FMO DATABASE

FMODB ID: NN67Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2169957.718053
FMO2-HF: Nuclear repulsion	2094102.858338
FMO2-HF: Total energy	-75854.859714
FMO2-MP2: Total energy	-76070.576648

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.
-6.081	-2.498	0.205	-1.506	-2.283	0.002

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 : 0.032 / 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	88	LEU	0	0.039	0.012	3.783	-3.042	-1.164	0.001	-0.897	-0.982	0.003
4	A	89	ASN	0	-0.007	0.007	2.916	0.117	1.341	0.193	-0.493	-0.925	-0.001
5	A	90	LYS	1	0.864	0.931	4.609	-0.217	-0.077	-0.001	-0.033	-0.106	0.000
6	A	91	TRP	0	0.042	0.040	6.491	0.524	0.524	0.000	0.000	0.000	0.000
7	A	92	GLN	0	-0.023	-0.017	7.782	-0.360	-0.360	0.000	0.000	0.000	0.000
8	A	93	MET	0	0.026	0.030	11.111	0.157	0.157	0.000	0.000	0.000	0.000
9	A	94	ASN	0	0.018	-0.004	9.722	0.193	0.193	0.000	0.000	0.000	0.000
10	A	95	PRO	0	0.000	0.000	8.209	-0.112	-0.112	0.000	0.000	0.000	0.000
11	A	96	TYR	0	-0.029	-0.039	5.982	0.170	0.170	0.000	0.000	0.000	0.000
12	A	97	ASP	-1	-0.766	-0.862	11.566	0.665	0.665	0.000	0.000	0.000	0.000
13	A	98	ARG	1	0.867	0.917	13.563	-0.451	-0.451	0.000	0.000	0.000	0.000
14	A	99	GLY	0	0.029	0.027	16.931	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	100	SER	0	-0.001	-0.014	19.183	0.005	0.005	0.000	0.000	0.000	0.000
16	A	101	ALA	0	0.017	0.012	20.345	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	102	PHE	0	-0.008	-0.004	16.807	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	103	ALA	0	-0.009	-0.003	16.905	0.029	0.029	0.000	0.000	0.000	0.000
19	A	104	ILE	0	-0.002	-0.017	12.691	0.011	0.011	0.000	0.000	0.000	0.000
20	A	105	GLY	0	0.040	0.031	14.280	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	106	SER	0	0.014	-0.008	11.272	0.062	0.062	0.000	0.000	0.000	0.000
22	A	107	ASP	-1	-0.725	-0.854	10.345	-0.161	-0.161	0.000	0.000	0.000	0.000
23	A	108	GLY	0	-0.031	0.000	10.625	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	109	LEU	0	-0.044	-0.026	11.513	0.117	0.117	0.000	0.000	0.000	0.000
25	A	110	CYS	0	0.038	0.023	14.960	0.024	0.024	0.000	0.000	0.000	0.000
26	A	111	CYS	0	-0.079	-0.033	16.701	0.035	0.035	0.000	0.000	0.000	0.000
27	A	112	GLN	0	-0.006	-0.015	18.746	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	113	SER	0	-0.008	0.008	20.784	0.023	0.023	0.000	0.000	0.000	0.000
29	A	114	ARG	1	0.841	0.891	23.500	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	115	GLU	-1	-0.860	-0.908	26.297	0.112	0.112	0.000	0.000	0.000	0.000
31	A	116	VAL	0	-0.005	-0.013	28.344	0.003	0.003	0.000	0.000	0.000	0.000
32	A	117	LYS	1	0.873	0.905	31.721	-0.086	-0.086	0.000	0.000	0.000	0.000
33	A	118	GLU	-1	-0.792	-0.857	28.345	0.102	0.102	0.000	0.000	0.000	0.000
34	A	119	TRP	0	-0.018	-0.004	27.394	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	120	HIS	0	-0.023	-0.010	22.114	0.035	0.035	0.000	0.000	0.000	0.000
36	A	121	GLY	0	0.070	0.024	21.466	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	122	CYS	0	-0.104	-0.029	15.273	0.032	0.032	0.000	0.000	0.000	0.000
38	A	123	ARG	1	0.848	0.903	15.756	-0.573	-0.573	0.000	0.000	0.000	0.000
39	A	124	ALA	0	0.058	0.015	13.414	0.055	0.055	0.000	0.000	0.000	0.000
40	A	125	THR	0	-0.078	-0.059	7.771	0.029	0.029	0.000	0.000	0.000	0.000
41	A	126	LYS	1	0.847	0.927	8.079	-0.456	-0.456	0.000	0.000	0.000	0.000
42	A	127	GLY	0	0.026	0.010	12.294	-0.112	-0.112	0.000	0.000	0.000	0.000
43	A	128	LEU	0	-0.045	-0.012	16.082	0.034	0.034	0.000	0.000	0.000	0.000
44	A	129	MET	0	0.008	-0.004	18.756	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	130	LYS	1	0.839	0.910	20.997	-0.235	-0.235	0.000	0.000	0.000	0.000
46	A	131	GLY	0	0.065	0.033	22.157	0.012	0.012	0.000	0.000	0.000	0.000
47	A	132	LYS	1	0.786	0.898	24.481	-0.107	-0.107	0.000	0.000	0.000	0.000
48	A	133	HIS	0	-0.018	-0.016	20.411	0.000	0.000	0.000	0.000	0.000	0.000
49	A	134	TYR	0	-0.017	-0.023	22.144	0.009	0.009	0.000	0.000	0.000	0.000
50	A	135	TYR	0	-0.058	-0.038	19.473	0.006	0.006	0.000	0.000	0.000	0.000
51	A	136	GLU	-1	-0.752	-0.871	21.116	0.030	0.030	0.000	0.000	0.000	0.000
52	A	137	VAL	0	0.000	-0.016	21.108	0.014	0.014	0.000	0.000	0.000	0.000
53	A	138	SER	0	-0.009	0.017	22.938	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	139	CYS	0	-0.009	0.005	24.229	0.009	0.009	0.000	0.000	0.000	0.000
55	A	140	HIS	0	-0.036	-0.045	21.506	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	141	ASP	-1	-0.761	-0.872	26.748	0.043	0.043	0.000	0.000	0.000	0.000
57	A	142	GLN	0	-0.032	-0.029	29.567	0.005	0.005	0.000	0.000	0.000	0.000
58	A	143	GLY	0	0.012	0.023	29.807	0.002	0.002	0.000	0.000	0.000	0.000
59	A	144	LEU	0	-0.021	-0.008	30.587	0.004	0.004	0.000	0.000	0.000	0.000
60	A	145	CYS	0	-0.016	-0.011	26.562	0.009	0.009	0.000	0.000	0.000	0.000
61	A	146	ARG	1	0.784	0.870	26.780	-0.177	-0.177	0.000	0.000	0.000	0.000
62	A	147	VAL	0	0.019	0.014	23.737	0.019	0.019	0.000	0.000	0.000	0.000
63	A	148	GLY	0	0.041	0.007	23.176	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	149	TRP	0	0.017	0.016	19.487	0.032	0.032	0.000	0.000	0.000	0.000
65	A	150	SER	0	-0.003	-0.004	20.896	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	151	THR	0	0.070	0.042	20.317	0.043	0.043	0.000	0.000	0.000	0.000
67	A	152	MET	0	-0.005	0.023	15.327	0.036	0.036	0.000	0.000	0.000	0.000
68	A	153	GLN	0	-0.027	-0.013	19.059	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	154	ALA	0	-0.058	-0.001	22.194	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	155	SER	0	0.030	0.012	22.025	0.036	0.036	0.000	0.000	0.000	0.000
71	A	156	LEU	0	0.002	0.008	18.201	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	157	ASP	-1	-0.814	-0.890	22.268	0.162	0.162	0.000	0.000	0.000	0.000
73	A	158	LEU	0	0.013	0.014	23.115	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	159	GLY	0	0.024	0.030	25.544	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	160	THR	0	-0.097	-0.077	28.167	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	161	ASP	-1	-0.747	-0.878	26.606	0.255	0.255	0.000	0.000	0.000	0.000
77	A	162	LYS	1	0.968	0.988	29.832	-0.202	-0.202	0.000	0.000	0.000	0.000
78	A	163	PHE	0	0.023	0.000	24.934	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	164	GLY	0	0.035	0.009	24.813	0.031	0.031	0.000	0.000	0.000	0.000
80	A	165	PHE	0	-0.026	-0.003	25.812	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	166	GLY	0	0.017	0.001	26.078	0.017	0.017	0.000	0.000	0.000	0.000
82	A	167	PHE	0	0.024	0.012	28.026	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	168	GLY	0	0.026	0.001	28.811	0.009	0.009	0.000	0.000	0.000	0.000
84	A	169	GLY	0	0.038	0.034	31.013	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	170	THR	0	0.015	0.015	32.937	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	171	GLY	0	0.031	0.024	35.621	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	172	LYS	1	0.859	0.936	34.928	-0.081	-0.081	0.000	0.000	0.000	0.000
88	A	173	LYS	1	0.874	0.963	32.417	-0.111	-0.111	0.000	0.000	0.000	0.000
89	A	174	SER	0	-0.028	-0.021	29.772	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	175	HIS	0	-0.037	-0.034	29.735	0.008	0.008	0.000	0.000	0.000	0.000
91	A	176	ASN	0	-0.017	-0.001	31.248	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	177	LYS	1	0.913	0.957	31.781	-0.168	-0.168	0.000	0.000	0.000	0.000
93	A	178	GLN	0	-0.035	0.011	34.320	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	179	PHE	0	0.005	-0.026	32.256	0.010	0.010	0.000	0.000	0.000	0.000
95	A	180	ASP	-1	-0.848	-0.921	36.648	0.102	0.102	0.000	0.000	0.000	0.000
96	A	181	ASN	0	-0.007	-0.012	37.217	0.004	0.004	0.000	0.000	0.000	0.000
97	A	182	TYR	0	-0.039	-0.057	32.494	0.003	0.003	0.000	0.000	0.000	0.000
98	A	183	GLY	0	0.015	0.014	35.731	0.001	0.001	0.000	0.000	0.000	0.000
99	A	184	GLU	-1	-0.842	-0.905	35.900	0.042	0.042	0.000	0.000	0.000	0.000
100	A	185	GLU	-1	-0.882	-0.951	35.500	0.065	0.065	0.000	0.000	0.000	0.000
101	A	186	PHE	0	-0.076	-0.032	28.853	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	187	THR	0	0.029	0.005	31.970	0.003	0.003	0.000	0.000	0.000	0.000
103	A	188	MET	0	-0.001	0.001	30.353	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	189	HIS	0	0.002	-0.005	29.662	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	190	ASP	-1	-0.802	-0.877	30.227	0.040	0.040	0.000	0.000	0.000	0.000
106	A	191	THR	0	-0.060	-0.042	25.760	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	192	ILE	0	-0.017	-0.001	26.787	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	193	GLY	0	0.047	0.029	25.709	0.001	0.001	0.000	0.000	0.000	0.000
109	A	194	CYS	0	-0.042	-0.026	23.298	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	195	TYR	0	0.032	0.005	24.170	0.006	0.006	0.000	0.000	0.000	0.000
111	A	196	LEU	0	-0.025	-0.006	22.038	0.006	0.006	0.000	0.000	0.000	0.000
112	A	197	ASP	-1	-0.829	-0.932	25.293	0.141	0.141	0.000	0.000	0.000	0.000
113	A	198	ILE	0	-0.004	0.000	22.834	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	199	ASP	-1	-0.846	-0.905	26.480	0.191	0.191	0.000	0.000	0.000	0.000
115	A	200	LYS	1	0.824	0.900	29.079	-0.120	-0.120	0.000	0.000	0.000	0.000
116	A	201	GLY	0	-0.028	-0.004	29.686	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	202	HIS	0	0.005	0.008	30.048	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	203	VAL	0	0.034	0.011	26.849	0.012	0.012	0.000	0.000	0.000	0.000
119	A	204	LYS	1	0.815	0.920	28.831	-0.107	-0.107	0.000	0.000	0.000	0.000
120	A	205	PHE	0	0.054	0.022	26.194	0.011	0.011	0.000	0.000	0.000	0.000
121	A	206	SER	0	-0.009	-0.003	29.551	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	207	LYS	1	0.815	0.902	30.233	-0.043	-0.043	0.000	0.000	0.000	0.000
123	A	208	ASN	0	-0.014	-0.026	31.118	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	209	GLY	0	0.033	0.024	31.710	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	210	LYS	1	0.838	0.927	33.128	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	211	ASP	-1	-0.807	-0.924	33.867	0.085	0.085	0.000	0.000	0.000	0.000
127	A	212	LEU	0	-0.032	-0.004	32.563	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	213	GLY	0	0.019	0.024	35.310	0.001	0.001	0.000	0.000	0.000	0.000
129	A	214	LEU	0	-0.045	-0.022	33.302	0.006	0.006	0.000	0.000	0.000	0.000
130	A	215	ALA	0	0.005	0.021	31.352	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	216	PHE	0	-0.018	-0.037	30.457	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	217	GLU	-1	-0.805	-0.877	32.171	0.130	0.130	0.000	0.000	0.000	0.000
133	A	218	ILE	0	-0.027	-0.018	27.013	0.004	0.004	0.000	0.000	0.000	0.000
134	A	219	PRO	0	0.035	0.013	30.419	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	220	PRO	0	0.046	-0.006	31.497	0.013	0.013	0.000	0.000	0.000	0.000
136	A	221	HIS	0	-0.062	-0.041	29.783	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	222	MET	0	-0.017	0.022	26.043	0.009	0.009	0.000	0.000	0.000	0.000
138	A	223	LYS	1	0.898	0.969	26.807	-0.164	-0.164	0.000	0.000	0.000	0.000
139	A	224	ASN	0	-0.023	-0.018	25.558	0.004	0.004	0.000	0.000	0.000	0.000
140	A	225	GLN	0	-0.022	-0.016	22.606	0.030	0.030	0.000	0.000	0.000	0.000
141	A	226	ALA	0	0.028	0.017	17.753	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	227	LEU	0	-0.017	-0.009	19.892	0.008	0.008	0.000	0.000	0.000	0.000
143	A	228	PHE	0	0.007	0.000	13.444	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	229	PRO	0	-0.021	0.003	16.328	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	230	ALA	0	-0.004	0.000	17.646	0.059	0.059	0.000	0.000	0.000	0.000
146	A	231	CYS	0	-0.056	-0.009	19.778	-0.045	-0.045	0.000	0.000	0.000	0.000
147	A	232	VAL	0	-0.003	-0.001	21.756	0.027	0.027	0.000	0.000	0.000	0.000
148	A	233	LEU	0	-0.014	-0.001	21.834	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	234	LYS	1	0.846	0.899	25.640	-0.103	-0.103	0.000	0.000	0.000	0.000
150	A	235	ASN	0	-0.021	-0.014	27.916	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	236	ALA	0	0.005	0.022	26.545	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	237	GLU	-1	-0.796	-0.884	22.322	0.024	0.024	0.000	0.000	0.000	0.000
153	A	238	LEU	0	-0.006	-0.003	21.889	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	239	LYS	1	0.816	0.903	16.756	0.082	0.082	0.000	0.000	0.000	0.000
155	A	240	PHE	0	-0.006	-0.013	16.864	0.008	0.008	0.000	0.000	0.000	0.000
156	A	241	ASN	0	0.042	-0.005	17.361	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	242	PHE	0	-0.006	-0.012	13.957	0.029	0.029	0.000	0.000	0.000	0.000
158	A	243	GLY	0	0.048	0.024	17.128	0.023	0.023	0.000	0.000	0.000	0.000
159	A	244	GLU	-1	-0.866	-0.888	12.547	-0.087	-0.087	0.000	0.000	0.000	0.000
160	A	245	GLU	-1	-0.837	-0.897	15.946	-0.141	-0.141	0.000	0.000	0.000	0.000
161	A	246	GLU	-1	-0.932	-0.956	18.804	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	247	PHE	0	-0.101	-0.052	20.607	0.009	0.009	0.000	0.000	0.000	0.000
163	A	248	LYS	1	0.930	0.955	24.203	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	249	PHE	0	-0.006	-0.009	27.180	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	250	PRO	0	0.018	0.018	26.519	0.013	0.013	0.000	0.000	0.000	0.000
166	A	251	PRO	0	-0.038	0.002	24.953	0.003	0.003	0.000	0.000	0.000	0.000
167	A	252	LYS	1	0.885	0.923	28.033	-0.075	-0.075	0.000	0.000	0.000	0.000
168	A	253	ASP	-1	-0.836	-0.921	30.138	0.084	0.084	0.000	0.000	0.000	0.000
169	A	254	GLY	0	0.029	0.015	29.859	0.007	0.007	0.000	0.000	0.000	0.000
170	A	255	PHE	0	-0.056	-0.009	25.869	0.010	0.010	0.000	0.000	0.000	0.000
171	A	256	VAL	0	0.032	0.010	21.720	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	257	ALA	0	0.071	0.025	19.012	0.018	0.018	0.000	0.000	0.000	0.000
173	A	258	LEU	0	-0.022	-0.003	16.492	0.010	0.010	0.000	0.000	0.000	0.000
174	A	259	SER	0	-0.064	-0.080	13.612	0.047	0.047	0.000	0.000	0.000	0.000
175	A	260	LYS	1	0.825	0.904	14.128	0.044	0.044	0.000	0.000	0.000	0.000
176	A	261	ALA	0	0.000	0.009	16.503	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	262	PRO	0	0.010	0.000	15.714	0.026	0.026	0.000	0.000	0.000	0.000
178	A	263	ASP	-1	-0.872	-0.938	11.893	0.455	0.455	0.000	0.000	0.000	0.000
179	A	264	GLY	0	-0.021	-0.008	14.729	0.058	0.058	0.000	0.000	0.000	0.000
180	A	265	TYR	0	-0.062	-0.031	17.668	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	266	ILE	0	-0.019	-0.010	12.728	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	267	VAL	0	-0.003	0.007	13.981	0.039	0.039	0.000	0.000	0.000	0.000
183	A	268	LYS	1	0.892	0.930	6.094	-3.172	-3.172	0.000	0.000	0.000	0.000
184	A	269	SER	0	0.007	-0.002	10.760	-0.157	-0.157	0.000	0.000	0.000	0.000
185	A	270	GLN	0	-0.008	-0.037	10.897	0.190	0.190	0.000	0.000	0.000	0.000
186	A	271	HIS	0	-0.061	-0.020	12.214	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	272	SER	0	-0.014	-0.015	7.229	0.239	0.239	0.000	0.000	0.000	0.000
188	A	273	GLY	0	0.040	0.014	7.012	-0.411	-0.411	0.000	0.000	0.000	0.000
189	A	274	ASN	0	0.006	0.013	5.973	0.697	0.697	0.000	0.000	0.000	0.000
190	A	275	ALA	0	0.014	0.033	3.368	-0.536	-0.195	0.012	-0.083	-0.270	0.000

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