FMO DATABASE

FMODB ID: LZVK9

Calculation Name: 5WJ7-A-Xray372

Preferred Name: Cardiac myosin

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 5WJ7

Chain ID: A

ChEMBL ID: CHEMBL3831286

UniProt ID: P12883

Base Structure: X-ray

Registration Date: 2023-06-22

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1760020.38299
FMO2-HF: Nuclear repulsion	1681039.067173
FMO2-HF: Total energy	-78981.315816
FMO2-MP2: Total energy	-79206.956648

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:SER)

Summations of interaction energy for fragment #1(A:0: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.
-12.177	-7.622	0.266	-2.744	-2.076	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.007

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	2	GLU	-1	-0.930	-0.951	2.674	-9.497	-4.978	0.267	-2.726	-2.059	-0.008
4	A	3	ARG	1	0.781	0.839	5.439	0.005	0.005	0.000	0.000	0.000	0.000
5	A	4	LYS	1	0.930	0.974	8.412	0.475	0.475	0.000	0.000	0.000	0.000
6	A	5	ILE	0	0.016	0.017	11.954	0.043	0.043	0.000	0.000	0.000	0.000
7	A	6	SER	0	-0.022	-0.016	14.597	0.004	0.004	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.938	0.973	18.109	0.127	0.127	0.000	0.000	0.000	0.000
9	A	8	ILE	0	0.003	0.008	21.511	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	9	HIS	0	0.024	0.014	24.079	0.034	0.034	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.003	0.011	26.056	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.013	-0.002	29.050	0.011	0.011	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.016	-0.004	32.067	0.005	0.005	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.882	-0.950	30.793	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.011	0.011	31.119	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.050	-0.016	32.739	0.000	0.000	0.000	0.000	0.000	0.000
17	A	16	ILE	0	0.005	0.006	29.248	0.006	0.006	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.043	-0.035	24.352	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	18	HIS	0	-0.003	0.017	23.807	0.021	0.021	0.000	0.000	0.000	0.000
20	A	19	PHE	0	-0.014	-0.018	18.991	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.003	0.000	17.698	0.017	0.017	0.000	0.000	0.000	0.000
22	A	21	GLN	0	0.046	0.022	11.743	0.021	0.021	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.002	0.005	13.082	0.020	0.020	0.000	0.000	0.000	0.000
24	A	23	SER	0	0.024	0.014	8.269	0.051	0.051	0.000	0.000	0.000	0.000
25	A	24	TRP	0	-0.003	-0.013	8.197	0.443	0.443	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.867	-0.925	4.477	-6.010	-5.974	-0.001	-0.018	-0.017	0.000
27	A	26	LYS	1	0.965	0.989	6.200	1.310	1.310	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.087	-0.062	8.225	0.368	0.368	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.034	0.011	11.838	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.855	-0.922	13.653	-0.663	-0.663	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.021	-0.006	11.702	0.022	0.022	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.014	0.014	13.327	0.021	0.021	0.000	0.000	0.000	0.000
33	A	32	PHE	0	-0.065	-0.042	12.083	-0.247	-0.247	0.000	0.000	0.000	0.000
34	A	33	VAL	0	0.008	0.017	11.685	0.160	0.160	0.000	0.000	0.000	0.000
35	A	34	ILE	0	-0.016	-0.013	13.397	-0.063	-0.063	0.000	0.000	0.000	0.000
36	A	35	THR	0	0.002	-0.013	15.634	0.055	0.055	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.029	-0.004	17.319	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.010	-0.030	19.507	0.041	0.041	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.779	-0.913	21.991	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	39	GLY	0	-0.015	0.006	23.471	0.006	0.006	0.000	0.000	0.000	0.000
41	A	40	HIS	0	-0.039	-0.013	24.570	0.025	0.025	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.035	-0.022	25.318	0.015	0.015	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.022	0.012	20.081	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	43	TRP	0	-0.017	-0.009	21.323	0.015	0.015	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.058	0.026	15.971	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.060	0.039	17.763	0.028	0.028	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.027	-0.017	14.875	-0.054	-0.054	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.003	0.020	16.434	0.060	0.060	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.026	-0.054	16.258	-0.125	-0.125	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.804	-0.922	16.004	-0.819	-0.819	0.000	0.000	0.000	0.000
51	A	50	SER	0	-0.029	-0.017	17.729	0.032	0.032	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.805	-0.861	20.616	-0.384	-0.384	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.030	0.000	17.164	0.022	0.022	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.068	-0.061	21.342	0.033	0.033	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.046	-0.014	23.252	0.022	0.022	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.876	-0.940	24.866	-0.283	-0.283	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.092	-0.063	24.508	0.016	0.016	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.966	-0.982	26.529	-0.282	-0.282	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.905	-0.924	29.250	-0.237	-0.237	0.000	0.000	0.000	0.000
60	A	59	MET	0	-0.131	-0.054	28.995	0.018	0.018	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.016	-0.001	31.232	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	61	MET	0	-0.080	-0.029	26.682	0.008	0.008	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.837	-0.897	25.767	-0.462	-0.462	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.909	0.941	19.261	0.663	0.663	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.036	0.003	21.950	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.835	0.914	22.454	0.326	0.326	0.000	0.000	0.000	0.000
67	A	66	TYR	0	-0.006	-0.043	22.501	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.046	0.019	17.663	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.027	-0.014	19.510	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.817	-0.933	21.240	-0.339	-0.339	0.000	0.000	0.000	0.000
71	A	70	LEU	0	0.034	0.032	18.839	0.019	0.019	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.922	0.969	12.647	1.204	1.204	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.783	0.906	18.131	0.374	0.374	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.014	0.002	21.164	0.034	0.034	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.014	-0.020	17.803	0.037	0.037	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.042	-0.015	13.191	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.038	-0.020	16.451	0.023	0.023	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.033	0.021	19.197	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.016	-0.012	20.330	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.008	0.010	23.967	0.026	0.026	0.000	0.000	0.000	0.000
81	A	80	PRO	0	-0.028	-0.027	25.651	0.023	0.023	0.000	0.000	0.000	0.000
82	A	81	ALA	0	-0.024	-0.009	28.791	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.762	-0.856	27.402	-0.277	-0.277	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.031	-0.012	29.017	0.005	0.005	0.000	0.000	0.000	0.000
85	A	84	TYR	0	0.000	-0.007	25.413	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	85	THR	0	-0.033	-0.007	28.097	0.015	0.015	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.031	0.006	22.708	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	87	ASN	0	-0.015	-0.003	27.327	0.035	0.035	0.000	0.000	0.000	0.000
89	A	88	PHE	0	0.055	0.014	25.798	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	89	SER	0	0.028	0.043	28.684	0.015	0.015	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.806	0.881	27.837	0.058	0.058	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.968	-0.975	30.550	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.039	-0.035	31.800	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	93	CYS	0	-0.058	-0.018	26.318	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	94	TYR	0	0.037	0.016	26.687	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	95	PHE	0	-0.017	-0.010	23.099	0.011	0.011	0.000	0.000	0.000	0.000
97	A	96	PHE	0	0.002	-0.008	26.122	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	97	PHE	0	0.019	0.010	22.656	0.015	0.015	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.812	-0.898	26.977	-0.197	-0.197	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.850	0.922	27.857	0.261	0.261	0.000	0.000	0.000	0.000
101	A	100	ASN	0	-0.022	-0.017	29.953	0.002	0.002	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.026	-0.018	32.307	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.942	0.958	35.217	0.166	0.166	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.892	-0.939	38.569	-0.121	-0.121	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.091	-0.038	35.435	0.001	0.001	0.000	0.000	0.000	0.000
106	A	105	SER	0	-0.003	-0.012	33.618	0.002	0.002	0.000	0.000	0.000	0.000
107	A	106	PHE	0	0.038	0.031	30.032	0.005	0.005	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.874	0.922	29.193	0.198	0.198	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.032	-0.010	25.158	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.099	0.058	24.742	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	110	SER	0	-0.100	-0.048	25.246	0.036	0.036	0.000	0.000	0.000	0.000
112	A	111	PHE	0	0.068	0.031	21.024	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	112	ASN	0	0.000	0.001	23.874	0.032	0.032	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.067	-0.021	20.336	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.891	-0.942	22.048	-0.095	-0.095	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.875	0.928	22.390	0.001	0.001	0.000	0.000	0.000	0.000
117	A	116	VAL	0	-0.007	0.000	19.237	0.007	0.007	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.933	-0.964	22.232	0.105	0.105	0.000	0.000	0.000	0.000
119	A	118	ASN	0	-0.045	-0.035	18.024	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	119	PRO	0	0.031	0.014	20.306	0.020	0.020	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.027	0.006	20.976	0.011	0.011	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.889	-0.938	17.028	0.412	0.412	0.000	0.000	0.000	0.000
123	A	122	VAL	0	0.053	0.028	16.191	0.054	0.054	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.020	-0.005	16.510	0.010	0.010	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.872	0.930	17.805	-0.350	-0.350	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.814	-0.866	10.545	0.824	0.824	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.031	0.025	12.957	0.045	0.045	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.011	-0.017	14.385	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	128	CYS	0	-0.053	-0.036	13.214	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	129	TYR	0	0.097	0.055	6.161	0.057	0.057	0.000	0.000	0.000	0.000
131	A	130	CYS	0	-0.043	-0.021	11.309	-0.108	-0.108	0.000	0.000	0.000	0.000
132	A	131	LEU	0	-0.045	-0.025	14.082	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.904	-0.951	10.067	1.122	1.122	0.000	0.000	0.000	0.000
134	A	1733	ASP	-1	-0.950	-0.983	10.995	-0.257	-0.257	0.000	0.000	0.000	0.000
135	A	1734	LEU	0	-0.064	-0.030	11.845	-0.081	-0.081	0.000	0.000	0.000	0.000
136	A	1735	SER	0	-0.055	-0.032	13.897	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	1736	GLN	0	-0.046	-0.023	9.629	0.177	0.177	0.000	0.000	0.000	0.000
138	A	1737	LEU	0	0.023	0.003	12.677	-0.066	-0.066	0.000	0.000	0.000	0.000
139	A	1738	GLN	0	-0.052	-0.035	15.052	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	1739	THR	0	0.039	0.023	14.729	0.010	0.010	0.000	0.000	0.000	0.000
141	A	1740	GLU	-1	-0.858	-0.905	12.133	-0.345	-0.345	0.000	0.000	0.000	0.000
142	A	1741	VAL	0	-0.054	-0.020	16.763	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	1742	GLU	-1	-0.954	-0.979	20.179	0.116	0.116	0.000	0.000	0.000	0.000
144	A	1743	GLU	-1	-0.952	-0.978	16.340	0.017	0.017	0.000	0.000	0.000	0.000
145	A	1744	ALA	0	0.023	0.016	20.127	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	1745	VAL	0	-0.052	-0.034	21.659	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	1746	GLN	0	-0.054	-0.034	23.670	0.009	0.009	0.000	0.000	0.000	0.000
148	A	1747	GLU	-1	-0.952	-0.981	20.866	-0.162	-0.162	0.000	0.000	0.000	0.000
149	A	1748	CYS	0	-0.040	-0.012	24.943	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	1749	ARG	1	0.995	0.999	27.553	0.009	0.009	0.000	0.000	0.000	0.000
151	A	1750	ASN	0	-0.022	-0.002	25.820	0.015	0.015	0.000	0.000	0.000	0.000
152	A	1751	ALA	0	-0.032	-0.015	28.602	0.000	0.000	0.000	0.000	0.000	0.000
153	A	1752	GLU	-1	-0.883	-0.949	30.403	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	1753	GLU	-1	-0.837	-0.903	32.891	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	1754	LYS	1	0.917	0.961	28.421	0.077	0.077	0.000	0.000	0.000	0.000
156	A	1755	ALA	0	0.002	0.004	34.355	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	1756	LYS	1	0.849	0.905	36.246	0.028	0.028	0.000	0.000	0.000	0.000
158	A	1757	LYS	1	0.856	0.907	37.406	0.038	0.038	0.000	0.000	0.000	0.000
159	A	1758	ALA	0	0.018	0.011	37.692	0.001	0.001	0.000	0.000	0.000	0.000
160	A	1759	ILE	0	-0.005	-0.003	39.657	0.000	0.000	0.000	0.000	0.000	0.000
161	A	1760	THR	0	-0.030	-0.023	42.280	0.003	0.003	0.000	0.000	0.000	0.000
162	A	1761	ASP	-1	-0.835	-0.900	41.018	-0.036	-0.036	0.000	0.000	0.000	0.000
163	A	1762	ALA	0	-0.011	-0.002	43.779	0.000	0.000	0.000	0.000	0.000	0.000
164	A	1763	ALA	0	-0.018	-0.007	45.456	0.001	0.001	0.000	0.000	0.000	0.000
165	A	1764	MET	0	0.014	0.000	45.612	0.003	0.003	0.000	0.000	0.000	0.000
166	A	1765	MET	0	-0.016	0.005	47.174	0.001	0.001	0.000	0.000	0.000	0.000
167	A	1766	ALA	0	-0.014	-0.012	49.198	0.000	0.000	0.000	0.000	0.000	0.000
168	A	1767	GLU	-1	-0.891	-0.934	51.617	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	1768	GLU	-1	-0.841	-0.916	52.115	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	1769	LEU	0	-0.035	-0.003	52.804	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1770	LYS	1	0.818	0.888	54.911	0.030	0.030	0.000	0.000	0.000	0.000
172	A	1771	LYS	1	0.850	0.896	55.193	0.023	0.023	0.000	0.000	0.000	0.000
173	A	1772	GLU	-1	-0.901	-0.930	57.465	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	1773	GLN	0	-0.038	-0.027	57.646	0.001	0.001	0.000	0.000	0.000	0.000
175	A	1774	ASP	-1	-0.842	-0.903	60.889	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	1775	THR	0	-0.027	-0.019	62.029	0.002	0.002	0.000	0.000	0.000	0.000
177	A	1776	SER	0	-0.024	-0.011	62.552	0.000	0.000	0.000	0.000	0.000	0.000
178	A	1777	ALA	0	0.023	0.004	64.513	0.001	0.001	0.000	0.000	0.000	0.000
179	A	1778	HIS	0	-0.003	-0.008	66.837	0.000	0.000	0.000	0.000	0.000	0.000
180	A	1779	LEU	0	0.036	0.008	65.505	0.001	0.001	0.000	0.000	0.000	0.000
181	A	1780	GLU	-1	-0.823	-0.889	68.795	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	1781	ARG	1	0.893	0.947	68.674	0.023	0.023	0.000	0.000	0.000	0.000
183	A	1782	MET	0	-0.016	-0.008	71.809	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1783	LYS	1	0.829	0.905	71.587	0.026	0.026	0.000	0.000	0.000	0.000
185	A	1784	LYS	1	0.822	0.909	74.381	0.023	0.023	0.000	0.000	0.000	0.000
186	A	1785	ASN	0	-0.001	0.000	76.676	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1786	MET	0	-0.004	-0.010	74.037	0.001	0.001	0.000	0.000	0.000	0.000
188	A	1787	GLU	-1	-0.792	-0.885	75.971	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	1788	GLN	0	-0.083	-0.052	80.027	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	1789	THR	0	-0.024	-0.016	82.149	0.001	0.001	0.000	0.000	0.000	0.000
191	A	1790	ILE	0	-0.006	-0.012	80.116	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1791	LYS	1	0.879	0.952	84.111	0.019	0.019	0.000	0.000	0.000	0.000
193	A	1792	ASP	-1	-0.837	-0.916	85.871	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	1793	LEU	0	-0.086	-0.021	85.916	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1794	GLN	0	-0.061	-0.017	86.602	0.000	0.000	0.000	0.000	0.000	0.000

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