FMO DATABASE

FMODB ID: K34R3

Calculation Name: 3MV3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MV3

Chain ID: A

ChEMBL ID:

UniProt ID: P53622

Base Structure: X-ray

Registration Date: 2023-06-20

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	303
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4159203.87917
FMO2-HF: Nuclear repulsion	4040246.786762
FMO2-HF: Total energy	-118957.092408
FMO2-MP2: Total energy	-119304.521136

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:MET)

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

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.
0.466	3.03	0.016	-0.888	-1.692	0

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

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 : -0.004

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	901	THR	0	0.063	0.018	3.874	-1.874	-0.227	-0.006	-0.712	-0.929
4	A	902	ALA	0	-0.029	-0.008	3.915	-0.221	0.129	0.002	-0.068	-0.284
5	A	903	ILE	0	0.025	0.022	3.281	0.141	0.657	0.021	-0.105	-0.433
6	A	904	TRP	0	0.009	0.014	6.846	0.655	0.655	0.000	0.000	0.000
7	A	905	ILE	0	0.013	0.002	8.611	0.135	0.135	0.000	0.000	0.000
8	A	906	LYS	1	0.874	0.927	8.917	1.141	1.141	0.000	0.000	0.000
9	A	907	ASN	0	-0.061	-0.045	9.615	0.251	0.251	0.000	0.000	0.000
10	A	908	SER	0	0.006	0.019	12.543	0.120	0.120	0.000	0.000	0.000
11	A	909	LYS	1	0.898	0.949	13.452	0.408	0.408	0.000	0.000	0.000
12	A	910	LEU	0	-0.005	0.013	15.995	0.048	0.048	0.000	0.000	0.000
13	A	911	PRO	0	0.058	0.015	16.962	-0.007	-0.007	0.000	0.000	0.000
14	A	912	ALA	0	0.055	0.048	17.337	0.006	0.006	0.000	0.000	0.000
15	A	913	VAL	0	0.090	0.034	12.494	0.024	0.024	0.000	0.000	0.000
16	A	914	LEU	0	-0.069	-0.012	12.902	-0.005	-0.005	0.000	0.000	0.000
17	A	915	VAL	0	-0.007	0.000	13.266	0.040	0.040	0.000	0.000	0.000
18	A	916	ALA	0	0.017	0.003	13.406	0.058	0.058	0.000	0.000	0.000
19	A	917	ALA	0	-0.020	-0.014	8.820	0.084	0.084	0.000	0.000	0.000
20	A	918	GLY	0	0.015	0.007	9.272	0.125	0.125	0.000	0.000	0.000
21	A	919	ALA	0	-0.056	-0.016	11.801	0.007	0.007	0.000	0.000	0.000
22	A	920	PHE	0	0.045	-0.005	13.303	-0.027	-0.027	0.000	0.000	0.000
23	A	921	ASP	-1	-0.849	-0.917	16.783	-0.056	-0.056	0.000	0.000	0.000
24	A	922	ALA	0	-0.012	-0.016	15.315	-0.011	-0.011	0.000	0.000	0.000
25	A	923	ALA	0	0.018	0.009	17.114	-0.015	-0.015	0.000	0.000	0.000
26	A	924	VAL	0	0.024	0.012	18.609	-0.002	-0.002	0.000	0.000	0.000
27	A	925	GLN	0	-0.063	-0.036	19.845	-0.009	-0.009	0.000	0.000	0.000
28	A	926	ALA	0	-0.010	-0.003	20.140	0.002	0.002	0.000	0.000	0.000
29	A	927	LEU	0	0.036	0.001	22.152	0.000	0.000	0.000	0.000	0.000
30	A	928	SER	0	-0.021	0.022	24.650	0.009	0.009	0.000	0.000	0.000
31	A	929	LYS	1	0.957	0.969	23.294	0.122	0.122	0.000	0.000	0.000
32	A	930	GLN	0	-0.041	-0.008	22.549	-0.010	-0.010	0.000	0.000	0.000
33	A	931	VAL	0	0.037	0.023	27.528	0.000	0.000	0.000	0.000	0.000
34	A	932	GLY	0	0.029	0.019	29.212	0.006	0.006	0.000	0.000	0.000
35	A	933	VAL	0	-0.043	-0.031	26.953	0.007	0.007	0.000	0.000	0.000
36	A	934	VAL	0	-0.051	-0.038	28.782	-0.001	-0.001	0.000	0.000	0.000
37	A	935	LYS	1	0.932	0.982	30.004	0.019	0.019	0.000	0.000	0.000
38	A	936	LEU	0	0.048	-0.001	24.030	-0.002	-0.002	0.000	0.000	0.000
39	A	937	GLU	-1	-0.925	-0.954	26.861	0.002	0.002	0.000	0.000	0.000
40	A	938	PRO	0	-0.063	-0.010	28.559	0.005	0.005	0.000	0.000	0.000
41	A	939	LEU	0	0.056	0.004	24.620	-0.004	-0.004	0.000	0.000	0.000
42	A	940	LYS	1	0.987	1.006	23.700	-0.045	-0.045	0.000	0.000	0.000
43	A	941	LYS	1	0.950	0.970	23.072	0.011	0.011	0.000	0.000	0.000
44	A	942	TYR	0	0.031	0.014	23.503	0.003	0.003	0.000	0.000	0.000
45	A	943	PHE	0	0.033	0.014	18.554	-0.012	-0.012	0.000	0.000	0.000
46	A	944	THR	0	-0.036	-0.017	18.635	0.009	0.009	0.000	0.000	0.000
47	A	945	ASN	0	0.011	-0.011	19.131	0.019	0.019	0.000	0.000	0.000
48	A	946	ILE	0	-0.037	0.005	16.516	-0.004	-0.004	0.000	0.000	0.000
49	A	947	TYR	0	-0.033	-0.031	11.455	0.027	0.027	0.000	0.000	0.000
50	A	948	GLU	-1	-0.922	-0.991	14.854	0.138	0.138	0.000	0.000	0.000
51	A	949	GLY	0	-0.010	0.015	16.600	0.004	0.004	0.000	0.000	0.000
52	A	950	CYS	0	-0.043	0.000	12.836	-0.022	-0.022	0.000	0.000	0.000
53	A	951	ARG	1	0.850	0.939	9.086	-0.470	-0.470	0.000	0.000	0.000
54	A	952	THR	0	0.000	0.006	12.441	0.002	0.002	0.000	0.000	0.000
55	A	953	TYR	0	-0.002	-0.023	12.810	0.028	0.028	0.000	0.000	0.000
56	A	954	ILE	0	0.000	0.023	12.773	-0.041	-0.041	0.000	0.000	0.000
57	A	955	PRO	0	0.008	-0.006	15.375	0.043	0.043	0.000	0.000	0.000
58	A	956	SER	0	0.019	-0.022	15.600	-0.017	-0.017	0.000	0.000	0.000
59	A	957	THR	0	0.007	-0.003	17.356	-0.006	-0.006	0.000	0.000	0.000
60	A	958	PRO	0	-0.057	0.011	19.654	-0.018	-0.018	0.000	0.000	0.000
61	A	959	CYS	0	0.027	-0.021	21.645	0.010	0.010	0.000	0.000	0.000
62	A	960	GLU	-1	-0.966	-0.955	21.992	0.175	0.175	0.000	0.000	0.000
63	A	961	LEU	0	0.012	0.006	17.153	0.013	0.013	0.000	0.000	0.000
64	A	962	PRO	0	-0.079	-0.022	16.669	-0.011	-0.011	0.000	0.000	0.000
65	A	963	ALA	0	0.049	0.013	16.197	0.022	0.022	0.000	0.000	0.000
66	A	964	GLN	0	-0.007	-0.003	10.799	0.041	0.041	0.000	0.000	0.000
67	A	965	LEU	0	-0.019	-0.006	8.265	-0.062	-0.062	0.000	0.000	0.000
68	A	966	GLY	0	0.037	0.027	8.314	0.009	0.009	0.000	0.000	0.000
69	A	967	TYR	0	-0.032	-0.032	5.725	0.016	0.016	0.000	0.000	0.000
70	A	968	VAL	0	-0.009	-0.005	8.975	-0.122	-0.122	0.000	0.000	0.000
71	A	969	ARG	1	0.889	0.932	4.544	1.667	1.718	-0.001	-0.003	-0.046
72	A	970	ALA	0	-0.015	-0.028	11.201	0.067	0.067	0.000	0.000	0.000
73	A	971	TYR	0	-0.087	-0.067	12.887	0.030	0.030	0.000	0.000	0.000
74	A	972	ASP	-1	-0.913	-0.949	12.436	-0.353	-0.353	0.000	0.000	0.000
75	A	973	ASP	-1	-0.965	-0.999	12.029	-0.352	-0.352	0.000	0.000	0.000
76	A	974	THR	0	-0.055	0.000	12.867	-0.013	-0.013	0.000	0.000	0.000
77	A	975	VAL	0	0.032	-0.001	13.386	0.028	0.028	0.000	0.000	0.000
78	A	976	SER	0	0.021	0.010	13.264	-0.019	-0.019	0.000	0.000	0.000
79	A	977	GLU	-1	-1.002	-0.972	9.888	-0.431	-0.431	0.000	0.000	0.000
80	A	978	ASP	-1	-1.007	-0.988	9.784	-0.723	-0.723	0.000	0.000	0.000
81	A	979	GLN	0	0.069	0.003	10.984	-0.131	-0.131	0.000	0.000	0.000
82	A	980	ILE	0	0.001	0.030	6.504	-0.010	-0.010	0.000	0.000	0.000
83	A	981	LEU	0	-0.039	-0.048	10.316	-0.052	-0.052	0.000	0.000	0.000
84	A	982	PRO	0	-0.014	0.003	11.630	0.009	0.009	0.000	0.000	0.000
85	A	983	TYR	0	0.068	0.049	12.432	0.020	0.020	0.000	0.000	0.000
86	A	984	VAL	0	-0.003	-0.035	15.298	0.039	0.039	0.000	0.000	0.000
87	A	985	PRO	0	-0.068	-0.035	18.642	-0.001	-0.001	0.000	0.000	0.000
88	A	986	GLY	0	0.130	0.086	22.207	-0.002	-0.002	0.000	0.000	0.000
89	A	987	LEU	0	0.001	-0.047	24.072	0.013	0.013	0.000	0.000	0.000
90	A	988	ASP	-1	-0.894	-0.914	26.278	-0.073	-0.073	0.000	0.000	0.000
91	A	989	VAL	0	0.068	0.025	26.058	0.010	0.010	0.000	0.000	0.000
92	A	990	VAL	0	-0.060	-0.011	27.782	0.007	0.007	0.000	0.000	0.000
93	A	991	ASN	0	-0.026	-0.015	30.204	0.009	0.009	0.000	0.000	0.000
94	A	992	GLU	-1	-0.890	-0.937	29.440	-0.043	-0.043	0.000	0.000	0.000
95	A	993	LYS	1	0.871	0.927	30.131	0.033	0.033	0.000	0.000	0.000
96	A	994	MET	0	0.009	0.004	33.771	0.006	0.006	0.000	0.000	0.000
97	A	995	ASN	0	0.013	0.011	36.173	0.002	0.002	0.000	0.000	0.000
98	A	996	GLU	-1	-0.929	-0.959	35.124	-0.018	-0.018	0.000	0.000	0.000
99	A	997	GLY	0	0.047	0.028	38.434	0.003	0.003	0.000	0.000	0.000
100	A	998	TYR	0	0.004	-0.008	39.899	0.002	0.002	0.000	0.000	0.000
101	A	999	LYS	1	0.901	0.957	40.040	0.019	0.019	0.000	0.000	0.000
102	A	1000	ASN	0	-0.029	-0.056	40.756	0.004	0.004	0.000	0.000	0.000
103	A	1001	PHE	0	0.000	0.012	44.171	0.001	0.001	0.000	0.000	0.000
104	A	1002	LYS	1	0.871	0.940	46.145	0.026	0.026	0.000	0.000	0.000
105	A	1003	LEU	0	-0.069	-0.029	45.075	0.001	0.001	0.000	0.000	0.000
106	A	1004	ASN	0	-0.018	-0.011	48.645	0.001	0.001	0.000	0.000	0.000
107	A	1005	LYS	1	0.955	0.995	45.738	0.010	0.010	0.000	0.000	0.000
108	A	1006	PRO	0	0.044	0.018	45.003	-0.001	-0.001	0.000	0.000	0.000
109	A	1007	ASP	-1	-0.850	-0.935	43.491	-0.012	-0.012	0.000	0.000	0.000
110	A	1008	ILE	0	0.007	-0.003	40.198	-0.001	-0.001	0.000	0.000	0.000
111	A	1009	ALA	0	-0.010	-0.008	39.954	-0.002	-0.002	0.000	0.000	0.000
112	A	1010	ILE	0	0.006	-0.004	39.448	-0.003	-0.003	0.000	0.000	0.000
113	A	1011	GLU	-1	-0.911	-0.955	35.738	-0.016	-0.016	0.000	0.000	0.000
114	A	1012	CYS	0	-0.076	-0.018	35.451	-0.001	-0.001	0.000	0.000	0.000
115	A	1013	PHE	0	0.044	0.012	34.715	-0.003	-0.003	0.000	0.000	0.000
116	A	1014	ARG	1	0.902	0.966	34.101	0.019	0.019	0.000	0.000	0.000
117	A	1015	GLU	-1	-0.847	-0.911	29.779	-0.028	-0.028	0.000	0.000	0.000
118	A	1016	ALA	0	-0.032	-0.022	30.097	-0.005	-0.005	0.000	0.000	0.000
119	A	1017	ILE	0	0.025	0.006	30.490	-0.007	-0.007	0.000	0.000	0.000
120	A	1018	TYR	0	-0.040	-0.033	27.762	-0.006	-0.006	0.000	0.000	0.000
121	A	1019	ARG	1	0.899	0.936	25.089	0.044	0.044	0.000	0.000	0.000
122	A	1020	ILE	0	-0.012	0.006	25.806	-0.011	-0.011	0.000	0.000	0.000
123	A	1021	THR	0	0.001	-0.007	24.949	-0.011	-0.011	0.000	0.000	0.000
124	A	1022	LEU	0	-0.091	-0.042	21.110	-0.008	-0.008	0.000	0.000	0.000
125	A	1023	LEU	0	-0.009	0.016	21.766	-0.006	-0.006	0.000	0.000	0.000
126	A	1024	MET	0	-0.044	-0.035	15.549	-0.004	-0.004	0.000	0.000	0.000
127	A	1025	VAL	0	-0.029	-0.026	21.433	0.005	0.005	0.000	0.000	0.000
128	A	1026	ASP	-1	-0.788	-0.861	20.137	-0.248	-0.248	0.000	0.000	0.000
129	A	1027	ASP	-1	-0.867	-0.928	22.338	-0.154	-0.154	0.000	0.000	0.000
130	A	1028	ALA	0	-0.082	-0.078	26.003	0.005	0.005	0.000	0.000	0.000
131	A	1029	GLU	-1	-0.933	-0.968	28.163	-0.095	-0.095	0.000	0.000	0.000
132	A	1030	ASP	-1	-0.857	-0.928	26.939	-0.118	-0.118	0.000	0.000	0.000
133	A	1031	GLU	-1	-0.937	-0.964	27.585	-0.132	-0.132	0.000	0.000	0.000
134	A	1032	LYS	1	0.954	0.976	29.015	0.097	0.097	0.000	0.000	0.000
135	A	1033	LEU	0	-0.010	-0.007	31.636	0.008	0.008	0.000	0.000	0.000
136	A	1034	ALA	0	0.034	0.013	29.025	0.007	0.007	0.000	0.000	0.000
137	A	1035	HIS	0	0.035	0.016	30.650	0.010	0.010	0.000	0.000	0.000
138	A	1036	LYS	1	0.944	0.985	33.777	0.072	0.072	0.000	0.000	0.000
139	A	1037	ILE	0	-0.032	-0.009	32.010	0.006	0.006	0.000	0.000	0.000
140	A	1038	LEU	0	0.021	0.000	31.408	0.006	0.006	0.000	0.000	0.000
141	A	1039	GLU	-1	-0.967	-0.992	34.721	-0.056	-0.056	0.000	0.000	0.000
142	A	1040	THR	0	-0.023	-0.035	38.168	0.005	0.005	0.000	0.000	0.000
143	A	1041	ALA	0	0.048	0.024	36.287	0.004	0.004	0.000	0.000	0.000
144	A	1042	ARG	1	0.920	0.981	38.104	0.054	0.054	0.000	0.000	0.000
145	A	1043	GLU	-1	-0.832	-0.925	39.458	-0.036	-0.036	0.000	0.000	0.000
146	A	1044	TYR	0	-0.014	-0.021	41.262	0.003	0.003	0.000	0.000	0.000
147	A	1045	ILE	0	-0.072	-0.017	37.077	0.003	0.003	0.000	0.000	0.000
148	A	1046	LEU	0	-0.001	0.027	41.668	0.003	0.003	0.000	0.000	0.000
149	A	1047	GLY	0	0.024	-0.010	44.261	0.002	0.002	0.000	0.000	0.000
150	A	1048	LEU	0	-0.066	-0.034	43.221	0.002	0.002	0.000	0.000	0.000
151	A	1049	SER	0	-0.028	-0.037	43.538	0.002	0.002	0.000	0.000	0.000
152	A	1050	ILE	0	-0.009	0.015	45.975	0.002	0.002	0.000	0.000	0.000
153	A	1051	GLU	-1	-0.821	-0.895	49.482	-0.014	-0.014	0.000	0.000	0.000
154	A	1052	LEU	0	-0.036	-0.042	45.578	0.001	0.001	0.000	0.000	0.000
155	A	1053	GLU	-1	-0.903	-0.946	49.650	-0.014	-0.014	0.000	0.000	0.000
156	A	1054	ARG	1	0.765	0.859	51.147	0.015	0.015	0.000	0.000	0.000
157	A	1055	ARG	1	0.799	0.902	51.807	0.014	0.014	0.000	0.000	0.000
158	A	1056	SER	0	-0.006	0.023	51.972	0.001	0.001	0.000	0.000	0.000
159	A	1057	LEU	0	-0.039	-0.019	54.071	0.000	0.000	0.000	0.000	0.000
160	A	1058	LYS	1	0.948	0.976	57.351	0.007	0.007	0.000	0.000	0.000
161	A	1059	GLU	-1	-0.871	-0.938	60.556	-0.007	-0.007	0.000	0.000	0.000
162	A	1060	GLY	0	0.017	0.014	64.003	0.000	0.000	0.000	0.000	0.000
163	A	1061	ASN	0	-0.066	-0.034	60.381	-0.001	-0.001	0.000	0.000	0.000
164	A	1062	THR	0	0.021	-0.018	61.860	-0.001	-0.001	0.000	0.000	0.000
165	A	1063	VAL	0	0.048	0.030	62.859	-0.001	-0.001	0.000	0.000	0.000
166	A	1064	ARG	1	0.886	0.943	52.869	0.017	0.017	0.000	0.000	0.000
167	A	1065	MET	0	-0.018	-0.002	58.245	-0.001	-0.001	0.000	0.000	0.000
168	A	1066	LEU	0	-0.016	-0.018	58.670	-0.001	-0.001	0.000	0.000	0.000
169	A	1067	GLU	-1	-0.858	-0.940	57.358	-0.018	-0.018	0.000	0.000	0.000
170	A	1068	LEU	0	0.002	0.011	52.818	-0.001	-0.001	0.000	0.000	0.000
171	A	1069	ALA	0	-0.026	-0.011	54.725	-0.001	-0.001	0.000	0.000	0.000
172	A	1070	ALA	0	0.005	-0.005	56.335	-0.001	-0.001	0.000	0.000	0.000
173	A	1071	TYR	0	0.011	0.013	52.617	-0.001	-0.001	0.000	0.000	0.000
174	A	1072	PHE	0	0.013	0.026	49.025	-0.001	-0.001	0.000	0.000	0.000
175	A	1073	THR	0	-0.037	-0.020	51.325	-0.001	-0.001	0.000	0.000	0.000
176	A	1074	LYS	1	0.837	0.915	51.033	0.031	0.031	0.000	0.000	0.000
177	A	1075	ALA	0	-0.021	0.012	47.181	-0.002	-0.002	0.000	0.000	0.000
178	A	1076	LYS	1	0.956	0.988	45.025	0.042	0.042	0.000	0.000	0.000
179	A	1077	LEU	0	-0.025	0.001	45.367	-0.002	-0.002	0.000	0.000	0.000
180	A	1078	SER	0	0.005	0.023	45.104	0.000	0.000	0.000	0.000	0.000
181	A	1079	PRO	0	0.123	0.038	46.858	0.002	0.002	0.000	0.000	0.000
182	A	1080	ILE	0	0.034	-0.005	48.032	0.002	0.002	0.000	0.000	0.000
183	A	1081	HIS	0	-0.052	-0.037	45.027	0.003	0.003	0.000	0.000	0.000
184	A	1082	ARG	1	0.938	0.989	49.411	0.028	0.028	0.000	0.000	0.000
185	A	1083	THR	0	-0.006	0.004	51.565	0.002	0.002	0.000	0.000	0.000
186	A	1084	ASN	0	-0.037	-0.026	52.059	0.000	0.000	0.000	0.000	0.000
187	A	1085	ALA	0	0.053	0.039	52.003	0.001	0.001	0.000	0.000	0.000
188	A	1086	LEU	0	0.047	0.015	53.983	0.001	0.001	0.000	0.000	0.000
189	A	1087	GLN	0	-0.033	-0.034	57.093	0.001	0.001	0.000	0.000	0.000
190	A	1088	VAL	0	-0.019	0.004	54.895	0.001	0.001	0.000	0.000	0.000
191	A	1089	ALA	0	0.024	0.021	57.774	0.001	0.001	0.000	0.000	0.000
192	A	1090	MET	0	-0.064	-0.030	59.433	0.001	0.001	0.000	0.000	0.000
193	A	1091	SER	0	-0.031	-0.016	61.699	0.001	0.001	0.000	0.000	0.000
194	A	1092	GLN	0	0.037	-0.002	60.370	0.001	0.001	0.000	0.000	0.000
195	A	1093	HIS	0	0.021	0.031	61.185	0.001	0.001	0.000	0.000	0.000
196	A	1094	PHE	0	-0.014	-0.014	65.274	0.000	0.000	0.000	0.000	0.000
197	A	1095	LYS	1	0.838	0.929	64.528	0.011	0.011	0.000	0.000	0.000
198	A	1096	HIS	0	0.027	-0.005	65.388	0.001	0.001	0.000	0.000	0.000
199	A	1097	LYS	1	0.944	0.991	68.787	0.011	0.011	0.000	0.000	0.000
200	A	1098	ASN	0	0.077	0.038	66.903	0.000	0.000	0.000	0.000	0.000
201	A	1099	PHE	0	0.036	0.015	67.627	-0.001	-0.001	0.000	0.000	0.000
202	A	1100	LEU	0	0.033	0.072	68.794	0.000	0.000	0.000	0.000	0.000
203	A	1101	GLN	0	0.003	0.007	63.571	-0.001	-0.001	0.000	0.000	0.000
204	A	1102	ALA	0	-0.022	0.003	64.468	-0.001	-0.001	0.000	0.000	0.000
205	A	1103	SER	0	-0.033	-0.018	65.575	-0.001	-0.001	0.000	0.000	0.000
206	A	1104	TYR	0	0.015	0.015	59.053	0.000	0.000	0.000	0.000	0.000
207	A	1105	PHE	0	0.032	0.014	59.170	-0.001	-0.001	0.000	0.000	0.000
208	A	1106	ALA	0	0.074	0.027	61.591	-0.001	-0.001	0.000	0.000	0.000
209	A	1107	GLY	0	-0.048	-0.032	63.311	0.000	0.000	0.000	0.000	0.000
210	A	1108	GLU	-1	-0.920	-0.984	57.986	-0.025	-0.025	0.000	0.000	0.000
211	A	1109	PHE	0	-0.036	-0.026	58.165	-0.001	-0.001	0.000	0.000	0.000
212	A	1110	LEU	0	-0.024	-0.036	59.260	0.000	0.000	0.000	0.000	0.000
213	A	1111	LYS	1	0.839	0.965	58.759	0.024	0.024	0.000	0.000	0.000
214	A	1112	ILE	0	-0.026	-0.008	54.074	-0.001	-0.001	0.000	0.000	0.000
215	A	1113	ILE	0	-0.054	-0.018	55.309	0.000	0.000	0.000	0.000	0.000
216	A	1114	SER	0	0.022	0.013	58.484	0.001	0.001	0.000	0.000	0.000
217	A	1115	SER	0	-0.004	-0.019	60.942	0.001	0.001	0.000	0.000	0.000
218	A	1116	GLY	0	0.084	0.038	60.870	0.000	0.000	0.000	0.000	0.000
219	A	1117	PRO	0	0.048	0.036	60.632	0.000	0.000	0.000	0.000	0.000
220	A	1118	ARG	1	0.951	0.969	54.553	0.019	0.019	0.000	0.000	0.000
221	A	1119	ALA	0	0.003	-0.001	61.202	0.000	0.000	0.000	0.000	0.000
222	A	1120	GLU	-1	-0.903	-0.957	62.596	-0.013	-0.013	0.000	0.000	0.000
223	A	1121	GLN	0	-0.039	-0.010	64.168	0.001	0.001	0.000	0.000	0.000
224	A	1122	ALA	0	0.031	-0.001	62.979	0.000	0.000	0.000	0.000	0.000
225	A	1123	ARG	1	0.907	0.964	65.113	0.017	0.017	0.000	0.000	0.000
226	A	1124	LYS	1	0.981	0.994	67.869	0.011	0.011	0.000	0.000	0.000
227	A	1125	ILE	0	-0.061	-0.031	66.586	0.000	0.000	0.000	0.000	0.000
228	A	1126	LYS	1	0.980	0.990	67.519	0.018	0.018	0.000	0.000	0.000
229	A	1127	ASN	0	-0.015	0.000	69.477	0.000	0.000	0.000	0.000	0.000
230	A	1128	LYS	1	0.933	0.962	73.143	0.011	0.011	0.000	0.000	0.000
231	A	1129	ALA	0	0.036	0.002	70.427	0.000	0.000	0.000	0.000	0.000
232	A	1130	ASP	-1	-0.898	-0.938	71.335	-0.016	-0.016	0.000	0.000	0.000
233	A	1131	SER	0	-0.072	-0.031	73.714	0.000	0.000	0.000	0.000	0.000
234	A	1132	MET	0	-0.013	-0.025	74.831	0.001	0.001	0.000	0.000	0.000
235	A	1133	ALA	0	0.033	0.003	73.411	0.000	0.000	0.000	0.000	0.000
236	A	1134	SER	0	-0.100	-0.054	72.010	0.000	0.000	0.000	0.000	0.000
237	A	1135	ASP	-1	-0.795	-0.906	70.653	-0.015	-0.015	0.000	0.000	0.000
238	A	1136	ALA	0	-0.087	-0.037	70.647	0.000	0.000	0.000	0.000	0.000
239	A	1137	ILE	0	-0.061	-0.044	66.580	0.000	0.000	0.000	0.000	0.000
240	A	1138	PRO	0	0.034	0.035	66.846	-0.001	-0.001	0.000	0.000	0.000
241	A	1139	ILE	0	-0.020	-0.019	60.619	0.000	0.000	0.000	0.000	0.000
242	A	1140	ASP	-1	-0.861	-0.928	59.060	-0.021	-0.021	0.000	0.000	0.000
243	A	1141	PHE	0	-0.028	-0.028	56.809	-0.001	-0.001	0.000	0.000	0.000
244	A	1142	ASP	-1	-0.805	-0.920	59.666	-0.022	-0.022	0.000	0.000	0.000
245	A	1143	PRO	0	-0.072	-0.027	59.153	-0.001	-0.001	0.000	0.000	0.000
246	A	1144	TYR	0	-0.070	-0.037	58.914	-0.001	-0.001	0.000	0.000	0.000
247	A	1145	ALA	0	0.060	0.065	58.632	-0.001	-0.001	0.000	0.000	0.000
248	A	1146	LYS	1	0.893	0.939	53.679	0.033	0.033	0.000	0.000	0.000
249	A	1147	PHE	0	0.063	0.023	52.630	0.000	0.000	0.000	0.000	0.000
250	A	1148	ASP	-1	-0.905	-0.953	47.591	-0.039	-0.039	0.000	0.000	0.000
251	A	1149	ILE	0	0.011	-0.006	48.632	0.001	0.001	0.000	0.000	0.000
252	A	1150	CYM	-1	-0.869	-0.785	47.331	-0.029	-0.029	0.000	0.000	0.000
253	A	1151	ALA	0	0.010	-0.012	43.423	0.002	0.002	0.000	0.000	0.000
254	A	1152	ALA	0	-0.016	-0.029	44.593	0.001	0.001	0.000	0.000	0.000
255	A	1153	THR	0	-0.020	-0.058	46.346	0.002	0.002	0.000	0.000	0.000
256	A	1154	TYR	0	-0.017	0.010	45.678	0.002	0.002	0.000	0.000	0.000
257	A	1155	LYS	1	0.995	0.990	51.091	0.020	0.020	0.000	0.000	0.000
258	A	1156	PRO	0	-0.010	-0.006	51.802	-0.001	-0.001	0.000	0.000	0.000
259	A	1157	ILE	0	-0.023	-0.001	47.815	0.001	0.001	0.000	0.000	0.000
260	A	1158	TYR	0	0.009	-0.017	51.826	-0.002	-0.002	0.000	0.000	0.000
261	A	1159	GLU	-1	-0.947	-0.985	51.954	-0.036	-0.036	0.000	0.000	0.000
262	A	1160	ASP	-1	-0.898	-0.939	52.957	-0.028	-0.028	0.000	0.000	0.000
263	A	1161	THR	0	-0.117	-0.053	51.456	0.001	0.001	0.000	0.000	0.000
264	A	1162	PRO	0	-0.008	0.028	50.235	-0.002	-0.002	0.000	0.000	0.000
265	A	1163	SER	0	0.031	-0.021	46.580	0.000	0.000	0.000	0.000	0.000
266	A	1164	VAL	0	-0.009	-0.012	42.279	-0.002	-0.002	0.000	0.000	0.000
267	A	1165	SER	0	0.012	0.002	39.797	0.001	0.001	0.000	0.000	0.000
268	A	1166	ASP	-1	-0.766	-0.881	35.247	-0.050	-0.050	0.000	0.000	0.000
269	A	1167	PRO	0	-0.039	-0.013	32.511	-0.002	-0.002	0.000	0.000	0.000
270	A	1168	LEU	0	-0.017	0.007	29.472	-0.006	-0.006	0.000	0.000	0.000
271	A	1169	THR	0	0.013	-0.002	32.847	-0.002	-0.002	0.000	0.000	0.000
272	A	1170	GLY	0	-0.002	0.006	35.918	-0.001	-0.001	0.000	0.000	0.000
273	A	1171	SER	0	-0.036	-0.035	38.618	0.001	0.001	0.000	0.000	0.000
274	A	1172	LYS	1	0.888	0.960	41.121	0.041	0.041	0.000	0.000	0.000
275	A	1173	TYR	0	0.095	-0.016	40.075	0.002	0.002	0.000	0.000	0.000
276	A	1174	VAL	0	0.072	0.009	45.753	-0.001	-0.001	0.000	0.000	0.000
277	A	1175	ILE	0	-0.009	-0.010	46.862	0.000	0.000	0.000	0.000	0.000
278	A	1176	THR	0	-0.025	-0.016	47.043	0.000	0.000	0.000	0.000	0.000
279	A	1177	GLU	-1	-0.929	-0.975	44.181	-0.022	-0.022	0.000	0.000	0.000
280	A	1178	LYS	1	0.973	1.027	40.491	0.040	0.040	0.000	0.000	0.000
281	A	1179	ASP	-1	-0.941	-0.994	38.850	-0.035	-0.035	0.000	0.000	0.000
282	A	1180	LYS	1	0.870	0.944	39.393	0.024	0.024	0.000	0.000	0.000
283	A	1181	ILE	0	0.023	0.006	35.507	-0.003	-0.003	0.000	0.000	0.000
284	A	1182	ASP	-1	-0.745	-0.870	35.728	-0.036	-0.036	0.000	0.000	0.000
285	A	1183	ARG	1	0.878	0.935	38.036	0.023	0.023	0.000	0.000	0.000
286	A	1184	ILE	0	-0.025	0.007	36.735	0.002	0.002	0.000	0.000	0.000
287	A	1185	ALA	0	0.023	0.004	33.261	0.003	0.003	0.000	0.000	0.000
288	A	1186	MET	0	-0.034	-0.007	34.445	0.000	0.000	0.000	0.000	0.000
289	A	1187	ILE	0	0.013	0.002	29.151	0.003	0.003	0.000	0.000	0.000
290	A	1188	SER	0	0.009	-0.005	31.538	0.002	0.002	0.000	0.000	0.000
291	A	1189	LYS	1	0.875	0.963	32.864	0.045	0.045	0.000	0.000	0.000
292	A	1190	ILE	0	0.038	0.009	35.344	-0.004	-0.004	0.000	0.000	0.000
293	A	1191	GLY	0	0.008	-0.012	38.432	0.002	0.002	0.000	0.000	0.000
294	A	1192	ALA	0	-0.034	-0.024	34.186	-0.002	-0.002	0.000	0.000	0.000
295	A	1193	PRO	0	-0.039	0.004	33.812	0.000	0.000	0.000	0.000	0.000
296	A	1194	ALA	0	0.009	0.005	30.890	-0.002	-0.002	0.000	0.000	0.000
297	A	1195	SER	0	-0.075	-0.058	27.020	0.002	0.002	0.000	0.000	0.000
298	A	1196	GLY	0	0.030	0.018	29.724	-0.002	-0.002	0.000	0.000	0.000
299	A	1197	LEU	0	0.014	0.003	26.374	-0.008	-0.008	0.000	0.000	0.000
300	A	1198	ARG	1	0.915	0.969	21.431	0.179	0.179	0.000	0.000	0.000
301	A	1199	ILE	0	0.029	0.008	23.249	0.001	0.001	0.000	0.000	0.000
302	A	1200	ARG	1	0.963	1.020	22.939	0.160	0.160	0.000	0.000	0.000
303	A	1201	VAL	0	-0.009	-0.004	17.430	-0.013	-0.013	0.000	0.000	0.000

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