FMO DATABASE

FMODB ID: VQV91

Calculation Name: 4NP6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NP6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KTB7

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2286147.031678
FMO2-HF: Nuclear repulsion	2204002.154999
FMO2-HF: Total energy	-82144.876679
FMO2-MP2: Total energy	-82385.0799

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:-1:ASN)

Summations of interaction energy for fragment #1(A:-1: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.
-4.896	-1.503	0.219	-1.818	-1.794	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.004

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	1	MET	0	-0.046	-0.023	3.374	-2.461	0.932	0.219	-1.818	-1.794	0.001
4	A	2	ARG	1	0.860	0.923	5.632	-2.511	-2.511	0.000	0.000	0.000	0.000
5	A	3	ILE	0	0.008	-0.007	8.864	-0.074	-0.074	0.000	0.000	0.000	0.000
6	A	4	ILE	0	-0.003	0.021	11.803	0.117	0.117	0.000	0.000	0.000	0.000
7	A	5	LEU	0	-0.025	-0.011	15.357	-0.060	-0.060	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.026	0.004	17.924	0.059	0.059	0.000	0.000	0.000	0.000
9	A	7	GLY	0	0.063	0.004	21.144	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	8	ALA	0	0.016	0.021	24.151	0.016	0.016	0.000	0.000	0.000	0.000
11	A	9	PRO	0	-0.043	-0.026	27.929	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	10	GLY	0	0.027	-0.009	29.380	0.016	0.016	0.000	0.000	0.000	0.000
13	A	11	ALA	0	-0.022	0.006	26.938	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	12	GLY	0	0.039	0.004	27.339	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.840	0.931	21.513	0.304	0.304	0.000	0.000	0.000	0.000
16	A	14	GLY	0	0.017	0.013	21.801	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	15	THR	0	0.039	0.008	21.989	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	16	GLN	0	0.019	-0.010	18.609	-0.104	-0.104	0.000	0.000	0.000	0.000
19	A	17	ALA	0	-0.007	0.008	17.593	-0.091	-0.091	0.000	0.000	0.000	0.000
20	A	18	GLN	0	-0.054	-0.025	17.389	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	19	PHE	0	0.034	0.019	15.444	-0.090	-0.090	0.000	0.000	0.000	0.000
22	A	20	ILE	0	-0.004	-0.008	12.142	-0.125	-0.125	0.000	0.000	0.000	0.000
23	A	21	MET	0	-0.018	-0.001	12.979	-0.176	-0.176	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.912	-0.946	14.040	-0.805	-0.805	0.000	0.000	0.000	0.000
25	A	23	LYS	1	0.873	0.950	10.654	1.942	1.942	0.000	0.000	0.000	0.000
26	A	24	PHE	0	-0.022	-0.030	7.549	-0.224	-0.224	0.000	0.000	0.000	0.000
27	A	25	GLY	0	0.009	0.024	9.044	-0.403	-0.403	0.000	0.000	0.000	0.000
28	A	26	ILE	0	-0.030	-0.008	8.940	-0.107	-0.107	0.000	0.000	0.000	0.000
29	A	27	PRO	0	0.017	0.016	11.916	0.096	0.096	0.000	0.000	0.000	0.000
30	A	28	GLN	0	0.009	-0.006	15.359	0.000	0.000	0.000	0.000	0.000	0.000
31	A	29	ILE	0	-0.022	-0.011	15.845	0.060	0.060	0.000	0.000	0.000	0.000
32	A	30	SER	0	0.025	0.005	19.453	0.027	0.027	0.000	0.000	0.000	0.000
33	A	31	THR	0	0.034	0.005	21.777	0.027	0.027	0.000	0.000	0.000	0.000
34	A	32	GLY	0	0.003	0.012	24.048	0.023	0.023	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.821	-0.907	25.548	-0.168	-0.168	0.000	0.000	0.000	0.000
36	A	34	MET	0	-0.019	0.018	22.231	0.008	0.008	0.000	0.000	0.000	0.000
37	A	35	LEU	0	0.024	0.021	24.830	0.018	0.018	0.000	0.000	0.000	0.000
38	A	36	ARG	1	0.834	0.884	27.955	0.155	0.155	0.000	0.000	0.000	0.000
39	A	37	ALA	0	-0.011	-0.002	26.378	0.008	0.008	0.000	0.000	0.000	0.000
40	A	38	ALA	0	0.049	0.028	26.656	0.009	0.009	0.000	0.000	0.000	0.000
41	A	39	ILE	0	-0.008	-0.009	28.462	0.011	0.011	0.000	0.000	0.000	0.000
42	A	40	LYS	1	0.886	0.938	31.894	0.092	0.092	0.000	0.000	0.000	0.000
43	A	41	ALA	0	-0.012	0.007	29.141	0.001	0.001	0.000	0.000	0.000	0.000
44	A	42	GLY	0	0.000	0.019	31.087	0.009	0.009	0.000	0.000	0.000	0.000
45	A	43	THR	0	0.016	0.010	26.702	0.009	0.009	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.845	-0.915	29.365	0.063	0.063	0.000	0.000	0.000	0.000
47	A	45	LEU	0	0.035	0.016	25.265	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	46	GLY	0	0.024	0.021	29.365	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	47	LYS	1	0.839	0.905	30.982	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	48	GLN	0	-0.042	-0.030	31.721	0.000	0.000	0.000	0.000	0.000	0.000
51	A	49	ALA	0	0.041	0.018	30.925	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.765	0.859	33.067	0.011	0.011	0.000	0.000	0.000	0.000
53	A	51	ALA	0	0.023	0.009	35.954	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	52	VAL	0	-0.001	0.006	35.247	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	53	ILE	0	-0.006	-0.009	33.687	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	54	ASP	-1	-0.829	-0.886	38.009	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	55	ALA	0	-0.059	-0.020	40.868	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	56	GLY	0	-0.008	0.004	41.508	0.002	0.002	0.000	0.000	0.000	0.000
59	A	57	GLN	0	-0.098	-0.052	38.884	0.005	0.005	0.000	0.000	0.000	0.000
60	A	58	LEU	0	-0.003	-0.008	34.829	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	59	VAL	0	-0.014	-0.009	30.288	0.007	0.007	0.000	0.000	0.000	0.000
62	A	60	SER	0	-0.014	-0.023	30.774	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.776	-0.903	26.143	0.038	0.038	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.852	-0.899	25.580	0.113	0.113	0.000	0.000	0.000	0.000
65	A	63	ILE	0	0.035	0.022	25.623	0.012	0.012	0.000	0.000	0.000	0.000
66	A	64	ILE	0	-0.037	-0.013	23.793	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	65	LEU	0	0.014	-0.007	20.513	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	66	GLY	0	-0.001	0.005	20.952	0.032	0.032	0.000	0.000	0.000	0.000
69	A	67	LEU	0	-0.001	-0.008	22.173	0.006	0.006	0.000	0.000	0.000	0.000
70	A	68	ILE	0	0.004	-0.001	17.293	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	69	LYS	1	0.948	0.968	17.544	-0.333	-0.333	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.906	-0.958	17.949	0.082	0.082	0.000	0.000	0.000	0.000
73	A	71	ARG	1	0.743	0.822	16.709	0.244	0.244	0.000	0.000	0.000	0.000
74	A	72	ILE	0	-0.004	-0.030	13.190	-0.073	-0.073	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.002	0.016	13.801	0.061	0.061	0.000	0.000	0.000	0.000
76	A	74	GLN	0	-0.064	-0.019	16.063	0.017	0.017	0.000	0.000	0.000	0.000
77	A	75	ALA	0	0.049	0.010	13.277	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	76	ASP	-1	-0.783	-0.861	11.971	-0.459	-0.459	0.000	0.000	0.000	0.000
79	A	77	CYS	0	-0.067	-0.014	11.755	-0.205	-0.205	0.000	0.000	0.000	0.000
80	A	78	GLU	-1	-0.939	-0.951	6.523	-1.071	-1.071	0.000	0.000	0.000	0.000
81	A	79	LYS	1	0.870	0.929	5.382	3.006	3.006	0.000	0.000	0.000	0.000
82	A	80	GLY	0	-0.010	0.012	6.568	-0.465	-0.465	0.000	0.000	0.000	0.000
83	A	81	PHE	0	0.024	-0.015	8.749	0.016	0.016	0.000	0.000	0.000	0.000
84	A	82	LEU	0	0.013	0.012	11.727	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	83	LEU	0	-0.004	-0.001	14.386	0.067	0.067	0.000	0.000	0.000	0.000
86	A	84	ASP	-1	-0.817	-0.898	17.020	-0.339	-0.339	0.000	0.000	0.000	0.000
87	A	85	GLY	0	-0.028	-0.011	20.081	0.044	0.044	0.000	0.000	0.000	0.000
88	A	86	PHE	0	-0.017	-0.010	19.722	0.036	0.036	0.000	0.000	0.000	0.000
89	A	87	PRO	0	0.052	0.024	18.669	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.871	0.913	21.660	0.064	0.064	0.000	0.000	0.000	0.000
91	A	89	THR	0	-0.005	0.007	24.937	0.004	0.004	0.000	0.000	0.000	0.000
92	A	90	ILE	0	0.057	0.022	24.333	0.001	0.001	0.000	0.000	0.000	0.000
93	A	91	PRO	0	0.052	0.015	23.919	0.016	0.016	0.000	0.000	0.000	0.000
94	A	92	GLN	0	-0.028	-0.016	22.924	0.004	0.004	0.000	0.000	0.000	0.000
95	A	93	ALA	0	-0.001	0.000	19.881	0.018	0.018	0.000	0.000	0.000	0.000
96	A	94	ASP	-1	-0.825	-0.891	19.245	0.183	0.183	0.000	0.000	0.000	0.000
97	A	95	GLY	0	0.049	0.019	20.642	0.049	0.049	0.000	0.000	0.000	0.000
98	A	96	LEU	0	-0.052	-0.036	16.862	0.026	0.026	0.000	0.000	0.000	0.000
99	A	97	LYS	1	0.840	0.924	16.288	-0.151	-0.151	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.958	-0.981	17.078	0.361	0.361	0.000	0.000	0.000	0.000
101	A	99	MET	0	-0.101	-0.032	17.817	0.002	0.002	0.000	0.000	0.000	0.000
102	A	100	GLY	0	0.003	0.002	14.510	0.042	0.042	0.000	0.000	0.000	0.000
103	A	101	ILE	0	-0.052	-0.014	12.572	0.207	0.207	0.000	0.000	0.000	0.000
104	A	102	ASN	0	-0.028	-0.022	11.225	-0.261	-0.261	0.000	0.000	0.000	0.000
105	A	103	VAL	0	-0.011	-0.013	10.419	0.108	0.108	0.000	0.000	0.000	0.000
106	A	104	ASP	-1	-0.760	-0.840	5.608	0.300	0.300	0.000	0.000	0.000	0.000
107	A	105	TYR	0	-0.006	-0.022	6.657	-0.262	-0.262	0.000	0.000	0.000	0.000
108	A	106	VAL	0	-0.031	-0.013	10.755	0.101	0.101	0.000	0.000	0.000	0.000
109	A	107	ILE	0	0.018	0.010	13.157	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.788	-0.857	16.520	-0.231	-0.231	0.000	0.000	0.000	0.000
111	A	109	PHE	0	-0.032	-0.013	20.340	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	110	ASP	-1	-0.844	-0.925	22.324	-0.225	-0.225	0.000	0.000	0.000	0.000
113	A	111	VAL	0	-0.039	-0.020	25.740	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	112	ALA	0	0.052	0.032	29.210	0.012	0.012	0.000	0.000	0.000	0.000
115	A	113	ASP	-1	-0.774	-0.887	32.269	-0.167	-0.167	0.000	0.000	0.000	0.000
116	A	114	ASP	-1	-0.837	-0.905	34.504	-0.147	-0.147	0.000	0.000	0.000	0.000
117	A	115	VAL	0	0.021	0.013	33.107	0.001	0.001	0.000	0.000	0.000	0.000
118	A	116	ILE	0	-0.047	-0.018	30.210	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	117	VAL	0	0.005	-0.004	34.318	0.003	0.003	0.000	0.000	0.000	0.000
120	A	118	GLU	-1	-0.908	-0.952	37.339	-0.183	-0.183	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.888	0.964	29.605	0.271	0.271	0.000	0.000	0.000	0.000
122	A	120	MET	0	-0.067	-0.021	33.244	0.000	0.000	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.081	0.044	37.653	0.005	0.005	0.000	0.000	0.000	0.000
124	A	122	GLY	0	0.016	0.022	39.897	0.008	0.008	0.000	0.000	0.000	0.000
125	A	123	ARG	1	0.832	0.904	33.430	0.183	0.183	0.000	0.000	0.000	0.000
126	A	124	ARG	1	0.829	0.905	40.637	0.143	0.143	0.000	0.000	0.000	0.000
127	A	125	ALA	0	0.015	0.004	42.487	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	126	HIS	1	0.846	0.912	44.366	0.105	0.105	0.000	0.000	0.000	0.000
129	A	127	LEU	0	0.017	0.000	45.716	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	128	PRO	0	0.006	0.003	47.210	0.000	0.000	0.000	0.000	0.000	0.000
131	A	129	SER	0	0.003	0.008	45.604	0.003	0.003	0.000	0.000	0.000	0.000
132	A	130	GLY	0	-0.008	0.011	42.609	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	131	ARG	1	0.801	0.875	41.462	0.109	0.109	0.000	0.000	0.000	0.000
134	A	132	THR	0	-0.015	-0.005	38.548	0.005	0.005	0.000	0.000	0.000	0.000
135	A	133	TYR	0	-0.016	-0.035	40.196	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	134	HIS	0	-0.031	-0.027	37.580	0.001	0.001	0.000	0.000	0.000	0.000
137	A	135	VAL	0	0.001	-0.007	40.100	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	136	VAL	0	-0.006	0.013	37.785	0.002	0.002	0.000	0.000	0.000	0.000
139	A	137	TYR	0	-0.005	-0.017	34.704	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	138	ASN	0	-0.057	-0.039	36.457	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	139	PRO	0	0.061	0.069	38.885	0.007	0.007	0.000	0.000	0.000	0.000
142	A	140	PRO	0	0.007	0.015	42.632	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	141	LYS	1	0.753	0.827	43.157	0.151	0.151	0.000	0.000	0.000	0.000
144	A	142	VAL	0	0.003	0.003	47.508	0.003	0.003	0.000	0.000	0.000	0.000
145	A	143	GLU	-1	-0.915	-0.955	48.144	-0.124	-0.124	0.000	0.000	0.000	0.000
146	A	144	GLY	0	-0.001	-0.004	48.932	0.005	0.005	0.000	0.000	0.000	0.000
147	A	145	LYS	1	0.815	0.900	50.037	0.093	0.093	0.000	0.000	0.000	0.000
148	A	146	ASP	-1	-0.696	-0.794	46.711	-0.122	-0.122	0.000	0.000	0.000	0.000
149	A	147	ASP	-1	-0.746	-0.853	45.081	-0.133	-0.133	0.000	0.000	0.000	0.000
150	A	148	VAL	0	-0.084	-0.037	45.478	0.000	0.000	0.000	0.000	0.000	0.000
151	A	149	THR	0	-0.051	-0.052	48.775	0.005	0.005	0.000	0.000	0.000	0.000
152	A	150	GLY	0	-0.003	0.013	51.525	0.004	0.004	0.000	0.000	0.000	0.000
153	A	151	GLU	-1	-0.832	-0.912	51.947	-0.084	-0.084	0.000	0.000	0.000	0.000
154	A	152	ASP	-1	-0.832	-0.907	51.713	-0.092	-0.092	0.000	0.000	0.000	0.000
155	A	153	LEU	0	-0.068	-0.023	45.873	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	154	VAL	0	-0.013	-0.004	46.355	0.002	0.002	0.000	0.000	0.000	0.000
157	A	155	ILE	0	0.018	-0.001	44.212	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	156	ARG	1	0.903	0.938	40.626	0.127	0.127	0.000	0.000	0.000	0.000
159	A	157	GLU	-1	-0.739	-0.860	43.795	-0.094	-0.094	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.900	-0.920	39.340	-0.110	-0.110	0.000	0.000	0.000	0.000
161	A	159	ASP	-1	-0.808	-0.905	38.192	-0.157	-0.157	0.000	0.000	0.000	0.000
162	A	160	LYS	1	0.824	0.903	40.293	0.092	0.092	0.000	0.000	0.000	0.000
163	A	161	GLU	-1	-0.800	-0.889	41.280	-0.119	-0.119	0.000	0.000	0.000	0.000
164	A	162	GLU	-1	-0.928	-0.948	41.296	-0.084	-0.084	0.000	0.000	0.000	0.000
165	A	163	THR	0	-0.004	-0.024	39.979	0.002	0.002	0.000	0.000	0.000	0.000
166	A	164	VAL	0	-0.044	-0.015	36.166	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	165	ARG	1	0.843	0.871	36.744	0.125	0.125	0.000	0.000	0.000	0.000
168	A	166	ALA	0	-0.015	0.009	37.655	0.001	0.001	0.000	0.000	0.000	0.000
169	A	167	ARG	1	0.844	0.907	33.667	0.137	0.137	0.000	0.000	0.000	0.000
170	A	168	LEU	0	-0.006	-0.001	31.981	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	169	ASN	0	0.048	0.030	32.979	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	170	VAL	0	-0.024	0.003	33.140	0.005	0.005	0.000	0.000	0.000	0.000
173	A	171	TYR	0	0.025	0.013	25.457	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	172	HIS	0	-0.007	-0.024	29.318	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	173	THR	0	-0.054	-0.034	30.200	0.006	0.006	0.000	0.000	0.000	0.000
176	A	174	GLN	0	-0.044	-0.024	27.879	0.001	0.001	0.000	0.000	0.000	0.000
177	A	175	THR	0	-0.015	-0.021	24.239	0.005	0.005	0.000	0.000	0.000	0.000
178	A	176	ALA	0	0.036	0.027	25.536	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	177	PRO	0	-0.005	-0.016	26.508	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	178	LEU	0	0.003	0.004	21.745	0.015	0.015	0.000	0.000	0.000	0.000
181	A	179	ILE	0	-0.014	0.008	21.676	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	180	GLU	-1	-0.844	-0.914	22.327	-0.071	-0.071	0.000	0.000	0.000	0.000
183	A	181	TYR	0	-0.080	-0.064	18.984	0.008	0.008	0.000	0.000	0.000	0.000
184	A	182	TYR	0	0.048	-0.002	16.067	0.002	0.002	0.000	0.000	0.000	0.000
185	A	183	GLY	0	0.031	0.028	17.915	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	184	LYS	1	0.830	0.909	20.038	0.032	0.032	0.000	0.000	0.000	0.000
187	A	185	GLU	-1	-0.835	-0.898	16.408	0.180	0.180	0.000	0.000	0.000	0.000
188	A	186	ALA	0	-0.015	-0.008	15.377	0.020	0.020	0.000	0.000	0.000	0.000
189	A	187	ALA	0	-0.037	-0.010	16.396	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	188	ALA	0	-0.071	-0.031	18.473	0.012	0.012	0.000	0.000	0.000	0.000
191	A	189	GLY	0	-0.005	-0.006	14.612	0.062	0.062	0.000	0.000	0.000	0.000
192	A	190	LYS	1	0.806	0.891	12.695	-0.174	-0.174	0.000	0.000	0.000	0.000
193	A	191	THR	0	-0.023	-0.026	10.938	0.037	0.037	0.000	0.000	0.000	0.000
194	A	192	GLN	0	0.000	0.003	8.843	0.077	0.077	0.000	0.000	0.000	0.000
195	A	193	TYR	0	-0.019	-0.039	12.525	-0.069	-0.069	0.000	0.000	0.000	0.000
196	A	194	LEU	0	-0.032	-0.011	12.952	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	195	LYS	1	0.796	0.876	16.948	0.296	0.296	0.000	0.000	0.000	0.000
198	A	196	PHE	0	-0.020	-0.017	15.944	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	197	ASP	-1	-0.773	-0.860	21.747	-0.314	-0.314	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.018	-0.005	24.628	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	199	THR	0	-0.159	-0.123	25.971	0.027	0.027	0.000	0.000	0.000	0.000
202	A	200	LYS	1	0.865	0.937	23.486	0.474	0.474	0.000	0.000	0.000	0.000
203	A	201	GLN	0	0.038	0.048	26.891	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	202	VAL	0	0.062	0.015	23.173	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	203	SER	0	-0.013	-0.018	22.455	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	204	GLU	-1	-0.837	-0.908	21.607	-0.464	-0.464	0.000	0.000	0.000	0.000
207	A	205	VAL	0	0.001	0.009	20.211	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	206	SER	0	0.006	-0.008	18.118	-0.062	-0.062	0.000	0.000	0.000	0.000
209	A	207	ALA	0	-0.026	-0.003	16.757	-0.124	-0.124	0.000	0.000	0.000	0.000
210	A	208	ASP	-1	-0.858	-0.936	16.719	-0.695	-0.695	0.000	0.000	0.000	0.000
211	A	209	ILE	0	-0.012	0.000	14.040	-0.063	-0.063	0.000	0.000	0.000	0.000
212	A	210	ALA	0	-0.024	-0.022	12.492	-0.181	-0.181	0.000	0.000	0.000	0.000
213	A	211	LYS	1	0.833	0.917	12.038	0.521	0.521	0.000	0.000	0.000	0.000
214	A	212	ALA	0	0.009	0.014	12.727	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	213	LEU	0	-0.049	0.001	8.964	-0.103	-0.103	0.000	0.000	0.000	0.000
216	A	214	ALA	0	-0.021	-0.010	5.937	-0.397	-0.397	0.000	0.000	0.000	0.000

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