FMO DATABASE

FMODB ID: N1J4Q

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	OptAll
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	-4402237.310904
FMO2-HF: Nuclear repulsion	4279512.445942
FMO2-HF: Total energy	-122724.864962
FMO2-MP2: Total energy	-123079.33219

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.
-10.13	-3.174	11.414	-7.198	-11.172	-0.001

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 : 0.028 / q_NPA : -0.003

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	0.042	0.026	3.574	-1.291	0.410	0.007	-0.891	-0.818	0.003
4	A	5	ALA	0	0.038	0.014	6.129	0.498	0.498	0.000	0.000	0.000	0.000
5	A	6	CYS	0	-0.119	-0.041	2.669	0.643	0.778	1.829	-0.681	-1.282	-0.005
6	A	7	PHE	0	-0.015	-0.008	2.453	-0.115	0.536	1.053	-0.517	-1.186	-0.002
7	A	8	VAL	0	0.057	0.032	6.992	0.227	0.227	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.012	0.020	9.875	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.009	-0.009	12.744	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.001	-0.003	16.025	0.036	0.036	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.004	-0.016	19.362	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.045	-0.044	22.333	0.010	0.010	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.862	-0.881	24.233	-0.190	-0.190	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.902	-0.948	25.792	-0.233	-0.233	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.819	0.919	22.609	0.258	0.258	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.005	0.003	17.265	0.006	0.006	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.018	0.014	19.617	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	19	TRP	0	0.001	-0.029	11.828	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	20	TYR	0	0.015	0.004	14.694	0.060	0.060	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.020	-0.008	12.767	-0.080	-0.080	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.016	0.027	8.585	0.050	0.050	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.002	-0.015	11.368	0.062	0.062	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.904	0.915	12.031	-0.149	-0.149	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.898	0.966	13.069	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.052	0.046	13.341	0.028	0.028	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.004	0.001	9.008	0.013	0.013	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.037	-0.043	11.651	0.022	0.022	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.009	-0.017	14.440	0.021	0.021	0.000	0.000	0.000	0.000
29	A	30	MET	0	0.018	0.020	9.442	0.037	0.037	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.023	-0.012	10.180	0.033	0.033	0.000	0.000	0.000	0.000
31	A	32	CYS	0	-0.085	-0.029	13.990	0.022	0.022	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.029	0.033	17.287	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.810	0.889	18.345	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.037	0.019	17.316	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.755	-0.849	19.708	0.061	0.061	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.931	0.949	17.406	-0.075	-0.075	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.847	-0.925	18.393	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	39	GLN	0	0.017	0.000	18.402	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.806	0.899	13.829	-0.118	-0.118	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.019	0.010	12.615	0.012	0.012	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.023	-0.002	13.384	-0.116	-0.116	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.019	-0.047	10.065	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.026	0.020	13.558	0.050	0.050	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.810	-0.912	15.331	-0.146	-0.146	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.057	-0.038	16.190	0.041	0.041	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.018	-0.001	18.605	0.025	0.025	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.043	-0.028	21.939	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.025	-0.023	17.621	0.014	0.014	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.081	0.056	17.383	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.027	0.015	13.237	0.021	0.021	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.006	0.006	11.852	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.006	0.000	7.159	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.006	0.009	8.879	0.120	0.120	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.008	-0.004	9.571	0.065	0.065	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.857	-0.912	9.184	-0.235	-0.235	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.035	-0.001	4.820	0.035	0.035	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.876	0.934	5.922	0.219	0.219	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.022	-0.021	7.483	0.057	0.057	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.770	0.865	2.247	-5.284	-3.371	4.621	-2.953	-3.581	0.001
60	A	61	PHE	0	-0.023	0.000	4.139	0.151	0.418	0.000	-0.050	-0.217	0.000
61	A	62	LYS	1	0.819	0.919	6.701	-0.623	-0.623	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.038	-0.033	9.605	-0.127	-0.127	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.023	-0.013	13.057	0.032	0.032	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.799	-0.888	15.115	0.598	0.598	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.825	0.913	10.304	-0.871	-0.871	0.000	0.000	0.000	0.000
66	A	67	TYR	0	0.000	-0.019	8.207	0.100	0.100	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.025	0.002	6.310	0.305	0.305	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.002	-0.010	2.348	-0.949	-0.819	1.666	-0.594	-1.202	-0.001
69	A	70	ASP	-1	-0.811	-0.892	5.761	0.274	0.274	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.046	-0.056	8.010	-0.156	-0.156	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.791	-0.865	9.599	0.106	0.106	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.011	0.011	11.725	-0.096	-0.096	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.813	-0.919	13.181	0.081	0.081	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.045	-0.038	11.797	-0.088	-0.088	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.023	-0.019	6.126	0.014	0.014	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.014	0.000	10.354	-0.125	-0.125	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.854	-0.900	13.183	-0.170	-0.170	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.016	-0.001	5.747	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.029	-0.011	8.925	-0.145	-0.145	0.000	0.000	0.000	0.000
80	A	81	ASN	0	-0.039	-0.032	10.586	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.049	0.040	12.258	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.009	-0.005	7.137	-0.053	-0.053	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.008	0.008	11.740	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.894	-0.944	14.304	-0.298	-0.298	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.067	-0.052	14.117	0.038	0.038	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.003	-0.009	11.561	0.018	0.018	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.021	0.013	15.978	0.037	0.037	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.078	-0.038	19.116	0.042	0.042	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.048	-0.034	16.942	0.027	0.027	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.016	0.012	19.910	0.028	0.028	0.000	0.000	0.000	0.000
91	A	92	MET	0	0.014	0.015	17.291	0.006	0.006	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.027	0.017	21.637	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.015	-0.030	22.620	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.937	-0.976	23.480	-0.242	-0.242	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.859	0.938	23.534	0.256	0.256	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.009	0.015	15.191	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.036	-0.027	17.304	0.051	0.051	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.025	0.001	13.080	-0.099	-0.099	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.839	-0.917	12.840	-0.681	-0.681	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.014	0.021	11.599	-0.205	-0.205	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.008	0.015	9.639	-0.309	-0.309	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.783	0.867	7.594	0.246	0.246	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.010	-0.007	7.610	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.064	-0.027	2.141	-1.406	-0.920	1.407	-0.717	-1.175	0.005
105	A	106	VAL	0	0.033	0.024	3.384	1.420	2.025	0.003	-0.195	-0.414	0.000
106	A	107	GLN	0	-0.053	-0.029	3.522	-1.168	-0.657	0.008	-0.265	-0.254	-0.002
107	A	108	VAL	0	0.004	-0.010	2.514	-0.008	0.454	0.821	-0.329	-0.954	0.000
108	A	109	ARG	1	0.894	0.937	5.446	-1.016	-1.016	0.000	0.000	0.000	0.000
109	A	110	HIS	0	-0.029	-0.010	8.779	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.060	0.013	6.924	0.053	0.053	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.742	-0.852	9.465	0.343	0.343	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.033	-0.023	11.097	0.056	0.056	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.024	0.008	12.748	0.004	0.004	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.024	-0.013	11.415	0.011	0.011	0.000	0.000	0.000	0.000
115	A	116	CYS	0	-0.056	-0.021	14.808	0.033	0.033	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.757	0.835	17.489	0.170	0.170	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.063	-0.028	15.371	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.858	0.921	17.691	0.063	0.063	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.791	-0.872	20.720	-0.040	-0.040	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.019	-0.018	23.216	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.075	-0.037	26.331	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.762	-0.835	22.396	-0.138	-0.138	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.005	-0.006	23.919	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.066	-0.040	18.370	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	126	ASN	0	0.008	0.019	21.252	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.029	0.021	23.216	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.023	-0.018	24.669	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.053	0.008	21.721	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.952	0.979	21.361	0.167	0.167	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.006	-0.001	21.656	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.910	0.953	17.560	0.211	0.211	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.035	0.017	17.010	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.823	0.891	16.629	0.247	0.247	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.022	0.014	16.529	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.043	0.018	11.572	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	137	MET	0	0.047	0.031	11.952	-0.198	-0.198	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.037	-0.021	13.007	-0.092	-0.092	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.001	0.018	10.201	-0.075	-0.075	0.000	0.000	0.000	0.000
139	A	140	CYS	0	-0.062	-0.041	8.375	-0.360	-0.360	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.077	-0.043	7.378	0.112	0.112	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.023	0.017	10.887	0.067	0.067	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.002	0.005	13.406	0.125	0.125	0.000	0.000	0.000	0.000
143	A	144	ASN	0	0.011	-0.002	15.719	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.823	-0.888	18.238	-0.291	-0.291	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.020	-0.016	18.308	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.719	-0.825	15.472	-0.272	-0.272	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.008	-0.015	19.114	0.028	0.028	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.026	-0.006	21.846	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.004	-0.005	22.805	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.048	-0.021	18.746	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.006	0.005	17.763	-0.043	-0.043	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.723	-0.846	13.460	-0.081	-0.081	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.015	-0.013	15.899	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	ASN	0	0.032	0.000	18.472	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.906	-0.937	21.358	0.034	0.034	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.011	-0.021	23.299	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.001	0.013	24.791	0.006	0.006	0.000	0.000	0.000	0.000
158	A	159	TYR	0	-0.079	-0.068	27.454	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.012	-0.022	28.118	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.767	-0.846	30.485	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.017	-0.006	32.218	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.050	-0.028	31.634	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.012	-0.005	27.622	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.050	0.020	24.993	0.008	0.008	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.047	-0.022	24.088	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.006	0.001	20.460	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.870	0.932	20.433	-0.110	-0.110	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.085	-0.025	15.173	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.765	-0.857	17.263	0.241	0.241	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.046	-0.043	12.247	0.014	0.014	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.074	-0.060	14.361	0.082	0.082	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.022	-0.032	16.843	0.031	0.031	0.000	0.000	0.000	0.000
173	A	174	HIS	0	-0.066	-0.019	11.435	0.051	0.051	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.858	0.910	12.930	-0.122	-0.122	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.025	0.006	7.015	0.020	0.020	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.008	-0.015	4.444	0.274	0.369	-0.001	-0.006	-0.089	0.000
177	A	178	PRO	0	0.081	0.068	8.938	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.052	-0.020	11.166	0.158	0.158	0.000	0.000	0.000	0.000
179	A	180	MET	0	0.034	0.011	13.987	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.040	-0.011	15.290	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.798	-0.886	17.218	0.116	0.116	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.835	-0.916	15.222	0.193	0.193	0.000	0.000	0.000	0.000
183	A	184	TYR	0	0.020	0.001	19.132	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.745	0.872	14.202	0.202	0.202	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.001	0.016	19.906	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	THR	0	0.005	-0.001	20.420	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.029	0.019	23.242	0.011	0.011	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.030	0.019	25.579	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.030	-0.033	27.955	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.903	0.944	23.617	0.225	0.225	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.001	0.009	28.411	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.861	-0.912	31.242	-0.087	-0.087	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.019	-0.014	29.788	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.029	0.023	34.162	0.003	0.003	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.802	-0.900	36.584	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.933	0.977	37.619	0.029	0.029	0.000	0.000	0.000	0.000
197	A	198	ASN	0	0.031	0.005	35.305	0.005	0.005	0.000	0.000	0.000	0.000
198	A	199	GLN	0	0.054	0.024	32.600	0.004	0.004	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.044	-0.032	33.776	0.005	0.005	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.022	-0.013	36.339	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.055	0.034	27.170	0.005	0.005	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.017	0.002	31.835	0.006	0.006	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.065	-0.037	32.887	0.007	0.007	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.053	0.031	30.175	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.020	0.009	27.991	0.007	0.007	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.862	0.926	30.767	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.024	-0.005	32.808	0.005	0.005	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.052	-0.037	31.642	0.006	0.006	0.000	0.000	0.000	0.000
209	A	210	PHE	0	0.028	0.010	25.773	0.004	0.004	0.000	0.000	0.000	0.000
210	A	211	ASN	0	0.040	0.024	28.877	0.008	0.008	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.923	0.966	27.625	-0.103	-0.103	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.034	-0.013	22.800	0.012	0.012	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.015	-0.004	24.315	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.020	0.022	23.499	0.004	0.004	0.000	0.000	0.000	0.000
215	A	216	ILE	0	0.003	0.001	18.837	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.052	0.028	20.106	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	218	HIS	0	-0.007	-0.017	15.764	0.002	0.002	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.006	0.001	17.514	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.860	0.942	16.532	0.356	0.356	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.906	0.960	20.283	0.144	0.144	0.000	0.000	0.000	0.000
221	A	222	HIS	0	-0.035	-0.019	15.488	0.025	0.025	0.000	0.000	0.000	0.000
222	A	223	TRP	0	-0.004	-0.010	20.254	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.805	0.897	13.254	-0.040	-0.040	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.001	0.014	19.656	0.004	0.004	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.013	-0.005	18.417	0.018	0.018	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.068	0.033	21.119	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	228	HIS	0	0.013	-0.001	23.086	0.010	0.010	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.032	-0.017	24.772	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.023	-0.018	18.370	0.057	0.057	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.001	0.018	20.180	0.004	0.004	0.000	0.000	0.000	0.000
231	A	232	MET	0	0.056	0.022	21.741	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	233	SER	0	0.010	0.007	17.344	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	234	HIS	0	-0.034	-0.031	14.904	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.044	0.026	17.858	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.825	-0.900	18.362	0.189	0.189	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.869	0.943	12.521	-0.389	-0.389	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.024	0.022	15.437	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.787	-0.894	17.563	0.025	0.025	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.851	0.905	15.684	-0.230	-0.230	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.930	0.980	12.612	0.317	0.317	0.000	0.000	0.000	0.000
241	A	242	ILE	0	0.028	0.022	15.791	-0.038	-0.038	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.795	0.892	18.446	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.117	-0.077	15.478	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.838	-0.894	17.451	-0.135	-0.135	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.851	0.919	16.089	0.154	0.154	0.000	0.000	0.000	0.000
246	A	254	TYR	0	-0.018	-0.039	20.806	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	255	ASP	-1	-0.873	-0.951	22.512	-0.118	-0.118	0.000	0.000	0.000	0.000
248	A	256	ASP	-1	-0.817	-0.894	23.303	-0.054	-0.054	0.000	0.000	0.000	0.000
249	A	257	GLY	0	-0.008	-0.015	25.158	0.006	0.006	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.872	-0.933	27.206	-0.045	-0.045	0.000	0.000	0.000	0.000
251	A	259	MET	0	-0.033	0.021	27.468	0.003	0.003	0.000	0.000	0.000	0.000
252	A	260	ALA	0	0.003	-0.009	29.998	0.007	0.007	0.000	0.000	0.000	0.000
253	A	261	PHE	0	-0.053	-0.033	25.599	0.009	0.009	0.000	0.000	0.000	0.000
254	A	262	VAL	0	-0.029	0.004	25.573	0.009	0.009	0.000	0.000	0.000	0.000
255	A	263	HIS	0	0.000	0.004	26.686	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	264	PRO	0	0.020	-0.011	28.466	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	265	GLY	0	0.061	0.037	29.950	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	266	TRP	0	-0.006	-0.009	19.263	0.014	0.014	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.794	0.891	26.461	0.035	0.035	0.000	0.000	0.000	0.000
260	A	268	THR	0	-0.012	-0.022	28.287	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	269	CYS	0	-0.056	-0.016	26.050	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	270	ILE	0	0.054	0.008	22.057	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	271	GLY	0	0.051	0.037	25.248	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	272	GLN	0	0.007	0.000	28.441	0.001	0.001	0.000	0.000	0.000	0.000
265	A	273	LEU	0	-0.039	-0.008	22.700	0.000	0.000	0.000	0.000	0.000	0.000
266	A	274	CYS	0	-0.070	-0.038	24.902	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	275	GLY	0	-0.004	0.015	26.526	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	276	GLY	0	0.001	0.004	27.990	0.001	0.001	0.000	0.000	0.000	0.000
269	A	277	THR	0	-0.086	-0.045	28.943	0.008	0.008	0.000	0.000	0.000	0.000
270	A	278	THR	0	0.026	0.006	27.045	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	PHE	0	0.080	0.017	23.336	0.001	0.001	0.000	0.000	0.000	0.000
272	A	280	GLU	-1	-0.852	-0.909	25.952	0.105	0.105	0.000	0.000	0.000	0.000
273	A	281	VAL	0	0.017	0.019	28.713	0.000	0.000	0.000	0.000	0.000	0.000
274	A	282	ALA	0	0.033	0.006	27.132	0.000	0.000	0.000	0.000	0.000	0.000
275	A	283	LYS	1	0.823	0.908	25.966	-0.108	-0.108	0.000	0.000	0.000	0.000
276	A	284	THR	0	-0.002	-0.004	27.748	0.006	0.006	0.000	0.000	0.000	0.000
277	A	285	SER	0	0.011	0.015	30.344	0.002	0.002	0.000	0.000	0.000	0.000
278	A	286	LEU	0	-0.042	-0.016	24.811	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	287	TYR	0	-0.005	-0.003	28.844	0.000	0.000	0.000	0.000	0.000	0.000
280	A	288	SER	0	-0.018	-0.019	31.728	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	289	ILE	0	-0.040	-0.015	33.226	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	290	LYS	1	0.920	0.961	34.058	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	291	PRO	0	0.053	0.024	33.724	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	292	SER	0	0.069	0.039	35.925	0.002	0.002	0.000	0.000	0.000	0.000
285	A	293	LYS	1	1.015	0.984	38.798	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	294	THR	0	0.049	0.044	40.174	0.002	0.002	0.000	0.000	0.000	0.000
287	A	295	VAL	0	0.072	0.036	34.920	0.001	0.001	0.000	0.000	0.000	0.000
288	A	296	ARG	1	0.847	0.931	38.394	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	297	THR	0	0.033	0.013	40.099	0.002	0.002	0.000	0.000	0.000	0.000
290	A	298	ALA	0	0.010	0.007	39.361	0.000	0.000	0.000	0.000	0.000	0.000
291	A	299	THR	0	-0.019	-0.015	36.344	0.001	0.001	0.000	0.000	0.000	0.000
292	A	300	ASN	0	-0.024	-0.023	39.306	0.000	0.000	0.000	0.000	0.000	0.000
293	A	301	LYS	1	0.806	0.893	42.710	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	302	ILE	0	0.005	-0.003	37.446	0.000	0.000	0.000	0.000	0.000	0.000
295	A	303	GLU	-1	-0.893	-0.943	41.081	0.029	0.029	0.000	0.000	0.000	0.000
296	A	304	SER	0	0.005	-0.007	42.240	0.001	0.001	0.000	0.000	0.000	0.000
297	A	305	ASP	-1	-0.838	-0.897	44.198	0.003	0.003	0.000	0.000	0.000	0.000
298	A	306	LEU	0	-0.052	-0.024	39.644	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	307	ILE	0	-0.036	-0.010	43.726	0.001	0.001	0.000	0.000	0.000	0.000
300	A	308	SER	0	-0.055	-0.025	46.601	0.000	0.000	0.000	0.000	0.000	0.000
301	A	309	MET	0	-0.022	0.006	46.553	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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