FMO DATABASE

FMODB ID: 39M1L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1758715.456063
FMO2-HF: Nuclear repulsion	1679735.150611
FMO2-HF: Total energy	-78980.305452
FMO2-MP2: Total energy	-79205.860695

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.
-12.905	-8.488	0.531	-2.727	-2.219	-0.009

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 : -0.013 / q_NPA : -0.012

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	-0.952	-0.962	2.547	-8.954	-4.596	0.533	-2.691	-2.200	-0.009
4	A	3	ARG	1	0.806	0.863	5.299	-0.158	-0.133	-0.001	-0.001	-0.022	0.000
5	A	4	LYS	1	0.949	0.983	8.408	0.411	0.411	0.000	0.000	0.000	0.000
6	A	5	ILE	0	0.014	0.014	11.947	0.021	0.021	0.000	0.000	0.000	0.000
7	A	6	SER	0	-0.015	-0.009	14.672	0.005	0.005	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.936	0.969	18.148	0.090	0.090	0.000	0.000	0.000	0.000
9	A	8	ILE	0	0.005	0.011	21.516	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	9	HIS	0	0.020	0.003	24.105	0.031	0.031	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.009	0.004	25.914	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.013	-0.001	29.072	0.011	0.011	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.015	-0.009	32.154	0.005	0.005	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.898	-0.958	30.884	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.011	0.013	31.189	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.032	-0.011	32.812	0.000	0.000	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.019	-0.002	29.091	0.007	0.007	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.043	-0.022	24.460	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	18	HIS	0	-0.014	0.000	23.803	0.018	0.018	0.000	0.000	0.000	0.000
20	A	19	PHE	0	-0.014	-0.017	19.095	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.004	-0.001	17.795	0.011	0.011	0.000	0.000	0.000	0.000
22	A	21	GLN	0	0.040	0.012	12.398	0.044	0.044	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.003	0.003	12.786	0.003	0.003	0.000	0.000	0.000	0.000
24	A	23	SER	0	0.021	0.010	8.222	0.083	0.083	0.000	0.000	0.000	0.000
25	A	24	TRP	0	-0.011	-0.016	8.049	0.408	0.408	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.859	-0.922	4.285	-7.284	-7.250	-0.001	-0.035	0.003	0.000
27	A	26	LYS	1	0.975	1.004	6.112	1.189	1.189	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.082	-0.071	8.143	0.315	0.315	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.044	0.022	11.751	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.891	-0.943	13.366	-0.690	-0.690	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.026	-0.010	11.587	0.008	0.008	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.048	0.029	13.390	0.019	0.019	0.000	0.000	0.000	0.000
33	A	32	PHE	0	-0.065	-0.041	12.074	-0.245	-0.245	0.000	0.000	0.000	0.000
34	A	33	VAL	0	0.011	0.020	11.698	0.156	0.156	0.000	0.000	0.000	0.000
35	A	34	ILE	0	-0.005	-0.006	13.379	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.008	-0.013	15.139	0.080	0.080	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.021	-0.001	17.299	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.018	-0.024	19.729	0.035	0.035	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.794	-0.913	22.138	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	39	GLY	0	-0.022	0.001	23.672	0.006	0.006	0.000	0.000	0.000	0.000
41	A	40	HIS	0	-0.049	-0.018	24.786	0.023	0.023	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.062	-0.041	25.288	0.013	0.013	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.025	0.010	20.045	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	TRP	0	-0.017	-0.012	21.315	0.011	0.011	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.045	0.022	15.981	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.047	0.023	17.745	0.025	0.025	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.031	-0.020	15.172	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	47	VAL	0	0.015	0.033	16.425	0.057	0.057	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.007	-0.003	16.304	-0.122	-0.122	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.892	-0.964	16.020	-0.806	-0.806	0.000	0.000	0.000	0.000
51	A	50	SER	0	-0.022	-0.017	17.792	0.039	0.039	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.856	-0.937	20.806	-0.377	-0.377	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.027	0.000	17.199	0.025	0.025	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.091	-0.062	21.406	0.017	0.017	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.047	-0.022	23.322	0.023	0.023	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.875	-0.931	24.916	-0.280	-0.280	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.115	-0.074	24.432	0.016	0.016	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.943	-0.977	26.503	-0.291	-0.291	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.908	-0.920	29.290	-0.248	-0.248	0.000	0.000	0.000	0.000
60	A	59	MET	0	-0.116	-0.047	29.129	0.017	0.017	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.009	-0.003	31.092	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	61	MET	0	-0.076	-0.034	26.462	0.010	0.010	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.834	-0.897	25.394	-0.460	-0.460	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.969	0.970	19.417	0.645	0.645	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.028	0.010	21.790	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.881	0.929	22.126	0.299	0.299	0.000	0.000	0.000	0.000
67	A	66	TYR	0	-0.009	-0.030	22.426	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.040	0.017	17.346	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.022	-0.014	19.240	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.845	-0.948	20.960	-0.318	-0.318	0.000	0.000	0.000	0.000
71	A	70	LEU	0	0.027	0.029	18.671	0.019	0.019	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.929	0.971	12.601	1.133	1.133	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.864	0.948	17.920	0.378	0.378	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.002	0.009	20.984	0.035	0.035	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.011	-0.018	17.671	0.037	0.037	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.050	-0.019	13.169	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.021	-0.007	16.337	0.026	0.026	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.020	0.008	19.107	0.005	0.005	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.029	-0.018	20.190	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.016	0.014	23.841	0.024	0.024	0.000	0.000	0.000	0.000
81	A	80	PRO	0	-0.031	-0.026	25.471	0.022	0.022	0.000	0.000	0.000	0.000
82	A	81	ALA	0	-0.020	-0.004	28.643	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.911	-0.938	27.246	-0.249	-0.249	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.026	-0.020	28.906	0.006	0.006	0.000	0.000	0.000	0.000
85	A	84	TYR	0	-0.010	-0.016	25.459	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	85	THR	0	-0.028	-0.002	27.991	0.014	0.014	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.033	0.006	22.585	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	87	ASN	0	-0.003	0.000	27.280	0.035	0.035	0.000	0.000	0.000	0.000
89	A	88	PHE	0	0.052	0.010	25.690	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	89	SER	0	0.030	0.037	28.688	0.017	0.017	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.857	0.927	28.195	0.045	0.045	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.966	-0.972	30.533	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.039	-0.029	31.787	0.002	0.002	0.000	0.000	0.000	0.000
94	A	93	CYS	0	-0.039	-0.010	26.373	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	94	TYR	0	0.018	0.017	26.674	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	95	PHE	0	-0.003	-0.006	23.369	0.014	0.014	0.000	0.000	0.000	0.000
97	A	96	PHE	0	-0.012	-0.012	26.053	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	97	PHE	0	0.022	0.012	22.365	0.016	0.016	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.873	-0.949	26.870	-0.188	-0.188	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.926	0.970	27.842	0.252	0.252	0.000	0.000	0.000	0.000
101	A	100	ASN	0	-0.010	-0.011	29.795	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.045	-0.031	32.282	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.927	0.957	35.045	0.164	0.164	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.887	-0.939	38.450	-0.113	-0.113	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.093	-0.038	35.148	0.000	0.000	0.000	0.000	0.000	0.000
106	A	105	SER	0	-0.003	-0.011	33.474	0.002	0.002	0.000	0.000	0.000	0.000
107	A	106	PHE	0	0.029	0.030	29.575	0.003	0.003	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.947	0.972	29.079	0.197	0.197	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.048	-0.010	25.002	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.124	0.060	24.567	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	110	SER	0	-0.108	-0.055	25.096	0.036	0.036	0.000	0.000	0.000	0.000
112	A	111	PHE	0	0.071	0.031	20.989	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	112	ASN	0	-0.005	-0.005	23.825	0.039	0.039	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.062	-0.014	20.311	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.881	-0.940	22.031	-0.111	-0.111	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.916	0.943	22.379	0.007	0.007	0.000	0.000	0.000	0.000
117	A	116	VAL	0	0.001	0.003	19.086	0.003	0.003	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.943	-0.967	22.222	0.088	0.088	0.000	0.000	0.000	0.000
119	A	118	ASN	0	-0.038	-0.029	17.908	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	119	PRO	0	0.025	0.014	20.294	0.021	0.021	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.030	0.001	20.959	0.015	0.015	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.937	-0.973	16.754	0.404	0.404	0.000	0.000	0.000	0.000
123	A	122	VAL	0	0.042	0.028	16.113	0.056	0.056	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.011	0.001	16.626	0.019	0.019	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.921	0.955	17.938	-0.317	-0.317	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.801	-0.864	10.421	0.895	0.895	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.034	0.026	13.095	0.065	0.065	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.036	-0.036	14.650	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	128	CYS	0	-0.045	-0.029	13.316	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	129	TYR	0	0.082	0.053	6.667	0.009	0.009	0.000	0.000	0.000	0.000
131	A	130	CYS	0	-0.041	-0.018	11.544	-0.087	-0.087	0.000	0.000	0.000	0.000
132	A	131	LEU	0	-0.047	-0.025	14.336	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.902	-0.953	10.291	1.136	1.136	0.000	0.000	0.000	0.000
134	A	1733	ASP	-1	-0.934	-0.978	11.207	-0.041	-0.041	0.000	0.000	0.000	0.000
135	A	1734	LEU	0	-0.074	-0.030	12.066	-0.096	-0.096	0.000	0.000	0.000	0.000
136	A	1735	SER	0	-0.041	-0.023	14.212	-0.061	-0.061	0.000	0.000	0.000	0.000
137	A	1736	GLN	0	-0.024	0.001	9.921	0.189	0.189	0.000	0.000	0.000	0.000
138	A	1737	LEU	0	0.033	0.016	12.867	-0.079	-0.079	0.000	0.000	0.000	0.000
139	A	1738	GLN	0	-0.052	-0.035	15.178	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	1739	THR	0	-0.005	-0.003	15.093	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	1740	GLU	-1	-0.836	-0.920	12.177	-0.198	-0.198	0.000	0.000	0.000	0.000
142	A	1741	VAL	0	-0.060	-0.018	16.823	-0.040	-0.040	0.000	0.000	0.000	0.000
143	A	1742	GLU	-1	-0.970	-0.988	20.250	0.158	0.158	0.000	0.000	0.000	0.000
144	A	1743	GLU	-1	-0.950	-0.975	16.525	0.088	0.088	0.000	0.000	0.000	0.000
145	A	1744	ALA	0	0.037	0.022	20.135	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	1745	VAL	0	-0.055	-0.035	21.650	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	1746	GLN	0	-0.049	-0.025	23.624	0.003	0.003	0.000	0.000	0.000	0.000
148	A	1747	GLU	-1	-0.965	-0.989	20.375	-0.116	-0.116	0.000	0.000	0.000	0.000
149	A	1748	CYS	0	-0.023	-0.003	24.902	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	1749	ARG	1	0.965	0.984	27.512	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	1750	ASN	0	-0.002	0.002	25.897	0.009	0.009	0.000	0.000	0.000	0.000
152	A	1751	ALA	0	-0.033	-0.012	28.539	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	1752	GLU	-1	-0.909	-0.962	30.319	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	1753	GLU	-1	-0.903	-0.952	32.855	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1754	LYS	1	0.920	0.955	28.772	0.051	0.051	0.000	0.000	0.000	0.000
156	A	1755	ALA	0	-0.001	0.005	34.318	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	1756	LYS	1	0.936	0.969	36.142	0.008	0.008	0.000	0.000	0.000	0.000
158	A	1757	LYS	1	0.905	0.952	36.979	0.022	0.022	0.000	0.000	0.000	0.000
159	A	1758	ALA	0	0.017	0.013	37.733	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1759	ILE	0	-0.009	-0.005	39.658	0.000	0.000	0.000	0.000	0.000	0.000
161	A	1760	THR	0	-0.035	-0.021	42.192	0.002	0.002	0.000	0.000	0.000	0.000
162	A	1761	ASP	-1	-0.863	-0.938	41.204	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	1762	ALA	0	-0.021	-0.007	43.801	0.000	0.000	0.000	0.000	0.000	0.000
164	A	1763	ALA	0	-0.020	-0.009	45.472	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1764	MET	0	0.013	-0.003	45.822	0.002	0.002	0.000	0.000	0.000	0.000
166	A	1765	MET	0	-0.012	0.009	47.193	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1766	ALA	0	-0.015	-0.014	49.241	0.000	0.000	0.000	0.000	0.000	0.000
168	A	1767	GLU	-1	-0.940	-0.966	51.649	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	1768	GLU	-1	-0.888	-0.961	51.954	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	1769	LEU	0	-0.037	-0.004	52.940	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1770	LYS	1	0.905	0.952	54.955	0.024	0.024	0.000	0.000	0.000	0.000
172	A	1771	LYS	1	0.933	0.967	55.795	0.015	0.015	0.000	0.000	0.000	0.000
173	A	1772	GLU	-1	-0.894	-0.927	57.428	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	1773	GLN	0	-0.056	-0.038	57.962	0.001	0.001	0.000	0.000	0.000	0.000
175	A	1774	ASP	-1	-0.893	-0.948	60.933	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	1775	THR	0	-0.035	-0.021	62.117	0.002	0.002	0.000	0.000	0.000	0.000
177	A	1776	SER	0	-0.025	-0.014	62.688	0.001	0.001	0.000	0.000	0.000	0.000
178	A	1777	ALA	0	0.022	0.006	64.547	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1778	HIS	0	-0.039	-0.026	66.877	0.000	0.000	0.000	0.000	0.000	0.000
180	A	1779	LEU	0	0.032	0.006	65.505	0.001	0.001	0.000	0.000	0.000	0.000
181	A	1780	GLU	-1	-0.881	-0.930	68.819	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	1781	ARG	1	0.924	0.957	68.984	0.018	0.018	0.000	0.000	0.000	0.000
183	A	1782	MET	0	-0.015	-0.006	71.888	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1783	LYS	1	0.926	0.976	71.772	0.022	0.022	0.000	0.000	0.000	0.000
185	A	1784	LYS	1	0.945	0.967	74.408	0.019	0.019	0.000	0.000	0.000	0.000
186	A	1785	ASN	0	-0.019	-0.005	76.711	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1786	MET	0	-0.022	-0.012	74.075	0.001	0.001	0.000	0.000	0.000	0.000
188	A	1787	GLU	-1	-0.906	-0.958	76.303	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	1788	GLN	0	-0.089	-0.047	80.053	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	1789	THR	0	-0.031	-0.021	82.177	0.001	0.001	0.000	0.000	0.000	0.000
191	A	1790	ILE	0	-0.009	-0.012	80.203	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1791	LYS	1	0.903	0.963	84.126	0.017	0.017	0.000	0.000	0.000	0.000
193	A	1792	ASP	-1	-0.854	-0.922	85.898	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	1793	LEU	0	-0.093	-0.026	85.972	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1794	GLN	0	-0.053	-0.019	86.491	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)