FMO DATABASE

FMODB ID: 379GL

Calculation Name: 5CHX-A-Xray372

Preferred Name: Cardiac myosin

Target Type: PROTEIN COMPLEX

Ligand Name: n-dimethyl-lysine

ligand 3-letter code: MLY

PDB ID: 5CHX

Chain ID: A

ChEMBL ID: CHEMBL3831286

UniProt ID: P12883

Base Structure: X-ray

Registration Date: 2023-09-26

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge	MLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1931260.717079
FMO2-HF: Nuclear repulsion	1845249.753416
FMO2-HF: Total energy	-86010.963663
FMO2-MP2: Total energy	-86260.225523

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.
-5.77	-3.391	0.005	-1.314	-1.068	0.003

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 : -0.022 / 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	2	GLU	-1	-0.903	-0.943	3.444	-0.999	1.401	0.006	-1.299	-1.106	0.003
4	A	3	ARG	1	0.795	0.830	6.175	1.378	1.378	0.000	0.000	0.000	0.000
5	A	4	MLY	1	0.861	0.960	9.595	0.374	0.374	0.000	0.000	0.000	0.000
6	A	5	ILE	0	0.018	0.007	13.028	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	6	SER	0	-0.032	-0.013	15.894	0.058	0.058	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.942	0.974	19.303	0.158	0.158	0.000	0.000	0.000	0.000
9	A	8	ILE	0	-0.012	-0.001	22.824	0.017	0.017	0.000	0.000	0.000	0.000
10	A	9	HIS	0	0.029	0.012	25.372	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.007	0.012	27.071	0.002	0.002	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.015	0.000	30.339	0.008	0.008	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.021	-0.014	33.446	0.006	0.006	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.932	-0.976	31.980	-0.150	-0.150	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.029	0.015	32.534	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.034	-0.015	33.729	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.007	0.003	29.653	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.059	-0.026	25.728	0.002	0.002	0.000	0.000	0.000	0.000
19	A	18	HIS	0	-0.029	-0.018	25.154	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	19	PHE	0	-0.013	-0.018	20.164	0.015	0.015	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.021	0.016	19.167	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	21	GLN	0	0.031	0.016	13.554	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.017	0.010	13.906	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	23	SER	0	0.037	0.009	8.937	0.013	0.013	0.000	0.000	0.000	0.000
25	A	24	TRP	0	-0.063	-0.044	8.684	-0.085	-0.085	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.888	-0.939	4.575	-3.336	-3.357	-0.001	-0.015	0.038	0.000
27	A	26	MLY	1	0.925	0.963	5.673	0.171	0.171	0.000	0.000	0.000	0.000
28	A	27	THR	0	0.013	0.002	7.741	0.044	0.044	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.040	0.017	11.221	-0.109	-0.109	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.869	-0.941	13.583	0.039	0.039	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.014	-0.010	11.096	0.039	0.039	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.012	0.017	13.082	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	32	PHE	0	-0.070	-0.044	11.767	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	33	VAL	0	0.006	0.017	11.625	0.057	0.057	0.000	0.000	0.000	0.000
35	A	34	ILE	0	-0.003	-0.012	13.756	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	35	THR	0	0.035	0.025	16.199	0.024	0.024	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.017	0.013	18.324	0.017	0.017	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.020	-0.034	20.390	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.748	-0.870	22.989	-0.229	-0.229	0.000	0.000	0.000	0.000
40	A	39	GLY	0	-0.039	-0.030	24.524	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	40	HIS	0	-0.047	-0.013	26.057	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.051	-0.038	25.776	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.021	0.003	20.760	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	43	TRP	0	-0.014	-0.002	22.250	0.016	0.016	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.004	-0.030	16.281	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.046	0.032	18.556	0.035	0.035	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.052	-0.033	14.389	-0.106	-0.106	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.011	0.017	16.005	0.055	0.055	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.035	-0.055	15.666	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.863	-0.950	15.430	0.002	0.002	0.000	0.000	0.000	0.000
51	A	50	SER	0	-0.055	-0.029	17.105	0.038	0.038	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.789	-0.861	19.752	-0.243	-0.243	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.017	0.004	16.731	0.013	0.013	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.075	-0.063	20.292	0.030	0.030	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.070	-0.036	22.543	0.014	0.014	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.846	-0.927	24.113	-0.114	-0.114	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.083	-0.044	24.374	0.009	0.009	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.958	-0.979	26.303	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.866	-0.916	28.584	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	59	MET	0	-0.098	-0.036	28.844	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.059	-0.015	31.240	0.006	0.006	0.000	0.000	0.000	0.000
62	A	61	MET	0	-0.066	-0.019	27.106	0.005	0.005	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.845	-0.930	25.557	0.056	0.056	0.000	0.000	0.000	0.000
64	A	63	MLY	1	0.954	0.964	20.031	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.038	0.021	21.713	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	65	MLY	1	0.854	0.917	22.332	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	66	TYR	0	0.035	-0.002	22.492	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.035	0.014	17.494	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.017	-0.010	19.753	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.783	-0.871	21.518	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	70	LEU	0	0.027	0.030	19.148	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.909	0.955	13.005	-0.167	-0.167	0.000	0.000	0.000	0.000
73	A	72	MLY	1	0.841	0.934	18.920	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	73	ALA	0	0.000	0.007	21.912	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	74	LEU	0	0.004	-0.003	18.679	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.024	-0.004	14.258	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.040	-0.023	17.635	0.009	0.009	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.008	0.006	20.333	0.011	0.011	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.032	-0.013	20.979	0.021	0.021	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.002	-0.007	24.809	0.004	0.004	0.000	0.000	0.000	0.000
81	A	80	PRO	0	-0.010	0.002	26.813	0.000	0.000	0.000	0.000	0.000	0.000
82	A	81	ALA	0	-0.036	-0.043	26.464	0.003	0.003	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.906	-0.942	28.406	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.002	0.017	28.886	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	84	TYR	0	-0.019	-0.039	26.121	0.004	0.004	0.000	0.000	0.000	0.000
86	A	85	THR	0	0.021	0.031	28.632	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.029	0.006	23.939	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	87	ASN	0	-0.026	-0.010	28.598	0.011	0.011	0.000	0.000	0.000	0.000
89	A	88	PHE	0	0.046	0.006	26.376	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	89	SER	0	0.004	0.036	29.743	0.009	0.009	0.000	0.000	0.000	0.000
91	A	90	MLY	1	0.880	0.948	29.998	0.180	0.180	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.919	-0.967	30.949	-0.160	-0.160	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.040	-0.032	32.028	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	93	CYS	0	-0.030	-0.002	26.789	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	94	TYR	0	0.017	0.027	26.935	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	95	PHE	0	0.006	-0.006	23.741	0.004	0.004	0.000	0.000	0.000	0.000
97	A	96	PHE	0	-0.005	-0.010	26.559	0.002	0.002	0.000	0.000	0.000	0.000
98	A	97	PHE	0	0.018	0.007	23.030	0.000	0.000	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.845	-0.930	28.088	-0.084	-0.084	0.000	0.000	0.000	0.000
100	A	99	MLY	1	0.814	0.904	28.388	0.029	0.029	0.000	0.000	0.000	0.000
101	A	100	ASN	0	-0.046	-0.051	30.750	0.005	0.005	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.039	-0.012	33.529	0.005	0.005	0.000	0.000	0.000	0.000
103	A	102	MLY	1	0.888	0.922	36.055	0.017	0.017	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.877	-0.947	39.016	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.028	0.009	38.244	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	105	SER	0	0.002	0.006	34.896	0.002	0.002	0.000	0.000	0.000	0.000
107	A	106	PHE	0	-0.006	-0.007	30.424	0.005	0.005	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.948	0.985	29.804	0.107	0.107	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.053	-0.019	25.172	0.008	0.008	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.105	0.045	25.004	0.003	0.003	0.000	0.000	0.000	0.000
111	A	110	SER	0	-0.092	-0.043	25.238	0.002	0.002	0.000	0.000	0.000	0.000
112	A	111	PHE	0	0.043	0.011	20.987	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	112	ASN	0	0.023	0.018	23.922	0.020	0.020	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.062	-0.032	20.742	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.871	-0.934	22.006	-0.298	-0.298	0.000	0.000	0.000	0.000
116	A	115	MLY	1	0.900	0.951	22.376	0.204	0.204	0.000	0.000	0.000	0.000
117	A	116	VAL	0	0.031	0.021	19.188	0.004	0.004	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.923	-0.964	22.429	-0.336	-0.336	0.000	0.000	0.000	0.000
119	A	118	ASN	0	-0.068	-0.044	18.205	0.027	0.027	0.000	0.000	0.000	0.000
120	A	119	PRO	0	0.056	0.026	20.682	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.014	0.000	20.974	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.891	-0.937	17.332	-0.488	-0.488	0.000	0.000	0.000	0.000
123	A	122	VAL	0	0.058	0.026	16.134	-0.059	-0.059	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.001	0.006	16.640	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.880	0.935	18.248	0.416	0.416	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.796	-0.844	10.564	-1.360	-1.360	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.041	0.026	13.621	-0.050	-0.050	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.007	-0.011	15.256	0.019	0.019	0.000	0.000	0.000	0.000
129	A	128	CYS	0	-0.040	-0.030	14.079	0.064	0.064	0.000	0.000	0.000	0.000
130	A	129	TYR	0	0.082	0.055	7.762	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	130	CYS	0	-0.052	-0.024	12.639	0.073	0.073	0.000	0.000	0.000	0.000
132	A	131	LEU	0	-0.030	-0.011	15.311	0.072	0.072	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.868	-0.931	11.852	-0.552	-0.552	0.000	0.000	0.000	0.000
134	A	133	THR	0	-0.028	-0.024	11.930	0.074	0.074	0.000	0.000	0.000	0.000
135	A	134	THR	0	-0.096	-0.064	13.119	0.100	0.100	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.022	0.014	15.600	0.053	0.053	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.930	-0.963	9.861	-0.221	-0.221	0.000	0.000	0.000	0.000
138	A	137	ASN	0	-0.039	-0.033	14.462	0.106	0.106	0.000	0.000	0.000	0.000
139	A	138	GLN	0	-0.040	-0.007	16.567	0.016	0.016	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.057	0.035	16.789	0.025	0.025	0.000	0.000	0.000	0.000
141	A	140	MLY	1	0.885	0.939	12.338	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	141	ASN	0	-0.013	-0.015	18.258	0.031	0.031	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.882	-0.934	21.433	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	143	HIS	0	-0.028	-0.033	20.211	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	1590	HIS	0	0.006	-0.004	18.823	0.008	0.008	0.000	0.000	0.000	0.000
146	A	1591	LEU	0	0.011	0.001	23.403	0.001	0.001	0.000	0.000	0.000	0.000
147	A	1592	ARG	1	0.941	0.992	21.698	-0.073	-0.073	0.000	0.000	0.000	0.000
148	A	1593	VAL	0	-0.026	-0.005	23.518	0.003	0.003	0.000	0.000	0.000	0.000
149	A	1594	VAL	0	0.004	-0.005	26.726	0.001	0.001	0.000	0.000	0.000	0.000
150	A	1595	ASP	-1	-0.906	-0.939	29.088	0.053	0.053	0.000	0.000	0.000	0.000
151	A	1596	SER	0	0.021	0.019	29.691	0.002	0.002	0.000	0.000	0.000	0.000
152	A	1597	LEU	0	-0.019	-0.022	28.153	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1598	GLN	0	-0.021	-0.020	32.109	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	1599	THR	0	0.002	0.010	34.660	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	1600	SER	0	-0.025	-0.023	34.058	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	1601	LEU	0	0.016	0.005	35.234	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	1602	ASP	-1	-0.832	-0.867	37.976	0.042	0.042	0.000	0.000	0.000	0.000
158	A	1603	ALA	0	0.014	0.005	39.934	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	1604	GLU	-1	-0.908	-0.959	38.998	0.073	0.073	0.000	0.000	0.000	0.000
160	A	1605	THR	0	-0.058	-0.029	41.836	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	1606	ARG	1	0.782	0.847	43.928	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	1607	SER	0	0.036	0.027	44.969	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	1608	ARG	1	0.930	0.971	43.761	-0.054	-0.054	0.000	0.000	0.000	0.000
164	A	1609	ASN	0	-0.014	-0.027	47.432	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	1610	GLU	-1	-0.874	-0.921	49.478	0.038	0.038	0.000	0.000	0.000	0.000
166	A	1611	ALA	0	0.020	0.007	50.195	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	1612	LEU	0	-0.005	0.001	50.698	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	1613	ARG	1	0.827	0.904	53.472	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	1614	VAL	0	0.008	0.001	55.076	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	1615	MLY	1	0.854	0.920	54.519	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	1616	MLY	1	0.981	0.985	57.090	-0.031	-0.031	0.000	0.000	0.000	0.000
172	A	1617	MLY	1	0.838	0.910	59.749	-0.033	-0.033	0.000	0.000	0.000	0.000
173	A	1618	MET	0	0.001	0.001	57.523	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1619	GLU	-1	-0.811	-0.886	58.956	0.039	0.039	0.000	0.000	0.000	0.000
175	A	1620	GLY	0	-0.004	0.003	62.811	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	1621	ASP	-1	-0.824	-0.907	64.394	0.031	0.031	0.000	0.000	0.000	0.000
177	A	1622	LEU	0	-0.010	0.000	63.729	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	1623	ASN	0	0.029	0.011	66.643	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	1624	GLU	-1	-0.882	-0.929	68.787	0.024	0.024	0.000	0.000	0.000	0.000
180	A	1625	MET	0	-0.021	-0.022	67.229	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	1626	GLU	-1	-0.920	-0.946	68.463	0.031	0.031	0.000	0.000	0.000	0.000
182	A	1627	ILE	0	-0.030	-0.017	72.361	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	1628	GLN	0	-0.085	-0.056	74.414	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	1629	LEU	0	-0.004	0.001	73.639	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	1630	SER	0	-0.040	-0.011	76.498	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	1631	HIS	0	-0.016	-0.020	78.272	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	1632	ALA	0	0.036	0.021	79.696	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	1633	ASN	0	0.005	-0.007	77.735	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	1634	ARG	1	0.948	0.971	81.825	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	1635	MET	0	-0.007	0.005	84.303	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1636	ALA	0	-0.010	0.005	84.700	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1637	ALA	0	0.015	0.004	85.632	0.000	0.000	0.000	0.000	0.000	0.000
193	A	1638	GLU	-1	-0.811	-0.892	87.498	0.018	0.018	0.000	0.000	0.000	0.000
194	A	1639	ALA	0	0.033	0.012	89.823	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	1640	GLN	0	0.003	-0.008	88.810	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1641	MLY	1	0.817	0.904	88.454	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	1642	GLN	0	0.000	0.008	93.749	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1643	VAL	0	0.019	0.004	93.556	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1644	MLY	1	0.959	0.985	94.672	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	1645	SER	0	-0.032	-0.027	97.151	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1646	LEU	0	0.014	0.007	98.414	0.000	0.000	0.000	0.000	0.000	0.000
202	A	1647	GLN	0	-0.004	-0.003	96.341	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1648	SER	0	-0.030	-0.024	101.314	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1649	LEU	0	0.036	0.023	103.192	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1650	LEU	0	-0.022	0.013	103.630	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1651	MLY	1	0.934	0.971	100.007	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	1652	ASP	-1	-0.870	-0.939	106.935	0.014	0.014	0.000	0.000	0.000	0.000
208	A	1653	THR	0	-0.054	-0.036	109.085	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1654	GLN	0	-0.033	-0.037	106.691	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1655	ILE	0	-0.036	-0.003	110.320	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1656	GLN	0	-0.080	-0.034	112.730	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1657	LEU	0	-0.053	-0.012	114.030	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)