FMO DATABASE

FMODB ID: KGYJ3

Calculation Name: 2Y9Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y9Y

Chain ID: A

ChEMBL ID:

UniProt ID: P43596

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3394671.069432
FMO2-HF: Nuclear repulsion	3279851.289159
FMO2-HF: Total energy	-114819.780273
FMO2-MP2: Total energy	-115156.387094

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:791:SER)

Summations of interaction energy for fragment #1(A:791:SER)

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.
0.712	2.767	-0.03	-1.041	-0.984	0

Interaction energy analysis for fragmet #1(A:791:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / 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].
3	A	793	PRO	0	0.036	0.026	3.804	0.341	2.396	-0.030	-1.041	-0.984
4	A	794	SER	0	-0.004	-0.001	6.542	0.225	0.225	0.000	0.000	0.000
5	A	795	HIS	0	-0.063	-0.027	9.243	0.068	0.068	0.000	0.000	0.000
6	A	796	PRO	0	0.044	0.022	8.932	-0.034	-0.034	0.000	0.000	0.000
7	A	797	ARG	1	0.905	0.948	11.820	0.124	0.124	0.000	0.000	0.000
8	A	798	MET	0	0.005	0.005	15.460	-0.036	-0.036	0.000	0.000	0.000
9	A	799	PRO	0	0.016	0.012	18.602	0.011	0.011	0.000	0.000	0.000
10	A	800	LYS	1	0.891	0.932	21.299	0.034	0.034	0.000	0.000	0.000
11	A	801	PRO	0	-0.004	0.006	22.176	-0.005	-0.005	0.000	0.000	0.000
12	A	802	HIS	0	0.011	0.003	25.065	0.010	0.010	0.000	0.000	0.000
13	A	803	VAL	0	-0.017	-0.016	27.518	-0.001	-0.001	0.000	0.000	0.000
14	A	804	PHE	0	0.014	0.016	30.134	0.003	0.003	0.000	0.000	0.000
15	A	805	HIS	0	-0.021	0.008	33.547	-0.002	-0.002	0.000	0.000	0.000
16	A	806	SER	0	0.026	-0.022	35.284	0.000	0.000	0.000	0.000	0.000
17	A	807	HIS	0	0.017	0.014	39.003	0.001	0.001	0.000	0.000	0.000
18	A	808	GLN	0	0.028	0.019	38.673	0.000	0.000	0.000	0.000	0.000
19	A	809	LEU	0	-0.058	-0.012	41.227	0.002	0.002	0.000	0.000	0.000
20	A	810	GLN	0	0.093	0.022	35.603	0.000	0.000	0.000	0.000	0.000
21	A	811	PRO	0	0.012	0.020	39.397	-0.003	-0.003	0.000	0.000	0.000
22	A	812	PRO	0	0.010	0.000	39.229	0.000	0.000	0.000	0.000	0.000
23	A	813	GLN	0	0.021	0.016	39.749	-0.003	-0.003	0.000	0.000	0.000
24	A	814	LEU	0	0.034	0.012	34.665	0.001	0.001	0.000	0.000	0.000
25	A	815	GLN	0	-0.003	0.007	34.042	0.002	0.002	0.000	0.000	0.000
26	A	816	VAL	0	0.002	-0.002	33.419	0.000	0.000	0.000	0.000	0.000
27	A	817	LEU	0	0.035	0.011	33.634	0.001	0.001	0.000	0.000	0.000
28	A	818	TYR	0	0.066	0.020	28.710	0.003	0.003	0.000	0.000	0.000
29	A	819	GLU	-1	-0.921	-0.951	28.989	-0.001	-0.001	0.000	0.000	0.000
30	A	820	LYS	1	0.895	0.949	29.880	-0.017	-0.017	0.000	0.000	0.000
31	A	821	GLU	-1	-0.758	-0.872	26.094	0.056	0.056	0.000	0.000	0.000
32	A	822	ARG	1	0.827	0.935	24.669	0.008	0.008	0.000	0.000	0.000
33	A	823	MET	0	-0.032	-0.018	24.295	-0.005	-0.005	0.000	0.000	0.000
34	A	824	TRP	0	0.006	0.014	22.525	0.002	0.002	0.000	0.000	0.000
35	A	825	THR	0	-0.076	-0.058	19.372	0.017	0.017	0.000	0.000	0.000
36	A	826	ALA	0	0.009	0.009	19.101	0.008	0.008	0.000	0.000	0.000
37	A	827	LYS	1	0.822	0.911	19.528	-0.045	-0.045	0.000	0.000	0.000
38	A	828	LYS	1	0.934	0.972	16.887	-0.200	-0.200	0.000	0.000	0.000
39	A	829	THR	0	-0.040	-0.014	14.216	0.047	0.047	0.000	0.000	0.000
40	A	830	GLY	0	-0.001	0.020	15.169	0.008	0.008	0.000	0.000	0.000
41	A	831	TYR	0	-0.053	-0.063	16.222	-0.014	-0.014	0.000	0.000	0.000
42	A	832	VAL	0	-0.032	-0.013	18.259	0.002	0.002	0.000	0.000	0.000
43	A	833	PRO	0	-0.023	-0.007	20.465	-0.011	-0.011	0.000	0.000	0.000
44	A	834	THR	0	0.008	0.012	21.636	-0.008	-0.008	0.000	0.000	0.000
45	A	835	MET	0	0.040	-0.003	24.687	0.011	0.011	0.000	0.000	0.000
46	A	836	ASP	-1	-0.859	-0.925	24.372	-0.100	-0.100	0.000	0.000	0.000
47	A	837	ASP	-1	-0.822	-0.870	24.301	-0.044	-0.044	0.000	0.000	0.000
48	A	838	VAL	0	0.046	0.008	27.137	0.005	0.005	0.000	0.000	0.000
49	A	839	LYS	1	0.871	0.930	28.310	0.086	0.086	0.000	0.000	0.000
50	A	840	ALA	0	-0.035	-0.020	28.810	0.001	0.001	0.000	0.000	0.000
51	A	841	ALA	0	-0.030	-0.004	30.686	0.004	0.004	0.000	0.000	0.000
52	A	842	TYR	0	-0.052	-0.039	32.464	0.004	0.004	0.000	0.000	0.000
53	A	843	GLY	0	-0.007	0.019	34.727	0.001	0.001	0.000	0.000	0.000
54	A	844	LYS	1	0.863	0.918	36.090	0.030	0.030	0.000	0.000	0.000
55	A	845	ILE	0	-0.021	-0.006	36.386	-0.002	-0.002	0.000	0.000	0.000
56	A	846	SER	0	-0.015	0.003	37.920	0.002	0.002	0.000	0.000	0.000
57	A	847	ASP	-1	-0.790	-0.909	38.371	-0.047	-0.047	0.000	0.000	0.000
58	A	848	GLN	0	-0.050	-0.033	38.169	-0.001	-0.001	0.000	0.000	0.000
59	A	849	GLU	-1	-0.928	-0.947	39.093	-0.024	-0.024	0.000	0.000	0.000
60	A	850	GLU	-1	-0.791	-0.873	33.168	-0.053	-0.053	0.000	0.000	0.000
61	A	851	GLN	0	0.040	0.002	33.400	0.000	0.000	0.000	0.000	0.000
62	A	852	LYS	1	0.860	0.910	33.350	0.025	0.025	0.000	0.000	0.000
63	A	853	GLU	-1	-0.766	-0.884	34.053	-0.028	-0.028	0.000	0.000	0.000
64	A	854	LYS	1	0.817	0.897	29.457	0.063	0.063	0.000	0.000	0.000
65	A	855	LEU	0	-0.069	-0.032	29.334	0.002	0.002	0.000	0.000	0.000
66	A	856	GLU	-1	-0.877	-0.912	31.479	-0.011	-0.011	0.000	0.000	0.000
67	A	857	LEU	0	0.033	0.006	28.956	0.005	0.005	0.000	0.000	0.000
68	A	858	LEU	0	-0.015	-0.007	25.369	0.005	0.005	0.000	0.000	0.000
69	A	859	LYS	1	0.902	0.933	27.007	0.025	0.025	0.000	0.000	0.000
70	A	860	LEU	0	0.009	0.002	29.556	0.006	0.006	0.000	0.000	0.000
71	A	861	SER	0	-0.031	-0.001	24.539	0.006	0.006	0.000	0.000	0.000
72	A	862	VAL	0	0.001	-0.001	24.685	0.009	0.009	0.000	0.000	0.000
73	A	863	ASN	0	-0.025	-0.016	26.423	0.010	0.010	0.000	0.000	0.000
74	A	864	ASN	0	-0.018	-0.009	26.283	-0.002	-0.002	0.000	0.000	0.000
75	A	865	SER	0	0.022	0.015	27.647	0.006	0.006	0.000	0.000	0.000
76	A	866	GLN	0	-0.002	-0.011	25.587	0.002	0.002	0.000	0.000	0.000
77	A	867	PRO	0	-0.048	-0.032	25.546	-0.005	-0.005	0.000	0.000	0.000
78	A	868	LEU	0	0.014	0.010	28.553	0.000	0.000	0.000	0.000	0.000
79	A	869	THR	0	0.017	-0.001	31.937	0.005	0.005	0.000	0.000	0.000
80	A	870	GLU	-1	-0.851	-0.914	34.282	0.052	0.052	0.000	0.000	0.000
81	A	871	GLU	-1	-0.974	-0.997	35.126	0.032	0.032	0.000	0.000	0.000
82	A	872	GLU	-1	-0.848	-0.926	35.231	0.031	0.031	0.000	0.000	0.000
83	A	873	GLU	-1	-0.864	-0.923	30.475	0.058	0.058	0.000	0.000	0.000
84	A	874	LYS	1	0.814	0.897	34.227	-0.046	-0.046	0.000	0.000	0.000
85	A	875	MET	0	0.006	0.019	37.005	-0.002	-0.002	0.000	0.000	0.000
86	A	876	LYS	1	0.745	0.860	28.526	-0.059	-0.059	0.000	0.000	0.000
87	A	877	ALA	0	0.041	0.015	35.094	-0.002	-0.002	0.000	0.000	0.000
88	A	878	ASP	-1	-0.880	-0.938	36.336	0.031	0.031	0.000	0.000	0.000
89	A	879	TRP	0	-0.013	-0.029	37.452	-0.004	-0.004	0.000	0.000	0.000
90	A	880	GLU	-1	-0.910	-0.959	33.157	0.035	0.035	0.000	0.000	0.000
91	A	881	SER	0	-0.039	-0.008	37.345	0.000	0.000	0.000	0.000	0.000
92	A	882	GLU	-1	-0.984	-0.984	39.547	0.018	0.018	0.000	0.000	0.000
93	A	883	GLY	0	-0.064	-0.036	39.637	-0.002	-0.002	0.000	0.000	0.000
94	A	884	PHE	0	0.006	0.007	39.747	0.002	0.002	0.000	0.000	0.000
95	A	885	THR	0	-0.023	-0.022	35.362	-0.003	-0.003	0.000	0.000	0.000
96	A	886	ASN	0	-0.051	-0.018	36.200	0.000	0.000	0.000	0.000	0.000
97	A	887	TRP	0	0.009	-0.002	37.641	-0.001	-0.001	0.000	0.000	0.000
98	A	888	ASN	0	-0.014	-0.015	35.537	-0.003	-0.003	0.000	0.000	0.000
99	A	889	LYS	1	0.923	0.955	37.455	0.008	0.008	0.000	0.000	0.000
100	A	890	LEU	0	-0.015	-0.014	38.948	-0.001	-0.001	0.000	0.000	0.000
101	A	891	GLU	-1	-0.823	-0.914	39.416	0.012	0.012	0.000	0.000	0.000
102	A	892	PHE	0	0.019	0.000	41.916	0.000	0.000	0.000	0.000	0.000
103	A	893	ARG	1	0.941	0.968	43.422	0.008	0.008	0.000	0.000	0.000
104	A	894	LYS	1	0.856	0.915	45.324	-0.005	-0.005	0.000	0.000	0.000
105	A	895	PHE	0	0.075	0.046	46.857	0.000	0.000	0.000	0.000	0.000
106	A	896	ILE	0	-0.059	-0.005	47.570	0.000	0.000	0.000	0.000	0.000
107	A	897	THR	0	-0.028	-0.027	49.160	-0.001	-0.001	0.000	0.000	0.000
108	A	898	VAL	0	-0.014	-0.015	50.775	0.000	0.000	0.000	0.000	0.000
109	A	899	SER	0	-0.001	-0.012	52.433	0.001	0.001	0.000	0.000	0.000
110	A	900	GLY	0	-0.004	0.010	54.958	0.000	0.000	0.000	0.000	0.000
111	A	901	LYS	1	0.784	0.859	56.805	0.001	0.001	0.000	0.000	0.000
112	A	902	TYR	0	-0.044	-0.033	54.956	0.001	0.001	0.000	0.000	0.000
113	A	903	GLY	0	-0.005	0.021	58.734	0.001	0.001	0.000	0.000	0.000
114	A	904	ARG	1	0.832	0.879	57.728	-0.001	-0.001	0.000	0.000	0.000
115	A	905	ASN	0	-0.014	0.004	57.191	0.000	0.000	0.000	0.000	0.000
116	A	906	SER	0	-0.021	-0.017	58.281	0.001	0.001	0.000	0.000	0.000
117	A	907	ILE	0	0.031	0.003	53.787	0.000	0.000	0.000	0.000	0.000
118	A	908	GLN	0	0.018	0.001	54.636	0.000	0.000	0.000	0.000	0.000
119	A	909	ALA	0	-0.015	-0.003	55.566	0.000	0.000	0.000	0.000	0.000
120	A	910	ILE	0	0.024	0.018	52.321	0.000	0.000	0.000	0.000	0.000
121	A	911	ALA	0	-0.062	-0.033	50.824	0.000	0.000	0.000	0.000	0.000
122	A	912	ARG	1	0.998	1.001	50.970	-0.007	-0.007	0.000	0.000	0.000
123	A	913	GLU	-1	-0.875	-0.907	51.450	0.004	0.004	0.000	0.000	0.000
124	A	914	LEU	0	-0.020	-0.036	46.482	-0.001	-0.001	0.000	0.000	0.000
125	A	915	ALA	0	-0.006	0.025	46.524	0.001	0.001	0.000	0.000	0.000
126	A	916	PRO	0	0.015	0.020	42.097	0.001	0.001	0.000	0.000	0.000
127	A	917	GLY	0	0.079	0.056	40.337	0.002	0.002	0.000	0.000	0.000
128	A	918	LYS	1	0.890	0.922	39.117	-0.025	-0.025	0.000	0.000	0.000
129	A	919	THR	0	0.027	0.027	43.978	-0.002	-0.002	0.000	0.000	0.000
130	A	920	LEU	0	0.069	0.026	47.748	-0.001	-0.001	0.000	0.000	0.000
131	A	921	GLU	-1	-0.771	-0.873	49.098	0.015	0.015	0.000	0.000	0.000
132	A	922	GLU	-1	-0.862	-0.919	43.429	0.019	0.019	0.000	0.000	0.000
133	A	923	VAL	0	-0.011	-0.006	46.840	-0.001	-0.001	0.000	0.000	0.000
134	A	924	ARG	1	0.782	0.866	48.929	-0.015	-0.015	0.000	0.000	0.000
135	A	925	ALA	0	-0.063	-0.035	47.442	-0.001	-0.001	0.000	0.000	0.000
136	A	926	TYR	0	0.078	0.040	43.528	-0.001	-0.001	0.000	0.000	0.000
137	A	927	ALA	0	0.016	0.020	47.575	-0.001	-0.001	0.000	0.000	0.000
138	A	928	LYS	1	0.891	0.930	51.020	-0.014	-0.014	0.000	0.000	0.000
139	A	929	ALA	0	0.022	0.026	47.637	-0.001	-0.001	0.000	0.000	0.000
140	A	930	PHE	0	0.013	-0.003	47.850	-0.001	-0.001	0.000	0.000	0.000
141	A	931	TRP	0	0.017	-0.004	49.791	-0.001	-0.001	0.000	0.000	0.000
142	A	932	SER	0	-0.048	-0.038	52.265	0.000	0.000	0.000	0.000	0.000
143	A	933	ASN	0	-0.043	-0.026	46.797	-0.001	-0.001	0.000	0.000	0.000
144	A	934	ILE	0	0.027	0.038	48.885	0.000	0.000	0.000	0.000	0.000
145	A	935	GLU	-1	-0.901	-0.971	49.708	0.000	0.000	0.000	0.000	0.000
146	A	936	ARG	1	0.823	0.957	43.354	-0.008	-0.008	0.000	0.000	0.000
147	A	937	ILE	0	-0.012	-0.027	46.316	0.000	0.000	0.000	0.000	0.000
148	A	938	GLU	-1	-0.878	-0.909	41.387	-0.011	-0.011	0.000	0.000	0.000
149	A	939	ASP	-1	-0.867	-0.965	45.104	-0.012	-0.012	0.000	0.000	0.000
150	A	940	TYR	0	0.036	0.016	47.538	0.001	0.001	0.000	0.000	0.000
151	A	941	GLU	-1	-0.886	-0.938	50.920	-0.012	-0.012	0.000	0.000	0.000
152	A	942	LYS	1	0.825	0.895	49.754	0.013	0.013	0.000	0.000	0.000
153	A	943	TYR	0	-0.017	-0.008	45.020	0.000	0.000	0.000	0.000	0.000
154	A	944	LEU	0	0.037	0.022	51.449	0.001	0.001	0.000	0.000	0.000
155	A	945	LYS	1	0.988	1.005	54.260	0.007	0.007	0.000	0.000	0.000
156	A	946	ILE	0	-0.050	-0.027	51.052	0.000	0.000	0.000	0.000	0.000
157	A	947	ILE	0	-0.016	0.012	51.884	0.000	0.000	0.000	0.000	0.000
158	A	948	GLU	-1	-0.811	-0.891	56.035	0.000	0.000	0.000	0.000	0.000
159	A	949	ASN	0	0.041	0.024	59.158	0.000	0.000	0.000	0.000	0.000
160	A	950	GLU	-1	-0.819	-0.908	57.831	-0.002	-0.002	0.000	0.000	0.000
161	A	951	GLU	-1	-0.791	-0.873	59.647	0.002	0.002	0.000	0.000	0.000
162	A	952	GLU	-1	-0.854	-0.920	62.352	-0.001	-0.001	0.000	0.000	0.000
163	A	953	LYS	1	0.868	0.928	63.407	0.003	0.003	0.000	0.000	0.000
164	A	954	ILE	0	0.011	0.027	61.162	0.000	0.000	0.000	0.000	0.000
165	A	955	LYS	1	0.812	0.888	63.508	0.000	0.000	0.000	0.000	0.000
166	A	956	ARG	1	0.808	0.881	68.075	0.002	0.002	0.000	0.000	0.000
167	A	957	VAL	0	0.027	0.019	67.762	0.000	0.000	0.000	0.000	0.000
168	A	958	LYS	1	0.956	0.965	67.115	-0.003	-0.003	0.000	0.000	0.000
169	A	959	MET	0	0.015	0.024	70.969	0.000	0.000	0.000	0.000	0.000
170	A	960	GLN	0	-0.033	-0.038	72.884	0.000	0.000	0.000	0.000	0.000
171	A	961	GLN	0	0.038	0.025	73.303	0.000	0.000	0.000	0.000	0.000
172	A	962	GLU	-1	-0.828	-0.897	75.193	0.002	0.002	0.000	0.000	0.000
173	A	963	ALA	0	-0.021	-0.016	77.093	0.000	0.000	0.000	0.000	0.000
174	A	964	LEU	0	-0.008	0.002	77.929	0.000	0.000	0.000	0.000	0.000
175	A	965	ARG	1	0.893	0.934	79.145	-0.003	-0.003	0.000	0.000	0.000
176	A	966	ARG	1	0.867	0.918	79.401	-0.002	-0.002	0.000	0.000	0.000
177	A	967	LYS	1	0.827	0.934	83.273	0.000	0.000	0.000	0.000	0.000
178	A	968	LEU	0	0.020	-0.004	82.913	0.000	0.000	0.000	0.000	0.000
179	A	969	SER	0	-0.101	-0.038	85.079	0.000	0.000	0.000	0.000	0.000
180	A	970	GLU	-1	-0.819	-0.898	87.600	0.001	0.001	0.000	0.000	0.000
181	A	971	TYR	0	0.008	-0.011	88.474	0.000	0.000	0.000	0.000	0.000
182	A	972	LYS	1	0.951	0.983	91.025	-0.002	-0.002	0.000	0.000	0.000
183	A	973	ASN	0	0.045	0.017	92.325	0.000	0.000	0.000	0.000	0.000
184	A	974	PRO	0	0.062	0.021	88.157	0.000	0.000	0.000	0.000	0.000
185	A	975	PHE	0	-0.037	-0.019	88.567	0.000	0.000	0.000	0.000	0.000
186	A	976	PHE	0	-0.005	-0.003	90.598	0.000	0.000	0.000	0.000	0.000
187	A	977	ASP	-1	-0.889	-0.943	93.648	0.001	0.001	0.000	0.000	0.000
188	A	978	LEU	0	-0.071	-0.006	86.006	0.000	0.000	0.000	0.000	0.000
189	A	979	LYS	1	0.921	0.951	90.434	0.001	0.001	0.000	0.000	0.000
190	A	980	LEU	0	-0.054	-0.021	84.957	0.000	0.000	0.000	0.000	0.000
191	A	981	LYS	1	0.810	0.899	87.871	0.000	0.000	0.000	0.000	0.000
192	A	982	HIS	0	0.065	0.025	84.790	0.000	0.000	0.000	0.000	0.000
193	A	983	PRO	0	-0.030	-0.035	83.146	0.000	0.000	0.000	0.000	0.000
194	A	984	PRO	0	0.005	0.005	84.476	0.000	0.000	0.000	0.000	0.000
195	A	985	SER	0	-0.023	-0.006	83.339	0.000	0.000	0.000	0.000	0.000
196	A	986	SER	0	-0.010	-0.020	85.373	0.000	0.000	0.000	0.000	0.000
197	A	987	ASN	0	-0.008	0.001	80.806	0.000	0.000	0.000	0.000	0.000
198	A	988	ASN	0	-0.001	0.007	80.018	0.000	0.000	0.000	0.000	0.000
199	A	989	LYS	1	1.002	0.996	83.448	0.004	0.004	0.000	0.000	0.000
200	A	990	ARG	1	0.875	0.932	83.836	0.002	0.002	0.000	0.000	0.000
201	A	991	THR	0	-0.049	-0.033	81.908	0.000	0.000	0.000	0.000	0.000
202	A	992	TYR	0	0.031	0.032	78.093	0.000	0.000	0.000	0.000	0.000
203	A	993	SER	0	0.035	0.017	84.956	0.000	0.000	0.000	0.000	0.000
204	A	994	GLU	-1	-0.849	-0.937	87.109	-0.001	-0.001	0.000	0.000	0.000
205	A	995	GLU	-1	-0.881	-0.939	88.389	0.000	0.000	0.000	0.000	0.000
206	A	996	GLU	-1	-0.763	-0.860	84.638	-0.001	-0.001	0.000	0.000	0.000
207	A	997	ASP	-1	-0.776	-0.854	83.313	-0.001	-0.001	0.000	0.000	0.000
208	A	998	ARG	1	0.810	0.901	83.595	0.000	0.000	0.000	0.000	0.000
209	A	999	PHE	0	0.036	0.011	82.758	0.000	0.000	0.000	0.000	0.000
210	A	1000	ILE	0	0.009	-0.012	79.006	0.000	0.000	0.000	0.000	0.000
211	A	1001	LEU	0	-0.020	0.000	79.751	0.000	0.000	0.000	0.000	0.000
212	A	1002	LEU	0	-0.022	-0.012	80.853	0.000	0.000	0.000	0.000	0.000
213	A	1003	MET	0	0.003	0.007	79.311	0.000	0.000	0.000	0.000	0.000
214	A	1004	LEU	0	0.015	0.004	74.776	0.000	0.000	0.000	0.000	0.000
215	A	1005	PHE	0	-0.059	-0.027	76.626	0.000	0.000	0.000	0.000	0.000
216	A	1006	LYS	1	0.877	0.958	78.737	-0.003	-0.003	0.000	0.000	0.000
217	A	1007	TYR	0	-0.046	-0.056	73.786	0.000	0.000	0.000	0.000	0.000
218	A	1008	GLY	0	-0.036	0.007	73.200	0.000	0.000	0.000	0.000	0.000
219	A	1009	LEU	0	-0.042	-0.036	71.132	0.000	0.000	0.000	0.000	0.000
220	A	1010	ASP	-1	-0.902	-0.947	66.315	0.003	0.003	0.000	0.000	0.000
221	A	1011	ARG	1	0.797	0.892	59.045	-0.001	-0.001	0.000	0.000	0.000
222	A	1012	ASP	-1	-0.882	-0.948	61.282	0.000	0.000	0.000	0.000	0.000
223	A	1013	ASP	-1	-0.874	-0.944	64.700	0.001	0.001	0.000	0.000	0.000
224	A	1014	VAL	0	0.065	0.043	67.178	0.000	0.000	0.000	0.000	0.000
225	A	1015	TYR	0	0.018	-0.007	70.729	0.000	0.000	0.000	0.000	0.000
226	A	1016	GLU	-1	-0.833	-0.903	68.462	-0.001	-0.001	0.000	0.000	0.000
227	A	1017	LEU	0	0.051	0.038	71.631	0.000	0.000	0.000	0.000	0.000
228	A	1018	VAL	0	-0.024	-0.001	74.207	0.000	0.000	0.000	0.000	0.000
229	A	1019	ARG	1	0.741	0.835	71.452	0.000	0.000	0.000	0.000	0.000
230	A	1020	ASP	-1	-0.791	-0.867	74.129	0.001	0.001	0.000	0.000	0.000
231	A	1021	GLU	-1	-0.800	-0.888	77.330	0.002	0.002	0.000	0.000	0.000
232	A	1022	ILE	0	-0.093	-0.055	79.264	0.000	0.000	0.000	0.000	0.000
233	A	1023	ARG	1	0.826	0.894	75.291	0.000	0.000	0.000	0.000	0.000
234	A	1024	ASP	-1	-0.888	-0.938	80.131	0.002	0.002	0.000	0.000	0.000
235	A	1025	CYS	0	-0.095	-0.021	82.935	0.000	0.000	0.000	0.000	0.000
236	A	1026	PRO	0	0.055	0.012	85.976	0.000	0.000	0.000	0.000	0.000
237	A	1027	LEU	0	0.012	0.024	89.036	0.000	0.000	0.000	0.000	0.000
238	A	1028	PHE	0	-0.026	-0.034	86.210	0.000	0.000	0.000	0.000	0.000
239	A	1029	GLU	-1	-0.948	-0.974	87.210	0.000	0.000	0.000	0.000	0.000
240	A	1030	LEU	0	0.020	0.005	88.763	0.000	0.000	0.000	0.000	0.000
241	A	1031	ASH	0	-0.102	-0.069	87.290	0.000	0.000	0.000	0.000	0.000
242	A	1032	PHE	0	0.051	0.000	85.670	0.000	0.000	0.000	0.000	0.000
243	A	1033	TYR	0	0.005	0.010	81.403	0.000	0.000	0.000	0.000	0.000
244	A	1034	PHE	0	0.014	0.008	82.193	0.000	0.000	0.000	0.000	0.000
245	A	1035	ARG	1	0.918	0.967	81.276	0.000	0.000	0.000	0.000	0.000
246	A	1036	SER	0	-0.082	-0.034	79.687	0.000	0.000	0.000	0.000	0.000
247	A	1037	ARG	1	0.801	0.904	77.404	0.002	0.002	0.000	0.000	0.000
248	A	1038	THR	0	0.044	0.023	72.677	0.000	0.000	0.000	0.000	0.000
249	A	1039	PRO	0	0.111	0.036	70.407	0.000	0.000	0.000	0.000	0.000
250	A	1040	VAL	0	0.010	0.014	68.023	0.000	0.000	0.000	0.000	0.000
251	A	1041	GLU	-1	-0.902	-0.927	70.842	-0.004	-0.004	0.000	0.000	0.000
252	A	1042	LEU	0	0.005	0.011	73.915	0.000	0.000	0.000	0.000	0.000
253	A	1043	ALA	0	0.047	0.012	71.279	0.000	0.000	0.000	0.000	0.000
254	A	1044	ARG	1	0.813	0.903	70.976	0.004	0.004	0.000	0.000	0.000
255	A	1045	ARG	1	0.824	0.875	73.846	0.002	0.002	0.000	0.000	0.000
256	A	1046	GLY	0	0.085	0.041	75.646	0.000	0.000	0.000	0.000	0.000
257	A	1047	ASN	0	0.046	0.015	70.953	0.000	0.000	0.000	0.000	0.000
258	A	1048	THR	0	-0.093	-0.046	74.234	0.000	0.000	0.000	0.000	0.000
259	A	1049	LEU	0	-0.002	0.006	77.039	0.000	0.000	0.000	0.000	0.000
260	A	1050	LEU	0	0.033	0.028	73.993	0.000	0.000	0.000	0.000	0.000
261	A	1051	GLN	0	0.020	0.009	72.934	0.000	0.000	0.000	0.000	0.000
262	A	1052	CYS	0	-0.063	-0.017	76.667	0.000	0.000	0.000	0.000	0.000
263	A	1053	LEU	0	0.019	0.022	79.671	0.000	0.000	0.000	0.000	0.000
264	A	1054	GLU	-1	-0.757	-0.858	74.392	-0.001	-0.001	0.000	0.000	0.000
265	A	1055	LYS	1	0.795	0.896	78.565	0.003	0.003	0.000	0.000	0.000
266	A	1056	GLU	-1	-0.746	-0.856	80.781	0.000	0.000	0.000	0.000	0.000
267	A	1057	PHE	0	-0.045	-0.024	81.521	0.000	0.000	0.000	0.000	0.000
268	A	1058	ASN	0	0.013	-0.002	79.054	0.000	0.000	0.000	0.000	0.000
269	A	1059	ALA	0	0.016	0.005	80.104	0.000	0.000	0.000	0.000	0.000
270	A	1060	GLY	0	-0.016	-0.006	82.172	0.000	0.000	0.000	0.000	0.000
271	A	1061	ILE	0	-0.057	-0.025	75.751	0.000	0.000	0.000	0.000	0.000
272	A	1062	VAL	0	-0.026	-0.015	76.501	0.000	0.000	0.000	0.000	0.000
273	A	1063	LEU	0	-0.058	-0.018	74.312	0.000	0.000	0.000	0.000	0.000
274	A	1064	ASP	-1	-0.891	-0.945	76.069	0.002	0.002	0.000	0.000	0.000
275	A	1065	ASP	-1	-0.966	-0.981	72.661	0.003	0.003	0.000	0.000	0.000
276	A	1066	ALA	0	-0.016	-0.002	74.753	0.000	0.000	0.000	0.000	0.000
277	A	1067	THR	0	-0.040	-0.017	72.606	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:791:SER)