FMO DATABASE

FMODB ID: YVLQ2

Calculation Name: 3N2Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3N2Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q816Y4

Base Structure: X-ray

Registration Date: 2023-09-24

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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3790817.524181
FMO2-HF: Nuclear repulsion	3679484.085886
FMO2-HF: Total energy	-111333.438295
FMO2-MP2: Total energy	-111659.365283

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:55:ASN)

Summations of interaction energy for fragment #1(A:55: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.
-4.323	-1.921	0.758	-1.265	-1.895	-0.002

Interaction energy analysis for fragmet #1(A:55:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.031

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	57	PRO	0	0.021	0.012	3.007	-4.057	-1.900	0.759	-1.246	-1.670	-0.002
4	A	58	LEU	0	0.002	-0.003	3.889	1.575	1.820	-0.001	-0.019	-0.225	0.000
5	A	59	LYS	1	0.838	0.909	6.501	0.336	0.336	0.000	0.000	0.000	0.000
6	A	60	GLU	-1	-0.836	-0.920	10.267	-1.090	-1.090	0.000	0.000	0.000	0.000
7	A	61	GLN	0	-0.051	-0.027	11.291	0.161	0.161	0.000	0.000	0.000	0.000
8	A	62	LYS	1	0.854	0.907	11.368	0.073	0.073	0.000	0.000	0.000	0.000
9	A	63	VAL	0	0.020	0.013	15.073	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	64	ILE	0	-0.014	-0.010	18.672	0.063	0.063	0.000	0.000	0.000	0.000
11	A	65	ASN	0	0.043	0.008	21.326	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	66	THR	0	0.014	0.006	24.055	0.002	0.002	0.000	0.000	0.000	0.000
13	A	67	ALA	0	0.064	0.046	26.188	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	68	ASN	0	0.018	0.028	25.060	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	69	ILE	0	0.000	-0.003	26.544	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	70	LYS	1	0.788	0.890	30.033	-0.088	-0.088	0.000	0.000	0.000	0.000
17	A	71	THR	0	-0.024	0.001	31.477	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	72	ASN	0	-0.022	-0.007	33.126	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	73	SER	0	0.022	0.017	30.971	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	74	LYS	1	0.801	0.893	29.788	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	75	LEU	0	0.007	0.009	22.054	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	76	ASP	-1	-0.773	-0.894	26.563	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	77	LEU	0	0.019	0.012	19.718	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	78	ALA	0	0.018	0.020	24.049	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	79	GLU	-1	-0.781	-0.875	25.287	-0.112	-0.112	0.000	0.000	0.000	0.000
26	A	80	TYR	0	-0.058	-0.036	23.037	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	81	GLU	-1	-0.746	-0.855	19.095	-0.263	-0.263	0.000	0.000	0.000	0.000
28	A	82	ASN	0	-0.029	-0.033	23.549	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	83	GLY	0	0.004	0.003	25.978	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	84	LEU	0	-0.021	-0.008	23.695	0.003	0.003	0.000	0.000	0.000	0.000
31	A	85	ILE	0	0.031	0.025	22.436	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	86	ASN	0	-0.034	-0.016	26.499	0.003	0.003	0.000	0.000	0.000	0.000
33	A	87	ILE	0	0.067	0.026	29.918	0.003	0.003	0.000	0.000	0.000	0.000
34	A	88	ALA	0	0.002	0.008	27.096	0.002	0.002	0.000	0.000	0.000	0.000
35	A	89	THR	0	-0.050	-0.026	29.191	0.008	0.008	0.000	0.000	0.000	0.000
36	A	90	GLN	0	-0.042	-0.018	31.428	0.014	0.014	0.000	0.000	0.000	0.000
37	A	91	GLN	0	0.024	0.050	31.143	0.018	0.018	0.000	0.000	0.000	0.000
38	A	92	PHE	0	-0.042	-0.038	27.652	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	93	ASP	-1	-0.871	-0.921	31.960	-0.214	-0.214	0.000	0.000	0.000	0.000
40	A	94	THR	0	-0.043	-0.049	26.603	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	95	GLU	-1	-0.913	-0.959	27.164	-0.284	-0.284	0.000	0.000	0.000	0.000
42	A	96	SER	0	-0.062	-0.027	27.213	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	97	HIS	0	-0.057	-0.015	24.497	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	98	VAL	0	0.014	0.012	17.995	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	99	LEU	0	-0.024	-0.004	18.985	0.030	0.030	0.000	0.000	0.000	0.000
46	A	100	GLN	0	-0.055	-0.016	14.670	-0.207	-0.207	0.000	0.000	0.000	0.000
47	A	101	LEU	0	0.007	-0.014	14.867	0.132	0.132	0.000	0.000	0.000	0.000
48	A	102	ASN	0	-0.016	-0.015	15.161	-0.081	-0.081	0.000	0.000	0.000	0.000
49	A	103	GLN	0	-0.059	-0.015	13.352	-0.056	-0.056	0.000	0.000	0.000	0.000
50	A	104	TYR	0	-0.070	-0.044	16.959	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	105	ILE	0	0.001	-0.005	19.852	0.047	0.047	0.000	0.000	0.000	0.000
52	A	106	PRO	0	-0.011	-0.004	18.181	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	107	GLU	-1	-0.827	-0.913	13.698	0.010	0.010	0.000	0.000	0.000	0.000
54	A	108	LYS	1	0.952	0.954	16.274	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	109	LEU	0	0.047	0.043	19.901	0.027	0.027	0.000	0.000	0.000	0.000
56	A	110	ILE	0	0.025	0.015	18.540	0.018	0.018	0.000	0.000	0.000	0.000
57	A	111	ASP	-1	-0.830	-0.912	19.984	0.116	0.116	0.000	0.000	0.000	0.000
58	A	112	GLU	-1	-0.976	-0.993	21.948	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	113	LEU	0	0.005	-0.004	25.155	0.011	0.011	0.000	0.000	0.000	0.000
60	A	114	VAL	0	-0.046	-0.008	24.075	0.002	0.002	0.000	0.000	0.000	0.000
61	A	115	ALA	0	-0.074	-0.042	23.296	0.016	0.016	0.000	0.000	0.000	0.000
62	A	116	LYS	1	0.791	0.885	22.416	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	117	VAL	0	0.005	0.027	27.500	0.000	0.000	0.000	0.000	0.000	0.000
64	A	118	GLU	-1	-0.844	-0.934	30.516	0.097	0.097	0.000	0.000	0.000	0.000
65	A	119	ALA	0	-0.009	-0.001	32.890	0.008	0.008	0.000	0.000	0.000	0.000
66	A	120	PRO	0	-0.035	-0.004	30.065	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	121	VAL	0	0.016	0.003	31.964	0.002	0.002	0.000	0.000	0.000	0.000
68	A	122	LEU	0	0.046	0.019	27.053	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	123	THR	0	-0.072	-0.081	27.825	0.009	0.009	0.000	0.000	0.000	0.000
70	A	124	ASN	0	-0.002	-0.023	22.182	0.010	0.010	0.000	0.000	0.000	0.000
71	A	125	ILE	0	0.015	0.017	22.425	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	126	ILE	0	-0.044	0.007	19.855	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	127	GLU	-1	-0.763	-0.891	19.805	-0.387	-0.387	0.000	0.000	0.000	0.000
74	A	128	GLN	0	0.009	0.013	19.377	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	129	ASP	-1	-0.777	-0.905	19.033	-0.501	-0.501	0.000	0.000	0.000	0.000
76	A	130	TYR	0	0.048	0.004	20.558	-0.058	-0.058	0.000	0.000	0.000	0.000
77	A	131	PHE	0	-0.004	-0.014	18.993	0.026	0.026	0.000	0.000	0.000	0.000
78	A	132	GLY	0	0.111	0.064	23.016	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	133	LYS	1	0.776	0.879	25.990	0.334	0.334	0.000	0.000	0.000	0.000
80	A	134	GLN	0	0.014	0.006	27.586	0.063	0.063	0.000	0.000	0.000	0.000
81	A	135	ASN	0	0.035	0.011	27.896	0.004	0.004	0.000	0.000	0.000	0.000
82	A	136	SER	0	-0.013	0.013	31.732	0.006	0.006	0.000	0.000	0.000	0.000
83	A	137	ASN	0	0.010	-0.003	28.306	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	138	GLU	-1	-0.905	-0.958	24.574	-0.507	-0.507	0.000	0.000	0.000	0.000
85	A	139	LEU	0	-0.011	-0.005	21.615	0.019	0.019	0.000	0.000	0.000	0.000
86	A	140	SER	0	0.007	0.008	22.817	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	141	LEU	0	-0.037	-0.002	22.068	0.015	0.015	0.000	0.000	0.000	0.000
88	A	142	SER	0	0.026	0.000	24.368	0.027	0.027	0.000	0.000	0.000	0.000
89	A	143	GLY	0	0.000	-0.008	25.987	0.037	0.037	0.000	0.000	0.000	0.000
90	A	144	VAL	0	-0.031	0.004	23.149	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	145	MET	0	0.003	0.022	24.423	0.044	0.044	0.000	0.000	0.000	0.000
92	A	146	ILE	0	0.003	-0.007	24.069	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	147	GLY	0	0.055	0.033	24.585	0.023	0.023	0.000	0.000	0.000	0.000
94	A	148	LEU	0	-0.032	-0.007	25.459	0.006	0.006	0.000	0.000	0.000	0.000
95	A	149	ALA	0	0.010	0.014	26.818	0.008	0.008	0.000	0.000	0.000	0.000
96	A	150	MET	0	-0.032	0.004	28.522	0.010	0.010	0.000	0.000	0.000	0.000
97	A	151	SER	0	0.059	0.027	31.915	0.000	0.000	0.000	0.000	0.000	0.000
98	A	152	SER	0	-0.027	-0.016	33.339	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	153	SER	0	-0.045	-0.033	35.878	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	154	VAL	0	-0.009	0.028	36.452	0.001	0.001	0.000	0.000	0.000	0.000
101	A	155	SER	0	0.001	-0.043	39.293	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	156	ASN	0	0.034	-0.005	39.021	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	157	GLU	-1	-0.815	-0.884	39.290	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	158	GLU	-1	-0.866	-0.924	39.510	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	159	ALA	0	0.016	0.007	35.413	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	160	MET	0	0.006	-0.002	35.571	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	161	SER	0	-0.044	0.007	37.402	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	162	LYS	1	0.855	0.894	33.042	0.030	0.030	0.000	0.000	0.000	0.000
109	A	163	GLY	0	0.044	0.009	32.699	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	164	THR	0	-0.007	-0.018	33.194	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	165	GLU	-1	-0.913	-0.936	34.365	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	166	VAL	0	0.043	0.015	28.689	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	167	ALA	0	0.036	0.018	30.142	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	168	LYS	1	0.907	0.969	30.761	0.070	0.070	0.000	0.000	0.000	0.000
115	A	169	GLN	0	0.047	0.021	29.172	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	170	LEU	0	-0.002	0.006	24.661	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	171	ILE	0	0.013	0.015	26.935	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	172	GLU	-1	-0.889	-0.929	29.185	-0.141	-0.141	0.000	0.000	0.000	0.000
119	A	173	ALA	0	-0.052	-0.037	24.536	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	174	ILE	0	0.026	0.009	23.395	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	175	ASN	0	-0.010	-0.015	25.076	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	176	LYS	1	0.827	0.910	26.105	0.150	0.150	0.000	0.000	0.000	0.000
123	A	177	ASN	0	-0.041	0.001	19.186	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	178	ASP	-1	-0.874	-0.946	23.466	-0.325	-0.325	0.000	0.000	0.000	0.000
125	A	179	LYS	1	0.883	0.945	16.770	0.751	0.751	0.000	0.000	0.000	0.000
126	A	180	TYR	0	0.011	0.009	22.191	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	181	ASN	0	-0.041	-0.012	24.201	0.041	0.041	0.000	0.000	0.000	0.000
128	A	182	LYS	1	0.874	0.931	26.982	0.297	0.297	0.000	0.000	0.000	0.000
129	A	183	SER	0	0.013	0.010	27.291	0.033	0.033	0.000	0.000	0.000	0.000
130	A	184	PRO	0	-0.009	0.022	29.211	0.001	0.001	0.000	0.000	0.000	0.000
131	A	185	ILE	0	-0.002	0.008	27.057	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	186	THR	0	-0.020	-0.041	28.600	0.022	0.022	0.000	0.000	0.000	0.000
133	A	187	PHE	0	0.015	0.006	27.659	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	188	ALA	0	0.044	0.009	29.424	0.011	0.011	0.000	0.000	0.000	0.000
135	A	189	ILE	0	-0.019	-0.005	29.847	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	190	PHE	0	-0.009	0.003	28.789	0.005	0.005	0.000	0.000	0.000	0.000
137	A	191	LYS	1	0.827	0.922	30.950	0.032	0.032	0.000	0.000	0.000	0.000
138	A	192	GLN	0	-0.006	-0.013	28.434	0.001	0.001	0.000	0.000	0.000	0.000
139	A	193	GLU	-1	-0.795	-0.876	32.817	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	194	SER	0	0.038	0.005	33.663	0.005	0.005	0.000	0.000	0.000	0.000
141	A	195	THR	0	-0.032	-0.037	31.908	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	196	SER	0	-0.030	-0.006	34.391	0.006	0.006	0.000	0.000	0.000	0.000
143	A	197	SER	0	-0.062	-0.036	36.806	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	198	LEU	0	0.013	-0.003	36.445	0.002	0.002	0.000	0.000	0.000	0.000
145	A	199	LYS	1	0.881	0.946	37.450	0.007	0.007	0.000	0.000	0.000	0.000
146	A	200	ASN	0	-0.033	-0.017	31.852	0.005	0.005	0.000	0.000	0.000	0.000
147	A	201	GLY	0	-0.009	-0.002	31.840	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	202	THR	0	-0.006	-0.013	32.343	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	203	TYR	0	-0.044	-0.037	26.454	0.002	0.002	0.000	0.000	0.000	0.000
150	A	204	ILE	0	-0.040	-0.010	33.311	0.001	0.001	0.000	0.000	0.000	0.000
151	A	205	ALA	0	-0.001	0.000	35.319	0.002	0.002	0.000	0.000	0.000	0.000
152	A	206	SER	0	-0.022	-0.013	33.486	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	207	ALA	0	0.061	0.033	33.815	0.010	0.010	0.000	0.000	0.000	0.000
154	A	208	THR	0	-0.006	-0.002	33.265	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	209	VAL	0	0.028	0.024	32.182	0.014	0.014	0.000	0.000	0.000	0.000
156	A	210	GLN	0	0.022	0.002	33.318	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	211	LYS	1	0.892	0.934	30.239	0.294	0.294	0.000	0.000	0.000	0.000
158	A	212	ASN	0	-0.075	-0.049	32.857	0.000	0.000	0.000	0.000	0.000	0.000
159	A	213	ASP	-1	-0.811	-0.882	34.136	-0.142	-0.142	0.000	0.000	0.000	0.000
160	A	214	THR	0	-0.021	-0.020	32.993	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	215	ASN	0	-0.115	-0.065	34.835	0.015	0.015	0.000	0.000	0.000	0.000
162	A	216	LEU	0	-0.031	-0.008	33.515	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	217	GLY	0	0.007	0.005	36.553	0.010	0.010	0.000	0.000	0.000	0.000
164	A	218	ASN	0	-0.041	-0.037	38.712	0.004	0.004	0.000	0.000	0.000	0.000
165	A	219	TRP	0	-0.023	-0.018	33.148	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	220	SER	0	-0.011	0.003	38.450	0.008	0.008	0.000	0.000	0.000	0.000
167	A	221	THR	0	0.011	-0.003	38.445	0.000	0.000	0.000	0.000	0.000	0.000
168	A	222	ILE	0	-0.026	-0.008	34.274	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	223	ASP	-1	-0.889	-0.939	37.247	-0.117	-0.117	0.000	0.000	0.000	0.000
170	A	224	GLU	-1	-0.875	-0.912	38.153	-0.085	-0.085	0.000	0.000	0.000	0.000
171	A	225	LYS	1	0.822	0.917	40.145	0.096	0.096	0.000	0.000	0.000	0.000
172	A	226	SER	0	0.005	-0.024	42.884	0.002	0.002	0.000	0.000	0.000	0.000
173	A	227	TYR	0	0.043	0.036	45.150	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	228	SER	0	0.003	-0.005	48.049	0.004	0.004	0.000	0.000	0.000	0.000
175	A	229	TYR	0	-0.029	0.006	50.249	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	230	PRO	0	0.028	-0.013	52.014	0.003	0.003	0.000	0.000	0.000	0.000
177	A	231	SER	0	-0.014	-0.029	52.799	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	232	ASP	-1	-0.835	-0.888	55.055	-0.044	-0.044	0.000	0.000	0.000	0.000
179	A	233	GLU	-1	-0.878	-0.938	51.691	-0.055	-0.055	0.000	0.000	0.000	0.000
180	A	234	PHE	0	0.001	-0.004	46.748	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	235	THR	0	-0.065	-0.050	51.093	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	236	GLN	0	-0.060	-0.048	53.409	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	237	ALA	0	-0.020	0.000	49.033	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	238	HIS	1	0.812	0.877	43.250	0.073	0.073	0.000	0.000	0.000	0.000
185	A	239	GLY	0	0.086	0.059	48.556	0.003	0.003	0.000	0.000	0.000	0.000
186	A	240	GLU	-1	-0.919	-0.952	46.837	-0.061	-0.061	0.000	0.000	0.000	0.000
187	A	241	ASP	-1	-0.776	-0.860	44.466	-0.062	-0.062	0.000	0.000	0.000	0.000
188	A	242	ASN	0	0.007	0.006	47.112	0.006	0.006	0.000	0.000	0.000	0.000
189	A	243	THR	0	-0.049	-0.040	50.396	0.005	0.005	0.000	0.000	0.000	0.000
190	A	244	LYS	1	0.886	0.940	43.473	0.063	0.063	0.000	0.000	0.000	0.000
191	A	245	ILE	0	0.039	0.019	46.325	0.005	0.005	0.000	0.000	0.000	0.000
192	A	246	ASN	0	0.009	0.020	49.517	0.005	0.005	0.000	0.000	0.000	0.000
193	A	247	ASN	0	-0.014	0.013	50.467	0.004	0.004	0.000	0.000	0.000	0.000
194	A	248	PHE	0	0.045	0.024	46.958	0.003	0.003	0.000	0.000	0.000	0.000
195	A	249	ALA	0	-0.004	-0.011	49.987	0.004	0.004	0.000	0.000	0.000	0.000
196	A	250	LYS	1	0.802	0.876	53.387	0.023	0.023	0.000	0.000	0.000	0.000
197	A	251	GLU	-1	-0.839	-0.895	49.224	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	252	ILE	0	0.029	-0.005	51.025	0.003	0.003	0.000	0.000	0.000	0.000
199	A	253	LYS	1	0.844	0.927	53.522	0.007	0.007	0.000	0.000	0.000	0.000
200	A	254	GLY	0	-0.010	0.005	55.953	0.000	0.000	0.000	0.000	0.000	0.000
201	A	255	PHE	0	-0.022	-0.015	55.225	0.002	0.002	0.000	0.000	0.000	0.000
202	A	256	SER	0	-0.036	-0.026	57.211	0.002	0.002	0.000	0.000	0.000	0.000
203	A	257	ASN	0	-0.019	-0.024	60.591	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	258	GLY	0	0.025	0.021	61.319	0.000	0.000	0.000	0.000	0.000	0.000
205	A	259	ASP	-1	-0.837	-0.886	62.210	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	260	PHE	0	-0.037	-0.034	57.518	0.000	0.000	0.000	0.000	0.000	0.000
207	A	261	ILE	0	0.021	0.016	55.835	0.001	0.001	0.000	0.000	0.000	0.000
208	A	262	PRO	0	-0.030	-0.015	56.613	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	263	VAL	0	0.010	0.012	51.780	0.002	0.002	0.000	0.000	0.000	0.000
210	A	264	ASN	0	-0.041	-0.019	52.515	0.000	0.000	0.000	0.000	0.000	0.000
211	A	265	ALA	0	-0.010	-0.013	47.473	0.002	0.002	0.000	0.000	0.000	0.000
212	A	266	LYS	1	0.899	0.952	46.143	0.035	0.035	0.000	0.000	0.000	0.000
213	A	267	VAL	0	0.002	-0.001	43.790	0.003	0.003	0.000	0.000	0.000	0.000
214	A	268	SER	0	-0.044	-0.034	39.995	0.001	0.001	0.000	0.000	0.000	0.000
215	A	269	TYR	0	-0.032	-0.038	39.817	0.003	0.003	0.000	0.000	0.000	0.000
216	A	270	LYS	1	0.866	0.925	34.483	0.091	0.091	0.000	0.000	0.000	0.000
217	A	271	LYS	1	0.924	0.939	33.804	0.183	0.183	0.000	0.000	0.000	0.000
218	A	272	ASP	-1	-0.776	-0.867	37.447	-0.096	-0.096	0.000	0.000	0.000	0.000
219	A	273	GLN	0	0.014	0.025	34.252	0.002	0.002	0.000	0.000	0.000	0.000
220	A	274	MET	0	-0.046	-0.023	38.756	0.003	0.003	0.000	0.000	0.000	0.000
221	A	275	ASP	-1	-0.805	-0.883	34.477	-0.096	-0.096	0.000	0.000	0.000	0.000
222	A	276	THR	0	0.032	-0.004	36.749	0.008	0.008	0.000	0.000	0.000	0.000
223	A	277	LEU	0	-0.010	0.003	39.207	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	278	ASN	0	-0.016	-0.008	41.234	0.010	0.010	0.000	0.000	0.000	0.000
225	A	279	MET	0	0.029	0.009	44.303	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	280	ASN	0	-0.046	-0.019	47.358	0.007	0.007	0.000	0.000	0.000	0.000
227	A	281	ILE	0	0.064	0.036	50.218	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	282	VAL	0	-0.024	-0.018	53.311	0.002	0.002	0.000	0.000	0.000	0.000
229	A	283	ILE	0	0.006	0.012	55.585	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	284	LYS	1	0.846	0.917	58.497	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	285	TYR	0	-0.008	-0.002	55.300	0.001	0.001	0.000	0.000	0.000	0.000
232	A	286	ASN	0	0.012	-0.014	58.967	0.000	0.000	0.000	0.000	0.000	0.000
233	A	287	GLY	0	0.076	0.046	58.325	0.001	0.001	0.000	0.000	0.000	0.000
234	A	288	LYS	1	0.885	0.939	48.248	-0.046	-0.046	0.000	0.000	0.000	0.000
235	A	289	THR	0	-0.006	-0.023	53.359	0.001	0.001	0.000	0.000	0.000	0.000
236	A	290	GLU	-1	-0.834	-0.888	54.419	0.023	0.023	0.000	0.000	0.000	0.000
237	A	291	LEU	0	-0.008	0.000	51.354	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	292	MET	0	-0.007	0.003	47.501	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	293	ALA	0	-0.001	0.007	50.074	0.000	0.000	0.000	0.000	0.000	0.000
240	A	294	LEU	0	0.012	0.012	51.536	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	295	THR	0	-0.050	-0.042	46.933	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	296	GLN	0	-0.006	-0.010	46.451	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	297	LEU	0	-0.008	0.017	47.036	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	298	ALA	0	0.017	0.002	48.101	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	299	ALA	0	0.001	-0.010	43.055	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	300	GLN	0	-0.049	-0.032	42.874	0.002	0.002	0.000	0.000	0.000	0.000
247	A	301	GLY	0	0.059	0.020	44.416	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	302	MET	0	-0.092	-0.057	42.221	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	303	LEU	0	-0.025	-0.010	37.493	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	304	ASP	-1	-0.850	-0.892	41.354	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	305	LYS	1	0.752	0.851	44.176	0.007	0.007	0.000	0.000	0.000	0.000
252	A	306	LEU	0	-0.063	-0.023	42.831	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	307	PRO	0	0.017	0.020	38.712	0.003	0.003	0.000	0.000	0.000	0.000
254	A	308	LYS	1	0.846	0.906	31.554	0.023	0.023	0.000	0.000	0.000	0.000
255	A	309	ASP	-1	-0.850	-0.933	33.695	-0.071	-0.071	0.000	0.000	0.000	0.000
256	A	310	ALA	0	0.056	0.051	34.353	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	311	LYS	1	0.748	0.865	35.509	0.022	0.022	0.000	0.000	0.000	0.000
258	A	312	VAL	0	0.017	0.001	36.927	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	313	GLN	0	0.032	0.025	40.165	0.003	0.003	0.000	0.000	0.000	0.000
260	A	314	LEU	0	-0.022	-0.002	42.336	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	315	GLN	0	-0.048	-0.034	45.408	0.005	0.005	0.000	0.000	0.000	0.000
262	A	316	ILE	0	0.027	0.005	47.814	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	317	LYS	1	0.900	0.944	50.821	0.006	0.006	0.000	0.000	0.000	0.000
264	A	318	SER	0	0.049	0.012	53.643	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	319	GLU	-1	-0.823	-0.906	57.017	0.016	0.016	0.000	0.000	0.000	0.000
266	A	320	SER	0	-0.010	-0.005	57.441	0.001	0.001	0.000	0.000	0.000	0.000
267	A	321	LYS	1	0.849	0.922	54.081	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	322	ILE	0	0.017	-0.002	47.896	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	323	GLU	-1	-0.773	-0.856	50.548	0.025	0.025	0.000	0.000	0.000	0.000
270	A	324	ALA	0	-0.014	-0.017	48.011	0.005	0.005	0.000	0.000	0.000	0.000
271	A	325	VAL	0	-0.022	-0.004	42.770	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	326	ILE	0	-0.020	0.003	42.613	0.005	0.005	0.000	0.000	0.000	0.000
273	A	327	ILE	0	0.024	0.004	37.227	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	328	LYS	1	0.800	0.911	36.018	0.038	0.038	0.000	0.000	0.000	0.000
275	A	329	GLU	-1	-0.754	-0.874	32.133	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	330	LYS	1	0.793	0.866	31.204	0.091	0.091	0.000	0.000	0.000	0.000
277	A	331	ASN	0	0.030	0.029	30.019	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	332	SER	0	-0.058	-0.026	31.245	0.009	0.009	0.000	0.000	0.000	0.000
279	A	333	ASP	-1	-0.839	-0.914	30.482	0.008	0.008	0.000	0.000	0.000	0.000
280	A	334	LYS	1	0.935	0.966	33.720	-0.032	-0.032	0.000	0.000	0.000	0.000
281	A	335	PRO	0	-0.003	0.009	36.242	0.002	0.002	0.000	0.000	0.000	0.000
282	A	336	PHE	0	-0.017	0.008	36.230	0.008	0.008	0.000	0.000	0.000	0.000
283	A	337	VAL	0	0.021	-0.005	39.337	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	338	SER	0	-0.036	-0.016	41.674	0.007	0.007	0.000	0.000	0.000	0.000
285	A	339	PHE	0	0.024	-0.018	43.949	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	340	LEU	0	-0.001	0.019	47.004	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:ASN)