FMO DATABASE

FMODB ID: YZ8Y2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5594991.69117
FMO2-HF: Nuclear repulsion	5459036.35014
FMO2-HF: Total energy	-135955.34103
FMO2-MP2: Total energy	-136354.046293

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.
-7.448	-4.669	0.1	-1.522	-1.357	0.008

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 : -0.020 / 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	1	MET	0	-0.032	-0.031	3.792	2.264	3.613	-0.016	-0.794	-0.539	0.001
4	A	2	ARG	1	0.787	0.842	6.616	-1.779	-1.779	0.000	0.000	0.000	0.000
5	A	3	LEU	0	-0.020	-0.003	9.098	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	4	VAL	0	0.013	0.008	12.434	0.018	0.018	0.000	0.000	0.000	0.000
7	A	5	VAL	0	-0.036	-0.018	15.297	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	6	ASP	-1	-0.766	-0.881	18.792	0.128	0.128	0.000	0.000	0.000	0.000
9	A	7	GLY	0	0.012	0.013	21.755	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	8	PHE	0	-0.002	-0.022	25.421	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.013	0.015	28.177	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	10	LYS	1	0.872	0.933	22.438	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	11	TYR	0	-0.002	-0.004	23.828	0.005	0.005	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.005	0.003	16.800	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.029	0.008	21.329	0.005	0.005	0.000	0.000	0.000	0.000
16	A	14	ILE	0	-0.026	-0.014	19.732	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.813	-0.890	21.583	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	16	ASN	0	0.028	0.013	22.052	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	17	GLY	0	0.022	0.021	19.999	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	18	LEU	0	-0.021	-0.005	17.047	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	19	ILE	0	0.031	0.016	14.647	0.037	0.037	0.000	0.000	0.000	0.000
22	A	20	VAL	0	-0.024	-0.028	17.548	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	21	VAL	0	0.014	0.016	18.019	0.014	0.014	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.886	0.932	20.783	0.054	0.054	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.778	-0.889	24.572	0.023	0.023	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.905	0.945	27.503	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	25	GLY	0	0.048	0.042	29.750	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	26	LYS	1	0.945	0.983	27.941	0.026	0.026	0.000	0.000	0.000	0.000
29	A	27	ALA	0	-0.026	-0.022	23.774	0.003	0.003	0.000	0.000	0.000	0.000
30	A	28	LEU	0	-0.037	-0.017	22.410	0.004	0.004	0.000	0.000	0.000	0.000
31	A	29	ARG	1	0.936	0.965	12.912	0.139	0.139	0.000	0.000	0.000	0.000
32	A	30	LYS	1	0.902	0.944	18.331	0.110	0.110	0.000	0.000	0.000	0.000
33	A	31	VAL	0	0.003	-0.009	11.796	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	32	ARG	1	0.835	0.906	10.184	0.703	0.703	0.000	0.000	0.000	0.000
35	A	33	PRO	0	0.016	-0.010	11.889	-0.069	-0.069	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.797	-0.898	9.972	-0.573	-0.573	0.000	0.000	0.000	0.000
37	A	35	ASP	-1	-0.823	-0.876	7.527	-1.172	-1.172	0.000	0.000	0.000	0.000
38	A	36	LEU	0	-0.090	-0.043	6.973	-0.230	-0.230	0.000	0.000	0.000	0.000
39	A	37	LYS	1	0.850	0.936	3.178	-10.396	-8.966	0.116	-0.728	-0.818	0.007
40	A	38	GLN	0	-0.080	-0.054	6.817	0.453	0.453	0.000	0.000	0.000	0.000
41	A	39	VAL	0	-0.022	-0.004	9.896	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	40	LEU	0	-0.001	-0.006	12.741	0.028	0.028	0.000	0.000	0.000	0.000
43	A	41	ILE	0	-0.016	-0.002	15.699	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	42	ILE	0	0.018	0.002	17.606	0.012	0.012	0.000	0.000	0.000	0.000
45	A	43	GLY	0	0.029	0.000	21.451	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.875	0.931	25.231	-0.067	-0.067	0.000	0.000	0.000	0.000
47	A	45	ALA	0	-0.039	0.025	22.307	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	46	ALA	0	0.043	0.021	24.333	0.002	0.002	0.000	0.000	0.000	0.000
49	A	47	ILE	0	-0.015	-0.011	18.711	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	48	SER	0	0.011	0.012	22.792	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	49	SER	0	0.088	0.022	22.643	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.851	-0.928	22.863	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	51	ALA	0	-0.008	-0.003	19.403	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	52	ILE	0	0.042	0.016	18.338	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.904	0.960	18.367	0.067	0.067	0.000	0.000	0.000	0.000
56	A	54	LEU	0	-0.038	-0.022	16.885	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	55	LEU	0	0.012	0.008	13.530	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	56	LEU	0	0.021	0.007	13.731	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.908	0.973	15.268	0.206	0.206	0.000	0.000	0.000	0.000
60	A	58	ASN	0	-0.080	-0.048	11.994	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.901	0.955	9.804	0.011	0.011	0.000	0.000	0.000	0.000
62	A	60	VAL	0	-0.032	-0.005	9.746	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.818	-0.891	9.995	0.325	0.325	0.000	0.000	0.000	0.000
64	A	62	VAL	0	0.019	0.001	11.865	0.005	0.005	0.000	0.000	0.000	0.000
65	A	63	VAL	0	-0.001	-0.003	13.775	0.007	0.007	0.000	0.000	0.000	0.000
66	A	64	PHE	0	-0.008	0.003	16.582	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	65	LEU	0	0.018	0.009	16.973	0.018	0.018	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.756	-0.879	21.383	0.112	0.112	0.000	0.000	0.000	0.000
69	A	67	PHE	0	-0.009	-0.026	23.224	0.010	0.010	0.000	0.000	0.000	0.000
70	A	68	ASN	0	-0.022	-0.010	24.450	0.004	0.004	0.000	0.000	0.000	0.000
71	A	69	GLY	0	-0.009	0.004	21.282	0.011	0.011	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.859	-0.909	21.065	0.171	0.171	0.000	0.000	0.000	0.000
73	A	71	ILE	0	-0.031	-0.024	18.020	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.038	-0.011	21.499	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	73	GLY	0	0.048	0.015	21.326	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	74	ARG	1	0.750	0.836	13.433	-0.147	-0.147	0.000	0.000	0.000	0.000
77	A	75	LEU	0	0.006	0.020	17.053	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	76	SER	0	0.027	-0.003	14.045	0.003	0.003	0.000	0.000	0.000	0.000
79	A	77	HIS	0	0.006	0.015	14.266	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	78	PRO	0	0.016	0.009	15.937	0.024	0.024	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.016	-0.005	15.340	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	80	ILE	0	-0.014	0.011	18.662	0.008	0.008	0.000	0.000	0.000	0.000
83	A	81	GLY	0	0.066	0.023	20.263	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	82	THR	0	-0.070	-0.049	20.366	0.001	0.001	0.000	0.000	0.000	0.000
85	A	83	ALA	0	0.062	0.032	23.129	0.007	0.007	0.000	0.000	0.000	0.000
86	A	84	LYS	1	0.989	0.997	26.121	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	85	THR	0	0.024	0.010	21.597	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	86	ARG	1	0.969	0.987	23.606	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	87	ARG	1	0.887	0.952	26.446	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	88	GLU	-1	-0.790	-0.894	27.386	0.043	0.043	0.000	0.000	0.000	0.000
91	A	89	GLN	0	-0.024	-0.006	24.533	0.002	0.002	0.000	0.000	0.000	0.000
92	A	90	TYR	0	-0.064	-0.079	27.785	0.000	0.000	0.000	0.000	0.000	0.000
93	A	91	LEU	0	-0.013	-0.006	31.013	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	92	ALA	0	-0.010	0.004	29.504	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	93	TYR	0	-0.072	-0.046	31.432	0.003	0.003	0.000	0.000	0.000	0.000
96	A	94	GLY	0	-0.008	0.003	33.009	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	95	ASP	-1	-0.828	-0.893	33.746	0.053	0.053	0.000	0.000	0.000	0.000
98	A	96	LYS	1	0.938	0.943	34.641	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	97	ARG	1	0.764	0.869	29.556	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	98	GLY	0	0.064	0.028	29.831	0.008	0.008	0.000	0.000	0.000	0.000
101	A	99	VAL	0	-0.015	-0.003	30.701	0.007	0.007	0.000	0.000	0.000	0.000
102	A	100	HIS	0	-0.043	-0.024	27.469	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	101	LEU	0	-0.019	-0.011	24.574	0.007	0.007	0.000	0.000	0.000	0.000
104	A	102	ALA	0	0.000	0.007	27.087	0.010	0.010	0.000	0.000	0.000	0.000
105	A	103	LYS	1	0.855	0.912	29.063	-0.065	-0.065	0.000	0.000	0.000	0.000
106	A	104	GLU	-1	-0.862	-0.946	25.535	0.114	0.114	0.000	0.000	0.000	0.000
107	A	105	PHE	0	-0.030	-0.018	22.347	0.013	0.013	0.000	0.000	0.000	0.000
108	A	106	ILE	0	0.015	-0.003	25.555	0.010	0.010	0.000	0.000	0.000	0.000
109	A	107	LYS	1	0.898	0.962	27.761	-0.089	-0.089	0.000	0.000	0.000	0.000
110	A	108	ALA	0	-0.013	0.005	22.534	0.002	0.002	0.000	0.000	0.000	0.000
111	A	109	LYS	1	0.762	0.876	24.304	-0.137	-0.137	0.000	0.000	0.000	0.000
112	A	110	MET	0	0.028	0.023	25.414	0.001	0.001	0.000	0.000	0.000	0.000
113	A	111	ALA	0	0.059	0.033	25.530	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	112	ASN	0	-0.057	-0.054	21.264	0.008	0.008	0.000	0.000	0.000	0.000
115	A	113	GLN	0	-0.021	0.001	24.194	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	114	MET	0	0.034	0.034	26.968	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	115	ALA	0	-0.044	-0.001	24.075	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	116	ILE	0	-0.053	-0.030	22.330	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	117	LEU	0	0.057	0.029	25.826	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	118	THR	0	-0.012	-0.008	28.079	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	119	ASN	0	-0.077	-0.040	24.265	0.007	0.007	0.000	0.000	0.000	0.000
122	A	120	LEU	0	0.006	0.011	27.009	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.054	0.030	29.637	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.924	0.957	27.250	-0.099	-0.099	0.000	0.000	0.000	0.000
125	A	123	ALA	0	-0.053	-0.031	29.261	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	124	ARG	1	0.939	0.978	30.105	-0.097	-0.097	0.000	0.000	0.000	0.000
127	A	125	LYS	1	0.852	0.931	34.706	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	126	ASP	-1	-0.828	-0.905	36.715	0.051	0.051	0.000	0.000	0.000	0.000
129	A	127	SER	0	0.011	0.007	35.461	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	128	ASN	0	-0.010	-0.010	37.382	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	129	PRO	0	0.092	0.037	38.548	0.003	0.003	0.000	0.000	0.000	0.000
132	A	130	GLU	-1	-0.851	-0.917	40.462	0.054	0.054	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.027	0.015	35.692	0.003	0.003	0.000	0.000	0.000	0.000
134	A	132	ALA	0	-0.040	-0.019	35.837	0.005	0.005	0.000	0.000	0.000	0.000
135	A	133	GLU	-1	-0.861	-0.918	36.830	0.055	0.055	0.000	0.000	0.000	0.000
136	A	134	SER	0	0.007	-0.010	38.564	0.000	0.000	0.000	0.000	0.000	0.000
137	A	135	LEU	0	-0.045	-0.021	32.002	0.004	0.004	0.000	0.000	0.000	0.000
138	A	136	LEU	0	-0.038	-0.026	34.104	0.004	0.004	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.867	0.927	36.158	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	138	ALA	0	0.059	0.041	35.178	0.000	0.000	0.000	0.000	0.000	0.000
141	A	139	LYS	1	0.862	0.924	30.882	-0.090	-0.090	0.000	0.000	0.000	0.000
142	A	140	LYS	1	0.969	0.980	34.055	-0.055	-0.055	0.000	0.000	0.000	0.000
143	A	141	GLU	-1	-0.837	-0.918	37.025	0.068	0.068	0.000	0.000	0.000	0.000
144	A	142	ILE	0	-0.022	-0.016	31.111	0.001	0.001	0.000	0.000	0.000	0.000
145	A	143	ASP	-1	-0.886	-0.959	33.818	0.081	0.081	0.000	0.000	0.000	0.000
146	A	144	ALA	0	-0.013	0.014	34.733	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	145	CYS	0	-0.067	-0.038	35.072	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	146	LEU	0	0.004	-0.004	30.556	0.002	0.002	0.000	0.000	0.000	0.000
149	A	147	ASN	0	-0.024	-0.033	34.105	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	148	GLU	-1	-0.924	-0.958	37.000	0.060	0.060	0.000	0.000	0.000	0.000
151	A	149	LEU	0	-0.051	-0.033	31.437	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	150	ASP	-1	-0.867	-0.950	33.601	0.080	0.080	0.000	0.000	0.000	0.000
153	A	151	GLY	0	0.002	0.020	35.871	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	152	VAL	0	-0.055	-0.018	36.973	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	153	GLU	-1	-0.871	-0.930	37.447	0.064	0.064	0.000	0.000	0.000	0.000
156	A	154	ALA	0	-0.038	-0.026	38.167	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	155	GLU	-1	-0.815	-0.897	38.111	0.046	0.046	0.000	0.000	0.000	0.000
158	A	156	MET	0	0.031	0.023	36.671	0.000	0.000	0.000	0.000	0.000	0.000
159	A	157	ILE	0	0.018	0.003	32.563	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.756	-0.865	35.678	0.063	0.063	0.000	0.000	0.000	0.000
161	A	159	LYS	1	0.823	0.901	38.330	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	160	VAL	0	0.026	0.010	36.879	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	161	ARG	1	0.830	0.923	33.388	-0.073	-0.073	0.000	0.000	0.000	0.000
164	A	162	GLU	-1	-0.851	-0.945	36.326	0.074	0.074	0.000	0.000	0.000	0.000
165	A	163	ARG	1	0.917	0.982	38.902	-0.055	-0.055	0.000	0.000	0.000	0.000
166	A	164	LEU	0	0.008	-0.002	32.834	0.002	0.002	0.000	0.000	0.000	0.000
167	A	165	LEU	0	0.004	0.000	32.580	0.006	0.006	0.000	0.000	0.000	0.000
168	A	166	GLY	0	0.007	0.017	35.196	0.002	0.002	0.000	0.000	0.000	0.000
169	A	167	ILE	0	-0.007	-0.006	35.476	0.002	0.002	0.000	0.000	0.000	0.000
170	A	168	GLU	-1	-0.802	-0.895	30.150	0.123	0.123	0.000	0.000	0.000	0.000
171	A	169	GLY	0	0.005	0.007	33.110	0.005	0.005	0.000	0.000	0.000	0.000
172	A	170	LYS	1	0.867	0.928	35.172	-0.068	-0.068	0.000	0.000	0.000	0.000
173	A	171	ALA	0	0.051	0.030	32.723	0.000	0.000	0.000	0.000	0.000	0.000
174	A	172	SER	0	-0.027	-0.036	31.037	0.006	0.006	0.000	0.000	0.000	0.000
175	A	173	LYS	1	0.773	0.875	32.429	-0.073	-0.073	0.000	0.000	0.000	0.000
176	A	174	HIS	0	0.062	0.032	35.498	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	175	TYR	0	-0.050	-0.052	25.840	0.001	0.001	0.000	0.000	0.000	0.000
178	A	176	TRP	0	0.002	-0.036	26.584	0.002	0.002	0.000	0.000	0.000	0.000
179	A	177	ASP	-1	-0.752	-0.835	32.817	0.077	0.077	0.000	0.000	0.000	0.000
180	A	178	ALA	0	0.031	0.023	33.169	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	179	ILE	0	-0.059	-0.032	28.283	0.001	0.001	0.000	0.000	0.000	0.000
182	A	180	SER	0	-0.084	-0.057	31.969	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	181	LEU	0	0.028	0.021	34.709	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	182	VAL	0	-0.086	-0.041	30.316	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	183	ILE	0	-0.103	-0.045	29.919	0.003	0.003	0.000	0.000	0.000	0.000
186	A	184	PRO	0	-0.003	0.007	32.671	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	185	GLU	-1	-0.824	-0.924	35.739	0.066	0.066	0.000	0.000	0.000	0.000
188	A	186	GLU	-1	-0.812	-0.902	35.878	0.074	0.074	0.000	0.000	0.000	0.000
189	A	187	TYR	0	-0.108	-0.094	30.130	0.001	0.001	0.000	0.000	0.000	0.000
190	A	188	ARG	1	0.834	0.909	35.131	-0.072	-0.072	0.000	0.000	0.000	0.000
191	A	189	PHE	0	-0.032	-0.013	31.398	0.004	0.004	0.000	0.000	0.000	0.000
192	A	190	ASN	0	0.048	0.017	35.189	0.000	0.000	0.000	0.000	0.000	0.000
193	A	191	GLY	0	0.074	0.031	35.104	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	192	ARG	1	0.806	0.916	27.256	-0.140	-0.140	0.000	0.000	0.000	0.000
195	A	193	ARG	1	0.821	0.894	32.225	-0.091	-0.091	0.000	0.000	0.000	0.000
196	A	194	GLY	0	-0.057	-0.023	31.720	0.004	0.004	0.000	0.000	0.000	0.000
197	A	195	ILE	0	-0.024	0.005	25.385	0.004	0.004	0.000	0.000	0.000	0.000
198	A	196	GLU	-1	-0.790	-0.924	24.508	0.172	0.172	0.000	0.000	0.000	0.000
199	A	197	ILE	0	-0.039	0.005	28.869	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.054	0.031	30.849	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	199	SER	0	0.003	0.010	33.007	0.003	0.003	0.000	0.000	0.000	0.000
202	A	200	PRO	0	-0.001	0.000	31.646	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	201	ARG	1	0.998	0.984	33.559	-0.093	-0.093	0.000	0.000	0.000	0.000
204	A	202	TYR	0	0.054	0.016	31.632	0.006	0.006	0.000	0.000	0.000	0.000
205	A	203	ALA	0	0.016	0.022	31.291	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	204	LYS	1	0.935	0.964	33.410	-0.071	-0.071	0.000	0.000	0.000	0.000
207	A	205	ASP	-1	-0.742	-0.836	33.470	0.091	0.091	0.000	0.000	0.000	0.000
208	A	206	ILE	0	0.120	0.030	29.206	0.007	0.007	0.000	0.000	0.000	0.000
209	A	207	VAL	0	0.043	0.038	28.723	0.011	0.011	0.000	0.000	0.000	0.000
210	A	208	ASN	0	-0.009	-0.027	28.152	0.018	0.018	0.000	0.000	0.000	0.000
211	A	209	ALA	0	-0.013	0.008	28.532	0.008	0.008	0.000	0.000	0.000	0.000
212	A	210	MET	0	-0.019	-0.007	24.267	0.008	0.008	0.000	0.000	0.000	0.000
213	A	211	LEU	0	-0.023	-0.008	23.746	0.021	0.021	0.000	0.000	0.000	0.000
214	A	212	ASN	0	0.013	0.013	24.133	0.016	0.016	0.000	0.000	0.000	0.000
215	A	213	TYR	0	0.048	0.037	19.700	0.007	0.007	0.000	0.000	0.000	0.000
216	A	214	GLY	0	0.023	-0.009	19.712	0.023	0.023	0.000	0.000	0.000	0.000
217	A	215	TYR	0	-0.089	-0.104	19.328	0.028	0.028	0.000	0.000	0.000	0.000
218	A	216	SER	0	0.026	0.003	20.984	0.010	0.010	0.000	0.000	0.000	0.000
219	A	217	ILE	0	-0.019	-0.002	15.276	0.022	0.022	0.000	0.000	0.000	0.000
220	A	218	LEU	0	-0.037	-0.016	15.411	0.051	0.051	0.000	0.000	0.000	0.000
221	A	219	LEU	0	0.054	0.026	16.918	0.022	0.022	0.000	0.000	0.000	0.000
222	A	220	ALA	0	0.033	0.020	16.587	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	221	GLU	-1	-0.798	-0.881	9.708	1.182	1.182	0.000	0.000	0.000	0.000
224	A	222	CYS	0	-0.069	-0.041	13.735	0.015	0.015	0.000	0.000	0.000	0.000
225	A	223	VAL	0	0.035	0.022	16.217	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	224	LYS	1	0.853	0.923	8.293	-0.887	-0.887	0.000	0.000	0.000	0.000
227	A	225	ALA	0	-0.052	-0.032	12.870	-0.029	-0.029	0.000	0.000	0.000	0.000
228	A	226	VAL	0	0.008	-0.009	13.758	-0.038	-0.038	0.000	0.000	0.000	0.000
229	A	227	GLU	-1	-0.793	-0.880	16.350	0.120	0.120	0.000	0.000	0.000	0.000
230	A	228	LEU	0	-0.084	-0.048	11.003	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	229	ALA	0	-0.042	-0.006	14.441	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	230	GLY	0	-0.007	-0.019	16.523	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	231	LEU	0	0.006	0.013	19.092	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	232	ASP	-1	-0.828	-0.895	21.210	0.085	0.085	0.000	0.000	0.000	0.000
235	A	233	PRO	0	0.003	-0.008	20.375	0.004	0.004	0.000	0.000	0.000	0.000
236	A	234	TYR	0	0.023	-0.004	22.750	0.010	0.010	0.000	0.000	0.000	0.000
237	A	235	ALA	0	-0.014	0.026	26.164	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	236	GLY	0	-0.009	-0.010	26.625	0.005	0.005	0.000	0.000	0.000	0.000
239	A	237	PHE	0	-0.015	-0.019	25.801	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	238	LEU	0	-0.008	-0.011	28.312	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	239	HIS	1	0.809	0.884	27.250	-0.132	-0.132	0.000	0.000	0.000	0.000
242	A	240	VAL	0	0.005	0.017	29.847	0.005	0.005	0.000	0.000	0.000	0.000
243	A	241	ASP	-1	-0.796	-0.921	31.405	0.091	0.091	0.000	0.000	0.000	0.000
244	A	242	VAL	0	0.009	0.011	33.323	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	243	SER	0	-0.100	-0.054	32.077	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	244	GLY	0	0.002	0.012	31.207	0.001	0.001	0.000	0.000	0.000	0.000
247	A	245	ARG	1	0.939	0.973	26.824	-0.119	-0.119	0.000	0.000	0.000	0.000
248	A	246	SER	0	0.008	0.005	23.050	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	247	SER	0	0.050	0.010	24.266	0.014	0.014	0.000	0.000	0.000	0.000
250	A	248	LEU	0	0.013	0.017	22.093	0.007	0.007	0.000	0.000	0.000	0.000
251	A	249	ALA	0	-0.027	-0.008	19.730	0.015	0.015	0.000	0.000	0.000	0.000
252	A	250	ILE	0	-0.008	-0.009	21.006	0.022	0.022	0.000	0.000	0.000	0.000
253	A	251	ASP	-1	-0.760	-0.866	23.641	0.132	0.132	0.000	0.000	0.000	0.000
254	A	252	LEU	0	-0.014	0.000	16.580	0.005	0.005	0.000	0.000	0.000	0.000
255	A	253	MET	0	-0.017	-0.005	19.353	0.033	0.033	0.000	0.000	0.000	0.000
256	A	254	GLU	-1	-0.796	-0.859	20.414	0.170	0.170	0.000	0.000	0.000	0.000
257	A	255	ASN	0	-0.044	-0.026	18.999	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	256	PHE	0	0.004	-0.007	15.576	0.022	0.022	0.000	0.000	0.000	0.000
259	A	257	ARG	1	0.812	0.915	18.284	-0.170	-0.170	0.000	0.000	0.000	0.000
260	A	258	GLN	0	0.041	0.003	20.673	0.011	0.011	0.000	0.000	0.000	0.000
261	A	259	GLN	0	0.009	-0.012	17.250	0.012	0.012	0.000	0.000	0.000	0.000
262	A	260	VAL	0	0.000	0.008	14.260	0.023	0.023	0.000	0.000	0.000	0.000
263	A	261	VAL	0	0.042	0.019	16.650	0.006	0.006	0.000	0.000	0.000	0.000
264	A	262	ASP	-1	-0.702	-0.787	19.485	0.180	0.180	0.000	0.000	0.000	0.000
265	A	263	ARG	1	0.883	0.937	18.437	-0.258	-0.258	0.000	0.000	0.000	0.000
266	A	264	VAL	0	-0.013	0.007	16.646	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	265	VAL	0	0.041	0.013	19.882	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	266	LEU	0	0.019	0.002	23.206	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	267	ARG	1	0.826	0.920	16.125	-0.300	-0.300	0.000	0.000	0.000	0.000
270	A	268	LEU	0	-0.005	-0.003	20.555	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	269	ILE	0	0.016	0.010	24.115	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	270	SER	0	-0.101	-0.051	25.898	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	271	TYR	0	-0.009	-0.008	24.380	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	272	ARG	1	0.848	0.932	27.827	-0.088	-0.088	0.000	0.000	0.000	0.000
275	A	273	GLN	0	-0.016	-0.008	22.776	0.006	0.006	0.000	0.000	0.000	0.000
276	A	274	ILE	0	-0.013	0.004	23.475	0.004	0.004	0.000	0.000	0.000	0.000
277	A	275	LYS	1	0.898	0.968	27.653	-0.082	-0.082	0.000	0.000	0.000	0.000
278	A	276	PRO	0	0.051	0.020	31.411	0.004	0.004	0.000	0.000	0.000	0.000
279	A	277	GLU	-1	-0.867	-0.947	34.069	0.071	0.071	0.000	0.000	0.000	0.000
280	A	278	ASP	-1	-0.846	-0.918	29.587	0.096	0.096	0.000	0.000	0.000	0.000
281	A	279	CYS	0	-0.116	-0.050	31.055	0.006	0.006	0.000	0.000	0.000	0.000
282	A	280	GLU	-1	-0.767	-0.869	31.799	0.069	0.069	0.000	0.000	0.000	0.000
283	A	281	LYS	1	0.877	0.932	34.296	-0.052	-0.052	0.000	0.000	0.000	0.000
284	A	282	ARG	1	0.880	0.934	32.651	-0.073	-0.073	0.000	0.000	0.000	0.000
285	A	283	ASN	0	0.039	0.015	34.702	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	284	MET	0	0.011	0.010	38.020	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	285	VAL	0	-0.050	-0.036	33.359	0.001	0.001	0.000	0.000	0.000	0.000
288	A	287	GLN	0	-0.049	-0.033	29.460	0.001	0.001	0.000	0.000	0.000	0.000
289	A	288	LEU	0	0.004	-0.006	24.640	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	289	SER	0	0.080	0.057	28.430	0.000	0.000	0.000	0.000	0.000	0.000
291	A	290	ASP	-1	-0.827	-0.922	26.175	0.105	0.105	0.000	0.000	0.000	0.000
292	A	291	ASN	0	-0.014	-0.011	24.497	0.012	0.012	0.000	0.000	0.000	0.000
293	A	292	ALA	0	0.068	0.046	23.745	0.014	0.014	0.000	0.000	0.000	0.000
294	A	293	ARG	1	0.749	0.858	22.000	-0.114	-0.114	0.000	0.000	0.000	0.000
295	A	294	ARG	1	0.897	0.937	20.125	-0.079	-0.079	0.000	0.000	0.000	0.000
296	A	295	LEU	0	0.021	0.024	18.827	0.032	0.032	0.000	0.000	0.000	0.000
297	A	296	LEU	0	0.015	0.021	18.794	0.033	0.033	0.000	0.000	0.000	0.000
298	A	297	LEU	0	-0.003	0.003	15.947	0.041	0.041	0.000	0.000	0.000	0.000
299	A	298	ALA	0	0.004	-0.005	14.421	0.077	0.077	0.000	0.000	0.000	0.000
300	A	299	SER	0	-0.019	-0.020	13.785	0.065	0.065	0.000	0.000	0.000	0.000
301	A	300	LEU	0	-0.018	0.002	14.620	0.049	0.049	0.000	0.000	0.000	0.000
302	A	301	LEU	0	0.002	-0.005	10.631	0.109	0.109	0.000	0.000	0.000	0.000
303	A	302	GLU	-1	-0.847	-0.904	9.810	0.703	0.703	0.000	0.000	0.000	0.000
304	A	303	ARG	1	0.840	0.920	10.324	-0.326	-0.326	0.000	0.000	0.000	0.000
305	A	304	LEU	0	-0.040	-0.008	9.723	0.027	0.027	0.000	0.000	0.000	0.000
306	A	305	ASP	-1	-0.770	-0.862	5.646	4.099	4.099	0.000	0.000	0.000	0.000
307	A	306	SER	0	-0.069	-0.019	6.576	-0.156	-0.156	0.000	0.000	0.000	0.000
308	A	307	LYS	1	0.932	0.942	6.778	-0.068	-0.068	0.000	0.000	0.000	0.000
309	A	308	THR	0	0.017	0.016	9.515	-0.073	-0.073	0.000	0.000	0.000	0.000
310	A	309	GLN	0	0.014	0.008	12.394	0.005	0.005	0.000	0.000	0.000	0.000
311	A	310	TYR	0	-0.045	-0.056	13.877	0.000	0.000	0.000	0.000	0.000	0.000
312	A	311	ARG	1	0.824	0.892	14.982	-0.182	-0.182	0.000	0.000	0.000	0.000
313	A	312	GLY	0	0.039	0.029	17.177	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	313	ARG	1	0.944	0.987	9.348	-0.136	-0.136	0.000	0.000	0.000	0.000
315	A	314	ASN	0	0.037	0.015	10.823	0.052	0.052	0.000	0.000	0.000	0.000
316	A	315	LEU	0	-0.045	-0.027	8.239	-0.030	-0.030	0.000	0.000	0.000	0.000
317	A	316	ALA	0	0.043	0.025	5.382	-0.052	-0.052	0.000	0.000	0.000	0.000
318	A	317	TYR	0	0.065	0.010	7.359	-0.107	-0.107	0.000	0.000	0.000	0.000
319	A	318	SER	0	0.041	0.028	6.360	-0.129	-0.129	0.000	0.000	0.000	0.000
320	A	319	SER	0	-0.043	-0.026	5.774	-0.266	-0.266	0.000	0.000	0.000	0.000
321	A	320	ILE	0	-0.027	-0.010	8.194	-0.189	-0.189	0.000	0.000	0.000	0.000
322	A	321	ILE	0	0.042	0.026	11.463	-0.082	-0.082	0.000	0.000	0.000	0.000
323	A	322	LEU	0	-0.017	-0.015	7.903	-0.099	-0.099	0.000	0.000	0.000	0.000
324	A	323	LEU	0	-0.094	-0.044	11.795	-0.087	-0.087	0.000	0.000	0.000	0.000
325	A	324	HIS	0	0.073	0.047	13.389	-0.040	-0.040	0.000	0.000	0.000	0.000
326	A	325	ALA	0	0.032	0.030	15.003	-0.037	-0.037	0.000	0.000	0.000	0.000
327	A	326	ARG	1	0.950	0.960	10.530	-0.290	-0.290	0.000	0.000	0.000	0.000
328	A	327	ASP	-1	-0.771	-0.847	16.656	0.153	0.153	0.000	0.000	0.000	0.000
329	A	328	VAL	0	0.002	0.007	19.186	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	329	VAL	0	-0.043	-0.025	19.183	-0.018	-0.018	0.000	0.000	0.000	0.000
331	A	330	ALA	0	0.006	0.001	20.450	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	331	PHE	0	-0.018	-0.004	22.245	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.045	-0.016	23.921	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	333	ARG	1	0.838	0.915	22.941	-0.055	-0.055	0.000	0.000	0.000	0.000
335	A	334	GLY	0	-0.005	0.013	26.762	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	335	GLU	-1	-0.922	-0.968	23.195	0.046	0.046	0.000	0.000	0.000	0.000
337	A	336	ARG	1	0.807	0.867	20.360	-0.123	-0.123	0.000	0.000	0.000	0.000
338	A	337	ARG	1	0.939	0.982	24.999	-0.071	-0.071	0.000	0.000	0.000	0.000
339	A	338	TYR	0	0.031	0.018	19.969	0.006	0.006	0.000	0.000	0.000	0.000
340	A	339	GLU	-1	-0.763	-0.864	21.432	0.125	0.125	0.000	0.000	0.000	0.000
341	A	340	GLY	0	0.034	0.028	21.794	0.016	0.016	0.000	0.000	0.000	0.000
342	A	341	PHE	0	-0.080	-0.046	15.832	0.009	0.009	0.000	0.000	0.000	0.000
343	A	342	VAL	0	0.065	0.019	19.844	0.001	0.001	0.000	0.000	0.000	0.000
344	A	343	GLN	0	-0.040	0.005	16.622	0.007	0.007	0.000	0.000	0.000	0.000
345	A	344	LYS	1	0.904	0.952	19.991	-0.195	-0.195	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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