FMO DATABASE

FMODB ID: LNM99

Calculation Name: 2NXO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NXO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L0T8

Base Structure: X-ray

Registration Date: 2023-09-20

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3882163.86304
FMO2-HF: Nuclear repulsion	3774785.945975
FMO2-HF: Total energy	-107377.917065
FMO2-MP2: Total energy	-107693.319252

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-6.56	-3.663	0.467	-1.406	-1.958	-0.01

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.033

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	7	PRO	0	-0.006	0.017	2.731	-4.881	-2.246	0.469	-1.395	-1.708	-0.010
4	A	8	ARG	1	0.789	0.865	4.486	2.288	2.430	-0.001	-0.006	-0.136	0.000
5	A	9	VAL	0	-0.024	-0.005	6.505	0.180	0.180	0.000	0.000	0.000	0.000
6	A	10	GLY	0	0.042	0.019	9.958	0.161	0.161	0.000	0.000	0.000	0.000
7	A	11	HIS	0	-0.056	-0.063	13.245	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.017	-0.007	16.186	0.033	0.033	0.000	0.000	0.000	0.000
9	A	13	GLN	0	-0.037	-0.038	19.766	0.009	0.009	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.048	-0.018	21.131	0.014	0.014	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.037	0.015	24.037	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	16	ASN	0	0.021	0.007	24.982	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	17	CYS	0	-0.031	-0.001	20.964	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.021	0.022	21.722	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	19	PRO	0	0.042	0.025	23.381	0.003	0.003	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.029	0.023	19.146	0.004	0.004	0.000	0.000	0.000	0.000
17	A	21	TYR	0	0.005	-0.003	16.330	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	22	TRP	0	0.003	-0.008	19.647	0.019	0.019	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.025	0.008	21.569	0.017	0.017	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.052	-0.027	14.888	0.009	0.009	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.013	-0.009	17.041	0.021	0.021	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.830	0.904	18.861	0.051	0.051	0.000	0.000	0.000	0.000
23	A	27	THR	0	-0.022	-0.011	18.022	0.014	0.014	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.016	-0.001	16.823	0.011	0.011	0.000	0.000	0.000	0.000
25	A	29	THR	0	0.020	0.009	13.353	0.067	0.067	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.020	0.009	12.345	-0.074	-0.074	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.031	-0.007	11.298	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.854	-0.903	8.452	0.083	0.083	0.000	0.000	0.000	0.000
29	A	33	PHE	0	0.005	-0.013	7.772	-0.453	-0.453	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.860	-0.917	4.605	0.157	0.277	-0.001	-0.005	-0.114	0.000
31	A	35	LEU	0	-0.036	-0.014	6.767	-0.083	-0.083	0.000	0.000	0.000	0.000
32	A	36	THR	0	0.006	0.008	10.164	0.129	0.129	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.851	0.934	12.408	0.149	0.149	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.738	-0.860	16.224	-0.186	-0.186	0.000	0.000	0.000	0.000
35	A	39	THR	0	-0.014	-0.021	18.725	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	40	PRO	0	0.011	-0.005	20.367	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.784	-0.856	21.114	-0.192	-0.192	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.786	0.892	19.138	0.172	0.172	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.009	0.015	15.010	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	44	SER	0	0.032	0.016	16.420	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.858	-0.920	18.327	-0.250	-0.250	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.048	-0.032	13.879	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.022	0.002	12.577	-0.060	-0.060	0.000	0.000	0.000	0.000
44	A	48	VAL	0	0.009	0.011	14.641	-0.055	-0.055	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.816	0.896	15.375	0.316	0.316	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.035	0.027	12.664	0.006	0.006	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.851	-0.905	10.561	-0.528	-0.528	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.054	-0.031	9.103	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.784	-0.871	6.084	-2.832	-2.832	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.008	-0.022	9.527	0.152	0.152	0.000	0.000	0.000	0.000
51	A	55	GLY	0	0.028	0.017	11.847	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	56	PRO	0	-0.042	0.006	14.558	0.022	0.022	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.027	0.012	18.138	0.001	0.001	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.003	-0.006	20.347	0.030	0.030	0.000	0.000	0.000	0.000
55	A	59	LEU	0	0.036	0.005	23.990	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	60	VAL	0	-0.001	0.000	26.158	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.799	-0.893	23.145	-0.231	-0.231	0.000	0.000	0.000	0.000
58	A	62	PHE	0	0.013	0.005	20.515	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.010	-0.017	23.428	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.797	0.886	25.728	0.220	0.220	0.000	0.000	0.000	0.000
61	A	65	ASN	0	-0.026	-0.019	21.400	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.013	0.020	22.156	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.888	-0.948	23.037	-0.316	-0.316	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.904	-0.928	18.950	-0.469	-0.469	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.086	-0.027	17.400	-0.092	-0.092	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.016	-0.004	17.175	0.050	0.050	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.018	0.007	18.508	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	72	PHE	0	0.002	-0.022	14.229	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	73	PRO	0	0.009	0.014	20.471	0.031	0.031	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.902	-0.958	23.079	-0.242	-0.242	0.000	0.000	0.000	0.000
71	A	75	ILE	0	-0.040	-0.010	19.754	0.018	0.018	0.000	0.000	0.000	0.000
72	A	76	ALA	0	-0.036	-0.007	22.405	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	77	VAL	0	0.002	0.004	23.282	0.011	0.011	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.025	0.010	26.026	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	79	CYS	0	-0.084	-0.005	29.760	0.006	0.006	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.786	-0.915	33.331	-0.117	-0.117	0.000	0.000	0.000	0.000
77	A	81	GLY	0	0.048	0.026	36.639	0.008	0.008	0.000	0.000	0.000	0.000
78	A	82	PRO	0	-0.008	0.009	37.441	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.006	-0.021	31.772	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	84	MET	0	-0.041	-0.017	33.430	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.015	-0.010	30.325	0.003	0.003	0.000	0.000	0.000	0.000
82	A	86	CYS	0	-0.033	-0.022	30.991	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.023	0.004	33.613	0.003	0.003	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.060	0.032	36.894	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	89	VAL	0	-0.006	0.002	39.765	0.003	0.003	0.000	0.000	0.000	0.000
86	A	90	SER	0	0.000	-0.022	42.022	0.001	0.001	0.000	0.000	0.000	0.000
87	A	91	GLN	0	0.021	0.011	45.526	0.004	0.004	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.055	-0.025	48.777	0.003	0.003	0.000	0.000	0.000	0.000
89	A	93	PRO	0	0.007	0.007	49.008	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.040	0.018	44.515	0.000	0.000	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.753	-0.864	48.182	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.778	0.877	50.979	0.048	0.048	0.000	0.000	0.000	0.000
93	A	97	LEU	0	-0.025	-0.024	45.651	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	ASP	-1	-0.861	-0.926	48.239	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.008	0.015	49.717	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	100	ALA	0	-0.097	-0.031	47.872	0.002	0.002	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.879	0.938	42.540	0.057	0.057	0.000	0.000	0.000	0.000
98	A	102	VAL	0	-0.010	-0.009	39.953	0.002	0.002	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.024	0.022	37.183	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.025	-0.021	34.243	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.037	0.009	32.327	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	106	SER	0	-0.021	-0.039	27.588	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	107	THR	0	-0.012	-0.004	25.913	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	108	SER	0	-0.011	0.001	25.955	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	109	ARG	1	0.812	0.879	25.069	0.193	0.193	0.000	0.000	0.000	0.000
106	A	110	THR	0	0.001	0.002	27.236	0.007	0.007	0.000	0.000	0.000	0.000
107	A	111	SER	0	0.027	-0.006	29.882	0.005	0.005	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.027	0.028	31.233	0.009	0.009	0.000	0.000	0.000	0.000
109	A	113	ARG	1	0.920	0.964	32.819	0.139	0.139	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.018	-0.006	34.043	0.006	0.006	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.034	0.013	35.845	0.007	0.007	0.000	0.000	0.000	0.000
112	A	116	GLN	0	0.012	0.014	36.774	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.034	0.011	38.098	0.004	0.004	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.033	-0.018	38.766	0.005	0.005	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.013	-0.004	41.057	0.005	0.005	0.000	0.000	0.000	0.000
116	A	120	SER	0	-0.011	-0.026	42.588	0.003	0.003	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.946	-0.976	43.264	-0.090	-0.090	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.753	0.862	43.835	0.083	0.083	0.000	0.000	0.000	0.000
119	A	123	PHE	0	-0.031	-0.025	45.228	0.004	0.004	0.000	0.000	0.000	0.000
120	A	124	GLY	0	-0.020	0.017	48.304	0.003	0.003	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.047	-0.009	46.656	0.003	0.003	0.000	0.000	0.000	0.000
122	A	126	GLN	0	-0.056	-0.047	45.575	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	127	PRO	0	-0.011	0.006	43.570	0.001	0.001	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.904	-0.955	43.906	-0.070	-0.070	0.000	0.000	0.000	0.000
125	A	129	TYR	0	-0.006	-0.018	38.678	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	130	TYR	0	-0.005	-0.018	37.958	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	THR	0	0.002	-0.002	31.628	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	132	CYS	0	-0.037	-0.018	33.832	0.005	0.005	0.000	0.000	0.000	0.000
129	A	133	PRO	0	0.020	0.004	30.971	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	134	PRO	0	-0.001	0.003	29.386	0.003	0.003	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.813	-0.896	32.649	-0.049	-0.049	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.045	-0.028	35.520	0.002	0.002	0.000	0.000	0.000	0.000
133	A	137	SER	0	-0.068	-0.034	38.735	0.005	0.005	0.000	0.000	0.000	0.000
134	A	138	LEU	0	-0.041	-0.022	37.668	0.002	0.002	0.000	0.000	0.000	0.000
135	A	139	MET	0	-0.034	-0.014	38.755	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	140	MET	0	-0.104	-0.006	37.396	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	141	GLN	0	0.003	-0.001	39.714	0.004	0.004	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.833	-0.917	43.560	-0.051	-0.051	0.000	0.000	0.000	0.000
139	A	143	ALA	0	-0.043	-0.028	45.458	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	ASP	-1	-0.695	-0.873	42.689	-0.082	-0.082	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.093	-0.022	43.154	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	146	ALA	0	0.045	0.018	38.165	0.002	0.002	0.000	0.000	0.000	0.000
143	A	147	VAL	0	0.022	0.005	34.736	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	148	LEU	0	0.001	-0.008	32.729	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	149	ILE	0	-0.047	-0.037	26.919	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	150	GLY	0	0.002	0.010	28.316	0.004	0.004	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.735	-0.884	27.288	-0.105	-0.105	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.028	0.015	30.437	0.009	0.009	0.000	0.000	0.000	0.000
149	A	153	ALA	0	0.005	0.016	32.434	0.006	0.006	0.000	0.000	0.000	0.000
150	A	154	LEU	0	0.024	0.014	32.087	0.004	0.004	0.000	0.000	0.000	0.000
151	A	155	ARG	1	0.868	0.920	34.536	0.051	0.051	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.015	0.011	36.445	0.006	0.006	0.000	0.000	0.000	0.000
153	A	157	ASN	0	-0.059	-0.027	37.545	0.008	0.008	0.000	0.000	0.000	0.000
154	A	158	MET	0	-0.029	-0.007	37.670	0.004	0.004	0.000	0.000	0.000	0.000
155	A	159	ILE	0	-0.019	-0.007	37.838	0.005	0.005	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.789	-0.879	38.688	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.038	0.026	41.789	0.002	0.002	0.000	0.000	0.000	0.000
158	A	162	PRO	0	0.008	-0.008	42.971	0.003	0.003	0.000	0.000	0.000	0.000
159	A	163	ARG	1	0.764	0.878	41.243	0.040	0.040	0.000	0.000	0.000	0.000
160	A	164	TYR	0	-0.035	-0.022	43.615	0.003	0.003	0.000	0.000	0.000	0.000
161	A	165	GLY	0	-0.019	0.005	48.190	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.059	-0.015	44.281	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	167	ASP	-1	-0.845	-0.905	46.400	-0.058	-0.058	0.000	0.000	0.000	0.000
164	A	168	VAL	0	-0.032	-0.029	40.507	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	169	HIS	0	-0.029	-0.019	41.957	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	170	ASP	-1	-0.735	-0.876	37.649	-0.105	-0.105	0.000	0.000	0.000	0.000
167	A	171	LEU	0	0.015	-0.007	34.738	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.018	0.001	36.570	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	173	ALA	0	-0.035	-0.013	37.172	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	LEU	0	0.040	0.022	40.736	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	TRP	0	0.004	-0.011	37.119	0.001	0.001	0.000	0.000	0.000	0.000
172	A	176	LYS	1	0.792	0.897	39.816	0.105	0.105	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.885	-0.945	41.484	-0.075	-0.075	0.000	0.000	0.000	0.000
174	A	178	TRP	0	-0.025	-0.009	40.548	0.001	0.001	0.000	0.000	0.000	0.000
175	A	179	THR	0	-0.032	-0.017	40.143	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	180	GLY	0	-0.007	0.015	42.722	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.035	-0.016	37.727	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	182	PRO	0	0.024	0.019	34.200	0.003	0.003	0.000	0.000	0.000	0.000
179	A	183	PHE	0	-0.022	-0.011	31.402	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	184	VAL	0	0.015	-0.002	27.133	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	185	PHE	0	0.052	0.012	28.020	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	186	ALA	0	-0.048	-0.020	22.595	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	187	VAL	0	0.043	0.031	21.566	0.019	0.019	0.000	0.000	0.000	0.000
184	A	188	TRP	0	0.026	0.015	15.907	0.011	0.011	0.000	0.000	0.000	0.000
185	A	189	ALA	0	-0.020	-0.007	17.041	0.035	0.035	0.000	0.000	0.000	0.000
186	A	190	ALA	0	0.004	0.010	13.336	-0.077	-0.077	0.000	0.000	0.000	0.000
187	A	191	ARG	1	0.842	0.903	11.753	0.931	0.931	0.000	0.000	0.000	0.000
188	A	192	ARG	1	0.773	0.855	13.880	0.370	0.370	0.000	0.000	0.000	0.000
189	A	193	ASP	-1	-0.768	-0.861	12.775	-1.054	-1.054	0.000	0.000	0.000	0.000
190	A	194	TYR	0	0.002	-0.011	5.375	0.226	0.226	0.000	0.000	0.000	0.000
191	A	195	ALA	0	-0.019	-0.014	10.739	-0.121	-0.121	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.945	-0.982	13.404	-0.581	-0.581	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.788	0.893	5.897	2.710	2.710	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.831	-0.890	6.793	-3.375	-3.375	0.000	0.000	0.000	0.000
195	A	199	PRO	0	-0.008	0.002	9.547	0.076	0.076	0.000	0.000	0.000	0.000
196	A	200	VAL	0	-0.028	-0.024	10.479	0.081	0.081	0.000	0.000	0.000	0.000
197	A	201	ILE	0	0.018	0.016	4.949	0.290	0.290	0.000	0.000	0.000	0.000
198	A	202	THR	0	0.043	0.002	9.280	0.074	0.074	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.833	0.901	11.954	0.580	0.580	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.839	0.922	8.516	0.433	0.433	0.000	0.000	0.000	0.000
201	A	205	VAL	0	0.001	0.001	9.968	0.100	0.100	0.000	0.000	0.000	0.000
202	A	206	HIS	0	-0.020	-0.011	13.130	0.080	0.080	0.000	0.000	0.000	0.000
203	A	207	GLU	-1	-0.828	-0.913	16.477	-0.331	-0.331	0.000	0.000	0.000	0.000
204	A	208	ALA	0	0.004	0.001	14.849	0.064	0.064	0.000	0.000	0.000	0.000
205	A	209	PHE	0	0.029	0.001	13.438	0.055	0.055	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.042	-0.013	17.753	0.053	0.053	0.000	0.000	0.000	0.000
207	A	211	ALA	0	-0.014	0.000	19.774	0.035	0.035	0.000	0.000	0.000	0.000
208	A	212	SER	0	0.004	-0.011	18.433	0.014	0.014	0.000	0.000	0.000	0.000
209	A	213	ARG	1	0.824	0.894	20.707	0.238	0.238	0.000	0.000	0.000	0.000
210	A	214	ASN	0	-0.007	0.003	22.928	0.011	0.011	0.000	0.000	0.000	0.000
211	A	215	LEU	0	0.049	0.034	23.366	0.013	0.013	0.000	0.000	0.000	0.000
212	A	216	SER	0	-0.105	-0.071	24.087	0.010	0.010	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.024	-0.018	26.068	0.005	0.005	0.000	0.000	0.000	0.000
214	A	218	GLU	-1	-0.958	-0.966	28.692	-0.065	-0.065	0.000	0.000	0.000	0.000
215	A	219	GLU	-1	-0.767	-0.856	26.945	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	220	VAL	0	0.033	0.026	29.850	0.004	0.004	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.860	-0.944	30.849	-0.049	-0.049	0.000	0.000	0.000	0.000
218	A	222	LYS	1	0.866	0.918	30.033	0.030	0.030	0.000	0.000	0.000	0.000
219	A	223	VAL	0	-0.036	-0.004	26.596	0.004	0.004	0.000	0.000	0.000	0.000
220	A	224	ALA	0	-0.014	-0.002	29.150	0.001	0.001	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.804	-0.873	32.288	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	226	GLN	0	-0.076	-0.048	26.182	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.012	-0.013	29.092	0.004	0.004	0.000	0.000	0.000	0.000
224	A	228	ALA	0	0.062	0.021	30.424	0.002	0.002	0.000	0.000	0.000	0.000
225	A	229	ARG	1	0.739	0.864	31.795	0.006	0.006	0.000	0.000	0.000	0.000
226	A	230	TRP	0	-0.095	-0.050	29.383	0.011	0.011	0.000	0.000	0.000	0.000
227	A	231	GLU	-1	-0.865	-0.937	29.474	-0.060	-0.060	0.000	0.000	0.000	0.000
228	A	232	ALA	0	-0.088	-0.030	32.820	0.005	0.005	0.000	0.000	0.000	0.000
229	A	233	PHE	0	-0.025	-0.024	32.570	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	234	ASP	-1	-0.782	-0.862	36.093	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.848	-0.948	35.780	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	236	ASP	-1	-0.899	-0.941	36.551	-0.041	-0.041	0.000	0.000	0.000	0.000
233	A	237	THR	0	-0.079	-0.073	36.387	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.043	-0.018	31.430	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	239	ALA	0	0.034	0.015	33.284	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	240	LYS	1	0.941	0.984	34.784	0.058	0.058	0.000	0.000	0.000	0.000
237	A	241	TYR	0	0.030	0.016	29.421	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	242	PHE	0	-0.032	-0.039	28.987	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	243	THR	0	-0.039	-0.026	31.009	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	244	THR	0	-0.078	-0.037	33.767	0.002	0.002	0.000	0.000	0.000	0.000
241	A	245	LEU	0	-0.067	-0.016	28.295	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	246	ASP	-1	-0.784	-0.858	30.690	-0.153	-0.153	0.000	0.000	0.000	0.000
243	A	247	PHE	0	0.036	-0.001	22.710	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	248	ARG	1	0.829	0.885	25.913	0.119	0.119	0.000	0.000	0.000	0.000
245	A	249	PHE	0	-0.014	-0.018	24.847	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	250	GLY	0	0.115	0.069	27.386	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	251	ALA	0	-0.018	-0.020	30.159	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	252	PRO	0	0.052	0.021	33.047	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	253	GLN	0	0.040	0.019	30.007	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	254	LEU	0	0.011	0.005	28.463	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.943	-0.960	31.214	-0.134	-0.134	0.000	0.000	0.000	0.000
252	A	256	ALA	0	0.008	0.008	33.568	0.003	0.003	0.000	0.000	0.000	0.000
253	A	257	VAL	0	-0.015	-0.011	28.654	0.001	0.001	0.000	0.000	0.000	0.000
254	A	258	THR	0	-0.030	-0.022	31.855	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	259	GLU	-1	-0.765	-0.822	34.026	-0.119	-0.119	0.000	0.000	0.000	0.000
256	A	260	PHE	0	0.012	-0.009	31.445	0.006	0.006	0.000	0.000	0.000	0.000
257	A	261	ALA	0	0.015	-0.001	31.988	0.003	0.003	0.000	0.000	0.000	0.000
258	A	262	ARG	1	0.817	0.874	33.839	0.131	0.131	0.000	0.000	0.000	0.000
259	A	263	ARG	1	0.772	0.869	37.378	0.119	0.119	0.000	0.000	0.000	0.000
260	A	264	VAL	0	-0.015	0.006	33.756	0.005	0.005	0.000	0.000	0.000	0.000
261	A	265	GLY	0	0.054	0.046	33.747	0.001	0.001	0.000	0.000	0.000	0.000
262	A	266	PRO	0	0.001	-0.016	34.764	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	267	THR	0	-0.046	-0.015	36.963	0.006	0.006	0.000	0.000	0.000	0.000
264	A	268	THR	0	-0.050	-0.047	31.344	0.004	0.004	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.026	-0.010	31.243	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	270	PHE	0	-0.001	0.012	29.663	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	271	PRO	0	0.024	0.012	31.234	0.012	0.012	0.000	0.000	0.000	0.000
268	A	272	ALA	0	-0.022	-0.008	33.673	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	273	ASP	-1	-0.895	-0.959	35.192	-0.169	-0.169	0.000	0.000	0.000	0.000
270	A	274	VAL	0	-0.024	0.001	28.672	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	275	LYS	1	0.915	0.945	28.277	0.252	0.252	0.000	0.000	0.000	0.000
272	A	276	VAL	0	0.050	0.028	25.245	-0.022	-0.022	0.000	0.000	0.000	0.000
273	A	277	GLU	-1	-0.795	-0.850	21.725	-0.418	-0.418	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.014	-0.003	22.794	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	279	LEU	0	0.023	-0.002	16.412	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	280	LYS	1	0.809	0.886	20.045	0.444	0.444	0.000	0.000	0.000	0.000
277	A	281	PRO	0	0.009	0.013	20.062	-0.034	-0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)