FMO DATABASE

FMODB ID: 49Q5N

Calculation Name: 5Y0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5Y0W

Chain ID: A

ChEMBL ID:

UniProt ID: P03518

Base Structure: X-ray

Registration Date: 2023-06-22

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	307
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4496370.469739
FMO2-HF: Nuclear repulsion	4369682.570952
FMO2-HF: Total energy	-126687.898787
FMO2-MP2: Total energy	-127042.550913

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:GLU)

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

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.
-73.615	-62.047	16.107	-11.778	-15.896	0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.928 / q_NPA : -0.975

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	PRO	0	0.001	-0.007	3.436	-6.928	-4.735	0.086	-0.959	-1.321	0.006
4	A	4	HIS	0	0.010	0.030	2.851	-11.209	-8.575	0.383	-1.267	-1.751	0.013
5	A	5	LEU	0	0.094	0.058	2.484	-8.688	-6.286	1.059	-1.444	-2.016	0.013
6	A	6	ARG	1	0.773	0.880	4.916	-25.206	-25.110	-0.001	-0.003	-0.090	0.000
7	A	7	ASN	0	-0.078	-0.056	6.089	-3.985	-3.985	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.773	0.866	6.692	-28.006	-28.006	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.041	0.041	8.221	-1.309	-1.309	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.004	-0.012	10.663	-0.890	-0.890	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.919	0.962	13.913	-13.224	-13.224	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.070	0.045	13.515	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.003	-0.011	14.128	0.182	0.182	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.029	-0.035	13.405	0.242	0.242	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.076	0.030	17.302	-0.173	-0.173	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.056	0.031	21.050	0.054	0.054	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.789	-0.903	23.797	11.033	11.033	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.063	-0.005	26.772	-0.277	-0.277	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.030	-0.017	25.709	-0.254	-0.254	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.071	0.048	25.399	0.300	0.300	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.027	-0.028	26.002	0.421	0.421	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.794	-0.900	21.143	13.955	13.955	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.818	-0.930	21.831	12.892	12.892	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.093	-0.035	21.378	0.327	0.327	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.019	-0.005	18.102	0.150	0.150	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.051	0.010	15.645	0.085	0.085	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.866	0.968	17.944	-11.752	-11.752	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.014	0.013	14.898	-0.761	-0.761	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.022	-0.017	11.514	-0.462	-0.462	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.022	0.015	11.402	0.665	0.665	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.027	-0.048	7.068	-1.019	-1.019	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.076	-0.030	11.501	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.044	0.020	15.162	-0.253	-0.253	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.048	-0.018	15.736	1.031	1.031	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.019	-0.003	16.708	0.715	0.715	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.019	0.016	18.083	-0.295	-0.295	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.022	-0.015	8.668	0.069	0.069	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.731	-0.864	12.828	20.592	20.592	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.019	-0.020	13.128	1.010	1.010	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.040	-0.020	10.920	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.013	0.007	7.124	2.066	2.066	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.977	-0.960	9.827	19.407	19.407	0.000	0.000	0.000	0.000
43	A	44	LYS	1	1.007	0.994	9.859	-23.301	-23.301	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.024	-0.005	11.023	-2.238	-2.238	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.888	0.935	13.161	-18.641	-18.641	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.033	-0.020	11.357	1.144	1.144	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.042	0.034	9.801	2.169	2.169	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.037	-0.007	8.815	3.179	3.179	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.023	-0.023	8.593	2.968	2.968	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.042	-0.051	6.038	3.411	3.411	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.023	0.005	4.300	12.057	12.264	-0.001	-0.008	-0.198	0.000
52	A	53	TYR	0	-0.022	0.002	5.632	2.493	2.493	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.065	0.042	3.580	-5.687	-5.104	0.012	-0.185	-0.410	0.001
54	A	55	HIS	0	0.006	-0.008	1.917	-2.445	-3.330	9.244	-3.964	-4.395	-0.024
55	A	56	HIS	0	-0.043	-0.009	5.413	-2.538	-2.538	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.775	0.886	8.846	-18.951	-18.951	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.023	0.010	11.747	-0.683	-0.683	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.033	-0.003	13.478	-0.781	-0.781	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.032	-0.030	17.141	-0.761	-0.761	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.690	-0.809	12.066	22.709	22.709	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.010	-0.002	16.377	-0.561	-0.561	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.028	-0.012	17.738	-0.703	-0.703	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.087	-0.036	19.639	-0.769	-0.769	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.841	-0.918	16.361	16.405	16.405	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.114	-0.059	19.839	-0.397	-0.397	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.007	0.011	16.805	-0.251	-0.251	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.038	-0.021	19.869	-0.291	-0.291	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.047	0.029	22.378	-0.134	-0.134	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.869	0.897	25.489	-10.563	-10.563	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.009	-0.041	27.135	-0.251	-0.251	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.881	-0.933	29.584	8.599	8.599	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.051	-0.026	33.320	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	74	PRO	0	-0.038	-0.012	29.975	0.205	0.205	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.034	-0.022	29.292	0.400	0.400	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.006	0.003	31.185	-0.221	-0.221	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.825	-0.932	32.944	8.780	8.780	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.015	-0.024	31.887	-0.204	-0.204	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.015	-0.009	36.135	-0.129	-0.129	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.058	-0.007	39.222	-0.208	-0.208	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.016	0.001	41.583	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	82	HIS	0	-0.019	-0.015	39.325	-0.209	-0.209	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.078	0.055	37.726	0.124	0.124	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.011	-0.035	36.358	0.384	0.384	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.031	0.001	34.982	0.091	0.091	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.003	0.029	32.319	0.322	0.322	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.992	0.982	33.711	-8.726	-8.726	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.831	-0.936	29.726	10.615	10.615	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.911	0.966	27.206	-10.745	-10.745	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.008	-0.003	29.755	0.198	0.198	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.069	-0.016	29.597	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	93	MET	0	-0.019	0.005	23.795	0.165	0.165	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.928	0.969	26.299	-11.253	-11.253	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.040	-0.035	23.757	0.497	0.497	0.000	0.000	0.000	0.000
94	A	96	HIS	0	0.012	-0.012	22.765	-0.515	-0.515	0.000	0.000	0.000	0.000
95	A	97	CYS	0	-0.155	-0.067	22.773	1.043	1.043	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.007	-0.008	21.272	-0.363	-0.363	0.000	0.000	0.000	0.000
97	A	99	ASN	0	0.056	0.033	24.522	-0.264	-0.264	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.892	-0.948	26.002	11.369	11.369	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.096	-0.075	20.008	0.171	0.171	0.000	0.000	0.000	0.000
100	A	102	GLN	0	0.009	0.008	26.811	-0.120	-0.120	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.030	-0.045	25.326	-0.439	-0.439	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.047	0.018	23.828	0.422	0.422	0.000	0.000	0.000	0.000
103	A	105	HIS	0	0.001	0.037	18.580	-1.162	-1.162	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.018	-0.018	21.864	0.546	0.546	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.028	0.019	20.257	-0.448	-0.448	0.000	0.000	0.000	0.000
106	A	108	ASN	0	0.048	0.033	23.317	0.038	0.038	0.000	0.000	0.000	0.000
107	A	109	ASN	0	0.015	0.012	26.537	0.464	0.464	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.924	-0.989	28.778	9.901	9.901	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.004	0.024	25.036	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.825	0.932	24.741	-10.065	-10.065	0.000	0.000	0.000	0.000
111	A	113	MET	0	0.010	0.012	22.404	0.414	0.414	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.009	0.004	24.801	-0.476	-0.476	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.027	-0.029	25.717	0.459	0.459	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.002	0.013	27.461	-0.484	-0.484	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.965	0.958	28.654	-9.656	-9.656	0.000	0.000	0.000	0.000
116	A	118	CYS	0	0.039	0.074	31.145	0.046	0.046	0.000	0.000	0.000	0.000
117	A	119	PRO	0	0.045	0.021	33.377	0.157	0.157	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.008	-0.022	34.622	0.192	0.192	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.939	0.950	34.487	-8.123	-8.123	0.000	0.000	0.000	0.000
120	A	122	TYR	0	-0.004	0.005	34.664	-0.250	-0.250	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.794	-0.889	30.575	10.231	10.231	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.009	-0.017	27.364	-0.260	-0.260	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.017	-0.011	29.900	0.107	0.107	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.766	-0.886	28.181	10.289	10.289	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.849	-0.918	27.360	10.317	10.317	0.000	0.000	0.000	0.000
126	A	129	ASN	0	-0.008	-0.014	28.833	0.146	0.146	0.000	0.000	0.000	0.000
127	A	130	PHE	0	0.020	0.005	32.141	-0.321	-0.321	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.795	0.897	32.005	-9.867	-9.867	0.000	0.000	0.000	0.000
129	A	133	GLN	0	-0.024	-0.007	35.630	0.231	0.231	0.000	0.000	0.000	0.000
130	A	134	MET	0	-0.013	0.016	33.658	0.104	0.104	0.000	0.000	0.000	0.000
131	A	135	THR	0	0.018	0.002	34.132	-0.178	-0.178	0.000	0.000	0.000	0.000
132	A	136	GLY	0	0.022	0.039	33.054	-0.091	-0.091	0.000	0.000	0.000	0.000
133	A	137	ALA	0	-0.022	-0.028	33.764	-0.190	-0.190	0.000	0.000	0.000	0.000
134	A	138	SER	0	-0.049	-0.029	28.719	0.062	0.062	0.000	0.000	0.000	0.000
135	A	139	LEU	0	0.034	0.024	29.295	0.021	0.021	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.913	0.959	22.610	-13.023	-13.023	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.799	0.886	24.342	-12.089	-12.089	0.000	0.000	0.000	0.000
138	A	142	GLY	0	0.045	0.029	21.701	-0.135	-0.135	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.038	-0.033	21.566	-0.942	-0.942	0.000	0.000	0.000	0.000
140	A	144	TYR	0	0.043	0.004	18.785	1.034	1.034	0.000	0.000	0.000	0.000
141	A	145	PRO	0	-0.030	0.000	16.414	-0.673	-0.673	0.000	0.000	0.000	0.000
142	A	146	LEU	0	0.026	-0.003	18.915	0.283	0.283	0.000	0.000	0.000	0.000
143	A	147	GLN	0	-0.093	-0.050	18.655	-0.123	-0.123	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.811	-0.905	12.535	24.380	24.380	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.014	-0.016	13.737	-0.663	-0.663	0.000	0.000	0.000	0.000
146	A	150	PHE	0	0.038	0.030	10.712	1.397	1.397	0.000	0.000	0.000	0.000
147	A	151	CYS	0	-0.055	-0.021	12.701	-1.023	-1.023	0.000	0.000	0.000	0.000
148	A	152	GLN	0	-0.024	-0.031	12.988	2.245	2.245	0.000	0.000	0.000	0.000
149	A	153	SER	0	0.056	0.038	15.088	-1.112	-1.112	0.000	0.000	0.000	0.000
150	A	154	SER	0	-0.057	-0.069	18.070	0.295	0.295	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.811	-0.918	20.756	11.727	11.727	0.000	0.000	0.000	0.000
152	A	156	ASP	-1	-0.878	-0.916	23.238	11.771	11.771	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.807	-0.901	24.948	10.200	10.200	0.000	0.000	0.000	0.000
154	A	158	GLY	0	0.032	-0.014	27.122	0.086	0.086	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.024	-0.016	28.080	-0.115	-0.115	0.000	0.000	0.000	0.000
156	A	160	LYS	1	0.847	0.929	31.376	-9.250	-9.250	0.000	0.000	0.000	0.000
157	A	161	LEU	0	-0.014	0.010	26.213	-0.160	-0.160	0.000	0.000	0.000	0.000
158	A	162	LYS	1	0.972	0.966	30.025	-9.013	-9.013	0.000	0.000	0.000	0.000
159	A	163	THR	0	-0.004	-0.005	28.974	0.212	0.212	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.879	0.950	29.621	-9.706	-9.706	0.000	0.000	0.000	0.000
161	A	165	MET	0	0.034	0.029	27.348	0.265	0.265	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.892	0.919	31.022	-10.036	-10.036	0.000	0.000	0.000	0.000
163	A	167	GLY	0	0.026	0.023	33.600	0.035	0.035	0.000	0.000	0.000	0.000
164	A	168	VAL	0	-0.005	0.011	31.099	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	169	CYS	0	-0.079	-0.046	34.539	-0.064	-0.064	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.907	-0.979	34.664	8.382	8.382	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.034	0.032	28.088	0.142	0.142	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.051	0.028	29.571	0.116	0.116	0.000	0.000	0.000	0.000
169	A	173	VAL	0	-0.054	-0.034	30.388	-0.381	-0.381	0.000	0.000	0.000	0.000
170	A	174	GLN	0	-0.065	-0.017	29.003	-0.445	-0.445	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.053	0.030	33.380	0.051	0.051	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.077	-0.034	32.010	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.830	0.895	36.369	-8.305	-8.305	0.000	0.000	0.000	0.000
174	A	178	LYS	1	0.947	0.979	39.868	-7.248	-7.248	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.830	-0.907	42.876	6.741	6.741	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.041	-0.003	44.924	-0.085	-0.085	0.000	0.000	0.000	0.000
177	A	182	GLN	0	0.001	-0.003	44.095	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.012	-0.013	38.921	0.127	0.127	0.000	0.000	0.000	0.000
179	A	184	SER	0	-0.031	-0.006	35.548	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.011	-0.015	34.702	0.067	0.067	0.000	0.000	0.000	0.000
181	A	186	ALA	0	0.005	0.005	30.653	-0.053	-0.053	0.000	0.000	0.000	0.000
182	A	187	HIS	0	0.018	0.014	27.421	0.300	0.300	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.817	-0.913	25.806	11.176	11.176	0.000	0.000	0.000	0.000
184	A	189	VAL	0	-0.045	-0.025	19.121	0.003	0.003	0.000	0.000	0.000	0.000
185	A	190	VAL	0	0.005	0.001	22.113	0.189	0.189	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.019	0.018	19.238	0.283	0.283	0.000	0.000	0.000	0.000
187	A	192	PHE	0	-0.047	-0.036	19.788	-0.910	-0.910	0.000	0.000	0.000	0.000
188	A	193	ALA	0	0.044	0.019	19.831	0.938	0.938	0.000	0.000	0.000	0.000
189	A	194	VAL	0	-0.003	0.009	20.894	-0.824	-0.824	0.000	0.000	0.000	0.000
190	A	195	PHE	0	0.040	0.003	21.425	0.676	0.676	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.980	1.012	23.776	-11.196	-11.196	0.000	0.000	0.000	0.000
192	A	197	ASN	0	-0.073	-0.029	25.859	-0.182	-0.182	0.000	0.000	0.000	0.000
193	A	198	SER	0	-0.045	-0.039	26.401	-0.240	-0.240	0.000	0.000	0.000	0.000
194	A	199	LYS	1	0.982	1.003	28.078	-9.547	-9.547	0.000	0.000	0.000	0.000
195	A	200	LYS	1	0.863	0.949	23.829	-12.252	-12.252	0.000	0.000	0.000	0.000
196	A	201	VAL	0	-0.025	0.004	25.012	-0.577	-0.577	0.000	0.000	0.000	0.000
197	A	202	TYR	0	-0.011	-0.024	24.534	0.390	0.390	0.000	0.000	0.000	0.000
198	A	203	LEU	0	0.016	-0.011	21.544	-0.443	-0.443	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.849	-0.927	24.794	11.088	11.088	0.000	0.000	0.000	0.000
200	A	205	LYS	1	0.903	0.940	22.244	-12.377	-12.377	0.000	0.000	0.000	0.000
201	A	206	LEU	0	0.025	0.016	15.447	-0.349	-0.349	0.000	0.000	0.000	0.000
202	A	207	ASP	-1	-0.875	-0.927	18.907	15.666	15.666	0.000	0.000	0.000	0.000
203	A	208	LEU	0	-0.002	-0.010	13.591	-0.693	-0.693	0.000	0.000	0.000	0.000
204	A	209	LYS	1	0.943	0.991	15.493	-15.059	-15.059	0.000	0.000	0.000	0.000
205	A	210	THR	0	0.025	-0.018	10.360	-0.887	-0.887	0.000	0.000	0.000	0.000
206	A	211	GLU	-1	-0.989	-0.961	13.564	16.103	16.103	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.885	-0.953	8.580	30.720	30.720	0.000	0.000	0.000	0.000
208	A	213	ASN	0	0.010	0.003	11.720	-1.082	-1.082	0.000	0.000	0.000	0.000
209	A	214	LEU	0	0.044	0.017	11.834	1.275	1.275	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.029	-0.018	13.596	-1.081	-1.081	0.000	0.000	0.000	0.000
211	A	216	PRO	0	0.017	-0.014	12.373	1.143	1.143	0.000	0.000	0.000	0.000
212	A	217	ASP	-1	-0.812	-0.917	11.181	20.499	20.499	0.000	0.000	0.000	0.000
213	A	218	SER	0	-0.050	-0.014	8.471	2.129	2.129	0.000	0.000	0.000	0.000
214	A	219	PHE	0	-0.048	-0.014	7.087	1.429	1.429	0.000	0.000	0.000	0.000
215	A	220	VAL	0	-0.018	0.021	4.064	-0.279	-0.141	0.000	-0.022	-0.116	0.000
216	A	221	CYS	0	-0.067	-0.038	7.162	0.538	0.538	0.000	0.000	0.000	0.000
217	A	222	PHE	0	0.001	0.001	7.103	-0.517	-0.517	0.000	0.000	0.000	0.000
218	A	223	GLU	-1	-0.866	-0.945	11.434	14.018	14.018	0.000	0.000	0.000	0.000
219	A	224	HIS	0	0.040	0.017	14.814	0.844	0.844	0.000	0.000	0.000	0.000
220	A	225	LYN	0	-0.013	-0.013	17.114	-0.570	-0.570	0.000	0.000	0.000	0.000
221	A	226	GLY	0	-0.023	-0.019	18.943	-0.070	-0.070	0.000	0.000	0.000	0.000
222	A	227	GLN	0	0.007	-0.004	22.569	0.029	0.029	0.000	0.000	0.000	0.000
223	A	228	TYR	0	0.014	-0.008	22.595	0.332	0.332	0.000	0.000	0.000	0.000
224	A	229	LYS	1	0.887	0.953	19.358	-13.807	-13.807	0.000	0.000	0.000	0.000
225	A	230	GLY	0	0.004	0.018	21.906	0.046	0.046	0.000	0.000	0.000	0.000
226	A	231	THR	0	-0.011	-0.003	18.735	0.071	0.071	0.000	0.000	0.000	0.000
227	A	232	ILE	0	-0.050	-0.015	13.349	0.260	0.260	0.000	0.000	0.000	0.000
228	A	233	ASP	-1	-0.916	-0.970	14.469	16.519	16.519	0.000	0.000	0.000	0.000
229	A	234	SER	0	-0.029	-0.014	9.029	1.147	1.147	0.000	0.000	0.000	0.000
230	A	235	GLY	0	0.028	0.041	10.661	0.614	0.614	0.000	0.000	0.000	0.000
231	A	236	GLN	0	0.012	0.002	8.700	-0.260	-0.260	0.000	0.000	0.000	0.000
232	A	237	THR	0	0.004	-0.014	10.407	0.021	0.021	0.000	0.000	0.000	0.000
233	A	238	LYS	1	0.898	0.935	13.498	-14.276	-14.276	0.000	0.000	0.000	0.000
234	A	239	ARG	1	0.980	1.030	12.139	-19.568	-19.568	0.000	0.000	0.000	0.000
235	A	240	GLU	-1	-0.891	-0.954	14.827	14.504	14.504	0.000	0.000	0.000	0.000
236	A	241	LEU	0	-0.001	0.014	9.904	-0.575	-0.575	0.000	0.000	0.000	0.000
237	A	242	LYS	1	0.903	0.951	13.701	-13.911	-13.911	0.000	0.000	0.000	0.000
238	A	243	SER	0	0.031	-0.004	11.206	0.913	0.913	0.000	0.000	0.000	0.000
239	A	244	PHE	0	-0.018	-0.021	12.094	-1.701	-1.701	0.000	0.000	0.000	0.000
240	A	245	ASP	-1	-0.826	-0.898	12.887	16.372	16.372	0.000	0.000	0.000	0.000
241	A	246	ILE	0	0.075	0.014	11.417	-0.901	-0.901	0.000	0.000	0.000	0.000
242	A	247	SER	0	-0.067	-0.033	14.623	-0.759	-0.759	0.000	0.000	0.000	0.000
243	A	248	GLN	0	-0.059	-0.026	17.544	-1.435	-1.435	0.000	0.000	0.000	0.000
244	A	249	CYS	0	-0.047	-0.015	15.424	-0.169	-0.169	0.000	0.000	0.000	0.000
245	A	250	PRO	0	0.023	0.030	18.261	0.089	0.089	0.000	0.000	0.000	0.000
246	A	251	LYS	1	0.943	0.971	18.167	-13.793	-13.793	0.000	0.000	0.000	0.000
247	A	252	ILE	0	0.016	0.003	20.116	-0.504	-0.504	0.000	0.000	0.000	0.000
248	A	253	GLY	0	-0.042	0.001	22.543	-0.191	-0.191	0.000	0.000	0.000	0.000
249	A	254	GLY	0	-0.008	-0.009	24.651	-0.170	-0.170	0.000	0.000	0.000	0.000
250	A	255	HIS	0	-0.007	-0.002	25.513	0.064	0.064	0.000	0.000	0.000	0.000
251	A	256	GLY	0	0.042	0.009	22.587	0.369	0.369	0.000	0.000	0.000	0.000
252	A	257	SER	0	-0.034	-0.006	23.017	-0.188	-0.188	0.000	0.000	0.000	0.000
253	A	258	LYS	1	0.881	0.952	19.857	-12.909	-12.909	0.000	0.000	0.000	0.000
254	A	259	LYS	1	0.951	0.983	20.519	-11.153	-11.153	0.000	0.000	0.000	0.000
255	A	261	THR	0	0.067	0.021	14.603	-0.697	-0.697	0.000	0.000	0.000	0.000
256	A	262	GLY	0	0.039	0.011	11.381	0.544	0.544	0.000	0.000	0.000	0.000
257	A	263	ASP	-1	-0.809	-0.883	8.052	23.779	23.779	0.000	0.000	0.000	0.000
258	A	264	ALA	0	0.021	-0.011	11.100	-1.014	-1.014	0.000	0.000	0.000	0.000
259	A	265	ALA	0	0.022	0.010	10.493	-1.001	-1.001	0.000	0.000	0.000	0.000
260	A	266	PHE	0	0.030	0.020	10.870	-1.105	-1.105	0.000	0.000	0.000	0.000
261	A	267	CYS	0	-0.112	-0.066	12.662	-0.236	-0.236	0.000	0.000	0.000	0.000
262	A	268	SER	0	-0.041	0.001	15.476	-1.027	-1.027	0.000	0.000	0.000	0.000
263	A	269	ALA	0	-0.003	-0.008	16.113	-0.626	-0.626	0.000	0.000	0.000	0.000
264	A	270	TYR	0	-0.065	-0.031	14.553	-0.867	-0.867	0.000	0.000	0.000	0.000
265	A	271	GLU	-1	-0.916	-0.956	17.767	11.430	11.430	0.000	0.000	0.000	0.000
266	A	273	THR	0	-0.026	-0.027	18.636	-0.616	-0.616	0.000	0.000	0.000	0.000
267	A	274	ALA	0	0.056	0.007	18.317	0.267	0.267	0.000	0.000	0.000	0.000
268	A	275	GLN	0	-0.004	0.013	19.386	0.361	0.361	0.000	0.000	0.000	0.000
269	A	276	TYR	0	-0.041	-0.044	22.257	-0.103	-0.103	0.000	0.000	0.000	0.000
270	A	277	ALA	0	-0.035	0.011	17.043	-0.213	-0.213	0.000	0.000	0.000	0.000
271	A	278	ASN	0	-0.016	-0.025	18.865	-0.223	-0.223	0.000	0.000	0.000	0.000
272	A	279	ALA	0	0.006	0.004	13.749	0.223	0.223	0.000	0.000	0.000	0.000
273	A	280	TYR	0	0.017	0.009	8.563	-0.350	-0.350	0.000	0.000	0.000	0.000
274	A	282	SER	0	0.044	0.014	4.601	-0.973	-0.950	-0.001	-0.003	-0.019	0.000
275	A	283	HIS	0	-0.026	-0.003	6.087	1.483	1.483	0.000	0.000	0.000	0.000
276	A	284	ALA	0	-0.014	0.001	3.016	2.650	3.350	0.039	-0.264	-0.474	-0.001
277	A	285	ASN	0	0.044	0.016	2.186	-18.013	-15.429	5.226	-3.420	-4.391	0.013
278	A	286	GLY	0	0.021	0.013	3.288	1.616	2.509	0.061	-0.239	-0.715	-0.004
279	A	287	SER	0	-0.014	-0.008	5.732	-3.380	-3.380	0.000	0.000	0.000	0.000
280	A	288	GLY	0	0.041	0.008	7.433	-1.124	-1.124	0.000	0.000	0.000	0.000
281	A	289	ILE	0	-0.070	-0.027	11.254	-0.558	-0.558	0.000	0.000	0.000	0.000
282	A	290	VAL	0	0.025	0.028	11.736	-0.193	-0.193	0.000	0.000	0.000	0.000
283	A	291	GLN	0	-0.039	-0.043	14.577	-1.314	-1.314	0.000	0.000	0.000	0.000
284	A	292	ILE	0	0.029	0.002	17.329	0.759	0.759	0.000	0.000	0.000	0.000
285	A	293	GLN	0	-0.064	-0.029	19.595	-1.305	-1.305	0.000	0.000	0.000	0.000
286	A	294	VAL	0	-0.036	-0.013	22.848	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	295	SER	0	-0.091	-0.063	25.392	-0.541	-0.541	0.000	0.000	0.000	0.000
288	A	296	GLY	0	0.035	0.019	27.595	-0.400	-0.400	0.000	0.000	0.000	0.000
289	A	297	VAL	0	0.016	0.015	26.988	-0.055	-0.055	0.000	0.000	0.000	0.000
290	A	298	TRP	0	0.007	0.012	19.229	0.400	0.400	0.000	0.000	0.000	0.000
291	A	299	LYS	1	0.864	0.945	22.572	-11.821	-11.821	0.000	0.000	0.000	0.000
292	A	300	LYS	1	0.941	0.972	17.526	-14.853	-14.853	0.000	0.000	0.000	0.000
293	A	301	PRO	0	-0.037	0.007	17.154	-0.747	-0.747	0.000	0.000	0.000	0.000
294	A	302	LEU	0	0.010	0.001	18.201	0.526	0.526	0.000	0.000	0.000	0.000
295	A	304	VAL	0	0.012	-0.003	15.183	-1.121	-1.121	0.000	0.000	0.000	0.000
296	A	305	GLY	0	0.025	0.008	15.565	1.136	1.136	0.000	0.000	0.000	0.000
297	A	306	TYR	0	0.001	0.002	15.129	-1.332	-1.332	0.000	0.000	0.000	0.000
298	A	307	GLU	-1	-0.747	-0.867	18.440	13.362	13.362	0.000	0.000	0.000	0.000
299	A	308	ARG	1	0.914	0.973	20.583	-14.312	-14.312	0.000	0.000	0.000	0.000
300	A	309	VAL	0	0.015	0.008	23.710	-0.342	-0.342	0.000	0.000	0.000	0.000
301	A	310	VAL	0	-0.011	0.009	27.126	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	311	VAL	0	-0.016	-0.014	28.452	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	312	LYS	1	0.931	0.972	31.487	-8.591	-8.591	0.000	0.000	0.000	0.000
304	A	313	ARG	1	0.872	0.935	28.994	-10.372	-10.372	0.000	0.000	0.000	0.000
305	A	314	GLU	-1	-0.813	-0.900	35.855	7.957	7.957	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.005	-0.010	38.205	0.193	0.193	0.000	0.000	0.000	0.000
307	A	316	SER	0	-0.005	0.006	38.791	-0.115	-0.115	0.000	0.000	0.000	0.000

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