FMO DATABASE

FMODB ID: VQV81

Calculation Name: 3P2M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P2M

Chain ID: A

ChEMBL ID:

UniProt ID: P71702

Base Structure: X-ray

Registration Date: 2023-09-22

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

DOI:

Apendix: None

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	281
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3787070.635894
FMO2-HF: Nuclear repulsion	3682376.801324
FMO2-HF: Total energy	-104693.834571
FMO2-MP2: Total energy	-105005.475809

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:38:GLU)

Summations of interaction energy for fragment #1(A:38: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.
35.267	37.461	-0.015	-0.761	-1.418	0.004

Interaction energy analysis for fragmet #1(A:38:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.948 / q_NPA : -0.981

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	40	THR	0	0.020	0.010	3.847	-3.126	-1.389	-0.012	-0.682	-1.043	0.004
4	A	41	GLY	0	-0.025	-0.002	5.042	-4.192	-4.096	-0.001	-0.005	-0.089	0.000
5	A	42	LEU	0	-0.040	-0.028	4.845	-0.277	-0.121	-0.001	-0.004	-0.151	0.000
6	A	43	ASP	-1	-0.772	-0.898	8.536	20.039	20.039	0.000	0.000	0.000	0.000
7	A	44	GLU	-1	-0.814	-0.873	11.023	20.606	20.606	0.000	0.000	0.000	0.000
8	A	45	PHE	0	0.035	0.005	12.849	-0.172	-0.172	0.000	0.000	0.000	0.000
9	A	46	ALA	0	0.007	0.011	9.650	-0.183	-0.183	0.000	0.000	0.000	0.000
10	A	47	LEU	0	-0.045	-0.023	6.798	1.049	1.049	0.000	0.000	0.000	0.000
11	A	48	LEU	0	0.024	0.011	10.890	-0.687	-0.687	0.000	0.000	0.000	0.000
12	A	49	ALA	0	0.045	0.024	13.409	-1.063	-1.063	0.000	0.000	0.000	0.000
13	A	50	GLU	-1	-0.810	-0.888	8.848	34.606	34.606	0.000	0.000	0.000	0.000
14	A	51	ASN	0	0.025	0.015	13.699	-0.675	-0.675	0.000	0.000	0.000	0.000
15	A	52	ALA	0	0.056	0.042	16.311	-1.107	-1.107	0.000	0.000	0.000	0.000
16	A	53	GLU	-1	-0.844	-0.918	16.966	15.913	15.913	0.000	0.000	0.000	0.000
17	A	54	GLN	0	-0.052	-0.020	15.971	-0.366	-0.366	0.000	0.000	0.000	0.000
18	A	55	ALA	0	0.025	0.016	18.703	-0.807	-0.807	0.000	0.000	0.000	0.000
19	A	56	GLY	0	-0.067	-0.027	21.331	-0.723	-0.723	0.000	0.000	0.000	0.000
20	A	57	VAL	0	-0.009	0.005	22.265	-0.690	-0.690	0.000	0.000	0.000	0.000
21	A	58	ASN	0	-0.078	-0.051	21.717	0.393	0.393	0.000	0.000	0.000	0.000
22	A	59	GLY	0	0.019	0.009	23.386	-0.684	-0.684	0.000	0.000	0.000	0.000
23	A	60	PRO	0	-0.055	-0.022	22.779	0.687	0.687	0.000	0.000	0.000	0.000
24	A	61	LEU	0	0.013	0.002	16.920	-0.072	-0.072	0.000	0.000	0.000	0.000
25	A	62	PRO	0	0.000	0.007	21.260	-0.450	-0.450	0.000	0.000	0.000	0.000
26	A	63	GLU	-1	-0.926	-0.964	21.967	12.312	12.312	0.000	0.000	0.000	0.000
27	A	64	VAL	0	-0.003	-0.012	20.006	-0.160	-0.160	0.000	0.000	0.000	0.000
28	A	65	GLU	-1	-0.833	-0.883	21.594	12.205	12.205	0.000	0.000	0.000	0.000
29	A	66	ARG	1	0.756	0.843	18.036	-15.796	-15.796	0.000	0.000	0.000	0.000
30	A	67	VAL	0	-0.003	0.011	22.163	-0.200	-0.200	0.000	0.000	0.000	0.000
31	A	68	GLN	0	-0.035	-0.037	24.505	0.020	0.020	0.000	0.000	0.000	0.000
32	A	69	ALA	0	0.066	0.044	27.406	-0.255	-0.255	0.000	0.000	0.000	0.000
33	A	70	GLY	0	-0.022	0.011	30.164	0.058	0.058	0.000	0.000	0.000	0.000
34	A	71	ALA	0	-0.033	-0.021	30.174	-0.325	-0.325	0.000	0.000	0.000	0.000
35	A	72	ILE	0	-0.015	-0.020	27.994	0.340	0.340	0.000	0.000	0.000	0.000
36	A	73	SER	0	-0.013	-0.027	23.304	-0.128	-0.128	0.000	0.000	0.000	0.000
37	A	74	ALA	0	0.002	-0.006	24.399	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	75	LEU	0	-0.001	0.011	18.898	0.135	0.135	0.000	0.000	0.000	0.000
39	A	76	ARG	1	0.828	0.903	23.141	-11.471	-11.471	0.000	0.000	0.000	0.000
40	A	77	TRP	0	-0.004	-0.010	19.044	0.694	0.694	0.000	0.000	0.000	0.000
41	A	78	GLY	0	0.034	-0.009	25.545	-0.474	-0.474	0.000	0.000	0.000	0.000
42	A	79	GLY	0	0.039	0.016	27.570	-0.430	-0.430	0.000	0.000	0.000	0.000
43	A	80	SER	0	-0.055	-0.043	29.742	0.116	0.116	0.000	0.000	0.000	0.000
44	A	81	ALA	0	-0.018	0.032	30.382	0.016	0.016	0.000	0.000	0.000	0.000
45	A	82	PRO	0	-0.064	-0.015	30.726	-0.150	-0.150	0.000	0.000	0.000	0.000
46	A	83	ARG	1	0.826	0.857	32.648	-9.047	-9.047	0.000	0.000	0.000	0.000
47	A	84	VAL	0	-0.035	-0.012	30.609	-0.185	-0.185	0.000	0.000	0.000	0.000
48	A	85	ILE	0	0.034	0.023	30.000	0.354	0.354	0.000	0.000	0.000	0.000
49	A	86	PHE	0	-0.001	-0.013	26.098	-0.058	-0.058	0.000	0.000	0.000	0.000
50	A	87	LEU	0	0.029	0.017	26.925	0.302	0.302	0.000	0.000	0.000	0.000
51	A	88	HIS	0	-0.034	0.002	22.922	-0.052	-0.052	0.000	0.000	0.000	0.000
52	A	89	GLY	0	0.061	0.015	24.324	-0.511	-0.511	0.000	0.000	0.000	0.000
53	A	90	GLY	0	0.012	0.002	24.474	0.299	0.299	0.000	0.000	0.000	0.000
54	A	91	GLY	0	0.021	0.010	22.316	0.169	0.169	0.000	0.000	0.000	0.000
55	A	92	GLN	0	-0.060	-0.016	19.707	0.599	0.599	0.000	0.000	0.000	0.000
56	A	93	ASN	0	0.040	-0.002	16.087	-0.110	-0.110	0.000	0.000	0.000	0.000
57	A	94	ALA	0	0.045	0.020	20.193	0.092	0.092	0.000	0.000	0.000	0.000
58	A	95	HIS	1	0.817	0.865	15.942	-19.420	-19.420	0.000	0.000	0.000	0.000
59	A	96	THR	0	-0.102	-0.031	17.821	0.106	0.106	0.000	0.000	0.000	0.000
60	A	97	TRP	0	0.032	0.001	19.276	-0.206	-0.206	0.000	0.000	0.000	0.000
61	A	98	ASP	-1	-0.799	-0.883	16.112	18.252	18.252	0.000	0.000	0.000	0.000
62	A	99	THR	0	-0.055	-0.038	18.155	-0.562	-0.562	0.000	0.000	0.000	0.000
63	A	100	VAL	0	0.028	0.002	19.899	-0.488	-0.488	0.000	0.000	0.000	0.000
64	A	101	ILE	0	-0.007	0.001	22.891	-0.546	-0.546	0.000	0.000	0.000	0.000
65	A	102	VAL	0	-0.036	-0.019	19.491	-0.283	-0.283	0.000	0.000	0.000	0.000
66	A	103	GLY	0	0.032	0.018	22.752	-0.181	-0.181	0.000	0.000	0.000	0.000
67	A	104	LEU	0	-0.032	-0.017	24.861	-0.590	-0.590	0.000	0.000	0.000	0.000
68	A	105	GLY	0	-0.014	-0.003	27.170	0.270	0.270	0.000	0.000	0.000	0.000
69	A	106	GLU	-1	-0.836	-0.922	28.886	9.618	9.618	0.000	0.000	0.000	0.000
70	A	107	PRO	0	-0.009	0.009	28.442	0.385	0.385	0.000	0.000	0.000	0.000
71	A	108	ALA	0	0.007	0.000	26.779	-0.334	-0.334	0.000	0.000	0.000	0.000
72	A	109	LEU	0	0.002	-0.006	26.978	0.262	0.262	0.000	0.000	0.000	0.000
73	A	110	ALA	0	-0.006	0.005	23.293	-0.244	-0.244	0.000	0.000	0.000	0.000
74	A	111	VAL	0	0.013	0.004	24.231	0.402	0.402	0.000	0.000	0.000	0.000
75	A	112	ASP	-1	-0.799	-0.899	20.973	15.174	15.174	0.000	0.000	0.000	0.000
76	A	113	LEU	0	0.016	0.018	24.035	-0.524	-0.524	0.000	0.000	0.000	0.000
77	A	114	PRO	0	0.057	0.021	25.699	0.382	0.382	0.000	0.000	0.000	0.000
78	A	115	GLY	0	0.020	-0.003	25.847	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	116	HIS	0	-0.058	-0.035	22.387	0.520	0.520	0.000	0.000	0.000	0.000
80	A	117	GLY	0	0.030	0.010	18.970	-0.154	-0.154	0.000	0.000	0.000	0.000
81	A	118	HIS	0	-0.028	-0.016	16.279	0.031	0.031	0.000	0.000	0.000	0.000
82	A	119	SER	0	0.008	-0.001	21.107	-0.518	-0.518	0.000	0.000	0.000	0.000
83	A	120	ALA	0	-0.014	0.004	24.634	0.235	0.235	0.000	0.000	0.000	0.000
84	A	121	TRP	0	-0.020	-0.008	20.899	-0.283	-0.283	0.000	0.000	0.000	0.000
85	A	122	ARG	1	0.820	0.867	27.285	-9.342	-9.342	0.000	0.000	0.000	0.000
86	A	123	GLU	-1	-0.946	-0.965	27.929	10.427	10.427	0.000	0.000	0.000	0.000
87	A	124	ASP	-1	-0.802	-0.858	31.215	8.813	8.813	0.000	0.000	0.000	0.000
88	A	125	GLY	0	-0.006	-0.017	30.846	-0.130	-0.130	0.000	0.000	0.000	0.000
89	A	126	ASN	0	-0.035	0.004	31.858	0.139	0.139	0.000	0.000	0.000	0.000
90	A	127	TYR	0	-0.009	-0.031	27.984	0.053	0.053	0.000	0.000	0.000	0.000
91	A	128	SER	0	0.017	0.009	31.888	0.088	0.088	0.000	0.000	0.000	0.000
92	A	129	PRO	0	0.013	-0.007	34.543	0.093	0.093	0.000	0.000	0.000	0.000
93	A	130	GLN	0	0.053	0.023	35.456	0.225	0.225	0.000	0.000	0.000	0.000
94	A	131	LEU	0	0.022	0.017	35.573	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	132	ASN	0	-0.024	-0.025	31.042	0.090	0.090	0.000	0.000	0.000	0.000
96	A	133	SER	0	-0.010	-0.029	33.593	0.008	0.008	0.000	0.000	0.000	0.000
97	A	134	GLU	-1	-0.943	-0.968	35.998	7.835	7.835	0.000	0.000	0.000	0.000
98	A	135	THR	0	-0.034	-0.030	32.548	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	136	LEU	0	-0.018	-0.009	30.206	0.120	0.120	0.000	0.000	0.000	0.000
100	A	137	ALA	0	0.014	0.016	34.114	0.004	0.004	0.000	0.000	0.000	0.000
101	A	138	PRO	0	-0.029	-0.020	36.968	-0.106	-0.106	0.000	0.000	0.000	0.000
102	A	139	VAL	0	0.042	0.026	31.144	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	140	LEU	0	0.001	-0.008	31.813	0.106	0.106	0.000	0.000	0.000	0.000
104	A	141	ARG	1	0.792	0.877	34.980	-7.766	-7.766	0.000	0.000	0.000	0.000
105	A	142	GLU	-1	-0.941	-0.962	33.552	9.148	9.148	0.000	0.000	0.000	0.000
106	A	143	LEU	0	-0.046	-0.035	29.347	0.133	0.133	0.000	0.000	0.000	0.000
107	A	144	ALA	0	-0.005	-0.030	32.047	0.267	0.267	0.000	0.000	0.000	0.000
108	A	145	PRO	0	-0.033	-0.008	34.067	-0.115	-0.115	0.000	0.000	0.000	0.000
109	A	146	GLY	0	-0.006	-0.001	37.181	-0.261	-0.261	0.000	0.000	0.000	0.000
110	A	147	ALA	0	-0.045	-0.003	34.461	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	148	GLU	-1	-0.787	-0.848	36.310	8.298	8.298	0.000	0.000	0.000	0.000
112	A	149	PHE	0	0.006	0.003	34.638	-0.090	-0.090	0.000	0.000	0.000	0.000
113	A	150	VAL	0	0.009	0.006	32.574	0.266	0.266	0.000	0.000	0.000	0.000
114	A	151	VAL	0	0.008	0.009	29.107	-0.154	-0.154	0.000	0.000	0.000	0.000
115	A	152	GLY	0	0.041	0.011	28.894	0.287	0.287	0.000	0.000	0.000	0.000
116	A	153	MET	0	-0.049	-0.001	25.419	-0.217	-0.217	0.000	0.000	0.000	0.000
117	A	154	SER	0	-0.003	-0.019	28.100	0.171	0.171	0.000	0.000	0.000	0.000
118	A	155	LEU	0	0.005	0.002	28.132	-0.267	-0.267	0.000	0.000	0.000	0.000
119	A	156	GLY	0	0.067	0.034	28.717	-0.327	-0.327	0.000	0.000	0.000	0.000
120	A	157	GLY	0	-0.012	0.005	29.794	-0.243	-0.243	0.000	0.000	0.000	0.000
121	A	158	LEU	0	0.028	0.006	32.457	-0.323	-0.323	0.000	0.000	0.000	0.000
122	A	159	THR	0	-0.017	-0.016	31.555	-0.140	-0.140	0.000	0.000	0.000	0.000
123	A	160	ALA	0	0.020	0.019	33.315	-0.213	-0.213	0.000	0.000	0.000	0.000
124	A	161	ILE	0	-0.012	0.002	35.097	-0.215	-0.215	0.000	0.000	0.000	0.000
125	A	162	ARG	1	0.806	0.890	37.862	-7.766	-7.766	0.000	0.000	0.000	0.000
126	A	163	LEU	0	-0.001	-0.001	35.732	-0.186	-0.186	0.000	0.000	0.000	0.000
127	A	164	ALA	0	0.016	0.003	38.465	-0.170	-0.170	0.000	0.000	0.000	0.000
128	A	165	ALA	0	-0.014	0.001	40.538	-0.182	-0.182	0.000	0.000	0.000	0.000
129	A	166	MET	0	-0.079	-0.035	40.417	-0.118	-0.118	0.000	0.000	0.000	0.000
130	A	167	ALA	0	-0.031	-0.020	40.678	-0.105	-0.105	0.000	0.000	0.000	0.000
131	A	168	PRO	0	0.048	0.028	41.608	0.145	0.145	0.000	0.000	0.000	0.000
132	A	169	ASP	-1	-0.871	-0.903	43.079	7.383	7.383	0.000	0.000	0.000	0.000
133	A	170	LEU	0	-0.030	-0.012	37.834	0.058	0.058	0.000	0.000	0.000	0.000
134	A	171	VAL	0	-0.061	-0.033	37.566	0.297	0.297	0.000	0.000	0.000	0.000
135	A	172	GLY	0	0.039	0.039	39.547	-0.192	-0.192	0.000	0.000	0.000	0.000
136	A	173	GLU	-1	-0.844	-0.914	38.668	7.706	7.706	0.000	0.000	0.000	0.000
137	A	174	LEU	0	-0.028	-0.007	35.069	0.265	0.265	0.000	0.000	0.000	0.000
138	A	175	VAL	0	-0.003	-0.005	32.787	-0.103	-0.103	0.000	0.000	0.000	0.000
139	A	176	LEU	0	0.010	0.017	32.762	0.347	0.347	0.000	0.000	0.000	0.000
140	A	177	VAL	0	-0.007	-0.011	27.693	0.021	0.021	0.000	0.000	0.000	0.000
141	A	178	ASP	-1	-0.712	-0.838	29.969	10.356	10.356	0.000	0.000	0.000	0.000
142	A	179	VAL	0	-0.076	-0.040	31.896	0.120	0.120	0.000	0.000	0.000	0.000
143	A	180	THR	0	0.069	0.036	33.945	-0.069	-0.069	0.000	0.000	0.000	0.000
144	A	181	PRO	0	0.036	0.019	37.109	0.195	0.195	0.000	0.000	0.000	0.000
145	A	182	SER	0	0.028	0.001	38.711	0.105	0.105	0.000	0.000	0.000	0.000
146	A	183	ALA	0	-0.020	0.006	35.871	0.018	0.018	0.000	0.000	0.000	0.000
147	A	184	LEU	0	-0.038	-0.024	31.847	0.224	0.224	0.000	0.000	0.000	0.000
148	A	185	GLN	0	-0.052	-0.019	35.153	0.099	0.099	0.000	0.000	0.000	0.000
149	A	186	ARG	1	0.894	0.918	37.639	-8.139	-8.139	0.000	0.000	0.000	0.000
150	A	187	HIS	0	-0.002	-0.008	29.230	0.019	0.019	0.000	0.000	0.000	0.000
151	A	188	ALA	0	-0.002	0.006	34.001	0.147	0.147	0.000	0.000	0.000	0.000
152	A	189	GLU	-1	-0.903	-0.947	35.007	7.772	7.772	0.000	0.000	0.000	0.000
153	A	190	LEU	0	-0.062	-0.038	35.044	-0.041	-0.041	0.000	0.000	0.000	0.000
154	A	191	THR	0	-0.080	-0.051	30.577	0.256	0.256	0.000	0.000	0.000	0.000
155	A	192	ALA	0	-0.014	0.024	32.428	0.229	0.229	0.000	0.000	0.000	0.000
156	A	193	GLU	-1	-1.042	-1.021	29.829	9.950	9.950	0.000	0.000	0.000	0.000
157	A	205	ARG	1	1.000	0.993	19.380	-12.830	-12.830	0.000	0.000	0.000	0.000
158	A	206	GLU	-1	-0.865	-0.920	16.356	15.477	15.477	0.000	0.000	0.000	0.000
159	A	207	PHE	0	0.002	-0.005	13.314	-0.443	-0.443	0.000	0.000	0.000	0.000
160	A	208	PRO	0	0.042	0.021	12.149	0.813	0.813	0.000	0.000	0.000	0.000
161	A	209	SER	0	-0.022	-0.026	6.921	2.011	2.011	0.000	0.000	0.000	0.000
162	A	210	PHE	0	0.042	0.033	5.476	-0.734	-0.734	0.000	0.000	0.000	0.000
163	A	211	GLN	0	-0.036	-0.029	6.872	3.375	3.375	0.000	0.000	0.000	0.000
164	A	212	ALA	0	0.032	0.020	8.369	-1.382	-1.382	0.000	0.000	0.000	0.000
165	A	213	MET	0	-0.050	-0.013	10.974	-1.304	-1.304	0.000	0.000	0.000	0.000
166	A	214	LEU	0	-0.001	0.009	7.883	-0.986	-0.986	0.000	0.000	0.000	0.000
167	A	215	ASP	-1	-0.803	-0.899	11.277	22.973	22.973	0.000	0.000	0.000	0.000
168	A	216	LEU	0	-0.032	0.002	13.634	-1.340	-1.340	0.000	0.000	0.000	0.000
169	A	217	THR	0	-0.024	-0.040	13.754	-0.617	-0.617	0.000	0.000	0.000	0.000
170	A	218	ILE	0	-0.017	-0.010	11.854	-0.643	-0.643	0.000	0.000	0.000	0.000
171	A	219	ALA	0	-0.025	-0.021	16.064	-0.973	-0.973	0.000	0.000	0.000	0.000
172	A	220	ALA	0	-0.032	-0.009	18.974	-0.877	-0.877	0.000	0.000	0.000	0.000
173	A	221	ALA	0	-0.050	-0.024	18.575	-0.794	-0.794	0.000	0.000	0.000	0.000
174	A	222	PRO	0	0.019	0.010	18.478	0.729	0.729	0.000	0.000	0.000	0.000
175	A	223	HIS	0	-0.021	-0.004	18.809	0.630	0.630	0.000	0.000	0.000	0.000
176	A	224	ARG	1	0.801	0.887	16.952	-17.177	-17.177	0.000	0.000	0.000	0.000
177	A	225	ASP	-1	-0.778	-0.864	12.961	25.719	25.719	0.000	0.000	0.000	0.000
178	A	226	VAL	0	0.085	0.033	10.230	0.591	0.591	0.000	0.000	0.000	0.000
179	A	227	LYS	1	0.909	0.975	8.538	-26.861	-26.861	0.000	0.000	0.000	0.000
180	A	228	SER	0	0.031	-0.030	9.468	1.717	1.717	0.000	0.000	0.000	0.000
181	A	229	LEU	0	-0.041	-0.004	12.129	-0.356	-0.356	0.000	0.000	0.000	0.000
182	A	230	ARG	1	0.856	0.907	4.160	-53.121	-52.916	-0.001	-0.070	-0.135	0.000
183	A	231	ARG	1	0.793	0.885	8.579	-24.091	-24.091	0.000	0.000	0.000	0.000
184	A	232	GLY	0	0.050	0.029	9.838	-1.029	-1.029	0.000	0.000	0.000	0.000
185	A	233	VAL	0	0.009	-0.009	10.109	-1.256	-1.256	0.000	0.000	0.000	0.000
186	A	234	PHE	0	-0.050	-0.005	7.437	-0.294	-0.294	0.000	0.000	0.000	0.000
187	A	235	HIS	0	0.004	-0.009	9.487	-1.635	-1.635	0.000	0.000	0.000	0.000
188	A	236	ASN	0	-0.011	0.007	12.901	-2.098	-2.098	0.000	0.000	0.000	0.000
189	A	237	SER	0	-0.075	-0.032	11.235	-0.950	-0.950	0.000	0.000	0.000	0.000
190	A	238	ARG	1	0.963	0.978	11.743	-15.654	-15.654	0.000	0.000	0.000	0.000
191	A	239	ARG	1	0.893	0.947	6.212	-27.993	-27.993	0.000	0.000	0.000	0.000
192	A	240	LEU	0	-0.008	-0.008	11.545	-1.174	-1.174	0.000	0.000	0.000	0.000
193	A	241	ASP	-1	-0.861	-0.938	13.617	16.817	16.817	0.000	0.000	0.000	0.000
194	A	242	ASN	0	-0.082	-0.045	15.509	-0.194	-0.194	0.000	0.000	0.000	0.000
195	A	243	GLY	0	-0.025	0.006	11.455	0.040	0.040	0.000	0.000	0.000	0.000
196	A	244	ASN	0	-0.056	-0.040	10.575	2.521	2.521	0.000	0.000	0.000	0.000
197	A	245	TRP	0	-0.005	-0.007	6.423	1.076	1.076	0.000	0.000	0.000	0.000
198	A	246	VAL	0	0.025	0.007	12.730	-1.115	-1.115	0.000	0.000	0.000	0.000
199	A	247	TRP	0	0.033	0.002	14.268	1.416	1.416	0.000	0.000	0.000	0.000
200	A	248	ARG	1	0.812	0.895	12.533	-21.708	-21.708	0.000	0.000	0.000	0.000
201	A	249	TYR	0	-0.049	-0.006	17.917	-0.791	-0.791	0.000	0.000	0.000	0.000
202	A	250	ASP	-1	-0.782	-0.850	21.255	11.826	11.826	0.000	0.000	0.000	0.000
203	A	251	ALA	0	-0.038	-0.028	24.214	0.091	0.091	0.000	0.000	0.000	0.000
204	A	252	ILE	0	-0.015	-0.009	26.506	-0.313	-0.313	0.000	0.000	0.000	0.000
205	A	253	ARG	1	0.925	0.977	29.372	-9.108	-9.108	0.000	0.000	0.000	0.000
206	A	254	THR	0	-0.051	-0.023	32.299	-0.357	-0.357	0.000	0.000	0.000	0.000
207	A	255	PHE	0	0.069	0.032	30.310	0.169	0.169	0.000	0.000	0.000	0.000
208	A	256	GLY	0	0.026	-0.011	35.204	-0.142	-0.142	0.000	0.000	0.000	0.000
209	A	257	ASP	-1	-0.854	-0.917	38.357	7.212	7.212	0.000	0.000	0.000	0.000
210	A	258	PHE	0	0.029	0.002	36.158	0.144	0.144	0.000	0.000	0.000	0.000
211	A	259	ALA	0	-0.019	0.002	41.890	-0.047	-0.047	0.000	0.000	0.000	0.000
212	A	260	GLY	0	0.037	0.008	45.531	-0.064	-0.064	0.000	0.000	0.000	0.000
213	A	261	LEU	0	-0.036	-0.016	38.000	0.023	0.023	0.000	0.000	0.000	0.000
214	A	262	TRP	0	0.001	-0.025	42.587	0.126	0.126	0.000	0.000	0.000	0.000
215	A	263	ASP	-1	-0.821	-0.901	44.543	6.501	6.501	0.000	0.000	0.000	0.000
216	A	264	ASP	-1	-0.822	-0.907	43.140	7.267	7.267	0.000	0.000	0.000	0.000
217	A	265	VAL	0	-0.081	-0.046	42.032	0.070	0.070	0.000	0.000	0.000	0.000
218	A	266	ASP	-1	-0.845	-0.904	44.618	6.548	6.548	0.000	0.000	0.000	0.000
219	A	267	ALA	0	-0.049	-0.024	47.179	-0.118	-0.118	0.000	0.000	0.000	0.000
220	A	268	LEU	0	-0.036	0.000	40.829	0.009	0.009	0.000	0.000	0.000	0.000
221	A	269	SER	0	-0.013	0.009	45.530	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	270	ALA	0	0.015	0.021	42.157	-0.065	-0.065	0.000	0.000	0.000	0.000
223	A	271	PRO	0	0.016	-0.001	42.396	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	272	ILE	0	-0.003	0.001	38.762	0.227	0.227	0.000	0.000	0.000	0.000
225	A	273	THR	0	0.012	0.013	36.653	-0.165	-0.165	0.000	0.000	0.000	0.000
226	A	274	LEU	0	-0.030	-0.009	34.488	0.256	0.256	0.000	0.000	0.000	0.000
227	A	275	VAL	0	0.016	0.002	30.794	-0.093	-0.093	0.000	0.000	0.000	0.000
228	A	276	ARG	1	0.910	0.939	31.833	-8.863	-8.863	0.000	0.000	0.000	0.000
229	A	277	GLY	0	-0.020	0.000	30.098	0.149	0.149	0.000	0.000	0.000	0.000
230	A	278	GLY	0	0.002	-0.020	30.857	-0.262	-0.262	0.000	0.000	0.000	0.000
231	A	279	SER	0	-0.066	-0.034	28.843	-0.140	-0.140	0.000	0.000	0.000	0.000
232	A	280	SER	0	-0.064	-0.056	29.678	0.320	0.320	0.000	0.000	0.000	0.000
233	A	281	GLY	0	0.034	0.014	31.250	-0.305	-0.305	0.000	0.000	0.000	0.000
234	A	282	PHE	0	-0.042	-0.010	30.468	-0.202	-0.202	0.000	0.000	0.000	0.000
235	A	283	VAL	0	-0.037	-0.003	33.494	-0.214	-0.214	0.000	0.000	0.000	0.000
236	A	284	THR	0	0.009	-0.021	36.252	-0.052	-0.052	0.000	0.000	0.000	0.000
237	A	285	ASP	-1	-0.845	-0.936	39.448	7.887	7.887	0.000	0.000	0.000	0.000
238	A	286	GLN	0	-0.014	-0.001	42.150	-0.124	-0.124	0.000	0.000	0.000	0.000
239	A	287	ASP	-1	-0.749	-0.830	39.573	8.014	8.014	0.000	0.000	0.000	0.000
240	A	288	THR	0	-0.014	-0.016	39.860	0.052	0.052	0.000	0.000	0.000	0.000
241	A	289	ALA	0	-0.017	-0.016	41.573	-0.080	-0.080	0.000	0.000	0.000	0.000
242	A	290	GLU	-1	-0.916	-0.943	43.940	6.906	6.906	0.000	0.000	0.000	0.000
243	A	291	LEU	0	0.011	-0.002	39.093	-0.076	-0.076	0.000	0.000	0.000	0.000
244	A	292	HIS	0	-0.014	-0.008	43.380	0.026	0.026	0.000	0.000	0.000	0.000
245	A	293	ARG	1	0.835	0.926	45.715	-6.805	-6.805	0.000	0.000	0.000	0.000
246	A	294	ARG	1	0.767	0.873	45.889	-6.806	-6.806	0.000	0.000	0.000	0.000
247	A	295	ALA	0	0.001	0.005	44.127	-0.040	-0.040	0.000	0.000	0.000	0.000
248	A	296	THR	0	-0.025	-0.030	46.199	-0.083	-0.083	0.000	0.000	0.000	0.000
249	A	297	HIS	0	-0.009	0.002	46.135	-0.101	-0.101	0.000	0.000	0.000	0.000
250	A	298	PHE	0	0.003	0.001	40.269	0.224	0.224	0.000	0.000	0.000	0.000
251	A	299	ARG	1	0.764	0.833	41.339	-7.789	-7.789	0.000	0.000	0.000	0.000
252	A	300	GLY	0	-0.021	0.000	41.963	-0.045	-0.045	0.000	0.000	0.000	0.000
253	A	301	VAL	0	-0.035	-0.025	37.754	0.168	0.168	0.000	0.000	0.000	0.000
254	A	302	HIS	0	0.011	0.016	34.817	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	303	ILE	0	-0.029	-0.017	34.546	0.174	0.174	0.000	0.000	0.000	0.000
256	A	304	VAL	0	0.025	0.014	28.643	-0.053	-0.053	0.000	0.000	0.000	0.000
257	A	305	GLU	-1	-0.761	-0.874	30.735	10.408	10.408	0.000	0.000	0.000	0.000
258	A	306	LYS	1	0.809	0.882	27.190	-10.158	-10.158	0.000	0.000	0.000	0.000
259	A	307	SER	0	0.038	0.035	26.269	0.753	0.753	0.000	0.000	0.000	0.000
260	A	308	GLY	0	0.008	0.013	25.706	-0.493	-0.493	0.000	0.000	0.000	0.000
261	A	309	HIS	1	0.838	0.890	26.657	-11.068	-11.068	0.000	0.000	0.000	0.000
262	A	310	SER	0	-0.018	-0.007	22.368	0.087	0.087	0.000	0.000	0.000	0.000
263	A	311	VAL	0	0.068	0.030	23.333	0.597	0.597	0.000	0.000	0.000	0.000
264	A	312	GLN	0	0.040	0.028	21.566	-0.169	-0.169	0.000	0.000	0.000	0.000
265	A	313	SER	0	-0.023	-0.019	19.000	0.858	0.858	0.000	0.000	0.000	0.000
266	A	314	ASP	-1	-0.891	-0.935	19.807	14.987	14.987	0.000	0.000	0.000	0.000
267	A	315	GLN	0	-0.059	-0.026	22.354	0.074	0.074	0.000	0.000	0.000	0.000
268	A	316	PRO	0	0.040	0.024	20.580	-0.572	-0.572	0.000	0.000	0.000	0.000
269	A	317	ARG	1	0.850	0.924	21.420	-14.512	-14.512	0.000	0.000	0.000	0.000
270	A	318	ALA	0	0.103	0.053	25.996	-0.335	-0.335	0.000	0.000	0.000	0.000
271	A	319	LEU	0	-0.019	-0.009	26.230	-0.374	-0.374	0.000	0.000	0.000	0.000
272	A	320	ILE	0	-0.043	-0.002	23.812	-0.300	-0.300	0.000	0.000	0.000	0.000
273	A	321	GLU	-1	-0.972	-0.984	28.278	10.143	10.143	0.000	0.000	0.000	0.000
274	A	322	ILE	0	-0.023	-0.011	31.525	-0.320	-0.320	0.000	0.000	0.000	0.000
275	A	323	VAL	0	0.001	-0.005	30.102	-0.287	-0.287	0.000	0.000	0.000	0.000
276	A	324	ARG	1	0.894	0.947	28.861	-10.912	-10.912	0.000	0.000	0.000	0.000
277	A	325	GLY	0	-0.015	0.013	33.529	-0.249	-0.249	0.000	0.000	0.000	0.000
278	A	326	VAL	0	-0.023	-0.017	35.532	-0.236	-0.236	0.000	0.000	0.000	0.000
279	A	327	LEU	0	-0.048	0.004	32.933	-0.148	-0.148	0.000	0.000	0.000	0.000
280	A	328	ASP	-1	-0.804	-0.884	37.334	7.498	7.498	0.000	0.000	0.000	0.000
281	A	329	THR	0	-0.167	-0.085	37.114	-0.185	-0.185	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:GLU)