FMO DATABASE

FMODB ID: 824LY

Calculation Name: 2GU0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GU0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PY93

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4397386.33155
FMO2-HF: Nuclear repulsion	4274662.726768
FMO2-HF: Total energy	-122723.604782
FMO2-MP2: Total energy	-123078.230683

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-9.944	-2.535	10.431	-6.832	-11.01	-0.009

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.008

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	4	LEU	0	0.044	0.021	3.718	-0.847	0.967	-0.003	-0.951	-0.860	0.004
4	A	5	ALA	0	0.037	0.022	6.241	0.593	0.593	0.000	0.000	0.000	0.000
5	A	6	CYS	0	-0.130	-0.047	2.595	0.237	0.232	2.078	-0.726	-1.347	-0.005
6	A	7	PHE	0	-0.036	-0.035	2.460	0.016	0.646	1.314	-0.535	-1.409	-0.003
7	A	8	VAL	0	0.065	0.037	6.998	0.226	0.226	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.014	0.030	9.996	-0.108	-0.108	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.004	-0.011	12.568	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.014	0.012	15.755	0.036	0.036	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.010	-0.023	19.104	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.052	-0.047	22.059	0.008	0.008	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.885	-0.900	24.248	-0.192	-0.192	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.893	-0.943	25.647	-0.238	-0.238	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.882	0.945	22.896	0.246	0.246	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.022	-0.012	17.331	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.012	0.011	19.483	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	TRP	0	0.000	-0.029	11.876	-0.086	-0.086	0.000	0.000	0.000	0.000
19	A	20	TYR	0	0.005	-0.009	14.504	0.071	0.071	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.032	0.004	12.527	-0.091	-0.091	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.013	0.020	8.372	0.048	0.048	0.000	0.000	0.000	0.000
22	A	23	ASN	0	0.004	-0.013	11.248	0.085	0.085	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.910	0.928	12.016	-0.205	-0.205	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.918	0.986	13.046	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.045	0.036	12.998	0.021	0.021	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.017	0.003	8.865	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.019	-0.020	11.504	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.004	-0.027	14.321	0.012	0.012	0.000	0.000	0.000	0.000
29	A	30	MET	0	-0.011	0.013	9.142	0.029	0.029	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.029	-0.018	9.941	0.021	0.021	0.000	0.000	0.000	0.000
31	A	32	CYS	0	-0.096	-0.035	13.736	0.017	0.017	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.019	0.029	16.981	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.868	0.933	17.983	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.016	0.008	16.366	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.773	-0.870	19.214	0.027	0.027	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.956	0.961	17.452	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.863	-0.928	18.620	-0.089	-0.089	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.006	-0.017	18.408	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.811	0.892	14.203	-0.064	-0.064	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.032	0.023	12.814	0.007	0.007	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.031	-0.004	13.448	-0.116	-0.116	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.020	-0.044	9.912	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.023	0.002	13.000	0.058	0.058	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.827	-0.908	14.963	-0.147	-0.147	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.055	-0.027	15.772	0.041	0.041	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.017	0.006	18.245	0.028	0.028	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.029	-0.024	21.519	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.031	-0.028	17.362	0.012	0.012	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.068	0.045	16.875	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.032	0.011	12.994	0.019	0.019	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.024	-0.008	11.562	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.027	0.002	6.880	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.016	0.024	8.232	0.127	0.127	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.015	-0.003	9.162	0.046	0.046	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.918	-0.936	10.059	-0.389	-0.389	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.035	-0.004	5.154	-0.098	-0.098	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.889	0.947	6.190	0.198	0.198	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.048	-0.022	7.305	0.097	0.097	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.798	0.869	2.331	-4.136	-2.577	3.718	-2.297	-2.980	0.000
60	A	61	PHE	0	-0.010	0.004	4.400	0.466	0.665	-0.001	-0.022	-0.177	0.000
61	A	62	LYS	1	0.826	0.936	6.657	-0.763	-0.763	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.027	-0.023	9.527	-0.147	-0.147	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.024	-0.009	12.925	0.041	0.041	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.835	-0.906	15.409	0.545	0.545	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.871	0.932	10.105	-0.827	-0.827	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.011	-0.021	8.567	0.152	0.152	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.045	0.006	6.393	0.318	0.318	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.011	-0.005	2.472	-0.880	-0.715	1.757	-0.639	-1.283	-0.002
69	A	70	ASP	-1	-0.791	-0.890	5.900	0.319	0.319	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.067	-0.063	7.969	-0.163	-0.163	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.802	-0.895	9.552	0.133	0.133	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.011	0.015	11.788	-0.110	-0.110	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.845	-0.934	13.192	0.148	0.148	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.035	-0.041	11.752	-0.096	-0.096	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.024	-0.012	6.201	0.022	0.022	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.017	0.003	10.160	-0.124	-0.124	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.847	-0.893	13.011	-0.113	-0.113	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.010	0.017	5.787	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.049	-0.011	8.615	-0.167	-0.167	0.000	0.000	0.000	0.000
80	A	81	ASN	0	-0.042	-0.046	10.345	-0.075	-0.075	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.035	0.041	12.168	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.001	-0.006	6.981	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.003	0.011	11.526	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.895	-0.939	14.019	-0.283	-0.283	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.063	-0.060	14.048	0.030	0.030	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.008	-0.015	11.224	0.021	0.021	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.021	0.018	15.568	0.024	0.024	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.048	-0.016	18.732	0.044	0.044	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.073	-0.042	16.974	0.026	0.026	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.058	-0.018	20.069	0.032	0.032	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.007	0.011	16.716	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.031	0.006	21.172	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.038	0.011	22.332	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.922	-0.960	23.050	-0.263	-0.263	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.871	0.940	23.487	0.268	0.268	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.017	0.002	15.138	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.026	-0.025	17.336	0.046	0.046	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.022	0.005	13.211	-0.112	-0.112	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.827	-0.913	13.286	-0.741	-0.741	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.006	0.025	11.717	-0.224	-0.224	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.023	0.022	9.794	-0.372	-0.372	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.813	0.876	7.735	0.372	0.372	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.045	-0.030	7.432	-0.132	-0.132	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.062	-0.022	2.247	-1.530	-0.888	0.670	-0.480	-0.833	0.001
105	A	106	VAL	0	0.044	0.023	3.323	1.458	2.198	0.006	-0.298	-0.449	0.000
106	A	107	GLN	0	-0.065	-0.033	3.264	-1.333	-0.534	0.038	-0.441	-0.395	-0.004
107	A	108	VAL	0	0.014	-0.006	2.402	-0.281	0.431	0.856	-0.432	-1.136	0.000
108	A	109	ARG	1	0.907	0.950	5.233	-1.689	-1.641	-0.001	-0.002	-0.044	0.000
109	A	110	HIS	0	-0.025	-0.001	8.193	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.055	-0.004	6.923	0.036	0.036	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.733	-0.847	9.382	0.552	0.552	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.018	-0.013	11.026	0.042	0.042	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.019	0.014	12.646	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.024	-0.007	11.510	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	CYS	0	-0.052	-0.018	14.913	0.024	0.024	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.769	0.859	17.572	0.118	0.118	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.046	-0.027	15.703	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.849	0.924	18.059	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.820	-0.892	20.848	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.004	-0.017	23.419	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.087	-0.042	26.599	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.770	-0.857	22.592	-0.099	-0.099	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.032	0.002	23.812	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.085	-0.049	18.505	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.001	0.025	21.520	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.025	0.006	23.503	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.038	-0.018	24.942	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.063	0.017	21.756	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.963	0.980	21.634	0.158	0.158	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.006	0.003	21.746	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.929	0.969	17.870	0.182	0.182	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.028	0.006	17.360	-0.044	-0.044	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.824	0.893	16.799	0.232	0.232	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.012	0.007	16.506	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.042	0.014	11.874	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	137	MET	0	0.043	0.031	11.945	-0.192	-0.192	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.030	-0.020	12.521	-0.116	-0.116	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.011	0.007	9.998	-0.093	-0.093	0.000	0.000	0.000	0.000
139	A	140	CYS	0	-0.061	-0.035	8.024	-0.324	-0.324	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.088	-0.050	7.301	0.112	0.112	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.034	0.023	10.749	0.035	0.035	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.005	0.003	13.192	0.130	0.130	0.000	0.000	0.000	0.000
143	A	144	ASN	0	-0.015	-0.013	15.545	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.846	-0.908	18.108	-0.286	-0.286	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.020	-0.015	18.153	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.763	-0.865	15.121	-0.222	-0.222	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.023	-0.010	18.840	0.032	0.032	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.063	0.006	20.954	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.014	-0.004	22.176	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.045	-0.020	18.285	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.011	0.022	17.227	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.727	-0.847	12.916	0.032	0.032	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.031	-0.029	15.363	0.021	0.021	0.000	0.000	0.000	0.000
154	A	155	ASN	0	0.036	0.023	18.127	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.864	-0.942	21.212	0.079	0.079	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.009	0.014	22.999	0.004	0.004	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.014	-0.007	24.608	0.005	0.005	0.000	0.000	0.000	0.000
158	A	159	TYR	0	-0.075	-0.072	27.329	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.015	-0.019	27.809	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.758	-0.821	30.366	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.003	-0.023	31.912	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.059	-0.030	31.311	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.005	-0.016	27.352	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.029	0.006	24.772	0.005	0.005	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.038	-0.013	24.115	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.004	0.004	20.329	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.910	0.953	20.605	-0.167	-0.167	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.097	-0.038	14.961	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.802	-0.871	17.347	0.320	0.320	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.035	-0.044	11.962	0.036	0.036	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.081	-0.061	14.662	0.068	0.068	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.022	-0.025	17.220	0.018	0.018	0.000	0.000	0.000	0.000
173	A	174	HIS	0	-0.058	-0.018	11.786	0.079	0.079	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.853	0.911	13.118	-0.243	-0.243	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.080	-0.027	6.937	0.100	0.100	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.022	-0.017	4.406	0.295	0.401	-0.001	-0.009	-0.097	0.000
177	A	178	PRO	0	0.065	0.051	8.930	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.070	-0.032	11.290	0.162	0.162	0.000	0.000	0.000	0.000
179	A	180	MET	0	0.067	0.025	14.043	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.051	-0.009	15.414	-0.055	-0.055	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.807	-0.900	17.320	0.180	0.180	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.873	-0.946	15.394	0.268	0.268	0.000	0.000	0.000	0.000
183	A	184	TYR	0	0.043	0.018	19.375	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.757	0.861	14.215	0.116	0.116	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.005	0.010	20.085	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	187	THR	0	0.030	0.007	19.930	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.006	0.007	22.905	0.008	0.008	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.042	0.034	25.089	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.017	-0.024	27.400	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.890	0.959	23.665	0.209	0.209	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.026	0.007	28.487	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.907	-0.942	31.632	-0.078	-0.078	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.024	-0.016	29.560	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.026	0.022	33.912	0.003	0.003	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.804	-0.906	36.343	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.926	0.962	37.661	0.020	0.020	0.000	0.000	0.000	0.000
197	A	198	ASN	0	0.018	-0.004	35.161	0.004	0.004	0.000	0.000	0.000	0.000
198	A	199	GLN	0	0.053	0.036	32.645	0.007	0.007	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.019	-0.025	33.760	0.006	0.006	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.020	0.001	36.312	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.071	0.038	27.228	0.006	0.006	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.007	-0.005	31.975	0.007	0.007	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.063	-0.044	33.031	0.007	0.007	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.041	0.015	30.391	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.045	0.008	28.166	0.007	0.007	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.867	0.943	30.921	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.017	-0.013	33.149	0.006	0.006	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.040	-0.025	31.396	0.005	0.005	0.000	0.000	0.000	0.000
209	A	210	PHE	0	0.017	0.010	26.041	0.005	0.005	0.000	0.000	0.000	0.000
210	A	211	ASN	0	0.051	0.035	29.218	0.006	0.006	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.912	0.959	28.021	-0.131	-0.131	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.031	-0.021	22.976	0.009	0.009	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.007	0.004	24.873	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.007	0.015	23.753	0.009	0.009	0.000	0.000	0.000	0.000
215	A	216	ILE	0	0.013	0.010	18.703	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.075	0.028	20.214	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	218	HIS	0	-0.017	-0.012	15.303	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.019	0.001	17.621	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.910	0.967	16.061	0.374	0.374	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.962	0.978	19.849	0.138	0.138	0.000	0.000	0.000	0.000
221	A	222	HIS	0	-0.020	-0.003	15.481	0.029	0.029	0.000	0.000	0.000	0.000
222	A	223	TRP	0	-0.007	-0.009	20.410	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.828	0.917	13.141	-0.137	-0.137	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.007	0.015	19.689	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.004	-0.003	18.791	0.025	0.025	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.074	0.036	21.536	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	228	HIS	0	0.068	0.017	23.348	0.010	0.010	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.060	-0.020	24.999	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.068	-0.045	18.634	0.060	0.060	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.015	0.002	20.514	0.006	0.006	0.000	0.000	0.000	0.000
231	A	232	MET	0	0.053	0.027	21.850	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	233	SER	0	0.052	0.043	17.411	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	234	HIS	0	-0.020	-0.013	15.148	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.056	0.022	17.891	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.882	-0.924	18.634	0.186	0.186	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.849	0.931	11.757	-0.483	-0.483	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.018	0.012	15.776	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.775	-0.884	17.487	0.006	0.006	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.872	0.897	15.654	-0.214	-0.214	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.904	0.959	12.024	0.359	0.359	0.000	0.000	0.000	0.000
241	A	242	ILE	0	0.003	0.000	16.097	-0.036	-0.036	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.802	0.915	18.625	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.098	-0.041	15.896	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.854	-0.906	18.063	-0.148	-0.148	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.910	0.946	16.521	0.200	0.200	0.000	0.000	0.000	0.000
246	A	254	TYR	0	-0.033	-0.042	20.795	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	255	ASP	-1	-0.878	-0.968	22.565	-0.106	-0.106	0.000	0.000	0.000	0.000
248	A	256	ASP	-1	-0.812	-0.878	23.923	-0.035	-0.035	0.000	0.000	0.000	0.000
249	A	257	GLY	0	-0.041	-0.014	25.212	0.008	0.008	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.892	-0.958	27.204	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	259	MET	0	-0.013	0.023	27.612	0.000	0.000	0.000	0.000	0.000	0.000
252	A	260	ALA	0	-0.001	-0.010	30.119	0.008	0.008	0.000	0.000	0.000	0.000
253	A	261	PHE	0	-0.057	-0.033	25.649	0.008	0.008	0.000	0.000	0.000	0.000
254	A	262	VAL	0	-0.036	0.004	25.716	0.011	0.011	0.000	0.000	0.000	0.000
255	A	263	HIS	0	-0.013	-0.008	26.583	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	264	PRO	0	0.031	0.001	28.208	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	265	GLY	0	0.029	0.013	29.659	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	266	TRP	0	-0.002	-0.014	19.090	0.012	0.012	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.797	0.888	26.409	0.021	0.021	0.000	0.000	0.000	0.000
260	A	268	THR	0	0.014	0.001	28.214	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	269	CYS	0	-0.059	0.005	26.298	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	270	ILE	0	0.052	-0.003	22.213	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	271	GLY	0	0.055	0.032	25.355	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	272	GLN	0	-0.022	-0.027	28.480	0.000	0.000	0.000	0.000	0.000	0.000
265	A	273	LEU	0	-0.026	-0.008	22.674	0.000	0.000	0.000	0.000	0.000	0.000
266	A	274	CYS	0	-0.068	-0.030	24.804	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	275	GLY	0	-0.009	0.012	26.557	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	276	GLY	0	0.021	0.010	28.552	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	277	THR	0	-0.087	-0.033	29.444	0.007	0.007	0.000	0.000	0.000	0.000
270	A	278	THR	0	0.036	0.012	27.544	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	PHE	0	0.107	0.040	23.255	0.004	0.004	0.000	0.000	0.000	0.000
272	A	280	GLU	-1	-0.868	-0.927	26.216	0.096	0.096	0.000	0.000	0.000	0.000
273	A	281	VAL	0	-0.010	-0.014	28.967	0.001	0.001	0.000	0.000	0.000	0.000
274	A	282	ALA	0	0.026	0.016	27.553	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	283	LYS	1	0.806	0.906	26.157	-0.100	-0.100	0.000	0.000	0.000	0.000
276	A	284	THR	0	0.035	0.007	27.667	0.010	0.010	0.000	0.000	0.000	0.000
277	A	285	SER	0	-0.033	-0.001	30.627	0.004	0.004	0.000	0.000	0.000	0.000
278	A	286	LEU	0	-0.002	0.009	24.935	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	287	TYR	0	0.012	-0.004	28.953	0.000	0.000	0.000	0.000	0.000	0.000
280	A	288	SER	0	-0.029	-0.029	31.425	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	289	ILE	0	-0.029	0.002	33.015	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	290	LYS	1	0.901	0.953	34.016	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	291	PRO	0	0.058	0.022	34.020	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	292	SER	0	0.064	0.035	35.857	0.001	0.001	0.000	0.000	0.000	0.000
285	A	293	LYS	1	1.006	0.971	38.612	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	294	THR	0	0.040	0.023	40.437	0.002	0.002	0.000	0.000	0.000	0.000
287	A	295	VAL	0	0.065	0.033	35.261	0.000	0.000	0.000	0.000	0.000	0.000
288	A	296	ARG	1	0.898	0.969	38.655	-0.029	-0.029	0.000	0.000	0.000	0.000
289	A	297	THR	0	0.047	0.026	40.122	0.003	0.003	0.000	0.000	0.000	0.000
290	A	298	ALA	0	0.015	0.017	39.485	0.000	0.000	0.000	0.000	0.000	0.000
291	A	299	THR	0	-0.058	-0.040	36.472	0.002	0.002	0.000	0.000	0.000	0.000
292	A	300	ASN	0	-0.026	-0.020	39.321	0.001	0.001	0.000	0.000	0.000	0.000
293	A	301	LYS	1	0.825	0.897	42.557	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	302	ILE	0	-0.001	0.012	37.304	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	303	GLU	-1	-0.920	-0.959	41.137	0.042	0.042	0.000	0.000	0.000	0.000
296	A	304	SER	0	0.013	-0.010	42.248	0.000	0.000	0.000	0.000	0.000	0.000
297	A	305	ASP	-1	-0.842	-0.903	44.214	0.013	0.013	0.000	0.000	0.000	0.000
298	A	306	LEU	0	-0.041	-0.008	39.790	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	307	ILE	0	-0.052	-0.017	43.890	0.001	0.001	0.000	0.000	0.000	0.000
300	A	308	SER	0	-0.070	-0.032	46.649	0.000	0.000	0.000	0.000	0.000	0.000
301	A	309	MET	0	-0.003	0.010	46.657	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)