FMO DATABASE

FMODB ID: 4J5KN

Calculation Name: 1DQZ-A-Xray372

Preferred Name: Fibonectin-binding protein C

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1DQZ

Chain ID: A

ChEMBL ID: CHEMBL4624

UniProt ID: P9WQN9

Base Structure: X-ray

Registration Date: 2023-09-23

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	280
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3981548.86266
FMO2-HF: Nuclear repulsion	3873074.491651
FMO2-HF: Total energy	-108474.371009
FMO2-MP2: Total energy	-108791.438266

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:3:ARG)

Summations of interaction energy for fragment #1(A:3:ARG)

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.
-98.763	-96.261	0.015	-1.441	-1.077	0.001

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.975 / q_NPA : 0.987

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	5	GLY	0	0.026	0.016	3.452	-11.566	-9.140	0.016	-1.436	-1.006	0.001
4	A	6	LEU	0	0.022	0.013	4.798	-6.191	-6.115	-0.001	-0.005	-0.071	0.000
5	A	7	PRO	0	-0.053	-0.015	4.908	1.083	1.083	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.009	0.002	6.749	2.242	2.242	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.839	-0.904	10.170	-25.870	-25.870	0.000	0.000	0.000	0.000
8	A	10	TYR	0	-0.041	-0.050	12.480	1.187	1.187	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.064	-0.031	14.194	0.083	0.083	0.000	0.000	0.000	0.000
10	A	12	GLN	0	0.030	0.025	17.935	1.351	1.351	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.007	-0.002	20.552	-0.154	-0.154	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.016	0.016	22.937	0.480	0.480	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.041	-0.031	26.460	0.040	0.040	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.001	-0.013	29.132	0.272	0.272	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.090	-0.066	31.834	0.364	0.364	0.000	0.000	0.000	0.000
16	A	18	MET	0	0.006	0.036	29.898	0.384	0.384	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.021	0.007	33.331	0.117	0.117	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.857	0.929	30.107	9.454	9.454	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.854	-0.925	24.634	-12.194	-12.194	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.036	-0.022	24.567	0.217	0.217	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.894	0.950	21.912	11.852	11.852	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.005	-0.011	18.308	0.381	0.381	0.000	0.000	0.000	0.000
23	A	25	GLN	0	-0.004	-0.003	16.406	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	26	PHE	0	-0.006	-0.007	11.378	0.561	0.561	0.000	0.000	0.000	0.000
25	A	27	GLN	0	0.042	0.025	9.105	-2.411	-2.411	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.013	0.006	9.587	1.392	1.392	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.027	-0.036	8.203	-3.773	-3.773	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.029	0.023	9.516	0.603	0.603	0.000	0.000	0.000	0.000
29	A	31	PRO	0	0.005	0.019	12.040	0.305	0.305	0.000	0.000	0.000	0.000
30	A	32	HIS	1	0.915	0.985	15.073	15.857	15.857	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.005	-0.006	15.823	-1.117	-1.117	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.038	0.025	17.482	1.038	1.038	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.038	-0.030	18.920	-0.418	-0.418	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.018	0.009	18.786	0.587	0.587	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.023	-0.019	22.244	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.686	-0.843	25.539	-11.686	-11.686	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.021	0.015	27.073	0.375	0.375	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.020	-0.036	30.564	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.914	0.944	32.655	9.113	9.113	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.011	0.035	28.360	-0.083	-0.083	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.039	-0.032	27.262	0.627	0.627	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.904	-0.972	27.268	-10.683	-10.683	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.906	-0.923	23.941	-12.275	-12.275	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.007	-0.016	18.491	-0.700	-0.700	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.009	-0.002	21.290	0.592	0.592	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.051	0.009	22.654	-0.335	-0.335	0.000	0.000	0.000	0.000
47	A	49	TRP	0	-0.017	-0.030	20.948	0.010	0.010	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.855	-0.909	17.338	-17.809	-17.809	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.054	-0.009	20.006	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.100	-0.063	23.126	0.492	0.492	0.000	0.000	0.000	0.000
51	A	53	THR	0	-0.069	-0.041	21.323	0.317	0.317	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.076	0.046	18.334	-0.447	-0.447	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.024	0.019	17.199	-0.950	-0.950	0.000	0.000	0.000	0.000
54	A	56	PHE	0	0.001	-0.020	12.709	-0.837	-0.837	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.916	-0.965	12.800	-21.189	-21.189	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.821	-0.902	13.838	-15.765	-15.765	0.000	0.000	0.000	0.000
57	A	59	TYR	0	-0.019	-0.039	14.629	0.219	0.219	0.000	0.000	0.000	0.000
58	A	60	TYR	0	0.010	0.034	5.453	-4.047	-4.047	0.000	0.000	0.000	0.000
59	A	61	GLN	0	-0.078	-0.047	6.518	3.137	3.137	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.003	0.003	10.376	1.456	1.456	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.009	0.009	11.819	1.449	1.449	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.028	-0.008	12.928	1.007	1.007	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.005	-0.004	12.415	-2.064	-2.064	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.015	0.002	13.380	1.487	1.487	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.016	-0.004	14.922	-0.866	-0.866	0.000	0.000	0.000	0.000
66	A	68	MET	0	-0.002	0.016	16.828	0.957	0.957	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.021	-0.007	19.848	-0.154	-0.154	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.001	0.012	21.375	0.125	0.125	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.077	0.051	24.109	0.232	0.232	0.000	0.000	0.000	0.000
70	A	72	GLY	0	-0.030	-0.022	27.884	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	73	GLN	0	0.020	0.031	30.830	0.161	0.161	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.030	-0.040	32.978	0.169	0.169	0.000	0.000	0.000	0.000
73	A	75	SER	0	0.021	-0.002	31.994	0.221	0.221	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.057	-0.023	34.126	0.138	0.138	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.036	-0.002	27.496	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	78	THR	0	0.036	0.031	31.907	0.041	0.041	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.807	-0.882	34.578	-9.211	-9.211	0.000	0.000	0.000	0.000
78	A	80	TRP	0	-0.067	-0.032	36.729	0.273	0.273	0.000	0.000	0.000	0.000
79	A	81	TYR	0	-0.072	-0.052	39.565	-0.079	-0.079	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.057	-0.023	42.610	0.107	0.107	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.009	0.005	40.811	-0.126	-0.126	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.002	-0.016	40.676	0.239	0.239	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.074	-0.031	42.469	0.139	0.139	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.026	-0.001	45.878	0.077	0.077	0.000	0.000	0.000	0.000
85	A	87	ASN	0	0.006	0.004	39.812	0.152	0.152	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.008	0.012	42.023	-0.111	-0.111	0.000	0.000	0.000	0.000
87	A	89	GLN	0	0.003	0.029	36.151	0.093	0.093	0.000	0.000	0.000	0.000
88	A	90	ASN	0	0.005	-0.013	37.410	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	91	TYR	0	0.005	-0.006	33.423	-0.054	-0.054	0.000	0.000	0.000	0.000
90	A	92	THR	0	0.016	0.002	38.163	0.159	0.159	0.000	0.000	0.000	0.000
91	A	93	TYR	0	0.041	0.009	32.774	-0.296	-0.296	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.867	0.901	33.711	8.416	8.416	0.000	0.000	0.000	0.000
93	A	95	TRP	0	0.073	0.032	26.079	-0.310	-0.310	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.738	-0.785	30.055	-9.223	-9.223	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.048	-0.049	30.812	-0.216	-0.216	0.000	0.000	0.000	0.000
96	A	98	PHE	0	0.016	0.005	23.811	-0.249	-0.249	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.003	-0.011	25.161	-0.485	-0.485	0.000	0.000	0.000	0.000
98	A	100	THR	0	-0.026	-0.025	25.976	-0.289	-0.289	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.827	0.911	28.201	9.506	9.506	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.769	-0.859	26.630	-10.654	-10.654	0.000	0.000	0.000	0.000
101	A	103	MET	0	0.015	0.024	21.557	-0.478	-0.478	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.004	0.010	21.724	-0.718	-0.718	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.004	0.009	21.684	-0.466	-0.466	0.000	0.000	0.000	0.000
104	A	106	TRP	0	0.039	0.012	17.118	-0.671	-0.671	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.044	0.010	16.530	-0.734	-0.734	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.015	0.014	16.986	-0.866	-0.866	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.068	-0.042	18.048	-0.558	-0.558	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.076	-0.049	16.897	-0.468	-0.468	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.759	0.861	11.730	22.551	22.551	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.003	0.027	12.838	-1.240	-1.240	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.035	-0.018	14.322	-0.330	-0.330	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.043	-0.037	16.263	0.987	0.987	0.000	0.000	0.000	0.000
113	A	115	PRO	0	0.009	0.008	19.450	0.035	0.035	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.045	-0.023	22.576	0.443	0.443	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.011	0.003	22.069	-0.626	-0.626	0.000	0.000	0.000	0.000
116	A	118	ASN	0	-0.025	-0.009	20.024	-1.154	-1.154	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.051	0.021	21.705	0.573	0.573	0.000	0.000	0.000	0.000
118	A	120	ALA	0	-0.027	0.011	22.874	-0.455	-0.455	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.022	-0.004	23.381	0.414	0.414	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.026	0.020	25.545	-0.280	-0.280	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.012	0.000	27.106	0.164	0.164	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.004	-0.013	30.169	0.096	0.096	0.000	0.000	0.000	0.000
123	A	125	MET	0	-0.073	0.014	31.429	0.172	0.172	0.000	0.000	0.000	0.000
124	A	126	SER	0	0.007	-0.024	29.162	0.109	0.109	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.018	0.023	30.841	-0.210	-0.210	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.019	-0.014	32.256	0.017	0.017	0.000	0.000	0.000	0.000
127	A	129	SER	0	0.000	-0.022	31.244	0.064	0.064	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.003	0.020	28.880	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.017	0.008	30.326	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.026	-0.005	33.210	0.129	0.129	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.003	-0.008	28.353	0.072	0.072	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.040	0.015	30.030	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.068	-0.030	31.433	0.143	0.143	0.000	0.000	0.000	0.000
134	A	136	TYR	0	-0.094	-0.063	34.504	0.330	0.330	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.062	-0.036	30.237	0.099	0.099	0.000	0.000	0.000	0.000
136	A	138	PRO	0	0.036	0.023	29.991	-0.393	-0.393	0.000	0.000	0.000	0.000
137	A	139	GLN	0	0.008	0.002	28.820	-0.225	-0.225	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.006	-0.016	24.344	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	PHE	0	-0.043	-0.024	23.924	-0.552	-0.552	0.000	0.000	0.000	0.000
140	A	142	PRO	0	0.019	0.027	25.423	0.377	0.377	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.008	-0.038	25.130	0.165	0.165	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.004	-0.006	26.790	-0.229	-0.229	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.010	0.011	27.128	0.243	0.243	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.026	-0.012	29.005	-0.068	-0.068	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.025	-0.011	26.845	0.223	0.223	0.000	0.000	0.000	0.000
146	A	148	SER	0	0.008	-0.043	31.405	-0.133	-0.133	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.014	0.019	34.784	0.036	0.036	0.000	0.000	0.000	0.000
148	A	150	PHE	0	-0.031	-0.014	35.500	0.236	0.236	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.003	-0.014	35.993	0.013	0.013	0.000	0.000	0.000	0.000
150	A	152	ASN	0	0.014	-0.005	39.752	0.138	0.138	0.000	0.000	0.000	0.000
151	A	153	PRO	0	0.001	0.005	40.283	0.178	0.178	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.058	-0.050	43.065	0.176	0.176	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.912	-0.928	46.131	-6.270	-6.270	0.000	0.000	0.000	0.000
154	A	156	SER	0	0.002	-0.044	48.166	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	157	TRP	0	-0.009	-0.008	49.624	0.004	0.004	0.000	0.000	0.000	0.000
156	A	158	TRP	0	0.009	0.016	42.655	-0.147	-0.147	0.000	0.000	0.000	0.000
157	A	159	PRO	0	0.028	0.020	45.237	-0.114	-0.114	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.025	-0.010	46.343	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.020	-0.008	44.986	-0.039	-0.039	0.000	0.000	0.000	0.000
160	A	162	ILE	0	0.002	0.003	40.696	-0.127	-0.127	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.017	0.002	42.469	-0.126	-0.126	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.033	-0.015	44.517	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.046	0.032	40.201	-0.077	-0.077	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.053	-0.028	39.078	-0.142	-0.142	0.000	0.000	0.000	0.000
165	A	167	ASN	0	-0.044	-0.002	40.684	-0.047	-0.047	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.905	-0.962	41.877	-7.216	-7.216	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.079	-0.021	35.952	-0.175	-0.175	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.056	0.009	38.049	-0.145	-0.145	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.006	0.018	38.986	0.033	0.033	0.000	0.000	0.000	0.000
170	A	172	TYR	0	-0.058	-0.028	35.712	0.133	0.133	0.000	0.000	0.000	0.000
171	A	173	ASN	0	0.017	0.002	41.326	0.134	0.134	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.076	0.015	42.732	-0.062	-0.062	0.000	0.000	0.000	0.000
173	A	175	ASN	0	-0.048	-0.015	43.773	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	SER	0	-0.009	-0.006	43.263	0.054	0.054	0.000	0.000	0.000	0.000
175	A	177	MET	0	-0.027	0.013	38.986	-0.144	-0.144	0.000	0.000	0.000	0.000
176	A	178	TRP	0	0.035	-0.017	37.800	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.104	0.065	43.819	0.124	0.124	0.000	0.000	0.000	0.000
178	A	180	PRO	0	-0.027	-0.026	47.387	-0.052	-0.052	0.000	0.000	0.000	0.000
179	A	181	SER	0	0.045	0.022	48.474	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.014	-0.007	49.554	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.860	-0.895	47.212	-6.658	-6.658	0.000	0.000	0.000	0.000
182	A	184	PRO	0	0.037	0.006	47.298	-0.071	-0.071	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.022	-0.004	43.014	-0.134	-0.134	0.000	0.000	0.000	0.000
184	A	186	TRP	0	-0.006	-0.009	42.941	-0.252	-0.252	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.959	0.964	43.610	6.426	6.426	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.763	0.866	36.650	8.228	8.228	0.000	0.000	0.000	0.000
187	A	189	ASN	0	0.023	0.007	38.549	-0.375	-0.375	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.716	-0.828	39.382	-7.409	-7.409	0.000	0.000	0.000	0.000
189	A	191	PRO	0	-0.002	-0.009	37.093	0.059	0.059	0.000	0.000	0.000	0.000
190	A	192	MET	0	0.016	0.031	39.352	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.057	-0.031	42.524	0.117	0.117	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.033	-0.010	39.494	0.068	0.068	0.000	0.000	0.000	0.000
193	A	195	ILE	0	0.039	0.040	39.954	-0.212	-0.212	0.000	0.000	0.000	0.000
194	A	196	PRO	0	0.050	0.022	40.471	-0.136	-0.136	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.878	0.941	38.329	7.646	7.646	0.000	0.000	0.000	0.000
196	A	198	LEU	0	0.001	0.004	34.313	-0.158	-0.158	0.000	0.000	0.000	0.000
197	A	199	VAL	0	-0.043	-0.014	36.733	-0.203	-0.203	0.000	0.000	0.000	0.000
198	A	200	ALA	0	-0.038	-0.020	38.968	-0.064	-0.064	0.000	0.000	0.000	0.000
199	A	201	ASN	0	-0.018	-0.014	34.322	0.045	0.045	0.000	0.000	0.000	0.000
200	A	202	ASN	0	-0.054	-0.020	34.034	-0.049	-0.049	0.000	0.000	0.000	0.000
201	A	203	THR	0	0.017	0.015	30.842	-0.120	-0.120	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.777	0.875	28.846	10.469	10.469	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.037	-0.019	29.973	-0.250	-0.250	0.000	0.000	0.000	0.000
204	A	206	TRP	0	0.010	0.007	28.428	0.108	0.108	0.000	0.000	0.000	0.000
205	A	207	VAL	0	-0.011	-0.015	31.156	-0.128	-0.128	0.000	0.000	0.000	0.000
206	A	208	TYR	0	0.033	0.017	31.877	0.121	0.121	0.000	0.000	0.000	0.000
207	A	209	CYS	0	-0.050	-0.010	33.878	0.077	0.077	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.040	0.032	36.379	0.081	0.081	0.000	0.000	0.000	0.000
209	A	211	ASN	0	0.010	-0.018	37.372	0.077	0.077	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.001	0.004	39.655	0.219	0.219	0.000	0.000	0.000	0.000
211	A	213	THR	0	-0.067	-0.025	40.772	0.160	0.160	0.000	0.000	0.000	0.000
212	A	214	PRO	0	-0.038	-0.014	37.665	-0.160	-0.160	0.000	0.000	0.000	0.000
213	A	215	SER	0	0.031	0.004	34.876	0.118	0.118	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.907	-0.967	32.801	-9.492	-9.492	0.000	0.000	0.000	0.000
215	A	217	LEU	0	0.005	0.008	29.329	-0.168	-0.168	0.000	0.000	0.000	0.000
216	A	218	GLY	0	0.021	0.026	31.661	-0.217	-0.217	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.003	0.002	34.043	0.119	0.119	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.817	-0.882	35.017	-7.543	-7.543	0.000	0.000	0.000	0.000
219	A	221	ASN	0	0.024	0.009	36.499	0.209	0.209	0.000	0.000	0.000	0.000
220	A	222	ILE	0	0.041	0.004	40.283	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	223	PRO	0	0.027	0.014	39.619	0.038	0.038	0.000	0.000	0.000	0.000
222	A	224	ALA	0	0.047	0.026	36.685	0.004	0.004	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.856	0.922	38.464	7.414	7.414	0.000	0.000	0.000	0.000
224	A	226	PHE	0	-0.032	-0.016	41.091	0.077	0.077	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.013	-0.001	38.400	0.083	0.083	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.720	-0.816	35.921	-8.836	-8.836	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.012	0.010	39.620	0.055	0.055	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.099	-0.044	43.160	0.135	0.135	0.000	0.000	0.000	0.000
229	A	231	THR	0	-0.001	-0.013	38.358	0.178	0.178	0.000	0.000	0.000	0.000
230	A	232	LEU	0	0.024	0.024	40.157	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.969	0.979	41.832	6.505	6.505	0.000	0.000	0.000	0.000
232	A	234	THR	0	0.035	0.023	42.226	0.109	0.109	0.000	0.000	0.000	0.000
233	A	235	ASN	0	-0.022	-0.026	37.598	-0.189	-0.189	0.000	0.000	0.000	0.000
234	A	236	GLN	0	-0.012	-0.009	40.715	0.046	0.046	0.000	0.000	0.000	0.000
235	A	237	THR	0	0.023	0.009	43.134	0.093	0.093	0.000	0.000	0.000	0.000
236	A	238	PHE	0	-0.001	-0.003	37.540	0.033	0.033	0.000	0.000	0.000	0.000
237	A	239	ARG	1	0.813	0.887	40.339	7.299	7.299	0.000	0.000	0.000	0.000
238	A	240	ASP	-1	-0.841	-0.898	41.549	-6.949	-6.949	0.000	0.000	0.000	0.000
239	A	241	THR	0	0.003	-0.012	44.334	0.136	0.136	0.000	0.000	0.000	0.000
240	A	242	TYR	0	0.025	0.028	36.230	0.020	0.020	0.000	0.000	0.000	0.000
241	A	243	ALA	0	-0.027	-0.011	42.224	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	244	ALA	0	-0.040	-0.012	43.695	0.078	0.078	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.895	-0.947	44.144	-6.783	-6.783	0.000	0.000	0.000	0.000
244	A	246	GLY	0	-0.018	-0.009	44.074	-0.045	-0.045	0.000	0.000	0.000	0.000
245	A	247	GLY	0	-0.016	-0.015	40.043	-0.170	-0.170	0.000	0.000	0.000	0.000
246	A	248	ARG	1	0.793	0.884	38.484	8.013	8.013	0.000	0.000	0.000	0.000
247	A	249	ASN	0	-0.027	-0.023	31.702	-0.163	-0.163	0.000	0.000	0.000	0.000
248	A	250	GLY	0	0.027	0.016	33.534	-0.284	-0.284	0.000	0.000	0.000	0.000
249	A	251	VAL	0	-0.015	0.008	31.043	0.176	0.176	0.000	0.000	0.000	0.000
250	A	252	PHE	0	-0.012	-0.021	33.964	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	253	ASN	0	-0.030	-0.003	31.365	0.327	0.327	0.000	0.000	0.000	0.000
252	A	254	PHE	0	-0.011	-0.024	35.413	0.002	0.002	0.000	0.000	0.000	0.000
253	A	255	PRO	0	0.014	0.020	34.935	0.236	0.236	0.000	0.000	0.000	0.000
254	A	256	PRO	0	-0.018	-0.014	38.117	0.098	0.098	0.000	0.000	0.000	0.000
255	A	257	ASN	0	-0.040	-0.037	35.759	-0.050	-0.050	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.092	0.055	35.572	-0.090	-0.090	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.096	-0.071	35.367	0.177	0.177	0.000	0.000	0.000	0.000
258	A	260	HIS	0	-0.033	0.006	34.651	-0.322	-0.322	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.027	-0.041	32.429	-0.039	-0.039	0.000	0.000	0.000	0.000
260	A	262	TRP	0	0.095	0.027	25.382	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	263	PRO	0	0.026	0.029	27.449	-0.321	-0.321	0.000	0.000	0.000	0.000
262	A	264	TYR	0	0.035	0.023	28.133	-0.115	-0.115	0.000	0.000	0.000	0.000
263	A	265	TRP	0	-0.025	-0.020	27.583	-0.124	-0.124	0.000	0.000	0.000	0.000
264	A	266	ASN	0	-0.039	-0.041	21.814	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	267	GLU	-1	-0.838	-0.898	24.348	-10.982	-10.982	0.000	0.000	0.000	0.000
266	A	268	GLN	0	0.022	-0.013	26.311	-0.032	-0.032	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.011	0.002	19.892	-0.141	-0.141	0.000	0.000	0.000	0.000
268	A	270	VAL	0	0.004	0.011	20.876	-0.519	-0.519	0.000	0.000	0.000	0.000
269	A	271	ALA	0	-0.031	-0.006	22.658	-0.178	-0.178	0.000	0.000	0.000	0.000
270	A	272	MET	0	-0.026	-0.008	23.525	0.053	0.053	0.000	0.000	0.000	0.000
271	A	273	LYS	1	0.865	0.949	16.318	17.458	17.458	0.000	0.000	0.000	0.000
272	A	274	ALA	0	0.034	0.009	21.116	-0.256	-0.256	0.000	0.000	0.000	0.000
273	A	275	ASP	-1	-0.761	-0.827	22.582	-10.970	-10.970	0.000	0.000	0.000	0.000
274	A	276	ILE	0	0.032	0.013	20.511	0.084	0.084	0.000	0.000	0.000	0.000
275	A	277	GLN	0	-0.045	-0.035	16.339	0.420	0.420	0.000	0.000	0.000	0.000
276	A	278	HIS	0	-0.017	-0.008	20.305	-0.341	-0.341	0.000	0.000	0.000	0.000
277	A	279	VAL	0	-0.031	-0.028	23.472	0.182	0.182	0.000	0.000	0.000	0.000
278	A	280	LEU	0	-0.071	-0.026	20.096	0.161	0.161	0.000	0.000	0.000	0.000
279	A	281	ASN	0	-0.067	-0.050	15.818	0.128	0.128	0.000	0.000	0.000	0.000
280	A	282	GLY	0	-0.057	0.004	20.007	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)