FMO DATABASE

FMODB ID: 5JM3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3779825.673224
FMO2-HF: Nuclear repulsion	3668493.226144
FMO2-HF: Total energy	-111332.44708
FMO2-MP2: Total energy	-111658.351971

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.
-1.831	0.523	0.045	-0.935	-1.464	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 : -0.033 / 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	0.018	0.010	3.627	-0.999	1.064	0.046	-0.907	-1.202	0.002
4	A	58	LEU	0	0.004	0.002	3.907	1.303	1.594	-0.001	-0.028	-0.262	0.000
5	A	59	LYS	1	0.889	0.958	6.328	-0.239	-0.239	0.000	0.000	0.000	0.000
6	A	60	GLU	-1	-0.863	-0.933	10.029	-0.871	-0.871	0.000	0.000	0.000	0.000
7	A	61	GLN	0	-0.062	-0.026	11.396	0.053	0.053	0.000	0.000	0.000	0.000
8	A	62	LYS	1	0.831	0.892	11.721	-0.346	-0.346	0.000	0.000	0.000	0.000
9	A	63	VAL	0	0.015	0.012	15.706	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	64	ILE	0	0.007	0.004	19.296	0.067	0.067	0.000	0.000	0.000	0.000
11	A	65	ASN	0	0.038	-0.002	21.229	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	66	THR	0	0.018	0.002	24.136	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	67	ALA	0	0.068	0.044	26.380	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	68	ASN	0	0.023	0.029	25.658	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	69	ILE	0	0.008	0.002	26.656	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	70	LYS	1	0.802	0.911	30.345	-0.158	-0.158	0.000	0.000	0.000	0.000
17	A	71	THR	0	-0.020	-0.010	31.788	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	72	ASN	0	-0.042	-0.005	33.432	0.000	0.000	0.000	0.000	0.000	0.000
19	A	73	SER	0	0.026	0.010	31.155	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	74	LYS	1	0.814	0.902	30.188	-0.083	-0.083	0.000	0.000	0.000	0.000
21	A	75	LEU	0	-0.006	0.000	22.460	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	76	ASP	-1	-0.799	-0.913	27.108	0.082	0.082	0.000	0.000	0.000	0.000
23	A	77	LEU	0	0.005	0.002	19.860	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	78	ALA	0	0.021	0.021	24.431	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	79	GLU	-1	-0.803	-0.898	25.663	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	80	TYR	0	-0.038	-0.011	23.431	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	81	GLU	-1	-0.783	-0.905	19.450	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	82	ASN	0	-0.021	-0.031	24.019	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	83	GLY	0	0.006	0.005	26.439	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	84	LEU	0	-0.026	-0.012	24.024	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	85	ILE	0	0.016	0.012	22.738	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	86	ASN	0	-0.043	-0.020	26.703	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	87	ILE	0	0.059	0.023	30.220	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	88	ALA	0	0.033	0.022	27.438	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	89	THR	0	-0.047	-0.018	29.410	0.000	0.000	0.000	0.000	0.000	0.000
36	A	90	GLN	0	-0.065	-0.024	31.414	0.003	0.003	0.000	0.000	0.000	0.000
37	A	91	GLN	0	0.037	0.057	31.432	0.011	0.011	0.000	0.000	0.000	0.000
38	A	92	PHE	0	-0.044	-0.037	27.563	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	93	ASP	-1	-0.843	-0.919	32.291	-0.153	-0.153	0.000	0.000	0.000	0.000
40	A	94	THR	0	-0.084	-0.066	26.675	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	95	GLU	-1	-0.931	-0.952	27.612	-0.198	-0.198	0.000	0.000	0.000	0.000
42	A	96	SER	0	-0.069	-0.040	27.386	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	97	HIS	0	-0.025	-0.007	24.734	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	98	VAL	0	0.007	0.007	18.357	0.001	0.001	0.000	0.000	0.000	0.000
45	A	99	LEU	0	-0.027	-0.008	19.126	0.004	0.004	0.000	0.000	0.000	0.000
46	A	100	GLN	0	-0.032	-0.019	14.873	-0.174	-0.174	0.000	0.000	0.000	0.000
47	A	101	LEU	0	0.005	-0.005	14.850	0.099	0.099	0.000	0.000	0.000	0.000
48	A	102	ASN	0	-0.020	-0.017	14.986	-0.069	-0.069	0.000	0.000	0.000	0.000
49	A	103	GLN	0	-0.041	-0.008	13.252	-0.080	-0.080	0.000	0.000	0.000	0.000
50	A	104	TYR	0	-0.052	-0.032	16.903	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	105	ILE	0	-0.018	-0.012	19.773	0.034	0.034	0.000	0.000	0.000	0.000
52	A	106	PRO	0	-0.005	0.000	18.164	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	107	GLU	-1	-0.813	-0.906	14.207	0.258	0.258	0.000	0.000	0.000	0.000
54	A	108	LYS	1	0.939	0.952	17.045	-0.090	-0.090	0.000	0.000	0.000	0.000
55	A	109	LEU	0	0.080	0.054	20.288	0.018	0.018	0.000	0.000	0.000	0.000
56	A	110	ILE	0	0.028	0.020	18.812	0.016	0.016	0.000	0.000	0.000	0.000
57	A	111	ASP	-1	-0.856	-0.939	20.342	0.231	0.231	0.000	0.000	0.000	0.000
58	A	112	GLU	-1	-1.008	-0.997	22.307	0.029	0.029	0.000	0.000	0.000	0.000
59	A	113	LEU	0	-0.007	-0.013	25.355	0.006	0.006	0.000	0.000	0.000	0.000
60	A	114	VAL	0	-0.053	-0.016	24.109	0.002	0.002	0.000	0.000	0.000	0.000
61	A	115	ALA	0	-0.073	-0.040	23.498	0.011	0.011	0.000	0.000	0.000	0.000
62	A	116	LYS	1	0.836	0.914	22.829	-0.161	-0.161	0.000	0.000	0.000	0.000
63	A	117	VAL	0	0.005	0.024	27.947	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	118	GLU	-1	-0.843	-0.943	31.069	0.152	0.152	0.000	0.000	0.000	0.000
65	A	119	ALA	0	-0.030	-0.010	33.510	0.008	0.008	0.000	0.000	0.000	0.000
66	A	120	PRO	0	-0.032	0.000	30.657	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	121	VAL	0	0.028	0.009	32.649	0.000	0.000	0.000	0.000	0.000	0.000
68	A	122	LEU	0	0.017	0.006	27.383	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	123	THR	0	-0.047	-0.071	27.906	0.011	0.011	0.000	0.000	0.000	0.000
70	A	124	ASN	0	-0.019	-0.026	22.370	0.030	0.030	0.000	0.000	0.000	0.000
71	A	125	ILE	0	0.026	0.026	22.790	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	126	ILE	0	-0.056	-0.004	20.311	0.008	0.008	0.000	0.000	0.000	0.000
73	A	127	GLU	-1	-0.778	-0.900	19.628	-0.277	-0.277	0.000	0.000	0.000	0.000
74	A	128	GLN	0	0.018	0.019	19.399	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	129	ASP	-1	-0.771	-0.905	19.111	-0.363	-0.363	0.000	0.000	0.000	0.000
76	A	130	TYR	0	0.024	-0.004	20.640	-0.044	-0.044	0.000	0.000	0.000	0.000
77	A	131	PHE	0	0.004	-0.002	19.066	0.008	0.008	0.000	0.000	0.000	0.000
78	A	132	GLY	0	0.105	0.061	23.272	0.000	0.000	0.000	0.000	0.000	0.000
79	A	133	LYS	1	0.896	0.959	26.185	0.286	0.286	0.000	0.000	0.000	0.000
80	A	134	GLN	0	-0.006	-0.049	28.076	0.052	0.052	0.000	0.000	0.000	0.000
81	A	135	ASN	0	0.015	0.016	28.194	0.001	0.001	0.000	0.000	0.000	0.000
82	A	136	SER	0	0.017	0.009	31.875	0.001	0.001	0.000	0.000	0.000	0.000
83	A	137	ASN	0	-0.018	-0.006	28.863	0.001	0.001	0.000	0.000	0.000	0.000
84	A	138	GLU	-1	-0.950	-0.982	24.538	-0.486	-0.486	0.000	0.000	0.000	0.000
85	A	139	LEU	0	-0.066	-0.012	21.576	0.013	0.013	0.000	0.000	0.000	0.000
86	A	140	SER	0	0.028	0.023	22.916	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	141	LEU	0	-0.024	0.003	21.965	0.008	0.008	0.000	0.000	0.000	0.000
88	A	142	SER	0	-0.001	-0.012	24.496	0.018	0.018	0.000	0.000	0.000	0.000
89	A	143	GLY	0	0.015	-0.002	25.979	0.030	0.030	0.000	0.000	0.000	0.000
90	A	144	VAL	0	-0.033	0.009	23.105	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	145	MET	0	-0.004	0.011	24.380	0.033	0.033	0.000	0.000	0.000	0.000
92	A	146	ILE	0	0.014	0.005	24.068	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	147	GLY	0	0.036	0.032	24.848	0.013	0.013	0.000	0.000	0.000	0.000
94	A	148	LEU	0	-0.028	-0.012	25.702	0.012	0.012	0.000	0.000	0.000	0.000
95	A	149	ALA	0	0.017	0.018	27.055	0.001	0.001	0.000	0.000	0.000	0.000
96	A	150	MET	0	-0.020	0.002	28.855	0.010	0.010	0.000	0.000	0.000	0.000
97	A	151	SER	0	0.050	0.016	32.399	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	152	SER	0	-0.021	-0.013	33.689	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	153	SER	0	-0.048	-0.022	36.245	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	154	VAL	0	0.004	0.029	36.610	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	155	SER	0	0.002	-0.032	39.517	0.001	0.001	0.000	0.000	0.000	0.000
102	A	156	ASN	0	0.033	-0.006	39.431	0.002	0.002	0.000	0.000	0.000	0.000
103	A	157	GLU	-1	-0.830	-0.892	39.775	0.005	0.005	0.000	0.000	0.000	0.000
104	A	158	GLU	-1	-0.863	-0.923	39.856	0.030	0.030	0.000	0.000	0.000	0.000
105	A	159	ALA	0	-0.007	-0.012	35.846	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	160	MET	0	0.017	-0.003	36.006	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	161	SER	0	-0.055	-0.007	37.783	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	162	LYS	1	0.839	0.887	33.210	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	163	GLY	0	0.041	0.010	33.167	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	164	THR	0	-0.021	-0.007	33.490	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	165	GLU	-1	-0.888	-0.927	34.317	0.001	0.001	0.000	0.000	0.000	0.000
112	A	166	VAL	0	0.047	0.012	28.860	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	167	ALA	0	0.032	0.019	30.132	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	168	LYS	1	0.939	0.974	30.964	0.026	0.026	0.000	0.000	0.000	0.000
115	A	169	GLN	0	0.008	0.009	29.572	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	170	LEU	0	0.014	0.007	24.760	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	171	ILE	0	-0.009	0.013	27.179	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	172	GLU	-1	-0.862	-0.912	29.229	-0.097	-0.097	0.000	0.000	0.000	0.000
119	A	173	ALA	0	-0.046	-0.028	24.865	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	174	ILE	0	0.032	-0.006	23.600	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	175	ASN	0	-0.021	-0.012	25.292	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	176	LYS	1	0.807	0.893	26.153	0.104	0.104	0.000	0.000	0.000	0.000
123	A	177	ASN	0	-0.045	-0.004	19.283	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	178	ASP	-1	-0.842	-0.931	23.510	-0.287	-0.287	0.000	0.000	0.000	0.000
125	A	179	LYS	1	0.873	0.940	16.648	0.702	0.702	0.000	0.000	0.000	0.000
126	A	180	TYR	0	-0.008	0.010	22.174	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	181	ASN	0	-0.036	-0.011	24.133	0.032	0.032	0.000	0.000	0.000	0.000
128	A	182	LYS	1	0.884	0.942	27.020	0.242	0.242	0.000	0.000	0.000	0.000
129	A	183	SER	0	-0.002	-0.010	26.981	0.022	0.022	0.000	0.000	0.000	0.000
130	A	184	PRO	0	-0.003	0.016	29.106	0.008	0.008	0.000	0.000	0.000	0.000
131	A	185	ILE	0	0.000	0.011	27.249	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	186	THR	0	-0.010	-0.031	28.785	0.015	0.015	0.000	0.000	0.000	0.000
133	A	187	PHE	0	0.004	0.001	27.913	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	188	ALA	0	0.050	0.018	29.641	0.005	0.005	0.000	0.000	0.000	0.000
135	A	189	ILE	0	-0.039	-0.015	30.241	0.005	0.005	0.000	0.000	0.000	0.000
136	A	190	PHE	0	0.000	0.004	29.140	0.001	0.001	0.000	0.000	0.000	0.000
137	A	191	LYS	1	0.833	0.918	31.380	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	192	GLN	0	-0.016	-0.008	28.932	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	193	GLU	-1	-0.812	-0.883	33.251	0.056	0.056	0.000	0.000	0.000	0.000
140	A	194	SER	0	0.051	0.003	33.984	0.009	0.009	0.000	0.000	0.000	0.000
141	A	195	THR	0	-0.019	-0.039	32.218	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	196	SER	0	-0.038	-0.009	34.824	0.005	0.005	0.000	0.000	0.000	0.000
143	A	197	SER	0	-0.041	-0.021	37.514	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	198	LEU	0	0.014	-0.014	37.132	0.005	0.005	0.000	0.000	0.000	0.000
145	A	199	LYS	1	0.868	0.947	37.424	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	200	ASN	0	0.004	0.020	32.374	0.002	0.002	0.000	0.000	0.000	0.000
147	A	201	GLY	0	0.000	0.009	32.502	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	202	THR	0	-0.002	-0.012	33.090	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	203	TYR	0	-0.041	-0.032	26.922	0.001	0.001	0.000	0.000	0.000	0.000
150	A	204	ILE	0	-0.051	-0.021	33.800	0.000	0.000	0.000	0.000	0.000	0.000
151	A	205	ALA	0	-0.002	0.001	35.497	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	206	SER	0	0.000	-0.002	33.769	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	207	ALA	0	0.049	0.032	33.938	0.005	0.005	0.000	0.000	0.000	0.000
154	A	208	THR	0	-0.017	-0.008	33.399	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	209	VAL	0	0.015	0.012	32.309	0.010	0.010	0.000	0.000	0.000	0.000
156	A	210	GLN	0	0.017	-0.004	33.259	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	211	LYS	1	0.937	0.968	30.626	0.235	0.235	0.000	0.000	0.000	0.000
158	A	212	ASN	0	-0.065	-0.037	32.892	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	213	ASP	-1	-0.821	-0.894	34.158	-0.103	-0.103	0.000	0.000	0.000	0.000
160	A	214	THR	0	0.000	-0.013	33.229	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	215	ASN	0	-0.123	-0.062	35.107	0.013	0.013	0.000	0.000	0.000	0.000
162	A	216	LEU	0	-0.014	-0.006	33.773	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	217	GLY	0	-0.004	0.012	36.863	0.006	0.006	0.000	0.000	0.000	0.000
164	A	218	ASN	0	-0.029	-0.030	38.878	0.007	0.007	0.000	0.000	0.000	0.000
165	A	219	TRP	0	-0.005	-0.011	33.388	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	220	SER	0	-0.012	0.003	38.382	0.004	0.004	0.000	0.000	0.000	0.000
167	A	221	THR	0	0.006	-0.008	38.530	0.002	0.002	0.000	0.000	0.000	0.000
168	A	222	ILE	0	-0.025	-0.012	34.655	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	223	ASP	-1	-0.905	-0.941	37.736	-0.064	-0.064	0.000	0.000	0.000	0.000
170	A	224	GLU	-1	-0.853	-0.902	38.236	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	225	LYS	1	0.804	0.913	40.608	0.047	0.047	0.000	0.000	0.000	0.000
172	A	226	SER	0	-0.006	-0.027	43.553	0.004	0.004	0.000	0.000	0.000	0.000
173	A	227	TYR	0	0.045	0.036	45.657	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	228	SER	0	-0.014	-0.017	48.335	0.005	0.005	0.000	0.000	0.000	0.000
175	A	229	TYR	0	-0.056	0.014	50.514	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	230	PRO	0	0.027	-0.023	52.316	0.003	0.003	0.000	0.000	0.000	0.000
177	A	231	SER	0	-0.011	-0.036	52.997	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	232	ASP	-1	-0.830	-0.904	55.160	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	233	GLU	-1	-0.902	-0.952	51.985	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	234	PHE	0	0.005	-0.002	47.052	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	235	THR	0	-0.077	-0.045	51.202	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	236	GLN	0	-0.056	-0.042	53.223	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	237	ALA	0	-0.024	0.010	48.936	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	238	HIS	1	0.814	0.893	43.733	0.028	0.028	0.000	0.000	0.000	0.000
185	A	239	GLY	0	0.103	0.060	48.845	0.004	0.004	0.000	0.000	0.000	0.000
186	A	240	GLU	-1	-0.922	-0.962	47.421	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	241	ASP	-1	-0.765	-0.869	44.669	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	242	ASN	0	0.025	0.011	47.358	0.007	0.007	0.000	0.000	0.000	0.000
189	A	243	THR	0	-0.055	-0.041	50.624	0.004	0.004	0.000	0.000	0.000	0.000
190	A	244	LYS	1	0.891	0.954	43.021	0.013	0.013	0.000	0.000	0.000	0.000
191	A	245	ILE	0	0.040	0.025	46.832	0.005	0.005	0.000	0.000	0.000	0.000
192	A	246	ASN	0	0.001	0.016	49.414	0.004	0.004	0.000	0.000	0.000	0.000
193	A	247	ASN	0	-0.031	-0.020	50.086	0.002	0.002	0.000	0.000	0.000	0.000
194	A	248	PHE	0	0.065	0.034	47.323	0.002	0.002	0.000	0.000	0.000	0.000
195	A	249	ALA	0	0.000	-0.002	49.701	0.003	0.003	0.000	0.000	0.000	0.000
196	A	250	LYS	1	0.829	0.904	52.910	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	251	GLU	-1	-0.846	-0.909	49.254	0.028	0.028	0.000	0.000	0.000	0.000
198	A	252	ILE	0	0.026	-0.001	50.786	0.003	0.003	0.000	0.000	0.000	0.000
199	A	253	LYS	1	0.930	0.991	53.362	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	254	GLY	0	-0.024	-0.012	55.713	0.000	0.000	0.000	0.000	0.000	0.000
201	A	255	PHE	0	-0.021	-0.014	55.000	0.001	0.001	0.000	0.000	0.000	0.000
202	A	256	SER	0	-0.030	-0.004	56.979	0.001	0.001	0.000	0.000	0.000	0.000
203	A	257	ASN	0	-0.005	-0.010	60.269	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	258	GLY	0	-0.002	0.008	60.535	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	259	ASP	-1	-0.899	-0.951	61.704	0.023	0.023	0.000	0.000	0.000	0.000
206	A	260	PHE	0	-0.056	-0.051	57.860	0.001	0.001	0.000	0.000	0.000	0.000
207	A	261	ILE	0	0.012	0.006	55.693	0.001	0.001	0.000	0.000	0.000	0.000
208	A	262	PRO	0	-0.030	-0.006	56.588	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	263	VAL	0	0.019	0.015	51.771	0.002	0.002	0.000	0.000	0.000	0.000
210	A	264	ASN	0	-0.026	-0.009	52.833	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	265	ALA	0	0.008	-0.012	47.735	0.004	0.004	0.000	0.000	0.000	0.000
212	A	266	LYS	1	0.898	0.965	46.215	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	267	VAL	0	0.008	-0.003	43.904	0.004	0.004	0.000	0.000	0.000	0.000
214	A	268	SER	0	-0.029	-0.031	40.073	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	269	TYR	0	-0.037	-0.036	40.176	0.004	0.004	0.000	0.000	0.000	0.000
216	A	270	LYS	1	0.890	0.931	34.794	0.019	0.019	0.000	0.000	0.000	0.000
217	A	271	LYS	1	0.902	0.926	33.931	0.113	0.113	0.000	0.000	0.000	0.000
218	A	272	ASP	-1	-0.797	-0.882	37.545	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	273	GLN	0	0.033	0.035	34.686	0.001	0.001	0.000	0.000	0.000	0.000
220	A	274	MET	0	-0.051	-0.029	39.101	0.003	0.003	0.000	0.000	0.000	0.000
221	A	275	ASP	-1	-0.805	-0.880	35.144	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	276	THR	0	0.028	-0.003	37.264	0.012	0.012	0.000	0.000	0.000	0.000
223	A	277	LEU	0	-0.006	0.004	39.588	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	278	ASN	0	-0.007	0.001	41.978	0.009	0.009	0.000	0.000	0.000	0.000
225	A	279	MET	0	0.029	0.000	44.698	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	280	ASN	0	-0.081	-0.045	47.847	0.007	0.007	0.000	0.000	0.000	0.000
227	A	281	ILE	0	0.081	0.050	50.734	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	282	VAL	0	-0.032	-0.017	53.651	0.003	0.003	0.000	0.000	0.000	0.000
229	A	283	ILE	0	0.009	0.017	55.539	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	284	LYS	1	0.844	0.897	58.383	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	285	TYR	0	0.001	0.003	54.996	0.001	0.001	0.000	0.000	0.000	0.000
232	A	286	ASN	0	0.025	0.010	58.882	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	287	GLY	0	0.059	0.034	58.173	0.001	0.001	0.000	0.000	0.000	0.000
234	A	288	LYS	1	0.916	0.953	48.206	-0.083	-0.083	0.000	0.000	0.000	0.000
235	A	289	THR	0	0.030	0.009	53.329	0.002	0.002	0.000	0.000	0.000	0.000
236	A	290	GLU	-1	-0.889	-0.940	54.221	0.049	0.049	0.000	0.000	0.000	0.000
237	A	291	LEU	0	0.010	0.004	51.260	0.000	0.000	0.000	0.000	0.000	0.000
238	A	292	MET	0	-0.020	-0.004	47.528	0.002	0.002	0.000	0.000	0.000	0.000
239	A	293	ALA	0	0.012	0.012	49.779	0.001	0.001	0.000	0.000	0.000	0.000
240	A	294	LEU	0	0.012	0.020	51.318	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	295	THR	0	-0.050	-0.045	46.696	0.000	0.000	0.000	0.000	0.000	0.000
242	A	296	GLN	0	-0.013	-0.012	46.461	0.002	0.002	0.000	0.000	0.000	0.000
243	A	297	LEU	0	-0.001	0.014	47.097	0.000	0.000	0.000	0.000	0.000	0.000
244	A	298	ALA	0	-0.001	-0.005	47.828	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	299	ALA	0	0.001	-0.009	42.826	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	300	GLN	0	-0.048	-0.029	42.629	0.005	0.005	0.000	0.000	0.000	0.000
247	A	301	GLY	0	0.068	0.038	44.439	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	302	MET	0	-0.071	-0.048	41.886	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	303	LEU	0	-0.004	-0.015	38.056	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	304	ASP	-1	-0.887	-0.924	41.291	0.037	0.037	0.000	0.000	0.000	0.000
251	A	305	LYS	1	0.765	0.873	44.049	-0.032	-0.032	0.000	0.000	0.000	0.000
252	A	306	LEU	0	-0.050	-0.012	42.471	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	307	PRO	0	-0.014	0.011	38.867	0.003	0.003	0.000	0.000	0.000	0.000
254	A	308	LYS	1	0.885	0.913	32.021	-0.063	-0.063	0.000	0.000	0.000	0.000
255	A	309	ASP	-1	-0.858	-0.926	33.781	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	310	ALA	0	0.028	0.032	34.723	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	311	LYS	1	0.782	0.892	35.759	-0.050	-0.050	0.000	0.000	0.000	0.000
258	A	312	VAL	0	0.015	0.002	37.348	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	313	GLN	0	-0.001	0.005	40.286	0.006	0.006	0.000	0.000	0.000	0.000
260	A	314	LEU	0	-0.009	0.006	42.644	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	315	GLN	0	-0.065	-0.037	46.080	0.007	0.007	0.000	0.000	0.000	0.000
262	A	316	ILE	0	0.038	0.009	48.158	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	317	LYS	1	0.922	0.954	51.172	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	318	SER	0	0.036	0.012	53.905	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	319	GLU	-1	-0.837	-0.907	57.400	0.042	0.042	0.000	0.000	0.000	0.000
266	A	320	SER	0	-0.018	-0.012	57.432	0.001	0.001	0.000	0.000	0.000	0.000
267	A	321	LYS	1	0.871	0.923	54.307	-0.051	-0.051	0.000	0.000	0.000	0.000
268	A	322	ILE	0	-0.006	-0.008	48.142	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	323	GLU	-1	-0.781	-0.864	50.760	0.059	0.059	0.000	0.000	0.000	0.000
270	A	324	ALA	0	0.000	-0.015	47.634	0.005	0.005	0.000	0.000	0.000	0.000
271	A	325	VAL	0	-0.026	-0.011	43.103	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	326	ILE	0	-0.023	0.001	42.270	0.006	0.006	0.000	0.000	0.000	0.000
273	A	327	ILE	0	0.018	0.009	37.182	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	328	LYS	1	0.797	0.907	35.636	-0.034	-0.034	0.000	0.000	0.000	0.000
275	A	329	GLU	-1	-0.782	-0.890	32.187	0.076	0.076	0.000	0.000	0.000	0.000
276	A	330	LYS	1	0.812	0.887	31.536	0.001	0.001	0.000	0.000	0.000	0.000
277	A	331	ASN	0	0.040	0.025	29.682	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	332	SER	0	-0.021	-0.007	30.545	0.017	0.017	0.000	0.000	0.000	0.000
279	A	333	ASP	-1	-0.849	-0.919	30.166	0.099	0.099	0.000	0.000	0.000	0.000
280	A	334	LYS	1	0.935	0.960	33.328	-0.096	-0.096	0.000	0.000	0.000	0.000
281	A	335	PRO	0	-0.040	-0.001	35.998	0.006	0.006	0.000	0.000	0.000	0.000
282	A	336	PHE	0	-0.002	0.005	36.079	0.005	0.005	0.000	0.000	0.000	0.000
283	A	337	VAL	0	0.019	-0.004	39.381	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	338	SER	0	-0.011	0.008	41.360	0.009	0.009	0.000	0.000	0.000	0.000
285	A	339	PHE	0	0.002	-0.029	43.642	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	340	LEU	0	-0.004	0.017	46.727	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)