FMO DATABASE

FMODB ID: 5262Z

Calculation Name: 4N06-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N06

Chain ID: A

ChEMBL ID:

UniProt ID: O28401

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	345
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5591820.066391
FMO2-HF: Nuclear repulsion	5455866.715841
FMO2-HF: Total energy	-135953.35055
FMO2-MP2: Total energy	-136352.031434

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:GLY)

Summations of interaction energy for fragment #1(A:-1:GLY)

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.
-7.263	-4.407	0.038	-1.609	-1.284	0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.017

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	-0.032	-0.028	3.792	2.160	3.506	-0.016	-0.793	-0.536	0.001
4	A	2	ARG	1	0.776	0.855	6.614	-1.558	-1.558	0.000	0.000	0.000	0.000
5	A	3	LEU	0	-0.021	-0.004	9.088	-0.049	-0.049	0.000	0.000	0.000	0.000
6	A	4	VAL	0	0.008	0.006	12.424	0.022	0.022	0.000	0.000	0.000	0.000
7	A	5	VAL	0	-0.036	-0.018	15.287	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	6	ASP	-1	-0.775	-0.897	18.782	0.116	0.116	0.000	0.000	0.000	0.000
9	A	7	GLY	0	-0.013	0.002	21.744	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	8	PHE	0	0.000	-0.025	25.410	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.017	0.020	28.167	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	10	LYS	1	0.909	0.965	22.037	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	11	TYR	0	0.006	0.000	23.814	0.006	0.006	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.010	-0.003	16.735	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.015	-0.002	21.329	0.006	0.006	0.000	0.000	0.000	0.000
16	A	14	ILE	0	-0.024	-0.017	19.768	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.852	-0.939	21.586	-0.067	-0.067	0.000	0.000	0.000	0.000
18	A	16	ASN	0	-0.009	0.002	22.052	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	17	GLY	0	0.017	0.016	19.995	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	18	LEU	0	-0.030	-0.011	17.009	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	19	ILE	0	0.039	0.025	14.823	0.036	0.036	0.000	0.000	0.000	0.000
22	A	20	VAL	0	-0.024	-0.029	17.548	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	21	VAL	0	0.000	0.012	18.039	0.015	0.015	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.914	0.954	20.776	0.056	0.056	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.855	-0.943	24.565	0.017	0.017	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.940	0.973	27.495	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	25	GLY	0	0.048	0.040	29.763	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	26	LYS	1	0.948	0.982	28.021	0.031	0.031	0.000	0.000	0.000	0.000
29	A	27	ALA	0	-0.034	-0.023	23.741	0.002	0.002	0.000	0.000	0.000	0.000
30	A	28	LEU	0	-0.042	-0.021	22.318	0.003	0.003	0.000	0.000	0.000	0.000
31	A	29	ARG	1	0.949	0.973	12.976	0.142	0.142	0.000	0.000	0.000	0.000
32	A	30	LYS	1	0.966	0.983	18.327	0.117	0.117	0.000	0.000	0.000	0.000
33	A	31	VAL	0	-0.008	-0.008	11.770	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	32	ARG	1	0.909	0.963	10.728	0.695	0.695	0.000	0.000	0.000	0.000
35	A	33	PRO	0	0.033	-0.001	11.889	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.846	-0.932	10.003	-0.547	-0.547	0.000	0.000	0.000	0.000
37	A	35	ASP	-1	-0.851	-0.904	7.515	-1.195	-1.195	0.000	0.000	0.000	0.000
38	A	36	LEU	0	-0.085	-0.040	6.973	-0.251	-0.251	0.000	0.000	0.000	0.000
39	A	37	LYS	1	0.871	0.959	3.306	-9.705	-8.195	0.054	-0.816	-0.748	0.008
40	A	38	GLN	0	-0.065	-0.038	6.817	0.430	0.430	0.000	0.000	0.000	0.000
41	A	39	VAL	0	-0.023	0.003	9.896	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	40	LEU	0	0.001	-0.009	12.827	0.029	0.029	0.000	0.000	0.000	0.000
43	A	41	ILE	0	-0.014	0.001	15.699	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	42	ILE	0	0.010	-0.002	17.608	0.013	0.013	0.000	0.000	0.000	0.000
45	A	43	GLY	0	0.034	0.006	21.451	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.891	0.937	25.231	-0.060	-0.060	0.000	0.000	0.000	0.000
47	A	45	ALA	0	-0.036	0.026	22.299	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	46	ALA	0	0.041	0.021	24.323	0.003	0.003	0.000	0.000	0.000	0.000
49	A	47	ILE	0	-0.018	-0.014	18.719	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	48	SER	0	0.018	0.025	22.792	0.000	0.000	0.000	0.000	0.000	0.000
51	A	49	SER	0	0.085	0.013	22.643	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.864	-0.929	22.869	-0.072	-0.072	0.000	0.000	0.000	0.000
53	A	51	ALA	0	-0.049	-0.029	19.402	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	52	ILE	0	0.040	0.019	18.338	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.981	1.001	18.373	0.070	0.070	0.000	0.000	0.000	0.000
56	A	54	LEU	0	-0.050	-0.028	16.750	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	55	LEU	0	0.010	0.006	13.386	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	56	LEU	0	0.028	0.012	13.736	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.900	0.966	15.271	0.186	0.186	0.000	0.000	0.000	0.000
60	A	58	ASN	0	-0.064	-0.042	11.865	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.916	0.968	9.924	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	60	VAL	0	-0.038	-0.004	9.599	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.811	-0.894	10.004	0.317	0.317	0.000	0.000	0.000	0.000
64	A	62	VAL	0	0.021	0.002	11.872	0.001	0.001	0.000	0.000	0.000	0.000
65	A	63	VAL	0	-0.006	-0.008	13.799	0.010	0.010	0.000	0.000	0.000	0.000
66	A	64	PHE	0	-0.006	0.003	16.591	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	65	LEU	0	0.012	0.007	16.928	0.019	0.019	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.755	-0.866	21.383	0.113	0.113	0.000	0.000	0.000	0.000
69	A	67	PHE	0	-0.025	-0.032	23.224	0.011	0.011	0.000	0.000	0.000	0.000
70	A	68	ASN	0	-0.023	-0.022	24.450	0.005	0.005	0.000	0.000	0.000	0.000
71	A	69	GLY	0	-0.009	0.006	21.284	0.011	0.011	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.905	-0.958	21.065	0.165	0.165	0.000	0.000	0.000	0.000
73	A	71	ILE	0	-0.033	-0.029	18.256	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.034	-0.011	21.508	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	73	GLY	0	0.039	0.010	21.332	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	74	ARG	1	0.735	0.821	13.296	-0.153	-0.153	0.000	0.000	0.000	0.000
77	A	75	LEU	0	-0.005	0.017	17.042	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	76	SER	0	0.033	-0.009	13.652	0.006	0.006	0.000	0.000	0.000	0.000
79	A	77	HIS	0	-0.001	0.006	14.222	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	78	PRO	0	0.019	0.015	15.941	0.025	0.025	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.022	-0.004	15.810	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	80	ILE	0	-0.024	0.003	18.665	0.007	0.007	0.000	0.000	0.000	0.000
83	A	81	GLY	0	0.069	0.025	20.263	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	82	THR	0	-0.020	-0.047	21.236	0.005	0.005	0.000	0.000	0.000	0.000
85	A	83	ALA	0	0.014	0.040	23.131	0.007	0.007	0.000	0.000	0.000	0.000
86	A	84	LYS	1	0.964	0.985	26.058	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	85	THR	0	0.052	0.023	21.701	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	86	ARG	1	0.991	1.001	22.889	-0.058	-0.058	0.000	0.000	0.000	0.000
89	A	87	ARG	1	0.919	0.984	26.449	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	88	GLU	-1	-0.822	-0.933	27.347	0.049	0.049	0.000	0.000	0.000	0.000
91	A	89	GLN	0	-0.020	-0.012	24.703	0.001	0.001	0.000	0.000	0.000	0.000
92	A	90	TYR	0	-0.063	-0.059	27.788	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	91	LEU	0	-0.021	-0.010	31.017	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	92	ALA	0	-0.019	-0.006	29.531	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	93	TYR	0	-0.049	-0.018	31.576	0.004	0.004	0.000	0.000	0.000	0.000
96	A	94	GLY	0	-0.002	0.006	33.012	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	95	ASP	-1	-0.819	-0.894	33.590	0.056	0.056	0.000	0.000	0.000	0.000
98	A	96	LYS	1	0.993	0.982	34.644	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	97	ARG	1	0.772	0.890	29.671	-0.056	-0.056	0.000	0.000	0.000	0.000
100	A	98	GLY	0	0.082	0.035	29.834	0.008	0.008	0.000	0.000	0.000	0.000
101	A	99	VAL	0	-0.014	-0.001	30.705	0.007	0.007	0.000	0.000	0.000	0.000
102	A	100	HIS	0	-0.052	-0.030	27.317	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	101	LEU	0	-0.020	-0.011	24.785	0.007	0.007	0.000	0.000	0.000	0.000
104	A	102	ALA	0	0.013	0.012	27.084	0.010	0.010	0.000	0.000	0.000	0.000
105	A	103	LYS	1	0.870	0.928	29.059	-0.069	-0.069	0.000	0.000	0.000	0.000
106	A	104	GLU	-1	-0.854	-0.936	25.420	0.120	0.120	0.000	0.000	0.000	0.000
107	A	105	PHE	0	-0.039	-0.021	22.440	0.013	0.013	0.000	0.000	0.000	0.000
108	A	106	ILE	0	0.023	0.002	25.550	0.009	0.009	0.000	0.000	0.000	0.000
109	A	107	LYS	1	0.949	0.984	27.824	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	108	ALA	0	0.004	0.017	22.540	0.001	0.001	0.000	0.000	0.000	0.000
111	A	109	LYS	1	0.835	0.950	24.298	-0.140	-0.140	0.000	0.000	0.000	0.000
112	A	110	MET	0	0.022	0.022	25.408	0.001	0.001	0.000	0.000	0.000	0.000
113	A	111	ALA	0	0.069	0.037	25.505	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	112	ASN	0	-0.068	-0.066	21.261	0.008	0.008	0.000	0.000	0.000	0.000
115	A	113	GLN	0	-0.031	-0.007	24.187	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	114	MET	0	0.035	0.038	26.961	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	115	ALA	0	-0.051	-0.006	24.049	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	116	ILE	0	-0.058	-0.033	22.453	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	117	LEU	0	0.058	0.028	25.819	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	118	THR	0	-0.009	-0.005	28.068	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	119	ASN	0	-0.108	-0.067	24.166	0.007	0.007	0.000	0.000	0.000	0.000
122	A	120	LEU	0	0.002	0.009	27.268	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.046	0.026	29.630	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.916	0.955	26.710	-0.099	-0.099	0.000	0.000	0.000	0.000
125	A	123	ALA	0	-0.051	-0.031	29.265	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	124	ARG	1	0.940	0.979	30.289	-0.093	-0.093	0.000	0.000	0.000	0.000
127	A	125	LYS	1	0.965	0.999	34.696	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	126	ASP	-1	-0.908	-0.949	36.708	0.048	0.048	0.000	0.000	0.000	0.000
129	A	127	SER	0	-0.012	-0.009	35.491	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	128	ASN	0	-0.024	-0.018	37.333	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	129	PRO	0	0.092	0.035	38.540	0.003	0.003	0.000	0.000	0.000	0.000
132	A	130	GLU	-1	-0.844	-0.918	40.455	0.053	0.053	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.025	0.017	35.676	0.003	0.003	0.000	0.000	0.000	0.000
134	A	132	ALA	0	-0.038	-0.021	35.828	0.005	0.005	0.000	0.000	0.000	0.000
135	A	133	GLU	-1	-0.901	-0.952	36.823	0.054	0.054	0.000	0.000	0.000	0.000
136	A	134	SER	0	0.002	-0.010	38.610	0.000	0.000	0.000	0.000	0.000	0.000
137	A	135	LEU	0	-0.046	-0.022	32.347	0.004	0.004	0.000	0.000	0.000	0.000
138	A	136	LEU	0	-0.045	-0.027	34.031	0.004	0.004	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.918	0.966	36.151	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	138	ALA	0	0.063	0.044	35.143	0.000	0.000	0.000	0.000	0.000	0.000
141	A	139	LYS	1	0.859	0.927	31.051	-0.088	-0.088	0.000	0.000	0.000	0.000
142	A	140	LYS	1	0.959	0.974	34.048	-0.055	-0.055	0.000	0.000	0.000	0.000
143	A	141	GLU	-1	-0.874	-0.938	37.018	0.068	0.068	0.000	0.000	0.000	0.000
144	A	142	ILE	0	-0.038	-0.032	31.113	0.001	0.001	0.000	0.000	0.000	0.000
145	A	143	ASP	-1	-0.884	-0.961	33.817	0.083	0.083	0.000	0.000	0.000	0.000
146	A	144	ALA	0	-0.031	0.001	34.727	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	145	CYS	0	-0.048	-0.025	35.154	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	146	LEU	0	0.002	-0.005	30.727	0.002	0.002	0.000	0.000	0.000	0.000
149	A	147	ASN	0	0.029	0.006	34.100	0.000	0.000	0.000	0.000	0.000	0.000
150	A	148	GLU	-1	-0.973	-0.977	36.995	0.061	0.061	0.000	0.000	0.000	0.000
151	A	149	LEU	0	-0.068	-0.039	31.365	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	150	ASP	-1	-0.915	-0.974	33.653	0.082	0.082	0.000	0.000	0.000	0.000
153	A	151	GLY	0	0.014	0.012	35.867	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	152	VAL	0	-0.051	-0.010	36.926	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	153	GLU	-1	-0.913	-0.949	37.579	0.064	0.064	0.000	0.000	0.000	0.000
156	A	154	ALA	0	-0.047	-0.038	38.241	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	155	GLU	-1	-0.872	-0.943	38.114	0.049	0.049	0.000	0.000	0.000	0.000
158	A	156	MET	0	-0.029	-0.018	36.652	0.000	0.000	0.000	0.000	0.000	0.000
159	A	157	ILE	0	0.018	0.004	32.676	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.784	-0.886	35.682	0.064	0.064	0.000	0.000	0.000	0.000
161	A	159	LYS	1	0.869	0.940	38.335	-0.047	-0.047	0.000	0.000	0.000	0.000
162	A	160	VAL	0	0.025	0.011	36.888	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	161	ARG	1	0.846	0.909	33.251	-0.076	-0.076	0.000	0.000	0.000	0.000
164	A	162	GLU	-1	-0.871	-0.948	36.321	0.074	0.074	0.000	0.000	0.000	0.000
165	A	163	ARG	1	0.933	0.984	38.897	-0.055	-0.055	0.000	0.000	0.000	0.000
166	A	164	LEU	0	0.011	0.002	33.432	0.001	0.001	0.000	0.000	0.000	0.000
167	A	165	LEU	0	0.017	0.006	32.534	0.006	0.006	0.000	0.000	0.000	0.000
168	A	166	GLY	0	0.001	0.014	35.190	0.002	0.002	0.000	0.000	0.000	0.000
169	A	167	ILE	0	0.004	-0.002	35.495	0.002	0.002	0.000	0.000	0.000	0.000
170	A	168	GLU	-1	-0.838	-0.930	29.577	0.126	0.126	0.000	0.000	0.000	0.000
171	A	169	GLY	0	-0.016	-0.009	33.103	0.005	0.005	0.000	0.000	0.000	0.000
172	A	170	LYS	1	0.924	0.957	35.165	-0.065	-0.065	0.000	0.000	0.000	0.000
173	A	171	ALA	0	0.083	0.047	32.704	0.000	0.000	0.000	0.000	0.000	0.000
174	A	172	SER	0	-0.033	-0.034	30.837	0.007	0.007	0.000	0.000	0.000	0.000
175	A	173	LYS	1	0.846	0.940	32.422	-0.071	-0.071	0.000	0.000	0.000	0.000
176	A	174	HIS	0	0.063	0.032	35.408	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	175	TYR	0	-0.039	-0.037	26.013	0.001	0.001	0.000	0.000	0.000	0.000
178	A	176	TRP	0	-0.011	-0.042	26.765	0.002	0.002	0.000	0.000	0.000	0.000
179	A	177	ASP	-1	-0.796	-0.881	32.810	0.077	0.077	0.000	0.000	0.000	0.000
180	A	178	ALA	0	0.024	0.038	33.085	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	179	ILE	0	-0.069	-0.034	28.399	0.001	0.001	0.000	0.000	0.000	0.000
182	A	180	SER	0	-0.102	-0.086	31.961	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	181	LEU	0	0.040	0.026	34.701	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	182	VAL	0	-0.073	-0.034	30.271	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	183	ILE	0	-0.117	-0.054	30.208	0.002	0.002	0.000	0.000	0.000	0.000
186	A	184	PRO	0	0.002	0.005	32.608	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	185	GLU	-1	-0.829	-0.928	35.727	0.064	0.064	0.000	0.000	0.000	0.000
188	A	186	GLU	-1	-0.903	-0.943	36.009	0.068	0.068	0.000	0.000	0.000	0.000
189	A	187	TYR	0	-0.121	-0.111	30.221	0.001	0.001	0.000	0.000	0.000	0.000
190	A	188	ARG	1	0.868	0.938	35.118	-0.068	-0.068	0.000	0.000	0.000	0.000
191	A	189	PHE	0	-0.037	-0.011	31.279	0.004	0.004	0.000	0.000	0.000	0.000
192	A	190	ASN	0	0.044	0.013	35.181	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	191	GLY	0	0.074	0.033	35.096	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	192	ARG	1	0.820	0.924	27.660	-0.136	-0.136	0.000	0.000	0.000	0.000
195	A	193	ARG	1	0.813	0.890	32.243	-0.088	-0.088	0.000	0.000	0.000	0.000
196	A	194	GLY	0	-0.037	-0.008	31.720	0.004	0.004	0.000	0.000	0.000	0.000
197	A	195	ILE	0	-0.010	0.010	25.466	0.005	0.005	0.000	0.000	0.000	0.000
198	A	196	GLU	-1	-0.881	-0.967	24.866	0.170	0.170	0.000	0.000	0.000	0.000
199	A	197	ILE	0	-0.047	0.003	28.869	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.062	0.034	30.843	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	199	SER	0	0.001	0.011	33.007	0.003	0.003	0.000	0.000	0.000	0.000
202	A	200	PRO	0	0.006	0.005	31.832	0.000	0.000	0.000	0.000	0.000	0.000
203	A	201	ARG	1	0.997	0.982	33.546	-0.093	-0.093	0.000	0.000	0.000	0.000
204	A	202	TYR	0	0.054	0.015	31.711	0.002	0.002	0.000	0.000	0.000	0.000
205	A	203	ALA	0	0.005	0.008	31.323	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	204	LYS	1	0.920	0.954	33.410	-0.072	-0.072	0.000	0.000	0.000	0.000
207	A	205	ASP	-1	-0.780	-0.871	33.343	0.090	0.090	0.000	0.000	0.000	0.000
208	A	206	ILE	0	0.140	0.039	29.139	0.007	0.007	0.000	0.000	0.000	0.000
209	A	207	VAL	0	0.045	0.039	28.505	0.011	0.011	0.000	0.000	0.000	0.000
210	A	208	ASN	0	-0.013	-0.035	28.152	0.018	0.018	0.000	0.000	0.000	0.000
211	A	209	ALA	0	-0.016	0.004	28.532	0.008	0.008	0.000	0.000	0.000	0.000
212	A	210	MET	0	-0.020	-0.003	24.091	0.008	0.008	0.000	0.000	0.000	0.000
213	A	211	LEU	0	-0.026	-0.007	23.751	0.020	0.020	0.000	0.000	0.000	0.000
214	A	212	ASN	0	0.013	0.013	24.133	0.017	0.017	0.000	0.000	0.000	0.000
215	A	213	TYR	0	0.066	0.049	19.404	0.004	0.004	0.000	0.000	0.000	0.000
216	A	214	GLY	0	0.023	-0.013	19.716	0.023	0.023	0.000	0.000	0.000	0.000
217	A	215	TYR	0	-0.100	-0.098	19.328	0.027	0.027	0.000	0.000	0.000	0.000
218	A	216	SER	0	0.049	0.036	20.984	0.012	0.012	0.000	0.000	0.000	0.000
219	A	217	ILE	0	-0.010	0.004	15.264	0.021	0.021	0.000	0.000	0.000	0.000
220	A	218	LEU	0	-0.044	-0.020	15.496	0.050	0.050	0.000	0.000	0.000	0.000
221	A	219	LEU	0	0.052	0.018	16.918	0.025	0.025	0.000	0.000	0.000	0.000
222	A	220	ALA	0	0.037	0.022	16.478	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	221	GLU	-1	-0.850	-0.916	9.832	1.171	1.171	0.000	0.000	0.000	0.000
224	A	222	CYS	0	-0.056	-0.037	13.742	0.017	0.017	0.000	0.000	0.000	0.000
225	A	223	VAL	0	0.039	0.031	16.224	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	224	LYS	1	0.928	0.976	8.213	-0.808	-0.808	0.000	0.000	0.000	0.000
227	A	225	ALA	0	-0.062	-0.041	12.891	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	226	VAL	0	0.018	-0.001	13.764	-0.036	-0.036	0.000	0.000	0.000	0.000
229	A	227	GLU	-1	-0.806	-0.878	16.313	0.123	0.123	0.000	0.000	0.000	0.000
230	A	228	LEU	0	-0.092	-0.051	11.115	-0.037	-0.037	0.000	0.000	0.000	0.000
231	A	229	ALA	0	-0.043	-0.007	14.445	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	230	GLY	0	-0.037	-0.031	16.525	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	231	LEU	0	-0.007	-0.005	19.393	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	232	ASP	-1	-0.819	-0.921	21.215	0.091	0.091	0.000	0.000	0.000	0.000
235	A	233	PRO	0	-0.002	-0.003	20.436	0.005	0.005	0.000	0.000	0.000	0.000
236	A	234	TYR	0	0.016	-0.006	22.756	0.011	0.011	0.000	0.000	0.000	0.000
237	A	235	ALA	0	0.007	0.043	26.174	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	236	GLY	0	-0.015	-0.012	26.642	0.005	0.005	0.000	0.000	0.000	0.000
239	A	237	PHE	0	-0.004	-0.014	25.786	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	238	LEU	0	-0.014	-0.011	28.381	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	239	HIS	1	0.822	0.901	27.328	-0.135	-0.135	0.000	0.000	0.000	0.000
242	A	240	VAL	0	0.001	0.012	29.854	0.005	0.005	0.000	0.000	0.000	0.000
243	A	241	ASP	-1	-0.811	-0.939	31.517	0.092	0.092	0.000	0.000	0.000	0.000
244	A	242	VAL	0	-0.002	0.010	33.330	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	243	SER	0	-0.101	-0.052	32.257	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	244	GLY	0	0.013	0.022	31.215	0.001	0.001	0.000	0.000	0.000	0.000
247	A	245	ARG	1	0.942	0.977	26.752	-0.120	-0.120	0.000	0.000	0.000	0.000
248	A	246	SER	0	-0.001	-0.008	23.061	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	247	SER	0	0.061	0.029	24.273	0.015	0.015	0.000	0.000	0.000	0.000
250	A	248	LEU	0	0.013	0.018	21.986	0.007	0.007	0.000	0.000	0.000	0.000
251	A	249	ALA	0	-0.024	-0.007	19.711	0.015	0.015	0.000	0.000	0.000	0.000
252	A	250	ILE	0	-0.011	-0.013	21.012	0.022	0.022	0.000	0.000	0.000	0.000
253	A	251	ASP	-1	-0.752	-0.863	23.648	0.135	0.135	0.000	0.000	0.000	0.000
254	A	252	LEU	0	-0.027	-0.010	16.539	0.006	0.006	0.000	0.000	0.000	0.000
255	A	253	MET	0	-0.023	-0.012	19.345	0.030	0.030	0.000	0.000	0.000	0.000
256	A	254	GLU	-1	-0.859	-0.924	20.415	0.172	0.172	0.000	0.000	0.000	0.000
257	A	255	ASN	0	-0.008	-0.002	18.854	-0.017	-0.017	0.000	0.000	0.000	0.000
258	A	256	PHE	0	-0.001	-0.012	15.579	0.022	0.022	0.000	0.000	0.000	0.000
259	A	257	ARG	1	0.943	0.975	18.277	-0.170	-0.170	0.000	0.000	0.000	0.000
260	A	258	GLN	0	0.017	-0.006	20.666	0.008	0.008	0.000	0.000	0.000	0.000
261	A	259	GLN	0	0.025	-0.004	17.181	0.017	0.017	0.000	0.000	0.000	0.000
262	A	260	VAL	0	0.004	0.012	14.248	0.021	0.021	0.000	0.000	0.000	0.000
263	A	261	VAL	0	0.036	0.016	16.642	0.004	0.004	0.000	0.000	0.000	0.000
264	A	262	ASP	-1	-0.724	-0.811	19.477	0.178	0.178	0.000	0.000	0.000	0.000
265	A	263	ARG	1	0.889	0.944	18.990	-0.248	-0.248	0.000	0.000	0.000	0.000
266	A	264	VAL	0	-0.025	0.004	16.653	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	265	VAL	0	0.042	0.013	19.874	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	266	LEU	0	0.040	0.008	23.198	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	267	ARG	1	0.936	0.983	16.812	-0.261	-0.261	0.000	0.000	0.000	0.000
270	A	268	LEU	0	-0.001	0.004	20.624	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	269	ILE	0	0.037	0.027	24.103	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	270	SER	0	-0.103	-0.057	25.884	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	271	TYR	0	0.000	-0.008	23.940	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	272	ARG	1	0.918	0.969	27.815	-0.088	-0.088	0.000	0.000	0.000	0.000
275	A	273	GLN	0	-0.006	0.002	23.125	0.007	0.007	0.000	0.000	0.000	0.000
276	A	274	ILE	0	0.001	0.010	23.556	0.003	0.003	0.000	0.000	0.000	0.000
277	A	275	LYS	1	0.866	0.947	27.640	-0.076	-0.076	0.000	0.000	0.000	0.000
278	A	276	PRO	0	0.052	0.021	31.398	0.004	0.004	0.000	0.000	0.000	0.000
279	A	277	GLU	-1	-0.864	-0.943	33.968	0.066	0.066	0.000	0.000	0.000	0.000
280	A	278	ASP	-1	-0.865	-0.921	29.585	0.088	0.088	0.000	0.000	0.000	0.000
281	A	279	CYS	0	-0.142	-0.058	31.042	0.006	0.006	0.000	0.000	0.000	0.000
282	A	280	GLU	-1	-0.868	-0.933	32.038	0.065	0.065	0.000	0.000	0.000	0.000
283	A	281	LYS	1	0.906	0.959	34.283	-0.048	-0.048	0.000	0.000	0.000	0.000
284	A	282	ARG	1	0.963	0.989	33.081	-0.068	-0.068	0.000	0.000	0.000	0.000
285	A	283	ASN	0	0.038	0.013	34.474	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	284	MET	0	-0.003	-0.005	38.020	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	285	VAL	0	-0.070	-0.047	33.365	0.001	0.001	0.000	0.000	0.000	0.000
288	A	287	GLN	0	-0.011	-0.008	29.588	0.005	0.005	0.000	0.000	0.000	0.000
289	A	288	LEU	0	0.001	-0.009	24.596	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	289	SER	0	0.115	0.077	28.417	0.001	0.001	0.000	0.000	0.000	0.000
291	A	290	ASP	-1	-0.880	-0.955	26.198	0.090	0.090	0.000	0.000	0.000	0.000
292	A	291	ASN	0	-0.015	-0.019	24.484	0.010	0.010	0.000	0.000	0.000	0.000
293	A	292	ALA	0	0.080	0.052	23.732	0.012	0.012	0.000	0.000	0.000	0.000
294	A	293	ARG	1	0.852	0.931	21.139	-0.117	-0.117	0.000	0.000	0.000	0.000
295	A	294	ARG	1	0.897	0.939	20.121	-0.067	-0.067	0.000	0.000	0.000	0.000
296	A	295	LEU	0	0.016	0.024	18.814	0.030	0.030	0.000	0.000	0.000	0.000
297	A	296	LEU	0	0.011	0.021	18.781	0.031	0.031	0.000	0.000	0.000	0.000
298	A	297	LEU	0	0.002	0.000	15.676	0.038	0.038	0.000	0.000	0.000	0.000
299	A	298	ALA	0	0.005	-0.002	14.408	0.073	0.073	0.000	0.000	0.000	0.000
300	A	299	SER	0	-0.032	-0.030	13.772	0.060	0.060	0.000	0.000	0.000	0.000
301	A	300	LEU	0	-0.025	0.000	14.608	0.046	0.046	0.000	0.000	0.000	0.000
302	A	301	LEU	0	-0.003	-0.005	10.599	0.100	0.100	0.000	0.000	0.000	0.000
303	A	302	GLU	-1	-0.947	-0.958	9.797	0.703	0.703	0.000	0.000	0.000	0.000
304	A	303	ARG	1	0.872	0.936	10.313	-0.317	-0.317	0.000	0.000	0.000	0.000
305	A	304	LEU	0	-0.038	-0.016	9.613	0.014	0.014	0.000	0.000	0.000	0.000
306	A	305	ASP	-1	-0.809	-0.909	5.629	3.330	3.330	0.000	0.000	0.000	0.000
307	A	306	SER	0	-0.062	-0.015	6.568	-0.176	-0.176	0.000	0.000	0.000	0.000
308	A	307	LYS	1	0.924	0.937	6.865	-0.055	-0.055	0.000	0.000	0.000	0.000
309	A	308	THR	0	0.020	0.016	9.510	-0.079	-0.079	0.000	0.000	0.000	0.000
310	A	309	GLN	0	0.008	0.004	12.390	0.003	0.003	0.000	0.000	0.000	0.000
311	A	310	TYR	0	-0.047	-0.052	13.849	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	311	ARG	1	0.855	0.903	14.981	-0.191	-0.191	0.000	0.000	0.000	0.000
313	A	312	GLY	0	0.036	0.028	17.176	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	313	ARG	1	0.965	0.997	9.764	-0.156	-0.156	0.000	0.000	0.000	0.000
315	A	314	ASN	0	0.034	0.013	10.963	0.048	0.048	0.000	0.000	0.000	0.000
316	A	315	LEU	0	-0.041	-0.028	8.228	-0.021	-0.021	0.000	0.000	0.000	0.000
317	A	316	ALA	0	0.047	0.030	5.375	-0.053	-0.053	0.000	0.000	0.000	0.000
318	A	317	TYR	0	0.069	0.023	7.354	-0.095	-0.095	0.000	0.000	0.000	0.000
319	A	318	SER	0	0.051	0.033	6.678	0.066	0.066	0.000	0.000	0.000	0.000
320	A	319	SER	0	-0.057	-0.036	5.767	-0.227	-0.227	0.000	0.000	0.000	0.000
321	A	320	ILE	0	-0.028	-0.010	8.191	-0.191	-0.191	0.000	0.000	0.000	0.000
322	A	321	ILE	0	0.050	0.025	11.468	-0.086	-0.086	0.000	0.000	0.000	0.000
323	A	322	LEU	0	-0.034	-0.020	7.679	-0.093	-0.093	0.000	0.000	0.000	0.000
324	A	323	LEU	0	-0.089	-0.039	11.798	-0.090	-0.090	0.000	0.000	0.000	0.000
325	A	324	HIS	0	0.065	0.035	13.390	-0.042	-0.042	0.000	0.000	0.000	0.000
326	A	325	ALA	0	0.026	0.031	15.029	-0.037	-0.037	0.000	0.000	0.000	0.000
327	A	326	ARG	1	0.947	0.953	10.373	-0.317	-0.317	0.000	0.000	0.000	0.000
328	A	327	ASP	-1	-0.809	-0.873	16.658	0.165	0.165	0.000	0.000	0.000	0.000
329	A	328	VAL	0	0.004	0.010	19.187	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	329	VAL	0	-0.035	-0.025	19.092	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	330	ALA	0	0.006	-0.003	20.479	-0.014	-0.014	0.000	0.000	0.000	0.000
332	A	331	PHE	0	-0.020	0.000	22.245	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.052	-0.021	23.787	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	333	ARG	1	0.881	0.926	22.818	-0.066	-0.066	0.000	0.000	0.000	0.000
335	A	334	GLY	0	-0.003	0.016	26.762	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	335	GLU	-1	-0.955	-0.974	23.054	0.055	0.055	0.000	0.000	0.000	0.000
337	A	336	ARG	1	0.935	0.958	21.087	-0.126	-0.126	0.000	0.000	0.000	0.000
338	A	337	ARG	1	0.949	0.987	24.999	-0.073	-0.073	0.000	0.000	0.000	0.000
339	A	338	TYR	0	0.028	0.022	20.130	0.006	0.006	0.000	0.000	0.000	0.000
340	A	339	GLU	-1	-0.911	-0.945	22.887	0.114	0.114	0.000	0.000	0.000	0.000
341	A	340	GLY	0	0.024	0.018	21.791	0.018	0.018	0.000	0.000	0.000	0.000
342	A	341	PHE	0	-0.077	-0.052	15.917	0.008	0.008	0.000	0.000	0.000	0.000
343	A	342	VAL	0	0.072	0.023	19.840	0.001	0.001	0.000	0.000	0.000	0.000
344	A	343	GLN	0	-0.062	-0.019	16.565	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	344	LYS	1	0.917	0.973	19.986	-0.197	-0.197	0.000	0.000	0.000	0.000

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