FMO DATABASE

FMODB ID: J2LK9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1929415.688735
FMO2-HF: Nuclear repulsion	1843405.630618
FMO2-HF: Total energy	-86010.058117
FMO2-MP2: Total energy	-86259.263224

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.
-7.18	-5.173	-0.001	-1.083	-0.921	0

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 : -0.025 / q_NPA : -0.031

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].
3	A	2	GLU	-1	-0.952	-0.972	3.405	-6.394	-4.331	0.001	-1.068	-0.995
4	A	3	ARG	1	0.807	0.860	5.789	2.484	2.484	0.000	0.000	0.000
5	A	4	MLY	1	0.886	0.966	9.521	0.588	0.588	0.000	0.000	0.000
6	A	5	ILE	0	0.015	0.011	12.951	0.051	0.051	0.000	0.000	0.000
7	A	6	SER	0	-0.029	-0.019	16.019	0.007	0.007	0.000	0.000	0.000
8	A	7	ARG	1	0.946	0.979	19.327	0.328	0.328	0.000	0.000	0.000
9	A	8	ILE	0	-0.013	-0.005	22.641	0.014	0.014	0.000	0.000	0.000
10	A	9	HIS	0	0.012	0.007	25.303	-0.010	-0.010	0.000	0.000	0.000
11	A	10	LEU	0	-0.002	0.003	27.068	0.005	0.005	0.000	0.000	0.000
12	A	11	VAL	0	0.013	0.004	30.191	0.005	0.005	0.000	0.000	0.000
13	A	12	SER	0	-0.050	-0.029	33.351	0.003	0.003	0.000	0.000	0.000
14	A	13	GLU	-1	-0.944	-0.978	32.065	-0.148	-0.148	0.000	0.000	0.000
15	A	14	PRO	0	0.022	0.012	32.620	-0.011	-0.011	0.000	0.000	0.000
16	A	15	SER	0	-0.054	-0.025	33.841	-0.008	-0.008	0.000	0.000	0.000
17	A	16	ILE	0	0.010	0.010	29.749	-0.008	-0.008	0.000	0.000	0.000
18	A	17	THR	0	-0.049	-0.013	25.858	0.000	0.000	0.000	0.000	0.000
19	A	18	HIS	0	-0.016	-0.010	24.997	-0.003	-0.003	0.000	0.000	0.000
20	A	19	PHE	0	-0.012	-0.021	20.245	-0.002	-0.002	0.000	0.000	0.000
21	A	20	LEU	0	0.012	0.012	19.110	0.016	0.016	0.000	0.000	0.000
22	A	21	GLN	0	0.031	0.014	13.593	-0.098	-0.098	0.000	0.000	0.000
23	A	22	VAL	0	0.025	0.013	13.211	0.047	0.047	0.000	0.000	0.000
24	A	23	SER	0	-0.009	-0.009	8.948	-0.161	-0.161	0.000	0.000	0.000
25	A	24	TRP	0	0.018	-0.005	8.092	0.153	0.153	0.000	0.000	0.000
26	A	25	GLU	-1	-0.879	-0.932	5.021	1.881	1.836	-0.001	-0.009	0.056
27	A	26	MLY	1	0.935	0.971	4.986	-2.342	-2.353	-0.001	-0.006	0.018
28	A	27	THR	0	-0.012	-0.018	7.144	-0.487	-0.487	0.000	0.000	0.000
29	A	28	LEU	0	0.029	0.013	10.431	0.032	0.032	0.000	0.000	0.000
30	A	29	GLU	-1	-0.924	-0.979	12.732	0.285	0.285	0.000	0.000	0.000
31	A	30	SER	0	-0.008	-0.005	11.100	0.089	0.089	0.000	0.000	0.000
32	A	31	GLY	0	0.023	0.021	13.506	0.051	0.051	0.000	0.000	0.000
33	A	32	PHE	0	-0.069	-0.045	11.963	0.015	0.015	0.000	0.000	0.000
34	A	33	VAL	0	0.022	0.029	11.248	0.047	0.047	0.000	0.000	0.000
35	A	34	ILE	0	-0.011	-0.022	13.561	-0.090	-0.090	0.000	0.000	0.000
36	A	35	THR	0	0.003	-0.019	16.394	0.015	0.015	0.000	0.000	0.000
37	A	36	LEU	0	-0.030	-0.005	18.101	-0.016	-0.016	0.000	0.000	0.000
38	A	37	THR	0	-0.085	-0.098	20.520	0.005	0.005	0.000	0.000	0.000
39	A	38	ASP	-1	-0.740	-0.858	22.976	-0.249	-0.249	0.000	0.000	0.000
40	A	39	GLY	0	-0.013	0.018	24.510	-0.027	-0.027	0.000	0.000	0.000
41	A	40	HIS	0	-0.063	-0.015	26.044	-0.010	-0.010	0.000	0.000	0.000
42	A	41	SER	0	-0.046	-0.046	25.747	0.007	0.007	0.000	0.000	0.000
43	A	42	ALA	0	0.028	0.011	20.606	-0.019	-0.019	0.000	0.000	0.000
44	A	43	TRP	0	-0.016	-0.003	22.089	0.019	0.019	0.000	0.000	0.000
45	A	44	THR	0	0.023	0.021	16.119	-0.058	-0.058	0.000	0.000	0.000
46	A	45	GLY	0	0.032	0.030	18.285	0.036	0.036	0.000	0.000	0.000
47	A	46	THR	0	-0.052	-0.032	14.278	-0.072	-0.072	0.000	0.000	0.000
48	A	47	VAL	0	-0.017	0.014	15.972	0.024	0.024	0.000	0.000	0.000
49	A	48	SER	0	-0.003	-0.030	15.838	0.040	0.040	0.000	0.000	0.000
50	A	49	GLU	-1	-0.878	-0.959	15.944	0.465	0.465	0.000	0.000	0.000
51	A	50	SER	0	-0.044	-0.025	17.582	-0.016	-0.016	0.000	0.000	0.000
52	A	51	GLU	-1	-0.794	-0.870	19.481	0.025	0.025	0.000	0.000	0.000
53	A	52	ILE	0	-0.042	-0.009	16.767	-0.025	-0.025	0.000	0.000	0.000
54	A	53	SER	0	-0.091	-0.065	20.629	-0.005	-0.005	0.000	0.000	0.000
55	A	54	GLN	0	-0.050	-0.016	22.643	0.005	0.005	0.000	0.000	0.000
56	A	55	GLU	-1	-0.862	-0.928	24.098	-0.012	-0.012	0.000	0.000	0.000
57	A	56	ALA	0	-0.085	-0.042	23.940	-0.009	-0.009	0.000	0.000	0.000
58	A	57	ASP	-1	-0.987	-0.992	25.943	0.089	0.089	0.000	0.000	0.000
59	A	58	ASP	-1	-0.862	-0.930	28.594	0.043	0.043	0.000	0.000	0.000
60	A	59	MET	0	-0.085	-0.038	28.435	-0.013	-0.013	0.000	0.000	0.000
61	A	60	ALA	0	-0.071	-0.017	30.834	-0.004	-0.004	0.000	0.000	0.000
62	A	61	MET	0	-0.057	-0.019	26.688	-0.007	-0.007	0.000	0.000	0.000
63	A	62	GLU	-1	-0.871	-0.943	24.749	0.124	0.124	0.000	0.000	0.000
64	A	63	MLY	1	1.023	1.007	20.489	-0.259	-0.259	0.000	0.000	0.000
65	A	64	GLY	0	0.037	0.020	20.894	-0.007	-0.007	0.000	0.000	0.000
66	A	65	MLY	1	0.886	0.934	21.405	-0.064	-0.064	0.000	0.000	0.000
67	A	66	TYR	0	0.047	0.019	22.011	-0.023	-0.023	0.000	0.000	0.000
68	A	67	VAL	0	0.032	0.013	16.604	-0.031	-0.031	0.000	0.000	0.000
69	A	68	GLY	0	-0.022	-0.013	18.732	-0.034	-0.034	0.000	0.000	0.000
70	A	69	GLU	-1	-0.777	-0.833	20.455	-0.091	-0.091	0.000	0.000	0.000
71	A	70	LEU	0	0.030	0.028	18.509	-0.033	-0.033	0.000	0.000	0.000
72	A	71	ARG	1	0.914	0.964	11.886	-0.023	-0.023	0.000	0.000	0.000
73	A	72	MLY	1	0.889	0.950	17.831	0.025	0.025	0.000	0.000	0.000
74	A	73	ALA	0	0.000	0.008	20.968	-0.020	-0.020	0.000	0.000	0.000
75	A	74	LEU	0	0.012	0.000	17.875	-0.022	-0.022	0.000	0.000	0.000
76	A	75	LEU	0	-0.026	-0.005	13.342	-0.058	-0.058	0.000	0.000	0.000
77	A	76	SER	0	-0.043	-0.023	17.033	-0.036	-0.036	0.000	0.000	0.000
78	A	77	GLY	0	-0.007	0.002	19.549	-0.014	-0.014	0.000	0.000	0.000
79	A	78	ALA	0	-0.036	-0.012	20.269	0.029	0.029	0.000	0.000	0.000
80	A	79	GLY	0	-0.007	-0.012	24.062	-0.008	-0.008	0.000	0.000	0.000
81	A	80	PRO	0	-0.017	0.003	26.291	0.006	0.006	0.000	0.000	0.000
82	A	81	ALA	0	-0.028	-0.042	26.039	0.008	0.008	0.000	0.000	0.000
83	A	82	ASP	-1	-0.899	-0.942	27.915	-0.144	-0.144	0.000	0.000	0.000
84	A	83	VAL	0	-0.012	0.010	28.116	0.006	0.006	0.000	0.000	0.000
85	A	84	TYR	0	-0.033	-0.071	25.088	0.006	0.006	0.000	0.000	0.000
86	A	85	THR	0	0.032	0.034	27.933	-0.011	-0.011	0.000	0.000	0.000
87	A	86	PHE	0	0.015	-0.001	23.324	0.004	0.004	0.000	0.000	0.000
88	A	87	ASN	0	-0.009	-0.001	28.146	0.002	0.002	0.000	0.000	0.000
89	A	88	PHE	0	0.055	0.009	26.048	-0.005	-0.005	0.000	0.000	0.000
90	A	89	SER	0	-0.023	0.045	29.509	0.007	0.007	0.000	0.000	0.000
91	A	90	MLY	1	0.982	0.984	29.829	0.171	0.171	0.000	0.000	0.000
92	A	91	GLU	-1	-0.926	-0.963	30.739	-0.119	-0.119	0.000	0.000	0.000
93	A	92	SER	0	-0.055	-0.063	31.774	0.003	0.003	0.000	0.000	0.000
94	A	93	CYS	0	-0.019	0.002	26.429	-0.002	-0.002	0.000	0.000	0.000
95	A	94	TYR	0	0.012	0.025	26.664	-0.004	-0.004	0.000	0.000	0.000
96	A	95	PHE	0	0.015	-0.004	23.441	-0.010	-0.010	0.000	0.000	0.000
97	A	96	PHE	0	-0.006	-0.007	26.509	0.013	0.013	0.000	0.000	0.000
98	A	97	PHE	0	0.023	0.010	22.480	-0.013	-0.013	0.000	0.000	0.000
99	A	98	GLU	-1	-0.897	-0.954	27.469	-0.057	-0.057	0.000	0.000	0.000
100	A	99	MLY	1	0.809	0.883	27.459	0.043	0.043	0.000	0.000	0.000
101	A	100	ASN	0	-0.041	-0.030	29.812	0.014	0.014	0.000	0.000	0.000
102	A	101	LEU	0	-0.046	-0.022	32.645	-0.002	-0.002	0.000	0.000	0.000
103	A	102	MLY	1	0.881	0.923	35.115	0.042	0.042	0.000	0.000	0.000
104	A	103	ASP	-1	-0.861	-0.945	38.178	-0.053	-0.053	0.000	0.000	0.000
105	A	104	VAL	0	-0.036	0.014	36.861	0.001	0.001	0.000	0.000	0.000
106	A	105	SER	0	0.021	0.011	34.129	-0.001	-0.001	0.000	0.000	0.000
107	A	106	PHE	0	-0.002	-0.006	29.458	0.007	0.007	0.000	0.000	0.000
108	A	107	ARG	1	0.968	0.991	29.606	0.049	0.049	0.000	0.000	0.000
109	A	108	LEU	0	-0.058	-0.018	24.367	0.009	0.009	0.000	0.000	0.000
110	A	109	GLY	0	0.103	0.033	24.662	0.014	0.014	0.000	0.000	0.000
111	A	110	SER	0	-0.091	-0.044	25.210	-0.011	-0.011	0.000	0.000	0.000
112	A	111	PHE	0	0.054	0.013	20.673	0.002	0.002	0.000	0.000	0.000
113	A	112	ASN	0	0.004	0.005	23.689	-0.009	-0.009	0.000	0.000	0.000
114	A	113	LEU	0	-0.062	-0.028	20.531	-0.007	-0.007	0.000	0.000	0.000
115	A	114	GLU	-1	-0.862	-0.931	21.780	-0.134	-0.134	0.000	0.000	0.000
116	A	115	MLY	1	0.906	0.947	22.192	0.156	0.156	0.000	0.000	0.000
117	A	116	VAL	0	0.019	0.018	19.045	0.008	0.008	0.000	0.000	0.000
118	A	117	GLU	-1	-0.915	-0.961	22.319	-0.230	-0.230	0.000	0.000	0.000
119	A	118	ASN	0	-0.061	-0.040	18.079	0.032	0.032	0.000	0.000	0.000
120	A	119	PRO	0	0.047	0.022	20.668	-0.044	-0.044	0.000	0.000	0.000
121	A	120	ALA	0	0.016	-0.004	20.967	-0.036	-0.036	0.000	0.000	0.000
122	A	121	GLU	-1	-0.936	-0.958	17.011	-0.483	-0.483	0.000	0.000	0.000
123	A	122	VAL	0	0.054	0.030	16.269	-0.069	-0.069	0.000	0.000	0.000
124	A	123	ILE	0	-0.003	0.002	16.629	-0.075	-0.075	0.000	0.000	0.000
125	A	124	ARG	1	0.930	0.957	18.373	0.400	0.400	0.000	0.000	0.000
126	A	125	GLU	-1	-0.801	-0.863	10.299	-1.492	-1.492	0.000	0.000	0.000
127	A	126	LEU	0	0.054	0.031	13.606	-0.092	-0.092	0.000	0.000	0.000
128	A	127	ILE	0	-0.027	-0.027	15.240	-0.030	-0.030	0.000	0.000	0.000
129	A	128	CYS	0	-0.033	-0.023	13.910	0.043	0.043	0.000	0.000	0.000
130	A	129	TYR	0	0.073	0.052	7.978	-0.079	-0.079	0.000	0.000	0.000
131	A	130	CYS	0	-0.051	-0.030	12.617	0.006	0.006	0.000	0.000	0.000
132	A	131	LEU	0	-0.040	-0.022	15.302	0.050	0.050	0.000	0.000	0.000
133	A	132	ASP	-1	-0.870	-0.930	11.699	-0.970	-0.970	0.000	0.000	0.000
134	A	133	THR	0	-0.017	-0.011	11.773	0.007	0.007	0.000	0.000	0.000
135	A	134	THR	0	-0.087	-0.048	13.077	0.103	0.103	0.000	0.000	0.000
136	A	135	ALA	0	0.021	0.013	15.462	0.071	0.071	0.000	0.000	0.000
137	A	136	GLU	-1	-0.930	-0.965	9.892	-1.182	-1.182	0.000	0.000	0.000
138	A	137	ASN	0	-0.061	-0.049	14.366	0.054	0.054	0.000	0.000	0.000
139	A	138	GLN	0	-0.008	0.010	16.518	0.045	0.045	0.000	0.000	0.000
140	A	139	ALA	0	0.057	0.037	16.693	0.047	0.047	0.000	0.000	0.000
141	A	140	MLY	1	0.931	0.969	12.862	0.606	0.606	0.000	0.000	0.000
142	A	141	ASN	0	-0.023	-0.020	18.185	0.038	0.038	0.000	0.000	0.000
143	A	142	GLU	-1	-0.918	-0.957	21.377	-0.239	-0.239	0.000	0.000	0.000
144	A	143	HIS	0	-0.044	-0.037	20.104	0.026	0.026	0.000	0.000	0.000
145	A	1590	HIS	0	0.000	-0.008	18.938	0.046	0.046	0.000	0.000	0.000
146	A	1591	LEU	0	0.018	0.004	23.348	0.021	0.021	0.000	0.000	0.000
147	A	1592	ARG	1	0.950	0.992	21.825	0.188	0.188	0.000	0.000	0.000
148	A	1593	VAL	0	-0.019	-0.004	23.523	0.016	0.016	0.000	0.000	0.000
149	A	1594	VAL	0	-0.008	-0.009	26.657	0.014	0.014	0.000	0.000	0.000
150	A	1595	ASP	-1	-0.909	-0.940	29.040	-0.076	-0.076	0.000	0.000	0.000
151	A	1596	SER	0	0.005	0.007	29.592	0.012	0.012	0.000	0.000	0.000
152	A	1597	LEU	0	-0.027	-0.025	28.059	0.010	0.010	0.000	0.000	0.000
153	A	1598	GLN	0	-0.015	-0.015	32.057	0.005	0.005	0.000	0.000	0.000
154	A	1599	THR	0	0.011	0.017	34.600	0.006	0.006	0.000	0.000	0.000
155	A	1600	SER	0	0.001	-0.013	34.468	0.007	0.007	0.000	0.000	0.000
156	A	1601	LEU	0	0.023	0.009	35.782	0.005	0.005	0.000	0.000	0.000
157	A	1602	ASP	-1	-0.907	-0.930	37.936	-0.037	-0.037	0.000	0.000	0.000
158	A	1603	ALA	0	0.018	0.004	39.878	0.003	0.003	0.000	0.000	0.000
159	A	1604	GLU	-1	-0.917	-0.965	38.871	-0.007	-0.007	0.000	0.000	0.000
160	A	1605	THR	0	-0.099	-0.052	41.638	0.003	0.003	0.000	0.000	0.000
161	A	1606	ARG	1	0.855	0.916	43.893	0.038	0.038	0.000	0.000	0.000
162	A	1607	SER	0	0.059	0.038	45.001	0.002	0.002	0.000	0.000	0.000
163	A	1608	ARG	1	0.973	0.999	43.589	0.022	0.022	0.000	0.000	0.000
164	A	1609	ASN	0	-0.036	-0.039	47.399	0.003	0.003	0.000	0.000	0.000
165	A	1610	GLU	-1	-0.969	-0.977	49.743	-0.015	-0.015	0.000	0.000	0.000
166	A	1611	ALA	0	0.023	0.009	50.239	0.001	0.001	0.000	0.000	0.000
167	A	1612	LEU	0	0.001	0.004	51.241	0.002	0.002	0.000	0.000	0.000
168	A	1613	ARG	1	0.895	0.940	53.258	0.017	0.017	0.000	0.000	0.000
169	A	1614	VAL	0	0.017	0.009	54.986	0.001	0.001	0.000	0.000	0.000
170	A	1615	MLY	1	0.855	0.909	54.269	0.002	0.002	0.000	0.000	0.000
171	A	1616	MLY	1	1.002	0.999	57.059	0.010	0.010	0.000	0.000	0.000
172	A	1617	MLY	1	0.848	0.939	59.725	0.004	0.004	0.000	0.000	0.000
173	A	1618	MET	0	-0.011	-0.006	57.632	0.001	0.001	0.000	0.000	0.000
174	A	1619	GLU	-1	-0.804	-0.874	58.882	-0.001	-0.001	0.000	0.000	0.000
175	A	1620	GLY	0	-0.013	-0.002	62.702	0.000	0.000	0.000	0.000	0.000
176	A	1621	ASP	-1	-0.837	-0.937	64.799	-0.002	-0.002	0.000	0.000	0.000
177	A	1622	LEU	0	-0.027	-0.009	63.447	0.001	0.001	0.000	0.000	0.000
178	A	1623	ASN	0	0.033	0.013	66.515	0.001	0.001	0.000	0.000	0.000
179	A	1624	GLU	-1	-0.889	-0.933	68.634	-0.001	-0.001	0.000	0.000	0.000
180	A	1625	MET	0	-0.011	-0.019	67.620	0.000	0.000	0.000	0.000	0.000
181	A	1626	GLU	-1	-0.916	-0.945	68.461	0.004	0.004	0.000	0.000	0.000
182	A	1627	ILE	0	-0.043	-0.025	72.160	0.000	0.000	0.000	0.000	0.000
183	A	1628	GLN	0	-0.056	-0.042	74.282	0.001	0.001	0.000	0.000	0.000
184	A	1629	LEU	0	-0.012	0.002	73.339	0.000	0.000	0.000	0.000	0.000
185	A	1630	SER	0	-0.048	-0.015	76.277	0.000	0.000	0.000	0.000	0.000
186	A	1631	HIS	0	-0.002	-0.014	78.029	0.000	0.000	0.000	0.000	0.000
187	A	1632	ALA	0	0.035	0.020	79.571	0.000	0.000	0.000	0.000	0.000
188	A	1633	ASN	0	0.007	-0.006	77.584	0.000	0.000	0.000	0.000	0.000
189	A	1634	ARG	1	0.932	0.964	81.555	-0.001	-0.001	0.000	0.000	0.000
190	A	1635	MET	0	-0.002	0.007	84.034	0.000	0.000	0.000	0.000	0.000
191	A	1636	ALA	0	-0.010	0.007	84.495	0.000	0.000	0.000	0.000	0.000
192	A	1637	ALA	0	0.008	0.001	85.343	0.000	0.000	0.000	0.000	0.000
193	A	1638	GLU	-1	-0.840	-0.913	87.174	0.003	0.003	0.000	0.000	0.000
194	A	1639	ALA	0	0.044	0.017	89.568	0.000	0.000	0.000	0.000	0.000
195	A	1640	GLN	0	0.002	-0.010	88.516	0.000	0.000	0.000	0.000	0.000
196	A	1641	MLY	1	0.840	0.922	88.195	-0.003	-0.003	0.000	0.000	0.000
197	A	1642	GLN	0	-0.005	0.005	93.399	0.000	0.000	0.000	0.000	0.000
198	A	1643	VAL	0	0.014	0.002	93.299	0.000	0.000	0.000	0.000	0.000
199	A	1644	MLY	1	0.961	0.986	94.348	-0.005	-0.005	0.000	0.000	0.000
200	A	1645	SER	0	-0.025	-0.019	96.772	0.000	0.000	0.000	0.000	0.000
201	A	1646	LEU	0	0.009	0.004	98.274	0.000	0.000	0.000	0.000	0.000
202	A	1647	GLN	0	-0.013	-0.012	96.264	0.000	0.000	0.000	0.000	0.000
203	A	1648	SER	0	-0.024	-0.016	100.951	0.000	0.000	0.000	0.000	0.000
204	A	1649	LEU	0	0.030	0.019	102.788	0.000	0.000	0.000	0.000	0.000
205	A	1650	LEU	0	-0.019	0.009	103.478	0.000	0.000	0.000	0.000	0.000
206	A	1651	MLY	1	0.946	0.972	99.516	-0.006	-0.006	0.000	0.000	0.000
207	A	1652	ASP	-1	-0.887	-0.948	106.530	0.004	0.004	0.000	0.000	0.000
208	A	1653	THR	0	-0.048	-0.033	108.719	0.000	0.000	0.000	0.000	0.000
209	A	1654	GLN	0	-0.038	-0.037	106.437	0.000	0.000	0.000	0.000	0.000
210	A	1655	ILE	0	-0.043	-0.003	110.109	0.000	0.000	0.000	0.000	0.000
211	A	1656	GLN	0	-0.051	-0.016	112.302	0.000	0.000	0.000	0.000	0.000
212	A	1657	LEU	0	-0.059	-0.015	113.576	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)