FMO DATABASE

FMODB ID: G5331

Calculation Name: 1O59-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O59

Chain ID: A

ChEMBL ID:

UniProt ID: P25335

Base Structure: X-ray

Registration Date: 2023-09-24

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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5050264.716002
FMO2-HF: Nuclear repulsion	4922095.807705
FMO2-HF: Total energy	-128168.908298
FMO2-MP2: Total energy	-128547.323086

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-41.338	-36.579	14.849	-7.426	-12.18	-0.052

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.026

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	2	LYS	1	0.863	0.952	3.879	-3.161	-1.874	-0.007	-0.540	-0.740	0.002
4	A	3	PHE	0	0.049	0.011	5.824	-0.269	-0.269	0.000	0.000	0.000	0.000
5	A	4	PHE	0	-0.056	-0.036	9.793	0.007	0.007	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.046	0.004	13.246	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.035	0.016	16.371	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	7	ALA	0	-0.050	-0.030	19.498	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.827	-0.883	16.468	0.497	0.497	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.775	-0.865	17.644	0.447	0.447	0.000	0.000	0.000	0.000
11	A	10	ALA	0	-0.013	-0.006	19.181	0.020	0.020	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.861	-0.940	16.575	0.419	0.419	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.018	0.016	12.581	0.040	0.040	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.909	0.939	16.010	-0.344	-0.344	0.000	0.000	0.000	0.000
15	A	14	SER	0	-0.074	-0.035	18.233	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.048	-0.024	11.956	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	16	ILE	0	0.046	0.036	13.130	0.029	0.029	0.000	0.000	0.000	0.000
18	A	17	ILE	0	0.027	0.024	16.058	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.022	-0.014	19.537	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.905	0.952	14.571	-0.588	-0.588	0.000	0.000	0.000	0.000
21	A	20	ASN	0	-0.018	-0.023	12.290	0.007	0.007	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.785	0.914	15.964	-0.376	-0.376	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.022	-0.009	16.662	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	23	VAL	0	0.010	-0.003	18.747	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.784	-0.915	19.076	0.431	0.431	0.000	0.000	0.000	0.000
26	A	25	VAL	0	-0.042	-0.028	18.156	-0.047	-0.047	0.000	0.000	0.000	0.000
27	A	26	ILE	0	0.036	0.017	18.268	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.070	0.055	21.689	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	28	SER	0	0.049	0.008	24.108	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.806	0.884	25.950	-0.274	-0.274	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.101	-0.057	23.852	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	31	GLY	0	-0.006	-0.001	28.097	0.000	0.000	0.000	0.000	0.000	0.000
33	A	32	GLY	0	-0.023	0.012	25.047	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	33	GLN	0	-0.029	-0.033	25.634	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.023	0.012	24.937	0.011	0.011	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.050	-0.013	25.624	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.011	-0.018	26.002	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	37	PHE	0	0.038	0.002	24.760	0.016	0.016	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.039	-0.020	24.138	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.809	-0.921	25.974	0.064	0.064	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.789	-0.898	26.495	0.127	0.127	0.000	0.000	0.000	0.000
42	A	41	TRP	0	-0.092	-0.021	28.778	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	42	PHE	0	-0.052	-0.035	29.027	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.029	-0.004	28.234	0.002	0.002	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.027	0.023	28.344	0.001	0.001	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.038	-0.010	25.136	0.011	0.011	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.944	-0.974	25.459	0.161	0.161	0.000	0.000	0.000	0.000
48	A	47	ASN	0	-0.043	-0.026	27.074	0.010	0.010	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.038	0.003	20.705	0.015	0.015	0.000	0.000	0.000	0.000
50	A	49	ILE	0	0.030	0.019	22.163	0.025	0.025	0.000	0.000	0.000	0.000
51	A	50	GLN	0	0.008	0.018	24.411	0.007	0.007	0.000	0.000	0.000	0.000
52	A	51	PRO	0	-0.030	-0.013	26.306	0.019	0.019	0.000	0.000	0.000	0.000
53	A	52	THR	0	-0.005	0.011	27.749	0.011	0.011	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.004	0.002	26.569	0.013	0.013	0.000	0.000	0.000	0.000
55	A	54	PRO	0	0.027	0.021	24.602	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	55	ILE	0	-0.045	-0.028	27.861	0.000	0.000	0.000	0.000	0.000	0.000
57	A	56	ARG	1	0.882	0.950	30.810	-0.124	-0.124	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.941	-0.963	32.420	0.098	0.098	0.000	0.000	0.000	0.000
59	A	67	TRP	0	0.038	0.022	32.167	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	68	TYR	0	-0.045	-0.064	28.098	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.811	-0.869	28.994	0.174	0.174	0.000	0.000	0.000	0.000
62	A	70	GLY	0	-0.007	-0.034	25.755	0.017	0.017	0.000	0.000	0.000	0.000
63	A	71	TRP	0	-0.048	-0.001	19.521	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	72	GLU	-1	-0.845	-0.938	24.156	0.118	0.118	0.000	0.000	0.000	0.000
65	A	73	THR	0	-0.056	-0.025	23.998	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.817	0.865	25.117	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.939	0.962	26.903	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	76	HIS	0	-0.051	-0.028	26.758	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	77	ASN	0	0.002	0.000	22.609	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.953	-0.971	25.130	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	79	MET	0	-0.069	-0.027	23.148	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	80	GLU	-1	-0.866	-0.941	16.050	-0.131	-0.131	0.000	0.000	0.000	0.000
73	A	81	TYR	0	-0.050	-0.069	17.502	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.687	-0.750	19.572	0.069	0.069	0.000	0.000	0.000	0.000
75	A	83	TRP	0	-0.006	-0.026	19.331	0.009	0.009	0.000	0.000	0.000	0.000
76	A	84	VAL	0	0.011	0.011	20.205	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	85	ILE	0	-0.016	0.006	20.474	0.021	0.021	0.000	0.000	0.000	0.000
78	A	86	ILE	0	-0.013	-0.018	20.354	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	87	LYS	1	0.898	0.966	21.581	-0.151	-0.151	0.000	0.000	0.000	0.000
80	A	88	MET	0	-0.030	-0.016	17.898	0.008	0.008	0.000	0.000	0.000	0.000
81	A	89	GLY	0	0.012	0.025	23.133	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	90	VAL	0	-0.087	-0.057	22.297	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	91	ALA	0	-0.002	-0.012	24.739	0.000	0.000	0.000	0.000	0.000	0.000
84	A	92	ALA	0	0.057	0.022	21.620	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.031	-0.014	18.353	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	94	HIS	0	-0.027	0.014	14.393	-0.069	-0.069	0.000	0.000	0.000	0.000
87	A	95	ILE	0	0.030	0.015	11.279	0.021	0.021	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.054	-0.026	9.720	0.254	0.254	0.000	0.000	0.000	0.000
89	A	97	GLY	0	0.019	-0.007	9.740	0.409	0.409	0.000	0.000	0.000	0.000
90	A	98	GLY	0	0.015	0.007	11.207	-0.123	-0.123	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.830	-0.888	13.614	0.483	0.483	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.043	0.032	13.802	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	101	ASP	-1	-0.835	-0.918	16.057	0.314	0.314	0.000	0.000	0.000	0.000
94	A	102	THR	0	0.022	-0.008	17.731	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	103	ALA	0	0.000	0.011	20.468	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	104	PHE	0	-0.017	-0.036	23.716	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	105	PHE	0	0.010	0.043	22.791	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	106	ASN	0	-0.057	-0.041	23.118	0.027	0.027	0.000	0.000	0.000	0.000
99	A	107	GLY	0	0.017	-0.004	23.372	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	108	ASN	0	-0.060	-0.032	23.177	0.001	0.001	0.000	0.000	0.000	0.000
101	A	109	HIS	0	0.035	0.016	17.847	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	110	ALA	0	0.033	0.009	16.931	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	111	PRO	0	-0.029	0.002	16.544	0.031	0.031	0.000	0.000	0.000	0.000
104	A	112	PHE	0	0.026	0.003	11.157	0.013	0.013	0.000	0.000	0.000	0.000
105	A	113	VAL	0	-0.004	0.014	11.681	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	114	SER	0	-0.053	-0.016	9.895	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	115	ILE	0	-0.010	-0.009	10.591	0.084	0.084	0.000	0.000	0.000	0.000
108	A	116	GLU	-1	-0.728	-0.850	11.131	0.091	0.091	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.042	-0.032	13.695	0.022	0.022	0.000	0.000	0.000	0.000
110	A	118	LEU	0	0.081	0.048	15.734	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	119	TYR	0	-0.043	-0.052	18.673	0.032	0.032	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.825	-0.919	21.126	0.127	0.127	0.000	0.000	0.000	0.000
113	A	121	GLU	-1	-0.910	-0.921	24.758	0.166	0.166	0.000	0.000	0.000	0.000
114	A	122	GLY	0	-0.008	-0.007	27.849	0.000	0.000	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.874	-0.919	29.649	0.144	0.144	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.966	-0.991	28.845	0.096	0.096	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.007	-0.018	31.277	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	126	ASN	0	-0.055	-0.023	29.580	0.004	0.004	0.000	0.000	0.000	0.000
119	A	127	ILE	0	0.028	0.021	23.316	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	128	VAL	0	0.026	0.021	26.096	0.001	0.001	0.000	0.000	0.000	0.000
121	A	129	GLU	-1	-0.762	-0.877	20.201	0.056	0.056	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.906	-0.955	21.765	0.044	0.044	0.000	0.000	0.000	0.000
123	A	131	ASP	-1	-0.803	-0.877	22.705	0.103	0.103	0.000	0.000	0.000	0.000
124	A	132	SER	0	0.010	-0.015	21.435	0.003	0.003	0.000	0.000	0.000	0.000
125	A	133	ARG	1	0.693	0.820	20.362	-0.125	-0.125	0.000	0.000	0.000	0.000
126	A	134	TRP	0	-0.084	-0.027	17.230	0.062	0.062	0.000	0.000	0.000	0.000
127	A	135	VAL	0	-0.009	0.003	12.239	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	136	GLU	-1	-0.846	-0.908	9.191	-0.287	-0.287	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.076	-0.042	8.660	0.228	0.228	0.000	0.000	0.000	0.000
130	A	138	VAL	0	-0.047	-0.037	6.597	0.615	0.615	0.000	0.000	0.000	0.000
131	A	139	GLU	-1	-0.780	-0.877	1.946	-20.760	-19.447	8.271	-5.035	-4.548	-0.071
132	A	140	LYS	1	0.867	0.918	6.537	0.408	0.408	0.000	0.000	0.000	0.000
133	A	141	PHE	0	-0.083	-0.037	6.649	-0.066	-0.066	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.907	-0.955	8.338	0.276	0.276	0.000	0.000	0.000	0.000
135	A	143	CYS	0	-0.087	-0.030	11.431	0.113	0.113	0.000	0.000	0.000	0.000
136	A	144	GLY	0	0.049	0.018	14.121	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	145	PRO	0	-0.029	-0.003	17.224	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	146	SER	0	-0.013	-0.005	20.854	0.010	0.010	0.000	0.000	0.000	0.000
139	A	147	GLN	0	-0.074	-0.041	17.456	0.035	0.035	0.000	0.000	0.000	0.000
140	A	148	ARG	1	0.781	0.845	18.333	-0.387	-0.387	0.000	0.000	0.000	0.000
141	A	149	HIS	0	0.016	0.024	12.769	0.027	0.027	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.018	-0.001	13.785	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	151	PHE	0	0.063	0.032	8.677	0.111	0.111	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.056	-0.039	8.400	-0.102	-0.102	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.916	0.941	5.244	-2.048	-2.048	0.000	0.000	0.000	0.000
146	A	154	GLY	0	-0.005	-0.003	2.429	-4.500	-3.597	3.696	-2.263	-2.335	0.019
147	A	155	ASN	0	-0.048	-0.036	2.567	-10.289	-9.195	2.885	0.462	-4.441	-0.002
148	A	156	GLY	0	-0.031	-0.004	4.064	-2.149	-1.987	0.004	-0.050	-0.116	0.000
149	A	157	LEU	0	-0.029	-0.020	7.555	0.175	0.175	0.000	0.000	0.000	0.000
150	A	158	THR	0	-0.049	-0.014	9.990	0.149	0.149	0.000	0.000	0.000	0.000
151	A	159	LYS	1	0.899	0.947	9.172	-1.104	-1.104	0.000	0.000	0.000	0.000
152	A	160	GLU	-1	-0.813	-0.908	12.595	0.685	0.685	0.000	0.000	0.000	0.000
153	A	161	ARG	1	0.822	0.917	15.407	-0.188	-0.188	0.000	0.000	0.000	0.000
154	A	162	PHE	0	-0.009	-0.028	13.086	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	163	THR	0	0.049	-0.016	18.567	0.013	0.013	0.000	0.000	0.000	0.000
156	A	164	HIS	0	0.038	0.042	20.093	0.002	0.002	0.000	0.000	0.000	0.000
157	A	165	ILE	0	-0.053	-0.029	15.338	0.045	0.045	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.791	0.896	16.626	-0.127	-0.127	0.000	0.000	0.000	0.000
159	A	167	LEU	0	-0.060	-0.014	14.907	0.022	0.022	0.000	0.000	0.000	0.000
160	A	168	LYS	1	0.860	0.935	14.533	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	169	MET	0	-0.003	0.005	14.921	0.015	0.015	0.000	0.000	0.000	0.000
162	A	170	TYR	0	-0.076	-0.029	12.979	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	171	PRO	0	0.014	-0.011	17.094	0.011	0.011	0.000	0.000	0.000	0.000
164	A	172	ASP	-1	-0.856	-0.944	19.984	0.055	0.055	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.048	0.028	21.232	0.004	0.004	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.021	0.009	22.308	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	175	ILE	0	-0.039	-0.040	17.380	0.019	0.019	0.000	0.000	0.000	0.000
168	A	176	ALA	0	-0.007	0.022	21.225	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	177	ARG	1	0.745	0.833	21.283	-0.220	-0.220	0.000	0.000	0.000	0.000
170	A	178	PHE	0	0.033	-0.002	14.730	0.020	0.020	0.000	0.000	0.000	0.000
171	A	179	ARG	1	0.820	0.933	17.744	-0.323	-0.323	0.000	0.000	0.000	0.000
172	A	180	LEU	0	0.040	0.012	12.528	0.063	0.063	0.000	0.000	0.000	0.000
173	A	181	TYR	0	-0.024	-0.016	14.673	-0.057	-0.057	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.069	0.014	14.430	0.141	0.141	0.000	0.000	0.000	0.000
175	A	183	ARG	1	0.807	0.911	16.567	-0.451	-0.451	0.000	0.000	0.000	0.000
176	A	184	VAL	0	0.009	0.001	18.389	0.000	0.000	0.000	0.000	0.000	0.000
177	A	185	VAL	0	-0.027	-0.010	20.337	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	186	PRO	0	-0.020	0.000	22.844	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	187	PRO	0	0.066	0.030	26.581	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.750	-0.858	28.929	0.115	0.115	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.011	-0.003	31.618	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	190	LYS	1	0.915	0.968	27.940	-0.173	-0.173	0.000	0.000	0.000	0.000
183	A	191	THR	0	-0.068	-0.073	31.324	0.000	0.000	0.000	0.000	0.000	0.000
184	A	192	LYS	1	0.829	0.913	33.371	-0.114	-0.114	0.000	0.000	0.000	0.000
185	A	193	ASP	-1	-0.875	-0.905	36.647	0.089	0.089	0.000	0.000	0.000	0.000
186	A	194	HIS	0	0.015	-0.009	37.027	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	195	ILE	0	-0.045	0.005	37.437	0.007	0.007	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.001	-0.008	32.007	0.003	0.003	0.000	0.000	0.000	0.000
189	A	197	ASP	-1	-0.750	-0.888	34.723	0.154	0.154	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.019	-0.014	32.141	0.013	0.013	0.000	0.000	0.000	0.000
191	A	199	ALA	0	0.014	0.000	30.820	0.014	0.014	0.000	0.000	0.000	0.000
192	A	200	TYR	0	0.030	0.013	31.177	0.010	0.010	0.000	0.000	0.000	0.000
193	A	201	VAL	0	0.068	0.032	25.450	0.008	0.008	0.000	0.000	0.000	0.000
194	A	202	CYS	0	-0.037	-0.009	26.202	0.023	0.023	0.000	0.000	0.000	0.000
195	A	203	ASN	0	-0.069	-0.052	27.692	0.000	0.000	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.027	0.022	24.417	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	205	ALA	0	-0.035	0.007	24.864	0.013	0.013	0.000	0.000	0.000	0.000
198	A	206	VAL	0	0.014	-0.002	22.199	0.013	0.013	0.000	0.000	0.000	0.000
199	A	207	ALA	0	0.012	0.008	25.514	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	208	LEU	0	-0.054	-0.029	23.125	0.021	0.021	0.000	0.000	0.000	0.000
201	A	209	LYS	1	0.939	0.959	25.384	-0.237	-0.237	0.000	0.000	0.000	0.000
202	A	210	TYR	0	0.010	0.003	26.616	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	211	SER	0	-0.037	-0.032	31.319	0.007	0.007	0.000	0.000	0.000	0.000
204	A	212	ASP	-1	-0.731	-0.870	33.312	0.168	0.168	0.000	0.000	0.000	0.000
205	A	213	GLN	0	-0.017	0.007	27.561	0.005	0.005	0.000	0.000	0.000	0.000
206	A	214	HIS	0	-0.062	-0.016	32.697	0.009	0.009	0.000	0.000	0.000	0.000
207	A	215	PHE	0	0.024	0.018	34.157	0.005	0.005	0.000	0.000	0.000	0.000
208	A	216	GLY	0	0.045	0.021	32.281	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	217	SER	0	-0.036	-0.053	28.165	0.003	0.003	0.000	0.000	0.000	0.000
210	A	218	VAL	0	0.007	-0.014	28.243	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.852	-0.889	25.883	0.275	0.275	0.000	0.000	0.000	0.000
212	A	220	ASN	0	0.032	0.010	28.134	0.010	0.010	0.000	0.000	0.000	0.000
213	A	221	LEU	0	-0.052	-0.019	30.905	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.002	0.003	27.940	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.011	0.026	28.139	0.005	0.005	0.000	0.000	0.000	0.000
216	A	224	PRO	0	0.062	0.035	30.226	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	225	GLY	0	0.026	0.016	33.463	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	226	ARG	1	0.817	0.874	36.843	-0.102	-0.102	0.000	0.000	0.000	0.000
219	A	227	GLY	0	0.024	0.020	36.602	0.000	0.000	0.000	0.000	0.000	0.000
220	A	228	HIS	0	-0.037	-0.025	37.442	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	229	ASP	-1	-0.820	-0.894	38.416	0.126	0.126	0.000	0.000	0.000	0.000
222	A	230	MET	0	-0.001	0.002	38.714	0.003	0.003	0.000	0.000	0.000	0.000
223	A	231	SER	0	-0.062	-0.044	35.052	0.008	0.008	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.755	-0.865	33.353	0.160	0.160	0.000	0.000	0.000	0.000
225	A	233	GLY	0	0.004	0.005	34.195	0.002	0.002	0.000	0.000	0.000	0.000
226	A	234	TRP	0	-0.042	-0.021	33.384	0.009	0.009	0.000	0.000	0.000	0.000
227	A	235	GLU	-1	-0.830	-0.925	34.903	0.120	0.120	0.000	0.000	0.000	0.000
228	A	236	THR	0	-0.048	-0.027	36.111	0.008	0.008	0.000	0.000	0.000	0.000
229	A	237	LYS	1	0.879	0.916	34.518	-0.169	-0.169	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.924	0.963	40.277	-0.097	-0.097	0.000	0.000	0.000	0.000
231	A	239	SER	0	-0.059	-0.034	42.686	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.932	0.929	44.362	-0.091	-0.091	0.000	0.000	0.000	0.000
233	A	241	GLN	0	0.019	0.027	42.222	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	242	PRO	0	0.050	0.009	47.248	0.002	0.002	0.000	0.000	0.000	0.000
235	A	243	GLY	0	-0.025	-0.010	47.587	0.001	0.001	0.000	0.000	0.000	0.000
236	A	244	HIS	0	-0.057	-0.020	40.311	0.004	0.004	0.000	0.000	0.000	0.000
237	A	245	THR	0	-0.062	-0.035	41.324	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	246	ASP	-1	-0.714	-0.793	37.926	0.145	0.145	0.000	0.000	0.000	0.000
239	A	247	TRP	0	-0.033	-0.036	31.399	0.000	0.000	0.000	0.000	0.000	0.000
240	A	248	ALA	0	0.033	0.026	32.463	0.010	0.010	0.000	0.000	0.000	0.000
241	A	249	VAL	0	-0.069	-0.028	28.982	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	250	ILE	0	0.025	0.007	28.991	0.019	0.019	0.000	0.000	0.000	0.000
243	A	251	GLN	0	0.021	0.008	23.113	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	252	LEU	0	0.008	0.004	27.554	0.010	0.010	0.000	0.000	0.000	0.000
245	A	253	GLY	0	-0.032	-0.007	26.575	0.013	0.013	0.000	0.000	0.000	0.000
246	A	254	ARG	1	0.855	0.914	26.603	-0.136	-0.136	0.000	0.000	0.000	0.000
247	A	255	GLU	-1	-0.894	-0.947	28.799	0.119	0.119	0.000	0.000	0.000	0.000
248	A	256	SER	0	-0.027	-0.020	30.779	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	257	SER	0	-0.069	-0.047	34.420	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	258	PHE	0	0.009	-0.001	37.266	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.011	-0.002	36.955	0.007	0.007	0.000	0.000	0.000	0.000
252	A	260	GLU	-1	-0.753	-0.875	40.331	0.080	0.080	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.850	0.905	41.680	-0.093	-0.093	0.000	0.000	0.000	0.000
254	A	262	ILE	0	-0.020	-0.002	39.415	0.007	0.007	0.000	0.000	0.000	0.000
255	A	263	ILE	0	-0.002	0.001	40.449	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	264	VAL	0	0.020	0.014	40.063	0.008	0.008	0.000	0.000	0.000	0.000
257	A	265	ASP	-1	-0.726	-0.836	39.989	0.109	0.109	0.000	0.000	0.000	0.000
258	A	266	THR	0	-0.021	-0.025	40.581	0.007	0.007	0.000	0.000	0.000	0.000
259	A	267	ALA	0	0.007	0.014	41.074	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	268	HIS	0	0.010	-0.010	41.557	0.008	0.008	0.000	0.000	0.000	0.000
261	A	269	PHE	0	-0.004	0.010	37.994	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	270	ARG	1	0.856	0.882	44.098	-0.096	-0.096	0.000	0.000	0.000	0.000
263	A	271	GLY	0	-0.017	-0.007	47.186	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	272	ASN	0	-0.094	-0.080	42.592	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	273	PHE	0	0.000	0.034	43.985	0.004	0.004	0.000	0.000	0.000	0.000
266	A	274	PRO	0	0.052	0.029	42.462	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	275	GLN	0	-0.033	0.002	45.287	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	276	PHE	0	-0.043	-0.053	47.005	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	277	ILE	0	0.003	0.013	42.634	0.005	0.005	0.000	0.000	0.000	0.000
270	A	278	THR	0	-0.013	-0.001	41.648	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	279	VAL	0	0.027	0.005	37.970	0.007	0.007	0.000	0.000	0.000	0.000
272	A	280	GLU	-1	-0.799	-0.875	37.958	0.109	0.109	0.000	0.000	0.000	0.000
273	A	281	GLY	0	0.055	0.030	35.652	0.010	0.010	0.000	0.000	0.000	0.000
274	A	282	CYS	0	-0.064	-0.019	32.579	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	283	LEU	0	0.070	0.039	31.146	0.009	0.009	0.000	0.000	0.000	0.000
276	A	284	LYS	1	0.868	0.936	27.080	-0.178	-0.178	0.000	0.000	0.000	0.000
277	A	296	THR	0	-0.010	-0.018	34.072	0.000	0.000	0.000	0.000	0.000	0.000
278	A	297	TRP	0	-0.025	-0.015	32.076	0.004	0.004	0.000	0.000	0.000	0.000
279	A	298	VAL	0	0.042	0.026	37.571	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	299	GLU	-1	-0.891	-0.953	39.983	0.089	0.089	0.000	0.000	0.000	0.000
281	A	300	LEU	0	-0.112	-0.064	37.899	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	301	VAL	0	-0.011	-0.009	42.325	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	302	GLY	0	0.130	0.075	44.048	0.003	0.003	0.000	0.000	0.000	0.000
284	A	303	LYS	1	0.890	0.952	46.817	-0.076	-0.076	0.000	0.000	0.000	0.000
285	A	304	SER	0	-0.011	-0.004	47.093	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	305	LYS	1	0.924	0.953	48.198	-0.072	-0.072	0.000	0.000	0.000	0.000
287	A	306	THR	0	-0.023	-0.017	45.319	0.000	0.000	0.000	0.000	0.000	0.000
288	A	307	GLY	0	-0.024	-0.020	48.414	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	308	PRO	0	0.001	0.015	47.520	0.005	0.005	0.000	0.000	0.000	0.000
290	A	309	ASP	-1	-0.778	-0.865	45.524	0.092	0.092	0.000	0.000	0.000	0.000
291	A	310	LYS	1	0.924	0.966	46.095	-0.086	-0.086	0.000	0.000	0.000	0.000
292	A	311	GLU	-1	-0.853	-0.921	42.620	0.111	0.111	0.000	0.000	0.000	0.000
293	A	312	HIS	0	-0.109	-0.051	44.852	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	313	VAL	0	0.029	0.010	44.755	0.005	0.005	0.000	0.000	0.000	0.000
295	A	314	TYR	0	0.010	-0.004	43.940	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	315	GLU	-1	-0.804	-0.889	44.980	0.080	0.080	0.000	0.000	0.000	0.000
297	A	316	ILE	0	-0.080	-0.032	42.465	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	317	ARG	1	0.782	0.865	44.917	-0.079	-0.079	0.000	0.000	0.000	0.000
299	A	318	LYS	1	0.954	0.999	42.655	-0.089	-0.089	0.000	0.000	0.000	0.000
300	A	319	SER	0	0.015	0.002	41.842	0.006	0.006	0.000	0.000	0.000	0.000
301	A	320	ILE	0	-0.012	-0.011	38.523	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	321	ARG	1	0.935	0.992	34.940	-0.091	-0.091	0.000	0.000	0.000	0.000
303	A	322	VAL	0	-0.040	-0.008	33.934	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	323	SER	0	0.061	0.008	28.482	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	324	HIS	0	-0.042	-0.003	25.803	0.000	0.000	0.000	0.000	0.000	0.000
306	A	325	VAL	0	0.038	0.009	30.999	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	326	LYS	1	0.822	0.908	32.884	-0.114	-0.114	0.000	0.000	0.000	0.000
308	A	327	LEU	0	0.008	0.025	35.166	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	328	THR	0	0.023	-0.001	37.062	0.009	0.009	0.000	0.000	0.000	0.000
310	A	329	ILE	0	-0.026	-0.007	38.998	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	330	ILE	0	-0.018	0.021	41.792	0.000	0.000	0.000	0.000	0.000	0.000
312	A	331	PRO	0	0.018	-0.025	44.892	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	332	ASP	-1	-0.776	-0.868	41.690	0.110	0.110	0.000	0.000	0.000	0.000
314	A	333	GLY	0	0.035	0.017	41.285	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	334	GLY	0	0.008	-0.003	39.362	0.008	0.008	0.000	0.000	0.000	0.000
316	A	335	VAL	0	-0.051	-0.033	38.205	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	336	LYS	1	0.739	0.874	36.917	-0.126	-0.126	0.000	0.000	0.000	0.000
318	A	337	ARG	1	0.795	0.895	34.485	-0.156	-0.156	0.000	0.000	0.000	0.000
319	A	338	ILE	0	-0.011	-0.013	34.673	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	339	ARG	1	0.825	0.940	34.007	-0.147	-0.147	0.000	0.000	0.000	0.000
321	A	340	VAL	0	-0.003	-0.017	35.233	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	341	TRP	0	0.037	0.023	36.271	0.006	0.006	0.000	0.000	0.000	0.000
323	A	342	GLY	0	0.034	0.011	37.744	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	343	TYR	0	0.021	0.001	34.943	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)