FMO DATABASE

FMODB ID: 431NN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4160196.616287
FMO2-HF: Nuclear repulsion	4041235.610391
FMO2-HF: Total energy	-118961.005896
FMO2-MP2: Total energy	-119308.111908

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.
1.219	3.981	0.14	-0.862	-2.038	-0.001

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 : 0.025 / q_NPA : -0.002

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	901	THR	0	0.056	0.012	3.730	-1.699	-0.152	0.005	-0.602	-0.950	0.000
4	A	902	ALA	0	-0.020	0.000	3.985	0.109	0.464	0.001	-0.082	-0.274	0.000
5	A	903	ILE	0	0.038	0.027	2.782	0.057	0.854	0.135	-0.174	-0.757	-0.001
6	A	904	TRP	0	0.003	0.008	6.474	0.755	0.755	0.000	0.000	0.000	0.000
7	A	905	ILE	0	0.008	0.002	8.722	0.195	0.195	0.000	0.000	0.000	0.000
8	A	906	LYS	1	0.746	0.853	8.850	1.059	1.059	0.000	0.000	0.000	0.000
9	A	907	ASN	0	-0.003	-0.008	9.094	0.285	0.285	0.000	0.000	0.000	0.000
10	A	908	SER	0	0.003	0.011	12.184	0.137	0.137	0.000	0.000	0.000	0.000
11	A	909	LYS	1	0.900	0.956	13.293	0.508	0.508	0.000	0.000	0.000	0.000
12	A	910	LEU	0	0.017	0.019	16.262	0.052	0.052	0.000	0.000	0.000	0.000
13	A	911	PRO	0	0.062	0.009	17.147	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	912	ALA	0	0.054	0.054	17.467	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	913	VAL	0	0.084	0.029	12.710	0.015	0.015	0.000	0.000	0.000	0.000
16	A	914	LEU	0	-0.071	-0.012	13.034	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	915	VAL	0	-0.006	-0.008	13.357	0.023	0.023	0.000	0.000	0.000	0.000
18	A	916	ALA	0	0.015	0.005	13.538	0.049	0.049	0.000	0.000	0.000	0.000
19	A	917	ALA	0	-0.022	-0.009	9.017	0.074	0.074	0.000	0.000	0.000	0.000
20	A	918	GLY	0	0.019	0.006	9.297	0.071	0.071	0.000	0.000	0.000	0.000
21	A	919	ALA	0	-0.059	-0.017	11.794	0.021	0.021	0.000	0.000	0.000	0.000
22	A	920	PHE	0	0.046	-0.001	13.379	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	921	ASP	-1	-0.861	-0.906	16.815	-0.125	-0.125	0.000	0.000	0.000	0.000
24	A	922	ALA	0	0.015	-0.014	15.416	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	923	ALA	0	0.024	0.014	17.207	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	924	VAL	0	0.004	-0.003	18.740	0.006	0.006	0.000	0.000	0.000	0.000
27	A	925	GLN	0	-0.027	-0.028	20.390	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	926	ALA	0	-0.027	-0.009	20.333	0.008	0.008	0.000	0.000	0.000	0.000
29	A	927	LEU	0	0.051	0.012	22.344	0.005	0.005	0.000	0.000	0.000	0.000
30	A	928	SER	0	-0.039	0.002	24.809	0.010	0.010	0.000	0.000	0.000	0.000
31	A	929	LYS	1	0.920	0.959	22.663	0.165	0.165	0.000	0.000	0.000	0.000
32	A	930	GLN	0	0.017	0.034	22.844	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	931	VAL	0	0.004	0.012	27.445	0.002	0.002	0.000	0.000	0.000	0.000
34	A	932	GLY	0	0.047	0.027	29.381	0.008	0.008	0.000	0.000	0.000	0.000
35	A	933	VAL	0	-0.027	-0.022	26.740	0.009	0.009	0.000	0.000	0.000	0.000
36	A	934	VAL	0	-0.046	-0.042	28.902	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	935	LYS	1	0.902	0.980	30.071	0.036	0.036	0.000	0.000	0.000	0.000
38	A	936	LEU	0	0.048	-0.003	24.324	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	937	GLU	-1	-0.895	-0.949	26.865	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	938	PRO	0	-0.047	-0.008	28.530	0.004	0.004	0.000	0.000	0.000	0.000
41	A	939	LEU	0	0.045	-0.001	24.684	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	940	LYS	1	0.989	1.002	23.897	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	941	LYS	1	0.889	0.934	23.021	0.032	0.032	0.000	0.000	0.000	0.000
44	A	942	TYR	0	0.041	0.016	23.441	0.004	0.004	0.000	0.000	0.000	0.000
45	A	943	PHE	0	0.030	0.018	18.993	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	944	THR	0	-0.030	-0.016	18.594	0.003	0.003	0.000	0.000	0.000	0.000
47	A	945	ASN	0	0.000	-0.012	19.036	0.018	0.018	0.000	0.000	0.000	0.000
48	A	946	ILE	0	-0.026	0.006	16.582	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	947	TYR	0	-0.037	-0.028	11.434	0.018	0.018	0.000	0.000	0.000	0.000
50	A	948	GLU	-1	-0.921	-0.988	14.757	0.111	0.111	0.000	0.000	0.000	0.000
51	A	949	GLY	0	-0.017	0.012	16.650	0.010	0.010	0.000	0.000	0.000	0.000
52	A	950	CYS	0	-0.055	-0.009	12.807	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	951	ARG	1	0.858	0.937	8.694	-0.335	-0.335	0.000	0.000	0.000	0.000
54	A	952	THR	0	0.007	0.009	12.507	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	953	TYR	0	-0.005	-0.020	12.906	0.075	0.075	0.000	0.000	0.000	0.000
56	A	954	ILE	0	-0.005	0.016	12.880	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	955	PRO	0	0.021	-0.001	15.487	0.044	0.044	0.000	0.000	0.000	0.000
58	A	956	SER	0	0.004	-0.022	15.813	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	957	THR	0	0.003	-0.009	17.556	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	958	PRO	0	-0.037	0.017	19.937	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	959	CYS	0	0.047	-0.017	21.803	0.006	0.006	0.000	0.000	0.000	0.000
62	A	960	GLU	-1	-0.982	-0.956	22.171	0.185	0.185	0.000	0.000	0.000	0.000
63	A	961	LEU	0	-0.005	-0.005	17.350	0.011	0.011	0.000	0.000	0.000	0.000
64	A	962	PRO	0	-0.039	-0.017	16.673	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	963	ALA	0	0.011	0.016	16.439	0.028	0.028	0.000	0.000	0.000	0.000
66	A	964	GLN	0	0.003	-0.003	10.887	0.022	0.022	0.000	0.000	0.000	0.000
67	A	965	LEU	0	-0.025	-0.008	8.388	-0.076	-0.076	0.000	0.000	0.000	0.000
68	A	966	GLY	0	0.039	0.026	8.393	0.053	0.053	0.000	0.000	0.000	0.000
69	A	967	TYR	0	-0.041	-0.035	5.623	-0.184	-0.184	0.000	0.000	0.000	0.000
70	A	968	VAL	0	-0.005	-0.003	8.982	-0.112	-0.112	0.000	0.000	0.000	0.000
71	A	969	ARG	1	0.874	0.916	4.379	1.755	1.818	-0.001	-0.004	-0.057	0.000
72	A	970	ALA	0	-0.008	-0.019	10.942	0.076	0.076	0.000	0.000	0.000	0.000
73	A	971	TYR	0	-0.082	-0.070	12.604	0.031	0.031	0.000	0.000	0.000	0.000
74	A	972	ASP	-1	-0.938	-0.960	12.198	-0.342	-0.342	0.000	0.000	0.000	0.000
75	A	973	ASP	-1	-0.948	-0.987	11.875	-0.332	-0.332	0.000	0.000	0.000	0.000
76	A	974	THR	0	-0.053	-0.005	12.690	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	975	VAL	0	0.030	0.002	13.149	0.022	0.022	0.000	0.000	0.000	0.000
78	A	976	SER	0	0.026	0.017	13.015	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	977	GLU	-1	-0.993	-0.967	9.682	-0.334	-0.334	0.000	0.000	0.000	0.000
80	A	978	ASP	-1	-0.945	-0.961	9.499	-0.705	-0.705	0.000	0.000	0.000	0.000
81	A	979	GLN	0	0.037	-0.018	10.670	-0.143	-0.143	0.000	0.000	0.000	0.000
82	A	980	ILE	0	-0.004	0.024	6.485	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	981	LEU	0	-0.029	-0.038	9.957	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	982	PRO	0	0.004	0.015	11.254	0.018	0.018	0.000	0.000	0.000	0.000
85	A	983	TYR	0	0.065	0.047	12.116	0.029	0.029	0.000	0.000	0.000	0.000
86	A	984	VAL	0	-0.022	-0.038	15.015	0.031	0.031	0.000	0.000	0.000	0.000
87	A	985	PRO	0	-0.047	-0.022	18.348	0.002	0.002	0.000	0.000	0.000	0.000
88	A	986	GLY	0	0.117	0.070	21.929	0.000	0.000	0.000	0.000	0.000	0.000
89	A	987	LEU	0	-0.011	-0.039	23.764	0.014	0.014	0.000	0.000	0.000	0.000
90	A	988	ASP	-1	-0.892	-0.917	26.042	-0.084	-0.084	0.000	0.000	0.000	0.000
91	A	989	VAL	0	0.042	0.014	25.673	0.010	0.010	0.000	0.000	0.000	0.000
92	A	990	VAL	0	-0.031	-0.010	27.420	0.009	0.009	0.000	0.000	0.000	0.000
93	A	991	ASN	0	-0.021	-0.005	29.907	0.011	0.011	0.000	0.000	0.000	0.000
94	A	992	GLU	-1	-0.839	-0.915	29.336	-0.052	-0.052	0.000	0.000	0.000	0.000
95	A	993	LYS	1	0.849	0.909	30.319	0.048	0.048	0.000	0.000	0.000	0.000
96	A	994	MET	0	-0.003	0.001	33.503	0.006	0.006	0.000	0.000	0.000	0.000
97	A	995	ASN	0	-0.038	-0.019	35.410	0.007	0.007	0.000	0.000	0.000	0.000
98	A	996	GLU	-1	-0.817	-0.885	35.000	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	997	GLY	0	0.039	0.032	38.173	0.004	0.004	0.000	0.000	0.000	0.000
100	A	998	TYR	0	0.015	-0.006	39.933	0.003	0.003	0.000	0.000	0.000	0.000
101	A	999	LYS	1	0.829	0.903	38.601	0.029	0.029	0.000	0.000	0.000	0.000
102	A	1000	ASN	0	-0.015	-0.042	40.690	0.005	0.005	0.000	0.000	0.000	0.000
103	A	1001	PHE	0	-0.008	0.007	43.934	0.002	0.002	0.000	0.000	0.000	0.000
104	A	1002	LYS	1	0.848	0.926	45.872	0.033	0.033	0.000	0.000	0.000	0.000
105	A	1003	LEU	0	-0.065	-0.030	44.944	0.002	0.002	0.000	0.000	0.000	0.000
106	A	1004	ASN	0	-0.020	-0.008	48.502	0.001	0.001	0.000	0.000	0.000	0.000
107	A	1005	LYS	1	0.969	1.000	45.672	0.017	0.017	0.000	0.000	0.000	0.000
108	A	1006	PRO	0	0.035	0.007	44.983	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	1007	ASP	-1	-0.844	-0.926	43.581	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	1008	ILE	0	0.002	-0.006	40.136	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	1009	ALA	0	0.000	0.005	39.936	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1010	ILE	0	0.006	-0.002	39.379	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	1011	GLU	-1	-0.854	-0.927	35.646	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	1012	CYS	0	-0.108	-0.040	35.446	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	1013	PHE	0	0.059	0.013	34.731	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	1014	ARG	1	0.890	0.961	34.043	0.032	0.032	0.000	0.000	0.000	0.000
117	A	1015	GLU	-1	-0.784	-0.847	29.783	-0.049	-0.049	0.000	0.000	0.000	0.000
118	A	1016	ALA	0	-0.045	-0.023	30.127	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	1017	ILE	0	0.047	0.015	30.559	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	1018	TYR	0	-0.041	-0.028	27.867	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	1019	ARG	1	0.857	0.900	25.572	0.060	0.060	0.000	0.000	0.000	0.000
122	A	1020	ILE	0	-0.022	0.012	25.889	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	1021	THR	0	-0.016	-0.027	25.551	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	1022	LEU	0	-0.086	-0.036	21.514	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	1023	LEU	0	-0.002	0.019	21.863	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	1024	MET	0	-0.036	-0.028	15.068	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	1025	VAL	0	-0.031	-0.025	21.091	0.007	0.007	0.000	0.000	0.000	0.000
128	A	1026	ASP	-1	-0.799	-0.861	19.541	-0.280	-0.280	0.000	0.000	0.000	0.000
129	A	1027	ASP	-1	-0.860	-0.950	21.983	-0.154	-0.154	0.000	0.000	0.000	0.000
130	A	1028	ALA	0	-0.023	-0.023	25.648	0.003	0.003	0.000	0.000	0.000	0.000
131	A	1029	GLU	-1	-0.802	-0.886	27.794	-0.101	-0.101	0.000	0.000	0.000	0.000
132	A	1030	ASP	-1	-0.857	-0.935	26.879	-0.124	-0.124	0.000	0.000	0.000	0.000
133	A	1031	GLU	-1	-0.878	-0.933	26.762	-0.165	-0.165	0.000	0.000	0.000	0.000
134	A	1032	LYS	1	0.791	0.878	28.648	0.112	0.112	0.000	0.000	0.000	0.000
135	A	1033	LEU	0	-0.015	-0.010	31.297	0.009	0.009	0.000	0.000	0.000	0.000
136	A	1034	ALA	0	0.027	0.011	28.655	0.008	0.008	0.000	0.000	0.000	0.000
137	A	1035	HIS	0	0.030	0.006	30.110	0.009	0.009	0.000	0.000	0.000	0.000
138	A	1036	LYS	1	0.954	0.988	33.505	0.081	0.081	0.000	0.000	0.000	0.000
139	A	1037	ILE	0	-0.016	-0.003	31.912	0.007	0.007	0.000	0.000	0.000	0.000
140	A	1038	LEU	0	0.014	-0.002	31.682	0.006	0.006	0.000	0.000	0.000	0.000
141	A	1039	GLU	-1	-0.844	-0.899	34.832	-0.065	-0.065	0.000	0.000	0.000	0.000
142	A	1040	THR	0	-0.036	-0.044	38.308	0.005	0.005	0.000	0.000	0.000	0.000
143	A	1041	ALA	0	0.039	0.022	36.382	0.005	0.005	0.000	0.000	0.000	0.000
144	A	1042	ARG	1	0.794	0.874	38.151	0.068	0.068	0.000	0.000	0.000	0.000
145	A	1043	GLU	-1	-0.770	-0.868	39.558	-0.047	-0.047	0.000	0.000	0.000	0.000
146	A	1044	TYR	0	-0.014	-0.022	41.318	0.004	0.004	0.000	0.000	0.000	0.000
147	A	1045	ILE	0	-0.040	-0.009	37.109	0.003	0.003	0.000	0.000	0.000	0.000
148	A	1046	LEU	0	0.003	0.026	41.729	0.003	0.003	0.000	0.000	0.000	0.000
149	A	1047	GLY	0	0.016	-0.010	44.342	0.003	0.003	0.000	0.000	0.000	0.000
150	A	1048	LEU	0	-0.068	-0.035	43.375	0.003	0.003	0.000	0.000	0.000	0.000
151	A	1049	SER	0	-0.006	-0.025	43.584	0.002	0.002	0.000	0.000	0.000	0.000
152	A	1050	ILE	0	-0.023	0.013	46.022	0.002	0.002	0.000	0.000	0.000	0.000
153	A	1051	GLU	-1	-0.774	-0.851	49.540	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	1052	LEU	0	-0.047	-0.042	45.763	0.002	0.002	0.000	0.000	0.000	0.000
155	A	1053	GLU	-1	-0.817	-0.911	49.661	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	1054	ARG	1	0.777	0.864	51.175	0.022	0.022	0.000	0.000	0.000	0.000
157	A	1055	ARG	1	0.755	0.858	51.738	0.022	0.022	0.000	0.000	0.000	0.000
158	A	1056	SER	0	-0.019	0.018	52.013	0.001	0.001	0.000	0.000	0.000	0.000
159	A	1057	LEU	0	-0.030	-0.016	54.073	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1058	LYS	1	0.965	0.984	57.366	0.013	0.013	0.000	0.000	0.000	0.000
161	A	1059	GLU	-1	-0.851	-0.928	60.560	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	1060	GLY	0	0.009	0.007	64.012	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1061	ASN	0	-0.086	-0.045	60.389	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	1062	THR	0	0.009	-0.021	61.911	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	1063	VAL	0	0.054	0.034	62.916	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	1064	ARG	1	0.855	0.910	52.712	0.025	0.025	0.000	0.000	0.000	0.000
167	A	1065	MET	0	-0.001	0.004	58.317	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	1066	LEU	0	-0.017	-0.016	58.712	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1067	GLU	-1	-0.803	-0.888	57.350	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	1068	LEU	0	0.019	0.014	52.667	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	1069	ALA	0	-0.021	-0.009	54.802	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	1070	ALA	0	-0.021	-0.011	56.410	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	1071	TYR	0	0.053	0.026	52.682	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	1072	PHE	0	0.001	0.020	49.090	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	1073	THR	0	-0.033	-0.024	51.414	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	1074	LYS	1	0.859	0.920	51.118	0.039	0.039	0.000	0.000	0.000	0.000
177	A	1075	ALA	0	-0.017	0.009	47.280	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	1076	LYS	1	0.845	0.923	45.269	0.050	0.050	0.000	0.000	0.000	0.000
179	A	1077	LEU	0	-0.040	0.002	45.189	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	1078	SER	0	0.024	0.017	44.783	0.001	0.001	0.000	0.000	0.000	0.000
181	A	1079	PRO	0	0.109	0.032	46.535	0.002	0.002	0.000	0.000	0.000	0.000
182	A	1080	ILE	0	0.028	0.001	47.773	0.002	0.002	0.000	0.000	0.000	0.000
183	A	1081	HIS	0	-0.014	-0.013	45.018	0.004	0.004	0.000	0.000	0.000	0.000
184	A	1082	ARG	1	0.881	0.940	49.106	0.035	0.035	0.000	0.000	0.000	0.000
185	A	1083	THR	0	-0.034	-0.009	51.248	0.002	0.002	0.000	0.000	0.000	0.000
186	A	1084	ASN	0	0.007	0.001	51.489	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1085	ALA	0	0.041	0.039	51.995	0.001	0.001	0.000	0.000	0.000	0.000
188	A	1086	LEU	0	0.053	0.020	54.037	0.001	0.001	0.000	0.000	0.000	0.000
189	A	1087	GLN	0	-0.028	-0.035	56.953	0.001	0.001	0.000	0.000	0.000	0.000
190	A	1088	VAL	0	-0.029	-0.010	55.278	0.001	0.001	0.000	0.000	0.000	0.000
191	A	1089	ALA	0	0.034	0.029	57.828	0.001	0.001	0.000	0.000	0.000	0.000
192	A	1090	MET	0	-0.043	-0.037	59.500	0.001	0.001	0.000	0.000	0.000	0.000
193	A	1091	SER	0	-0.058	-0.021	61.422	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1092	GLN	0	0.036	0.001	60.432	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1093	HIS	0	0.042	0.044	60.866	0.001	0.001	0.000	0.000	0.000	0.000
196	A	1094	PHE	0	-0.011	-0.009	65.341	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1095	LYS	1	0.839	0.932	65.089	0.015	0.015	0.000	0.000	0.000	0.000
198	A	1096	HIS	0	0.007	-0.021	64.705	0.001	0.001	0.000	0.000	0.000	0.000
199	A	1097	LYS	1	0.930	0.991	68.841	0.014	0.014	0.000	0.000	0.000	0.000
200	A	1098	ASN	0	0.055	0.020	66.072	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1099	PHE	0	0.046	-0.003	67.714	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	1100	LEU	0	0.032	0.053	69.187	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1101	GLN	0	0.030	0.007	63.662	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1102	ALA	0	-0.033	-0.003	64.567	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1103	SER	0	-0.080	-0.068	65.521	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1104	TYR	0	0.040	0.017	58.717	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1105	PHE	0	0.032	0.013	58.860	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1106	ALA	0	0.017	-0.004	61.272	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	1107	GLY	0	0.042	0.020	62.992	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1108	GLU	-1	-0.828	-0.906	57.126	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	1109	PHE	0	-0.039	-0.034	57.920	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	1110	LEU	0	-0.009	-0.023	58.943	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1111	LYS	1	0.805	0.936	58.541	0.029	0.029	0.000	0.000	0.000	0.000
214	A	1112	ILE	0	-0.028	-0.009	53.863	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	1113	ILE	0	-0.058	-0.021	54.664	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1114	SER	0	0.025	0.018	58.179	0.001	0.001	0.000	0.000	0.000	0.000
217	A	1115	SER	0	0.012	-0.003	60.647	0.001	0.001	0.000	0.000	0.000	0.000
218	A	1116	GLY	0	0.078	0.038	60.592	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1117	PRO	0	0.063	0.034	60.486	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1118	ARG	1	0.894	0.945	54.279	0.024	0.024	0.000	0.000	0.000	0.000
221	A	1119	ALA	0	0.005	-0.004	60.796	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1120	GLU	-1	-0.892	-0.949	62.304	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	1121	GLN	0	-0.050	-0.019	64.071	0.001	0.001	0.000	0.000	0.000	0.000
224	A	1122	ALA	0	0.020	-0.003	62.667	0.000	0.000	0.000	0.000	0.000	0.000
225	A	1123	ARG	1	0.911	0.956	64.446	0.020	0.020	0.000	0.000	0.000	0.000
226	A	1124	LYS	1	0.978	0.993	67.564	0.014	0.014	0.000	0.000	0.000	0.000
227	A	1125	ILE	0	-0.060	-0.033	66.281	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1126	LYS	1	0.872	0.917	66.744	0.021	0.021	0.000	0.000	0.000	0.000
229	A	1127	ASN	0	-0.011	-0.003	69.160	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1128	LYS	1	0.932	0.966	72.828	0.014	0.014	0.000	0.000	0.000	0.000
231	A	1129	ALA	0	0.028	0.027	70.466	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1130	ASP	-1	-0.817	-0.844	71.210	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	1131	SER	0	-0.011	-0.015	73.518	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1132	MET	0	-0.038	-0.037	75.289	0.001	0.001	0.000	0.000	0.000	0.000
235	A	1133	ALA	0	0.031	0.019	73.498	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1134	SER	0	-0.071	-0.031	72.718	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1135	ASP	-1	-0.834	-0.920	70.757	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	1136	ALA	0	-0.087	-0.038	70.920	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1137	ILE	0	-0.027	-0.021	66.275	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1138	PRO	0	0.049	0.042	66.940	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	1139	ILE	0	-0.061	-0.030	60.812	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1140	ASP	-1	-0.789	-0.896	58.880	-0.028	-0.028	0.000	0.000	0.000	0.000
243	A	1141	PHE	0	-0.028	-0.027	56.413	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1142	ASP	-1	-0.782	-0.893	59.773	-0.026	-0.026	0.000	0.000	0.000	0.000
245	A	1143	PRO	0	-0.085	-0.051	59.272	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	1144	TYR	0	-0.078	-0.033	59.064	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	1145	ALA	0	0.044	0.048	58.801	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	1146	LYS	1	0.784	0.884	53.359	0.041	0.041	0.000	0.000	0.000	0.000
249	A	1147	PHE	0	0.021	0.008	52.807	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1148	ASP	-1	-0.854	-0.912	47.717	-0.049	-0.049	0.000	0.000	0.000	0.000
251	A	1149	ILE	0	-0.010	-0.010	48.881	0.002	0.002	0.000	0.000	0.000	0.000
252	A	1150	CYM	-1	-0.798	-0.762	47.469	-0.039	-0.039	0.000	0.000	0.000	0.000
253	A	1151	ALA	0	0.006	-0.009	43.582	0.002	0.002	0.000	0.000	0.000	0.000
254	A	1152	ALA	0	-0.013	-0.041	44.681	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1153	THR	0	-0.101	-0.113	46.435	0.002	0.002	0.000	0.000	0.000	0.000
256	A	1154	TYR	0	-0.025	0.000	46.588	0.001	0.001	0.000	0.000	0.000	0.000
257	A	1155	LYS	1	0.840	0.898	51.187	0.027	0.027	0.000	0.000	0.000	0.000
258	A	1156	PRO	0	-0.023	-0.011	51.926	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	1157	ILE	0	-0.038	-0.010	48.017	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1158	TYR	0	0.037	0.004	51.994	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	1159	GLU	-1	-0.817	-0.915	52.029	-0.043	-0.043	0.000	0.000	0.000	0.000
262	A	1160	ASP	-1	-0.895	-0.934	53.163	-0.035	-0.035	0.000	0.000	0.000	0.000
263	A	1161	THR	0	-0.104	-0.052	51.583	0.001	0.001	0.000	0.000	0.000	0.000
264	A	1162	PRO	0	0.002	0.025	50.410	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	1163	SER	0	0.016	-0.016	46.746	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1164	VAL	0	-0.014	-0.013	42.545	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	1165	SER	0	0.015	0.003	40.206	0.001	0.001	0.000	0.000	0.000	0.000
268	A	1166	ASP	-1	-0.755	-0.860	35.662	-0.069	-0.069	0.000	0.000	0.000	0.000
269	A	1167	PRO	0	-0.038	-0.019	32.688	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	1168	LEU	0	-0.024	0.017	30.043	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	1169	THR	0	-0.022	-0.017	32.999	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	1170	GLY	0	0.028	0.018	36.054	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1171	SER	0	-0.067	-0.063	38.778	0.002	0.002	0.000	0.000	0.000	0.000
274	A	1172	LYS	1	0.866	0.919	41.259	0.051	0.051	0.000	0.000	0.000	0.000
275	A	1173	TYR	0	0.005	-0.049	40.412	0.003	0.003	0.000	0.000	0.000	0.000
276	A	1174	VAL	0	0.095	0.025	45.893	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	1175	ILE	0	-0.017	-0.012	46.938	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	1176	THR	0	-0.031	-0.019	47.192	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1177	GLU	-1	-0.836	-0.891	44.335	-0.034	-0.034	0.000	0.000	0.000	0.000
280	A	1178	LYS	1	0.940	0.974	40.558	0.052	0.052	0.000	0.000	0.000	0.000
281	A	1179	ASP	-1	-0.863	-0.926	38.675	-0.053	-0.053	0.000	0.000	0.000	0.000
282	A	1180	LYS	1	0.881	0.939	39.507	0.035	0.035	0.000	0.000	0.000	0.000
283	A	1181	ILE	0	0.006	0.001	35.307	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	1182	ASP	-1	-0.708	-0.805	36.780	-0.051	-0.051	0.000	0.000	0.000	0.000
285	A	1183	ARG	1	0.830	0.895	38.112	0.035	0.035	0.000	0.000	0.000	0.000
286	A	1184	ILE	0	-0.012	0.014	37.220	0.002	0.002	0.000	0.000	0.000	0.000
287	A	1185	ALA	0	0.029	0.007	33.362	0.003	0.003	0.000	0.000	0.000	0.000
288	A	1186	MET	0	-0.020	-0.004	34.522	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	1187	ILE	0	-0.010	-0.009	28.821	0.002	0.002	0.000	0.000	0.000	0.000
290	A	1188	SER	0	0.020	-0.018	31.623	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	1189	LYS	1	0.795	0.905	32.976	0.066	0.066	0.000	0.000	0.000	0.000
292	A	1190	ILE	0	0.053	0.023	35.470	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	1191	GLY	0	-0.023	-0.012	38.573	0.003	0.003	0.000	0.000	0.000	0.000
294	A	1192	ALA	0	-0.064	-0.026	34.260	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	1193	PRO	0	0.002	0.012	34.192	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1194	ALA	0	-0.009	-0.006	30.927	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	1195	SER	0	-0.020	-0.040	27.920	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1196	GLY	0	-0.014	0.000	30.014	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	1197	LEU	0	-0.008	-0.011	26.575	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	1198	ARG	1	0.892	0.953	22.961	0.206	0.206	0.000	0.000	0.000	0.000
301	A	1199	ILE	0	0.014	0.008	23.307	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	1200	ARG	1	0.944	1.011	22.569	0.179	0.179	0.000	0.000	0.000	0.000
303	A	1201	VAL	0	-0.047	-0.023	17.108	-0.024	-0.024	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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