FMO DATABASE

FMODB ID: 9Y5R2

Calculation Name: 4KZG-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KZG

Chain ID: A

ChEMBL ID:

UniProt ID: Q6IQL2

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	327
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4951395.742736
FMO2-HF: Nuclear repulsion	4818134.91885
FMO2-HF: Total energy	-133260.823887
FMO2-MP2: Total energy	-133648.436656

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:8:ACE )

Summations of interaction energy for fragment #1(A:8: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.
-1.646	-0.393	0.378	-0.717	-0.913	-0.003

Interaction energy analysis for fragmet #1(A:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	10	MET	0	-0.066	-0.017	2.932	0.699	2.052	0.378	-0.705	-1.026	-0.003
4	A	11	ALA	0	0.074	0.036	4.907	-0.422	-0.522	0.000	-0.012	0.113	0.000
5	A	12	PRO	0	0.037	0.008	7.798	-0.189	-0.189	0.000	0.000	0.000	0.000
6	A	13	ALA	0	0.041	0.022	10.431	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	14	ASP	-1	-0.892	-0.939	5.852	-2.347	-2.347	0.000	0.000	0.000	0.000
8	A	15	ILE	0	-0.044	-0.019	8.270	0.133	0.133	0.000	0.000	0.000	0.000
9	A	16	VAL	0	0.021	0.010	9.717	0.156	0.156	0.000	0.000	0.000	0.000
10	A	17	LYS	1	0.929	0.975	10.582	0.669	0.669	0.000	0.000	0.000	0.000
11	A	18	ASN	0	-0.013	-0.002	9.184	0.189	0.189	0.000	0.000	0.000	0.000
12	A	19	LEU	0	0.035	0.019	11.340	0.118	0.118	0.000	0.000	0.000	0.000
13	A	20	LYS	1	0.891	0.922	14.383	0.314	0.314	0.000	0.000	0.000	0.000
14	A	21	ASP	-1	-0.871	-0.936	13.533	-0.425	-0.425	0.000	0.000	0.000	0.000
15	A	22	ASN	0	-0.057	-0.048	12.978	0.106	0.106	0.000	0.000	0.000	0.000
16	A	23	MET	0	0.002	0.009	16.624	0.038	0.038	0.000	0.000	0.000	0.000
17	A	24	THR	0	0.034	0.025	19.323	0.018	0.018	0.000	0.000	0.000	0.000
18	A	25	ILE	0	-0.162	-0.085	16.857	0.031	0.031	0.000	0.000	0.000	0.000
19	A	26	LEU	0	-0.005	-0.011	20.173	0.019	0.019	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.849	-0.913	22.742	-0.152	-0.152	0.000	0.000	0.000	0.000
21	A	28	LYS	1	0.839	0.954	21.297	0.153	0.153	0.000	0.000	0.000	0.000
22	A	29	GLN	0	-0.076	-0.079	26.547	0.006	0.006	0.000	0.000	0.000	0.000
23	A	30	ASP	-1	-0.885	-0.913	30.325	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	31	ILE	0	-0.055	-0.015	25.933	0.005	0.005	0.000	0.000	0.000	0.000
25	A	32	SER	0	-0.025	-0.031	29.209	0.006	0.006	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.854	-0.906	25.495	-0.071	-0.071	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.980	0.984	24.261	0.033	0.033	0.000	0.000	0.000	0.000
28	A	35	LYS	1	0.794	0.881	20.812	0.089	0.089	0.000	0.000	0.000	0.000
29	A	36	ALA	0	0.065	0.039	20.146	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	37	GLU	-1	-0.814	-0.911	20.769	-0.082	-0.082	0.000	0.000	0.000	0.000
31	A	38	LYS	1	0.826	0.909	13.289	0.122	0.122	0.000	0.000	0.000	0.000
32	A	39	ALA	0	0.047	0.026	15.882	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	40	SER	0	0.058	0.024	16.740	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	41	GLU	-1	-0.941	-0.975	15.804	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	42	GLU	-1	-0.841	-0.898	9.787	-0.311	-0.311	0.000	0.000	0.000	0.000
36	A	43	VAL	0	-0.003	0.005	13.178	-0.068	-0.068	0.000	0.000	0.000	0.000
37	A	44	SER	0	0.023	-0.001	15.644	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	45	LYS	1	0.797	0.885	9.011	0.214	0.214	0.000	0.000	0.000	0.000
39	A	46	SER	0	-0.001	0.002	11.493	-0.077	-0.077	0.000	0.000	0.000	0.000
40	A	47	LEU	0	-0.001	-0.008	12.476	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	48	LEU	0	-0.022	-0.008	14.283	0.017	0.017	0.000	0.000	0.000	0.000
42	A	49	SER	0	0.051	0.019	10.441	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	50	MET	0	-0.033	-0.004	12.458	0.008	0.008	0.000	0.000	0.000	0.000
44	A	51	LYS	1	0.849	0.898	14.578	0.142	0.142	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.936	-0.968	12.178	-0.093	-0.093	0.000	0.000	0.000	0.000
46	A	53	ILE	0	-0.089	-0.056	10.726	0.014	0.014	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.052	-0.014	14.398	0.016	0.016	0.000	0.000	0.000	0.000
48	A	55	TYR	0	-0.080	-0.051	17.713	0.022	0.022	0.000	0.000	0.000	0.000
49	A	56	GLY	0	0.026	-0.001	16.000	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.082	-0.057	16.175	0.005	0.005	0.000	0.000	0.000	0.000
51	A	58	ASN	0	-0.065	-0.047	16.091	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.779	-0.849	11.696	0.071	0.071	0.000	0.000	0.000	0.000
53	A	60	LYS	1	0.831	0.918	10.738	0.208	0.208	0.000	0.000	0.000	0.000
54	A	61	GLU	-1	-0.914	-0.963	11.898	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	62	PRO	0	0.001	0.023	14.821	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	63	GLN	0	-0.036	-0.015	14.919	0.002	0.002	0.000	0.000	0.000	0.000
57	A	64	THR	0	0.062	0.013	17.066	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.881	-0.957	17.385	-0.160	-0.160	0.000	0.000	0.000	0.000
59	A	66	ALA	0	-0.024	0.002	13.091	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	67	VAL	0	0.066	0.047	14.812	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	68	ALA	0	-0.043	-0.029	17.485	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	69	GLN	0	-0.004	-0.017	14.215	0.034	0.034	0.000	0.000	0.000	0.000
63	A	70	LEU	0	0.014	0.007	13.733	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	71	ALA	0	-0.018	-0.014	15.778	0.005	0.005	0.000	0.000	0.000	0.000
65	A	72	GLN	0	-0.021	-0.017	18.588	0.003	0.003	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.890	-0.951	13.857	-0.457	-0.457	0.000	0.000	0.000	0.000
67	A	74	LEU	0	0.000	0.031	17.013	0.003	0.003	0.000	0.000	0.000	0.000
68	A	75	TYR	0	-0.064	-0.043	18.921	0.024	0.024	0.000	0.000	0.000	0.000
69	A	76	ASN	0	-0.001	-0.005	18.675	0.036	0.036	0.000	0.000	0.000	0.000
70	A	77	SER	0	-0.048	-0.051	17.212	0.015	0.015	0.000	0.000	0.000	0.000
71	A	78	GLY	0	0.005	0.002	19.353	0.011	0.011	0.000	0.000	0.000	0.000
72	A	79	LEU	0	0.015	0.003	16.422	0.018	0.018	0.000	0.000	0.000	0.000
73	A	80	LEU	0	0.014	0.001	20.526	0.014	0.014	0.000	0.000	0.000	0.000
74	A	81	SER	0	-0.019	-0.014	23.109	0.019	0.019	0.000	0.000	0.000	0.000
75	A	82	THR	0	0.014	0.015	21.365	0.001	0.001	0.000	0.000	0.000	0.000
76	A	83	LEU	0	0.023	0.017	19.236	0.010	0.010	0.000	0.000	0.000	0.000
77	A	84	VAL	0	-0.036	-0.013	23.371	0.012	0.012	0.000	0.000	0.000	0.000
78	A	85	ALA	0	-0.028	-0.018	26.771	0.011	0.011	0.000	0.000	0.000	0.000
79	A	86	ASP	-1	-0.838	-0.920	24.143	-0.141	-0.141	0.000	0.000	0.000	0.000
80	A	87	LEU	0	-0.007	-0.008	25.329	0.000	0.000	0.000	0.000	0.000	0.000
81	A	88	GLN	0	-0.082	-0.076	26.707	0.001	0.001	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.026	0.003	24.405	0.007	0.007	0.000	0.000	0.000	0.000
83	A	90	ILE	0	-0.003	0.024	21.163	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	91	ASP	-1	-0.816	-0.897	22.138	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	92	PHE	0	-0.046	-0.033	24.858	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.895	-0.973	23.291	-0.059	-0.059	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.070	0.043	21.474	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	95	LYS	1	0.798	0.883	22.319	0.077	0.077	0.000	0.000	0.000	0.000
89	A	96	LYS	1	0.931	0.963	25.217	0.063	0.063	0.000	0.000	0.000	0.000
90	A	97	ASP	-1	-0.795	-0.861	20.182	-0.118	-0.118	0.000	0.000	0.000	0.000
91	A	98	VAL	0	-0.001	-0.001	21.241	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	99	ALA	0	-0.005	-0.019	22.816	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	100	GLN	0	0.001	0.021	23.129	0.003	0.003	0.000	0.000	0.000	0.000
94	A	101	ILE	0	0.027	0.009	18.062	0.001	0.001	0.000	0.000	0.000	0.000
95	A	102	PHE	0	-0.006	0.002	21.912	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	103	ASN	0	0.032	-0.016	24.401	0.002	0.002	0.000	0.000	0.000	0.000
97	A	104	ASP	-1	-0.919	-0.939	22.347	-0.128	-0.128	0.000	0.000	0.000	0.000
98	A	105	ILE	0	0.043	0.010	19.728	0.004	0.004	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.065	0.018	23.756	0.006	0.006	0.000	0.000	0.000	0.000
100	A	107	ARG	1	0.897	0.949	27.174	0.086	0.086	0.000	0.000	0.000	0.000
101	A	108	ARG	1	0.987	1.024	22.124	0.164	0.164	0.000	0.000	0.000	0.000
102	A	109	GLN	0	-0.024	-0.024	26.306	0.005	0.005	0.000	0.000	0.000	0.000
103	A	110	ILE	0	-0.035	-0.013	24.992	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	111	GLY	0	0.025	0.018	28.749	0.003	0.003	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.047	-0.032	32.235	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	113	ARG	1	0.859	0.913	29.263	0.098	0.098	0.000	0.000	0.000	0.000
107	A	114	THR	0	0.055	0.018	30.136	0.000	0.000	0.000	0.000	0.000	0.000
108	A	115	PRO	0	0.002	-0.002	26.386	0.001	0.001	0.000	0.000	0.000	0.000
109	A	116	THR	0	0.052	0.001	25.964	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	117	VAL	0	0.019	0.018	27.684	0.001	0.001	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.825	-0.899	30.450	-0.093	-0.093	0.000	0.000	0.000	0.000
112	A	119	TYR	0	-0.015	0.000	24.455	0.002	0.002	0.000	0.000	0.000	0.000
113	A	120	LEU	0	0.040	0.005	27.934	0.000	0.000	0.000	0.000	0.000	0.000
114	A	121	CYS	0	-0.077	-0.022	30.692	0.007	0.007	0.000	0.000	0.000	0.000
115	A	122	THR	0	-0.094	-0.050	30.546	0.003	0.003	0.000	0.000	0.000	0.000
116	A	123	GLN	0	-0.027	-0.012	27.560	0.002	0.002	0.000	0.000	0.000	0.000
117	A	124	GLN	0	0.051	0.009	30.934	0.001	0.001	0.000	0.000	0.000	0.000
118	A	125	ASN	0	0.026	0.005	31.639	0.009	0.009	0.000	0.000	0.000	0.000
119	A	126	ILE	0	0.037	0.029	26.886	0.001	0.001	0.000	0.000	0.000	0.000
120	A	127	LEU	0	0.023	0.004	30.848	0.002	0.002	0.000	0.000	0.000	0.000
121	A	128	PHE	0	0.032	0.007	33.884	0.005	0.005	0.000	0.000	0.000	0.000
122	A	129	MET	0	-0.083	-0.024	29.175	0.005	0.005	0.000	0.000	0.000	0.000
123	A	130	LEU	0	-0.019	-0.003	30.054	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	131	LEU	0	-0.032	-0.012	33.692	0.004	0.004	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.926	0.954	36.281	0.061	0.061	0.000	0.000	0.000	0.000
126	A	133	GLY	0	0.090	0.026	34.568	0.002	0.002	0.000	0.000	0.000	0.000
127	A	134	TYR	0	-0.022	-0.008	35.424	0.001	0.001	0.000	0.000	0.000	0.000
128	A	135	GLU	-1	-0.834	-0.902	38.456	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	136	SER	0	0.000	0.010	34.931	0.001	0.001	0.000	0.000	0.000	0.000
130	A	137	PRO	0	-0.004	-0.013	35.586	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.857	-0.910	32.144	-0.068	-0.068	0.000	0.000	0.000	0.000
132	A	139	ILE	0	0.024	0.002	29.878	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	140	ALA	0	-0.018	0.015	32.358	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	141	LEU	0	0.008	-0.010	34.479	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	142	ASN	0	-0.049	-0.020	29.132	0.002	0.002	0.000	0.000	0.000	0.000
136	A	143	CYS	0	0.013	0.015	31.316	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	144	GLY	0	0.057	0.031	32.556	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	145	ILE	0	-0.050	-0.027	30.859	0.001	0.001	0.000	0.000	0.000	0.000
139	A	146	MET	0	-0.001	0.016	27.603	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	147	LEU	0	0.020	0.022	31.116	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	148	ARG	1	0.861	0.891	34.280	0.058	0.058	0.000	0.000	0.000	0.000
142	A	149	GLU	-1	-0.937	-0.969	30.940	-0.070	-0.070	0.000	0.000	0.000	0.000
143	A	150	CYS	0	-0.062	-0.030	31.585	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	151	ILE	0	-0.002	0.003	33.481	0.001	0.001	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.960	0.977	34.170	0.065	0.065	0.000	0.000	0.000	0.000
146	A	153	HIS	0	-0.062	-0.033	31.854	0.004	0.004	0.000	0.000	0.000	0.000
147	A	154	GLU	-1	-0.881	-0.942	36.798	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	155	PRO	0	-0.023	-0.021	36.791	0.001	0.001	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.008	0.007	32.435	0.000	0.000	0.000	0.000	0.000	0.000
150	A	157	ALA	0	0.023	0.016	36.930	0.001	0.001	0.000	0.000	0.000	0.000
151	A	158	LYS	1	0.962	0.986	39.987	0.054	0.054	0.000	0.000	0.000	0.000
152	A	159	ILE	0	-0.013	0.000	36.601	0.002	0.002	0.000	0.000	0.000	0.000
153	A	160	THR	0	0.002	0.001	38.273	0.000	0.000	0.000	0.000	0.000	0.000
154	A	161	LEU	0	-0.024	-0.008	40.469	0.002	0.002	0.000	0.000	0.000	0.000
155	A	162	CYS	0	-0.072	-0.035	43.796	0.003	0.003	0.000	0.000	0.000	0.000
156	A	163	SER	0	-0.029	0.005	41.866	0.001	0.001	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.840	-0.920	44.014	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	165	GLN	0	0.076	0.021	41.479	0.001	0.001	0.000	0.000	0.000	0.000
159	A	166	PHE	0	0.017	0.030	43.765	0.000	0.000	0.000	0.000	0.000	0.000
160	A	167	TYR	0	0.003	-0.025	44.838	0.002	0.002	0.000	0.000	0.000	0.000
161	A	168	ASP	-1	-0.843	-0.917	43.756	-0.047	-0.047	0.000	0.000	0.000	0.000
162	A	169	PHE	0	-0.009	-0.016	40.612	0.000	0.000	0.000	0.000	0.000	0.000
163	A	170	PHE	0	-0.001	-0.001	45.516	0.001	0.001	0.000	0.000	0.000	0.000
164	A	171	ARG	1	0.827	0.919	44.261	0.047	0.047	0.000	0.000	0.000	0.000
165	A	172	TYR	0	-0.063	-0.052	41.112	0.000	0.000	0.000	0.000	0.000	0.000
166	A	173	VAL	0	-0.015	-0.011	45.136	0.000	0.000	0.000	0.000	0.000	0.000
167	A	174	GLU	-1	-0.922	-0.959	47.177	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	175	MET	0	-0.080	-0.017	42.069	0.001	0.001	0.000	0.000	0.000	0.000
169	A	176	SER	0	0.012	0.000	47.236	0.001	0.001	0.000	0.000	0.000	0.000
170	A	177	THR	0	0.033	0.009	42.153	0.002	0.002	0.000	0.000	0.000	0.000
171	A	178	PHE	0	-0.049	-0.037	44.521	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	179	ASP	-1	-0.860	-0.917	40.878	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	180	ILE	0	-0.024	-0.017	38.091	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	181	ALA	0	0.024	0.015	41.327	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	182	SER	0	-0.048	-0.028	43.915	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.797	-0.880	37.881	-0.054	-0.054	0.000	0.000	0.000	0.000
177	A	184	ALA	0	0.046	0.010	41.047	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	185	PHE	0	0.010	0.002	42.179	0.000	0.000	0.000	0.000	0.000	0.000
179	A	186	ALA	0	-0.020	0.001	41.081	0.001	0.001	0.000	0.000	0.000	0.000
180	A	187	THR	0	-0.010	-0.020	39.010	0.000	0.000	0.000	0.000	0.000	0.000
181	A	188	PHE	0	-0.009	0.007	41.315	0.000	0.000	0.000	0.000	0.000	0.000
182	A	189	LYS	1	0.970	0.979	44.683	0.035	0.035	0.000	0.000	0.000	0.000
183	A	190	ASP	-1	-0.845	-0.897	40.878	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	191	LEU	0	0.020	0.010	41.021	0.000	0.000	0.000	0.000	0.000	0.000
185	A	192	LEU	0	-0.007	0.020	43.884	0.001	0.001	0.000	0.000	0.000	0.000
186	A	193	THR	0	-0.081	-0.021	46.252	0.002	0.002	0.000	0.000	0.000	0.000
187	A	194	ARG	1	0.826	0.910	39.280	0.052	0.052	0.000	0.000	0.000	0.000
188	A	195	HIS	0	-0.013	-0.009	39.736	0.003	0.003	0.000	0.000	0.000	0.000
189	A	196	LYS	1	0.894	0.948	45.195	0.035	0.035	0.000	0.000	0.000	0.000
190	A	197	VAL	0	0.063	0.028	48.683	0.001	0.001	0.000	0.000	0.000	0.000
191	A	198	LEU	0	0.019	0.025	44.296	0.000	0.000	0.000	0.000	0.000	0.000
192	A	199	SER	0	-0.029	-0.054	47.774	0.000	0.000	0.000	0.000	0.000	0.000
193	A	200	ALA	0	0.006	0.000	49.105	0.001	0.001	0.000	0.000	0.000	0.000
194	A	201	GLU	-1	-0.929	-0.963	50.494	-0.038	-0.038	0.000	0.000	0.000	0.000
195	A	202	PHE	0	-0.005	-0.004	48.984	0.001	0.001	0.000	0.000	0.000	0.000
196	A	203	LEU	0	0.010	0.003	51.259	0.001	0.001	0.000	0.000	0.000	0.000
197	A	204	GLU	-1	-0.932	-0.987	53.984	-0.027	-0.027	0.000	0.000	0.000	0.000
198	A	205	GLN	0	-0.101	-0.047	52.814	0.000	0.000	0.000	0.000	0.000	0.000
199	A	206	HIS	0	-0.018	-0.002	50.974	0.001	0.001	0.000	0.000	0.000	0.000
200	A	207	TYR	0	-0.002	0.001	54.954	0.001	0.001	0.000	0.000	0.000	0.000
201	A	208	ASP	-1	-0.911	-0.974	57.572	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	209	ARG	1	0.830	0.903	50.868	0.039	0.039	0.000	0.000	0.000	0.000
203	A	210	PHE	0	0.057	0.035	50.223	0.000	0.000	0.000	0.000	0.000	0.000
204	A	211	PHE	0	0.012	-0.016	54.601	0.000	0.000	0.000	0.000	0.000	0.000
205	A	212	SER	0	-0.039	0.003	57.536	0.001	0.001	0.000	0.000	0.000	0.000
206	A	213	GLU	-1	-0.892	-0.952	53.191	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	214	TYR	0	-0.059	-0.039	52.029	0.000	0.000	0.000	0.000	0.000	0.000
208	A	215	GLU	-1	-0.932	-0.972	55.639	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	216	LYS	1	0.904	0.952	56.111	0.030	0.030	0.000	0.000	0.000	0.000
210	A	217	LEU	0	0.056	0.042	51.105	0.000	0.000	0.000	0.000	0.000	0.000
211	A	218	LEU	0	-0.088	-0.043	55.268	0.001	0.001	0.000	0.000	0.000	0.000
212	A	219	HIS	0	-0.129	-0.077	58.273	0.002	0.002	0.000	0.000	0.000	0.000
213	A	220	SER	0	0.002	-0.003	54.325	0.000	0.000	0.000	0.000	0.000	0.000
214	A	221	GLU	-1	-0.907	-0.954	55.478	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	222	ASN	0	0.018	0.039	49.349	0.002	0.002	0.000	0.000	0.000	0.000
216	A	223	TYR	0	0.045	0.015	53.602	0.000	0.000	0.000	0.000	0.000	0.000
217	A	224	VAL	0	0.000	-0.008	49.030	0.000	0.000	0.000	0.000	0.000	0.000
218	A	225	THR	0	0.044	0.021	50.287	0.000	0.000	0.000	0.000	0.000	0.000
219	A	226	LYS	1	0.953	1.038	51.971	0.021	0.021	0.000	0.000	0.000	0.000
220	A	227	ARG	1	0.893	0.941	54.210	0.022	0.022	0.000	0.000	0.000	0.000
221	A	228	GLN	0	-0.040	-0.019	49.111	0.000	0.000	0.000	0.000	0.000	0.000
222	A	229	SER	0	0.042	-0.016	52.476	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	230	LEU	0	-0.017	-0.009	53.682	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.898	0.958	51.906	0.026	0.026	0.000	0.000	0.000	0.000
225	A	232	LEU	0	-0.004	0.012	49.707	0.000	0.000	0.000	0.000	0.000	0.000
226	A	233	LEU	0	0.010	0.007	53.378	0.000	0.000	0.000	0.000	0.000	0.000
227	A	234	GLY	0	0.017	0.000	56.426	0.000	0.000	0.000	0.000	0.000	0.000
228	A	235	GLU	-1	-0.914	-0.971	51.589	-0.029	-0.029	0.000	0.000	0.000	0.000
229	A	236	LEU	0	-0.025	-0.008	51.377	0.000	0.000	0.000	0.000	0.000	0.000
230	A	237	LEU	0	-0.059	-0.027	55.032	0.000	0.000	0.000	0.000	0.000	0.000
231	A	238	LEU	0	-0.013	0.006	56.348	0.001	0.001	0.000	0.000	0.000	0.000
232	A	239	ASP	-1	-0.876	-0.929	52.938	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	240	ARG	1	0.998	0.983	55.978	0.023	0.023	0.000	0.000	0.000	0.000
234	A	241	HIS	0	-0.046	-0.036	52.217	0.000	0.000	0.000	0.000	0.000	0.000
235	A	242	ASN	0	0.063	0.048	53.066	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	243	PHE	0	-0.006	0.000	56.713	0.001	0.001	0.000	0.000	0.000	0.000
237	A	244	THR	0	-0.018	-0.017	59.775	0.001	0.001	0.000	0.000	0.000	0.000
238	A	245	ILE	0	0.018	0.021	56.571	0.001	0.001	0.000	0.000	0.000	0.000
239	A	246	MET	0	-0.010	-0.003	59.817	0.001	0.001	0.000	0.000	0.000	0.000
240	A	247	THR	0	-0.014	-0.008	61.627	0.001	0.001	0.000	0.000	0.000	0.000
241	A	248	LYS	1	0.941	0.977	61.795	0.026	0.026	0.000	0.000	0.000	0.000
242	A	249	TYR	0	0.066	0.061	61.428	0.001	0.001	0.000	0.000	0.000	0.000
243	A	250	ILE	0	-0.064	-0.034	63.485	0.001	0.001	0.000	0.000	0.000	0.000
244	A	251	SER	0	-0.082	-0.066	66.416	0.001	0.001	0.000	0.000	0.000	0.000
245	A	252	LYS	1	0.944	0.969	65.847	0.022	0.022	0.000	0.000	0.000	0.000
246	A	253	PRO	0	0.023	-0.008	68.528	0.000	0.000	0.000	0.000	0.000	0.000
247	A	254	GLU	-1	-0.896	-0.959	67.649	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	255	ASN	0	0.030	0.028	63.965	0.000	0.000	0.000	0.000	0.000	0.000
249	A	256	LEU	0	0.004	0.011	66.118	0.000	0.000	0.000	0.000	0.000	0.000
250	A	257	LYS	1	0.914	0.949	68.555	0.017	0.017	0.000	0.000	0.000	0.000
251	A	258	LEU	0	0.054	0.031	62.480	0.001	0.001	0.000	0.000	0.000	0.000
252	A	259	MET	0	0.036	0.033	61.655	0.000	0.000	0.000	0.000	0.000	0.000
253	A	260	MET	0	-0.045	-0.028	66.296	0.001	0.001	0.000	0.000	0.000	0.000
254	A	261	ASN	0	-0.096	-0.050	68.083	0.001	0.001	0.000	0.000	0.000	0.000
255	A	262	LEU	0	0.039	0.013	62.015	0.000	0.000	0.000	0.000	0.000	0.000
256	A	263	LEU	0	-0.015	-0.001	65.633	0.000	0.000	0.000	0.000	0.000	0.000
257	A	264	ARG	1	0.864	0.939	67.777	0.015	0.015	0.000	0.000	0.000	0.000
258	A	265	ASP	-1	-0.831	-0.905	63.764	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	266	LYS	1	0.983	0.992	62.542	0.018	0.018	0.000	0.000	0.000	0.000
260	A	267	SER	0	-0.028	-0.011	60.741	0.000	0.000	0.000	0.000	0.000	0.000
261	A	268	ARG	1	0.944	0.961	62.846	0.014	0.014	0.000	0.000	0.000	0.000
262	A	269	ASN	0	-0.011	-0.023	57.898	0.000	0.000	0.000	0.000	0.000	0.000
263	A	270	ILE	0	0.013	0.025	58.416	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	271	GLN	0	-0.004	-0.011	61.170	0.000	0.000	0.000	0.000	0.000	0.000
265	A	272	PHE	0	-0.041	-0.016	59.146	0.000	0.000	0.000	0.000	0.000	0.000
266	A	273	GLU	-1	-0.846	-0.943	56.947	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	274	ALA	0	0.039	0.021	60.031	0.000	0.000	0.000	0.000	0.000	0.000
268	A	275	PHE	0	-0.035	-0.007	62.718	0.000	0.000	0.000	0.000	0.000	0.000
269	A	276	HIS	0	0.010	-0.008	60.120	0.000	0.000	0.000	0.000	0.000	0.000
270	A	277	VAL	0	0.016	0.016	59.979	0.000	0.000	0.000	0.000	0.000	0.000
271	A	278	PHE	0	-0.023	-0.030	62.534	0.000	0.000	0.000	0.000	0.000	0.000
272	A	279	LYS	1	0.879	0.950	61.499	0.020	0.020	0.000	0.000	0.000	0.000
273	A	280	VAL	0	-0.012	-0.006	62.057	0.000	0.000	0.000	0.000	0.000	0.000
274	A	281	PHE	0	0.003	0.002	64.162	0.000	0.000	0.000	0.000	0.000	0.000
275	A	282	VAL	0	-0.033	-0.009	68.146	0.000	0.000	0.000	0.000	0.000	0.000
276	A	283	ALA	0	0.014	0.020	68.054	0.000	0.000	0.000	0.000	0.000	0.000
277	A	284	ASN	0	0.029	0.030	68.738	0.000	0.000	0.000	0.000	0.000	0.000
278	A	285	PRO	0	0.015	0.023	69.967	0.001	0.001	0.000	0.000	0.000	0.000
279	A	286	ASN	0	-0.022	-0.008	71.087	0.001	0.001	0.000	0.000	0.000	0.000
280	A	287	LYS	1	0.816	0.893	72.685	0.015	0.015	0.000	0.000	0.000	0.000
281	A	288	THR	0	0.057	0.027	72.064	0.000	0.000	0.000	0.000	0.000	0.000
282	A	289	PRO	0	0.094	0.026	74.879	0.000	0.000	0.000	0.000	0.000	0.000
283	A	290	PRO	0	0.002	0.012	74.671	0.000	0.000	0.000	0.000	0.000	0.000
284	A	291	ILE	0	-0.010	0.010	70.479	0.000	0.000	0.000	0.000	0.000	0.000
285	A	292	LEU	0	0.019	-0.003	74.306	0.000	0.000	0.000	0.000	0.000	0.000
286	A	293	ASP	-1	-0.868	-0.949	77.363	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	294	ILE	0	-0.032	-0.015	73.720	0.000	0.000	0.000	0.000	0.000	0.000
288	A	295	LEU	0	0.024	0.019	73.268	0.000	0.000	0.000	0.000	0.000	0.000
289	A	296	LEU	0	0.040	0.018	77.127	0.000	0.000	0.000	0.000	0.000	0.000
290	A	297	LYS	1	0.860	0.942	80.195	0.014	0.014	0.000	0.000	0.000	0.000
291	A	298	ASN	0	-0.130	-0.079	77.216	0.000	0.000	0.000	0.000	0.000	0.000
292	A	299	GLN	0	0.029	0.020	78.556	0.000	0.000	0.000	0.000	0.000	0.000
293	A	300	THR	0	0.024	-0.005	79.850	0.000	0.000	0.000	0.000	0.000	0.000
294	A	301	LYS	1	0.950	0.967	78.351	0.013	0.013	0.000	0.000	0.000	0.000
295	A	302	LEU	0	0.000	0.002	73.439	0.000	0.000	0.000	0.000	0.000	0.000
296	A	303	ILE	0	0.005	0.013	76.084	0.000	0.000	0.000	0.000	0.000	0.000
297	A	304	GLU	-1	-0.882	-0.927	78.263	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	305	PHE	0	-0.045	-0.027	70.265	0.000	0.000	0.000	0.000	0.000	0.000
299	A	306	LEU	0	0.006	-0.014	70.804	0.000	0.000	0.000	0.000	0.000	0.000
300	A	307	SER	0	0.021	0.002	73.425	0.000	0.000	0.000	0.000	0.000	0.000
301	A	308	LYS	1	0.884	0.960	74.959	0.011	0.011	0.000	0.000	0.000	0.000
302	A	309	PHE	0	-0.028	0.012	65.961	0.000	0.000	0.000	0.000	0.000	0.000
303	A	310	GLN	0	0.060	0.030	64.248	0.000	0.000	0.000	0.000	0.000	0.000
304	A	311	ASN	0	-0.004	-0.039	68.383	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	312	ASP	-1	-0.850	-0.916	67.798	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	313	ARG	1	0.821	0.918	60.591	0.016	0.016	0.000	0.000	0.000	0.000
307	A	314	ALA	0	0.005	0.003	66.079	0.000	0.000	0.000	0.000	0.000	0.000
308	A	315	GLU	-1	-0.895	-0.950	61.888	-0.015	-0.015	0.000	0.000	0.000	0.000
309	A	316	ASP	-1	-0.871	-0.942	61.543	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	317	GLU	-1	-0.946	-0.977	63.280	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	318	GLN	0	0.028	0.019	61.174	0.000	0.000	0.000	0.000	0.000	0.000
312	A	319	PHE	0	-0.025	-0.007	63.844	0.000	0.000	0.000	0.000	0.000	0.000
313	A	320	SER	0	-0.020	-0.031	65.601	0.000	0.000	0.000	0.000	0.000	0.000
314	A	321	ASP	-1	-0.854	-0.918	68.243	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	322	GLU	-1	-0.879	-0.961	63.930	-0.018	-0.018	0.000	0.000	0.000	0.000
316	A	323	LYS	1	0.810	0.920	68.598	0.013	0.013	0.000	0.000	0.000	0.000
317	A	324	THR	0	-0.003	0.005	70.994	0.000	0.000	0.000	0.000	0.000	0.000
318	A	325	TYR	0	-0.002	-0.009	69.808	0.000	0.000	0.000	0.000	0.000	0.000
319	A	326	LEU	0	-0.026	-0.016	68.458	0.000	0.000	0.000	0.000	0.000	0.000
320	A	327	ILE	0	-0.011	-0.004	72.702	0.000	0.000	0.000	0.000	0.000	0.000
321	A	328	LYS	1	0.800	0.872	76.060	0.012	0.012	0.000	0.000	0.000	0.000
322	A	329	GLN	0	0.012	0.007	73.079	0.000	0.000	0.000	0.000	0.000	0.000
323	A	330	ILE	0	-0.029	-0.008	74.107	0.000	0.000	0.000	0.000	0.000	0.000
324	A	331	ARG	1	0.924	0.952	77.675	0.011	0.011	0.000	0.000	0.000	0.000
325	A	332	ASP	-1	-0.851	-0.874	79.549	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	333	LEU	0	-0.063	-0.024	76.507	0.000	0.000	0.000	0.000	0.000	0.000
327	A	334	NME	0	0.005	0.013	80.460	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ACE )