FMO DATABASE

FMODB ID: 4J73N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3776700.047793
FMO2-HF: Nuclear repulsion	3665369.831883
FMO2-HF: Total energy	-111330.21591
FMO2-MP2: Total energy	-111656.200155

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.
-2.232	0.083	0.045	-0.904	-1.456	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 : -0.032 / q_NPA : -0.029

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	0.023	0.011	3.610	-0.927	1.110	0.046	-0.879	-1.204	0.002
4	A	58	LEU	0	-0.003	-0.001	3.951	1.378	1.656	-0.001	-0.025	-0.252	0.000
5	A	59	LYS	1	0.951	0.974	6.344	-0.263	-0.263	0.000	0.000	0.000	0.000
6	A	60	GLU	-1	-0.872	-0.938	10.063	-1.004	-1.004	0.000	0.000	0.000	0.000
7	A	61	GLN	0	-0.008	0.016	11.416	0.067	0.067	0.000	0.000	0.000	0.000
8	A	62	LYS	1	0.895	0.933	10.826	-0.606	-0.606	0.000	0.000	0.000	0.000
9	A	63	VAL	0	0.013	0.015	15.750	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	64	ILE	0	0.015	0.010	19.353	0.068	0.068	0.000	0.000	0.000	0.000
11	A	65	ASN	0	0.023	-0.010	20.876	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	66	THR	0	0.016	0.004	24.197	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	67	ALA	0	0.067	0.041	26.447	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	68	ASN	0	0.040	0.031	26.065	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	69	ILE	0	0.003	0.004	26.906	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	70	LYS	1	0.914	0.958	29.760	-0.171	-0.171	0.000	0.000	0.000	0.000
17	A	71	THR	0	-0.018	0.017	31.819	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	72	ASN	0	-0.032	0.004	33.499	0.001	0.001	0.000	0.000	0.000	0.000
19	A	73	SER	0	0.037	0.011	31.182	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	74	LYS	1	0.828	0.920	30.233	-0.075	-0.075	0.000	0.000	0.000	0.000
21	A	75	LEU	0	-0.012	-0.005	22.474	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	76	ASP	-1	-0.802	-0.904	27.150	0.066	0.066	0.000	0.000	0.000	0.000
23	A	77	LEU	0	-0.006	-0.007	19.853	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	78	ALA	0	0.035	0.023	24.450	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	79	GLU	-1	-0.849	-0.927	25.677	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	80	TYR	0	-0.051	-0.019	23.573	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	81	GLU	-1	-0.857	-0.946	19.753	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	82	ASN	0	0.002	-0.011	24.028	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	83	GLY	0	-0.013	-0.003	26.438	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	84	LEU	0	-0.025	-0.011	24.038	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	85	ILE	0	0.032	0.020	22.631	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	86	ASN	0	-0.046	-0.028	26.691	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	87	ILE	0	0.047	0.021	30.203	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	88	ALA	0	0.045	0.027	27.425	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	89	THR	0	-0.058	-0.034	29.337	0.001	0.001	0.000	0.000	0.000	0.000
36	A	90	GLN	0	-0.115	-0.067	31.389	0.006	0.006	0.000	0.000	0.000	0.000
37	A	91	GLN	0	0.065	0.078	31.565	0.008	0.008	0.000	0.000	0.000	0.000
38	A	92	PHE	0	-0.047	-0.035	27.623	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	93	ASP	-1	-0.846	-0.917	32.260	-0.165	-0.165	0.000	0.000	0.000	0.000
40	A	94	THR	0	-0.087	-0.081	26.549	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	95	GLU	-1	-0.934	-0.946	27.556	-0.219	-0.219	0.000	0.000	0.000	0.000
42	A	96	SER	0	-0.095	-0.054	27.321	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	97	HIS	0	0.003	0.022	24.680	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	98	VAL	0	0.006	0.005	18.301	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	99	LEU	0	-0.030	-0.009	19.077	0.006	0.006	0.000	0.000	0.000	0.000
46	A	100	GLN	0	-0.035	-0.018	14.478	-0.170	-0.170	0.000	0.000	0.000	0.000
47	A	101	LEU	0	-0.004	-0.010	14.821	0.099	0.099	0.000	0.000	0.000	0.000
48	A	102	ASN	0	-0.026	-0.024	14.983	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	103	GLN	0	-0.036	0.003	13.274	-0.067	-0.067	0.000	0.000	0.000	0.000
50	A	104	TYR	0	-0.048	-0.039	16.897	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	105	ILE	0	-0.033	-0.017	19.775	0.037	0.037	0.000	0.000	0.000	0.000
52	A	106	PRO	0	-0.021	-0.009	18.198	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	107	GLU	-1	-0.881	-0.947	14.229	0.262	0.262	0.000	0.000	0.000	0.000
54	A	108	LYS	1	0.943	0.957	17.284	-0.123	-0.123	0.000	0.000	0.000	0.000
55	A	109	LEU	0	0.066	0.047	20.340	0.017	0.017	0.000	0.000	0.000	0.000
56	A	110	ILE	0	0.021	0.016	19.100	0.013	0.013	0.000	0.000	0.000	0.000
57	A	111	ASP	-1	-0.898	-0.965	19.905	0.240	0.240	0.000	0.000	0.000	0.000
58	A	112	GLU	-1	-1.043	-1.023	22.365	0.040	0.040	0.000	0.000	0.000	0.000
59	A	113	LEU	0	-0.006	-0.014	25.408	0.005	0.005	0.000	0.000	0.000	0.000
60	A	114	VAL	0	-0.038	-0.005	24.161	0.001	0.001	0.000	0.000	0.000	0.000
61	A	115	ALA	0	-0.071	-0.044	23.598	0.011	0.011	0.000	0.000	0.000	0.000
62	A	116	LYS	1	0.901	0.953	23.976	-0.168	-0.168	0.000	0.000	0.000	0.000
63	A	117	VAL	0	0.006	0.028	28.013	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	118	GLU	-1	-0.903	-0.960	31.132	0.150	0.150	0.000	0.000	0.000	0.000
65	A	119	ALA	0	-0.071	-0.038	33.578	0.007	0.007	0.000	0.000	0.000	0.000
66	A	120	PRO	0	-0.032	-0.003	30.763	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	121	VAL	0	0.020	0.007	32.671	0.000	0.000	0.000	0.000	0.000	0.000
68	A	122	LEU	0	0.012	0.005	27.240	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	123	THR	0	-0.063	-0.087	27.954	0.013	0.013	0.000	0.000	0.000	0.000
70	A	124	ASN	0	0.008	-0.013	22.618	0.031	0.031	0.000	0.000	0.000	0.000
71	A	125	ILE	0	0.017	0.020	22.878	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	126	ILE	0	-0.052	-0.004	20.704	0.010	0.010	0.000	0.000	0.000	0.000
73	A	127	GLU	-1	-0.748	-0.876	19.531	-0.299	-0.299	0.000	0.000	0.000	0.000
74	A	128	GLN	0	-0.004	-0.002	19.401	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	129	ASP	-1	-0.776	-0.906	18.850	-0.377	-0.377	0.000	0.000	0.000	0.000
76	A	130	TYR	0	0.033	0.010	20.613	-0.046	-0.046	0.000	0.000	0.000	0.000
77	A	131	PHE	0	-0.003	-0.006	18.992	0.013	0.013	0.000	0.000	0.000	0.000
78	A	132	GLY	0	0.128	0.053	23.237	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	133	LYS	1	0.886	0.967	26.142	0.295	0.295	0.000	0.000	0.000	0.000
80	A	134	GLN	0	-0.018	-0.052	28.053	0.051	0.051	0.000	0.000	0.000	0.000
81	A	135	ASN	0	0.004	0.008	28.607	0.001	0.001	0.000	0.000	0.000	0.000
82	A	136	SER	0	0.002	-0.003	31.858	0.002	0.002	0.000	0.000	0.000	0.000
83	A	137	ASN	0	-0.029	-0.013	28.987	0.002	0.002	0.000	0.000	0.000	0.000
84	A	138	GLU	-1	-0.979	-1.000	24.574	-0.508	-0.508	0.000	0.000	0.000	0.000
85	A	139	LEU	0	-0.054	0.006	21.295	0.012	0.012	0.000	0.000	0.000	0.000
86	A	140	SER	0	0.042	0.032	22.882	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	141	LEU	0	-0.024	-0.004	22.259	0.007	0.007	0.000	0.000	0.000	0.000
88	A	142	SER	0	-0.002	-0.010	24.459	0.023	0.023	0.000	0.000	0.000	0.000
89	A	143	GLY	0	-0.002	-0.010	25.952	0.031	0.031	0.000	0.000	0.000	0.000
90	A	144	VAL	0	-0.017	0.012	23.306	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	145	MET	0	-0.010	0.009	24.386	0.034	0.034	0.000	0.000	0.000	0.000
92	A	146	ILE	0	0.021	0.008	24.194	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	147	GLY	0	0.032	0.031	24.860	0.013	0.013	0.000	0.000	0.000	0.000
94	A	148	LEU	0	-0.023	-0.011	25.725	0.012	0.012	0.000	0.000	0.000	0.000
95	A	149	ALA	0	0.014	0.018	27.087	0.001	0.001	0.000	0.000	0.000	0.000
96	A	150	MET	0	-0.024	-0.002	28.890	0.011	0.011	0.000	0.000	0.000	0.000
97	A	151	SER	0	0.028	0.006	32.438	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	152	SER	0	0.016	-0.031	33.734	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	153	SER	0	-0.065	-0.025	36.290	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	154	VAL	0	-0.001	0.025	36.741	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	155	SER	0	0.055	0.034	39.562	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	156	ASN	0	0.054	-0.002	39.460	0.002	0.002	0.000	0.000	0.000	0.000
103	A	157	GLU	-1	-0.886	-0.939	39.805	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	158	GLU	-1	-0.884	-0.942	39.964	0.028	0.028	0.000	0.000	0.000	0.000
105	A	159	ALA	0	-0.014	-0.012	35.839	0.000	0.000	0.000	0.000	0.000	0.000
106	A	160	MET	0	0.014	-0.006	36.038	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	161	SER	0	-0.062	-0.012	37.927	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	162	LYS	1	0.929	0.952	33.268	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	163	GLY	0	0.033	0.004	33.196	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	164	THR	0	-0.024	-0.002	33.515	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	165	GLU	-1	-0.936	-0.969	34.021	0.000	0.000	0.000	0.000	0.000	0.000
112	A	166	VAL	0	0.026	0.003	28.878	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	167	ALA	0	0.035	0.017	30.160	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	168	LYS	1	0.942	0.972	30.982	0.027	0.027	0.000	0.000	0.000	0.000
115	A	169	GLN	0	0.012	0.008	29.498	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	170	LEU	0	0.009	0.008	24.771	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	171	ILE	0	-0.003	0.020	27.194	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	172	GLU	-1	-0.885	-0.919	29.238	-0.094	-0.094	0.000	0.000	0.000	0.000
119	A	173	ALA	0	-0.052	-0.035	24.881	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	174	ILE	0	0.026	-0.005	23.622	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	175	ASN	0	-0.066	-0.059	25.298	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	176	LYS	1	0.842	0.923	26.241	0.098	0.098	0.000	0.000	0.000	0.000
123	A	177	ASN	0	-0.019	0.009	19.237	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	178	ASP	-1	-0.847	-0.936	23.510	-0.278	-0.278	0.000	0.000	0.000	0.000
125	A	179	LYS	1	0.876	0.940	16.656	0.694	0.694	0.000	0.000	0.000	0.000
126	A	180	TYR	0	-0.014	0.011	22.152	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	181	ASN	0	-0.031	-0.013	24.115	0.033	0.033	0.000	0.000	0.000	0.000
128	A	182	LYS	1	0.922	0.954	26.994	0.234	0.234	0.000	0.000	0.000	0.000
129	A	183	SER	0	0.001	-0.006	26.948	0.021	0.021	0.000	0.000	0.000	0.000
130	A	184	PRO	0	-0.009	0.015	29.084	0.009	0.009	0.000	0.000	0.000	0.000
131	A	185	ILE	0	0.010	0.019	27.372	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	186	THR	0	-0.025	-0.049	28.784	0.016	0.016	0.000	0.000	0.000	0.000
133	A	187	PHE	0	0.004	0.003	28.026	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	188	ALA	0	0.057	0.022	29.651	0.005	0.005	0.000	0.000	0.000	0.000
135	A	189	ILE	0	-0.033	-0.012	30.258	0.005	0.005	0.000	0.000	0.000	0.000
136	A	190	PHE	0	0.001	0.001	29.295	0.000	0.000	0.000	0.000	0.000	0.000
137	A	191	LYS	1	0.834	0.918	31.403	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	192	GLN	0	-0.010	0.001	28.930	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	193	GLU	-1	-0.850	-0.920	33.287	0.047	0.047	0.000	0.000	0.000	0.000
140	A	194	SER	0	0.032	-0.007	34.027	0.009	0.009	0.000	0.000	0.000	0.000
141	A	195	THR	0	-0.007	-0.029	32.257	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	196	SER	0	-0.031	-0.002	34.874	0.004	0.004	0.000	0.000	0.000	0.000
143	A	197	SER	0	-0.027	0.008	37.555	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	198	LEU	0	0.023	-0.011	37.171	0.004	0.004	0.000	0.000	0.000	0.000
145	A	199	LYS	1	0.894	0.954	37.455	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	200	ASN	0	-0.008	0.007	32.786	0.001	0.001	0.000	0.000	0.000	0.000
147	A	201	GLY	0	0.014	0.008	32.529	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	202	THR	0	0.000	-0.010	33.111	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	203	TYR	0	-0.048	-0.030	26.989	0.001	0.001	0.000	0.000	0.000	0.000
150	A	204	ILE	0	-0.050	-0.021	33.815	0.000	0.000	0.000	0.000	0.000	0.000
151	A	205	ALA	0	0.003	0.002	35.509	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	206	SER	0	-0.005	-0.003	33.667	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	207	ALA	0	0.066	0.037	33.942	0.006	0.006	0.000	0.000	0.000	0.000
154	A	208	THR	0	-0.022	-0.008	33.412	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	209	VAL	0	0.020	0.016	32.299	0.010	0.010	0.000	0.000	0.000	0.000
156	A	210	GLN	0	0.020	-0.001	33.249	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	211	LYS	1	0.975	0.980	31.948	0.214	0.214	0.000	0.000	0.000	0.000
158	A	212	ASN	0	-0.072	-0.035	32.874	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	213	ASP	-1	-0.884	-0.938	34.148	-0.106	-0.106	0.000	0.000	0.000	0.000
160	A	214	THR	0	-0.022	-0.021	33.130	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	215	ASN	0	-0.029	-0.006	35.108	0.008	0.008	0.000	0.000	0.000	0.000
162	A	216	LEU	0	-0.011	-0.004	33.836	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	217	GLY	0	-0.011	0.009	36.870	0.006	0.006	0.000	0.000	0.000	0.000
164	A	218	ASN	0	-0.025	-0.028	38.885	0.007	0.007	0.000	0.000	0.000	0.000
165	A	219	TRP	0	-0.005	-0.009	33.443	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	220	SER	0	-0.024	-0.006	38.390	0.004	0.004	0.000	0.000	0.000	0.000
167	A	221	THR	0	0.017	-0.002	38.536	0.002	0.002	0.000	0.000	0.000	0.000
168	A	222	ILE	0	-0.043	-0.018	34.810	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	223	ASP	-1	-0.904	-0.941	37.742	-0.072	-0.072	0.000	0.000	0.000	0.000
170	A	224	GLU	-1	-0.926	-0.975	38.230	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	225	LYS	1	0.822	0.921	40.604	0.057	0.057	0.000	0.000	0.000	0.000
172	A	226	SER	0	0.011	-0.019	43.549	0.003	0.003	0.000	0.000	0.000	0.000
173	A	227	TYR	0	0.055	0.039	45.542	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	228	SER	0	-0.007	-0.018	48.338	0.005	0.005	0.000	0.000	0.000	0.000
175	A	229	TYR	0	-0.073	-0.015	50.546	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	230	PRO	0	0.018	-0.027	52.318	0.003	0.003	0.000	0.000	0.000	0.000
177	A	231	SER	0	-0.017	-0.026	53.031	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	232	ASP	-1	-0.875	-0.943	55.154	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	233	GLU	-1	-0.898	-0.945	52.000	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	234	PHE	0	-0.016	-0.017	46.909	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	235	THR	0	-0.057	-0.027	51.190	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	236	GLN	0	0.004	-0.006	53.207	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	237	ALA	0	-0.032	0.007	48.869	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	238	HIS	1	0.864	0.939	44.252	0.035	0.035	0.000	0.000	0.000	0.000
185	A	239	GLY	0	0.103	0.060	48.829	0.004	0.004	0.000	0.000	0.000	0.000
186	A	240	GLU	-1	-0.930	-0.974	47.861	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	241	ASP	-1	-0.802	-0.898	44.292	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	242	ASN	0	0.004	-0.003	47.356	0.007	0.007	0.000	0.000	0.000	0.000
189	A	243	THR	0	-0.054	-0.032	50.614	0.004	0.004	0.000	0.000	0.000	0.000
190	A	244	LYS	1	0.936	0.985	42.665	0.018	0.018	0.000	0.000	0.000	0.000
191	A	245	ILE	0	0.042	0.026	46.963	0.005	0.005	0.000	0.000	0.000	0.000
192	A	246	ASN	0	-0.002	0.024	49.420	0.005	0.005	0.000	0.000	0.000	0.000
193	A	247	ASN	0	-0.050	-0.029	49.757	0.003	0.003	0.000	0.000	0.000	0.000
194	A	248	PHE	0	0.029	0.014	47.068	0.003	0.003	0.000	0.000	0.000	0.000
195	A	249	ALA	0	-0.001	-0.005	49.709	0.003	0.003	0.000	0.000	0.000	0.000
196	A	250	LYS	1	0.864	0.922	52.916	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	251	GLU	-1	-0.923	-0.954	49.520	0.021	0.021	0.000	0.000	0.000	0.000
198	A	252	ILE	0	0.023	0.002	50.851	0.003	0.003	0.000	0.000	0.000	0.000
199	A	253	LYS	1	0.916	0.978	53.370	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	254	GLY	0	-0.045	-0.027	55.718	0.000	0.000	0.000	0.000	0.000	0.000
201	A	255	PHE	0	0.002	0.004	55.017	0.002	0.002	0.000	0.000	0.000	0.000
202	A	256	SER	0	-0.109	0.003	56.988	0.001	0.001	0.000	0.000	0.000	0.000
203	A	257	ASN	0	0.094	0.001	59.940	0.003	0.003	0.000	0.000	0.000	0.000
204	A	258	GLY	0	-0.044	-0.022	60.512	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	259	ASP	-1	-0.877	-0.940	61.714	0.019	0.019	0.000	0.000	0.000	0.000
206	A	260	PHE	0	-0.047	-0.043	58.188	0.001	0.001	0.000	0.000	0.000	0.000
207	A	261	ILE	0	0.019	0.010	55.587	0.001	0.001	0.000	0.000	0.000	0.000
208	A	262	PRO	0	-0.044	-0.014	56.592	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	263	VAL	0	0.028	0.025	51.855	0.002	0.002	0.000	0.000	0.000	0.000
210	A	264	ASN	0	-0.013	-0.010	52.760	0.000	0.000	0.000	0.000	0.000	0.000
211	A	265	ALA	0	0.001	-0.012	47.783	0.003	0.003	0.000	0.000	0.000	0.000
212	A	266	LYS	1	0.889	0.960	46.072	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	267	VAL	0	0.014	0.002	43.907	0.004	0.004	0.000	0.000	0.000	0.000
214	A	268	SER	0	0.026	0.023	40.310	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	269	TYR	0	-0.075	-0.054	40.163	0.003	0.003	0.000	0.000	0.000	0.000
216	A	270	LYS	1	0.983	0.995	34.272	0.037	0.037	0.000	0.000	0.000	0.000
217	A	271	LYS	1	0.942	0.971	34.345	0.117	0.117	0.000	0.000	0.000	0.000
218	A	272	ASP	-1	-0.827	-0.919	37.526	-0.061	-0.061	0.000	0.000	0.000	0.000
219	A	273	GLN	0	0.019	0.033	34.749	0.000	0.000	0.000	0.000	0.000	0.000
220	A	274	MET	0	-0.059	-0.031	39.089	0.003	0.003	0.000	0.000	0.000	0.000
221	A	275	ASP	-1	-0.854	-0.922	35.235	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	276	THR	0	0.002	-0.011	37.266	0.012	0.012	0.000	0.000	0.000	0.000
223	A	277	LEU	0	-0.001	0.008	39.593	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	278	ASN	0	0.002	0.003	42.139	0.009	0.009	0.000	0.000	0.000	0.000
225	A	279	MET	0	0.012	-0.009	44.712	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	280	ASN	0	-0.055	-0.024	47.860	0.007	0.007	0.000	0.000	0.000	0.000
227	A	281	ILE	0	0.082	0.055	50.753	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	282	VAL	0	-0.029	-0.017	53.651	0.003	0.003	0.000	0.000	0.000	0.000
229	A	283	ILE	0	0.020	0.021	55.357	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	284	LYS	1	0.896	0.934	58.384	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	285	TYR	0	-0.001	-0.008	54.853	0.001	0.001	0.000	0.000	0.000	0.000
232	A	286	ASN	0	0.018	0.012	58.882	0.000	0.000	0.000	0.000	0.000	0.000
233	A	287	GLY	0	0.068	0.045	58.176	0.001	0.001	0.000	0.000	0.000	0.000
234	A	288	LYS	1	0.941	0.961	48.460	-0.079	-0.079	0.000	0.000	0.000	0.000
235	A	289	THR	0	0.022	0.002	53.335	0.001	0.001	0.000	0.000	0.000	0.000
236	A	290	GLU	-1	-0.874	-0.936	54.229	0.044	0.044	0.000	0.000	0.000	0.000
237	A	291	LEU	0	0.008	0.006	51.272	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	292	MET	0	-0.024	-0.007	47.588	0.001	0.001	0.000	0.000	0.000	0.000
239	A	293	ALA	0	0.019	0.022	49.782	0.001	0.001	0.000	0.000	0.000	0.000
240	A	294	LEU	0	0.017	0.022	51.328	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	295	THR	0	-0.060	-0.053	46.692	0.000	0.000	0.000	0.000	0.000	0.000
242	A	296	GLN	0	-0.003	-0.012	46.467	0.001	0.001	0.000	0.000	0.000	0.000
243	A	297	LEU	0	0.013	0.014	47.107	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	298	ALA	0	-0.004	-0.002	47.757	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	299	ALA	0	-0.004	-0.011	42.858	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	300	GLN	0	-0.046	-0.016	42.790	0.004	0.004	0.000	0.000	0.000	0.000
247	A	301	GLY	0	0.069	0.041	44.451	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	302	MET	0	-0.070	-0.047	41.910	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	303	LEU	0	-0.014	-0.020	37.927	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	304	ASP	-1	-0.888	-0.933	41.302	0.029	0.029	0.000	0.000	0.000	0.000
251	A	305	LYS	1	0.874	0.934	44.062	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	306	LEU	0	-0.043	-0.013	42.394	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	307	PRO	0	-0.013	0.011	38.876	0.003	0.003	0.000	0.000	0.000	0.000
254	A	308	LYS	1	0.869	0.903	31.525	-0.048	-0.048	0.000	0.000	0.000	0.000
255	A	309	ASP	-1	-0.859	-0.915	33.614	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	310	ALA	0	0.036	0.038	34.728	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	311	LYS	1	0.853	0.935	35.807	-0.038	-0.038	0.000	0.000	0.000	0.000
258	A	312	VAL	0	0.012	-0.001	37.356	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	313	GLN	0	-0.036	-0.021	40.287	0.004	0.004	0.000	0.000	0.000	0.000
260	A	314	LEU	0	0.002	0.012	42.654	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	315	GLN	0	-0.082	-0.048	46.084	0.008	0.008	0.000	0.000	0.000	0.000
262	A	316	ILE	0	0.043	0.012	48.171	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	317	LYS	1	0.917	0.948	51.172	-0.027	-0.027	0.000	0.000	0.000	0.000
264	A	318	SER	0	-0.004	-0.003	53.927	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	319	GLU	-1	-0.870	-0.930	57.398	0.039	0.039	0.000	0.000	0.000	0.000
266	A	320	SER	0	-0.023	-0.014	57.504	0.001	0.001	0.000	0.000	0.000	0.000
267	A	321	LYS	1	0.942	0.981	54.343	-0.050	-0.050	0.000	0.000	0.000	0.000
268	A	322	ILE	0	-0.035	-0.019	48.338	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	323	GLU	-1	-0.822	-0.920	50.770	0.055	0.055	0.000	0.000	0.000	0.000
270	A	324	ALA	0	0.002	-0.012	47.583	0.005	0.005	0.000	0.000	0.000	0.000
271	A	325	VAL	0	-0.042	-0.013	43.263	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	326	ILE	0	-0.026	0.000	42.298	0.006	0.006	0.000	0.000	0.000	0.000
273	A	327	ILE	0	0.015	0.002	37.251	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	328	LYS	1	0.857	0.951	35.610	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	329	GLU	-1	-0.897	-0.966	32.267	0.080	0.080	0.000	0.000	0.000	0.000
276	A	330	LYS	1	0.856	0.927	31.480	0.012	0.012	0.000	0.000	0.000	0.000
277	A	331	ASN	0	0.059	0.033	29.019	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	332	SER	0	-0.035	-0.014	30.551	0.014	0.014	0.000	0.000	0.000	0.000
279	A	333	ASP	-1	-0.862	-0.937	30.470	0.085	0.085	0.000	0.000	0.000	0.000
280	A	334	LYS	1	0.939	0.968	33.340	-0.089	-0.089	0.000	0.000	0.000	0.000
281	A	335	PRO	0	-0.037	-0.001	36.006	0.006	0.006	0.000	0.000	0.000	0.000
282	A	336	PHE	0	-0.005	0.005	35.728	0.005	0.005	0.000	0.000	0.000	0.000
283	A	337	VAL	0	0.026	-0.001	39.385	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	338	SER	0	-0.013	0.005	41.241	0.009	0.009	0.000	0.000	0.000	0.000
285	A	339	PHE	0	-0.017	-0.032	43.643	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	340	LEU	0	-0.013	0.014	46.725	0.005	0.005	0.000	0.000	0.000	0.000

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