FMO DATABASE

FMODB ID: QVRZY

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3392735.239205
FMO2-HF: Nuclear repulsion	3277918.386245
FMO2-HF: Total energy	-114816.852959
FMO2-MP2: Total energy	-115153.538885

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.
-1.36	0.651	-0.031	-1.033	-0.948	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 : -0.009 / q_NPA : -0.013

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	0.042	0.028	3.804	-0.929	1.082	-0.031	-1.033	-0.948
4	A	794	SER	0	0.006	-0.001	6.487	-0.039	-0.039	0.000	0.000	0.000
5	A	795	HIS	0	-0.057	-0.019	9.225	-0.110	-0.110	0.000	0.000	0.000
6	A	796	PRO	0	0.040	0.015	8.746	-0.113	-0.113	0.000	0.000	0.000
7	A	797	ARG	1	0.918	0.973	11.768	-0.293	-0.293	0.000	0.000	0.000
8	A	798	MET	0	0.006	0.003	15.396	-0.010	-0.010	0.000	0.000	0.000
9	A	799	PRO	0	0.038	0.028	18.554	-0.009	-0.009	0.000	0.000	0.000
10	A	800	LYS	1	0.901	0.941	21.245	-0.099	-0.099	0.000	0.000	0.000
11	A	801	PRO	0	-0.002	0.004	22.059	-0.008	-0.008	0.000	0.000	0.000
12	A	802	HIS	0	0.027	0.014	25.034	-0.005	-0.005	0.000	0.000	0.000
13	A	803	VAL	0	-0.012	-0.014	27.522	0.003	0.003	0.000	0.000	0.000
14	A	804	PHE	0	0.010	0.018	30.116	-0.003	-0.003	0.000	0.000	0.000
15	A	805	HIS	0	-0.036	0.013	33.766	-0.001	-0.001	0.000	0.000	0.000
16	A	806	SER	0	0.056	-0.008	35.283	-0.001	-0.001	0.000	0.000	0.000
17	A	807	HIS	0	0.065	0.034	39.004	0.001	0.001	0.000	0.000	0.000
18	A	808	GLN	0	0.016	0.016	38.473	-0.003	-0.003	0.000	0.000	0.000
19	A	809	LEU	0	-0.043	-0.007	41.227	-0.001	-0.001	0.000	0.000	0.000
20	A	810	GLN	0	0.075	0.009	35.694	0.001	0.001	0.000	0.000	0.000
21	A	811	PRO	0	0.001	0.015	39.219	0.001	0.001	0.000	0.000	0.000
22	A	812	PRO	0	0.006	-0.003	39.192	0.002	0.002	0.000	0.000	0.000
23	A	813	GLN	0	0.041	0.028	39.805	0.001	0.001	0.000	0.000	0.000
24	A	814	LEU	0	0.025	0.006	35.286	0.002	0.002	0.000	0.000	0.000
25	A	815	GLN	0	0.016	0.011	34.013	0.001	0.001	0.000	0.000	0.000
26	A	816	VAL	0	0.015	0.009	33.365	0.004	0.004	0.000	0.000	0.000
27	A	817	LEU	0	0.033	0.009	33.566	0.003	0.003	0.000	0.000	0.000
28	A	818	TYR	0	0.076	0.038	28.816	0.004	0.004	0.000	0.000	0.000
29	A	819	GLU	-1	-1.038	-1.023	28.928	0.067	0.067	0.000	0.000	0.000
30	A	820	LYS	1	0.944	0.971	29.801	-0.051	-0.051	0.000	0.000	0.000
31	A	821	GLU	-1	-0.791	-0.905	26.019	0.071	0.071	0.000	0.000	0.000
32	A	822	ARG	1	0.923	0.996	24.597	-0.068	-0.068	0.000	0.000	0.000
33	A	823	MET	0	-0.056	-0.027	24.227	0.008	0.008	0.000	0.000	0.000
34	A	824	TRP	0	-0.015	0.009	22.615	0.011	0.011	0.000	0.000	0.000
35	A	825	THR	0	-0.084	-0.061	19.282	0.011	0.011	0.000	0.000	0.000
36	A	826	ALA	0	0.025	0.011	19.023	0.023	0.023	0.000	0.000	0.000
37	A	827	LYS	1	0.884	0.959	19.430	-0.070	-0.070	0.000	0.000	0.000
38	A	828	LYS	1	0.926	0.969	17.030	-0.146	-0.146	0.000	0.000	0.000
39	A	829	THR	0	-0.075	-0.042	14.241	0.033	0.033	0.000	0.000	0.000
40	A	830	GLY	0	0.010	0.025	15.091	0.041	0.041	0.000	0.000	0.000
41	A	831	TYR	0	-0.062	-0.050	16.176	0.041	0.041	0.000	0.000	0.000
42	A	832	VAL	0	-0.033	-0.014	18.225	-0.017	-0.017	0.000	0.000	0.000
43	A	833	PRO	0	-0.007	-0.001	20.417	0.000	0.000	0.000	0.000	0.000
44	A	834	THR	0	-0.001	0.014	21.691	-0.009	-0.009	0.000	0.000	0.000
45	A	835	MET	0	0.001	-0.035	24.636	-0.007	-0.007	0.000	0.000	0.000
46	A	836	ASP	-1	-0.907	-0.949	23.722	0.104	0.104	0.000	0.000	0.000
47	A	837	ASP	-1	-0.843	-0.921	24.147	0.121	0.121	0.000	0.000	0.000
48	A	838	VAL	0	0.018	-0.002	27.084	-0.005	-0.005	0.000	0.000	0.000
49	A	839	LYS	1	0.968	0.979	30.170	-0.076	-0.076	0.000	0.000	0.000
50	A	840	ALA	0	-0.029	-0.016	28.791	-0.004	-0.004	0.000	0.000	0.000
51	A	841	ALA	0	-0.045	-0.013	30.658	0.001	0.001	0.000	0.000	0.000
52	A	842	TYR	0	0.016	0.009	32.413	-0.003	-0.003	0.000	0.000	0.000
53	A	843	GLY	0	-0.019	0.008	34.692	-0.003	-0.003	0.000	0.000	0.000
54	A	844	LYS	1	0.945	0.954	36.051	-0.043	-0.043	0.000	0.000	0.000
55	A	845	ILE	0	-0.025	-0.001	36.461	0.003	0.003	0.000	0.000	0.000
56	A	846	SER	0	0.005	0.015	37.871	-0.003	-0.003	0.000	0.000	0.000
57	A	847	ASP	-1	-0.865	-0.947	38.321	0.037	0.037	0.000	0.000	0.000
58	A	848	GLN	0	0.003	-0.012	38.121	0.002	0.002	0.000	0.000	0.000
59	A	849	GLU	-1	-1.046	-1.017	39.046	0.034	0.034	0.000	0.000	0.000
60	A	850	GLU	-1	-0.830	-0.907	33.337	0.059	0.059	0.000	0.000	0.000
61	A	851	GLN	0	0.043	0.006	33.354	0.003	0.003	0.000	0.000	0.000
62	A	852	LYS	1	0.956	0.971	33.303	-0.033	-0.033	0.000	0.000	0.000
63	A	853	GLU	-1	-0.812	-0.902	33.894	0.053	0.053	0.000	0.000	0.000
64	A	854	LYS	1	0.844	0.923	29.324	-0.061	-0.061	0.000	0.000	0.000
65	A	855	LEU	0	-0.076	-0.034	29.287	0.005	0.005	0.000	0.000	0.000
66	A	856	GLU	-1	-0.906	-0.942	31.433	0.050	0.050	0.000	0.000	0.000
67	A	857	LEU	0	-0.032	-0.016	28.830	0.005	0.005	0.000	0.000	0.000
68	A	858	LEU	0	0.005	0.004	25.267	0.005	0.005	0.000	0.000	0.000
69	A	859	LYS	1	0.925	0.950	26.962	-0.052	-0.052	0.000	0.000	0.000
70	A	860	LEU	0	0.006	-0.001	29.514	0.001	0.001	0.000	0.000	0.000
71	A	861	SER	0	-0.029	0.003	24.398	0.004	0.004	0.000	0.000	0.000
72	A	862	VAL	0	-0.003	-0.004	24.934	0.005	0.005	0.000	0.000	0.000
73	A	863	ASN	0	-0.021	-0.026	26.382	0.004	0.004	0.000	0.000	0.000
74	A	864	ASN	0	-0.048	-0.020	26.283	-0.011	-0.011	0.000	0.000	0.000
75	A	865	SER	0	-0.002	-0.007	27.537	0.004	0.004	0.000	0.000	0.000
76	A	866	GLN	0	0.010	-0.008	25.127	0.007	0.007	0.000	0.000	0.000
77	A	867	PRO	0	-0.059	-0.039	25.596	-0.002	-0.002	0.000	0.000	0.000
78	A	868	LEU	0	0.024	0.020	28.464	-0.003	-0.003	0.000	0.000	0.000
79	A	869	THR	0	0.033	0.037	31.854	-0.001	-0.001	0.000	0.000	0.000
80	A	870	GLU	-1	-0.900	-0.944	34.193	0.021	0.021	0.000	0.000	0.000
81	A	871	GLU	-1	-0.989	-1.003	35.044	0.021	0.021	0.000	0.000	0.000
82	A	872	GLU	-1	-0.896	-0.981	35.088	0.038	0.038	0.000	0.000	0.000
83	A	873	GLU	-1	-0.900	-0.973	30.313	0.045	0.045	0.000	0.000	0.000
84	A	874	LYS	1	0.885	0.940	34.160	-0.019	-0.019	0.000	0.000	0.000
85	A	875	MET	0	0.011	0.033	36.943	0.000	0.000	0.000	0.000	0.000
86	A	876	LYS	1	0.852	0.949	28.596	-0.051	-0.051	0.000	0.000	0.000
87	A	877	ALA	0	0.049	0.020	35.046	0.000	0.000	0.000	0.000	0.000
88	A	878	ASP	-1	-0.882	-0.941	36.300	0.021	0.021	0.000	0.000	0.000
89	A	879	TRP	0	0.010	-0.027	37.481	0.000	0.000	0.000	0.000	0.000
90	A	880	GLU	-1	-0.967	-0.997	33.107	0.037	0.037	0.000	0.000	0.000
91	A	881	SER	0	-0.047	-0.010	37.319	-0.001	-0.001	0.000	0.000	0.000
92	A	882	GLU	-1	-0.992	-0.992	39.526	0.022	0.022	0.000	0.000	0.000
93	A	883	GLY	0	-0.067	-0.034	39.621	0.000	0.000	0.000	0.000	0.000
94	A	884	PHE	0	0.009	0.007	39.740	-0.001	-0.001	0.000	0.000	0.000
95	A	885	THR	0	-0.018	-0.022	35.359	0.001	0.001	0.000	0.000	0.000
96	A	886	ASN	0	-0.047	-0.018	36.480	0.003	0.003	0.000	0.000	0.000
97	A	887	TRP	0	0.035	0.021	37.654	-0.002	-0.002	0.000	0.000	0.000
98	A	888	ASN	0	0.022	0.022	35.975	0.003	0.003	0.000	0.000	0.000
99	A	889	LYS	1	0.958	0.986	37.487	-0.036	-0.036	0.000	0.000	0.000
100	A	890	LEU	0	-0.018	-0.020	38.978	-0.001	-0.001	0.000	0.000	0.000
101	A	891	GLU	-1	-0.882	-0.953	39.521	0.022	0.022	0.000	0.000	0.000
102	A	892	PHE	0	0.060	0.014	41.947	-0.001	-0.001	0.000	0.000	0.000
103	A	893	ARG	1	0.946	0.965	43.453	-0.027	-0.027	0.000	0.000	0.000
104	A	894	LYS	1	0.986	1.001	45.353	-0.019	-0.019	0.000	0.000	0.000
105	A	895	PHE	0	0.073	0.046	46.875	-0.001	-0.001	0.000	0.000	0.000
106	A	896	ILE	0	-0.057	-0.016	47.605	-0.001	-0.001	0.000	0.000	0.000
107	A	897	THR	0	-0.024	-0.024	49.227	0.000	0.000	0.000	0.000	0.000
108	A	898	VAL	0	-0.026	-0.015	50.820	-0.001	-0.001	0.000	0.000	0.000
109	A	899	SER	0	0.011	-0.009	52.501	-0.001	-0.001	0.000	0.000	0.000
110	A	900	GLY	0	0.006	0.018	54.988	0.000	0.000	0.000	0.000	0.000
111	A	901	LYS	1	0.849	0.913	56.818	-0.014	-0.014	0.000	0.000	0.000
112	A	902	TYR	0	-0.032	-0.009	55.161	-0.001	-0.001	0.000	0.000	0.000
113	A	903	GLY	0	-0.020	0.012	58.761	-0.001	-0.001	0.000	0.000	0.000
114	A	904	ARG	1	0.895	0.944	57.813	-0.015	-0.015	0.000	0.000	0.000
115	A	905	ASN	0	-0.009	0.005	57.211	0.001	0.001	0.000	0.000	0.000
116	A	906	SER	0	-0.030	-0.018	58.299	-0.001	-0.001	0.000	0.000	0.000
117	A	907	ILE	0	0.019	-0.007	53.885	0.000	0.000	0.000	0.000	0.000
118	A	908	GLN	0	0.014	0.000	54.588	0.000	0.000	0.000	0.000	0.000
119	A	909	ALA	0	-0.009	0.003	55.390	0.000	0.000	0.000	0.000	0.000
120	A	910	ILE	0	0.035	0.023	52.479	0.000	0.000	0.000	0.000	0.000
121	A	911	ALA	0	-0.069	-0.041	50.729	0.000	0.000	0.000	0.000	0.000
122	A	912	ARG	1	1.007	1.005	50.760	-0.011	-0.011	0.000	0.000	0.000
123	A	913	GLU	-1	-0.955	-0.972	51.154	0.014	0.014	0.000	0.000	0.000
124	A	914	LEU	0	-0.057	-0.061	46.419	0.001	0.001	0.000	0.000	0.000
125	A	915	ALA	0	-0.027	0.012	46.267	0.000	0.000	0.000	0.000	0.000
126	A	916	PRO	0	-0.004	0.009	42.298	0.000	0.000	0.000	0.000	0.000
127	A	917	GLY	0	0.067	0.046	40.173	-0.001	-0.001	0.000	0.000	0.000
128	A	918	LYS	1	0.935	0.954	39.354	-0.014	-0.014	0.000	0.000	0.000
129	A	919	THR	0	0.023	0.030	43.819	0.000	0.000	0.000	0.000	0.000
130	A	920	LEU	0	0.058	0.009	47.587	0.001	0.001	0.000	0.000	0.000
131	A	921	GLU	-1	-0.903	-0.973	48.617	0.012	0.012	0.000	0.000	0.000
132	A	922	GLU	-1	-0.889	-0.941	43.164	0.018	0.018	0.000	0.000	0.000
133	A	923	VAL	0	-0.008	0.000	46.860	0.001	0.001	0.000	0.000	0.000
134	A	924	ARG	1	0.940	0.973	48.952	-0.012	-0.012	0.000	0.000	0.000
135	A	925	ALA	0	-0.065	-0.035	47.428	0.000	0.000	0.000	0.000	0.000
136	A	926	TYR	0	0.099	0.052	43.765	0.000	0.000	0.000	0.000	0.000
137	A	927	ALA	0	0.016	0.021	47.584	0.000	0.000	0.000	0.000	0.000
138	A	928	LYS	1	0.864	0.919	51.031	-0.014	-0.014	0.000	0.000	0.000
139	A	929	ALA	0	0.027	0.018	47.649	0.000	0.000	0.000	0.000	0.000
140	A	930	PHE	0	-0.008	-0.007	48.046	0.001	0.001	0.000	0.000	0.000
141	A	931	TRP	0	-0.001	-0.007	49.792	0.000	0.000	0.000	0.000	0.000
142	A	932	SER	0	-0.054	-0.029	52.271	0.000	0.000	0.000	0.000	0.000
143	A	933	ASN	0	-0.056	-0.029	47.511	0.000	0.000	0.000	0.000	0.000
144	A	934	ILE	0	0.019	0.025	48.872	0.001	0.001	0.000	0.000	0.000
145	A	935	GLU	-1	-0.892	-0.964	49.698	0.020	0.020	0.000	0.000	0.000
146	A	936	ARG	1	0.865	0.977	43.336	-0.026	-0.026	0.000	0.000	0.000
147	A	937	ILE	0	-0.041	-0.040	46.303	0.001	0.001	0.000	0.000	0.000
148	A	938	GLU	-1	-1.013	-1.009	41.677	0.034	0.034	0.000	0.000	0.000
149	A	939	ASP	-1	-0.830	-0.911	45.098	0.029	0.029	0.000	0.000	0.000
150	A	940	TYR	0	-0.027	-0.022	47.542	-0.001	-0.001	0.000	0.000	0.000
151	A	941	GLU	-1	-0.940	-0.971	51.016	0.023	0.023	0.000	0.000	0.000
152	A	942	LYS	1	0.907	0.932	50.275	-0.025	-0.025	0.000	0.000	0.000
153	A	943	TYR	0	0.007	0.003	44.946	0.000	0.000	0.000	0.000	0.000
154	A	944	LEU	0	0.051	0.024	51.466	-0.001	-0.001	0.000	0.000	0.000
155	A	945	LYS	1	0.993	1.010	54.272	-0.020	-0.020	0.000	0.000	0.000
156	A	946	ILE	0	-0.067	-0.036	51.211	-0.001	-0.001	0.000	0.000	0.000
157	A	947	ILE	0	-0.029	0.008	51.869	0.000	0.000	0.000	0.000	0.000
158	A	948	GLU	-1	-0.864	-0.937	56.059	0.016	0.016	0.000	0.000	0.000
159	A	949	ASN	0	0.070	0.045	59.194	-0.001	-0.001	0.000	0.000	0.000
160	A	950	GLU	-1	-0.905	-0.974	57.960	0.014	0.014	0.000	0.000	0.000
161	A	951	GLU	-1	-0.847	-0.924	59.148	0.014	0.014	0.000	0.000	0.000
162	A	952	GLU	-1	-0.900	-0.952	62.380	0.013	0.013	0.000	0.000	0.000
163	A	953	LYS	1	0.833	0.911	63.695	-0.014	-0.014	0.000	0.000	0.000
164	A	954	ILE	0	0.015	0.032	61.161	-0.001	-0.001	0.000	0.000	0.000
165	A	955	LYS	1	0.943	0.958	65.143	-0.012	-0.012	0.000	0.000	0.000
166	A	956	ARG	1	0.875	0.941	68.105	-0.011	-0.011	0.000	0.000	0.000
167	A	957	VAL	0	0.025	0.020	67.449	0.000	0.000	0.000	0.000	0.000
168	A	958	LYS	1	0.947	0.960	67.100	-0.010	-0.010	0.000	0.000	0.000
169	A	959	MET	0	0.008	0.020	70.941	0.000	0.000	0.000	0.000	0.000
170	A	960	GLN	0	-0.020	-0.021	72.959	0.000	0.000	0.000	0.000	0.000
171	A	961	GLN	0	0.065	0.032	73.308	0.000	0.000	0.000	0.000	0.000
172	A	962	GLU	-1	-0.977	-0.998	75.156	0.007	0.007	0.000	0.000	0.000
173	A	963	ALA	0	0.022	0.004	77.042	0.000	0.000	0.000	0.000	0.000
174	A	964	LEU	0	-0.008	0.004	78.216	0.000	0.000	0.000	0.000	0.000
175	A	965	ARG	1	0.930	0.962	78.967	-0.007	-0.007	0.000	0.000	0.000
176	A	966	ARG	1	0.933	0.969	79.374	-0.008	-0.008	0.000	0.000	0.000
177	A	967	LYS	1	0.870	0.959	83.247	-0.007	-0.007	0.000	0.000	0.000
178	A	968	LEU	0	0.027	-0.004	83.089	0.000	0.000	0.000	0.000	0.000
179	A	969	SER	0	-0.110	-0.039	85.088	0.000	0.000	0.000	0.000	0.000
180	A	970	GLU	-1	-0.910	-0.949	87.510	0.006	0.006	0.000	0.000	0.000
181	A	971	TYR	0	-0.024	-0.027	88.655	0.000	0.000	0.000	0.000	0.000
182	A	972	LYS	1	0.953	0.985	90.950	-0.005	-0.005	0.000	0.000	0.000
183	A	973	ASN	0	0.054	0.020	92.231	0.000	0.000	0.000	0.000	0.000
184	A	974	PRO	0	0.038	0.016	88.191	0.000	0.000	0.000	0.000	0.000
185	A	975	PHE	0	-0.017	-0.018	88.280	0.000	0.000	0.000	0.000	0.000
186	A	976	PHE	0	-0.003	-0.001	90.590	0.000	0.000	0.000	0.000	0.000
187	A	977	ASP	-1	-0.889	-0.947	93.668	0.005	0.005	0.000	0.000	0.000
188	A	978	LEU	0	-0.063	-0.001	86.099	0.000	0.000	0.000	0.000	0.000
189	A	979	LYS	1	0.956	0.965	90.583	-0.006	-0.006	0.000	0.000	0.000
190	A	980	LEU	0	-0.026	-0.010	85.079	0.000	0.000	0.000	0.000	0.000
191	A	981	LYS	1	0.941	0.978	88.017	-0.007	-0.007	0.000	0.000	0.000
192	A	982	HIS	0	0.064	0.024	85.052	0.000	0.000	0.000	0.000	0.000
193	A	983	PRO	0	-0.037	-0.042	83.362	0.000	0.000	0.000	0.000	0.000
194	A	984	PRO	0	0.007	0.004	84.661	0.000	0.000	0.000	0.000	0.000
195	A	985	SER	0	-0.009	0.005	83.575	0.000	0.000	0.000	0.000	0.000
196	A	986	SER	0	-0.029	-0.035	85.672	0.000	0.000	0.000	0.000	0.000
197	A	987	ASN	0	-0.011	0.002	81.297	0.000	0.000	0.000	0.000	0.000
198	A	988	ASN	0	0.032	0.026	80.192	0.000	0.000	0.000	0.000	0.000
199	A	989	LYS	1	1.003	0.995	83.788	-0.007	-0.007	0.000	0.000	0.000
200	A	990	ARG	1	0.924	0.965	84.131	-0.007	-0.007	0.000	0.000	0.000
201	A	991	THR	0	-0.062	-0.038	82.064	0.000	0.000	0.000	0.000	0.000
202	A	992	TYR	0	0.046	0.035	78.384	0.000	0.000	0.000	0.000	0.000
203	A	993	SER	0	0.037	0.024	85.154	0.000	0.000	0.000	0.000	0.000
204	A	994	GLU	-1	-0.930	-0.978	87.258	0.006	0.006	0.000	0.000	0.000
205	A	995	GLU	-1	-0.950	-0.996	88.506	0.006	0.006	0.000	0.000	0.000
206	A	996	GLU	-1	-0.775	-0.870	84.860	0.007	0.007	0.000	0.000	0.000
207	A	997	ASP	-1	-0.753	-0.873	83.331	0.008	0.008	0.000	0.000	0.000
208	A	998	ARG	1	0.843	0.943	83.675	-0.006	-0.006	0.000	0.000	0.000
209	A	999	PHE	0	0.035	0.008	82.492	0.000	0.000	0.000	0.000	0.000
210	A	1000	ILE	0	0.004	-0.014	79.648	0.000	0.000	0.000	0.000	0.000
211	A	1001	LEU	0	-0.018	0.002	79.779	0.000	0.000	0.000	0.000	0.000
212	A	1002	LEU	0	-0.025	-0.016	80.843	0.000	0.000	0.000	0.000	0.000
213	A	1003	MET	0	0.000	0.016	79.174	0.000	0.000	0.000	0.000	0.000
214	A	1004	LEU	0	0.014	0.005	74.993	0.000	0.000	0.000	0.000	0.000
215	A	1005	PHE	0	-0.057	-0.028	76.575	0.000	0.000	0.000	0.000	0.000
216	A	1006	LYS	1	0.871	0.952	78.630	-0.006	-0.006	0.000	0.000	0.000
217	A	1007	TYR	0	0.001	-0.004	73.657	0.000	0.000	0.000	0.000	0.000
218	A	1008	GLY	0	-0.038	0.010	73.097	0.000	0.000	0.000	0.000	0.000
219	A	1009	LEU	0	-0.046	-0.034	71.220	0.000	0.000	0.000	0.000	0.000
220	A	1010	ASP	-1	-0.870	-0.933	67.124	0.009	0.009	0.000	0.000	0.000
221	A	1011	ARG	1	0.857	0.916	59.002	-0.012	-0.012	0.000	0.000	0.000
222	A	1012	ASP	-1	-0.949	-0.977	61.247	0.012	0.012	0.000	0.000	0.000
223	A	1013	ASP	-1	-0.890	-0.942	64.673	0.009	0.009	0.000	0.000	0.000
224	A	1014	VAL	0	0.089	0.056	67.149	0.000	0.000	0.000	0.000	0.000
225	A	1015	TYR	0	-0.010	-0.022	70.712	0.000	0.000	0.000	0.000	0.000
226	A	1016	GLU	-1	-0.978	-0.986	67.457	0.009	0.009	0.000	0.000	0.000
227	A	1017	LEU	0	0.090	0.056	71.785	0.000	0.000	0.000	0.000	0.000
228	A	1018	VAL	0	-0.032	0.001	74.165	0.000	0.000	0.000	0.000	0.000
229	A	1019	ARG	1	0.830	0.895	71.665	-0.008	-0.008	0.000	0.000	0.000
230	A	1020	ASP	-1	-0.859	-0.922	74.119	0.007	0.007	0.000	0.000	0.000
231	A	1021	GLU	-1	-0.815	-0.925	77.307	0.006	0.006	0.000	0.000	0.000
232	A	1022	ILE	0	-0.119	-0.067	79.561	0.000	0.000	0.000	0.000	0.000
233	A	1023	ARG	1	0.853	0.918	75.878	-0.007	-0.007	0.000	0.000	0.000
234	A	1024	ASP	-1	-0.874	-0.933	79.886	0.006	0.006	0.000	0.000	0.000
235	A	1025	CYS	0	-0.092	-0.024	82.885	0.000	0.000	0.000	0.000	0.000
236	A	1026	PRO	0	0.044	-0.002	85.940	0.000	0.000	0.000	0.000	0.000
237	A	1027	LEU	0	0.031	0.033	89.029	0.000	0.000	0.000	0.000	0.000
238	A	1028	PHE	0	-0.031	-0.038	86.054	0.000	0.000	0.000	0.000	0.000
239	A	1029	GLU	-1	-0.946	-0.975	87.279	0.005	0.005	0.000	0.000	0.000
240	A	1030	LEU	0	0.010	-0.002	88.834	0.000	0.000	0.000	0.000	0.000
241	A	1031	ASH	0	-0.094	-0.062	87.216	0.000	0.000	0.000	0.000	0.000
242	A	1032	PHE	0	0.046	-0.003	85.795	0.000	0.000	0.000	0.000	0.000
243	A	1033	TYR	0	0.001	0.014	81.545	0.000	0.000	0.000	0.000	0.000
244	A	1034	PHE	0	0.027	0.021	82.364	0.000	0.000	0.000	0.000	0.000
245	A	1035	ARG	1	0.932	0.984	81.397	-0.006	-0.006	0.000	0.000	0.000
246	A	1036	SER	0	-0.094	-0.046	79.844	0.000	0.000	0.000	0.000	0.000
247	A	1037	ARG	1	0.830	0.926	77.487	-0.008	-0.008	0.000	0.000	0.000
248	A	1038	THR	0	0.041	0.020	72.718	0.000	0.000	0.000	0.000	0.000
249	A	1039	PRO	0	0.110	0.031	70.536	0.000	0.000	0.000	0.000	0.000
250	A	1040	VAL	0	0.029	0.028	68.326	0.000	0.000	0.000	0.000	0.000
251	A	1041	GLU	-1	-0.996	-1.010	71.008	0.009	0.009	0.000	0.000	0.000
252	A	1042	LEU	0	0.005	0.018	74.096	0.000	0.000	0.000	0.000	0.000
253	A	1043	ALA	0	0.063	0.017	71.417	0.000	0.000	0.000	0.000	0.000
254	A	1044	ARG	1	0.872	0.951	71.278	-0.010	-0.010	0.000	0.000	0.000
255	A	1045	ARG	1	0.837	0.896	74.041	-0.008	-0.008	0.000	0.000	0.000
256	A	1046	GLY	0	0.096	0.045	75.776	0.000	0.000	0.000	0.000	0.000
257	A	1047	ASN	0	0.049	0.019	71.086	0.000	0.000	0.000	0.000	0.000
258	A	1048	THR	0	-0.074	-0.029	74.382	0.000	0.000	0.000	0.000	0.000
259	A	1049	LEU	0	-0.019	-0.004	77.231	0.000	0.000	0.000	0.000	0.000
260	A	1050	LEU	0	0.045	0.034	73.992	0.000	0.000	0.000	0.000	0.000
261	A	1051	GLN	0	-0.036	-0.021	73.015	0.000	0.000	0.000	0.000	0.000
262	A	1052	CYS	0	-0.076	-0.020	76.827	0.000	0.000	0.000	0.000	0.000
263	A	1053	LEU	0	-0.001	0.007	79.663	0.000	0.000	0.000	0.000	0.000
264	A	1054	GLU	-1	-0.803	-0.913	74.867	0.010	0.010	0.000	0.000	0.000
265	A	1055	LYS	1	0.825	0.911	78.495	-0.009	-0.009	0.000	0.000	0.000
266	A	1056	GLU	-1	-0.817	-0.897	80.894	0.007	0.007	0.000	0.000	0.000
267	A	1057	PHE	0	-0.058	-0.027	81.593	0.000	0.000	0.000	0.000	0.000
268	A	1058	ASN	0	0.026	-0.005	78.991	0.000	0.000	0.000	0.000	0.000
269	A	1059	ALA	0	0.016	0.005	80.125	0.000	0.000	0.000	0.000	0.000
270	A	1060	GLY	0	-0.013	-0.002	82.193	0.000	0.000	0.000	0.000	0.000
271	A	1061	ILE	0	-0.076	-0.034	75.966	0.000	0.000	0.000	0.000	0.000
272	A	1062	VAL	0	-0.020	-0.012	76.519	0.000	0.000	0.000	0.000	0.000
273	A	1063	LEU	0	-0.060	-0.017	74.890	0.000	0.000	0.000	0.000	0.000
274	A	1064	ASP	-1	-0.888	-0.945	76.079	0.008	0.008	0.000	0.000	0.000
275	A	1065	ASP	-1	-0.970	-0.983	72.930	0.009	0.009	0.000	0.000	0.000
276	A	1066	ALA	0	-0.009	0.004	74.753	0.000	0.000	0.000	0.000	0.000
277	A	1067	THR	0	-0.045	-0.022	72.594	0.000	0.000	0.000	0.000	0.000

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