FMO DATABASE

FMODB ID: MVKRZ

Calculation Name: 4QMI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QMI

Chain ID: A

ChEMBL ID:

UniProt ID: Q14008

Base Structure: X-ray

Registration Date: 2023-09-20

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	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2705683.344475
FMO2-HF: Nuclear repulsion	2616344.775224
FMO2-HF: Total energy	-89338.569251
FMO2-MP2: Total energy	-89598.258578

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:853:PRO)

Summations of interaction energy for fragment #1(A:853:PRO)

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.
-5.092	-0.82	0.444	-2.15	-2.566	-0.005

Interaction energy analysis for fragmet #1(A:853:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.011

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	855	THR	0	0.048	0.021	3.030	-4.201	-0.820	0.205	-1.832	-1.754	-0.002
4	A	856	GLU	-1	-0.856	-0.921	5.153	-0.234	-0.117	-0.001	-0.004	-0.112	0.000
5	A	857	ILE	0	0.032	0.009	7.287	0.047	0.047	0.000	0.000	0.000	0.000
6	A	858	SER	0	-0.043	-0.040	10.747	0.058	0.058	0.000	0.000	0.000	0.000
7	A	859	ASP	-1	-0.924	-0.957	12.316	-0.260	-0.260	0.000	0.000	0.000	0.000
8	A	860	LYS	1	0.954	0.972	12.786	0.172	0.172	0.000	0.000	0.000	0.000
9	A	861	ILE	0	-0.081	-0.026	15.228	0.030	0.030	0.000	0.000	0.000	0.000
10	A	862	THR	0	0.052	0.032	17.604	0.006	0.006	0.000	0.000	0.000	0.000
11	A	863	SER	0	0.008	-0.010	20.286	0.010	0.010	0.000	0.000	0.000	0.000
12	A	864	GLU	-1	-0.910	-0.956	23.730	-0.055	-0.055	0.000	0.000	0.000	0.000
13	A	865	LEU	0	0.005	0.014	19.271	0.008	0.008	0.000	0.000	0.000	0.000
14	A	866	VAL	0	0.016	-0.010	21.720	0.008	0.008	0.000	0.000	0.000	0.000
15	A	867	SER	0	-0.057	-0.022	24.169	0.008	0.008	0.000	0.000	0.000	0.000
16	A	868	LYS	1	0.873	0.914	25.479	0.046	0.046	0.000	0.000	0.000	0.000
17	A	869	ILE	0	0.006	0.001	22.439	0.006	0.006	0.000	0.000	0.000	0.000
18	A	870	GLY	0	-0.035	-0.023	27.017	0.004	0.004	0.000	0.000	0.000	0.000
19	A	871	ASP	-1	-0.801	-0.888	29.856	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	872	LYS	1	0.962	0.962	32.350	0.020	0.020	0.000	0.000	0.000	0.000
21	A	873	ASN	0	-0.043	-0.014	35.040	0.004	0.004	0.000	0.000	0.000	0.000
22	A	874	TRP	0	0.058	0.013	33.659	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	875	LYS	1	0.931	0.955	32.445	0.009	0.009	0.000	0.000	0.000	0.000
24	A	876	ILE	0	0.023	0.029	30.079	0.000	0.000	0.000	0.000	0.000	0.000
25	A	877	ARG	1	0.785	0.883	28.966	0.015	0.015	0.000	0.000	0.000	0.000
26	A	878	LYS	1	0.824	0.897	27.677	0.004	0.004	0.000	0.000	0.000	0.000
27	A	879	GLU	-1	-0.849	-0.877	26.822	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	880	GLY	0	0.033	0.014	24.494	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	881	LEU	0	-0.013	-0.025	22.958	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	882	ASP	-1	-0.796	-0.886	22.733	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	883	GLU	-1	-0.927	-0.952	19.812	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	884	VAL	0	-0.003	-0.007	18.037	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	885	ALA	0	-0.003	0.001	17.674	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	886	GLY	0	0.004	0.003	18.131	0.010	0.010	0.000	0.000	0.000	0.000
35	A	887	ILE	0	-0.006	-0.003	13.531	0.004	0.004	0.000	0.000	0.000	0.000
36	A	888	ILE	0	-0.020	-0.010	13.257	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	889	ASN	0	-0.073	-0.041	13.267	0.024	0.024	0.000	0.000	0.000	0.000
38	A	890	ASP	-1	-0.971	-0.972	13.165	0.041	0.041	0.000	0.000	0.000	0.000
39	A	891	ALA	0	0.037	0.028	8.974	0.027	0.027	0.000	0.000	0.000	0.000
40	A	892	LYS	1	0.919	0.987	9.098	-0.200	-0.200	0.000	0.000	0.000	0.000
41	A	893	PHE	0	-0.072	-0.065	6.609	0.040	0.040	0.000	0.000	0.000	0.000
42	A	894	ILE	0	0.012	-0.006	7.293	-0.201	-0.201	0.000	0.000	0.000	0.000
43	A	895	GLN	0	-0.002	-0.012	2.852	-0.546	0.228	0.240	-0.314	-0.700	-0.003
44	A	896	PRO	0	0.009	-0.021	6.966	0.042	0.042	0.000	0.000	0.000	0.000
45	A	897	ASN	0	-0.013	0.005	9.899	0.061	0.061	0.000	0.000	0.000	0.000
46	A	898	ILE	0	0.021	0.007	11.672	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	899	GLY	0	0.078	0.028	14.051	0.016	0.016	0.000	0.000	0.000	0.000
48	A	900	GLU	-1	-0.907	-0.960	16.702	-0.064	-0.064	0.000	0.000	0.000	0.000
49	A	901	LEU	0	-0.003	0.006	16.717	0.013	0.013	0.000	0.000	0.000	0.000
50	A	902	PRO	0	0.001	-0.008	17.881	0.013	0.013	0.000	0.000	0.000	0.000
51	A	903	THR	0	0.011	0.004	20.782	0.010	0.010	0.000	0.000	0.000	0.000
52	A	904	ALA	0	0.007	0.009	22.862	0.006	0.006	0.000	0.000	0.000	0.000
53	A	905	LEU	0	0.011	-0.009	19.988	0.006	0.006	0.000	0.000	0.000	0.000
54	A	906	LYS	1	0.931	0.968	24.138	0.034	0.034	0.000	0.000	0.000	0.000
55	A	907	GLY	0	-0.033	0.000	26.308	0.004	0.004	0.000	0.000	0.000	0.000
56	A	908	ARG	1	0.829	0.915	26.702	0.024	0.024	0.000	0.000	0.000	0.000
57	A	909	LEU	0	0.013	0.004	25.969	0.003	0.003	0.000	0.000	0.000	0.000
58	A	910	ASN	0	-0.032	-0.014	29.603	0.004	0.004	0.000	0.000	0.000	0.000
59	A	911	ASP	-1	-0.756	-0.842	31.545	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	912	SER	0	0.022	0.006	33.526	0.001	0.001	0.000	0.000	0.000	0.000
61	A	913	ASN	0	-0.068	-0.030	34.710	0.001	0.001	0.000	0.000	0.000	0.000
62	A	914	LYS	1	0.929	0.929	33.906	0.000	0.000	0.000	0.000	0.000	0.000
63	A	915	ILE	0	0.031	0.007	32.588	0.001	0.001	0.000	0.000	0.000	0.000
64	A	916	LEU	0	0.001	0.009	29.813	0.001	0.001	0.000	0.000	0.000	0.000
65	A	917	VAL	0	-0.002	0.028	28.736	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	918	GLN	0	-0.019	-0.024	28.465	0.000	0.000	0.000	0.000	0.000	0.000
67	A	919	GLN	0	-0.036	-0.028	24.786	0.003	0.003	0.000	0.000	0.000	0.000
68	A	920	THR	0	0.003	-0.005	24.296	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	921	LEU	0	-0.010	-0.012	23.588	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	922	ASN	0	0.008	0.001	23.539	0.005	0.005	0.000	0.000	0.000	0.000
71	A	923	ILE	0	0.018	0.022	19.128	0.005	0.005	0.000	0.000	0.000	0.000
72	A	924	LEU	0	0.003	-0.009	18.972	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	925	GLN	0	-0.022	-0.008	19.221	0.007	0.007	0.000	0.000	0.000	0.000
74	A	926	GLN	0	-0.040	-0.023	16.829	0.004	0.004	0.000	0.000	0.000	0.000
75	A	927	LEU	0	-0.002	0.000	14.626	0.004	0.004	0.000	0.000	0.000	0.000
76	A	928	ALA	0	0.000	0.017	14.116	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	929	VAL	0	0.012	0.005	13.750	0.013	0.013	0.000	0.000	0.000	0.000
78	A	930	ALA	0	0.010	0.015	11.341	0.031	0.031	0.000	0.000	0.000	0.000
79	A	931	MET	0	-0.043	0.013	9.661	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	932	GLY	0	-0.010	0.005	10.238	0.029	0.029	0.000	0.000	0.000	0.000
81	A	933	PRO	0	0.069	0.011	11.451	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	934	ASN	0	-0.028	-0.011	8.581	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	935	ILE	0	0.008	0.006	12.481	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	936	LYS	1	0.970	0.972	14.641	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	937	GLN	0	-0.051	-0.022	12.907	0.010	0.010	0.000	0.000	0.000	0.000
86	A	938	HIS	0	-0.015	-0.004	14.032	0.002	0.002	0.000	0.000	0.000	0.000
87	A	939	VAL	0	0.007	0.012	18.764	0.000	0.000	0.000	0.000	0.000	0.000
88	A	940	LYS	1	0.849	0.929	21.564	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	941	ASN	0	0.008	0.009	21.513	0.002	0.002	0.000	0.000	0.000	0.000
90	A	942	LEU	0	-0.035	-0.024	19.376	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	943	GLY	0	0.034	0.016	22.709	0.002	0.002	0.000	0.000	0.000	0.000
92	A	944	ILE	0	0.064	0.020	23.681	0.003	0.003	0.000	0.000	0.000	0.000
93	A	945	PRO	0	-0.007	-0.004	25.803	0.002	0.002	0.000	0.000	0.000	0.000
94	A	946	ILE	0	0.004	0.015	23.031	0.001	0.001	0.000	0.000	0.000	0.000
95	A	947	ILE	0	0.008	0.012	27.678	0.002	0.002	0.000	0.000	0.000	0.000
96	A	948	THR	0	-0.053	-0.024	30.398	0.001	0.001	0.000	0.000	0.000	0.000
97	A	949	VAL	0	0.002	0.003	29.856	0.000	0.000	0.000	0.000	0.000	0.000
98	A	950	LEU	0	0.004	-0.001	31.553	0.001	0.001	0.000	0.000	0.000	0.000
99	A	951	GLY	0	-0.015	-0.009	34.063	0.001	0.001	0.000	0.000	0.000	0.000
100	A	952	ASP	-1	-0.810	-0.893	35.252	0.002	0.002	0.000	0.000	0.000	0.000
101	A	953	SER	0	0.020	-0.005	37.303	0.001	0.001	0.000	0.000	0.000	0.000
102	A	954	LYS	1	0.895	0.956	37.508	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	955	ASN	0	0.090	0.035	37.271	0.000	0.000	0.000	0.000	0.000	0.000
104	A	956	ASN	0	0.037	0.016	34.988	0.000	0.000	0.000	0.000	0.000	0.000
105	A	957	VAL	0	-0.020	-0.002	32.555	0.001	0.001	0.000	0.000	0.000	0.000
106	A	958	ARG	1	0.852	0.938	32.335	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	959	ALA	0	0.020	0.014	32.675	0.001	0.001	0.000	0.000	0.000	0.000
108	A	960	ALA	0	0.015	0.012	28.779	0.003	0.003	0.000	0.000	0.000	0.000
109	A	961	ALA	0	0.023	0.033	27.917	0.001	0.001	0.000	0.000	0.000	0.000
110	A	962	LEU	0	0.038	0.018	28.078	0.001	0.001	0.000	0.000	0.000	0.000
111	A	963	ALA	0	-0.006	-0.007	26.596	0.003	0.003	0.000	0.000	0.000	0.000
112	A	964	THR	0	0.001	-0.018	23.071	0.004	0.004	0.000	0.000	0.000	0.000
113	A	965	VAL	0	-0.002	0.000	23.406	0.002	0.002	0.000	0.000	0.000	0.000
114	A	966	ASN	0	0.040	0.018	24.248	0.003	0.003	0.000	0.000	0.000	0.000
115	A	967	ALA	0	0.038	0.029	20.459	0.005	0.005	0.000	0.000	0.000	0.000
116	A	968	TRP	0	-0.023	-0.035	19.482	0.005	0.005	0.000	0.000	0.000	0.000
117	A	969	ALA	0	-0.011	-0.003	19.848	0.005	0.005	0.000	0.000	0.000	0.000
118	A	970	GLU	-1	-0.998	-0.987	19.551	0.079	0.079	0.000	0.000	0.000	0.000
119	A	971	GLN	0	-0.041	-0.018	14.557	0.021	0.021	0.000	0.000	0.000	0.000
120	A	972	THR	0	-0.046	-0.043	17.085	0.004	0.004	0.000	0.000	0.000	0.000
121	A	973	GLY	0	-0.043	-0.002	19.279	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	974	MET	0	0.031	0.002	22.411	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	975	LYS	1	0.931	0.970	24.360	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	976	GLU	-1	-0.862	-0.939	22.600	0.005	0.005	0.000	0.000	0.000	0.000
125	A	977	TRP	0	-0.042	-0.026	22.559	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	978	LEU	0	-0.064	-0.042	26.922	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	979	GLU	-1	-0.929	-0.946	27.763	0.002	0.002	0.000	0.000	0.000	0.000
128	A	980	GLY	0	0.060	0.038	29.801	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	981	GLU	-1	-0.925	-0.983	32.140	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	982	ASP	-1	-0.863	-0.919	29.894	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	983	LEU	0	0.025	0.010	30.992	0.000	0.000	0.000	0.000	0.000	0.000
132	A	984	SER	0	-0.048	-0.042	32.818	0.000	0.000	0.000	0.000	0.000	0.000
133	A	985	GLU	-1	-0.906	-0.957	35.200	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	986	GLU	-1	-0.858	-0.932	32.604	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	987	LEU	0	-0.038	-0.023	36.001	0.000	0.000	0.000	0.000	0.000	0.000
136	A	988	LYS	1	0.959	0.979	38.300	0.001	0.001	0.000	0.000	0.000	0.000
137	A	989	LYS	1	0.840	0.929	35.511	0.002	0.002	0.000	0.000	0.000	0.000
138	A	990	GLU	-1	-0.946	-0.965	41.181	0.003	0.003	0.000	0.000	0.000	0.000
139	A	991	ASN	0	-0.041	-0.017	39.896	0.001	0.001	0.000	0.000	0.000	0.000
140	A	992	PRO	0	0.038	0.006	41.542	0.001	0.001	0.000	0.000	0.000	0.000
141	A	993	PHE	0	-0.011	-0.015	39.371	0.001	0.001	0.000	0.000	0.000	0.000
142	A	994	LEU	0	0.040	0.020	34.922	0.001	0.001	0.000	0.000	0.000	0.000
143	A	995	ARG	1	0.877	0.926	37.372	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	996	GLN	0	-0.021	-0.009	39.332	0.002	0.002	0.000	0.000	0.000	0.000
145	A	997	GLU	-1	-0.894	-0.953	34.827	0.018	0.018	0.000	0.000	0.000	0.000
146	A	998	LEU	0	-0.005	0.007	32.675	0.002	0.002	0.000	0.000	0.000	0.000
147	A	999	LEU	0	-0.021	-0.027	35.314	0.001	0.001	0.000	0.000	0.000	0.000
148	A	1000	GLY	0	-0.017	-0.005	36.817	0.001	0.001	0.000	0.000	0.000	0.000
149	A	1001	TRP	0	-0.003	-0.012	26.588	0.000	0.000	0.000	0.000	0.000	0.000
150	A	1002	LEU	0	-0.014	-0.019	32.617	0.002	0.002	0.000	0.000	0.000	0.000
151	A	1003	ALA	0	-0.016	-0.007	34.450	0.001	0.001	0.000	0.000	0.000	0.000
152	A	1004	GLU	-1	-0.941	-0.958	30.548	0.035	0.035	0.000	0.000	0.000	0.000
153	A	1005	LYS	1	0.953	0.968	25.966	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	1006	LEU	0	-0.001	-0.001	30.955	0.002	0.002	0.000	0.000	0.000	0.000
155	A	1007	PRO	0	0.000	0.009	33.364	0.000	0.000	0.000	0.000	0.000	0.000
156	A	1008	THR	0	-0.079	-0.029	28.718	0.003	0.003	0.000	0.000	0.000	0.000
157	A	1009	LEU	0	-0.045	-0.011	28.184	0.003	0.003	0.000	0.000	0.000	0.000
158	A	1010	ARG	1	0.997	0.986	20.493	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	1011	SER	0	-0.069	-0.037	26.539	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1012	THR	0	0.034	0.008	28.686	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	1013	PRO	0	0.001	0.022	31.455	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	1014	THR	0	-0.020	-0.022	31.721	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1015	ASP	-1	-0.791	-0.882	33.021	0.005	0.005	0.000	0.000	0.000	0.000
164	A	1016	LEU	0	0.022	0.020	35.111	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	1017	ILE	0	-0.035	-0.037	36.465	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	1018	LEU	0	0.026	0.013	35.758	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	1019	CYS	0	0.000	-0.002	35.917	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	1020	VAL	0	-0.026	0.006	39.080	0.000	0.000	0.000	0.000	0.000	0.000
169	A	1021	PRO	0	-0.042	-0.023	42.233	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1022	HIS	0	0.077	0.029	39.939	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1023	LEU	0	0.018	0.027	41.423	0.000	0.000	0.000	0.000	0.000	0.000
172	A	1024	TYR	0	-0.018	-0.055	43.234	0.000	0.000	0.000	0.000	0.000	0.000
173	A	1025	SER	0	-0.013	0.003	45.466	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1026	CYS	0	-0.047	-0.015	43.068	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1027	LEU	0	-0.002	-0.009	45.750	0.000	0.000	0.000	0.000	0.000	0.000
176	A	1028	GLU	-1	-0.871	-0.911	48.258	0.006	0.006	0.000	0.000	0.000	0.000
177	A	1029	ASP	-1	-0.821	-0.887	46.237	0.006	0.006	0.000	0.000	0.000	0.000
178	A	1030	ARG	1	0.972	0.975	49.036	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	1031	ASN	0	-0.020	-0.021	46.241	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1032	GLY	0	0.027	-0.001	48.086	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1033	ASP	-1	-0.855	-0.922	44.052	0.012	0.012	0.000	0.000	0.000	0.000
182	A	1034	VAL	0	-0.088	-0.040	43.057	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1035	ARG	1	0.891	0.964	44.636	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	1036	LYS	1	0.926	0.978	44.903	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	1037	LYS	1	0.998	0.988	39.032	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	1038	ALA	0	0.011	0.019	41.829	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1039	GLN	0	-0.046	-0.043	43.664	0.001	0.001	0.000	0.000	0.000	0.000
188	A	1040	ASP	-1	-0.907	-0.953	41.396	0.017	0.017	0.000	0.000	0.000	0.000
189	A	1041	ALA	0	-0.001	-0.004	39.503	0.001	0.001	0.000	0.000	0.000	0.000
190	A	1042	LEU	0	-0.006	0.002	40.788	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1043	PRO	0	0.049	0.013	42.675	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1044	PHE	0	0.017	0.009	37.468	0.001	0.001	0.000	0.000	0.000	0.000
193	A	1045	PHE	0	0.002	-0.004	38.383	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1046	MET	0	-0.028	-0.010	40.087	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1047	MET	0	-0.014	0.012	36.698	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1048	HIS	0	-0.060	-0.035	33.931	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1049	LEU	0	-0.068	-0.037	38.747	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1050	GLY	0	0.032	0.016	41.539	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	1051	TYR	0	-0.047	-0.114	44.554	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1052	GLU	-1	-0.875	-0.942	47.912	0.008	0.008	0.000	0.000	0.000	0.000
201	A	1053	LYS	1	0.927	0.982	42.727	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	1054	MET	0	0.012	0.009	43.770	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1055	ALA	0	0.100	0.067	46.842	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1056	LYS	1	0.965	1.005	48.878	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	1057	ALA	0	-0.074	-0.038	46.369	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1058	THR	0	-0.002	-0.025	48.406	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	1059	GLY	0	-0.021	-0.011	51.270	0.000	0.000	0.000	0.000	0.000	0.000
208	A	1060	LYS	1	0.902	0.950	45.532	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	1061	LEU	0	-0.003	0.030	49.653	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1062	LYS	1	0.983	0.989	53.239	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	1063	PRO	0	0.006	-0.015	56.570	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1064	THR	0	0.075	0.029	57.895	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1065	SER	0	-0.062	-0.047	53.413	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1066	LYS	1	0.897	0.941	54.124	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	1067	ASP	-1	-0.948	-0.962	55.179	0.007	0.007	0.000	0.000	0.000	0.000
216	A	1068	GLN	0	0.015	0.014	54.442	0.001	0.001	0.000	0.000	0.000	0.000
217	A	1069	VAL	0	0.009	-0.007	49.696	0.001	0.001	0.000	0.000	0.000	0.000
218	A	1070	LEU	0	0.030	0.011	51.758	0.001	0.001	0.000	0.000	0.000	0.000
219	A	1071	ALA	0	0.042	0.038	53.696	0.001	0.001	0.000	0.000	0.000	0.000
220	A	1072	MET	0	-0.069	-0.044	50.011	0.001	0.001	0.000	0.000	0.000	0.000
221	A	1073	LEU	0	-0.034	-0.016	47.651	0.001	0.001	0.000	0.000	0.000	0.000
222	A	1074	GLU	-1	-0.826	-0.869	50.302	0.010	0.010	0.000	0.000	0.000	0.000
223	A	1075	LYS	1	0.916	0.951	51.729	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	1076	ALA	0	0.027	0.024	46.475	0.001	0.001	0.000	0.000	0.000	0.000
225	A	1077	LYS	1	0.947	0.973	47.333	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	1078	VAL	0	-0.027	-0.002	49.491	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1079	ASN	0	-0.066	-0.032	45.156	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1080	MET	0	-0.042	0.007	43.386	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:853:PRO)