FMO DATABASE

FMODB ID: 176RZ

Calculation Name: 4NX9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NX9

Chain ID: A

ChEMBL ID:

UniProt ID: O86266

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	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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2863141.607183
FMO2-HF: Nuclear repulsion	2765179.29617
FMO2-HF: Total energy	-97962.311013
FMO2-MP2: Total energy	-98250.221959

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:58:ASN)

Summations of interaction energy for fragment #1(A:58: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.
-4.964	-1.188	0.021	-1.789	-2.009	0.002

Interaction energy analysis for fragmet #1(A:58:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.015

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	60	LEU	0	0.069	0.044	3.330	-2.530	1.098	0.022	-1.739	-1.911	0.002
4	A	61	ASN	0	0.024	0.018	5.243	-0.772	-0.772	0.000	0.000	0.000	0.000
5	A	62	VAL	0	0.004	-0.008	6.722	-0.224	-0.224	0.000	0.000	0.000	0.000
6	A	63	ALA	0	0.027	0.037	7.667	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	64	THR	0	0.036	-0.009	9.174	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	65	LYS	1	0.872	0.951	10.454	-1.193	-1.193	0.000	0.000	0.000	0.000
9	A	66	ASN	0	-0.003	-0.010	11.564	0.040	0.040	0.000	0.000	0.000	0.000
10	A	67	ALA	0	0.035	0.016	13.593	-0.043	-0.043	0.000	0.000	0.000	0.000
11	A	68	ASN	0	-0.061	-0.043	14.721	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	69	ASP	-1	-0.888	-0.940	16.895	0.262	0.262	0.000	0.000	0.000	0.000
13	A	70	GLY	0	-0.022	-0.006	18.211	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	71	ILE	0	-0.012	-0.015	19.340	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	72	SER	0	-0.005	-0.006	21.053	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	73	LEU	0	-0.023	0.013	22.788	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	74	ALA	0	0.018	-0.002	24.209	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	75	GLN	0	-0.013	-0.006	25.414	0.002	0.002	0.000	0.000	0.000	0.000
19	A	76	THR	0	-0.051	-0.027	26.837	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	77	ALA	0	0.005	0.000	28.789	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	78	GLU	-1	-0.788	-0.864	30.195	0.062	0.062	0.000	0.000	0.000	0.000
22	A	79	GLY	0	-0.023	-0.015	31.767	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	80	ALA	0	-0.025	-0.012	33.429	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	81	LEU	0	0.049	0.018	33.419	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	82	GLN	0	0.018	0.024	36.060	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	83	GLN	0	-0.008	-0.006	37.677	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	84	SER	0	0.035	0.010	39.394	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	85	THR	0	0.013	0.000	39.712	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	86	ASN	0	-0.065	-0.041	41.523	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	87	ILE	0	-0.006	0.006	42.980	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	88	LEU	0	0.025	0.013	43.849	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	89	GLN	0	0.036	0.012	45.829	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	90	ARG	1	0.871	0.949	48.513	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	91	MET	0	-0.005	-0.012	49.266	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	92	ARG	1	0.849	0.920	50.213	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	93	ASP	-1	-0.899	-0.953	52.602	0.030	0.030	0.000	0.000	0.000	0.000
37	A	94	LEU	0	-0.076	-0.037	53.894	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	95	SER	0	-0.011	-0.023	54.692	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	96	LEU	0	-0.024	-0.015	55.498	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	97	GLN	0	-0.010	0.004	58.728	0.000	0.000	0.000	0.000	0.000	0.000
41	A	98	SER	0	-0.032	-0.029	60.306	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	99	ALA	0	0.006	-0.001	61.060	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	100	ASN	0	-0.015	0.002	62.913	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	101	GLY	0	0.045	0.014	65.543	0.000	0.000	0.000	0.000	0.000	0.000
45	A	102	SER	0	-0.025	-0.013	68.984	0.000	0.000	0.000	0.000	0.000	0.000
46	A	103	ASN	0	-0.135	-0.040	64.559	0.001	0.001	0.000	0.000	0.000	0.000
47	A	104	SER	0	0.000	-0.041	68.612	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	105	ASP	-1	-0.829	-0.942	68.178	0.007	0.007	0.000	0.000	0.000	0.000
49	A	106	SER	0	-0.030	-0.012	67.133	0.000	0.000	0.000	0.000	0.000	0.000
50	A	107	GLU	-1	-0.850	-0.893	66.044	0.018	0.018	0.000	0.000	0.000	0.000
51	A	108	ARG	1	0.886	0.962	63.460	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	109	THR	0	-0.061	-0.032	62.348	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	110	ALA	0	-0.026	-0.019	61.825	0.000	0.000	0.000	0.000	0.000	0.000
54	A	111	LEU	0	0.013	0.016	59.537	0.001	0.001	0.000	0.000	0.000	0.000
55	A	112	ASN	0	-0.005	-0.019	57.901	0.001	0.001	0.000	0.000	0.000	0.000
56	A	113	GLY	0	-0.013	0.000	57.008	0.000	0.000	0.000	0.000	0.000	0.000
57	A	114	GLU	-1	-0.858	-0.930	55.236	0.032	0.032	0.000	0.000	0.000	0.000
58	A	115	VAL	0	0.022	0.006	52.821	0.002	0.002	0.000	0.000	0.000	0.000
59	A	116	LYS	1	0.979	0.993	52.202	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	117	GLN	0	-0.102	-0.058	51.693	0.002	0.002	0.000	0.000	0.000	0.000
61	A	118	LEU	0	0.021	0.014	48.914	0.002	0.002	0.000	0.000	0.000	0.000
62	A	119	GLN	0	0.025	0.006	47.539	0.002	0.002	0.000	0.000	0.000	0.000
63	A	120	LYS	1	0.932	0.963	46.880	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	121	GLU	-1	-0.843	-0.883	44.351	0.048	0.048	0.000	0.000	0.000	0.000
65	A	122	LEU	0	-0.020	-0.014	43.034	0.003	0.003	0.000	0.000	0.000	0.000
66	A	123	ASP	-1	-0.779	-0.894	41.896	0.005	0.005	0.000	0.000	0.000	0.000
67	A	124	ARG	1	0.784	0.883	39.693	-0.055	-0.055	0.000	0.000	0.000	0.000
68	A	125	ILE	0	-0.022	0.008	37.496	0.002	0.002	0.000	0.000	0.000	0.000
69	A	126	SER	0	0.059	0.046	37.286	0.003	0.003	0.000	0.000	0.000	0.000
70	A	127	ASN	0	-0.051	-0.024	36.966	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	128	THR	0	-0.087	-0.071	36.644	0.002	0.002	0.000	0.000	0.000	0.000
72	A	129	THR	0	-0.012	-0.016	32.102	0.012	0.012	0.000	0.000	0.000	0.000
73	A	130	THR	0	-0.038	-0.028	30.257	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	131	PHE	0	0.024	0.014	21.797	0.011	0.011	0.000	0.000	0.000	0.000
75	A	132	GLY	0	0.001	0.005	24.691	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	133	GLY	0	-0.025	-0.015	25.379	0.000	0.000	0.000	0.000	0.000	0.000
77	A	134	ARG	1	0.927	0.959	23.601	0.063	0.063	0.000	0.000	0.000	0.000
78	A	135	LYS	1	0.953	0.982	28.238	0.009	0.009	0.000	0.000	0.000	0.000
79	A	136	LEU	0	-0.042	-0.031	27.487	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	137	LEU	0	0.025	0.007	31.029	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	138	ASP	-1	-0.788	-0.867	34.288	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	139	GLY	0	0.049	0.033	34.894	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	140	SER	0	-0.154	-0.096	32.839	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	141	PHE	0	-0.070	-0.026	25.255	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	142	GLY	0	0.040	0.025	28.298	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	143	VAL	0	0.007	-0.024	24.636	0.010	0.010	0.000	0.000	0.000	0.000
87	A	144	ALA	0	-0.004	0.027	22.219	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	145	SER	0	-0.017	-0.019	18.928	0.004	0.004	0.000	0.000	0.000	0.000
89	A	146	PHE	0	0.006	0.008	16.666	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	147	GLN	0	-0.014	-0.018	10.029	0.094	0.094	0.000	0.000	0.000	0.000
91	A	148	VAL	0	-0.018	-0.019	11.918	0.077	0.077	0.000	0.000	0.000	0.000
92	A	149	GLY	0	0.058	0.036	9.049	0.215	0.215	0.000	0.000	0.000	0.000
93	A	150	SER	0	-0.060	-0.030	3.994	0.176	0.324	-0.001	-0.050	-0.098	0.000
94	A	151	ALA	0	-0.016	0.008	6.025	-1.068	-1.068	0.000	0.000	0.000	0.000
95	A	152	ALA	0	0.007	-0.018	8.501	0.396	0.396	0.000	0.000	0.000	0.000
96	A	153	ASN	0	-0.049	-0.023	11.076	0.121	0.121	0.000	0.000	0.000	0.000
97	A	154	GLU	-1	-0.837	-0.902	9.320	-1.221	-1.221	0.000	0.000	0.000	0.000
98	A	155	ILE	0	-0.028	-0.024	13.433	0.061	0.061	0.000	0.000	0.000	0.000
99	A	156	ILE	0	-0.002	0.015	16.348	0.023	0.023	0.000	0.000	0.000	0.000
100	A	157	SER	0	-0.004	-0.018	18.693	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	158	VAL	0	-0.009	-0.007	21.921	0.023	0.023	0.000	0.000	0.000	0.000
102	A	159	GLY	0	0.000	0.005	24.373	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	160	ILE	0	-0.071	-0.039	27.679	0.017	0.017	0.000	0.000	0.000	0.000
104	A	161	ASP	-1	-0.848	-0.918	30.595	-0.070	-0.070	0.000	0.000	0.000	0.000
105	A	162	GLU	-1	-0.893	-0.925	34.075	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	163	MET	0	-0.069	-0.028	35.850	0.004	0.004	0.000	0.000	0.000	0.000
107	A	164	SER	0	-0.039	-0.048	38.528	0.009	0.009	0.000	0.000	0.000	0.000
108	A	165	ALA	0	-0.013	-0.017	41.639	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	166	GLU	-1	-0.947	-0.983	44.170	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	167	SER	0	-0.022	-0.001	39.861	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	168	LEU	0	-0.010	0.010	40.852	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	169	ASN	0	-0.024	-0.017	43.965	0.000	0.000	0.000	0.000	0.000	0.000
113	A	170	GLY	0	0.033	0.028	46.686	0.001	0.001	0.000	0.000	0.000	0.000
114	A	171	THR	0	0.005	0.008	49.333	0.000	0.000	0.000	0.000	0.000	0.000
115	A	172	TYR	0	-0.100	-0.067	51.691	0.002	0.002	0.000	0.000	0.000	0.000
116	A	173	PHE	0	0.057	0.036	54.384	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	174	LYS	1	0.887	0.938	58.476	0.016	0.016	0.000	0.000	0.000	0.000
118	A	175	ALA	0	0.034	0.023	61.689	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	176	ASP	-1	-0.898	-0.956	65.273	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	177	GLY	0	-0.014	-0.010	68.694	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	178	GLY	0	-0.025	-0.013	72.072	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	179	GLY	0	-0.047	-0.028	74.150	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	180	ALA	0	-0.026	-0.005	76.537	0.001	0.001	0.000	0.000	0.000	0.000
124	A	181	VAL	0	-0.022	-0.004	77.234	0.000	0.000	0.000	0.000	0.000	0.000
125	A	182	THR	0	-0.018	-0.038	79.844	0.000	0.000	0.000	0.000	0.000	0.000
126	A	183	ALA	0	-0.018	-0.028	83.645	0.000	0.000	0.000	0.000	0.000	0.000
127	A	184	ALA	0	-0.012	0.011	85.107	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	185	THR	0	-0.015	-0.013	86.987	0.000	0.000	0.000	0.000	0.000	0.000
129	A	186	ALA	0	-0.034	-0.011	89.817	0.000	0.000	0.000	0.000	0.000	0.000
130	A	187	SER	0	-0.027	-0.012	89.060	0.000	0.000	0.000	0.000	0.000	0.000
131	A	188	GLY	0	-0.001	-0.009	87.782	0.000	0.000	0.000	0.000	0.000	0.000
132	A	189	THR	0	-0.042	-0.037	81.979	0.000	0.000	0.000	0.000	0.000	0.000
133	A	190	VAL	0	-0.015	0.005	79.052	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	191	ASP	-1	-0.813	-0.872	78.536	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	192	ILE	0	0.013	-0.002	72.685	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	193	ALA	0	-0.014	0.005	72.953	0.001	0.001	0.000	0.000	0.000	0.000
137	A	194	ILE	0	0.002	-0.009	66.650	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	195	ASP	-1	-0.899	-0.954	66.319	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	196	ILE	0	-0.001	0.003	62.112	0.000	0.000	0.000	0.000	0.000	0.000
140	A	197	THR	0	0.053	0.031	59.108	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	198	GLY	0	-0.034	-0.019	59.972	0.001	0.001	0.000	0.000	0.000	0.000
142	A	199	GLY	0	-0.033	-0.008	61.011	0.001	0.001	0.000	0.000	0.000	0.000
143	A	200	SER	0	-0.050	-0.023	63.894	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	201	ALA	0	0.037	0.018	67.031	0.000	0.000	0.000	0.000	0.000	0.000
145	A	202	VAL	0	-0.006	-0.004	67.023	0.001	0.001	0.000	0.000	0.000	0.000
146	A	203	ASN	0	-0.047	-0.026	69.901	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	204	VAL	0	0.023	0.017	71.782	0.001	0.001	0.000	0.000	0.000	0.000
148	A	205	LYS	1	0.863	0.896	74.672	0.002	0.002	0.000	0.000	0.000	0.000
149	A	206	VAL	0	0.022	0.018	77.496	0.001	0.001	0.000	0.000	0.000	0.000
150	A	207	ASP	-1	-0.907	-0.933	79.809	0.000	0.000	0.000	0.000	0.000	0.000
151	A	208	MET	0	-0.067	-0.018	80.762	0.001	0.001	0.000	0.000	0.000	0.000
152	A	209	LYS	1	0.892	0.904	84.523	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	210	GLY	0	-0.011	0.005	87.872	0.000	0.000	0.000	0.000	0.000	0.000
154	A	211	ASN	0	-0.056	-0.035	88.516	0.000	0.000	0.000	0.000	0.000	0.000
155	A	212	GLU	-1	-0.733	-0.815	83.625	0.001	0.001	0.000	0.000	0.000	0.000
156	A	213	THR	0	0.003	-0.035	83.395	0.000	0.000	0.000	0.000	0.000	0.000
157	A	214	ALA	0	0.051	0.027	81.896	0.000	0.000	0.000	0.000	0.000	0.000
158	A	215	GLU	-1	-0.843	-0.910	79.240	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	216	GLN	0	-0.026	-0.009	78.797	0.000	0.000	0.000	0.000	0.000	0.000
160	A	217	ALA	0	0.035	0.014	80.176	0.000	0.000	0.000	0.000	0.000	0.000
161	A	218	ALA	0	0.007	-0.001	76.238	0.000	0.000	0.000	0.000	0.000	0.000
162	A	219	ALA	0	0.000	-0.002	75.246	0.000	0.000	0.000	0.000	0.000	0.000
163	A	220	LYS	1	0.851	0.897	75.275	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	221	ILE	0	0.028	0.017	74.615	0.000	0.000	0.000	0.000	0.000	0.000
165	A	222	ALA	0	0.010	0.002	71.456	0.000	0.000	0.000	0.000	0.000	0.000
166	A	223	ALA	0	-0.025	-0.014	71.204	0.000	0.000	0.000	0.000	0.000	0.000
167	A	224	ALA	0	0.045	0.032	72.096	0.000	0.000	0.000	0.000	0.000	0.000
168	A	225	VAL	0	-0.026	-0.021	68.171	0.000	0.000	0.000	0.000	0.000	0.000
169	A	226	ASN	0	-0.015	-0.008	67.333	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	227	ASP	-1	-0.901	-0.947	67.601	0.006	0.006	0.000	0.000	0.000	0.000
171	A	228	ALA	0	-0.075	-0.030	68.138	0.001	0.001	0.000	0.000	0.000	0.000
172	A	229	ASN	0	-0.091	-0.044	63.937	0.001	0.001	0.000	0.000	0.000	0.000
173	A	230	VAL	0	0.011	0.008	63.024	0.000	0.000	0.000	0.000	0.000	0.000
174	A	231	GLY	0	-0.043	-0.022	60.260	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	232	ILE	0	-0.017	-0.008	60.488	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	233	GLY	0	0.012	0.020	63.262	0.002	0.002	0.000	0.000	0.000	0.000
177	A	234	ALA	0	-0.010	-0.018	64.759	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	235	PHE	0	-0.002	-0.017	63.301	0.002	0.002	0.000	0.000	0.000	0.000
179	A	236	THR	0	0.002	0.004	68.833	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	237	ASP	-1	-0.943	-0.961	71.095	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	238	GLY	0	0.019	0.000	72.993	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	239	ALA	0	-0.006	-0.016	76.634	0.000	0.000	0.000	0.000	0.000	0.000
183	A	240	GLN	0	0.009	0.019	73.241	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	241	ILE	0	0.007	0.006	70.458	0.001	0.001	0.000	0.000	0.000	0.000
185	A	242	SER	0	-0.021	0.016	66.854	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	243	TYR	0	-0.025	-0.043	65.570	0.002	0.002	0.000	0.000	0.000	0.000
187	A	244	VAL	0	-0.024	0.000	59.492	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	245	SER	0	0.003	0.007	59.335	0.002	0.002	0.000	0.000	0.000	0.000
189	A	246	LYS	1	0.936	0.977	54.953	0.007	0.007	0.000	0.000	0.000	0.000
190	A	247	ALA	0	0.074	0.037	52.542	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	248	SER	0	-0.031	-0.027	54.115	0.003	0.003	0.000	0.000	0.000	0.000
192	A	249	ALA	0	-0.011	-0.022	51.990	0.000	0.000	0.000	0.000	0.000	0.000
193	A	250	ASP	-1	-0.853	-0.902	49.541	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	251	GLY	0	-0.008	-0.005	49.348	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	252	THR	0	-0.080	-0.046	50.410	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	253	THR	0	0.003	-0.001	52.477	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	254	SER	0	0.017	-0.006	55.855	0.002	0.002	0.000	0.000	0.000	0.000
198	A	255	ALA	0	-0.051	-0.042	57.404	0.000	0.000	0.000	0.000	0.000	0.000
199	A	256	VAL	0	-0.031	0.003	58.932	0.001	0.001	0.000	0.000	0.000	0.000
200	A	257	SER	0	0.003	-0.007	61.987	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	258	GLY	0	-0.006	0.008	63.986	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	259	VAL	0	-0.014	-0.002	67.552	0.001	0.001	0.000	0.000	0.000	0.000
203	A	260	ALA	0	0.001	0.003	70.322	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	261	ILE	0	0.010	0.011	73.879	0.001	0.001	0.000	0.000	0.000	0.000
205	A	262	THR	0	0.005	-0.006	77.004	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	263	ASP	-1	-0.760	-0.857	80.409	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	264	THR	0	-0.047	-0.047	82.358	0.000	0.000	0.000	0.000	0.000	0.000
208	A	265	GLY	0	-0.027	-0.015	84.874	0.000	0.000	0.000	0.000	0.000	0.000
209	A	266	SER	0	-0.078	-0.034	87.028	0.000	0.000	0.000	0.000	0.000	0.000
210	A	267	THR	0	-0.046	-0.040	85.182	0.000	0.000	0.000	0.000	0.000	0.000
211	A	268	GLY	0	0.034	0.010	86.836	0.000	0.000	0.000	0.000	0.000	0.000
212	A	269	ALA	0	-0.004	0.023	81.917	0.000	0.000	0.000	0.000	0.000	0.000
213	A	270	GLY	0	0.016	0.013	82.190	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	271	THR	0	-0.041	-0.042	78.954	0.000	0.000	0.000	0.000	0.000	0.000
215	A	272	ALA	0	0.010	0.017	77.578	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	273	ALA	0	0.041	0.026	74.555	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	274	GLY	0	0.005	0.022	72.822	0.000	0.000	0.000	0.000	0.000	0.000
218	A	275	THR	0	-0.013	-0.018	67.952	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	276	THR	0	0.016	0.007	69.158	0.001	0.001	0.000	0.000	0.000	0.000
220	A	277	THR	0	-0.030	-0.016	64.519	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	278	PHE	0	0.014	0.022	61.457	0.001	0.001	0.000	0.000	0.000	0.000
222	A	279	THR	0	-0.024	-0.016	60.168	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	280	GLU	-1	-0.871	-0.939	51.920	-0.032	-0.032	0.000	0.000	0.000	0.000
224	A	281	ALA	0	-0.070	-0.027	55.796	0.000	0.000	0.000	0.000	0.000	0.000
225	A	282	ASN	0	0.015	-0.021	48.517	0.001	0.001	0.000	0.000	0.000	0.000
226	A	283	ASP	-1	-0.867	-0.887	51.924	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	284	THR	0	0.095	0.032	47.535	0.001	0.001	0.000	0.000	0.000	0.000
228	A	285	VAL	0	0.033	-0.005	46.479	0.002	0.002	0.000	0.000	0.000	0.000
229	A	286	ALA	0	-0.015	-0.010	48.223	0.003	0.003	0.000	0.000	0.000	0.000
230	A	287	LYS	1	0.796	0.899	49.970	0.019	0.019	0.000	0.000	0.000	0.000
231	A	288	ILE	0	-0.029	0.009	51.024	0.000	0.000	0.000	0.000	0.000	0.000
232	A	289	ASP	-1	-0.807	-0.869	54.262	0.005	0.005	0.000	0.000	0.000	0.000
233	A	290	ILE	0	-0.037	-0.019	56.599	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	291	SER	0	-0.054	-0.051	59.470	0.001	0.001	0.000	0.000	0.000	0.000
235	A	292	THR	0	0.021	0.014	62.603	0.000	0.000	0.000	0.000	0.000	0.000
236	A	293	ALA	0	0.065	0.020	62.722	0.000	0.000	0.000	0.000	0.000	0.000
237	A	294	LYS	1	0.944	0.969	62.592	0.008	0.008	0.000	0.000	0.000	0.000
238	A	295	GLY	0	0.011	0.018	59.812	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	296	ALA	0	0.004	-0.002	58.292	0.000	0.000	0.000	0.000	0.000	0.000
240	A	297	GLN	0	0.031	-0.001	57.919	0.001	0.001	0.000	0.000	0.000	0.000
241	A	298	SER	0	-0.036	-0.030	57.233	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	299	ALA	0	0.010	0.015	54.317	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	300	VAL	0	-0.005	-0.006	52.994	0.001	0.001	0.000	0.000	0.000	0.000
244	A	301	LEU	0	-0.005	0.000	52.499	0.000	0.000	0.000	0.000	0.000	0.000
245	A	302	VAL	0	-0.021	-0.003	49.700	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	303	ILE	0	0.002	-0.009	48.283	0.000	0.000	0.000	0.000	0.000	0.000
247	A	304	ASP	-1	-0.804	-0.872	47.499	0.012	0.012	0.000	0.000	0.000	0.000
248	A	305	GLU	-1	-0.860	-0.905	46.633	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	306	ALA	0	0.016	0.015	44.403	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	307	ILE	0	-0.015	-0.024	42.852	0.002	0.002	0.000	0.000	0.000	0.000
251	A	308	LYS	1	0.809	0.892	41.937	0.008	0.008	0.000	0.000	0.000	0.000
252	A	309	GLN	0	-0.018	-0.011	40.271	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	310	ILE	0	0.003	-0.004	37.727	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	311	ASP	-1	-0.880	-0.948	36.964	0.033	0.033	0.000	0.000	0.000	0.000
255	A	312	ALA	0	-0.013	0.006	36.438	0.003	0.003	0.000	0.000	0.000	0.000
256	A	313	GLN	0	0.030	0.020	30.939	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	314	ARG	1	0.814	0.869	32.287	-0.050	-0.050	0.000	0.000	0.000	0.000
258	A	315	ALA	0	-0.019	0.001	32.033	0.009	0.009	0.000	0.000	0.000	0.000
259	A	316	ASP	-1	-0.903	-0.948	29.823	-0.031	-0.031	0.000	0.000	0.000	0.000
260	A	317	LEU	0	-0.063	-0.031	27.572	0.001	0.001	0.000	0.000	0.000	0.000
261	A	318	GLY	0	0.036	0.018	27.168	0.016	0.016	0.000	0.000	0.000	0.000
262	A	319	ALA	0	0.002	0.001	27.115	0.015	0.015	0.000	0.000	0.000	0.000
263	A	320	VAL	0	-0.061	-0.039	22.425	0.002	0.002	0.000	0.000	0.000	0.000
264	A	321	GLN	0	0.018	0.005	22.433	0.028	0.028	0.000	0.000	0.000	0.000
265	A	322	ASN	0	0.018	0.011	22.297	0.037	0.037	0.000	0.000	0.000	0.000
266	A	323	ARG	1	0.940	0.989	20.335	0.067	0.067	0.000	0.000	0.000	0.000
267	A	324	PHE	0	0.027	0.023	17.263	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	325	ASP	-1	-0.855	-0.923	17.472	0.307	0.307	0.000	0.000	0.000	0.000
269	A	326	ASN	0	-0.115	-0.074	18.057	0.069	0.069	0.000	0.000	0.000	0.000
270	A	327	THR	0	-0.014	-0.019	13.104	0.015	0.015	0.000	0.000	0.000	0.000
271	A	328	ILE	0	0.015	0.009	13.384	0.104	0.104	0.000	0.000	0.000	0.000
272	A	329	ASN	0	0.009	0.009	13.661	0.221	0.221	0.000	0.000	0.000	0.000
273	A	330	ASN	0	-0.004	-0.012	13.006	0.132	0.132	0.000	0.000	0.000	0.000
274	A	331	LEU	0	-0.023	-0.011	8.220	0.104	0.104	0.000	0.000	0.000	0.000
275	A	332	LYS	1	0.845	0.925	9.308	-0.311	-0.311	0.000	0.000	0.000	0.000
276	A	333	ASN	0	-0.076	-0.044	11.424	0.202	0.202	0.000	0.000	0.000	0.000
277	A	334	ILE	0	-0.031	0.016	6.349	0.046	0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:58:ASN)