FMO DATABASE

FMODB ID: JLQ59

Calculation Name: 2E2L-B-Xray372

Preferred Name:

Target Type:

Ligand Name: formamide

ligand 3-letter code: ARF

PDB ID: 2E2L

Chain ID: B

ChEMBL ID:

UniProt ID: O25836

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	322
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4949405.863082
FMO2-HF: Nuclear repulsion	4822929.20958
FMO2-HF: Total energy	-126476.653502
FMO2-MP2: Total energy	-126846.553707

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(B:13:GLY)

Summations of interaction energy for fragment #1(B:13:GLY)

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.
-13.078	-9.034	6.909	-5.994	-4.961	-0.022

Interaction energy analysis for fragmet #1(B:13:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.019

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	B	15	LEU	0	0.048	0.051	3.812	0.461	2.453	-0.018	-1.120	-0.854	0.002
4	B	16	VAL	0	-0.040	-0.025	6.990	0.206	0.206	0.000	0.000	0.000	0.000
5	B	17	ALA	0	0.019	-0.010	9.708	0.111	0.111	0.000	0.000	0.000	0.000
6	B	18	ALA	0	0.004	0.000	13.406	0.039	0.039	0.000	0.000	0.000	0.000
7	B	19	ILE	0	-0.007	0.007	16.076	0.029	0.029	0.000	0.000	0.000	0.000
8	B	20	GLN	0	0.048	0.024	19.571	0.024	0.024	0.000	0.000	0.000	0.000
9	B	21	PHE	0	-0.020	-0.021	22.494	0.010	0.010	0.000	0.000	0.000	0.000
10	B	22	PRO	0	-0.003	0.005	24.834	0.021	0.021	0.000	0.000	0.000	0.000
11	B	23	VAL	0	-0.030	-0.001	28.608	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	24	PRO	0	-0.002	-0.003	30.481	0.011	0.011	0.000	0.000	0.000	0.000
13	B	25	ILE	0	-0.002	0.007	34.133	0.003	0.003	0.000	0.000	0.000	0.000
14	B	26	VAL	0	0.002	0.020	34.143	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	27	ASN	0	-0.048	-0.027	37.439	0.011	0.011	0.000	0.000	0.000	0.000
16	B	28	SER	0	-0.033	-0.022	39.888	0.005	0.005	0.000	0.000	0.000	0.000
17	B	29	ARG	1	0.928	0.948	36.490	0.105	0.105	0.000	0.000	0.000	0.000
18	B	30	LYS	1	0.976	0.989	37.405	0.105	0.105	0.000	0.000	0.000	0.000
19	B	31	ASP	-1	-0.831	-0.918	36.726	-0.115	-0.115	0.000	0.000	0.000	0.000
20	B	32	ILE	0	-0.024	-0.001	32.763	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	33	ASP	-1	-0.879	-0.945	32.452	-0.149	-0.149	0.000	0.000	0.000	0.000
22	B	34	HIS	0	-0.030	-0.005	32.643	-0.012	-0.012	0.000	0.000	0.000	0.000
23	B	35	ASN	0	-0.025	-0.021	29.905	-0.014	-0.014	0.000	0.000	0.000	0.000
24	B	36	ILE	0	0.018	0.017	28.316	-0.018	-0.018	0.000	0.000	0.000	0.000
25	B	37	GLU	-1	-0.896	-0.959	27.768	-0.238	-0.238	0.000	0.000	0.000	0.000
26	B	38	SER	0	-0.109	-0.039	28.367	-0.023	-0.023	0.000	0.000	0.000	0.000
27	B	39	ILE	0	0.016	0.035	22.934	-0.024	-0.024	0.000	0.000	0.000	0.000
28	B	40	ILE	0	0.042	0.020	23.428	-0.041	-0.041	0.000	0.000	0.000	0.000
29	B	41	ARG	1	0.939	0.971	23.865	0.200	0.200	0.000	0.000	0.000	0.000
30	B	42	THR	0	-0.016	-0.040	21.280	-0.016	-0.016	0.000	0.000	0.000	0.000
31	B	43	LEU	0	-0.004	0.024	18.443	-0.041	-0.041	0.000	0.000	0.000	0.000
32	B	44	HIS	0	0.030	0.006	19.194	-0.088	-0.088	0.000	0.000	0.000	0.000
33	B	45	ALA	0	-0.028	-0.013	20.896	-0.028	-0.028	0.000	0.000	0.000	0.000
34	B	46	THR	0	-0.038	-0.049	15.914	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	47	LYS	1	0.862	0.940	12.930	1.165	1.165	0.000	0.000	0.000	0.000
36	B	48	ALA	0	-0.042	-0.014	16.985	-0.039	-0.039	0.000	0.000	0.000	0.000
37	B	49	GLY	0	-0.023	-0.001	18.784	0.011	0.011	0.000	0.000	0.000	0.000
38	B	50	TYR	0	-0.027	-0.014	13.206	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	51	PRO	0	0.045	0.017	14.081	-0.121	-0.121	0.000	0.000	0.000	0.000
40	B	52	GLY	0	0.001	-0.006	10.279	-0.014	-0.014	0.000	0.000	0.000	0.000
41	B	53	VAL	0	-0.033	0.014	9.108	-0.470	-0.470	0.000	0.000	0.000	0.000
42	B	54	GLU	-1	-0.889	-0.966	6.671	-3.587	-3.587	0.000	0.000	0.000	0.000
43	B	55	LEU	0	-0.031	-0.004	9.846	0.251	0.251	0.000	0.000	0.000	0.000
44	B	56	ILE	0	0.012	0.009	11.358	0.003	0.003	0.000	0.000	0.000	0.000
45	B	57	ILE	0	-0.021	-0.019	12.715	0.076	0.076	0.000	0.000	0.000	0.000
46	B	58	PHE	0	0.014	0.005	16.591	0.015	0.015	0.000	0.000	0.000	0.000
47	B	59	PRO	0	0.003	0.009	20.387	0.016	0.016	0.000	0.000	0.000	0.000
48	B	60	GLU	-1	-0.711	-0.834	22.515	-0.093	-0.093	0.000	0.000	0.000	0.000
49	B	61	TYR	0	-0.001	-0.009	25.190	0.002	0.002	0.000	0.000	0.000	0.000
50	B	62	SER	0	-0.009	-0.008	24.502	0.002	0.002	0.000	0.000	0.000	0.000
51	B	63	THR	0	0.021	-0.003	26.932	-0.008	-0.008	0.000	0.000	0.000	0.000
52	B	64	GLN	0	-0.006	-0.029	29.002	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	65	GLY	0	0.010	0.019	31.137	0.009	0.009	0.000	0.000	0.000	0.000
54	B	66	LEU	0	-0.014	-0.018	30.972	0.003	0.003	0.000	0.000	0.000	0.000
55	B	67	ASN	0	-0.006	-0.011	34.816	0.011	0.011	0.000	0.000	0.000	0.000
56	B	68	THR	0	0.030	0.000	37.465	0.000	0.000	0.000	0.000	0.000	0.000
57	B	69	ALA	0	0.007	0.020	39.588	0.004	0.004	0.000	0.000	0.000	0.000
58	B	70	LYS	1	0.892	0.936	40.820	0.075	0.075	0.000	0.000	0.000	0.000
59	B	71	TRP	0	-0.012	0.022	33.984	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	72	LEU	0	0.020	0.019	37.238	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	73	SER	0	-0.016	-0.026	39.723	0.002	0.002	0.000	0.000	0.000	0.000
62	B	74	GLU	-1	-0.796	-0.916	39.678	-0.071	-0.071	0.000	0.000	0.000	0.000
63	B	75	GLU	-1	-0.883	-0.934	39.634	-0.089	-0.089	0.000	0.000	0.000	0.000
64	B	76	PHE	0	0.021	-0.002	36.603	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	77	LEU	0	-0.026	0.023	35.083	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	78	LEU	0	-0.035	-0.015	31.039	0.001	0.001	0.000	0.000	0.000	0.000
67	B	79	ASP	-1	-0.860	-0.922	33.057	-0.087	-0.087	0.000	0.000	0.000	0.000
68	B	80	VAL	0	-0.037	0.011	26.697	-0.013	-0.013	0.000	0.000	0.000	0.000
69	B	81	PRO	0	0.019	-0.015	27.721	0.011	0.011	0.000	0.000	0.000	0.000
70	B	82	GLY	0	0.058	0.009	29.322	0.014	0.014	0.000	0.000	0.000	0.000
71	B	83	LYS	1	0.907	0.942	30.434	0.115	0.115	0.000	0.000	0.000	0.000
72	B	84	GLU	-1	-0.803	-0.916	29.961	-0.148	-0.148	0.000	0.000	0.000	0.000
73	B	85	THR	0	0.038	0.016	26.013	-0.010	-0.010	0.000	0.000	0.000	0.000
74	B	86	GLU	-1	-0.912	-0.955	25.610	-0.230	-0.230	0.000	0.000	0.000	0.000
75	B	87	LEU	0	-0.016	0.013	26.892	-0.017	-0.017	0.000	0.000	0.000	0.000
76	B	88	TYR	0	-0.014	-0.021	22.854	-0.021	-0.021	0.000	0.000	0.000	0.000
77	B	89	ALA	0	0.035	0.023	22.139	-0.042	-0.042	0.000	0.000	0.000	0.000
78	B	90	LYS	1	0.929	0.965	22.441	0.222	0.222	0.000	0.000	0.000	0.000
79	B	91	ALA	0	0.001	-0.001	22.913	-0.021	-0.021	0.000	0.000	0.000	0.000
80	B	92	CYS	0	-0.018	0.003	18.365	-0.045	-0.045	0.000	0.000	0.000	0.000
81	B	93	LYS	1	0.964	0.987	18.552	0.240	0.240	0.000	0.000	0.000	0.000
82	B	94	GLU	-1	-0.976	-1.002	20.237	-0.347	-0.347	0.000	0.000	0.000	0.000
83	B	95	ALA	0	-0.004	0.006	18.239	-0.015	-0.015	0.000	0.000	0.000	0.000
84	B	96	LYS	1	0.779	0.882	15.439	0.456	0.456	0.000	0.000	0.000	0.000
85	B	97	VAL	0	-0.032	-0.010	13.444	-0.159	-0.159	0.000	0.000	0.000	0.000
86	B	98	TYR	0	0.009	-0.004	10.862	0.182	0.182	0.000	0.000	0.000	0.000
87	B	99	GLY	0	0.023	0.011	14.011	-0.043	-0.043	0.000	0.000	0.000	0.000
88	B	100	VAL	0	-0.028	-0.007	15.071	0.050	0.050	0.000	0.000	0.000	0.000
89	B	101	PHE	0	0.029	0.006	17.924	0.001	0.001	0.000	0.000	0.000	0.000
90	B	102	SER	0	0.025	0.023	21.710	0.024	0.024	0.000	0.000	0.000	0.000
91	B	103	ILE	0	-0.006	0.003	24.720	-0.007	-0.007	0.000	0.000	0.000	0.000
92	B	104	MET	0	-0.042	0.005	28.055	0.013	0.013	0.000	0.000	0.000	0.000
93	B	105	GLU	-1	-0.687	-0.833	29.883	-0.093	-0.093	0.000	0.000	0.000	0.000
94	B	106	ARG	1	0.826	0.899	32.088	0.094	0.094	0.000	0.000	0.000	0.000
95	B	107	ASN	0	-0.017	-0.025	34.882	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	108	PRO	0	0.003	-0.003	34.788	0.001	0.001	0.000	0.000	0.000	0.000
97	B	109	ASP	-1	-0.856	-0.921	37.812	-0.029	-0.029	0.000	0.000	0.000	0.000
98	B	110	SER	0	0.007	-0.002	40.331	0.000	0.000	0.000	0.000	0.000	0.000
99	B	111	ASN	0	-0.053	-0.031	42.683	0.001	0.001	0.000	0.000	0.000	0.000
100	B	112	LYS	1	0.888	0.960	38.384	0.026	0.026	0.000	0.000	0.000	0.000
101	B	113	ASN	0	0.051	0.012	38.208	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	114	PRO	0	-0.017	0.014	35.026	0.002	0.002	0.000	0.000	0.000	0.000
103	B	115	TYR	0	0.011	0.005	30.670	0.007	0.007	0.000	0.000	0.000	0.000
104	B	116	ASN	0	-0.006	-0.015	27.784	-0.017	-0.017	0.000	0.000	0.000	0.000
105	B	117	THR	0	-0.007	-0.029	25.737	0.011	0.011	0.000	0.000	0.000	0.000
106	B	118	ALA	0	0.002	0.011	21.340	-0.014	-0.014	0.000	0.000	0.000	0.000
107	B	119	ILE	0	-0.028	-0.015	21.373	0.019	0.019	0.000	0.000	0.000	0.000
108	B	120	ILE	0	0.003	-0.006	14.693	-0.027	-0.027	0.000	0.000	0.000	0.000
109	B	121	ILE	0	-0.028	-0.009	17.691	0.037	0.037	0.000	0.000	0.000	0.000
110	B	122	ASP	-1	-0.735	-0.873	15.323	-0.482	-0.482	0.000	0.000	0.000	0.000
111	B	123	PRO	0	0.037	0.027	13.385	0.046	0.046	0.000	0.000	0.000	0.000
112	B	124	GLN	0	-0.091	-0.056	15.892	-0.035	-0.035	0.000	0.000	0.000	0.000
113	B	125	GLY	0	-0.061	-0.021	19.434	0.042	0.042	0.000	0.000	0.000	0.000
114	B	126	GLU	-1	-0.884	-0.938	20.169	-0.190	-0.190	0.000	0.000	0.000	0.000
115	B	127	ILE	0	-0.043	-0.029	19.807	-0.030	-0.030	0.000	0.000	0.000	0.000
116	B	128	ILE	0	0.001	0.010	14.933	0.026	0.026	0.000	0.000	0.000	0.000
117	B	129	LEU	0	-0.050	-0.022	16.775	0.039	0.039	0.000	0.000	0.000	0.000
118	B	130	LYS	1	0.826	0.913	19.819	0.078	0.078	0.000	0.000	0.000	0.000
119	B	131	TYR	0	-0.039	-0.046	21.778	0.024	0.024	0.000	0.000	0.000	0.000
120	B	132	ARG	1	0.748	0.859	23.685	0.052	0.052	0.000	0.000	0.000	0.000
121	B	133	LYS	1	0.802	0.889	26.450	0.069	0.069	0.000	0.000	0.000	0.000
122	B	134	LEU	0	-0.009	0.010	25.813	0.004	0.004	0.000	0.000	0.000	0.000
123	B	135	PHE	0	-0.014	-0.005	27.428	0.006	0.006	0.000	0.000	0.000	0.000
124	B	136	PRO	0	0.010	0.009	29.769	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	137	TRP	0	-0.008	0.001	30.978	0.005	0.005	0.000	0.000	0.000	0.000
126	B	138	ASN	0	0.008	0.026	32.671	-0.008	-0.008	0.000	0.000	0.000	0.000
127	B	139	PRO	0	-0.019	-0.026	36.357	0.003	0.003	0.000	0.000	0.000	0.000
128	B	140	ILE	0	-0.014	-0.008	35.313	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	141	GLU	-1	-0.760	-0.883	31.520	-0.062	-0.062	0.000	0.000	0.000	0.000
130	B	142	PRO	0	-0.006	0.011	35.989	0.005	0.005	0.000	0.000	0.000	0.000
131	B	143	TRP	0	-0.035	-0.039	32.422	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	144	TYR	0	-0.029	-0.020	35.024	0.008	0.008	0.000	0.000	0.000	0.000
133	B	145	PRO	0	0.002	0.002	32.456	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	146	GLY	0	-0.003	-0.014	29.472	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	147	ASP	-1	-0.855	-0.924	30.538	-0.029	-0.029	0.000	0.000	0.000	0.000
136	B	148	LEU	0	-0.043	-0.021	26.341	0.004	0.004	0.000	0.000	0.000	0.000
137	B	149	GLY	0	0.004	0.014	25.826	0.004	0.004	0.000	0.000	0.000	0.000
138	B	150	MET	0	0.032	0.005	20.465	-0.015	-0.015	0.000	0.000	0.000	0.000
139	B	151	PRO	0	-0.049	-0.010	20.613	0.026	0.026	0.000	0.000	0.000	0.000
140	B	152	VAL	0	0.020	-0.005	14.825	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	153	CYS	0	-0.059	-0.017	14.030	0.005	0.005	0.000	0.000	0.000	0.000
142	B	154	GLU	-1	-0.891	-0.950	12.127	0.118	0.118	0.000	0.000	0.000	0.000
143	B	155	GLY	0	0.032	0.016	9.934	-0.036	-0.036	0.000	0.000	0.000	0.000
144	B	156	PRO	0	0.004	0.022	6.906	0.123	0.123	0.000	0.000	0.000	0.000
145	B	157	GLY	0	0.058	0.026	3.438	-0.164	0.012	0.023	-0.063	-0.136	0.000
146	B	158	GLY	0	-0.029	-0.015	3.516	1.740	2.446	0.025	-0.313	-0.419	-0.002
147	B	159	SER	0	-0.064	-0.048	6.061	0.435	0.435	0.000	0.000	0.000	0.000
148	B	160	LYS	1	0.929	0.976	7.272	-0.287	-0.287	0.000	0.000	0.000	0.000
149	B	161	LEU	0	0.021	-0.003	9.324	0.056	0.056	0.000	0.000	0.000	0.000
150	B	162	ALA	0	0.051	0.018	12.457	0.028	0.028	0.000	0.000	0.000	0.000
151	B	163	VAL	0	-0.008	0.005	15.534	-0.018	-0.018	0.000	0.000	0.000	0.000
152	B	164	CYS	0	-0.056	0.005	18.051	0.023	0.023	0.000	0.000	0.000	0.000
153	B	165	ILE	0	0.008	-0.016	20.882	-0.024	-0.024	0.000	0.000	0.000	0.000
154	B	166	SER	0	0.011	-0.025	23.591	0.021	0.021	0.000	0.000	0.000	0.000
155	B	167	HIS	0	-0.041	-0.013	24.965	0.018	0.018	0.000	0.000	0.000	0.000
156	B	168	ASP	-1	-0.663	-0.827	24.094	-0.015	-0.015	0.000	0.000	0.000	0.000
157	B	169	GLY	0	-0.019	-0.020	22.623	0.016	0.016	0.000	0.000	0.000	0.000
158	B	170	MET	0	-0.048	-0.011	23.339	0.018	0.018	0.000	0.000	0.000	0.000
159	B	171	ILE	0	-0.021	0.011	25.796	0.009	0.009	0.000	0.000	0.000	0.000
160	B	172	PRO	0	0.027	0.016	23.933	0.006	0.006	0.000	0.000	0.000	0.000
161	B	173	GLU	-1	-0.834	-0.928	23.686	0.105	0.105	0.000	0.000	0.000	0.000
162	B	174	LEU	0	0.000	0.006	22.590	0.009	0.009	0.000	0.000	0.000	0.000
163	B	175	ALA	0	0.012	0.007	19.563	0.003	0.003	0.000	0.000	0.000	0.000
164	B	176	ARG	1	0.875	0.930	19.369	-0.200	-0.200	0.000	0.000	0.000	0.000
165	B	177	GLU	-1	-0.904	-0.950	20.974	0.129	0.129	0.000	0.000	0.000	0.000
166	B	178	ALA	0	0.011	-0.004	17.267	0.007	0.007	0.000	0.000	0.000	0.000
167	B	179	ALA	0	-0.022	-0.018	16.307	0.020	0.020	0.000	0.000	0.000	0.000
168	B	180	TYR	0	-0.070	-0.024	17.369	0.048	0.048	0.000	0.000	0.000	0.000
169	B	181	LYS	1	0.862	0.940	19.305	-0.059	-0.059	0.000	0.000	0.000	0.000
170	B	182	GLY	0	-0.011	-0.008	15.714	-0.024	-0.024	0.000	0.000	0.000	0.000
171	B	183	CYS	0	-0.056	-0.002	13.088	0.081	0.081	0.000	0.000	0.000	0.000
172	B	184	ASN	0	0.029	0.002	8.563	-0.186	-0.186	0.000	0.000	0.000	0.000
173	B	185	VAL	0	-0.002	0.002	7.221	0.100	0.100	0.000	0.000	0.000	0.000
174	B	186	TYR	0	0.029	-0.022	10.436	-0.102	-0.102	0.000	0.000	0.000	0.000
175	B	187	ILE	0	0.011	0.006	12.641	-0.020	-0.020	0.000	0.000	0.000	0.000
176	B	188	ARG	1	0.810	0.882	15.317	0.042	0.042	0.000	0.000	0.000	0.000
177	B	189	ILE	0	0.016	0.012	18.795	-0.022	-0.022	0.000	0.000	0.000	0.000
178	B	190	SER	0	-0.007	-0.042	20.754	0.030	0.030	0.000	0.000	0.000	0.000
179	B	191	GLY	0	0.023	0.024	23.904	-0.016	-0.016	0.000	0.000	0.000	0.000
180	B	192	TYR	0	0.058	0.006	27.268	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	193	SER	0	0.008	0.016	27.381	0.006	0.006	0.000	0.000	0.000	0.000
182	B	194	THR	0	0.034	0.026	29.100	0.006	0.006	0.000	0.000	0.000	0.000
183	B	195	GLN	0	-0.021	-0.014	31.317	0.010	0.010	0.000	0.000	0.000	0.000
184	B	196	VAL	0	-0.042	-0.022	29.831	0.007	0.007	0.000	0.000	0.000	0.000
185	B	197	ASN	0	-0.058	-0.052	26.689	0.007	0.007	0.000	0.000	0.000	0.000
186	B	198	ASP	-1	-0.826	-0.911	26.788	0.004	0.004	0.000	0.000	0.000	0.000
187	B	199	GLN	0	-0.003	-0.025	26.808	0.004	0.004	0.000	0.000	0.000	0.000
188	B	200	TRP	0	-0.007	0.024	20.366	0.012	0.012	0.000	0.000	0.000	0.000
189	B	201	ILE	0	0.066	0.040	21.892	0.008	0.008	0.000	0.000	0.000	0.000
190	B	202	LEU	0	-0.036	-0.020	21.916	0.021	0.021	0.000	0.000	0.000	0.000
191	B	203	THR	0	0.029	-0.012	22.945	0.017	0.017	0.000	0.000	0.000	0.000
192	B	204	ASN	0	0.030	0.030	18.329	0.022	0.022	0.000	0.000	0.000	0.000
193	B	205	ARG	1	0.922	0.969	17.952	-0.120	-0.120	0.000	0.000	0.000	0.000
194	B	206	SER	0	0.018	-0.002	19.021	0.036	0.036	0.000	0.000	0.000	0.000
195	B	207	ASN	0	-0.040	-0.036	18.821	0.035	0.035	0.000	0.000	0.000	0.000
196	B	208	ALA	0	-0.004	0.020	14.988	0.019	0.019	0.000	0.000	0.000	0.000
197	B	209	TRP	0	0.042	0.010	16.311	0.064	0.064	0.000	0.000	0.000	0.000
198	B	210	HIS	0	-0.026	-0.013	18.445	0.043	0.043	0.000	0.000	0.000	0.000
199	B	211	ASN	0	-0.028	-0.026	17.154	-0.005	-0.005	0.000	0.000	0.000	0.000
200	B	212	LEU	0	0.005	0.031	14.625	0.041	0.041	0.000	0.000	0.000	0.000
201	B	213	MET	0	-0.068	-0.016	11.719	0.120	0.120	0.000	0.000	0.000	0.000
202	B	214	TYR	0	0.031	0.015	6.734	-0.195	-0.195	0.000	0.000	0.000	0.000
203	B	215	THR	0	-0.067	-0.027	11.106	-0.065	-0.065	0.000	0.000	0.000	0.000
204	B	216	VAL	0	0.011	0.010	10.412	-0.016	-0.016	0.000	0.000	0.000	0.000
205	B	217	SER	0	-0.010	-0.011	13.656	-0.011	-0.011	0.000	0.000	0.000	0.000
206	B	218	VAL	0	0.010	0.010	17.350	-0.014	-0.014	0.000	0.000	0.000	0.000
207	B	219	ASN	0	-0.078	-0.023	19.667	0.024	0.024	0.000	0.000	0.000	0.000
208	B	220	LEU	0	0.000	0.006	23.460	-0.020	-0.020	0.000	0.000	0.000	0.000
209	B	221	ALA	0	-0.044	0.001	25.789	0.015	0.015	0.000	0.000	0.000	0.000
210	B	222	GLY	0	0.037	0.026	27.320	0.010	0.010	0.000	0.000	0.000	0.000
211	B	223	TYR	0	-0.013	-0.035	30.320	-0.006	-0.006	0.000	0.000	0.000	0.000
212	B	224	ASP	-1	-0.830	-0.912	33.295	-0.063	-0.063	0.000	0.000	0.000	0.000
213	B	225	ASN	0	0.015	0.023	36.395	-0.007	-0.007	0.000	0.000	0.000	0.000
214	B	226	VAL	0	-0.078	-0.042	37.012	0.001	0.001	0.000	0.000	0.000	0.000
215	B	227	PHE	0	0.028	0.006	35.944	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	228	TYR	0	-0.067	-0.001	32.500	-0.002	-0.002	0.000	0.000	0.000	0.000
217	B	229	TYR	0	-0.022	-0.049	30.130	-0.013	-0.013	0.000	0.000	0.000	0.000
218	B	230	PHE	0	-0.057	-0.030	29.032	0.012	0.012	0.000	0.000	0.000	0.000
219	B	231	GLY	0	-0.001	0.004	25.121	0.010	0.010	0.000	0.000	0.000	0.000
220	B	232	GLU	-1	-0.839	-0.917	22.797	-0.073	-0.073	0.000	0.000	0.000	0.000
221	B	233	GLY	0	-0.029	-0.022	18.648	0.013	0.013	0.000	0.000	0.000	0.000
222	B	234	GLN	0	0.001	-0.002	17.061	0.003	0.003	0.000	0.000	0.000	0.000
223	B	235	ILE	0	0.006	0.019	10.296	-0.012	-0.012	0.000	0.000	0.000	0.000
224	B	236	CYS	0	-0.055	-0.014	13.489	0.020	0.020	0.000	0.000	0.000	0.000
225	B	237	ASN	0	0.073	0.023	10.620	0.175	0.175	0.000	0.000	0.000	0.000
226	B	238	PHE	0	-0.016	-0.006	9.776	-0.094	-0.094	0.000	0.000	0.000	0.000
227	B	239	ASP	-1	-0.825	-0.928	12.895	0.458	0.458	0.000	0.000	0.000	0.000
228	B	240	GLY	0	-0.008	0.000	15.623	-0.058	-0.058	0.000	0.000	0.000	0.000
229	B	241	THR	0	-0.059	-0.029	15.425	-0.086	-0.086	0.000	0.000	0.000	0.000
230	B	242	THR	0	-0.030	-0.022	14.966	0.017	0.017	0.000	0.000	0.000	0.000
231	B	243	LEU	0	-0.038	-0.017	9.831	0.018	0.018	0.000	0.000	0.000	0.000
232	B	244	VAL	0	-0.016	-0.001	12.325	-0.032	-0.032	0.000	0.000	0.000	0.000
233	B	245	GLN	0	-0.025	-0.020	15.127	0.034	0.034	0.000	0.000	0.000	0.000
234	B	246	GLY	0	0.008	0.021	18.663	-0.012	-0.012	0.000	0.000	0.000	0.000
235	B	247	HIS	0	-0.026	-0.029	20.640	0.030	0.030	0.000	0.000	0.000	0.000
236	B	248	ARG	1	0.939	0.965	24.275	0.053	0.053	0.000	0.000	0.000	0.000
237	B	249	ASN	0	-0.055	-0.024	25.934	0.013	0.013	0.000	0.000	0.000	0.000
238	B	250	PRO	0	0.013	-0.008	25.405	-0.015	-0.015	0.000	0.000	0.000	0.000
239	B	251	TRP	0	-0.056	-0.036	23.989	-0.003	-0.003	0.000	0.000	0.000	0.000
240	B	252	GLU	-1	-0.761	-0.865	21.422	-0.199	-0.199	0.000	0.000	0.000	0.000
241	B	253	ILE	0	-0.039	-0.016	16.217	-0.009	-0.009	0.000	0.000	0.000	0.000
242	B	254	VAL	0	0.012	0.014	14.452	-0.007	-0.007	0.000	0.000	0.000	0.000
243	B	255	THR	0	-0.016	-0.002	11.807	-0.044	-0.044	0.000	0.000	0.000	0.000
244	B	256	GLY	0	0.052	0.012	9.540	0.180	0.180	0.000	0.000	0.000	0.000
245	B	257	GLU	-1	-0.933	-0.964	3.520	-5.121	-5.138	0.007	-0.069	0.080	0.000
246	B	258	ILE	0	-0.029	-0.006	4.581	0.877	1.000	-0.001	-0.039	-0.084	0.000
247	B	259	TYR	0	0.075	0.017	2.431	-3.117	-1.886	5.745	-4.035	-2.941	-0.020
248	B	260	PRO	0	0.022	0.007	2.475	-0.701	-0.891	1.129	-0.346	-0.593	-0.002
249	B	261	LYS	1	1.007	1.011	4.517	-2.756	-2.733	-0.001	-0.009	-0.014	0.000
250	B	262	MET	0	-0.052	-0.029	5.445	-0.968	-0.968	0.000	0.000	0.000	0.000
251	B	263	ALA	0	0.042	0.040	7.969	-0.496	-0.496	0.000	0.000	0.000	0.000
252	B	264	ASP	-1	-0.857	-0.926	8.949	1.193	1.193	0.000	0.000	0.000	0.000
253	B	265	ASN	0	-0.026	-0.034	10.252	-0.369	-0.369	0.000	0.000	0.000	0.000
254	B	266	ALA	0	0.004	0.020	12.198	-0.196	-0.196	0.000	0.000	0.000	0.000
255	B	267	ARG	1	0.852	0.914	13.245	-0.758	-0.758	0.000	0.000	0.000	0.000
256	B	268	LEU	0	-0.055	-0.014	14.145	-0.100	-0.100	0.000	0.000	0.000	0.000
257	B	269	SER	0	-0.038	-0.022	15.770	-0.076	-0.076	0.000	0.000	0.000	0.000
258	B	270	TRP	0	-0.010	0.009	15.928	-0.063	-0.063	0.000	0.000	0.000	0.000
259	B	271	GLY	0	0.031	0.015	19.516	-0.025	-0.025	0.000	0.000	0.000	0.000
260	B	272	LEU	0	-0.045	-0.034	23.233	-0.024	-0.024	0.000	0.000	0.000	0.000
261	B	273	GLU	-1	-0.865	-0.926	20.423	0.426	0.426	0.000	0.000	0.000	0.000
262	B	274	ASN	0	-0.064	-0.026	19.111	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	275	ASN	0	-0.007	-0.033	21.314	-0.046	-0.046	0.000	0.000	0.000	0.000
264	B	276	ILE	0	-0.003	0.003	18.431	-0.037	-0.037	0.000	0.000	0.000	0.000
265	B	277	TYR	0	0.000	0.018	21.845	-0.029	-0.029	0.000	0.000	0.000	0.000
266	B	278	ASN	0	0.024	-0.011	23.371	-0.030	-0.030	0.000	0.000	0.000	0.000
267	B	279	LEU	0	-0.041	-0.005	25.524	-0.021	-0.021	0.000	0.000	0.000	0.000
268	B	280	GLY	0	0.027	0.021	26.736	-0.019	-0.019	0.000	0.000	0.000	0.000
269	B	281	HIS	1	0.789	0.896	26.149	-0.239	-0.239	0.000	0.000	0.000	0.000
270	B	282	ARG	1	0.970	0.989	29.580	-0.126	-0.126	0.000	0.000	0.000	0.000
271	B	283	GLY	0	0.021	0.013	31.647	-0.008	-0.008	0.000	0.000	0.000	0.000
272	B	284	TYR	0	0.042	-0.001	26.084	-0.013	-0.013	0.000	0.000	0.000	0.000
273	B	285	VAL	0	-0.036	-0.005	31.631	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	286	ALA	0	-0.008	-0.002	33.840	-0.006	-0.006	0.000	0.000	0.000	0.000
275	B	287	LYS	1	0.931	0.978	35.809	-0.140	-0.140	0.000	0.000	0.000	0.000
276	B	288	PRO	0	0.068	0.037	33.929	0.009	0.009	0.000	0.000	0.000	0.000
277	B	289	GLY	0	0.005	0.008	31.036	-0.007	-0.007	0.000	0.000	0.000	0.000
278	B	290	GLY	0	0.009	-0.008	31.277	0.007	0.007	0.000	0.000	0.000	0.000
279	B	291	GLU	-1	-0.941	-0.982	32.764	0.115	0.115	0.000	0.000	0.000	0.000
280	B	292	HIS	0	-0.060	-0.028	31.217	0.001	0.001	0.000	0.000	0.000	0.000
281	B	293	ASP	-1	-0.863	-0.911	32.946	0.101	0.101	0.000	0.000	0.000	0.000
282	B	294	ALA	0	0.022	-0.002	32.018	0.001	0.001	0.000	0.000	0.000	0.000
283	B	295	GLY	0	-0.010	0.001	33.860	0.000	0.000	0.000	0.000	0.000	0.000
284	B	296	LEU	0	-0.022	-0.014	32.249	-0.005	-0.005	0.000	0.000	0.000	0.000
285	B	297	THR	0	0.024	-0.001	36.591	0.001	0.001	0.000	0.000	0.000	0.000
286	B	298	TYR	0	0.035	-0.003	30.375	0.000	0.000	0.000	0.000	0.000	0.000
287	B	299	ILE	0	0.019	0.029	30.866	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	300	LYS	1	0.902	0.934	34.354	-0.092	-0.092	0.000	0.000	0.000	0.000
289	B	301	ASP	-1	-0.910	-0.965	37.291	0.051	0.051	0.000	0.000	0.000	0.000
290	B	302	LEU	0	-0.015	-0.010	31.758	-0.005	-0.005	0.000	0.000	0.000	0.000
291	B	303	ALA	0	-0.019	0.003	34.212	-0.004	-0.004	0.000	0.000	0.000	0.000
292	B	304	ALA	0	-0.064	-0.034	35.246	-0.003	-0.003	0.000	0.000	0.000	0.000
293	B	305	GLY	0	0.002	0.013	37.532	-0.005	-0.005	0.000	0.000	0.000	0.000
294	B	306	LYS	1	0.867	0.939	38.722	-0.055	-0.055	0.000	0.000	0.000	0.000
295	B	307	TYR	0	-0.024	-0.014	35.352	0.004	0.004	0.000	0.000	0.000	0.000
296	B	308	LYS	1	0.970	0.991	39.275	-0.029	-0.029	0.000	0.000	0.000	0.000
297	B	309	LEU	0	-0.030	-0.017	38.205	0.004	0.004	0.000	0.000	0.000	0.000
298	B	310	PRO	0	-0.006	-0.015	42.136	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	311	TRP	0	0.022	0.006	39.712	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	312	GLU	-1	-0.812	-0.914	41.569	0.024	0.024	0.000	0.000	0.000	0.000
301	B	313	ASP	-1	-0.952	-0.974	45.269	0.017	0.017	0.000	0.000	0.000	0.000
302	B	314	HIS	0	-0.033	-0.011	48.208	-0.003	-0.003	0.000	0.000	0.000	0.000
303	B	315	MET	0	-0.070	-0.022	40.721	0.000	0.000	0.000	0.000	0.000	0.000
304	B	316	LYS	1	0.962	0.967	45.814	-0.010	-0.010	0.000	0.000	0.000	0.000
305	B	317	ILE	0	0.016	0.013	41.745	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	318	LYS	1	0.913	0.956	42.434	-0.008	-0.008	0.000	0.000	0.000	0.000
307	B	319	ASP	-1	-0.842	-0.905	43.051	-0.010	-0.010	0.000	0.000	0.000	0.000
308	B	320	GLY	0	0.056	0.009	42.376	0.000	0.000	0.000	0.000	0.000	0.000
309	B	321	SER	0	-0.030	-0.013	42.997	-0.003	-0.003	0.000	0.000	0.000	0.000
310	B	322	ILE	0	-0.049	-0.020	43.303	-0.001	-0.001	0.000	0.000	0.000	0.000
311	B	323	TYR	0	0.010	-0.010	39.544	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	324	GLY	0	-0.016	0.004	44.086	-0.003	-0.003	0.000	0.000	0.000	0.000
313	B	325	TYR	0	-0.035	-0.013	39.398	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	326	PRO	0	-0.010	-0.003	45.129	0.003	0.003	0.000	0.000	0.000	0.000
315	B	327	THR	0	0.010	-0.006	45.686	-0.001	-0.001	0.000	0.000	0.000	0.000
316	B	328	THR	0	-0.030	-0.006	47.417	0.001	0.001	0.000	0.000	0.000	0.000
317	B	329	GLY	0	0.022	0.024	44.629	0.002	0.002	0.000	0.000	0.000	0.000
318	B	330	GLY	0	-0.001	-0.005	44.307	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	331	ARG	1	0.841	0.948	41.083	0.052	0.052	0.000	0.000	0.000	0.000
320	B	332	PHE	0	-0.010	-0.027	41.955	0.000	0.000	0.000	0.000	0.000	0.000
321	B	333	GLY	0	0.051	0.018	42.865	-0.002	-0.002	0.000	0.000	0.000	0.000
322	B	334	LYS	1	0.914	0.978	43.346	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:13:GLY)