FMO DATABASE

FMODB ID: 8275Y

Calculation Name: 1YZ6-A-Xray372

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: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3019413.165495
FMO2-HF: Nuclear repulsion	2916372.323014
FMO2-HF: Total energy	-103040.842481
FMO2-MP2: Total energy	-103350.593604

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:5:ALA)

Summations of interaction energy for fragment #1(A:5:ALA)

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.
2.284	5.449	-0.004	-1.888	-1.273	0.011

Interaction energy analysis for fragmet #1(A:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.134 / q_NPA : 0.075

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	7	GLU	-1	-0.964	-0.987	3.590	-5.135	-2.049	-0.003	-1.883	-1.200	0.011
4	A	8	TYR	0	-0.033	-0.020	6.249	0.040	0.040	0.000	0.000	0.000	0.000
5	A	9	PRO	0	0.009	0.009	6.415	-0.039	-0.039	0.000	0.000	0.000	0.000
6	A	10	GLU	-1	-0.894	-0.929	6.102	0.172	0.172	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.972	-1.002	8.538	-0.124	-0.124	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.023	0.015	12.225	0.048	0.048	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.880	-0.938	6.636	-0.278	-0.278	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.039	-0.029	11.548	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	15	VAL	0	0.024	-0.005	10.190	0.026	0.026	0.000	0.000	0.000	0.000
12	A	16	VAL	0	-0.008	-0.007	12.131	0.040	0.040	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.012	-0.002	13.137	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.005	-0.012	15.677	0.046	0.046	0.000	0.000	0.000	0.000
15	A	19	VAL	0	-0.040	-0.052	18.515	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.933	0.981	18.546	0.220	0.220	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.897	0.964	21.821	0.187	0.187	0.000	0.000	0.000	0.000
18	A	22	ILE	0	0.002	0.013	24.270	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	23	HIS	0	-0.029	-0.042	26.825	0.000	0.000	0.000	0.000	0.000	0.000
20	A	24	ASN	0	-0.022	-0.028	29.507	0.000	0.000	0.000	0.000	0.000	0.000
21	A	25	TYR	0	0.035	0.039	26.543	0.008	0.008	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.029	-0.005	25.928	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.023	-0.016	23.282	0.007	0.007	0.000	0.000	0.000	0.000
24	A	28	PHE	0	-0.011	0.005	20.669	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.012	-0.005	17.460	0.020	0.020	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.874	-0.940	13.785	-0.372	-0.372	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.000	-0.001	10.240	0.058	0.058	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.848	-0.932	11.495	-0.224	-0.224	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.846	-0.931	7.637	0.160	0.160	0.000	0.000	0.000	0.000
30	A	34	TYR	0	0.008	0.002	4.670	-0.284	-0.205	-0.001	-0.005	-0.073	0.000
31	A	35	PRO	0	0.022	0.007	7.135	0.131	0.131	0.000	0.000	0.000	0.000
32	A	36	GLY	0	-0.022	-0.011	10.166	-0.089	-0.089	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.902	0.971	9.271	1.071	1.071	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.879	-0.955	12.386	-0.204	-0.204	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.019	-0.011	14.345	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	40	PHE	0	-0.047	-0.019	16.264	0.040	0.040	0.000	0.000	0.000	0.000
37	A	41	MET	0	0.002	0.038	19.517	0.005	0.005	0.000	0.000	0.000	0.000
38	A	42	HIS	0	0.032	0.028	21.643	0.009	0.009	0.000	0.000	0.000	0.000
39	A	43	ILE	0	0.051	0.003	25.091	0.003	0.003	0.000	0.000	0.000	0.000
40	A	44	SER	0	-0.068	-0.044	28.012	0.008	0.008	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.840	-0.917	23.167	-0.064	-0.064	0.000	0.000	0.000	0.000
42	A	46	VAL	0	0.016	0.014	24.690	0.001	0.001	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.031	0.018	26.358	0.006	0.006	0.000	0.000	0.000	0.000
44	A	48	SER	0	-0.053	-0.030	28.910	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.019	-0.024	30.508	0.005	0.005	0.000	0.000	0.000	0.000
46	A	50	TRP	0	-0.020	0.004	32.654	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	51	VAL	0	0.062	0.024	30.391	0.003	0.003	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.933	0.988	33.728	0.029	0.029	0.000	0.000	0.000	0.000
49	A	53	ASN	0	0.040	0.007	34.803	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	54	ILE	0	0.052	0.027	28.658	0.003	0.003	0.000	0.000	0.000	0.000
51	A	55	ARG	1	0.849	0.921	30.018	0.066	0.066	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.921	-0.946	31.295	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	57	TYR	0	-0.063	-0.029	27.716	0.004	0.004	0.000	0.000	0.000	0.000
54	A	58	LEU	0	0.032	0.015	23.685	0.001	0.001	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.943	0.951	25.945	0.046	0.046	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.793	-0.908	25.399	-0.091	-0.091	0.000	0.000	0.000	0.000
57	A	61	GLY	0	-0.004	-0.004	22.597	0.009	0.009	0.000	0.000	0.000	0.000
58	A	62	GLN	0	-0.094	-0.041	22.274	0.002	0.002	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.951	1.001	16.330	0.080	0.080	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.010	-0.011	18.309	0.017	0.017	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.010	0.004	15.616	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.005	-0.017	16.112	0.013	0.013	0.000	0.000	0.000	0.000
63	A	67	LYN	0	-0.005	0.009	15.581	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	68	VAL	0	0.012	-0.003	11.573	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	69	ILE	0	-0.090	-0.024	14.818	0.020	0.020	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.989	0.997	16.708	0.154	0.154	0.000	0.000	0.000	0.000
67	A	71	VAL	0	0.038	0.012	11.600	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.936	-0.967	14.858	-0.227	-0.227	0.000	0.000	0.000	0.000
69	A	73	PRO	0	0.069	0.017	11.075	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	74	ARG	1	0.925	0.963	13.111	0.191	0.191	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.896	0.947	16.037	0.212	0.212	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.051	0.041	14.015	0.004	0.004	0.000	0.000	0.000	0.000
73	A	77	HIS	0	-0.127	-0.050	15.070	0.038	0.038	0.000	0.000	0.000	0.000
74	A	78	ILE	0	0.091	0.032	11.209	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.926	-0.947	15.333	-0.171	-0.171	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.006	-0.018	14.368	0.006	0.006	0.000	0.000	0.000	0.000
77	A	81	SER	0	-0.052	-0.033	18.249	0.019	0.019	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.016	0.006	19.877	0.000	0.000	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.795	0.902	22.432	0.061	0.061	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.936	0.981	20.819	0.031	0.031	0.000	0.000	0.000	0.000
81	A	85	VAL	0	0.068	0.034	19.698	0.002	0.002	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.025	-0.008	22.164	0.003	0.003	0.000	0.000	0.000	0.000
83	A	87	GLN	0	0.010	-0.029	23.230	0.003	0.003	0.000	0.000	0.000	0.000
84	A	88	GLN	0	0.032	0.015	20.663	0.011	0.011	0.000	0.000	0.000	0.000
85	A	89	GLN	0	0.001	0.017	19.685	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	90	ARG	1	1.019	1.014	18.765	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.900	0.952	18.702	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.045	0.038	17.943	0.012	0.012	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.968	1.001	9.712	-0.103	-0.103	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.076	-0.057	15.520	0.012	0.012	0.000	0.000	0.000	0.000
91	A	95	GLN	0	-0.052	-0.026	17.623	0.016	0.016	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.774	-0.914	10.328	0.408	0.408	0.000	0.000	0.000	0.000
93	A	97	PHE	0	0.015	0.043	12.514	0.029	0.029	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.913	0.933	13.944	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.751	0.888	14.987	-0.307	-0.307	0.000	0.000	0.000	0.000
96	A	100	ALA	0	0.129	0.058	11.085	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	101	GLN	0	-0.060	-0.027	13.159	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.892	0.939	15.151	-0.164	-0.164	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.038	0.023	13.381	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.842	-0.910	12.355	0.103	0.103	0.000	0.000	0.000	0.000
101	A	105	ASN	0	-0.107	-0.063	14.435	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.012	0.014	17.467	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	107	LEU	0	0.067	0.047	12.412	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	108	LYS	1	0.880	0.934	14.653	-0.053	-0.053	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.025	0.005	17.600	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.024	0.000	18.600	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.030	-0.008	18.245	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.973	-0.978	20.273	0.029	0.029	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.913	0.959	23.496	-0.068	-0.068	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.003	0.014	22.034	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	115	GLY	0	-0.017	-0.006	24.006	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.882	0.935	19.900	-0.050	-0.050	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.901	-0.952	17.623	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	118	PHE	0	0.012	-0.007	14.683	0.020	0.020	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.871	-0.934	12.099	-0.132	-0.132	0.000	0.000	0.000	0.000
116	A	120	THR	0	-0.107	-0.070	12.792	0.029	0.029	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.055	0.035	14.325	0.015	0.015	0.000	0.000	0.000	0.000
118	A	122	TRP	0	-0.043	-0.016	7.419	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	123	ARG	1	0.973	0.986	9.195	0.064	0.064	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.976	-1.002	10.575	0.169	0.169	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.092	0.008	12.210	0.012	0.012	0.000	0.000	0.000	0.000
122	A	126	TRP	0	-0.060	-0.037	6.786	-0.265	-0.265	0.000	0.000	0.000	0.000
123	A	127	VAL	0	-0.003	0.026	5.833	0.190	0.190	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.012	0.023	8.020	0.134	0.134	0.000	0.000	0.000	0.000
125	A	129	LEU	0	0.014	0.004	10.490	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-1.004	-0.993	5.424	3.519	3.519	0.000	0.000	0.000	0.000
127	A	131	GLU	-1	-1.003	-0.997	5.273	1.887	1.887	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.984	-0.988	7.524	0.260	0.260	0.000	0.000	0.000	0.000
129	A	133	TRP	0	-0.033	-0.017	10.941	-0.076	-0.076	0.000	0.000	0.000	0.000
130	A	134	GLY	0	0.000	0.010	8.390	-0.090	-0.090	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.882	-0.943	8.857	0.545	0.545	0.000	0.000	0.000	0.000
132	A	136	VAL	0	0.038	0.028	9.991	-0.085	-0.085	0.000	0.000	0.000	0.000
133	A	137	TYR	0	0.002	-0.019	12.527	-0.107	-0.107	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.056	0.032	14.642	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	139	ALA	0	0.064	0.051	14.242	-0.046	-0.046	0.000	0.000	0.000	0.000
136	A	140	PHE	0	-0.054	-0.046	15.475	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.926	-0.984	18.553	0.201	0.201	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.916	-0.980	19.233	0.216	0.216	0.000	0.000	0.000	0.000
139	A	143	ALA	0	-0.003	0.002	20.152	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	144	ALA	0	-0.035	-0.029	21.865	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.886	0.958	23.911	-0.161	-0.161	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.947	-0.967	23.967	0.160	0.160	0.000	0.000	0.000	0.000
143	A	147	GLY	0	-0.030	0.003	25.378	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	148	ILE	0	-0.006	-0.020	22.485	0.010	0.010	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.920	-0.987	22.586	0.153	0.153	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.013	0.037	20.155	0.003	0.003	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.003	-0.004	17.217	0.027	0.027	0.000	0.000	0.000	0.000
148	A	152	LYS	1	0.936	0.971	19.317	-0.120	-0.120	0.000	0.000	0.000	0.000
149	A	153	GLY	0	-0.052	-0.019	20.626	0.007	0.007	0.000	0.000	0.000	0.000
150	A	154	HIS	0	-0.055	-0.033	15.342	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.026	-0.001	14.885	0.038	0.038	0.000	0.000	0.000	0.000
152	A	156	PRO	0	-0.030	-0.004	16.740	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.854	-0.950	19.919	0.135	0.135	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-1.030	-1.022	21.915	0.081	0.081	0.000	0.000	0.000	0.000
155	A	159	TRP	0	0.014	0.008	17.180	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	160	LEU	0	0.045	0.005	21.459	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	161	PRO	0	0.000	-0.002	23.134	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	VAL	0	-0.002	0.014	21.865	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	163	LEU	0	0.027	0.007	18.537	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.934	0.984	22.462	-0.126	-0.126	0.000	0.000	0.000	0.000
161	A	165	GLU	-1	-0.925	-0.959	25.381	0.078	0.078	0.000	0.000	0.000	0.000
162	A	166	ILE	0	-0.053	-0.032	21.130	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	167	ILE	0	-0.033	-0.026	20.001	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.861	-0.940	23.614	0.121	0.121	0.000	0.000	0.000	0.000
165	A	169	ASN	0	-0.082	-0.028	27.088	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	170	TYR	0	-0.107	-0.054	23.851	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	171	VAL	0	-0.091	-0.024	22.671	0.001	0.001	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.977	-0.992	24.660	0.109	0.109	0.000	0.000	0.000	0.000
169	A	173	VAL	0	0.022	0.012	27.196	0.009	0.009	0.000	0.000	0.000	0.000
170	A	174	PRO	0	0.000	0.003	26.784	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	175	THR	0	-0.021	-0.011	29.454	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	176	VAL	0	-0.049	0.005	32.340	0.004	0.004	0.000	0.000	0.000	0.000
173	A	177	THR	0	-0.068	-0.048	34.379	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	178	ILE	0	-0.026	-0.019	36.963	0.002	0.002	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.876	-0.918	39.873	0.063	0.063	0.000	0.000	0.000	0.000
176	A	180	ALA	0	-0.010	-0.011	42.261	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.926	-0.972	45.917	0.047	0.047	0.000	0.000	0.000	0.000
178	A	182	PHE	0	-0.032	-0.025	48.969	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	183	GLU	-1	-0.960	-0.967	52.639	0.034	0.034	0.000	0.000	0.000	0.000
180	A	184	ILE	0	-0.016	-0.018	54.490	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	185	THR	0	0.006	-0.002	57.730	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	VAL	0	0.048	0.024	61.197	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	PRO	0	-0.032	-0.006	63.894	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	LYS	1	0.992	0.974	67.170	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	189	PRO	0	-0.033	-0.011	66.952	0.001	0.001	0.000	0.000	0.000	0.000
186	A	190	ASN	0	0.054	0.022	65.443	0.000	0.000	0.000	0.000	0.000	0.000
187	A	191	GLY	0	0.061	0.011	63.885	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	VAL	0	0.002	0.003	58.613	0.001	0.001	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.901	-0.947	59.861	0.025	0.025	0.000	0.000	0.000	0.000
190	A	194	ILE	0	0.001	0.008	60.088	0.000	0.000	0.000	0.000	0.000	0.000
191	A	195	ILE	0	0.033	0.021	56.285	0.001	0.001	0.000	0.000	0.000	0.000
192	A	196	LYS	1	0.914	0.956	55.284	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.923	-0.952	55.690	0.029	0.029	0.000	0.000	0.000	0.000
194	A	198	ALA	0	0.023	-0.002	56.600	0.001	0.001	0.000	0.000	0.000	0.000
195	A	199	LEU	0	-0.033	-0.013	52.018	0.001	0.001	0.000	0.000	0.000	0.000
196	A	200	ILE	0	-0.081	-0.043	52.160	0.002	0.002	0.000	0.000	0.000	0.000
197	A	201	ARG	1	0.937	0.990	52.977	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	202	ALA	0	0.006	-0.012	52.493	0.001	0.001	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.939	0.973	47.273	-0.038	-0.038	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.904	-0.952	49.108	0.037	0.037	0.000	0.000	0.000	0.000
201	A	205	ARG	1	0.850	0.936	49.772	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.036	0.019	47.055	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	ASN	0	0.009	-0.007	44.341	0.001	0.001	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.889	0.957	44.660	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	209	GLU	-1	-0.906	-0.942	43.728	0.049	0.049	0.000	0.000	0.000	0.000
206	A	210	LYS	1	0.869	0.911	39.602	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.845	-0.911	36.641	0.073	0.073	0.000	0.000	0.000	0.000
208	A	212	VAL	0	-0.006	-0.002	38.891	0.002	0.002	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.978	-0.981	38.525	0.057	0.057	0.000	0.000	0.000	0.000
210	A	214	VAL	0	0.003	0.004	41.600	0.001	0.001	0.000	0.000	0.000	0.000
211	A	215	LYS	1	0.932	0.952	38.640	-0.064	-0.064	0.000	0.000	0.000	0.000
212	A	216	PHE	0	0.024	0.022	44.739	0.001	0.001	0.000	0.000	0.000	0.000
213	A	217	THR	0	-0.006	0.014	44.484	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	218	TYR	0	-0.055	-0.043	47.210	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.009	-0.006	47.447	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	GLY	0	0.023	0.028	50.297	0.000	0.000	0.000	0.000	0.000	0.000
217	A	221	ALA	0	-0.060	0.002	53.838	0.000	0.000	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.026	-0.002	56.793	0.000	0.000	0.000	0.000	0.000	0.000
219	A	223	ARG	1	1.001	0.983	50.743	-0.039	-0.039	0.000	0.000	0.000	0.000
220	A	224	TYR	0	-0.030	-0.027	50.794	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	225	ARG	1	0.976	0.986	40.510	-0.059	-0.059	0.000	0.000	0.000	0.000
222	A	226	ILE	0	-0.027	-0.005	45.229	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	ASP	-1	-0.939	-0.976	40.676	0.062	0.062	0.000	0.000	0.000	0.000
224	A	228	ILE	0	-0.024	0.002	41.331	0.000	0.000	0.000	0.000	0.000	0.000
225	A	229	THR	0	-0.054	-0.031	36.069	0.004	0.004	0.000	0.000	0.000	0.000
226	A	230	ALA	0	-0.007	0.009	38.677	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.069	0.023	35.241	0.004	0.004	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.806	-0.953	34.858	0.080	0.080	0.000	0.000	0.000	0.000
229	A	233	TYR	0	-0.001	-0.010	33.376	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	234	TYR	0	-0.006	0.025	38.708	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.859	0.945	40.223	-0.058	-0.058	0.000	0.000	0.000	0.000
232	A	236	ALA	0	0.022	-0.001	39.774	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	237	GLU	-1	-0.926	-0.976	41.883	0.051	0.051	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.826	-0.907	44.302	0.046	0.046	0.000	0.000	0.000	0.000
235	A	239	VAL	0	-0.051	-0.032	43.884	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	240	LEU	0	-0.026	-0.035	45.490	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	241	GLU	-1	-0.924	-0.975	47.514	0.040	0.040	0.000	0.000	0.000	0.000
238	A	242	SER	0	0.031	0.043	49.600	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	243	ILE	0	-0.095	-0.062	47.373	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	244	ALA	0	-0.018	0.008	51.437	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	245	GLU	-1	-0.930	-0.975	53.370	0.033	0.033	0.000	0.000	0.000	0.000
242	A	246	GLU	-1	-0.928	-0.970	54.152	0.033	0.033	0.000	0.000	0.000	0.000
243	A	247	ILE	0	0.015	0.012	52.716	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.021	-0.021	55.845	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	249	ARG	1	0.919	0.963	58.827	-0.031	-0.031	0.000	0.000	0.000	0.000
246	A	250	VAL	0	0.018	0.013	59.309	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	251	ILE	0	0.010	0.018	58.886	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	252	LYS	1	0.953	0.999	61.880	-0.027	-0.027	0.000	0.000	0.000	0.000
249	A	253	GLU	-1	-1.036	-1.009	64.302	0.024	0.024	0.000	0.000	0.000	0.000
250	A	254	ALA	0	-0.064	-0.020	64.629	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	255	GLY	0	-0.075	-0.053	66.586	0.000	0.000	0.000	0.000	0.000	0.000
252	A	256	GLY	0	-0.035	-0.027	63.762	0.000	0.000	0.000	0.000	0.000	0.000
253	A	257	GLU	-1	-0.955	-0.999	62.207	0.028	0.028	0.000	0.000	0.000	0.000
254	A	258	ALA	0	-0.010	0.005	57.092	0.001	0.001	0.000	0.000	0.000	0.000
255	A	259	THR	0	0.022	0.012	56.773	0.000	0.000	0.000	0.000	0.000	0.000
256	A	260	LEU	0	0.057	0.042	49.472	0.001	0.001	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.043	-0.037	50.713	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	262	ARG	1	0.971	0.974	46.126	-0.048	-0.048	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.955	0.983	50.238	-0.036	-0.036	0.000	0.000	0.000	0.000
260	A	264	GLU	-1	-0.943	-0.954	50.971	0.041	0.041	0.000	0.000	0.000	0.000
261	A	265	LYS	1	0.978	0.992	53.260	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ALA)