FMO DATABASE

FMODB ID: 3N2LL

Calculation Name: 1TD6-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TD6

Chain ID: A

ChEMBL ID:

UniProt ID: P75455

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	288
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4284792.685276
FMO2-HF: Nuclear repulsion	4170827.033766
FMO2-HF: Total energy	-113965.65151
FMO2-MP2: Total energy	-114307.827848

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:4:ACE )

Summations of interaction energy for fragment #1(A:4:ACE )

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.
5.766	-1.817	16.985	-4.435	-4.967	-0.025

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.034

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	6	ASN	0	0.011	-0.010	3.641	1.139	1.730	0.008	-0.006	-0.593	-0.001
4	A	7	GLN	0	0.006	-0.007	6.179	0.469	0.469	0.000	0.000	0.000	0.000
5	A	8	PHE	0	-0.009	0.007	9.880	0.046	0.046	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.008	-0.002	13.363	0.052	0.052	0.000	0.000	0.000	0.000
7	A	10	ASN	0	-0.008	0.002	11.322	0.064	0.064	0.000	0.000	0.000	0.000
8	A	11	HIS	0	0.013	-0.020	14.241	0.022	0.022	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.002	0.048	17.169	0.011	0.011	0.000	0.000	0.000	0.000
10	A	13	SER	0	-0.016	-0.026	20.255	0.024	0.024	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.036	-0.023	21.996	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.051	-0.005	21.047	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.837	0.934	15.657	0.318	0.318	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.921	0.953	20.237	0.115	0.115	0.000	0.000	0.000	0.000
15	A	18	HIS	0	-0.034	-0.020	20.269	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.008	-0.009	19.148	0.018	0.018	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.011	0.011	20.140	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	21	SER	0	-0.067	-0.051	21.217	0.010	0.010	0.000	0.000	0.000	0.000
19	A	22	TYR	0	0.029	-0.070	14.814	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.859	0.943	19.532	0.032	0.032	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.787	-0.874	22.624	-0.076	-0.076	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.016	0.022	15.297	0.001	0.001	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.944	0.960	19.247	0.019	0.019	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.947	-0.968	20.144	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.007	-0.001	21.240	0.002	0.002	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.009	0.015	14.762	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	30	ASN	0	0.016	-0.018	20.245	0.013	0.013	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.941	-0.979	22.521	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.015	-0.008	20.449	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	33	HIS	0	0.074	0.032	21.485	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.877	0.941	23.206	0.018	0.018	0.000	0.000	0.000	0.000
32	A	35	HIS	0	-0.035	-0.019	25.946	0.003	0.003	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.096	-0.048	23.235	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.027	0.036	23.212	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.826	-0.912	21.505	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.928	-0.967	21.123	0.041	0.041	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.001	0.001	16.183	0.011	0.011	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.042	-0.028	17.083	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.022	-0.007	18.534	0.001	0.001	0.000	0.000	0.000	0.000
40	A	43	PHE	0	-0.025	-0.011	12.337	0.007	0.007	0.000	0.000	0.000	0.000
41	A	44	PHE	0	0.076	0.010	10.635	0.014	0.014	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.003	0.023	13.660	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	46	HIS	0	-0.003	-0.005	14.735	0.031	0.031	0.000	0.000	0.000	0.000
44	A	47	GLN	0	-0.042	-0.036	9.257	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	48	PHE	0	-0.048	-0.029	11.547	0.007	0.007	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.903	-0.968	12.904	0.025	0.025	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.893	0.966	11.520	-0.195	-0.195	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.038	0.024	8.786	0.018	0.018	0.000	0.000	0.000	0.000
49	A	52	MET	0	-0.044	-0.025	11.487	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.953	-0.963	15.041	0.090	0.090	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.039	0.010	10.362	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	55	VAL	0	-0.042	-0.014	13.229	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.855	0.932	15.357	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	57	GLN	0	-0.055	-0.026	17.057	0.001	0.001	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.906	0.958	17.340	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.827	-0.841	12.912	0.262	0.262	0.000	0.000	0.000	0.000
57	A	60	PHE	0	0.044	-0.007	12.392	0.032	0.032	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.957	0.987	9.644	-0.127	-0.127	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.019	-0.061	8.542	0.061	0.061	0.000	0.000	0.000	0.000
60	A	63	ALA	0	-0.041	-0.019	7.510	0.109	0.109	0.000	0.000	0.000	0.000
61	A	64	GLN	0	-0.093	-0.060	6.884	0.037	0.037	0.000	0.000	0.000	0.000
62	A	65	SER	0	0.006	0.006	3.856	-0.366	-0.331	0.003	-0.042	0.005	0.000
63	A	66	ARG	1	0.907	0.942	2.579	-3.373	-2.292	0.887	-0.758	-1.211	-0.008
64	A	67	CYS	0	-0.050	0.000	4.881	-0.188	-0.160	0.000	-0.011	-0.016	0.000
65	A	68	GLU	-1	-0.904	-0.963	2.943	-1.898	-1.491	0.167	-0.191	-0.384	-0.001
66	A	69	GLU	-1	-0.863	-0.903	1.976	6.668	0.228	15.215	-6.222	-2.553	-0.015
67	A	70	GLU	-1	-0.935	-0.955	2.808	3.400	0.048	0.705	2.827	-0.180	0.000
68	A	71	LEU	0	-0.086	-0.060	5.898	0.112	0.112	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.018	0.021	4.476	-0.054	0.013	0.000	-0.032	-0.035	0.000
70	A	73	ALA	0	-0.021	0.020	6.534	0.287	0.287	0.000	0.000	0.000	0.000
71	A	74	PRO	0	0.062	0.034	8.621	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.054	-0.039	11.292	0.031	0.031	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.027	0.010	9.775	0.038	0.038	0.000	0.000	0.000	0.000
74	A	77	PRO	0	-0.050	-0.013	13.109	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	78	LYS	1	1.067	0.998	15.764	0.110	0.110	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.019	-0.011	16.910	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.009	0.004	14.662	0.002	0.002	0.000	0.000	0.000	0.000
78	A	81	VAL	0	0.055	0.041	12.030	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	82	SER	0	0.039	0.013	12.956	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	83	PHE	0	-0.055	-0.024	14.927	0.002	0.002	0.000	0.000	0.000	0.000
81	A	84	PHE	0	0.082	0.027	9.253	0.016	0.016	0.000	0.000	0.000	0.000
82	A	85	GLN	0	0.068	0.037	11.024	0.037	0.037	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.030	-0.027	12.012	0.017	0.017	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.008	-0.005	10.594	0.032	0.032	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.028	0.010	7.408	0.083	0.083	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.039	0.034	10.661	0.023	0.023	0.000	0.000	0.000	0.000
87	A	90	LEU	0	-0.029	-0.007	14.064	0.033	0.033	0.000	0.000	0.000	0.000
88	A	91	VAL	0	0.050	0.030	10.299	0.033	0.033	0.000	0.000	0.000	0.000
89	A	92	ASN	0	0.080	0.042	10.411	0.080	0.080	0.000	0.000	0.000	0.000
90	A	93	HIS	0	-0.018	-0.001	13.468	0.031	0.031	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.819	-0.869	16.022	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.043	-0.012	11.857	0.027	0.027	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.021	-0.022	15.706	0.020	0.020	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.845	-0.903	18.023	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	98	GLN	0	-0.020	-0.007	17.551	0.002	0.002	0.000	0.000	0.000	0.000
96	A	99	GLN	0	-0.062	-0.031	15.278	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	100	ASN	0	-0.077	-0.036	20.081	0.005	0.005	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.095	0.052	23.092	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.040	-0.019	25.417	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.028	-0.035	21.898	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.005	0.029	25.808	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.052	-0.018	26.629	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.014	-0.014	28.223	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	PRO	0	-0.011	0.002	29.209	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.104	0.032	28.227	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	109	ALA	0	-0.031	-0.017	29.084	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.972	0.976	31.185	0.045	0.045	0.000	0.000	0.000	0.000
108	A	111	ILE	0	0.015	0.018	24.693	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	ILE	0	0.015	0.000	26.418	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.968	-0.978	27.713	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.028	-0.011	25.940	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.033	-0.018	22.463	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.008	0.004	24.518	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	117	GLN	0	0.033	0.004	27.256	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.919	-0.909	25.029	-0.053	-0.053	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.013	-0.063	25.338	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.007	0.039	22.948	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	121	ASN	0	-0.043	-0.030	20.961	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.815	0.896	20.444	0.070	0.070	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.102	0.059	20.108	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.007	-0.013	14.709	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.034	-0.021	17.392	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.020	0.023	18.885	0.010	0.010	0.000	0.000	0.000	0.000
124	A	127	HIS	0	-0.019	-0.030	14.943	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	128	TYR	0	-0.068	-0.054	17.821	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	129	LEU	0	-0.031	-0.040	19.867	0.015	0.015	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.011	0.017	16.383	0.009	0.009	0.000	0.000	0.000	0.000
128	A	131	PRO	0	-0.009	0.001	17.930	0.009	0.009	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.876	0.982	20.175	0.101	0.101	0.000	0.000	0.000	0.000
130	A	133	THR	0	0.053	0.007	23.828	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	134	LYS	1	1.007	0.972	26.000	0.099	0.099	0.000	0.000	0.000	0.000
132	A	135	ALA	0	-0.024	-0.002	28.023	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	PHE	0	-0.075	-0.033	27.307	0.005	0.005	0.000	0.000	0.000	0.000
134	A	137	VAL	0	0.023	0.011	26.258	0.004	0.004	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.919	0.964	29.553	0.058	0.058	0.000	0.000	0.000	0.000
136	A	139	PRO	0	0.156	0.051	31.756	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	140	HIS	0	0.009	0.011	32.995	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	141	LEU	0	-0.067	-0.038	30.885	0.002	0.002	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.088	0.066	28.222	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	GLN	0	0.022	0.001	30.913	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.892	0.943	31.425	0.065	0.065	0.000	0.000	0.000	0.000
142	A	145	LEU	0	0.019	0.004	25.970	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	GLN	0	0.064	0.045	28.585	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	147	PHE	0	-0.013	-0.005	29.464	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	148	VAL	0	0.035	0.042	24.369	0.000	0.000	0.000	0.000	0.000	0.000
146	A	149	LEU	0	0.012	0.002	24.056	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.096	-0.054	27.251	0.002	0.002	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.788	-0.874	27.997	-0.083	-0.083	0.000	0.000	0.000	0.000
149	A	152	SER	0	-0.064	-0.053	28.569	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.882	-0.925	29.231	-0.074	-0.074	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.113	-0.031	22.822	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	155	LEU	0	0.022	0.004	19.086	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.742	-0.871	21.794	-0.153	-0.153	0.000	0.000	0.000	0.000
154	A	157	LEU	0	0.049	0.039	13.879	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.910	0.963	17.766	0.137	0.137	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.836	0.902	19.237	0.124	0.124	0.000	0.000	0.000	0.000
157	A	160	PHE	0	0.014	0.024	15.980	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	SER	0	0.029	0.009	15.414	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	162	PHE	0	-0.020	-0.018	17.259	0.003	0.003	0.000	0.000	0.000	0.000
160	A	163	PHE	0	0.029	-0.005	20.128	0.014	0.014	0.000	0.000	0.000	0.000
161	A	164	GLN	0	0.025	0.007	17.086	0.035	0.035	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.025	-0.003	17.815	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.010	-0.017	19.050	0.020	0.020	0.000	0.000	0.000	0.000
164	A	167	ASN	0	-0.025	0.003	20.768	0.036	0.036	0.000	0.000	0.000	0.000
165	A	168	GLN	0	0.058	0.021	17.791	0.030	0.030	0.000	0.000	0.000	0.000
166	A	169	ILE	0	-0.058	-0.027	21.194	0.013	0.013	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.025	-0.002	23.143	0.013	0.013	0.000	0.000	0.000	0.000
168	A	171	GLY	0	-0.013	-0.009	26.213	0.005	0.005	0.000	0.000	0.000	0.000
169	A	172	PHE	0	-0.036	-0.029	25.951	0.010	0.010	0.000	0.000	0.000	0.000
170	A	173	GLN	0	-0.037	-0.020	27.649	0.005	0.005	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.020	0.022	28.735	0.008	0.008	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.979	-0.982	30.491	-0.077	-0.077	0.000	0.000	0.000	0.000
173	A	176	GLN	0	-0.016	-0.017	30.635	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.059	-0.035	28.524	0.002	0.002	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.865	-0.932	31.077	-0.084	-0.084	0.000	0.000	0.000	0.000
176	A	179	TYR	0	0.020	-0.007	23.254	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	180	PHE	0	-0.023	-0.014	28.840	0.006	0.006	0.000	0.000	0.000	0.000
178	A	181	ASN	0	0.004	0.023	24.928	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	SER	0	-0.022	-0.041	26.782	0.011	0.011	0.000	0.000	0.000	0.000
180	A	183	LYS	1	0.807	0.886	24.771	0.131	0.131	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.041	-0.020	28.156	0.007	0.007	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.902	0.966	30.800	0.076	0.076	0.000	0.000	0.000	0.000
183	A	186	GLN	0	-0.012	-0.009	32.119	0.007	0.007	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.901	0.958	31.708	0.067	0.067	0.000	0.000	0.000	0.000
185	A	188	PHE	0	-0.034	-0.020	30.168	0.004	0.004	0.000	0.000	0.000	0.000
186	A	189	THR	0	0.019	0.011	32.032	0.000	0.000	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.056	-0.029	26.310	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	191	THR	0	0.012	0.012	29.453	0.006	0.006	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.021	0.003	24.812	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.012	-0.004	24.526	0.011	0.011	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.945	-0.971	25.548	-0.106	-0.106	0.000	0.000	0.000	0.000
192	A	195	PHE	0	-0.020	-0.035	23.710	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.863	-0.908	16.705	-0.324	-0.324	0.000	0.000	0.000	0.000
194	A	197	ILE	0	-0.011	-0.025	16.814	0.010	0.010	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.019	-0.006	20.649	0.017	0.017	0.000	0.000	0.000	0.000
196	A	199	GLN	0	0.021	0.019	22.179	0.003	0.003	0.000	0.000	0.000	0.000
197	A	200	GLN	0	0.005	-0.004	25.603	0.004	0.004	0.000	0.000	0.000	0.000
198	A	201	PRO	0	0.008	-0.014	28.301	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.865	-0.925	29.449	-0.091	-0.091	0.000	0.000	0.000	0.000
200	A	203	ALA	0	-0.059	-0.001	25.999	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.907	0.968	23.564	0.160	0.160	0.000	0.000	0.000	0.000
202	A	205	ALA	0	0.044	0.030	25.135	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	206	TYR	0	-0.019	-0.035	25.294	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	207	PHE	0	0.013	-0.008	20.869	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	GLU	-1	-0.937	-0.945	22.334	-0.133	-0.133	0.000	0.000	0.000	0.000
206	A	209	GLN	0	-0.031	-0.033	23.616	0.002	0.002	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.036	-0.016	21.948	0.007	0.007	0.000	0.000	0.000	0.000
208	A	211	ILE	0	0.048	0.020	18.298	0.003	0.003	0.000	0.000	0.000	0.000
209	A	212	THR	0	0.001	0.000	20.645	0.007	0.007	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.016	-0.021	23.043	0.010	0.010	0.000	0.000	0.000	0.000
211	A	214	ILE	0	-0.021	0.001	17.443	0.017	0.017	0.000	0.000	0.000	0.000
212	A	215	GLN	0	0.000	0.006	18.780	0.014	0.014	0.000	0.000	0.000	0.000
213	A	216	GLN	0	-0.028	-0.021	20.489	0.016	0.016	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.080	-0.042	23.459	0.012	0.012	0.000	0.000	0.000	0.000
215	A	218	PHE	0	-0.013	0.002	19.094	0.010	0.010	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.010	0.001	19.869	0.002	0.002	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.902	0.946	21.586	0.026	0.026	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.911	-0.955	19.204	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	222	PRO	0	0.061	0.032	14.878	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	223	VAL	0	0.030	0.012	12.645	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	224	ASN	0	-0.001	-0.013	13.754	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	225	ALA	0	0.002	0.003	15.454	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.900	-0.943	9.654	-0.324	-0.324	0.000	0.000	0.000	0.000
224	A	227	PHE	0	0.001	0.000	11.596	-0.049	-0.049	0.000	0.000	0.000	0.000
225	A	228	ALA	0	-0.004	-0.003	13.846	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	229	ASN	0	-0.024	-0.031	12.996	0.022	0.022	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.903	-0.931	9.518	-0.734	-0.734	0.000	0.000	0.000	0.000
228	A	231	ILE	0	-0.056	-0.029	13.392	0.010	0.010	0.000	0.000	0.000	0.000
229	A	232	ILE	0	-0.031	-0.022	16.943	0.015	0.015	0.000	0.000	0.000	0.000
230	A	233	ASP	-1	-0.739	-0.885	12.388	-0.543	-0.543	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.007	0.015	15.658	0.020	0.020	0.000	0.000	0.000	0.000
232	A	235	PHE	0	-0.070	-0.038	17.364	0.034	0.034	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.016	0.003	17.546	0.020	0.020	0.000	0.000	0.000	0.000
234	A	237	VAL	0	0.018	0.009	15.854	0.018	0.018	0.000	0.000	0.000	0.000
235	A	238	SER	0	-0.055	-0.047	19.141	0.025	0.025	0.000	0.000	0.000	0.000
236	A	239	TYR	0	-0.079	-0.074	21.872	0.028	0.028	0.000	0.000	0.000	0.000
237	A	240	PHE	0	0.033	0.003	21.584	0.011	0.011	0.000	0.000	0.000	0.000
238	A	241	PRO	0	-0.060	0.016	23.046	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.008	-0.045	26.188	0.004	0.004	0.000	0.000	0.000	0.000
240	A	243	HIS	0	0.061	0.003	25.406	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	244	PRO	0	-0.028	0.006	24.750	0.010	0.010	0.000	0.000	0.000	0.000
242	A	245	PRO	0	0.009	0.022	27.614	0.004	0.004	0.000	0.000	0.000	0.000
243	A	246	VAL	0	-0.007	-0.021	28.372	0.007	0.007	0.000	0.000	0.000	0.000
244	A	247	PRO	0	0.013	0.014	30.160	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	248	LEU	0	0.068	0.053	26.884	0.003	0.003	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.013	-0.003	27.844	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	250	GLN	0	-0.049	-0.030	29.069	0.007	0.007	0.000	0.000	0.000	0.000
248	A	251	LEU	0	0.010	0.019	23.919	0.003	0.003	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.029	0.010	24.129	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	253	ALA	0	-0.003	0.011	24.664	0.002	0.002	0.000	0.000	0.000	0.000
251	A	254	LYS	1	0.859	0.920	26.196	0.055	0.055	0.000	0.000	0.000	0.000
252	A	255	ILE	0	0.037	0.028	19.962	0.003	0.003	0.000	0.000	0.000	0.000
253	A	256	TYR	0	-0.003	0.005	21.549	0.002	0.002	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.878	-0.947	23.253	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	258	TYR	0	-0.007	-0.021	19.043	0.011	0.011	0.000	0.000	0.000	0.000
256	A	259	VAL	0	0.015	0.007	18.111	0.007	0.007	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.026	-0.022	20.268	0.015	0.015	0.000	0.000	0.000	0.000
258	A	261	GLN	0	-0.074	-0.037	22.726	0.005	0.005	0.000	0.000	0.000	0.000
259	A	262	ILE	0	0.023	0.013	19.013	0.008	0.008	0.000	0.000	0.000	0.000
260	A	263	VAL	0	-0.075	0.010	18.850	0.015	0.015	0.000	0.000	0.000	0.000
261	A	264	LEU	0	-0.082	-0.065	21.311	0.004	0.004	0.000	0.000	0.000	0.000
262	A	265	ASN	0	0.034	0.000	24.486	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	266	GLU	-1	-0.966	-0.972	25.976	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	267	ALA	0	0.039	0.043	25.337	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	268	VAL	0	0.000	-0.010	27.433	0.002	0.002	0.000	0.000	0.000	0.000
266	A	269	ASN	0	0.038	-0.013	27.831	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	270	LEU	0	-0.012	-0.005	30.297	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	271	LYS	1	0.862	0.957	30.761	0.052	0.052	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.811	-0.924	30.724	-0.054	-0.054	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.913	-0.982	28.276	-0.080	-0.080	0.000	0.000	0.000	0.000
271	A	274	LEU	0	0.018	0.020	25.932	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	275	ILE	0	0.022	0.026	25.728	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	276	LYS	1	0.907	0.965	25.385	0.091	0.091	0.000	0.000	0.000	0.000
274	A	277	LEU	0	0.031	0.011	20.899	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	278	ILE	0	0.008	0.048	21.661	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.045	-0.026	21.979	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	280	HIS	0	0.000	0.019	20.990	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	281	THR	0	-0.015	-0.056	16.904	-0.015	-0.015	0.000	0.000	0.000	0.000
279	A	282	LEU	0	0.094	-0.005	12.968	-0.025	-0.025	0.000	0.000	0.000	0.000
280	A	283	TYR	0	-0.102	-0.003	16.682	0.003	0.003	0.000	0.000	0.000	0.000
281	A	284	GLU	-1	-0.824	-0.895	19.588	-0.119	-0.119	0.000	0.000	0.000	0.000
282	A	285	GLN	0	-0.109	-0.025	14.867	-0.042	-0.042	0.000	0.000	0.000	0.000
283	A	286	LEU	0	0.032	0.031	13.846	-0.040	-0.040	0.000	0.000	0.000	0.000
284	A	287	ASP	-1	-0.854	-0.963	13.503	-0.208	-0.208	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.879	0.958	12.751	0.096	0.096	0.000	0.000	0.000	0.000
286	A	289	PRO	0	0.100	0.051	9.088	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	290	VAL	0	-0.051	-0.032	11.192	0.085	0.085	0.000	0.000	0.000	0.000
288	A	291	NME	0	0.019	0.022	11.785	0.018	0.018	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )