FMO DATABASE

FMODB ID: JLV59

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	OptAll
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	-1848663.874136
FMO2-HF: Nuclear repulsion	1767297.06828
FMO2-HF: Total energy	-81366.805856
FMO2-MP2: Total energy	-81606.090317

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.
-2.354	-1.189	0.006	-0.657	-0.515	0.003

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 : 0.030 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	1	GLY	0	0.034	0.024	3.873	1.000	1.697	-0.003	-0.453	-0.241	0.002
4	C	2	GLU	-1	-0.879	-0.914	6.559	0.355	0.355	0.000	0.000	0.000	0.000
5	C	3	ARG	1	0.773	0.849	9.161	0.414	0.414	0.000	0.000	0.000	0.000
6	C	4	LYS	1	0.833	0.947	12.371	0.076	0.076	0.000	0.000	0.000	0.000
7	C	5	ILE	0	0.061	0.035	15.722	0.006	0.006	0.000	0.000	0.000	0.000
8	C	6	SER	0	-0.042	-0.032	18.677	0.008	0.008	0.000	0.000	0.000	0.000
9	C	7	ARG	1	0.945	0.984	22.101	0.038	0.038	0.000	0.000	0.000	0.000
10	C	8	ILE	0	-0.008	0.000	25.669	0.008	0.008	0.000	0.000	0.000	0.000
11	C	9	HIS	0	0.044	0.018	28.327	-0.007	-0.007	0.000	0.000	0.000	0.000
12	C	10	LEU	0	-0.011	0.015	29.961	0.005	0.005	0.000	0.000	0.000	0.000
13	C	11	VAL	0	0.012	-0.015	33.251	0.000	0.000	0.000	0.000	0.000	0.000
14	C	12	SER	0	-0.055	-0.038	35.347	0.001	0.001	0.000	0.000	0.000	0.000
15	C	13	GLU	-1	-0.848	-0.918	34.299	-0.042	-0.042	0.000	0.000	0.000	0.000
16	C	14	PRO	0	-0.035	-0.010	35.372	-0.002	-0.002	0.000	0.000	0.000	0.000
17	C	15	SER	0	-0.031	-0.012	36.727	0.000	0.000	0.000	0.000	0.000	0.000
18	C	16	ILE	0	0.010	0.012	31.984	-0.002	-0.002	0.000	0.000	0.000	0.000
19	C	17	THR	0	-0.067	-0.049	28.235	0.002	0.002	0.000	0.000	0.000	0.000
20	C	18	HIS	0	0.009	0.001	28.136	-0.008	-0.008	0.000	0.000	0.000	0.000
21	C	19	PHE	0	-0.020	-0.015	23.450	0.002	0.002	0.000	0.000	0.000	0.000
22	C	20	LEU	0	-0.001	-0.001	22.012	-0.002	-0.002	0.000	0.000	0.000	0.000
23	C	21	GLN	0	0.064	0.037	16.643	-0.017	-0.017	0.000	0.000	0.000	0.000
24	C	22	VAL	0	-0.014	-0.018	16.904	0.015	0.015	0.000	0.000	0.000	0.000
25	C	23	SER	0	0.013	-0.018	11.675	-0.050	-0.050	0.000	0.000	0.000	0.000
26	C	24	TRP	0	-0.046	-0.038	11.717	-0.025	-0.025	0.000	0.000	0.000	0.000
27	C	25	GLU	-1	-0.859	-0.916	6.313	0.409	0.409	0.000	0.000	0.000	0.000
28	C	26	LYS	1	0.898	0.938	3.583	-2.677	-2.209	0.009	-0.204	-0.274	0.001
29	C	27	THR	0	-0.073	-0.048	9.264	-0.209	-0.209	0.000	0.000	0.000	0.000
30	C	28	LEU	0	0.017	0.008	13.007	-0.037	-0.037	0.000	0.000	0.000	0.000
31	C	29	LYS	1	0.877	0.907	15.545	-0.276	-0.276	0.000	0.000	0.000	0.000
32	C	30	SER	0	0.036	0.026	13.739	-0.016	-0.016	0.000	0.000	0.000	0.000
33	C	31	GLY	0	-0.040	-0.029	15.869	-0.029	-0.029	0.000	0.000	0.000	0.000
34	C	32	PHE	0	-0.036	-0.017	14.728	0.026	0.026	0.000	0.000	0.000	0.000
35	C	33	VAL	0	-0.004	0.002	15.336	0.002	0.002	0.000	0.000	0.000	0.000
36	C	34	ILE	0	-0.035	-0.011	17.277	-0.004	-0.004	0.000	0.000	0.000	0.000
37	C	35	THR	0	0.022	0.001	19.386	-0.010	-0.010	0.000	0.000	0.000	0.000
38	C	36	LEU	0	-0.033	-0.007	21.259	0.003	0.003	0.000	0.000	0.000	0.000
39	C	37	THR	0	-0.005	-0.029	24.032	-0.005	-0.005	0.000	0.000	0.000	0.000
40	C	38	ASP	-1	-0.726	-0.834	26.395	-0.065	-0.065	0.000	0.000	0.000	0.000
41	C	39	GLY	0	0.004	0.014	28.221	0.003	0.003	0.000	0.000	0.000	0.000
42	C	40	HIS	0	-0.041	-0.014	29.168	-0.006	-0.006	0.000	0.000	0.000	0.000
43	C	41	SER	0	-0.080	-0.072	29.643	-0.003	-0.003	0.000	0.000	0.000	0.000
44	C	42	ALA	0	0.035	0.013	24.690	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	43	TRP	0	-0.010	0.007	25.551	0.005	0.005	0.000	0.000	0.000	0.000
46	C	44	THR	0	-0.015	-0.023	19.862	-0.017	-0.017	0.000	0.000	0.000	0.000
47	C	45	GLY	0	0.047	0.031	21.512	0.009	0.009	0.000	0.000	0.000	0.000
48	C	46	THR	0	0.014	0.018	17.837	-0.006	-0.006	0.000	0.000	0.000	0.000
49	C	47	VAL	0	-0.032	-0.009	19.412	0.006	0.006	0.000	0.000	0.000	0.000
50	C	48	SER	0	0.082	0.042	18.638	0.011	0.011	0.000	0.000	0.000	0.000
51	C	49	GLU	-1	-0.718	-0.835	18.345	0.193	0.193	0.000	0.000	0.000	0.000
52	C	50	SER	0	0.024	-0.008	20.088	-0.003	-0.003	0.000	0.000	0.000	0.000
53	C	51	LYS	1	0.898	0.951	23.057	-0.012	-0.012	0.000	0.000	0.000	0.000
54	C	52	ILE	0	0.005	0.019	19.208	-0.003	-0.003	0.000	0.000	0.000	0.000
55	C	53	SER	0	-0.012	-0.011	23.581	0.006	0.006	0.000	0.000	0.000	0.000
56	C	54	GLN	0	0.029	0.033	25.756	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	55	GLU	-1	-0.841	-0.912	26.726	0.024	0.024	0.000	0.000	0.000	0.000
58	C	56	ALA	0	-0.011	-0.007	26.461	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	57	ALA	0	0.003	-0.002	28.500	-0.002	-0.002	0.000	0.000	0.000	0.000
60	C	58	THR	0	-0.042	-0.036	31.346	-0.005	-0.005	0.000	0.000	0.000	0.000
61	C	59	MET	0	-0.075	-0.031	30.495	-0.004	-0.004	0.000	0.000	0.000	0.000
62	C	60	ALA	0	0.007	0.016	33.042	0.000	0.000	0.000	0.000	0.000	0.000
63	C	61	MET	0	-0.056	-0.015	29.737	0.004	0.004	0.000	0.000	0.000	0.000
64	C	62	ASN	0	0.027	0.007	27.047	0.011	0.011	0.000	0.000	0.000	0.000
65	C	63	LYS	1	0.864	0.902	21.511	-0.129	-0.129	0.000	0.000	0.000	0.000
66	C	64	GLY	0	0.026	0.024	22.930	0.006	0.006	0.000	0.000	0.000	0.000
67	C	65	LYS	1	0.961	0.971	23.732	-0.070	-0.070	0.000	0.000	0.000	0.000
68	C	66	TYR	0	0.006	-0.007	24.818	-0.001	-0.001	0.000	0.000	0.000	0.000
69	C	67	VAL	0	0.014	-0.003	19.122	-0.006	-0.006	0.000	0.000	0.000	0.000
70	C	68	GLY	0	0.014	0.009	21.412	0.001	0.001	0.000	0.000	0.000	0.000
71	C	69	GLU	-1	-0.807	-0.888	22.850	0.044	0.044	0.000	0.000	0.000	0.000
72	C	70	LEU	0	0.024	0.013	21.922	-0.010	-0.010	0.000	0.000	0.000	0.000
73	C	71	ARG	1	0.907	0.952	13.760	-0.211	-0.211	0.000	0.000	0.000	0.000
74	C	72	LYS	1	0.822	0.894	20.625	-0.068	-0.068	0.000	0.000	0.000	0.000
75	C	73	ALA	0	0.035	0.035	23.672	-0.009	-0.009	0.000	0.000	0.000	0.000
76	C	74	LEU	0	0.031	0.021	20.936	-0.011	-0.011	0.000	0.000	0.000	0.000
77	C	75	LEU	0	-0.020	-0.003	16.062	-0.015	-0.015	0.000	0.000	0.000	0.000
78	C	76	SER	0	-0.040	-0.047	19.542	0.000	0.000	0.000	0.000	0.000	0.000
79	C	77	GLY	0	-0.018	0.011	21.950	0.005	0.005	0.000	0.000	0.000	0.000
80	C	78	ALA	0	0.020	0.004	25.108	-0.009	-0.009	0.000	0.000	0.000	0.000
81	C	79	GLY	0	0.015	0.006	27.706	0.000	0.000	0.000	0.000	0.000	0.000
82	C	80	PRO	0	0.002	-0.016	30.712	0.002	0.002	0.000	0.000	0.000	0.000
83	C	81	ALA	0	-0.009	0.021	30.951	0.001	0.001	0.000	0.000	0.000	0.000
84	C	82	ASP	-1	-0.802	-0.890	29.122	0.027	0.027	0.000	0.000	0.000	0.000
85	C	83	VAL	0	-0.006	0.003	31.236	-0.004	-0.004	0.000	0.000	0.000	0.000
86	C	84	TYR	0	-0.005	-0.016	26.549	0.001	0.001	0.000	0.000	0.000	0.000
87	C	85	THR	0	0.020	0.001	31.328	-0.002	-0.002	0.000	0.000	0.000	0.000
88	C	86	PHE	0	0.014	0.011	30.753	0.001	0.001	0.000	0.000	0.000	0.000
89	C	87	ASN	0	-0.041	-0.004	32.861	0.001	0.001	0.000	0.000	0.000	0.000
90	C	88	PHE	0	0.131	0.053	32.646	0.000	0.000	0.000	0.000	0.000	0.000
91	C	89	SER	0	-0.005	-0.004	35.549	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	90	LYS	1	0.860	0.915	36.741	0.020	0.020	0.000	0.000	0.000	0.000
93	C	91	GLU	-1	-0.830	-0.901	31.193	-0.040	-0.040	0.000	0.000	0.000	0.000
94	C	92	SER	0	0.081	0.060	30.777	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	93	ARG	1	0.887	0.932	30.909	0.003	0.003	0.000	0.000	0.000	0.000
96	C	94	TYR	0	0.057	0.039	26.146	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	95	PHE	0	-0.030	-0.025	29.012	0.006	0.006	0.000	0.000	0.000	0.000
98	C	96	PHE	0	0.030	0.013	25.891	-0.003	-0.003	0.000	0.000	0.000	0.000
99	C	97	PHE	0	-0.017	-0.022	31.100	0.005	0.005	0.000	0.000	0.000	0.000
100	C	98	LYS	1	0.770	0.874	28.485	-0.033	-0.033	0.000	0.000	0.000	0.000
101	C	99	LYS	1	0.830	0.912	33.500	-0.005	-0.005	0.000	0.000	0.000	0.000
102	C	100	ASN	0	0.010	0.004	35.651	0.000	0.000	0.000	0.000	0.000	0.000
103	C	101	LEU	0	0.048	0.005	37.965	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	102	LYS	1	0.894	0.932	41.361	-0.017	-0.017	0.000	0.000	0.000	0.000
105	C	103	ASP	-1	-0.798	-0.871	42.067	0.007	0.007	0.000	0.000	0.000	0.000
106	C	104	VAL	0	0.006	0.036	38.809	0.000	0.000	0.000	0.000	0.000	0.000
107	C	105	SER	0	-0.010	-0.035	37.729	-0.002	-0.002	0.000	0.000	0.000	0.000
108	C	106	PHE	0	-0.017	0.002	31.978	0.000	0.000	0.000	0.000	0.000	0.000
109	C	107	ARG	1	0.885	0.956	32.542	-0.007	-0.007	0.000	0.000	0.000	0.000
110	C	108	LEU	0	0.015	0.014	27.580	0.003	0.003	0.000	0.000	0.000	0.000
111	C	109	GLY	0	0.062	0.034	27.970	0.007	0.007	0.000	0.000	0.000	0.000
112	C	110	SER	0	-0.055	-0.052	28.717	-0.007	-0.007	0.000	0.000	0.000	0.000
113	C	111	PHE	0	0.034	0.020	24.013	0.001	0.001	0.000	0.000	0.000	0.000
114	C	112	ASN	0	-0.012	-0.016	27.036	-0.006	-0.006	0.000	0.000	0.000	0.000
115	C	113	LEU	0	-0.066	-0.030	24.649	0.001	0.001	0.000	0.000	0.000	0.000
116	C	114	GLU	-1	-0.884	-0.930	26.113	-0.040	-0.040	0.000	0.000	0.000	0.000
117	C	115	LYS	1	0.858	0.921	26.639	0.052	0.052	0.000	0.000	0.000	0.000
118	C	116	VAL	0	-0.005	0.004	23.297	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	117	GLU	-1	-0.926	-0.964	26.379	-0.077	-0.077	0.000	0.000	0.000	0.000
120	C	118	ASN	0	-0.042	-0.027	25.204	0.006	0.006	0.000	0.000	0.000	0.000
121	C	119	PRO	0	0.011	0.007	24.934	-0.012	-0.012	0.000	0.000	0.000	0.000
122	C	120	ALA	0	0.041	0.014	25.038	-0.008	-0.008	0.000	0.000	0.000	0.000
123	C	121	GLU	-1	-0.801	-0.875	20.903	-0.178	-0.178	0.000	0.000	0.000	0.000
124	C	122	VAL	0	-0.009	0.000	20.428	-0.020	-0.020	0.000	0.000	0.000	0.000
125	C	123	ILE	0	-0.022	-0.010	20.593	-0.014	-0.014	0.000	0.000	0.000	0.000
126	C	124	ARG	1	0.858	0.905	21.118	0.152	0.152	0.000	0.000	0.000	0.000
127	C	125	GLU	-1	-0.793	-0.856	14.231	-0.396	-0.396	0.000	0.000	0.000	0.000
128	C	126	LEU	0	-0.014	-0.004	16.633	-0.028	-0.028	0.000	0.000	0.000	0.000
129	C	127	ILE	0	-0.035	-0.024	18.084	-0.003	-0.003	0.000	0.000	0.000	0.000
130	C	128	ASP	-1	-0.907	-0.949	16.059	-0.320	-0.320	0.000	0.000	0.000	0.000
131	C	129	TYR	0	0.043	0.017	9.835	0.064	0.064	0.000	0.000	0.000	0.000
132	C	130	ALA	0	-0.071	-0.041	14.472	-0.006	-0.006	0.000	0.000	0.000	0.000
133	C	131	LEU	0	-0.010	-0.008	17.130	0.019	0.019	0.000	0.000	0.000	0.000
134	C	132	ASP	-1	-0.916	-0.952	10.957	-0.562	-0.562	0.000	0.000	0.000	0.000
135	C	1677	ARG	1	0.959	0.975	11.903	0.268	0.268	0.000	0.000	0.000	0.000
136	C	1678	ASN	0	-0.046	-0.020	13.953	0.037	0.037	0.000	0.000	0.000	0.000
137	C	1679	ASN	0	-0.012	-0.003	15.716	0.050	0.050	0.000	0.000	0.000	0.000
138	C	1680	LEU	0	-0.019	0.004	9.487	0.020	0.020	0.000	0.000	0.000	0.000
139	C	1681	LEU	0	0.027	0.002	13.544	0.037	0.037	0.000	0.000	0.000	0.000
140	C	1682	GLN	0	-0.052	-0.016	15.840	0.038	0.038	0.000	0.000	0.000	0.000
141	C	1683	ALA	0	0.039	0.018	15.258	0.019	0.019	0.000	0.000	0.000	0.000
142	C	1684	GLU	-1	-0.915	-0.966	12.402	-0.109	-0.109	0.000	0.000	0.000	0.000
143	C	1685	LEU	0	-0.044	-0.035	15.946	0.026	0.026	0.000	0.000	0.000	0.000
144	C	1686	GLU	-1	-0.917	-0.948	19.370	-0.068	-0.068	0.000	0.000	0.000	0.000
145	C	1687	GLU	-1	-0.891	-0.940	16.642	-0.007	-0.007	0.000	0.000	0.000	0.000
146	C	1688	LEU	0	-0.027	-0.029	17.506	0.014	0.014	0.000	0.000	0.000	0.000
147	C	1689	ARG	1	0.809	0.905	20.642	0.061	0.061	0.000	0.000	0.000	0.000
148	C	1690	ALA	0	0.074	0.048	22.409	0.006	0.006	0.000	0.000	0.000	0.000
149	C	1691	VAL	0	-0.006	-0.007	19.893	0.006	0.006	0.000	0.000	0.000	0.000
150	C	1692	VAL	0	-0.014	0.008	23.271	0.006	0.006	0.000	0.000	0.000	0.000
151	C	1693	GLU	-1	-0.922	-0.962	26.083	-0.012	-0.012	0.000	0.000	0.000	0.000
152	C	1694	GLN	0	-0.017	-0.005	23.325	0.006	0.006	0.000	0.000	0.000	0.000
153	C	1695	THR	0	-0.022	-0.014	25.743	0.005	0.005	0.000	0.000	0.000	0.000
154	C	1696	GLU	-1	-0.824	-0.909	28.290	0.016	0.016	0.000	0.000	0.000	0.000
155	C	1697	ARG	1	0.890	0.953	31.173	-0.003	-0.003	0.000	0.000	0.000	0.000
156	C	1698	SER	0	-0.024	-0.028	29.653	0.000	0.000	0.000	0.000	0.000	0.000
157	C	1699	ARG	1	0.748	0.841	32.219	-0.016	-0.016	0.000	0.000	0.000	0.000
158	C	1700	LYS	1	0.939	0.954	33.890	-0.007	-0.007	0.000	0.000	0.000	0.000
159	C	1701	LEU	0	-0.040	0.002	35.164	-0.001	-0.001	0.000	0.000	0.000	0.000
160	C	1702	ALA	0	0.076	0.031	35.567	0.000	0.000	0.000	0.000	0.000	0.000
161	C	1703	GLU	-1	-0.869	-0.907	37.497	0.017	0.017	0.000	0.000	0.000	0.000
162	C	1704	GLN	0	-0.024	-0.023	39.610	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	1705	GLU	-1	-0.918	-0.953	38.994	0.018	0.018	0.000	0.000	0.000	0.000
164	C	1706	LEU	0	-0.015	0.004	41.041	0.000	0.000	0.000	0.000	0.000	0.000
165	C	1707	ILE	0	0.018	0.015	42.927	0.000	0.000	0.000	0.000	0.000	0.000
166	C	1708	GLU	-1	-0.903	-0.940	45.871	0.012	0.012	0.000	0.000	0.000	0.000
167	C	1709	THR	0	-0.051	-0.038	44.181	0.000	0.000	0.000	0.000	0.000	0.000
168	C	1710	SER	0	-0.063	-0.049	46.478	0.000	0.000	0.000	0.000	0.000	0.000
169	C	1711	GLU	-1	-0.905	-0.946	48.095	0.011	0.011	0.000	0.000	0.000	0.000
170	C	1712	ARG	1	0.956	0.977	49.583	-0.015	-0.015	0.000	0.000	0.000	0.000
171	C	1713	VAL	0	-0.013	-0.015	48.103	0.000	0.000	0.000	0.000	0.000	0.000
172	C	1714	GLN	0	0.026	0.017	51.295	0.001	0.001	0.000	0.000	0.000	0.000
173	C	1715	LEU	0	-0.023	-0.010	53.782	0.000	0.000	0.000	0.000	0.000	0.000
174	C	1716	LEU	0	-0.001	0.006	53.040	0.000	0.000	0.000	0.000	0.000	0.000
175	C	1717	HIS	0	0.053	0.015	54.347	0.000	0.000	0.000	0.000	0.000	0.000
176	C	1718	SER	0	-0.015	0.011	56.372	0.000	0.000	0.000	0.000	0.000	0.000
177	C	1719	GLN	0	-0.004	-0.005	59.280	0.000	0.000	0.000	0.000	0.000	0.000
178	C	1720	ASN	0	-0.010	-0.013	57.133	0.000	0.000	0.000	0.000	0.000	0.000
179	C	1721	THR	0	-0.017	-0.024	59.137	0.000	0.000	0.000	0.000	0.000	0.000
180	C	1722	SER	0	-0.010	0.008	61.649	0.000	0.000	0.000	0.000	0.000	0.000
181	C	1723	LEU	0	0.020	0.000	62.508	0.000	0.000	0.000	0.000	0.000	0.000
182	C	1724	ILE	0	-0.021	-0.001	60.144	0.000	0.000	0.000	0.000	0.000	0.000
183	C	1725	ASN	0	-0.007	-0.011	64.660	0.000	0.000	0.000	0.000	0.000	0.000
184	C	1726	GLN	0	-0.037	-0.012	67.386	0.000	0.000	0.000	0.000	0.000	0.000
185	C	1727	LYS	1	0.894	0.929	66.346	-0.014	-0.014	0.000	0.000	0.000	0.000
186	C	1728	LYS	1	0.790	0.877	67.384	-0.014	-0.014	0.000	0.000	0.000	0.000
187	C	1729	LYS	1	0.928	0.978	70.061	-0.010	-0.010	0.000	0.000	0.000	0.000
188	C	1730	MET	0	0.016	0.010	72.229	0.000	0.000	0.000	0.000	0.000	0.000
189	C	1731	ASP	-1	-0.781	-0.864	70.358	0.013	0.013	0.000	0.000	0.000	0.000
190	C	1732	ALA	0	-0.033	-0.010	73.886	0.000	0.000	0.000	0.000	0.000	0.000
191	C	1733	ASP	-1	-0.833	-0.938	76.689	0.010	0.010	0.000	0.000	0.000	0.000
192	C	1734	LEU	0	-0.021	-0.019	74.747	0.000	0.000	0.000	0.000	0.000	0.000
193	C	1735	SER	0	-0.021	0.005	78.480	0.000	0.000	0.000	0.000	0.000	0.000
194	C	1736	GLN	0	-0.052	-0.013	80.103	0.000	0.000	0.000	0.000	0.000	0.000
195	C	1737	LEU	0	0.012	0.000	81.812	0.000	0.000	0.000	0.000	0.000	0.000
196	C	1738	GLN	0	-0.067	-0.034	81.465	0.000	0.000	0.000	0.000	0.000	0.000
197	C	1739	THR	0	-0.005	-0.032	83.463	0.000	0.000	0.000	0.000	0.000	0.000
198	C	1740	GLU	-1	-0.875	-0.920	85.771	0.008	0.008	0.000	0.000	0.000	0.000
199	C	1741	VAL	0	-0.051	-0.025	86.361	0.000	0.000	0.000	0.000	0.000	0.000
200	C	1742	GLU	-1	-0.930	-0.957	85.323	0.010	0.010	0.000	0.000	0.000	0.000
201	C	1743	GLU	-1	-0.856	-0.936	88.784	0.009	0.009	0.000	0.000	0.000	0.000
202	C	1744	ALA	0	-0.024	-0.009	91.427	0.000	0.000	0.000	0.000	0.000	0.000
203	C	1745	VAL	0	-0.063	-0.023	90.959	0.000	0.000	0.000	0.000	0.000	0.000
204	C	1746	GLN	0	-0.100	-0.062	91.654	0.000	0.000	0.000	0.000	0.000	0.000
205	C	1747	GLU	-1	-0.995	-0.977	94.817	0.007	0.007	0.000	0.000	0.000	0.000
206	C	1748	CYS	0	-0.124	-0.057	97.322	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)