FMO DATABASE

FMODB ID: 39R9L

Calculation Name: 4NS4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NS4

Chain ID: A

ChEMBL ID:

UniProt ID: Q1QEU6

Base Structure: X-ray

Registration Date: 2023-09-19

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3827664.955101
FMO2-HF: Nuclear repulsion	3723152.011575
FMO2-HF: Total energy	-104512.943526
FMO2-MP2: Total energy	-104821.60888

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:3:ASN)

Summations of interaction energy for fragment #1(A:3: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.
-9.974	-7.815	-0.01	-0.928	-1.221	0.003

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.011

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	5	THR	0	0.016	0.003	3.909	0.590	2.164	-0.016	-0.756	-0.803	0.002
4	A	6	GLN	0	0.136	0.076	6.891	0.160	0.160	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.934	0.972	3.958	-4.433	-4.033	0.007	-0.162	-0.245	0.001
6	A	8	ILE	0	-0.014	-0.018	4.460	-0.575	-0.390	-0.001	-0.010	-0.173	0.000
7	A	9	ILE	0	0.024	0.019	7.055	-0.573	-0.573	0.000	0.000	0.000	0.000
8	A	10	GLN	0	0.006	-0.001	9.932	-0.357	-0.357	0.000	0.000	0.000	0.000
9	A	11	TYR	0	-0.041	-0.018	8.468	-0.299	-0.299	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.788	-0.895	10.436	1.460	1.460	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.862	0.907	12.861	-1.431	-1.431	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.011	0.002	13.292	-0.091	-0.091	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.937	0.988	13.270	-1.338	-1.338	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.112	-0.076	15.786	-0.061	-0.061	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.876	-0.918	18.506	0.626	0.626	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.048	-0.026	18.634	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.046	-0.020	18.433	0.085	0.085	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.063	-0.046	18.600	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	21	GLN	0	0.017	0.026	20.582	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.036	-0.028	23.825	0.010	0.010	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.037	0.020	26.175	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.058	-0.031	29.845	0.006	0.006	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.001	-0.008	32.354	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.038	0.008	35.005	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.051	-0.021	35.729	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.006	0.012	35.192	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.938	-0.970	32.234	0.238	0.238	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.908	0.944	27.730	-0.257	-0.257	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.014	0.012	27.965	0.009	0.009	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.005	-0.003	21.606	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	33	TYR	0	0.000	-0.003	24.195	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.011	0.013	20.814	0.022	0.022	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.818	-0.912	22.631	0.370	0.370	0.000	0.000	0.000	0.000
34	A	36	ASN	0	0.062	0.015	22.876	0.026	0.026	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.003	0.022	24.401	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	38	ASN	0	0.001	0.016	27.063	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.023	-0.036	29.211	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.027	-0.003	32.293	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.006	0.027	33.017	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.903	-0.972	34.011	0.239	0.239	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.002	0.006	32.876	0.022	0.022	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.036	-0.027	29.831	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.017	-0.002	30.168	0.027	0.027	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.023	-0.010	26.308	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.024	0.000	27.737	0.025	0.025	0.000	0.000	0.000	0.000
46	A	48	HIS	0	-0.056	-0.007	25.189	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.111	0.034	26.838	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.034	-0.027	27.123	0.025	0.025	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.016	0.003	25.732	0.009	0.009	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.038	-0.009	22.753	0.048	0.048	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.002	-0.008	18.615	0.008	0.008	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.886	0.904	19.108	-0.782	-0.782	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.786	-0.857	16.681	1.211	1.211	0.000	0.000	0.000	0.000
54	A	56	ASN	0	-0.104	-0.060	18.854	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	57	PHE	0	0.063	0.018	21.350	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.004	-0.001	15.852	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.829	0.904	13.481	-1.466	-1.466	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.019	0.021	19.301	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.024	0.024	21.236	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.812	0.898	15.165	-1.213	-1.213	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.040	-0.001	21.886	-0.071	-0.071	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.000	-0.006	25.205	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.859	-0.932	25.407	0.441	0.441	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.015	0.000	26.959	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	67	TYR	0	-0.020	-0.011	29.519	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.004	0.012	29.129	0.045	0.045	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.027	-0.016	24.813	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.016	0.010	26.963	0.016	0.016	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.015	-0.016	23.156	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	72	PRO	0	0.013	0.000	24.365	0.040	0.040	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.747	-0.839	21.949	0.709	0.709	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.008	0.014	25.003	-0.043	-0.043	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.076	0.035	27.649	0.014	0.014	0.000	0.000	0.000	0.000
74	A	76	GLY	0	-0.024	-0.007	29.057	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	77	PHE	0	-0.032	-0.031	25.288	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.050	0.025	21.400	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.836	-0.905	19.048	0.764	0.764	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.040	-0.024	22.036	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.016	0.013	25.744	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.825	0.888	23.612	-0.443	-0.443	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.067	0.042	29.675	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	84	MET	0	0.014	0.007	33.308	0.007	0.007	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.022	-0.004	34.817	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.008	0.011	35.492	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.804	-0.885	37.582	0.205	0.205	0.000	0.000	0.000	0.000
86	A	88	TYR	0	-0.042	-0.076	31.939	0.018	0.018	0.000	0.000	0.000	0.000
87	A	89	HIS	1	0.880	0.948	35.869	-0.186	-0.186	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.006	-0.049	36.940	0.002	0.002	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.838	-0.921	38.022	0.198	0.198	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.019	-0.001	38.410	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	GLN	0	-0.025	-0.025	31.722	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.021	0.011	35.246	0.010	0.010	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.028	-0.010	37.218	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.868	0.927	34.222	-0.250	-0.250	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.003	0.011	30.751	0.008	0.008	0.000	0.000	0.000	0.000
96	A	98	HIS	1	0.864	0.942	34.401	-0.209	-0.209	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.903	-0.962	36.369	0.212	0.212	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.019	0.006	29.495	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.034	-0.001	32.619	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.023	-0.022	35.202	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.011	0.005	35.055	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.799	0.903	28.950	-0.352	-0.352	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.010	0.007	34.723	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.039	-0.031	32.391	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.024	-0.005	36.795	0.005	0.005	0.000	0.000	0.000	0.000
106	A	108	SER	0	-0.015	-0.006	38.943	0.002	0.002	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.001	-0.007	40.460	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.011	0.006	34.026	0.012	0.012	0.000	0.000	0.000	0.000
109	A	111	HIS	0	-0.015	0.024	35.149	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.022	0.015	34.073	0.018	0.018	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.041	0.013	32.203	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	114	GLY	0	-0.007	0.013	30.635	0.018	0.018	0.000	0.000	0.000	0.000
113	A	115	ASN	0	0.027	0.011	27.880	0.016	0.016	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.010	0.017	30.163	0.009	0.009	0.000	0.000	0.000	0.000
115	A	117	MET	0	0.001	-0.006	29.876	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.063	0.045	30.919	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.000	0.017	31.886	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.050	0.026	34.627	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.024	-0.036	32.610	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.015	-0.027	34.005	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.002	0.013	36.473	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.020	-0.001	39.008	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	125	TYR	0	0.015	-0.012	37.082	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.005	-0.008	39.703	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.003	0.003	41.712	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.880	0.945	42.530	-0.199	-0.199	0.000	0.000	0.000	0.000
127	A	129	TYR	0	-0.046	-0.042	40.580	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	130	PRO	0	0.028	0.019	43.713	0.004	0.004	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.913	0.965	45.768	-0.155	-0.155	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.846	-0.924	41.990	0.196	0.196	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.044	-0.006	39.374	0.010	0.010	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.896	0.955	40.411	-0.204	-0.204	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.018	-0.030	38.056	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	LEU	0	0.011	0.008	37.099	0.012	0.012	0.000	0.000	0.000	0.000
135	A	137	TRP	0	-0.018	-0.005	28.963	0.006	0.006	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.009	-0.015	34.445	0.016	0.016	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.006	0.006	29.537	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.703	-0.887	32.055	0.379	0.379	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.051	-0.026	33.752	0.011	0.011	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.034	-0.019	35.076	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.031	0.005	36.722	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	PHE	0	-0.008	0.002	39.846	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	145	TRP	0	0.027	-0.004	37.559	0.009	0.009	0.000	0.000	0.000	0.000
144	A	146	SER	0	0.029	0.031	43.577	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	162	PRO	0	0.016	0.000	33.882	0.005	0.005	0.000	0.000	0.000	0.000
146	A	163	LEU	0	0.007	-0.004	30.921	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	164	LEU	0	0.057	0.039	29.580	0.023	0.023	0.000	0.000	0.000	0.000
148	A	165	VAL	0	-0.061	-0.033	28.654	0.023	0.023	0.000	0.000	0.000	0.000
149	A	166	ASP	-1	-0.889	-0.951	23.421	0.455	0.455	0.000	0.000	0.000	0.000
150	A	167	LYS	1	0.850	0.936	26.498	-0.256	-0.256	0.000	0.000	0.000	0.000
151	A	168	LYS	1	0.832	0.889	21.663	-0.286	-0.286	0.000	0.000	0.000	0.000
152	A	169	GLU	-1	-0.778	-0.888	18.606	0.337	0.337	0.000	0.000	0.000	0.000
153	A	170	ASP	-1	-0.875	-0.934	20.473	0.406	0.406	0.000	0.000	0.000	0.000
154	A	171	PHE	0	0.026	0.009	22.377	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	172	TYR	0	-0.024	-0.019	18.099	0.011	0.011	0.000	0.000	0.000	0.000
156	A	173	ALA	0	0.015	0.006	22.166	0.010	0.010	0.000	0.000	0.000	0.000
157	A	174	MET	0	0.072	0.042	22.549	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	175	TYR	0	-0.033	-0.041	18.157	0.065	0.065	0.000	0.000	0.000	0.000
159	A	176	ASP	-1	-0.903	-0.934	23.476	0.453	0.453	0.000	0.000	0.000	0.000
160	A	177	PHE	0	-0.038	-0.019	25.896	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	178	VAL	0	-0.029	-0.024	25.753	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	179	MET	0	-0.068	-0.020	20.884	0.034	0.034	0.000	0.000	0.000	0.000
163	A	180	SER	0	0.003	0.006	26.317	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	181	LYS	1	0.881	0.943	24.858	-0.420	-0.420	0.000	0.000	0.000	0.000
165	A	182	PRO	0	-0.004	0.006	20.224	0.048	0.048	0.000	0.000	0.000	0.000
166	A	183	PRO	0	0.037	0.027	17.888	0.013	0.013	0.000	0.000	0.000	0.000
167	A	184	TYR	0	0.002	-0.018	9.501	0.012	0.012	0.000	0.000	0.000	0.000
168	A	185	ILE	0	-0.019	-0.013	12.448	0.133	0.133	0.000	0.000	0.000	0.000
169	A	186	PRO	0	0.013	0.012	7.825	-0.131	-0.131	0.000	0.000	0.000	0.000
170	A	187	LYS	1	1.022	0.992	9.926	-0.842	-0.842	0.000	0.000	0.000	0.000
171	A	188	SER	0	0.010	0.003	6.151	-0.482	-0.482	0.000	0.000	0.000	0.000
172	A	189	VAL	0	0.048	0.023	8.735	-0.237	-0.237	0.000	0.000	0.000	0.000
173	A	190	LYS	1	0.949	0.981	10.861	-1.369	-1.369	0.000	0.000	0.000	0.000
174	A	191	ALA	0	-0.014	-0.002	12.168	-0.173	-0.173	0.000	0.000	0.000	0.000
175	A	192	VAL	0	0.017	0.016	11.153	-0.134	-0.134	0.000	0.000	0.000	0.000
176	A	193	PHE	0	0.031	0.001	13.860	-0.099	-0.099	0.000	0.000	0.000	0.000
177	A	194	ALA	0	0.014	0.013	16.675	-0.110	-0.110	0.000	0.000	0.000	0.000
178	A	195	GLN	0	-0.012	-0.021	16.729	-0.121	-0.121	0.000	0.000	0.000	0.000
179	A	196	GLU	-1	-0.928	-0.943	17.237	0.785	0.785	0.000	0.000	0.000	0.000
180	A	197	ARG	1	0.827	0.888	20.147	-0.567	-0.567	0.000	0.000	0.000	0.000
181	A	198	ILE	0	-0.050	-0.007	20.331	-0.062	-0.062	0.000	0.000	0.000	0.000
182	A	199	ALA	0	-0.029	-0.021	21.962	-0.053	-0.053	0.000	0.000	0.000	0.000
183	A	200	ASN	0	0.011	0.008	23.819	-0.064	-0.064	0.000	0.000	0.000	0.000
184	A	201	LYS	1	1.015	1.010	26.346	-0.265	-0.265	0.000	0.000	0.000	0.000
185	A	202	ALA	0	-0.055	-0.026	28.260	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	203	LEU	0	0.036	0.013	29.648	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	204	GLU	-1	-0.760	-0.850	25.916	0.434	0.434	0.000	0.000	0.000	0.000
188	A	205	SER	0	-0.069	-0.036	30.552	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	206	LYS	1	0.872	0.925	33.620	-0.212	-0.212	0.000	0.000	0.000	0.000
190	A	207	ILE	0	0.027	0.023	30.776	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	208	LEU	0	-0.014	-0.008	32.585	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	209	ALA	0	0.001	-0.005	34.778	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	210	GLN	0	0.020	0.013	37.258	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	211	ILE	0	-0.002	-0.022	33.404	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	212	VAL	0	-0.068	-0.025	37.759	0.001	0.001	0.000	0.000	0.000	0.000
196	A	213	GLU	-1	-0.914	-0.950	39.115	0.174	0.174	0.000	0.000	0.000	0.000
197	A	214	ASP	-1	-0.840	-0.878	39.327	0.217	0.217	0.000	0.000	0.000	0.000
198	A	215	ASN	0	-0.087	-0.048	40.918	0.007	0.007	0.000	0.000	0.000	0.000
199	A	216	VAL	0	0.008	-0.019	40.195	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	217	GLU	-1	-0.768	-0.863	43.388	0.179	0.179	0.000	0.000	0.000	0.000
201	A	218	GLN	0	0.025	0.003	46.135	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	219	ARG	1	0.838	0.906	41.880	-0.202	-0.202	0.000	0.000	0.000	0.000
203	A	220	ALA	0	0.050	0.028	44.107	0.000	0.000	0.000	0.000	0.000	0.000
204	A	221	LYS	1	0.946	0.979	45.671	-0.141	-0.141	0.000	0.000	0.000	0.000
205	A	222	VAL	0	0.029	0.033	47.033	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	223	ILE	0	-0.015	-0.010	42.205	0.000	0.000	0.000	0.000	0.000	0.000
207	A	224	THR	0	-0.029	-0.034	46.327	0.002	0.002	0.000	0.000	0.000	0.000
208	A	225	GLU	-1	-0.973	-0.966	49.221	0.138	0.138	0.000	0.000	0.000	0.000
209	A	226	TYR	0	-0.045	-0.039	48.027	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	227	ASN	0	-0.027	-0.018	48.892	0.004	0.004	0.000	0.000	0.000	0.000
211	A	228	ILE	0	-0.020	-0.005	42.419	0.003	0.003	0.000	0.000	0.000	0.000
212	A	229	PRO	0	0.051	0.046	42.156	0.003	0.003	0.000	0.000	0.000	0.000
213	A	230	THR	0	0.001	-0.013	40.198	0.013	0.013	0.000	0.000	0.000	0.000
214	A	231	LEU	0	-0.024	0.014	35.367	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	232	VAL	0	-0.005	-0.024	37.450	0.015	0.015	0.000	0.000	0.000	0.000
216	A	233	VAL	0	-0.012	-0.012	32.621	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	234	TRP	0	0.023	0.004	34.511	0.003	0.003	0.000	0.000	0.000	0.000
218	A	235	GLY	0	0.013	0.015	32.607	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	236	GLU	-1	-0.881	-0.953	33.487	0.238	0.238	0.000	0.000	0.000	0.000
220	A	237	GLU	-1	-0.879	-0.927	32.320	0.261	0.261	0.000	0.000	0.000	0.000
221	A	238	ASP	-1	-0.768	-0.861	32.458	0.356	0.356	0.000	0.000	0.000	0.000
222	A	239	LYS	1	0.929	0.962	29.784	-0.370	-0.370	0.000	0.000	0.000	0.000
223	A	240	VAL	0	-0.099	-0.046	30.286	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	241	ILE	0	-0.045	-0.020	33.625	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	242	LYS	1	0.970	1.005	36.402	-0.182	-0.182	0.000	0.000	0.000	0.000
226	A	243	PRO	0	0.090	0.059	37.437	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	244	GLU	-1	-0.877	-0.953	39.233	0.205	0.205	0.000	0.000	0.000	0.000
228	A	245	THR	0	-0.055	-0.042	40.058	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	246	VAL	0	-0.007	-0.004	39.724	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	247	THR	0	-0.031	-0.006	42.260	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	248	LEU	0	0.027	0.018	44.851	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	249	ILE	0	-0.042	-0.015	40.447	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	250	LYS	1	0.848	0.916	44.294	-0.185	-0.185	0.000	0.000	0.000	0.000
234	A	251	GLU	-1	-0.959	-0.975	46.371	0.145	0.145	0.000	0.000	0.000	0.000
235	A	252	ILE	0	-0.049	-0.017	45.959	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	253	ILE	0	-0.029	-0.006	43.448	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	254	PRO	0	0.038	0.023	46.780	0.005	0.005	0.000	0.000	0.000	0.000
238	A	255	GLN	0	-0.052	-0.036	45.559	0.006	0.006	0.000	0.000	0.000	0.000
239	A	256	SER	0	-0.017	-0.001	43.225	0.009	0.009	0.000	0.000	0.000	0.000
240	A	257	GLN	0	0.027	0.022	40.271	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	258	VAL	0	-0.017	-0.016	40.514	0.011	0.011	0.000	0.000	0.000	0.000
242	A	259	ILE	0	-0.031	-0.004	35.954	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	260	THR	0	-0.048	-0.037	36.888	0.009	0.009	0.000	0.000	0.000	0.000
244	A	261	MET	0	0.004	0.005	30.373	0.003	0.003	0.000	0.000	0.000	0.000
245	A	262	PRO	0	0.064	0.037	34.160	0.012	0.012	0.000	0.000	0.000	0.000
246	A	263	LYS	1	0.763	0.858	31.681	-0.261	-0.261	0.000	0.000	0.000	0.000
247	A	264	ILE	0	-0.007	0.007	27.951	0.032	0.032	0.000	0.000	0.000	0.000
248	A	265	GLY	0	-0.012	-0.010	28.908	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	266	HIS	1	0.809	0.884	28.925	-0.384	-0.384	0.000	0.000	0.000	0.000
250	A	267	VAL	0	-0.024	-0.012	24.421	0.002	0.002	0.000	0.000	0.000	0.000
251	A	268	PRO	0	0.132	0.063	25.937	0.054	0.054	0.000	0.000	0.000	0.000
252	A	269	MET	0	-0.054	-0.017	24.486	0.006	0.006	0.000	0.000	0.000	0.000
253	A	270	ILE	0	-0.056	-0.028	20.503	0.063	0.063	0.000	0.000	0.000	0.000
254	A	271	GLU	-1	-0.727	-0.869	22.063	0.534	0.534	0.000	0.000	0.000	0.000
255	A	272	ALA	0	-0.033	-0.017	24.431	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	273	VAL	0	-0.015	0.017	21.209	-0.026	-0.026	0.000	0.000	0.000	0.000
257	A	274	LYS	1	0.991	1.003	24.650	-0.440	-0.440	0.000	0.000	0.000	0.000
258	A	301	ASP	-1	-0.915	-0.969	26.577	0.366	0.366	0.000	0.000	0.000	0.000
259	A	302	THR	0	0.019	0.001	27.885	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	303	ALA	0	-0.016	-0.005	26.903	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	304	ASN	0	-0.037	-0.028	29.053	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	305	ASP	-1	-0.846	-0.926	31.779	0.303	0.303	0.000	0.000	0.000	0.000
263	A	306	TYR	0	-0.003	0.004	31.776	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	307	LYS	1	0.885	0.924	28.570	-0.432	-0.432	0.000	0.000	0.000	0.000
265	A	308	ALA	0	0.011	0.012	34.142	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	309	PHE	0	-0.018	-0.006	36.925	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	310	ARG	1	0.866	0.919	34.521	-0.305	-0.305	0.000	0.000	0.000	0.000
268	A	311	GLU	-1	-0.964	-0.984	37.975	0.212	0.212	0.000	0.000	0.000	0.000
269	A	312	GLY	0	0.027	0.029	39.714	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	313	LEU	0	-0.102	-0.043	40.484	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	314	LYS	1	0.905	0.964	38.623	-0.244	-0.244	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)