FMO DATABASE

FMODB ID: 94R12

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1761264.467317
FMO2-HF: Nuclear repulsion	1682282.766719
FMO2-HF: Total energy	-78981.700597
FMO2-MP2: Total energy	-79207.29407

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.
-17.319	-13.783	3.331	-3.87	-2.999	-0.031

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 : -0.029 / q_NPA : -0.018

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	-0.882	-0.915	2.058	-15.686	-12.359	3.332	-3.799	-2.861	-0.031
4	A	3	ARG	1	0.772	0.819	4.900	0.540	0.581	-0.001	-0.005	-0.036	0.000
5	A	4	LYS	1	0.870	0.952	8.086	0.557	0.557	0.000	0.000	0.000	0.000
6	A	5	ILE	0	0.052	0.038	11.666	0.062	0.062	0.000	0.000	0.000	0.000
7	A	6	SER	0	-0.030	-0.027	14.270	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.943	0.983	17.837	0.159	0.159	0.000	0.000	0.000	0.000
9	A	8	ILE	0	0.007	0.004	21.235	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	9	HIS	0	0.027	0.020	23.837	0.037	0.037	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.011	0.023	25.657	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.013	-0.006	28.831	0.012	0.012	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.013	-0.004	31.173	0.006	0.006	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.844	-0.924	30.114	-0.058	-0.058	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.009	0.006	30.726	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.055	-0.027	32.058	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.009	-0.002	29.157	0.009	0.009	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.050	-0.039	24.046	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	18	HIS	0	0.022	0.029	23.614	0.023	0.023	0.000	0.000	0.000	0.000
20	A	19	PHE	0	-0.030	-0.023	18.951	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.017	0.006	17.102	0.024	0.024	0.000	0.000	0.000	0.000
22	A	21	GLN	0	0.018	0.019	11.081	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.006	-0.002	12.661	0.036	0.036	0.000	0.000	0.000	0.000
24	A	23	SER	0	0.017	0.009	7.846	0.030	0.030	0.000	0.000	0.000	0.000
25	A	24	TRP	0	0.004	-0.001	7.629	0.674	0.674	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.818	-0.912	4.092	-6.342	-6.174	0.000	-0.066	-0.102	0.000
27	A	26	LYS	1	0.927	0.966	6.671	2.042	2.042	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.109	-0.068	8.196	0.442	0.442	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.048	0.019	11.505	-0.071	-0.071	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.828	-0.901	13.186	-0.689	-0.689	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.016	-0.006	11.692	0.023	0.023	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.004	0.010	13.201	0.017	0.017	0.000	0.000	0.000	0.000
33	A	32	PHE	0	-0.072	-0.046	11.862	-0.266	-0.266	0.000	0.000	0.000	0.000
34	A	33	VAL	0	0.020	0.019	11.307	0.184	0.184	0.000	0.000	0.000	0.000
35	A	34	ILE	0	-0.029	-0.019	12.654	-0.108	-0.108	0.000	0.000	0.000	0.000
36	A	35	THR	0	0.010	-0.011	15.093	0.074	0.074	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.012	0.005	16.794	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.024	-0.043	19.395	0.046	0.046	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.761	-0.892	21.742	-0.036	-0.036	0.000	0.000	0.000	0.000
40	A	39	GLY	0	-0.005	0.012	23.490	0.004	0.004	0.000	0.000	0.000	0.000
41	A	40	HIS	0	-0.044	-0.018	24.506	0.028	0.028	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.053	-0.021	25.184	0.016	0.016	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.021	0.019	19.918	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	43	TRP	0	0.005	-0.003	21.028	0.022	0.022	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.040	0.020	15.780	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.065	0.045	17.518	0.033	0.033	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.047	-0.026	14.518	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	47	VAL	0	0.008	0.024	16.140	0.062	0.062	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.019	-0.047	16.277	-0.130	-0.130	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.772	-0.893	16.175	-0.814	-0.814	0.000	0.000	0.000	0.000
51	A	50	SER	0	-0.036	-0.002	17.905	0.035	0.035	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.816	-0.862	20.364	-0.369	-0.369	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.037	-0.010	16.901	0.019	0.019	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.076	-0.077	21.336	0.031	0.031	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.042	-0.013	23.223	0.016	0.016	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.811	-0.912	24.498	-0.285	-0.285	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.087	-0.053	24.248	0.013	0.013	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.960	-0.977	26.350	-0.286	-0.286	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.881	-0.936	29.432	-0.230	-0.230	0.000	0.000	0.000	0.000
60	A	59	MET	0	-0.142	-0.053	28.146	0.017	0.017	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.014	-0.005	30.724	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	61	MET	0	-0.085	-0.021	26.409	0.008	0.008	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.823	-0.897	25.566	-0.489	-0.489	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.872	0.915	19.135	0.684	0.684	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.056	0.021	21.469	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.832	0.903	21.891	0.348	0.348	0.000	0.000	0.000	0.000
67	A	66	TYR	0	0.000	-0.026	21.824	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.043	0.014	17.169	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.023	-0.013	19.070	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.820	-0.911	21.088	-0.365	-0.365	0.000	0.000	0.000	0.000
71	A	70	LEU	0	0.023	0.023	18.328	0.015	0.015	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.925	0.963	12.477	1.307	1.307	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.753	0.876	18.035	0.395	0.395	0.000	0.000	0.000	0.000
74	A	73	ALA	0	0.003	0.004	21.183	0.023	0.023	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.006	0.000	17.528	0.037	0.037	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.037	-0.021	12.867	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.018	-0.013	16.276	0.018	0.018	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.027	0.021	19.351	0.026	0.026	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.033	-0.020	20.338	0.019	0.019	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.012	0.011	23.541	0.028	0.028	0.000	0.000	0.000	0.000
81	A	80	PRO	0	-0.029	-0.022	25.257	0.028	0.028	0.000	0.000	0.000	0.000
82	A	81	ALA	0	-0.028	-0.017	28.434	0.006	0.006	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.788	-0.859	27.025	-0.294	-0.294	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.019	-0.012	27.983	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	84	TYR	0	-0.005	-0.025	25.305	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	85	THR	0	-0.032	-0.021	28.013	0.018	0.018	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.020	0.009	22.633	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	87	ASN	0	-0.013	0.000	27.114	0.035	0.035	0.000	0.000	0.000	0.000
89	A	88	PHE	0	0.035	0.006	25.348	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.011	-0.002	28.487	0.011	0.011	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.778	0.861	27.170	0.061	0.061	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.887	-0.920	30.292	-0.059	-0.059	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.060	-0.045	31.624	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	CYS	0	-0.064	-0.019	26.118	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	TYR	0	0.053	0.029	26.173	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	95	PHE	0	-0.018	-0.014	22.763	0.010	0.010	0.000	0.000	0.000	0.000
97	A	96	PHE	0	-0.019	-0.020	25.788	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	97	PHE	0	0.015	0.010	22.232	0.009	0.009	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.797	-0.887	26.215	-0.207	-0.207	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.849	0.917	27.753	0.275	0.275	0.000	0.000	0.000	0.000
101	A	100	ASN	0	-0.027	-0.009	29.764	0.004	0.004	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.027	-0.026	32.237	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.967	0.967	34.930	0.172	0.172	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.861	-0.915	38.498	-0.131	-0.131	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.091	-0.052	35.298	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	105	SER	0	-0.021	-0.019	33.597	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	PHE	0	0.036	0.040	29.813	0.003	0.003	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.861	0.917	28.529	0.205	0.205	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.025	-0.005	24.968	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.065	0.029	24.494	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	110	SER	0	-0.135	-0.052	25.148	0.034	0.034	0.000	0.000	0.000	0.000
112	A	111	PHE	0	0.069	0.036	20.430	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	112	ASN	0	0.001	-0.002	23.528	0.031	0.031	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.054	-0.016	19.933	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.905	-0.951	21.699	-0.056	-0.056	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.861	0.917	22.223	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	116	VAL	0	-0.007	0.000	19.121	0.011	0.011	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.930	-0.964	22.143	0.148	0.148	0.000	0.000	0.000	0.000
119	A	118	ASN	0	-0.030	-0.025	18.645	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	119	PRO	0	0.027	0.014	20.743	0.027	0.027	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.027	-0.007	20.627	0.006	0.006	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.868	-0.901	17.160	0.446	0.446	0.000	0.000	0.000	0.000
123	A	122	VAL	0	0.035	0.016	15.772	0.053	0.053	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.020	-0.002	16.183	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.861	0.910	17.475	-0.368	-0.368	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.807	-0.867	10.271	0.718	0.718	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.040	0.022	12.815	0.039	0.039	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.009	-0.010	14.059	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	128	CYS	0	-0.068	-0.041	12.957	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	129	TYR	0	0.068	0.025	6.055	0.126	0.126	0.000	0.000	0.000	0.000
131	A	130	CYS	0	-0.053	-0.030	11.155	-0.130	-0.130	0.000	0.000	0.000	0.000
132	A	131	LEU	0	-0.042	-0.018	14.183	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.898	-0.933	10.090	1.027	1.027	0.000	0.000	0.000	0.000
134	A	1733	ASP	-1	-0.935	-0.964	11.081	-0.353	-0.353	0.000	0.000	0.000	0.000
135	A	1734	LEU	0	-0.060	-0.038	12.108	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	1735	SER	0	-0.071	-0.043	14.139	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	1736	GLN	0	-0.039	-0.027	10.365	0.149	0.149	0.000	0.000	0.000	0.000
138	A	1737	LEU	0	0.037	0.015	13.334	-0.046	-0.046	0.000	0.000	0.000	0.000
139	A	1738	GLN	0	-0.057	-0.032	15.678	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	1739	THR	0	0.020	0.010	15.467	0.011	0.011	0.000	0.000	0.000	0.000
141	A	1740	GLU	-1	-0.852	-0.906	12.867	-0.432	-0.432	0.000	0.000	0.000	0.000
142	A	1741	VAL	0	-0.060	-0.026	17.487	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	1742	GLU	-1	-0.961	-0.983	20.864	0.080	0.080	0.000	0.000	0.000	0.000
144	A	1743	GLU	-1	-0.950	-0.977	16.990	-0.051	-0.051	0.000	0.000	0.000	0.000
145	A	1744	ALA	0	0.026	0.014	20.999	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	1745	VAL	0	-0.047	-0.026	22.573	0.002	0.002	0.000	0.000	0.000	0.000
147	A	1746	GLN	0	-0.051	-0.034	24.436	0.012	0.012	0.000	0.000	0.000	0.000
148	A	1747	GLU	-1	-0.966	-0.992	21.425	-0.198	-0.198	0.000	0.000	0.000	0.000
149	A	1748	CYS	0	-0.086	-0.040	25.324	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	1749	ARG	1	1.011	1.010	28.244	0.037	0.037	0.000	0.000	0.000	0.000
151	A	1750	ASN	0	-0.025	-0.007	25.460	0.019	0.019	0.000	0.000	0.000	0.000
152	A	1751	ALA	0	-0.038	-0.017	29.159	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	1752	GLU	-1	-0.848	-0.930	30.887	-0.069	-0.069	0.000	0.000	0.000	0.000
154	A	1753	GLU	-1	-0.841	-0.908	33.431	-0.037	-0.037	0.000	0.000	0.000	0.000
155	A	1754	LYS	1	0.911	0.965	28.541	0.107	0.107	0.000	0.000	0.000	0.000
156	A	1755	ALA	0	0.019	0.014	34.753	0.001	0.001	0.000	0.000	0.000	0.000
157	A	1756	LYS	1	0.847	0.908	36.712	0.049	0.049	0.000	0.000	0.000	0.000
158	A	1757	LYS	1	0.863	0.916	37.819	0.054	0.054	0.000	0.000	0.000	0.000
159	A	1758	ALA	0	0.027	0.012	37.981	0.002	0.002	0.000	0.000	0.000	0.000
160	A	1759	ILE	0	-0.006	-0.005	39.969	0.001	0.001	0.000	0.000	0.000	0.000
161	A	1760	THR	0	-0.021	-0.017	42.610	0.004	0.004	0.000	0.000	0.000	0.000
162	A	1761	ASP	-1	-0.843	-0.908	41.135	-0.051	-0.051	0.000	0.000	0.000	0.000
163	A	1762	ALA	0	-0.014	-0.005	43.983	0.001	0.001	0.000	0.000	0.000	0.000
164	A	1763	ALA	0	-0.014	-0.003	45.666	0.001	0.001	0.000	0.000	0.000	0.000
165	A	1764	MET	0	0.013	0.004	45.578	0.003	0.003	0.000	0.000	0.000	0.000
166	A	1765	MET	0	-0.014	0.001	47.394	0.001	0.001	0.000	0.000	0.000	0.000
167	A	1766	ALA	0	-0.006	-0.010	49.417	0.001	0.001	0.000	0.000	0.000	0.000
168	A	1767	GLU	-1	-0.886	-0.930	51.744	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	1768	GLU	-1	-0.852	-0.922	52.246	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	1769	LEU	0	-0.033	-0.006	52.603	0.001	0.001	0.000	0.000	0.000	0.000
171	A	1770	LYS	1	0.785	0.880	54.983	0.038	0.038	0.000	0.000	0.000	0.000
172	A	1771	LYS	1	0.839	0.887	55.084	0.033	0.033	0.000	0.000	0.000	0.000
173	A	1772	GLU	-1	-0.889	-0.927	57.625	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	1773	GLN	0	-0.027	-0.015	57.783	0.002	0.002	0.000	0.000	0.000	0.000
175	A	1774	ASP	-1	-0.819	-0.896	60.976	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	1775	THR	0	-0.034	-0.024	62.279	0.002	0.002	0.000	0.000	0.000	0.000
177	A	1776	SER	0	-0.008	-0.002	62.530	0.001	0.001	0.000	0.000	0.000	0.000
178	A	1777	ALA	0	0.016	0.000	64.581	0.001	0.001	0.000	0.000	0.000	0.000
179	A	1778	HIS	0	-0.005	-0.004	66.933	0.000	0.000	0.000	0.000	0.000	0.000
180	A	1779	LEU	0	0.035	0.009	65.495	0.001	0.001	0.000	0.000	0.000	0.000
181	A	1780	GLU	-1	-0.806	-0.874	68.817	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	1781	ARG	1	0.872	0.932	68.300	0.029	0.029	0.000	0.000	0.000	0.000
183	A	1782	MET	0	-0.023	-0.012	71.818	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1783	LYS	1	0.819	0.894	71.461	0.031	0.031	0.000	0.000	0.000	0.000
185	A	1784	LYS	1	0.820	0.899	74.325	0.028	0.028	0.000	0.000	0.000	0.000
186	A	1785	ASN	0	0.013	0.007	76.681	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1786	MET	0	-0.015	-0.004	73.923	0.001	0.001	0.000	0.000	0.000	0.000
188	A	1787	GLU	-1	-0.775	-0.869	75.867	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	1788	GLN	0	-0.049	-0.006	79.996	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1789	THR	0	-0.030	-0.028	81.956	0.001	0.001	0.000	0.000	0.000	0.000
191	A	1790	ILE	0	-0.017	-0.018	80.131	0.001	0.001	0.000	0.000	0.000	0.000
192	A	1791	LYS	1	0.799	0.897	84.099	0.022	0.022	0.000	0.000	0.000	0.000
193	A	1792	ASP	-1	-0.765	-0.892	85.864	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	1793	LEU	0	-0.071	-0.012	85.923	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1794	GLN	0	-0.093	-0.041	87.043	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)