	0.036	20.478	1.224	1.224	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.010	-0.015	20.023	0.884	0.884	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.046	-0.026	20.561	0.588	0.588	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.026	0.025	16.773	0.563	0.563	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.023	-0.017	14.290	1.102	1.102	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.024	-0.020	16.476	0.851	0.851	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.836	-0.923	18.588	15.108	15.108	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.087	-0.035	12.524	0.853	0.853	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.842	0.895	11.117	-22.029	-22.029	0.000	0.000	0.000	0.000
44	A	45	GLN	0	0.011	-0.008	15.710	-0.333	-0.333	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.882	0.966	13.217	-21.606	-21.606	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.881	-0.928	11.143	25.273	25.273	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.017	0.017	13.806	0.097	0.097	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.832	-0.896	15.513	16.470	16.470	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.062	0.002	17.317	-0.266	-0.266	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.983	0.990	20.872	-12.889	-12.889	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.863	0.933	14.287	-20.247	-20.247	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.043	0.028	19.637	-0.306	-0.306	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.818	-0.893	20.745	10.801	10.801	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.082	-0.057	22.132	-0.665	-0.665	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.022	0.022	18.217	-0.364	-0.364	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.068	0.021	22.902	-0.497	-0.497	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.874	0.926	25.917	-11.095	-11.095	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.850	-0.898	23.554	12.304	12.304	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.007	-0.012	26.407	-0.379	-0.379	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.023	-0.001	28.118	-0.368	-0.368	0.000	0.000	0.000	0.000
61	A	62	PHE	0	-0.008	-0.012	29.506	-0.265	-0.265	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.811	0.866	28.455	-10.350	-10.350	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.003	-0.001	32.096	-0.277	-0.277	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.009	-0.020	34.161	-0.190	-0.190	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.811	-0.849	33.664	9.053	9.053	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.044	0.005	35.459	-0.174	-0.174	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.962	0.967	38.314	-7.614	-7.614	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.930	0.975	41.331	-7.185	-7.185	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.021	-0.023	39.365	0.211	0.211	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.816	-0.913	37.309	8.159	8.159	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.040	0.006	38.071	0.226	0.226	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.787	-0.864	37.277	8.609	8.609	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.008	0.007	31.797	0.289	0.289	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.015	-0.007	33.672	0.322	0.322	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.023	-0.009	34.688	0.149	0.149	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.041	0.018	32.972	0.139	0.139	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.007	0.012	29.395	0.353	0.353	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.010	-0.011	30.371	0.273	0.273	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.039	-0.027	31.938	0.130	0.130	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.019	0.007	25.944	0.212	0.212	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.033	-0.012	27.372	0.397	0.397	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.010	0.003	28.816	0.174	0.174	0.000	0.000	0.000	0.000
83	A	84	HIS	0	-0.006	-0.003	26.018	0.475	0.475	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.001	0.017	22.810	0.296	0.296	0.000	0.000	0.000	0.000
85	A	86	TYR	0	-0.085	-0.092	25.893	0.212	0.212	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.866	-0.941	28.431	10.845	10.845	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.887	0.953	22.633	-13.194	-13.194	0.000	0.000	0.000	0.000
88	A	89	TRP	0	-0.063	-0.023	24.401	0.245	0.245	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.029	0.016	25.405	0.069	0.069	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.821	0.925	27.463	-11.362	-11.362	0.000	0.000	0.000	0.000
91	A	92	MET	0	0.040	0.014	30.788	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.882	-0.954	33.561	8.446	8.446	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.785	0.897	31.492	-9.396	-9.396	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.010	0.001	31.631	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.009	0.006	33.171	-0.089	-0.089	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.765	-0.866	36.298	8.686	8.686	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.035	-0.035	32.444	-0.085	-0.085	0.000	0.000	0.000	0.000
98	A	99	TYR	0	0.063	0.021	31.665	0.025	0.025	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.805	-0.895	36.473	7.420	7.420	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.043	-0.013	36.673	-0.196	-0.196	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.004	-0.004	35.919	-0.120	-0.120	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.014	-0.012	37.983	-0.134	-0.134	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.807	0.911	41.215	-7.107	-7.107	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.005	0.002	38.272	-0.147	-0.147	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.014	-0.023	40.331	-0.131	-0.131	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.005	0.015	42.829	-0.121	-0.121	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.860	-0.917	45.638	6.705	6.705	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.083	-0.044	44.233	-0.141	-0.141	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.009	-0.021	46.150	-0.080	-0.080	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.037	-0.012	40.984	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.801	-0.909	43.636	7.046	7.046	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.862	-0.890	45.161	6.603	6.603	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.015	-0.019	40.923	0.108	0.108	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.788	-0.879	37.016	8.495	8.495	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.834	0.896	33.942	-8.700	-8.700	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.007	0.013	37.223	0.157	0.157	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.072	0.054	40.076	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.025	-0.029	33.866	0.090	0.090	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.030	-0.016	35.425	0.150	0.150	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.827	0.924	37.080	-7.055	-7.055	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.078	0.040	35.938	-0.218	-0.218	0.000	0.000	0.000	0.000
122	A	123	ASN	0	-0.047	-0.030	32.136	-0.128	-0.128	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.019	-0.005	35.855	0.100	0.100	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.014	0.013	38.054	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.028	-0.005	34.912	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.002	0.004	33.012	0.033	0.033	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.012	-0.008	36.949	-0.090	-0.090	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.949	0.991	38.707	-8.420	-8.420	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.055	-0.031	33.269	-0.087	-0.087	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.061	-0.032	38.317	-0.079	-0.079	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.830	0.921	40.444	-7.674	-7.674	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.940	0.971	42.887	-7.605	-7.605	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.050	0.027	45.106	0.109	0.109	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.829	-0.920	46.596	6.641	6.641	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.799	0.886	44.123	-7.200	-7.200	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.016	-0.003	42.830	0.069	0.069	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.828	-0.900	44.142	6.513	6.513	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.019	0.018	46.903	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.037	0.007	42.666	0.020	0.020	0.000	0.000	0.000	0.000
140	A	141	TYR	0	0.025	0.001	38.463	0.097	0.097	0.000	0.000	0.000	0.000
141	A	142	CYS	0	-0.047	-0.017	43.995	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.837	-0.911	45.707	6.862	6.862	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.043	-0.019	41.415	0.015	0.015	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.024	-0.017	43.440	0.052	0.052	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.844	-0.903	45.380	6.298	6.298	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.047	-0.024	43.650	-0.056	-0.056	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.010	-0.024	38.115	0.070	0.070	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.114	-0.065	43.956	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.738	0.840	47.318	-6.497	-6.497	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.078	-0.014	42.343	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.812	-0.861	40.900	7.949	7.949	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.013	-0.005	44.346	-0.156	-0.156	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.727	-0.867	45.895	6.762	6.762	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.073	-0.026	46.009	0.144	0.144	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.072	0.034	41.467	0.125	0.125	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.090	0.031	37.171	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.736	0.811	36.551	-8.252	-8.252	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.039	0.036	39.324	0.017	0.017	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.001	0.006	40.838	-0.054	-0.054	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.015	-0.018	36.311	-0.044	-0.044	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.004	0.019	39.230	0.058	0.058	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.031	-0.031	41.445	-0.141	-0.141	0.000	0.000	0.000	0.000
163	A	164	ASN	0	0.031	0.006	38.102	-0.138	-0.138	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.068	-0.050	36.907	0.055	0.055	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.056	0.025	40.538	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.040	0.025	43.978	-0.129	-0.129	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.054	-0.034	39.109	-0.090	-0.090	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.022	-0.005	42.377	0.023	0.023	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.041	-0.054	43.796	-0.064	-0.064	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.026	-0.014	43.524	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.108	-0.058	42.669	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	173	HIS	0	-0.039	-0.017	44.191	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.013	-0.010	47.975	-0.105	-0.105	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.802	-0.866	49.909	6.005	6.005	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.023	-0.015	50.599	0.109	0.109	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.873	-0.930	51.533	5.930	5.930	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.876	0.917	51.257	-6.029	-6.029	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.017	-0.006	47.306	0.109	0.109	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.053	-0.027	48.034	0.117	0.117	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.001	0.001	49.908	0.052	0.052	0.000	0.000	0.000	0.000
181	A	182	MET	0	-0.037	-0.004	46.405	0.066	0.066	0.000	0.000	0.000	0.000
182	A	183	HIS	0	0.038	0.006	41.702	0.119	0.119	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.843	-0.873	45.996	6.409	6.409	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.910	0.958	48.208	-6.298	-6.298	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.015	0.011	42.775	0.048	0.048	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.042	-0.026	43.986	0.119	0.119	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.013	-0.014	45.339	0.050	0.050	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.041	-0.009	43.133	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.832	0.893	37.048	-8.457	-8.457	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.058	-0.030	41.734	0.068	0.068	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.083	-0.035	44.184	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.030	-0.012	40.133	-0.050	-0.050	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.024	0.002	39.803	0.252	0.252	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.845	-0.915	36.865	8.263	8.263	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.004	-0.012	33.212	0.087	0.087	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.072	-0.038	33.129	0.228	0.228	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.041	-0.029	34.857	-0.109	-0.109	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.820	-0.884	31.214	10.272	10.272	0.000	0.000	0.000	0.000
199	A	200	PRO	0	0.038	0.000	32.898	-0.215	-0.215	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.037	-0.026	31.690	-0.240	-0.240	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.762	-0.867	33.690	9.079	9.079	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.002	0.015	35.668	-0.273	-0.273	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.091	-0.062	35.524	-0.170	-0.170	0.000	0.000	0.000	0.000
204	A	205	GLN	0	0.039	0.012	35.007	-0.261	-0.261	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.038	0.028	37.769	-0.166	-0.166	0.000	0.000	0.000	0.000
206	A	207	PHE	0	-0.005	-0.002	41.165	-0.238	-0.238	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.006	-0.009	36.752	-0.152	-0.152	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.043	-0.026	38.694	-0.124	-0.124	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.028	0.008	42.336	-0.160	-0.160	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.016	0.004	44.506	-0.187	-0.187	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.043	-0.022	43.260	-0.165	-0.165	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.033	0.018	45.377	-0.133	-0.133	0.000	0.000	0.000	0.000
213	A	214	TYR	0	0.002	-0.058	48.058	-0.120	-0.120	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.911	0.958	45.554	-7.263	-7.263	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.057	-0.029	49.002	-0.104	-0.104	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.010	0.014	50.814	-0.106	-0.106	0.000	0.000	0.000	0.000
217	A	218	GLY	0	-0.015	0.005	53.355	-0.133	-0.133	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.857	-0.925	53.773	5.939	5.939	0.000	0.000	0.000	0.000
219	A	220	PHE	0	0.002	-0.033	51.275	0.151	0.151	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.008	0.010	51.319	0.196	0.196	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.940	0.982	50.646	-6.254	-6.254	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.019	0.012	48.284	0.162	0.162	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.824	-0.922	45.903	7.465	7.465	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.022	0.004	46.745	0.154	0.154	0.000	0.000	0.000	0.000
225	A	226	CYS	0	-0.106	-0.040	45.278	0.111	0.111	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.058	0.013	41.862	0.241	0.241	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.778	-0.866	42.008	7.528	7.528	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.874	0.945	42.436	-6.873	-6.873	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.042	0.026	39.076	0.154	0.154	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.801	0.897	38.065	-7.335	-7.335	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.817	0.879	37.936	-7.123	-7.123	0.000	0.000	0.000	0.000
232	A	233	ILE	0	0.009	0.020	36.328	0.107	0.107	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.970	0.966	29.557	-10.230	-10.230	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.027	0.001	33.344	0.299	0.299	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.034	-0.024	34.550	0.182	0.182	0.000	0.000	0.000	0.000
236	A	237	MET	0	-0.040	-0.003	31.622	0.103	0.103	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.017	-0.008	29.414	0.465	0.465	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.015	0.010	31.013	0.177	0.177	0.000	0.000	0.000	0.000
239	A	240	TYR	0	-0.023	-0.015	33.131	0.137	0.137	0.000	0.000	0.000	0.000
240	A	241	HIS	0	0.040	0.009	31.120	-0.261	-0.261	0.000	0.000	0.000	0.000
241	A	242	PRO	0	-0.025	0.004	34.701	0.062	0.062	0.000	0.000	0.000	0.000
242	A	243	ASN	0	0.024	0.007	34.271	0.055	0.055	0.000	0.000	0.000	0.000
243	A	244	PRO	0	-0.004	0.014	36.640	-0.132	-0.132	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.922	0.948	37.200	-8.324	-8.324	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.970	0.971	40.436	-7.202	-7.202	0.000	0.000	0.000	0.000
246	A	247	SER	0	0.023	0.021	39.821	-0.132	-0.132	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.002	0.005	37.708	0.123	0.123	0.000	0.000	0.000	0.000
248	A	249	SER	0	0.016	-0.001	32.881	0.012	0.012	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.008	0.009	29.448	-0.130	-0.130	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.002	0.000	30.617	0.266	0.266	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.010	-0.012	24.091	0.111	0.111	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.850	-0.909	27.135	11.038	11.038	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.913	0.939	24.207	-12.243	-12.243	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.038	-0.004	23.261	0.284	0.284	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)