FMO DATABASE

FMODB ID: R9MY8

Calculation Name: 1YPF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YPF

Chain ID: A

ChEMBL ID:

UniProt ID: Q81JJ9

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	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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4126549.131094
FMO2-HF: Nuclear repulsion	4012146.777408
FMO2-HF: Total energy	-114402.353686
FMO2-MP2: Total energy	-114733.710821

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:ASN)

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

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.
3.198	4.723	-0.016	-0.677	-0.832	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.018

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	PHE	0	0.024	0.001	3.876	0.626	2.151	-0.016	-0.677	-0.832	0.002
4	A	6	ASP	-1	-0.768	-0.901	6.917	-1.015	-1.015	0.000	0.000	0.000	0.000
5	A	7	TYR	0	0.010	0.003	10.699	-0.133	-0.133	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.747	-0.840	13.275	-0.300	-0.300	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.819	-0.883	9.239	-0.215	-0.215	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.042	-0.006	8.447	-0.119	-0.119	0.000	0.000	0.000	0.000
9	A	11	GLN	0	0.004	0.001	12.016	0.127	0.127	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.002	-0.007	14.364	-0.119	-0.119	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.026	-0.010	15.405	0.104	0.104	0.000	0.000	0.000	0.000
12	A	14	PRO	0	-0.019	-0.013	18.466	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.010	0.014	22.188	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.922	0.954	24.109	0.286	0.286	0.000	0.000	0.000	0.000
15	A	17	CYS	0	0.013	0.019	27.908	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.062	-0.031	29.743	0.019	0.019	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.006	0.011	31.304	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.088	-0.059	33.958	0.007	0.007	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.004	0.000	36.154	0.006	0.006	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.918	0.949	31.258	0.237	0.237	0.000	0.000	0.000	0.000
21	A	23	SER	0	0.017	-0.007	33.042	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.809	-0.890	34.527	-0.221	-0.221	0.000	0.000	0.000	0.000
23	A	25	CYS	0	-0.089	-0.023	29.528	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.763	-0.843	30.680	-0.299	-0.299	0.000	0.000	0.000	0.000
25	A	27	THR	0	0.014	-0.017	27.730	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.083	-0.071	27.461	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.034	-0.009	23.963	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.017	-0.015	26.996	0.034	0.034	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.004	0.018	24.623	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.046	0.034	27.705	0.024	0.024	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.775	0.864	29.952	0.192	0.192	0.000	0.000	0.000	0.000
32	A	34	HIS	1	0.846	0.909	32.154	0.226	0.226	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.872	0.944	31.183	0.271	0.271	0.000	0.000	0.000	0.000
34	A	36	PHE	0	0.011	0.002	29.698	0.017	0.017	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.943	0.973	30.492	0.185	0.185	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.022	0.020	27.367	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	39	PRO	0	-0.031	-0.004	22.718	0.010	0.010	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.024	-0.029	23.273	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.008	0.006	24.754	0.024	0.024	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.051	0.023	26.072	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.005	-0.019	25.945	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	44	ASN	0	0.015	0.001	27.176	0.001	0.001	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.059	-0.048	25.774	0.019	0.019	0.000	0.000	0.000	0.000
44	A	46	GLN	0	0.051	0.022	31.346	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.014	-0.011	31.450	0.004	0.004	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.110	-0.042	29.141	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	49	ILE	0	0.003	0.006	32.075	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.776	-0.901	34.304	-0.110	-0.110	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.772	-0.884	37.791	-0.110	-0.110	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.887	0.955	40.339	0.091	0.091	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.036	0.016	34.528	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.001	-0.006	35.992	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.039	-0.016	36.994	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	56	TYR	0	-0.058	-0.056	36.045	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.009	-0.011	32.572	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.004	0.005	36.078	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.838	-0.920	37.623	-0.129	-0.129	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.075	-0.028	37.512	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.048	-0.026	35.761	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	62	TYR	0	0.010	-0.022	31.424	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	63	PHE	0	-0.011	-0.012	26.851	0.006	0.006	0.000	0.000	0.000	0.000
62	A	64	TYR	0	-0.002	-0.043	30.840	0.004	0.004	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.001	0.012	26.982	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	66	MET	0	0.002	0.035	31.155	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	HIS	0	0.025	0.017	32.601	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.804	0.889	29.549	0.128	0.128	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.013	-0.004	35.408	0.008	0.008	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.013	-0.006	36.915	0.006	0.006	0.000	0.000	0.000	0.000
69	A	71	PRO	0	-0.002	0.003	37.862	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.782	-0.900	39.404	-0.076	-0.076	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.811	0.895	41.606	0.084	0.084	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.716	0.830	35.288	0.106	0.106	0.000	0.000	0.000	0.000
73	A	75	ILE	0	0.041	0.028	40.562	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.065	-0.040	43.232	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	PHE	0	0.032	0.011	37.445	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.002	-0.008	38.389	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.916	0.948	41.539	0.083	0.083	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.851	-0.917	45.230	-0.092	-0.092	0.000	0.000	0.000	0.000
79	A	81	MET	0	-0.040	-0.006	38.984	0.002	0.002	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.011	-0.026	39.838	0.005	0.005	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.107	-0.054	43.764	0.002	0.002	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.801	0.888	43.928	0.121	0.121	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.005	0.008	44.786	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.075	-0.034	40.607	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	87	ILE	0	0.004	0.001	34.714	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.006	0.035	37.789	0.002	0.002	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.059	-0.054	31.653	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	90	ILE	0	0.024	0.016	33.555	0.007	0.007	0.000	0.000	0.000	0.000
89	A	91	SER	0	0.015	0.000	30.725	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.025	-0.020	30.855	0.016	0.016	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.008	-0.005	30.275	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.010	-0.019	28.437	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.790	0.877	31.740	0.064	0.064	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.873	-0.941	34.954	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.743	-0.860	38.059	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.745	-0.836	34.371	-0.109	-0.109	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.028	-0.024	32.816	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.838	-0.902	38.022	-0.061	-0.061	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.017	-0.007	36.909	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.009	-0.010	35.630	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	103	GLN	0	-0.025	-0.027	39.036	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	104	GLN	0	-0.035	-0.019	42.247	0.003	0.003	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.040	-0.019	38.757	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.029	0.009	41.487	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.050	-0.014	43.239	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.853	-0.920	45.989	-0.079	-0.079	0.000	0.000	0.000	0.000
107	A	109	HIS	0	-0.048	-0.020	44.917	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.026	0.002	42.851	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	111	THR	0	0.008	0.003	38.449	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.016	0.026	36.370	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.735	-0.844	35.124	-0.181	-0.181	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.049	-0.034	29.642	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.026	0.011	31.159	0.015	0.015	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.007	-0.002	26.259	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	117	ILE	0	0.002	0.003	26.735	0.018	0.018	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.801	-0.889	25.481	-0.190	-0.190	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.018	-0.017	24.646	0.031	0.031	0.000	0.000	0.000	0.000
118	A	120	ALA	0	-0.012	-0.008	23.016	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	121	HIS	0	0.001	-0.005	18.087	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.041	0.022	21.101	0.023	0.023	0.000	0.000	0.000	0.000
121	A	123	HIS	0	-0.051	-0.032	17.501	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.001	-0.007	20.370	0.041	0.041	0.000	0.000	0.000	0.000
123	A	125	ASN	0	0.053	0.006	23.822	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.022	0.030	26.758	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.028	0.016	24.241	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.013	0.014	23.047	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.027	-0.019	26.982	0.000	0.000	0.000	0.000	0.000	0.000
128	A	130	MET	0	0.016	0.024	29.808	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.020	-0.009	24.974	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.001	-0.001	29.372	0.007	0.007	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.074	-0.003	32.083	0.006	0.006	0.000	0.000	0.000	0.000
132	A	134	ILE	0	0.060	0.021	31.253	0.003	0.003	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.799	0.888	30.532	0.220	0.220	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.853	0.921	34.226	0.109	0.109	0.000	0.000	0.000	0.000
135	A	137	HIS	0	-0.067	-0.032	37.485	0.012	0.012	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.015	0.010	36.713	0.003	0.003	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.012	-0.007	35.606	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.811	-0.895	34.871	-0.189	-0.189	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.027	-0.012	34.000	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	142	PHE	0	-0.038	-0.024	26.067	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.004	-0.013	27.749	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	ILE	0	-0.005	0.001	23.841	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.011	0.002	23.617	0.031	0.031	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.010	0.010	21.146	-0.056	-0.056	0.000	0.000	0.000	0.000
145	A	147	ASN	0	-0.034	-0.017	19.098	0.050	0.050	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.016	-0.007	15.838	0.047	0.047	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.007	-0.019	13.134	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.045	-0.044	10.504	-0.122	-0.122	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.034	0.021	9.158	0.079	0.079	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.820	-0.895	12.072	-0.324	-0.324	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.025	0.021	14.543	0.051	0.051	0.000	0.000	0.000	0.000
152	A	154	VAL	0	-0.018	-0.009	14.723	0.033	0.033	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.910	0.950	16.032	0.642	0.642	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.860	-0.912	18.116	-0.111	-0.111	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.012	-0.003	20.122	0.028	0.028	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.795	-0.876	19.133	-0.553	-0.553	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.082	-0.055	21.015	0.032	0.032	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.024	0.003	24.100	0.023	0.023	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.018	0.003	25.675	0.020	0.020	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.026	0.002	23.924	0.003	0.003	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.796	-0.882	25.148	-0.273	-0.273	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.001	-0.005	22.747	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.007	0.009	18.718	0.007	0.007	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.833	0.905	19.804	0.280	0.280	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.017	0.002	13.392	0.028	0.028	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.035	0.026	15.290	-0.057	-0.057	0.000	0.000	0.000	0.000
167	A	169	ILE	0	-0.012	0.013	15.354	0.077	0.077	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.035	0.006	16.251	0.044	0.044	0.000	0.000	0.000	0.000
169	A	171	PRO	0	0.019	0.013	15.875	0.052	0.052	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.037	0.011	16.627	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.815	0.876	13.311	0.242	0.242	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.018	0.008	17.650	0.083	0.083	0.000	0.000	0.000	0.000
173	A	175	CYS	0	-0.066	0.013	19.217	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.075	0.016	21.657	0.035	0.035	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.063	0.023	19.938	0.024	0.024	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.954	0.997	14.968	-0.267	-0.267	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.050	-0.023	18.990	0.062	0.062	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.879	0.931	21.684	-0.138	-0.138	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.014	-0.007	20.270	0.002	0.002	0.000	0.000	0.000	0.000
180	A	182	GLY	0	-0.001	0.016	17.559	0.031	0.031	0.000	0.000	0.000	0.000
181	A	183	PHE	0	-0.006	0.001	15.330	0.077	0.077	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.016	-0.012	14.292	-0.047	-0.047	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.019	-0.022	11.396	0.131	0.131	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.008	0.015	12.497	-0.087	-0.087	0.000	0.000	0.000	0.000
185	A	187	GLY	0	-0.071	-0.052	12.381	0.178	0.178	0.000	0.000	0.000	0.000
186	A	188	TRP	0	-0.032	-0.014	6.591	0.135	0.135	0.000	0.000	0.000	0.000
187	A	189	GLN	0	0.067	0.049	8.932	-0.559	-0.559	0.000	0.000	0.000	0.000
188	A	190	LEU	0	-0.029	0.004	10.203	-0.173	-0.173	0.000	0.000	0.000	0.000
189	A	191	ALA	0	-0.006	0.000	4.862	-0.351	-0.351	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.007	0.001	6.736	-0.512	-0.512	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.001	0.010	8.827	0.075	0.075	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.913	0.967	6.192	3.761	3.761	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.049	-0.023	5.803	-0.101	-0.101	0.000	0.000	0.000	0.000
194	A	196	CYS	0	-0.028	-0.013	7.578	0.472	0.472	0.000	0.000	0.000	0.000
195	A	197	ALA	0	0.041	0.013	11.204	0.192	0.192	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.887	0.943	7.509	2.318	2.318	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.040	-0.011	11.274	0.138	0.138	0.000	0.000	0.000	0.000
198	A	200	ALA	0	-0.020	0.011	13.472	0.150	0.150	0.000	0.000	0.000	0.000
199	A	201	SER	0	-0.058	-0.059	16.329	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	202	LYS	1	0.758	0.881	19.741	0.383	0.383	0.000	0.000	0.000	0.000
201	A	203	PRO	0	-0.015	-0.007	19.718	-0.060	-0.060	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.027	0.025	14.970	0.013	0.013	0.000	0.000	0.000	0.000
203	A	205	ILE	0	0.009	0.002	18.945	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.032	0.011	16.260	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.796	-0.892	17.297	-0.278	-0.278	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.047	0.023	18.054	0.005	0.005	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.029	-0.034	16.383	-0.090	-0.090	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.041	-0.016	17.420	0.018	0.018	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.785	0.865	16.136	0.314	0.314	0.000	0.000	0.000	0.000
210	A	212	THR	0	-0.008	-0.004	20.534	0.030	0.030	0.000	0.000	0.000	0.000
211	A	213	ASN	0	0.039	-0.011	22.003	-0.053	-0.053	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.026	0.015	21.481	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.810	-0.906	17.751	-0.612	-0.612	0.000	0.000	0.000	0.000
214	A	216	VAL	0	0.074	0.038	17.509	-0.104	-0.104	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.026	0.020	18.905	-0.061	-0.061	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.825	0.908	14.120	0.601	0.601	0.000	0.000	0.000	0.000
217	A	219	SER	0	0.031	-0.006	14.160	-0.157	-0.157	0.000	0.000	0.000	0.000
218	A	220	ILE	0	-0.030	-0.007	15.324	-0.093	-0.093	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.817	0.909	13.126	1.230	1.230	0.000	0.000	0.000	0.000
220	A	222	PHE	0	-0.072	-0.051	10.303	-0.282	-0.282	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.058	0.021	12.025	-0.154	-0.154	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.033	0.003	14.785	0.097	0.097	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.037	-0.019	17.337	0.034	0.034	0.000	0.000	0.000	0.000
224	A	226	MET	0	-0.005	0.015	20.541	0.050	0.050	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.007	-0.008	19.056	-0.069	-0.069	0.000	0.000	0.000	0.000
226	A	228	MET	0	-0.016	0.024	21.169	0.049	0.049	0.000	0.000	0.000	0.000
227	A	229	ILE	0	-0.013	-0.011	21.721	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	230	GLY	0	0.063	0.028	24.115	0.024	0.024	0.000	0.000	0.000	0.000
229	A	231	SER	0	-0.024	-0.017	23.682	0.009	0.009	0.000	0.000	0.000	0.000
230	A	232	LEU	0	0.012	-0.001	24.110	0.020	0.020	0.000	0.000	0.000	0.000
231	A	233	PHE	0	0.058	0.017	26.962	0.005	0.005	0.000	0.000	0.000	0.000
232	A	234	ALA	0	0.029	0.024	29.929	0.013	0.013	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.013	0.011	31.908	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	236	HIS	0	0.017	0.035	31.882	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.766	-0.871	36.708	-0.080	-0.080	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.807	-0.906	38.250	-0.129	-0.129	0.000	0.000	0.000	0.000
237	A	239	SER	0	-0.055	-0.012	34.735	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	240	PRO	0	-0.020	-0.013	35.676	0.008	0.008	0.000	0.000	0.000	0.000
239	A	241	GLY	0	-0.014	-0.012	37.438	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.964	-0.976	40.011	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	243	THR	0	-0.022	-0.035	41.499	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	244	ILE	0	-0.010	0.000	41.245	0.004	0.004	0.000	0.000	0.000	0.000
243	A	268	ASN	0	0.030	0.022	49.016	0.000	0.000	0.000	0.000	0.000	0.000
244	A	269	VAL	0	-0.035	-0.044	46.994	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	270	GLU	-1	-0.939	-0.966	44.697	-0.027	-0.027	0.000	0.000	0.000	0.000
246	A	271	GLY	0	-0.001	0.011	42.551	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	272	LYS	1	0.827	0.907	41.730	0.090	0.090	0.000	0.000	0.000	0.000
248	A	273	LYS	1	0.843	0.905	39.004	0.054	0.054	0.000	0.000	0.000	0.000
249	A	274	MET	0	-0.046	0.015	37.324	0.001	0.001	0.000	0.000	0.000	0.000
250	A	275	PHE	0	0.035	0.011	35.831	0.005	0.005	0.000	0.000	0.000	0.000
251	A	276	VAL	0	-0.072	-0.040	31.611	0.009	0.009	0.000	0.000	0.000	0.000
252	A	277	GLU	-1	-0.865	-0.909	34.101	-0.075	-0.075	0.000	0.000	0.000	0.000
253	A	278	HIS	0	-0.046	-0.050	36.107	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	279	LYS	1	0.843	0.927	30.009	0.159	0.159	0.000	0.000	0.000	0.000
255	A	280	GLY	0	0.002	0.025	35.844	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	281	SER	0	-0.061	-0.060	38.521	0.001	0.001	0.000	0.000	0.000	0.000
257	A	282	LEU	0	0.009	-0.021	32.637	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	283	GLU	-1	-0.851	-0.894	34.673	-0.169	-0.169	0.000	0.000	0.000	0.000
259	A	284	ASP	-1	-0.841	-0.892	36.002	-0.151	-0.151	0.000	0.000	0.000	0.000
260	A	285	THR	0	0.014	-0.022	30.561	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	286	LEU	0	-0.042	-0.019	30.372	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	287	ILE	0	0.044	0.021	31.889	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	288	GLU	-1	-0.918	-0.944	30.318	-0.229	-0.229	0.000	0.000	0.000	0.000
264	A	289	MET	0	-0.037	-0.023	26.447	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	290	GLU	-1	-0.845	-0.907	28.067	-0.272	-0.272	0.000	0.000	0.000	0.000
266	A	291	GLN	0	0.042	0.034	29.933	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	292	ASP	-1	-0.804	-0.885	26.264	-0.307	-0.307	0.000	0.000	0.000	0.000
268	A	293	LEU	0	-0.046	-0.009	23.280	-0.040	-0.040	0.000	0.000	0.000	0.000
269	A	294	GLN	0	0.008	-0.008	26.284	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	295	SER	0	-0.044	-0.031	27.430	0.008	0.008	0.000	0.000	0.000	0.000
271	A	296	SER	0	-0.062	-0.038	22.576	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	297	ILE	0	-0.054	-0.017	23.956	-0.033	-0.033	0.000	0.000	0.000	0.000
273	A	298	SER	0	0.013	-0.015	25.758	0.008	0.008	0.000	0.000	0.000	0.000
274	A	299	TYR	0	-0.032	-0.019	23.758	0.008	0.008	0.000	0.000	0.000	0.000
275	A	300	ALA	0	-0.036	-0.020	22.280	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	301	GLY	0	-0.019	0.008	23.443	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	302	GLY	0	-0.010	-0.018	26.542	0.004	0.004	0.000	0.000	0.000	0.000
278	A	303	THR	0	0.049	0.015	27.524	0.008	0.008	0.000	0.000	0.000	0.000
279	A	304	LYS	1	0.924	0.956	26.319	0.441	0.441	0.000	0.000	0.000	0.000
280	A	305	LEU	0	0.073	0.047	22.954	-0.038	-0.038	0.000	0.000	0.000	0.000
281	A	306	ASP	-1	-0.843	-0.916	21.824	-0.572	-0.572	0.000	0.000	0.000	0.000
282	A	307	SER	0	-0.010	0.003	21.258	-0.053	-0.053	0.000	0.000	0.000	0.000
283	A	308	ILE	0	0.031	0.009	18.298	-0.041	-0.041	0.000	0.000	0.000	0.000
284	A	309	ARG	1	0.765	0.868	16.851	0.636	0.636	0.000	0.000	0.000	0.000
285	A	310	THR	0	-0.046	-0.029	16.473	-0.093	-0.093	0.000	0.000	0.000	0.000
286	A	311	VAL	0	-0.001	0.036	16.903	0.017	0.017	0.000	0.000	0.000	0.000
287	A	312	ASP	-1	-0.834	-0.912	13.517	-1.276	-1.276	0.000	0.000	0.000	0.000
288	A	313	TYR	0	-0.060	-0.038	6.844	-0.149	-0.149	0.000	0.000	0.000	0.000
289	A	314	VAL	0	0.035	0.022	11.158	-0.028	-0.028	0.000	0.000	0.000	0.000
290	A	315	VAL	0	0.013	0.000	6.004	-0.149	-0.149	0.000	0.000	0.000	0.000
291	A	316	VAL	0	-0.031	-0.012	9.323	0.195	0.195	0.000	0.000	0.000	0.000
292	A	317	LYS	1	0.922	0.959	10.888	-0.168	-0.168	0.000	0.000	0.000	0.000
293	A	318	ASN	0	-0.022	-0.023	12.273	0.174	0.174	0.000	0.000	0.000	0.000
294	A	319	SER	0	0.033	-0.001	12.246	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	320	ILE	0	-0.018	0.005	14.899	-0.025	-0.025	0.000	0.000	0.000	0.000

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