FMO DATABASE

FMODB ID: G5741

Calculation Name: 4XW3-A-Xray372

Preferred Name: ATP-dependent RNA helicase DDX1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4XW3

Chain ID: A

ChEMBL ID: CHEMBL2010634

UniProt ID: Q92499

Base Structure: X-ray

Registration Date: 2023-09-23

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2163423.673779
FMO2-HF: Nuclear repulsion	2087569.692779
FMO2-HF: Total energy	-75853.981
FMO2-MP2: Total energy	-76069.534399

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:86:SER)

Summations of interaction energy for fragment #1(A:86: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.
-1.506	1.935	0.339	-1.442	-2.336	-0.001

Interaction energy analysis for fragmet #1(A:86:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.003

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	88	LEU	0	0.010	-0.008	3.402	-2.957	-1.162	-0.006	-0.802	-0.986	0.002
4	A	89	ASN	0	-0.017	-0.009	2.832	-0.640	0.577	0.335	-0.565	-0.987	-0.003
5	A	90	LYS	1	0.981	1.020	4.652	-0.479	-0.377	-0.001	-0.011	-0.089	0.000
6	A	91	TRP	0	0.039	0.025	7.009	0.112	0.112	0.000	0.000	0.000	0.000
7	A	92	GLN	0	-0.042	-0.025	7.917	0.256	0.256	0.000	0.000	0.000	0.000
8	A	93	MET	0	0.030	0.024	11.282	-0.093	-0.093	0.000	0.000	0.000	0.000
9	A	94	ASN	0	0.026	-0.006	9.511	0.363	0.363	0.000	0.000	0.000	0.000
10	A	95	PRO	0	0.016	0.007	8.418	-0.088	-0.088	0.000	0.000	0.000	0.000
11	A	96	TYR	0	-0.038	-0.028	5.872	0.262	0.262	0.000	0.000	0.000	0.000
12	A	97	ASP	-1	-0.781	-0.878	11.529	0.046	0.046	0.000	0.000	0.000	0.000
13	A	98	ARG	1	0.862	0.912	13.001	-0.603	-0.603	0.000	0.000	0.000	0.000
14	A	99	GLY	0	0.022	0.021	17.084	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	100	SER	0	-0.002	-0.015	19.126	0.033	0.033	0.000	0.000	0.000	0.000
16	A	101	ALA	0	0.022	0.017	20.357	0.026	0.026	0.000	0.000	0.000	0.000
17	A	102	PHE	0	-0.028	-0.009	16.783	0.001	0.001	0.000	0.000	0.000	0.000
18	A	103	ALA	0	0.010	0.007	17.011	0.055	0.055	0.000	0.000	0.000	0.000
19	A	104	ILE	0	-0.015	-0.015	12.386	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	105	GLY	0	0.031	0.020	14.099	0.066	0.066	0.000	0.000	0.000	0.000
21	A	106	SER	0	0.003	-0.016	11.529	0.062	0.062	0.000	0.000	0.000	0.000
22	A	107	ASP	-1	-0.792	-0.899	10.774	0.642	0.642	0.000	0.000	0.000	0.000
23	A	108	GLY	0	-0.039	-0.015	10.922	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	109	LEU	0	-0.054	-0.043	11.750	-0.101	-0.101	0.000	0.000	0.000	0.000
25	A	110	CYS	0	-0.036	-0.004	15.291	-0.070	-0.070	0.000	0.000	0.000	0.000
26	A	111	CYS	0	-0.029	-0.003	17.004	0.074	0.074	0.000	0.000	0.000	0.000
27	A	112	GLN	0	0.018	0.002	18.745	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	113	SER	0	0.012	0.019	20.945	0.028	0.028	0.000	0.000	0.000	0.000
29	A	114	ARG	1	0.885	0.943	23.551	-0.216	-0.216	0.000	0.000	0.000	0.000
30	A	115	GLU	-1	-0.844	-0.904	26.308	0.150	0.150	0.000	0.000	0.000	0.000
31	A	116	VAL	0	-0.021	-0.015	28.176	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	117	LYS	1	0.895	0.931	31.668	-0.100	-0.100	0.000	0.000	0.000	0.000
33	A	118	GLU	-1	-0.901	-0.933	28.300	0.107	0.107	0.000	0.000	0.000	0.000
34	A	119	TRP	0	-0.045	-0.024	27.399	0.005	0.005	0.000	0.000	0.000	0.000
35	A	120	HIS	0	-0.014	-0.013	22.365	0.015	0.015	0.000	0.000	0.000	0.000
36	A	121	GLY	0	0.040	0.015	21.519	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	122	CYS	0	-0.087	-0.023	15.422	0.043	0.043	0.000	0.000	0.000	0.000
38	A	123	ARG	1	0.838	0.885	15.669	-0.126	-0.126	0.000	0.000	0.000	0.000
39	A	124	ALA	0	0.028	0.005	13.427	0.066	0.066	0.000	0.000	0.000	0.000
40	A	125	THR	0	-0.075	-0.048	7.868	0.003	0.003	0.000	0.000	0.000	0.000
41	A	126	LYS	1	0.859	0.927	7.969	0.656	0.656	0.000	0.000	0.000	0.000
42	A	127	GLY	0	0.025	0.015	11.957	0.076	0.076	0.000	0.000	0.000	0.000
43	A	128	LEU	0	-0.031	-0.014	15.552	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	129	MET	0	0.006	-0.011	18.498	0.026	0.026	0.000	0.000	0.000	0.000
45	A	130	LYS	1	0.880	0.940	20.582	0.121	0.121	0.000	0.000	0.000	0.000
46	A	131	GLY	0	0.071	0.043	21.866	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	132	LYS	1	0.867	0.943	24.248	0.061	0.061	0.000	0.000	0.000	0.000
48	A	133	HIS	0	-0.026	-0.018	20.827	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	134	TYR	0	-0.024	-0.017	22.014	0.009	0.009	0.000	0.000	0.000	0.000
50	A	135	TYR	0	-0.050	-0.026	19.597	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	136	GLU	-1	-0.740	-0.853	21.344	0.053	0.053	0.000	0.000	0.000	0.000
52	A	137	VAL	0	-0.004	-0.011	21.178	0.015	0.015	0.000	0.000	0.000	0.000
53	A	138	SER	0	-0.040	-0.010	23.366	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	139	CYS	0	0.006	0.012	24.715	0.019	0.019	0.000	0.000	0.000	0.000
55	A	140	HIS	0	-0.021	-0.027	22.774	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	141	ASP	-1	-0.773	-0.898	27.261	0.160	0.160	0.000	0.000	0.000	0.000
57	A	142	GLN	0	-0.022	-0.022	29.951	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	143	GLY	0	0.002	0.031	30.051	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	144	LEU	0	-0.035	-0.015	30.746	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	145	CYS	0	-0.010	-0.002	26.334	0.011	0.011	0.000	0.000	0.000	0.000
61	A	146	ARG	1	0.831	0.904	26.698	-0.092	-0.092	0.000	0.000	0.000	0.000
62	A	147	VAL	0	0.032	0.021	23.909	0.014	0.014	0.000	0.000	0.000	0.000
63	A	148	GLY	0	0.040	0.011	23.337	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	149	TRP	0	0.033	0.017	19.452	0.003	0.003	0.000	0.000	0.000	0.000
65	A	150	SER	0	-0.005	-0.003	20.515	0.007	0.007	0.000	0.000	0.000	0.000
66	A	151	THR	0	0.084	0.040	19.921	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	152	MET	0	-0.002	0.011	14.692	0.014	0.014	0.000	0.000	0.000	0.000
68	A	153	GLN	0	-0.045	-0.019	18.622	0.006	0.006	0.000	0.000	0.000	0.000
69	A	154	ALA	0	-0.057	0.000	21.619	0.006	0.006	0.000	0.000	0.000	0.000
70	A	155	SER	0	0.045	0.026	21.711	0.016	0.016	0.000	0.000	0.000	0.000
71	A	156	LEU	0	-0.022	-0.001	17.784	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	157	ASP	-1	-0.848	-0.911	21.993	0.098	0.098	0.000	0.000	0.000	0.000
73	A	158	LEU	0	0.011	0.012	23.165	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	159	GLY	0	0.035	0.027	25.497	0.001	0.001	0.000	0.000	0.000	0.000
75	A	160	THR	0	-0.099	-0.069	27.954	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	161	ASP	-1	-0.730	-0.866	26.329	0.029	0.029	0.000	0.000	0.000	0.000
77	A	162	LYS	1	0.959	0.978	29.284	0.010	0.010	0.000	0.000	0.000	0.000
78	A	163	PHE	0	-0.005	-0.001	24.312	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	164	GLY	0	0.043	0.018	24.334	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	165	PHE	0	-0.019	0.003	25.521	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	166	GLY	0	0.014	0.002	26.071	0.005	0.005	0.000	0.000	0.000	0.000
82	A	167	PHE	0	-0.004	-0.001	28.019	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	168	GLY	0	0.023	-0.002	28.991	0.010	0.010	0.000	0.000	0.000	0.000
84	A	169	GLY	0	0.062	0.031	31.237	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	170	THR	0	-0.022	-0.006	32.826	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	171	GLY	0	0.033	0.040	35.026	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	172	LYS	1	0.897	0.937	34.841	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	173	LYS	1	0.896	0.957	32.583	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	174	SER	0	-0.053	-0.026	30.370	0.002	0.002	0.000	0.000	0.000	0.000
90	A	175	HIS	0	-0.010	-0.034	29.336	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	176	ASN	0	-0.019	-0.001	30.828	0.000	0.000	0.000	0.000	0.000	0.000
92	A	177	LYS	1	0.926	0.952	32.122	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	178	GLN	0	-0.039	0.010	33.905	0.002	0.002	0.000	0.000	0.000	0.000
94	A	179	PHE	0	-0.013	-0.021	32.067	0.002	0.002	0.000	0.000	0.000	0.000
95	A	180	ASP	-1	-0.889	-0.933	36.386	0.019	0.019	0.000	0.000	0.000	0.000
96	A	181	ASN	0	-0.018	-0.023	37.331	0.006	0.006	0.000	0.000	0.000	0.000
97	A	182	TYR	0	-0.034	-0.056	32.917	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	183	GLY	0	-0.006	0.011	36.078	0.004	0.004	0.000	0.000	0.000	0.000
99	A	184	GLU	-1	-0.874	-0.937	36.063	0.038	0.038	0.000	0.000	0.000	0.000
100	A	185	GLU	-1	-0.901	-0.952	35.770	0.057	0.057	0.000	0.000	0.000	0.000
101	A	186	PHE	0	-0.081	-0.052	29.156	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	187	THR	0	0.014	-0.001	32.322	0.007	0.007	0.000	0.000	0.000	0.000
103	A	188	MET	0	0.007	0.008	30.663	0.004	0.004	0.000	0.000	0.000	0.000
104	A	189	HIS	0	-0.009	-0.010	30.225	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	190	ASP	-1	-0.806	-0.871	31.206	0.064	0.064	0.000	0.000	0.000	0.000
106	A	191	THR	0	-0.051	-0.036	26.173	0.013	0.013	0.000	0.000	0.000	0.000
107	A	192	ILE	0	-0.028	-0.015	26.954	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	193	GLY	0	0.041	0.026	25.928	0.005	0.005	0.000	0.000	0.000	0.000
109	A	194	CYS	0	-0.050	-0.032	23.593	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	195	TYR	0	0.012	-0.004	24.365	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	196	LEU	0	-0.021	-0.009	22.125	0.004	0.004	0.000	0.000	0.000	0.000
112	A	197	ASP	-1	-0.840	-0.930	25.212	-0.067	-0.067	0.000	0.000	0.000	0.000
113	A	198	ILE	0	-0.006	0.001	23.005	0.007	0.007	0.000	0.000	0.000	0.000
114	A	199	ASP	-1	-0.906	-0.962	26.418	-0.098	-0.098	0.000	0.000	0.000	0.000
115	A	200	LYS	1	0.914	0.955	28.975	0.046	0.046	0.000	0.000	0.000	0.000
116	A	201	GLY	0	-0.047	-0.004	29.356	0.004	0.004	0.000	0.000	0.000	0.000
117	A	202	HIS	0	-0.010	-0.003	29.814	0.006	0.006	0.000	0.000	0.000	0.000
118	A	203	VAL	0	0.030	0.020	27.116	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	204	LYS	1	0.903	0.962	28.963	0.013	0.013	0.000	0.000	0.000	0.000
120	A	205	PHE	0	0.050	0.018	26.590	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	206	SER	0	-0.020	-0.006	29.853	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	207	LYS	1	0.859	0.923	30.601	-0.046	-0.046	0.000	0.000	0.000	0.000
123	A	208	ASN	0	-0.021	-0.020	31.580	0.000	0.000	0.000	0.000	0.000	0.000
124	A	209	GLY	0	0.033	0.020	31.905	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	210	LYS	1	0.920	0.975	33.176	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	211	ASP	-1	-0.868	-0.949	34.352	0.005	0.005	0.000	0.000	0.000	0.000
127	A	212	LEU	0	-0.019	-0.002	33.123	0.001	0.001	0.000	0.000	0.000	0.000
128	A	213	GLY	0	0.026	0.028	35.543	0.000	0.000	0.000	0.000	0.000	0.000
129	A	214	LEU	0	-0.050	-0.018	33.278	0.002	0.002	0.000	0.000	0.000	0.000
130	A	215	ALA	0	-0.007	0.010	31.836	0.002	0.002	0.000	0.000	0.000	0.000
131	A	216	PHE	0	-0.003	-0.017	30.386	0.002	0.002	0.000	0.000	0.000	0.000
132	A	217	GLU	-1	-0.878	-0.933	32.196	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	218	ILE	0	-0.054	-0.031	26.418	0.002	0.002	0.000	0.000	0.000	0.000
134	A	219	PRO	0	0.042	0.028	29.634	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	220	PRO	0	0.036	-0.009	30.863	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	221	HIS	0	-0.048	-0.033	28.999	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	222	MET	0	0.006	0.012	25.292	0.001	0.001	0.000	0.000	0.000	0.000
138	A	223	LYS	1	0.913	0.978	26.145	0.046	0.046	0.000	0.000	0.000	0.000
139	A	224	ASN	0	-0.041	-0.027	24.894	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	225	GLN	0	-0.003	0.003	22.042	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	226	ALA	0	0.021	0.011	17.705	0.007	0.007	0.000	0.000	0.000	0.000
142	A	227	LEU	0	-0.020	-0.008	19.666	0.019	0.019	0.000	0.000	0.000	0.000
143	A	228	PHE	0	-0.004	0.000	12.855	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	229	PRO	0	-0.008	0.010	16.164	0.016	0.016	0.000	0.000	0.000	0.000
145	A	230	ALA	0	0.002	0.005	17.555	0.018	0.018	0.000	0.000	0.000	0.000
146	A	231	CYS	0	-0.036	-0.003	19.934	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	232	VAL	0	-0.010	0.000	21.737	0.013	0.013	0.000	0.000	0.000	0.000
148	A	233	LEU	0	-0.002	-0.008	21.821	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	234	LYS	1	0.950	0.981	25.793	-0.095	-0.095	0.000	0.000	0.000	0.000
150	A	235	ASN	0	-0.012	-0.015	27.688	0.002	0.002	0.000	0.000	0.000	0.000
151	A	236	ALA	0	0.011	0.014	26.487	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	237	GLU	-1	-0.833	-0.930	22.342	0.263	0.263	0.000	0.000	0.000	0.000
153	A	238	LEU	0	-0.014	-0.017	21.986	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	239	LYS	1	0.949	0.994	17.608	-0.243	-0.243	0.000	0.000	0.000	0.000
155	A	240	PHE	0	0.006	-0.014	17.083	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	241	ASN	0	0.046	0.014	17.876	0.018	0.018	0.000	0.000	0.000	0.000
157	A	242	PHE	0	-0.006	-0.027	14.273	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	243	GLY	0	0.044	0.012	17.230	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	244	GLU	-1	-0.946	-0.949	12.903	-0.118	-0.118	0.000	0.000	0.000	0.000
160	A	245	GLU	-1	-0.950	-0.959	16.304	0.194	0.194	0.000	0.000	0.000	0.000
161	A	246	GLU	-1	-0.938	-0.964	19.185	0.028	0.028	0.000	0.000	0.000	0.000
162	A	247	PHE	0	-0.091	-0.049	20.801	0.006	0.006	0.000	0.000	0.000	0.000
163	A	248	LYS	1	0.947	0.973	24.456	-0.114	-0.114	0.000	0.000	0.000	0.000
164	A	249	PHE	0	-0.019	-0.023	27.443	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	250	PRO	0	0.005	0.008	27.031	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	251	PRO	0	-0.034	0.007	25.212	0.000	0.000	0.000	0.000	0.000	0.000
167	A	252	LYS	1	0.923	0.959	28.302	0.000	0.000	0.000	0.000	0.000	0.000
168	A	253	ASP	-1	-0.889	-0.969	30.274	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	254	GLY	0	-0.012	-0.017	29.725	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	255	PHE	0	-0.061	-0.018	26.015	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	256	VAL	0	0.026	0.013	21.745	0.006	0.006	0.000	0.000	0.000	0.000
172	A	257	ALA	0	0.064	0.024	19.150	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	258	LEU	0	-0.014	-0.002	16.389	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	259	SER	0	-0.092	-0.080	14.165	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	260	LYS	1	0.903	0.959	14.828	0.071	0.071	0.000	0.000	0.000	0.000
176	A	261	ALA	0	-0.012	0.005	16.757	0.001	0.001	0.000	0.000	0.000	0.000
177	A	262	PRO	0	0.014	0.000	16.102	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	263	ASP	-1	-0.850	-0.931	13.118	-0.529	-0.529	0.000	0.000	0.000	0.000
179	A	264	GLY	0	-0.045	-0.019	15.007	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	265	TYR	0	-0.047	-0.023	17.667	0.023	0.023	0.000	0.000	0.000	0.000
181	A	266	ILE	0	-0.033	-0.005	12.728	0.035	0.035	0.000	0.000	0.000	0.000
182	A	267	VAL	0	0.008	0.011	13.734	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	268	LYS	1	0.908	0.950	5.657	1.585	1.585	0.000	0.000	0.000	0.000
184	A	269	SER	0	0.032	0.016	9.917	0.068	0.068	0.000	0.000	0.000	0.000
185	A	270	GLN	0	-0.009	-0.034	10.341	-0.076	-0.076	0.000	0.000	0.000	0.000
186	A	271	HIS	0	-0.032	0.005	11.506	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	272	SER	0	-0.012	-0.017	6.613	0.030	0.030	0.000	0.000	0.000	0.000
188	A	273	GLY	0	0.041	0.014	6.649	-0.091	-0.091	0.000	0.000	0.000	0.000
189	A	274	ASN	0	-0.003	0.009	5.940	0.161	0.161	0.000	0.000	0.000	0.000
190	A	275	ALA	0	0.007	0.012	3.158	-0.346	-0.019	0.011	-0.064	-0.274	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:86:SER)