FMO DATABASE

FMODB ID: 3NYRL

Calculation Name: 1YZ6-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YZ6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9V0E4

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	263
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3029943.282955
FMO2-HF: Nuclear repulsion	2926731.459222
FMO2-HF: Total energy	-103211.823732
FMO2-MP2: Total energy	-103522.122792

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.
-7.36	-2.943	1.806	-3.357	-2.865	-0.035

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 : 0.022 / q_NPA : 0.007

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	ARG	1	0.873	0.947	3.838	1.812	2.507	-0.010	-0.361	-0.324	0.001
4	A	7	GLU	-1	-0.965	-0.987	5.529	0.443	0.443	0.000	0.000	0.000	0.000
5	A	8	TYR	0	-0.035	-0.022	7.434	0.288	0.288	0.000	0.000	0.000	0.000
6	A	9	PRO	0	0.009	0.009	7.905	-0.099	-0.099	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.893	-0.928	8.907	-0.450	-0.450	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.972	-1.002	10.721	0.084	0.084	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.023	0.015	14.451	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.880	-0.938	7.491	0.236	0.236	0.000	0.000	0.000	0.000
11	A	14	PHE	0	-0.039	-0.029	12.069	0.018	0.018	0.000	0.000	0.000	0.000
12	A	15	VAL	0	0.024	-0.005	9.456	0.036	0.036	0.000	0.000	0.000	0.000
13	A	16	VAL	0	-0.009	-0.007	10.986	-0.095	-0.095	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.012	-0.002	12.052	0.086	0.086	0.000	0.000	0.000	0.000
15	A	18	THR	0	-0.004	-0.012	14.721	-0.069	-0.069	0.000	0.000	0.000	0.000
16	A	19	VAL	0	-0.040	-0.051	17.487	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.933	0.981	17.670	-0.330	-0.330	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.897	0.964	21.289	-0.197	-0.197	0.000	0.000	0.000	0.000
19	A	22	ILE	0	0.002	0.013	24.032	0.002	0.002	0.000	0.000	0.000	0.000
20	A	23	HIS	0	-0.028	-0.042	26.525	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	24	ASN	0	-0.022	-0.028	29.441	0.000	0.000	0.000	0.000	0.000	0.000
22	A	25	TYR	0	0.035	0.039	26.895	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.029	-0.005	26.031	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	27	ALA	0	-0.023	-0.016	22.915	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	28	PHE	0	-0.011	0.005	20.733	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.012	-0.005	17.113	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.873	-0.940	12.909	0.528	0.528	0.000	0.000	0.000	0.000
28	A	31	LEU	0	0.001	-0.001	10.201	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.847	-0.931	10.771	0.575	0.575	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.849	-0.933	6.195	0.980	0.980	0.000	0.000	0.000	0.000
31	A	34	TYR	0	0.004	0.000	5.606	0.805	0.805	0.000	0.000	0.000	0.000
32	A	35	PRO	0	0.022	0.007	6.225	-0.414	-0.414	0.000	0.000	0.000	0.000
33	A	36	GLY	0	-0.021	-0.010	9.235	-0.087	-0.087	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.903	0.971	9.348	-0.710	-0.710	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.880	-0.955	12.530	0.263	0.263	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.019	-0.011	14.648	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	40	PHE	0	-0.046	-0.018	16.608	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	41	MET	0	0.002	0.038	19.615	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	42	HIS	0	0.031	0.027	21.705	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	43	ILE	0	0.050	0.003	25.274	0.005	0.005	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.068	-0.045	27.964	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.839	-0.917	23.369	0.068	0.068	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.016	0.014	24.356	0.006	0.006	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.031	0.018	25.922	0.001	0.001	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.052	-0.029	28.381	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.019	-0.024	30.165	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	50	TRP	0	-0.020	0.004	32.270	0.005	0.005	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.062	0.024	29.951	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.933	0.989	33.323	-0.049	-0.049	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.040	0.007	34.256	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	54	ILE	0	0.052	0.027	28.342	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.849	0.921	29.284	-0.104	-0.104	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.921	-0.946	30.357	0.077	0.077	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.063	-0.029	26.866	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	58	LEU	0	0.032	0.015	23.049	0.008	0.008	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.943	0.951	24.957	-0.122	-0.122	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.793	-0.908	24.379	0.151	0.151	0.000	0.000	0.000	0.000
58	A	61	GLY	0	-0.004	-0.004	21.487	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	62	GLN	0	-0.094	-0.041	20.945	0.020	0.020	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.951	1.001	14.639	-0.410	-0.410	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.010	-0.011	17.027	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.011	0.004	14.387	0.034	0.034	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.005	-0.017	15.251	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	67	LYN	0	-0.005	0.009	14.990	0.019	0.019	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.013	-0.003	12.044	0.003	0.003	0.000	0.000	0.000	0.000
66	A	69	ILE	0	-0.090	-0.024	15.383	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.989	0.997	18.343	-0.070	-0.070	0.000	0.000	0.000	0.000
68	A	71	VAL	0	0.038	0.012	13.522	0.026	0.026	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.936	-0.967	16.681	0.009	0.009	0.000	0.000	0.000	0.000
70	A	73	PRO	0	0.069	0.017	13.507	0.024	0.024	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.925	0.963	15.314	0.010	0.010	0.000	0.000	0.000	0.000
72	A	75	LYS	1	0.896	0.947	18.230	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	76	GLY	0	0.052	0.041	15.351	0.009	0.009	0.000	0.000	0.000	0.000
74	A	77	HIS	0	-0.127	-0.050	16.354	0.010	0.010	0.000	0.000	0.000	0.000
75	A	78	ILE	0	0.091	0.032	11.961	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.925	-0.947	16.179	0.123	0.123	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.006	-0.018	14.378	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.052	-0.033	18.364	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	82	LEU	0	0.016	0.006	19.447	0.015	0.015	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.795	0.902	21.875	-0.067	-0.067	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.936	0.981	21.509	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	85	VAL	0	0.067	0.034	19.039	0.004	0.004	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.025	-0.008	21.496	0.000	0.000	0.000	0.000	0.000	0.000
84	A	87	GLN	0	0.010	-0.029	22.162	0.003	0.003	0.000	0.000	0.000	0.000
85	A	88	GLN	0	0.032	0.015	19.862	0.013	0.013	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.001	0.017	18.979	0.006	0.006	0.000	0.000	0.000	0.000
87	A	90	ARG	1	1.019	1.014	17.484	-0.110	-0.110	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.900	0.952	17.100	-0.059	-0.059	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.045	0.038	16.673	0.007	0.007	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.968	1.001	8.082	-0.529	-0.529	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.076	-0.057	13.549	0.020	0.020	0.000	0.000	0.000	0.000
92	A	95	GLN	0	-0.052	-0.026	15.457	0.004	0.004	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.774	-0.914	8.396	0.195	0.195	0.000	0.000	0.000	0.000
94	A	97	PHE	0	0.014	0.043	10.344	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.913	0.933	11.676	-0.159	-0.159	0.000	0.000	0.000	0.000
96	A	99	ARG	1	0.752	0.888	12.578	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	100	ALA	0	0.128	0.057	8.134	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	101	GLN	0	-0.060	-0.027	10.237	0.080	0.080	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.892	0.940	12.378	-0.099	-0.099	0.000	0.000	0.000	0.000
100	A	103	ALA	0	0.039	0.023	10.176	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.843	-0.911	9.960	0.654	0.654	0.000	0.000	0.000	0.000
102	A	105	ASN	0	-0.106	-0.063	11.583	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	106	LEU	0	0.013	0.014	14.540	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.067	0.047	10.064	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.880	0.934	12.547	-0.437	-0.437	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.025	0.005	15.321	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.025	0.000	16.339	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.030	-0.008	16.498	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.973	-0.978	18.417	0.121	0.121	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.913	0.959	21.459	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.003	0.014	20.278	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.017	-0.006	22.236	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.882	0.935	18.539	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.902	-0.952	16.696	0.175	0.175	0.000	0.000	0.000	0.000
115	A	118	PHE	0	0.012	-0.007	13.240	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.871	-0.935	11.451	0.180	0.180	0.000	0.000	0.000	0.000
117	A	120	THR	0	-0.107	-0.070	12.134	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.056	0.035	13.386	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	122	TRP	0	-0.045	-0.017	5.642	-0.316	-0.316	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.974	0.986	8.035	0.013	0.013	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.975	-1.001	10.072	-0.195	-0.195	0.000	0.000	0.000	0.000
122	A	125	VAL	0	0.091	0.007	10.787	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	126	TRP	0	-0.063	-0.038	3.767	-0.140	-0.025	-0.001	-0.028	-0.085	0.000
124	A	127	VAL	0	-0.002	0.026	5.432	-0.137	-0.137	0.000	0.000	0.000	0.000
125	A	128	PRO	0	0.014	0.024	6.642	-0.166	-0.166	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.012	0.003	9.156	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.973	-0.982	2.485	-6.762	-3.155	1.817	-2.968	-2.456	-0.036
128	A	131	GLU	-1	-0.991	-0.991	5.905	-2.131	-2.131	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.985	-0.988	7.995	-0.268	-0.268	0.000	0.000	0.000	0.000
130	A	133	TRP	0	-0.033	-0.018	10.543	0.075	0.075	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.002	0.011	8.698	0.062	0.062	0.000	0.000	0.000	0.000
132	A	135	GLU	-1	-0.883	-0.944	8.054	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	136	VAL	0	0.037	0.027	6.899	0.012	0.012	0.000	0.000	0.000	0.000
134	A	137	TYR	0	0.002	-0.019	9.627	0.038	0.038	0.000	0.000	0.000	0.000
135	A	138	ALA	0	0.057	0.033	12.482	0.005	0.005	0.000	0.000	0.000	0.000
136	A	139	ALA	0	0.065	0.051	12.393	0.014	0.014	0.000	0.000	0.000	0.000
137	A	140	PHE	0	-0.055	-0.046	12.682	0.030	0.030	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.926	-0.984	15.674	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.916	-0.980	17.346	-0.121	-0.121	0.000	0.000	0.000	0.000
140	A	143	ALA	0	-0.002	0.002	17.789	0.004	0.004	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.035	-0.029	19.605	0.009	0.009	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.886	0.958	21.690	0.063	0.063	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.946	-0.967	22.518	-0.085	-0.085	0.000	0.000	0.000	0.000
144	A	147	GLY	0	-0.030	0.003	23.342	0.002	0.002	0.000	0.000	0.000	0.000
145	A	148	ILE	0	-0.006	-0.020	19.825	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.920	-0.987	20.563	-0.090	-0.090	0.000	0.000	0.000	0.000
147	A	150	VAL	0	-0.013	0.037	18.404	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	151	LEU	0	-0.003	-0.004	15.230	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	152	LYS	1	0.936	0.972	18.018	0.075	0.075	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.052	-0.019	20.079	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	154	HIS	0	-0.055	-0.033	14.928	0.018	0.018	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.026	-0.001	13.562	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	156	PRO	0	-0.029	-0.003	15.963	0.018	0.018	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.855	-0.950	18.915	-0.089	-0.089	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-1.030	-1.023	20.508	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	159	TRP	0	0.014	0.008	15.690	0.025	0.025	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.045	0.005	19.337	0.015	0.015	0.000	0.000	0.000	0.000
158	A	161	PRO	0	0.000	-0.001	20.906	0.009	0.009	0.000	0.000	0.000	0.000
159	A	162	VAL	0	-0.002	0.014	19.616	0.007	0.007	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.027	0.007	16.058	0.010	0.010	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.934	0.984	19.846	0.045	0.045	0.000	0.000	0.000	0.000
162	A	165	GLU	-1	-0.925	-0.959	22.643	0.020	0.020	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.053	-0.033	18.434	0.008	0.008	0.000	0.000	0.000	0.000
164	A	167	ILE	0	-0.033	-0.026	17.063	0.008	0.008	0.000	0.000	0.000	0.000
165	A	168	ASP	-1	-0.861	-0.940	20.585	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	169	ASN	0	-0.082	-0.028	24.064	0.006	0.006	0.000	0.000	0.000	0.000
167	A	170	TYR	0	-0.108	-0.054	20.748	0.010	0.010	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.091	-0.024	19.490	0.008	0.008	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.977	-0.992	21.440	0.009	0.009	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.022	0.012	24.227	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	174	PRO	0	0.000	0.003	24.334	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	THR	0	-0.021	-0.011	27.038	0.000	0.000	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.049	0.005	30.476	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	177	THR	0	-0.068	-0.048	32.695	0.003	0.003	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.026	-0.019	35.424	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.876	-0.918	38.597	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	180	ALA	0	-0.010	-0.011	41.195	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.926	-0.972	44.885	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	182	PHE	0	-0.032	-0.025	48.008	0.000	0.000	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.960	-0.967	51.579	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.016	-0.018	53.079	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	THR	0	0.006	-0.002	56.563	0.000	0.000	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.048	0.024	60.070	0.000	0.000	0.000	0.000	0.000	0.000
184	A	187	PRO	0	-0.032	-0.006	62.590	0.000	0.000	0.000	0.000	0.000	0.000
185	A	188	LYS	1	0.992	0.974	65.723	0.004	0.004	0.000	0.000	0.000	0.000
186	A	189	PRO	0	-0.033	-0.011	65.613	0.000	0.000	0.000	0.000	0.000	0.000
187	A	190	ASN	0	0.054	0.022	63.942	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.061	0.011	62.438	0.000	0.000	0.000	0.000	0.000	0.000
189	A	192	VAL	0	0.002	0.003	57.275	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.901	-0.947	58.278	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	194	ILE	0	0.001	0.008	58.284	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	ILE	0	0.033	0.021	54.807	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.914	0.956	53.738	0.003	0.003	0.000	0.000	0.000	0.000
194	A	197	GLU	-1	-0.923	-0.953	53.811	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.023	-0.002	54.539	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.033	-0.013	50.263	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.081	-0.043	50.069	0.000	0.000	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.937	0.990	50.703	0.003	0.003	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.006	-0.012	50.420	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.940	0.973	45.059	0.001	0.001	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.904	-0.952	46.596	0.001	0.001	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.850	0.936	47.117	0.003	0.003	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.037	0.020	44.705	0.001	0.001	0.000	0.000	0.000	0.000
204	A	207	ASN	0	0.008	-0.007	41.987	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.889	0.957	41.910	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.906	-0.942	40.934	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.869	0.911	36.463	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.845	-0.911	33.709	0.000	0.000	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.006	-0.002	36.224	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.978	-0.981	36.192	0.002	0.002	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.003	0.004	39.311	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	215	LYS	1	0.932	0.952	36.848	0.011	0.011	0.000	0.000	0.000	0.000
213	A	216	PHE	0	0.024	0.022	42.980	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	217	THR	0	-0.006	0.014	43.210	0.002	0.002	0.000	0.000	0.000	0.000
215	A	218	TYR	0	-0.056	-0.044	45.976	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.009	-0.006	46.861	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.023	0.028	49.579	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	221	ALA	0	-0.060	0.002	53.227	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	PRO	0	0.027	-0.001	56.206	0.000	0.000	0.000	0.000	0.000	0.000
220	A	223	ARG	1	1.001	0.983	50.316	0.018	0.018	0.000	0.000	0.000	0.000
221	A	224	TYR	0	-0.030	-0.027	49.747	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	ARG	1	0.977	0.986	39.745	0.021	0.021	0.000	0.000	0.000	0.000
223	A	226	ILE	0	-0.027	-0.005	43.635	0.001	0.001	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.939	-0.976	39.202	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	228	ILE	0	-0.024	0.002	39.438	0.002	0.002	0.000	0.000	0.000	0.000
226	A	229	THR	0	-0.055	-0.031	34.068	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	230	ALA	0	-0.007	0.009	36.431	0.003	0.003	0.000	0.000	0.000	0.000
228	A	231	PRO	0	0.069	0.023	32.803	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	232	ASP	-1	-0.806	-0.953	32.572	-0.023	-0.023	0.000	0.000	0.000	0.000
230	A	233	TYR	0	-0.001	-0.010	32.172	0.003	0.003	0.000	0.000	0.000	0.000
231	A	234	TYR	0	-0.006	0.025	36.753	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.858	0.944	37.937	0.012	0.012	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.022	-0.001	37.915	0.001	0.001	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.926	-0.976	39.984	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.826	-0.906	42.618	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	239	VAL	0	-0.051	-0.032	41.612	0.002	0.002	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.026	-0.035	44.101	0.001	0.001	0.000	0.000	0.000	0.000
238	A	241	GLU	-1	-0.924	-0.975	45.758	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	242	SER	0	0.031	0.043	47.461	0.001	0.001	0.000	0.000	0.000	0.000
240	A	243	ILE	0	-0.095	-0.062	45.438	0.001	0.001	0.000	0.000	0.000	0.000
241	A	244	ALA	0	-0.018	0.008	49.509	0.000	0.000	0.000	0.000	0.000	0.000
242	A	245	GLU	-1	-0.930	-0.975	51.667	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.928	-0.970	52.027	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	247	ILE	0	0.015	0.012	51.032	0.001	0.001	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.021	-0.021	54.306	0.000	0.000	0.000	0.000	0.000	0.000
246	A	249	ARG	1	0.919	0.963	56.769	0.005	0.005	0.000	0.000	0.000	0.000
247	A	250	VAL	0	0.018	0.013	57.168	0.000	0.000	0.000	0.000	0.000	0.000
248	A	251	ILE	0	0.010	0.018	57.303	0.000	0.000	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.953	0.999	60.171	0.007	0.007	0.000	0.000	0.000	0.000
250	A	253	GLU	-1	-1.036	-1.008	62.164	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	254	ALA	0	-0.064	-0.020	62.864	0.000	0.000	0.000	0.000	0.000	0.000
252	A	255	GLY	0	-0.075	-0.053	64.794	0.000	0.000	0.000	0.000	0.000	0.000
253	A	256	GLY	0	-0.035	-0.027	62.314	0.000	0.000	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.955	-0.999	61.032	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	258	ALA	0	-0.010	0.005	55.694	0.000	0.000	0.000	0.000	0.000	0.000
256	A	259	THR	0	0.021	0.012	55.627	0.000	0.000	0.000	0.000	0.000	0.000
257	A	260	LEU	0	0.056	0.042	48.220	0.000	0.000	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.043	-0.037	50.027	0.000	0.000	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.970	0.974	45.504	0.025	0.025	0.000	0.000	0.000	0.000
260	A	263	LYS	1	0.955	0.982	49.555	0.017	0.017	0.000	0.000	0.000	0.000
261	A	264	GLU	-1	-0.933	-0.956	50.796	-0.024	-0.024	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.899	0.948	53.161	0.017	0.017	0.000	0.000	0.000	0.000
263	A	266	NME	0	0.071	0.047	52.664	-0.001	-0.001	0.000	0.000	0.000	0.000

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