FMO DATABASE

FMODB ID: 85QYY

Calculation Name: 5WLZ-C-Xray372

Preferred Name: Cardiac myosin

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 5WLZ

Chain ID: C

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	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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1847249.426924
FMO2-HF: Nuclear repulsion	1765884.770533
FMO2-HF: Total energy	-81364.656392
FMO2-MP2: Total energy	-81604.054025

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(C:-1:GLY)

Summations of interaction energy for fragment #1(C:-1:GLY)

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.
-7.217	-5.517	0.062	-0.84	-0.922	0.005

Interaction energy analysis for fragmet #1(C:-1:GLY)

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 : -0.013

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	1	GLY	0	0.018	0.006	3.821	1.973	2.814	-0.002	-0.369	-0.471	0.001
4	C	2	GLU	-1	-0.951	-0.952	6.143	0.015	0.015	0.000	0.000	0.000	0.000
5	C	3	ARG	1	0.859	0.913	8.492	0.552	0.552	0.000	0.000	0.000	0.000
6	C	4	LYS	1	0.910	0.967	11.787	0.112	0.112	0.000	0.000	0.000	0.000
7	C	5	ILE	0	0.037	0.013	14.991	0.024	0.024	0.000	0.000	0.000	0.000
8	C	6	SER	0	-0.038	-0.020	18.166	0.001	0.001	0.000	0.000	0.000	0.000
9	C	7	ARG	1	0.965	0.998	21.386	0.066	0.066	0.000	0.000	0.000	0.000
10	C	8	ILE	0	-0.021	-0.009	24.781	0.009	0.009	0.000	0.000	0.000	0.000
11	C	9	HIS	0	0.014	0.000	27.390	-0.007	-0.007	0.000	0.000	0.000	0.000
12	C	10	LEU	0	-0.018	-0.003	29.178	0.007	0.007	0.000	0.000	0.000	0.000
13	C	11	VAL	0	0.033	0.000	32.566	-0.001	-0.001	0.000	0.000	0.000	0.000
14	C	12	SER	0	-0.064	-0.025	34.803	0.000	0.000	0.000	0.000	0.000	0.000
15	C	13	GLU	-1	-0.884	-0.954	34.619	-0.039	-0.039	0.000	0.000	0.000	0.000
16	C	14	PRO	0	-0.038	-0.007	34.872	-0.003	-0.003	0.000	0.000	0.000	0.000
17	C	15	SER	0	-0.047	-0.014	35.980	-0.002	-0.002	0.000	0.000	0.000	0.000
18	C	16	ILE	0	0.038	0.022	31.326	-0.003	-0.003	0.000	0.000	0.000	0.000
19	C	17	THR	0	-0.038	-0.026	28.255	0.002	0.002	0.000	0.000	0.000	0.000
20	C	18	HIS	0	0.021	0.024	27.675	-0.010	-0.010	0.000	0.000	0.000	0.000
21	C	19	PHE	0	-0.008	-0.011	22.890	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	20	LEU	0	-0.004	-0.007	21.301	0.003	0.003	0.000	0.000	0.000	0.000
23	C	21	GLN	0	0.047	0.013	16.155	-0.052	-0.052	0.000	0.000	0.000	0.000
24	C	22	VAL	0	-0.004	-0.005	15.797	0.023	0.023	0.000	0.000	0.000	0.000
25	C	23	SER	0	0.001	0.001	11.201	-0.040	-0.040	0.000	0.000	0.000	0.000
26	C	24	TRP	0	-0.015	-0.024	11.168	-0.016	-0.016	0.000	0.000	0.000	0.000
27	C	25	GLU	-1	-0.837	-0.911	7.357	1.234	1.234	0.000	0.000	0.000	0.000
28	C	26	LYS	1	1.004	1.021	2.964	-8.405	-7.546	0.064	-0.471	-0.451	0.004
29	C	27	THR	0	-0.086	-0.062	8.983	-0.284	-0.284	0.000	0.000	0.000	0.000
30	C	28	LEU	0	0.047	0.018	12.800	-0.012	-0.012	0.000	0.000	0.000	0.000
31	C	29	LYS	1	0.950	0.951	15.366	-0.394	-0.394	0.000	0.000	0.000	0.000
32	C	30	SER	0	0.010	0.000	13.996	-0.006	-0.006	0.000	0.000	0.000	0.000
33	C	31	GLY	0	-0.010	0.011	16.103	-0.009	-0.009	0.000	0.000	0.000	0.000
34	C	32	PHE	0	-0.037	-0.024	14.912	0.039	0.039	0.000	0.000	0.000	0.000
35	C	33	VAL	0	0.001	0.000	15.606	-0.004	-0.004	0.000	0.000	0.000	0.000
36	C	34	ILE	0	-0.044	-0.010	17.331	-0.021	-0.021	0.000	0.000	0.000	0.000
37	C	35	THR	0	0.013	0.008	18.984	-0.008	-0.008	0.000	0.000	0.000	0.000
38	C	36	LEU	0	-0.013	0.005	21.116	-0.004	-0.004	0.000	0.000	0.000	0.000
39	C	37	THR	0	0.009	-0.003	23.426	-0.006	-0.006	0.000	0.000	0.000	0.000
40	C	38	ASP	-1	-0.755	-0.902	25.920	-0.065	-0.065	0.000	0.000	0.000	0.000
41	C	39	GLY	0	-0.025	0.005	27.725	0.001	0.001	0.000	0.000	0.000	0.000
42	C	40	HIS	0	-0.040	-0.008	28.755	-0.006	-0.006	0.000	0.000	0.000	0.000
43	C	41	SER	0	-0.028	-0.013	29.133	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	42	ALA	0	0.022	-0.011	24.147	-0.006	-0.006	0.000	0.000	0.000	0.000
45	C	43	TRP	0	-0.015	-0.003	25.244	0.006	0.006	0.000	0.000	0.000	0.000
46	C	44	THR	0	0.042	0.017	19.872	-0.013	-0.013	0.000	0.000	0.000	0.000
47	C	45	GLY	0	0.009	0.003	21.488	0.009	0.009	0.000	0.000	0.000	0.000
48	C	46	THR	0	0.024	0.012	18.407	-0.003	-0.003	0.000	0.000	0.000	0.000
49	C	47	VAL	0	-0.029	-0.007	19.652	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	48	SER	0	0.083	0.031	19.197	0.020	0.020	0.000	0.000	0.000	0.000
51	C	49	GLU	-1	-0.843	-0.934	18.675	0.296	0.296	0.000	0.000	0.000	0.000
52	C	50	SER	0	-0.023	-0.023	20.403	-0.009	-0.009	0.000	0.000	0.000	0.000
53	C	51	LYS	1	0.860	0.935	23.297	-0.088	-0.088	0.000	0.000	0.000	0.000
54	C	52	ILE	0	-0.001	0.021	19.489	-0.010	-0.010	0.000	0.000	0.000	0.000
55	C	53	SER	0	-0.014	-0.015	23.868	0.000	0.000	0.000	0.000	0.000	0.000
56	C	54	GLN	0	0.044	0.040	26.034	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	55	GLU	-1	-0.921	-0.973	26.967	0.057	0.057	0.000	0.000	0.000	0.000
58	C	56	ALA	0	-0.039	-0.019	26.458	-0.005	-0.005	0.000	0.000	0.000	0.000
59	C	57	ALA	0	-0.012	-0.009	28.536	-0.004	-0.004	0.000	0.000	0.000	0.000
60	C	58	THR	0	-0.043	-0.017	31.619	-0.007	-0.007	0.000	0.000	0.000	0.000
61	C	59	MET	0	-0.052	-0.020	30.329	-0.006	-0.006	0.000	0.000	0.000	0.000
62	C	60	ALA	0	0.016	0.028	32.941	-0.002	-0.002	0.000	0.000	0.000	0.000
63	C	61	MET	0	-0.050	-0.012	29.533	0.003	0.003	0.000	0.000	0.000	0.000
64	C	62	ASN	0	0.049	0.015	26.575	0.012	0.012	0.000	0.000	0.000	0.000
65	C	63	LYS	1	0.978	0.982	21.707	-0.214	-0.214	0.000	0.000	0.000	0.000
66	C	64	GLY	0	0.008	0.009	22.501	0.008	0.008	0.000	0.000	0.000	0.000
67	C	65	LYS	1	0.978	0.982	23.102	-0.087	-0.087	0.000	0.000	0.000	0.000
68	C	66	TYR	0	0.034	0.020	24.625	-0.001	-0.001	0.000	0.000	0.000	0.000
69	C	67	VAL	0	0.013	-0.006	18.745	-0.004	-0.004	0.000	0.000	0.000	0.000
70	C	68	GLY	0	-0.004	-0.004	20.807	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	69	GLU	-1	-0.871	-0.957	22.178	0.051	0.051	0.000	0.000	0.000	0.000
72	C	70	LEU	0	-0.015	-0.010	21.376	-0.012	-0.012	0.000	0.000	0.000	0.000
73	C	71	ARG	1	0.908	0.951	13.414	-0.224	-0.224	0.000	0.000	0.000	0.000
74	C	72	LYS	1	0.859	0.940	20.058	-0.069	-0.069	0.000	0.000	0.000	0.000
75	C	73	ALA	0	0.076	0.066	23.004	-0.011	-0.011	0.000	0.000	0.000	0.000
76	C	74	LEU	0	0.001	0.040	20.153	-0.014	-0.014	0.000	0.000	0.000	0.000
77	C	75	LEU	0	-0.061	-0.019	15.403	-0.019	-0.019	0.000	0.000	0.000	0.000
78	C	76	SER	0	-0.061	-0.040	19.067	0.007	0.007	0.000	0.000	0.000	0.000
79	C	77	GLY	0	0.072	0.055	20.917	0.010	0.010	0.000	0.000	0.000	0.000
80	C	78	ALA	0	-0.007	-0.021	24.219	-0.009	-0.009	0.000	0.000	0.000	0.000
81	C	79	GLY	0	0.007	0.007	27.280	0.000	0.000	0.000	0.000	0.000	0.000
82	C	80	PRO	0	-0.002	-0.015	29.812	0.002	0.002	0.000	0.000	0.000	0.000
83	C	81	ALA	0	-0.029	0.011	30.053	0.003	0.003	0.000	0.000	0.000	0.000
84	C	82	ASP	-1	-0.883	-0.950	28.093	0.033	0.033	0.000	0.000	0.000	0.000
85	C	83	VAL	0	-0.019	0.003	30.347	-0.006	-0.006	0.000	0.000	0.000	0.000
86	C	84	TYR	0	-0.034	-0.071	25.040	0.004	0.004	0.000	0.000	0.000	0.000
87	C	85	THR	0	-0.044	-0.036	30.678	-0.003	-0.003	0.000	0.000	0.000	0.000
88	C	86	PHE	0	0.055	0.013	30.106	0.004	0.004	0.000	0.000	0.000	0.000
89	C	87	ASN	0	-0.039	0.000	32.348	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	88	PHE	0	0.107	0.053	32.271	0.001	0.001	0.000	0.000	0.000	0.000
91	C	89	SER	0	-0.016	-0.011	35.101	0.000	0.000	0.000	0.000	0.000	0.000
92	C	90	LYS	1	0.887	0.929	36.463	0.005	0.005	0.000	0.000	0.000	0.000
93	C	91	GLU	-1	-0.862	-0.921	31.735	-0.014	-0.014	0.000	0.000	0.000	0.000
94	C	92	SER	0	0.025	0.027	30.963	0.003	0.003	0.000	0.000	0.000	0.000
95	C	93	ARG	1	0.868	0.916	31.139	-0.021	-0.021	0.000	0.000	0.000	0.000
96	C	94	TYR	0	0.055	0.030	25.315	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	95	PHE	0	-0.038	-0.020	28.626	0.008	0.008	0.000	0.000	0.000	0.000
98	C	96	PHE	0	0.048	0.024	25.237	-0.005	-0.005	0.000	0.000	0.000	0.000
99	C	97	PHE	0	-0.056	-0.031	30.297	0.007	0.007	0.000	0.000	0.000	0.000
100	C	98	LYS	1	0.984	0.992	29.639	-0.041	-0.041	0.000	0.000	0.000	0.000
101	C	99	LYS	1	0.911	0.969	32.514	-0.006	-0.006	0.000	0.000	0.000	0.000
102	C	100	ASN	0	0.013	0.005	35.059	-0.003	-0.003	0.000	0.000	0.000	0.000
103	C	101	LEU	0	0.030	0.003	36.783	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	102	LYS	1	0.911	0.943	40.253	-0.019	-0.019	0.000	0.000	0.000	0.000
105	C	103	ASP	-1	-0.892	-0.928	41.557	0.012	0.012	0.000	0.000	0.000	0.000
106	C	104	VAL	0	-0.027	0.014	37.807	0.001	0.001	0.000	0.000	0.000	0.000
107	C	105	SER	0	-0.016	-0.044	36.753	-0.002	-0.002	0.000	0.000	0.000	0.000
108	C	106	PHE	0	0.014	0.015	31.406	0.000	0.000	0.000	0.000	0.000	0.000
109	C	107	ARG	1	0.921	0.950	32.410	-0.027	-0.027	0.000	0.000	0.000	0.000
110	C	108	LEU	0	0.018	0.030	26.658	0.005	0.005	0.000	0.000	0.000	0.000
111	C	109	GLY	0	0.076	0.027	27.373	0.010	0.010	0.000	0.000	0.000	0.000
112	C	110	SER	0	-0.013	-0.034	28.234	-0.012	-0.012	0.000	0.000	0.000	0.000
113	C	111	PHE	0	-0.013	-0.002	24.314	0.009	0.009	0.000	0.000	0.000	0.000
114	C	112	ASN	0	-0.022	-0.013	27.329	-0.012	-0.012	0.000	0.000	0.000	0.000
115	C	113	LEU	0	-0.023	-0.004	24.250	0.006	0.006	0.000	0.000	0.000	0.000
116	C	114	GLU	-1	-0.854	-0.914	25.990	-0.009	-0.009	0.000	0.000	0.000	0.000
117	C	115	LYS	1	0.905	0.953	26.279	0.037	0.037	0.000	0.000	0.000	0.000
118	C	116	VAL	0	-0.022	-0.003	23.240	0.002	0.002	0.000	0.000	0.000	0.000
119	C	117	GLU	-1	-0.911	-0.956	26.179	-0.056	-0.056	0.000	0.000	0.000	0.000
120	C	118	ASN	0	-0.025	-0.013	24.465	0.004	0.004	0.000	0.000	0.000	0.000
121	C	119	PRO	0	0.004	0.005	24.485	-0.012	-0.012	0.000	0.000	0.000	0.000
122	C	120	ALA	0	0.047	0.014	24.786	-0.011	-0.011	0.000	0.000	0.000	0.000
123	C	121	GLU	-1	-0.960	-0.993	20.405	-0.196	-0.196	0.000	0.000	0.000	0.000
124	C	122	VAL	0	0.028	0.018	20.009	-0.024	-0.024	0.000	0.000	0.000	0.000
125	C	123	ILE	0	-0.011	0.001	20.235	-0.021	-0.021	0.000	0.000	0.000	0.000
126	C	124	ARG	1	0.946	0.975	21.311	0.165	0.165	0.000	0.000	0.000	0.000
127	C	125	GLU	-1	-0.819	-0.887	14.639	-0.412	-0.412	0.000	0.000	0.000	0.000
128	C	126	LEU	0	-0.018	0.002	16.435	-0.041	-0.041	0.000	0.000	0.000	0.000
129	C	127	ILE	0	-0.052	-0.052	17.741	-0.018	-0.018	0.000	0.000	0.000	0.000
130	C	128	ASP	-1	-0.898	-0.953	16.201	-0.406	-0.406	0.000	0.000	0.000	0.000
131	C	129	TYR	0	0.012	0.011	9.798	-0.045	-0.045	0.000	0.000	0.000	0.000
132	C	130	ALA	0	-0.072	-0.043	14.358	-0.021	-0.021	0.000	0.000	0.000	0.000
133	C	131	LEU	0	-0.033	-0.029	16.934	0.020	0.020	0.000	0.000	0.000	0.000
134	C	132	ASP	-1	-0.887	-0.924	10.862	-0.807	-0.807	0.000	0.000	0.000	0.000
135	C	1677	ARG	1	0.949	0.970	11.637	0.382	0.382	0.000	0.000	0.000	0.000
136	C	1678	ASN	0	-0.042	-0.014	13.741	0.055	0.055	0.000	0.000	0.000	0.000
137	C	1679	ASN	0	0.003	0.003	15.216	0.071	0.071	0.000	0.000	0.000	0.000
138	C	1680	LEU	0	-0.011	0.005	9.231	0.016	0.016	0.000	0.000	0.000	0.000
139	C	1681	LEU	0	-0.006	-0.024	13.293	0.045	0.045	0.000	0.000	0.000	0.000
140	C	1682	GLN	0	-0.046	-0.020	15.689	0.056	0.056	0.000	0.000	0.000	0.000
141	C	1683	ALA	0	0.044	0.023	14.723	0.027	0.027	0.000	0.000	0.000	0.000
142	C	1684	GLU	-1	-0.924	-0.967	12.479	-0.267	-0.267	0.000	0.000	0.000	0.000
143	C	1685	LEU	0	-0.055	-0.027	15.976	0.039	0.039	0.000	0.000	0.000	0.000
144	C	1686	GLU	-1	-0.969	-0.988	19.697	-0.154	-0.154	0.000	0.000	0.000	0.000
145	C	1687	GLU	-1	-0.897	-0.935	16.625	-0.114	-0.114	0.000	0.000	0.000	0.000
146	C	1688	LEU	0	-0.024	-0.029	17.221	0.025	0.025	0.000	0.000	0.000	0.000
147	C	1689	ARG	1	0.878	0.937	20.594	0.134	0.134	0.000	0.000	0.000	0.000
148	C	1690	ALA	0	0.070	0.050	22.399	0.011	0.011	0.000	0.000	0.000	0.000
149	C	1691	VAL	0	-0.002	-0.004	20.224	0.012	0.012	0.000	0.000	0.000	0.000
150	C	1692	VAL	0	-0.027	0.017	23.593	0.012	0.012	0.000	0.000	0.000	0.000
151	C	1693	GLU	-1	-0.892	-0.943	26.266	-0.061	-0.061	0.000	0.000	0.000	0.000
152	C	1694	GLN	0	-0.023	-0.011	24.007	0.013	0.013	0.000	0.000	0.000	0.000
153	C	1695	THR	0	-0.033	-0.049	25.849	0.008	0.008	0.000	0.000	0.000	0.000
154	C	1696	GLU	-1	-0.856	-0.933	28.457	-0.015	-0.015	0.000	0.000	0.000	0.000
155	C	1697	ARG	1	0.887	0.955	31.107	0.033	0.033	0.000	0.000	0.000	0.000
156	C	1698	SER	0	-0.012	-0.022	30.006	0.003	0.003	0.000	0.000	0.000	0.000
157	C	1699	ARG	1	0.908	0.964	32.534	0.016	0.016	0.000	0.000	0.000	0.000
158	C	1700	LYS	1	0.948	0.968	34.092	0.023	0.023	0.000	0.000	0.000	0.000
159	C	1701	LEU	0	-0.047	-0.011	35.563	0.001	0.001	0.000	0.000	0.000	0.000
160	C	1702	ALA	0	0.061	0.024	35.881	0.001	0.001	0.000	0.000	0.000	0.000
161	C	1703	GLU	-1	-0.948	-0.965	37.752	-0.003	-0.003	0.000	0.000	0.000	0.000
162	C	1704	GLN	0	-0.060	-0.046	39.878	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	1705	GLU	-1	-0.909	-0.943	40.004	-0.003	-0.003	0.000	0.000	0.000	0.000
164	C	1706	LEU	0	-0.016	0.006	41.324	0.002	0.002	0.000	0.000	0.000	0.000
165	C	1707	ILE	0	-0.008	0.007	43.172	0.001	0.001	0.000	0.000	0.000	0.000
166	C	1708	GLU	-1	-0.893	-0.925	45.691	-0.004	-0.004	0.000	0.000	0.000	0.000
167	C	1709	THR	0	-0.044	-0.040	44.441	0.001	0.001	0.000	0.000	0.000	0.000
168	C	1710	SER	0	-0.092	-0.084	46.504	0.001	0.001	0.000	0.000	0.000	0.000
169	C	1711	GLU	-1	-0.895	-0.940	48.079	-0.003	-0.003	0.000	0.000	0.000	0.000
170	C	1712	ARG	1	0.958	0.978	50.090	-0.002	-0.002	0.000	0.000	0.000	0.000
171	C	1713	VAL	0	-0.016	-0.008	48.131	0.001	0.001	0.000	0.000	0.000	0.000
172	C	1714	GLN	0	0.034	0.021	51.436	0.001	0.001	0.000	0.000	0.000	0.000
173	C	1715	LEU	0	-0.017	-0.011	53.877	0.000	0.000	0.000	0.000	0.000	0.000
174	C	1716	LEU	0	-0.030	-0.013	53.240	0.000	0.000	0.000	0.000	0.000	0.000
175	C	1717	HIS	0	0.022	0.001	53.945	0.000	0.000	0.000	0.000	0.000	0.000
176	C	1718	SER	0	-0.016	-0.011	56.455	0.000	0.000	0.000	0.000	0.000	0.000
177	C	1719	GLN	0	0.002	0.000	59.358	0.000	0.000	0.000	0.000	0.000	0.000
178	C	1720	ASN	0	0.009	0.011	57.248	0.000	0.000	0.000	0.000	0.000	0.000
179	C	1721	THR	0	-0.013	-0.009	59.429	0.000	0.000	0.000	0.000	0.000	0.000
180	C	1722	SER	0	-0.011	0.002	61.978	0.000	0.000	0.000	0.000	0.000	0.000
181	C	1723	LEU	0	0.036	0.010	62.823	0.000	0.000	0.000	0.000	0.000	0.000
182	C	1724	ILE	0	-0.026	-0.007	60.587	0.000	0.000	0.000	0.000	0.000	0.000
183	C	1725	ASN	0	-0.006	-0.009	64.997	0.001	0.001	0.000	0.000	0.000	0.000
184	C	1726	GLN	0	-0.014	-0.001	67.814	0.000	0.000	0.000	0.000	0.000	0.000
185	C	1727	LYS	1	0.931	0.978	65.814	-0.009	-0.009	0.000	0.000	0.000	0.000
186	C	1728	LYS	1	0.896	0.951	67.267	-0.009	-0.009	0.000	0.000	0.000	0.000
187	C	1729	LYS	1	0.956	0.975	70.344	-0.004	-0.004	0.000	0.000	0.000	0.000
188	C	1730	MET	0	0.010	0.005	71.889	0.000	0.000	0.000	0.000	0.000	0.000
189	C	1731	ASP	-1	-0.863	-0.937	70.579	0.008	0.008	0.000	0.000	0.000	0.000
190	C	1732	ALA	0	-0.061	-0.027	74.076	0.000	0.000	0.000	0.000	0.000	0.000
191	C	1733	ASP	-1	-0.901	-0.964	76.580	0.005	0.005	0.000	0.000	0.000	0.000
192	C	1734	LEU	0	-0.031	-0.015	75.342	0.000	0.000	0.000	0.000	0.000	0.000
193	C	1735	SER	0	-0.016	-0.012	78.744	0.000	0.000	0.000	0.000	0.000	0.000
194	C	1736	GLN	0	0.008	0.024	80.680	0.000	0.000	0.000	0.000	0.000	0.000
195	C	1737	LEU	0	0.035	0.018	81.926	0.000	0.000	0.000	0.000	0.000	0.000
196	C	1738	GLN	0	-0.040	-0.002	81.656	0.000	0.000	0.000	0.000	0.000	0.000
197	C	1739	THR	0	-0.028	-0.054	83.572	0.000	0.000	0.000	0.000	0.000	0.000
198	C	1740	GLU	-1	-0.902	-0.939	85.984	0.005	0.005	0.000	0.000	0.000	0.000
199	C	1741	VAL	0	-0.061	-0.027	86.450	0.000	0.000	0.000	0.000	0.000	0.000
200	C	1742	GLU	-1	-0.991	-0.996	86.249	0.007	0.007	0.000	0.000	0.000	0.000
201	C	1743	GLU	-1	-0.875	-0.966	89.160	0.006	0.006	0.000	0.000	0.000	0.000
202	C	1744	ALA	0	-0.042	-0.001	91.656	0.000	0.000	0.000	0.000	0.000	0.000
203	C	1745	VAL	0	-0.067	-0.033	91.178	0.000	0.000	0.000	0.000	0.000	0.000
204	C	1746	GLN	0	-0.097	-0.040	90.786	0.000	0.000	0.000	0.000	0.000	0.000
205	C	1747	GLU	-1	-0.921	-0.958	94.892	0.005	0.005	0.000	0.000	0.000	0.000
206	C	1748	CYS	0	-0.141	-0.053	97.765	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:-1:GLY)