FMO DATABASE

FMODB ID: QNJYY

Calculation Name: 3JRV-A-Xray540

Preferred Name: ATP-dependent RNA helicase DDX3X

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3JRV

Chain ID: A

ChEMBL ID: CHEMBL5553

UniProt ID: O00571

Base Structure: X-ray

Registration Date: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	282
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1464164.279592
FMO2-HF: Nuclear repulsion	1404488.132366
FMO2-HF: Total energy	-59676.147226
FMO2-MP2: Total energy	-59848.76218

3D Structure Molmil

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:6:ASP)

Summations of interaction energy for fragment #1(A:6:ASP)

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.
-5.226	-2.614	0.054	-1.015	-1.652	0.002

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.124 / q_NPA : -0.044

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].
4	A	7	TYR	0	-0.115	0.046	4.497	-0.009	0.327	0.000	-0.180	-0.157	0.000
5	A	8	GLU	0	0.062	-0.162	3.685	0.060	1.507	-0.002	-0.802	-0.644	0.005
6	A	8	GLU	-1	-1.005	-0.833	4.458	-3.360	-3.252	-0.001	-0.007	-0.100	0.000
7	A	9	ASP	0	0.016	-0.111	3.527	2.622	2.852	-0.001	-0.069	-0.159	0.000
8	A	9	ASP	-1	-1.015	-0.871	3.602	-10.281	-9.905	0.060	0.053	-0.489	-0.003
9	A	10	ALA	0	0.074	-0.125	5.102	0.944	1.059	-0.002	-0.010	-0.103	0.000
10	A	10	ALA	0	-0.097	0.095	6.203	0.209	0.209	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.037	-0.113	6.237	-0.153	-0.153	0.000	0.000	0.000	0.000
12	A	11	VAL	0	-0.106	0.095	7.519	0.021	0.021	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.051	-0.094	9.302	0.295	0.295	0.000	0.000	0.000	0.000
14	A	12	PHE	0	-0.136	0.083	9.988	0.067	0.067	0.000	0.000	0.000	0.000
15	A	13	TYR	0	0.148	-0.116	12.654	-0.089	-0.089	0.000	0.000	0.000	0.000
16	A	13	TYR	0	-0.113	0.085	11.490	0.010	0.010	0.000	0.000	0.000	0.000
17	A	14	PHE	0	0.077	-0.071	15.197	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	14	PHE	0	-0.106	0.058	16.760	0.017	0.017	0.000	0.000	0.000	0.000
19	A	15	VAL	0	0.065	-0.108	16.655	0.049	0.049	0.000	0.000	0.000	0.000
20	A	15	VAL	0	-0.078	0.120	15.527	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	16	ASP	0	0.072	-0.100	17.921	0.018	0.018	0.000	0.000	0.000	0.000
22	A	16	ASP	-1	-0.991	-0.851	19.087	-0.439	-0.439	0.000	0.000	0.000	0.000
23	A	17	ASP	0	0.122	-0.118	20.745	0.004	0.004	0.000	0.000	0.000	0.000
24	A	17	ASP	-1	-0.973	-0.828	21.152	-0.153	-0.153	0.000	0.000	0.000	0.000
25	A	18	ASP	0	0.076	-0.150	22.823	0.008	0.008	0.000	0.000	0.000	0.000
26	A	18	ASP	-1	-0.971	-0.828	26.393	-0.166	-0.166	0.000	0.000	0.000	0.000
27	A	19	LYS	0	-0.040	-0.143	25.621	0.014	0.014	0.000	0.000	0.000	0.000
28	A	19	LYS	1	0.841	1.000	27.203	0.072	0.072	0.000	0.000	0.000	0.000
29	A	20	ILE	0	0.083	-0.082	25.144	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	20	ILE	0	-0.017	0.137	22.910	0.001	0.001	0.000	0.000	0.000	0.000
31	A	21	CYS	0	0.064	-0.080	26.295	0.006	0.006	0.000	0.000	0.000	0.000
32	A	21	CYS	0	-0.127	0.089	29.050	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	22	SER	0	0.065	-0.114	26.169	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	22	SER	0	0.032	0.103	25.205	0.000	0.000	0.000	0.000	0.000	0.000
35	A	23	ARG	0	0.076	-0.056	25.794	0.002	0.002	0.000	0.000	0.000	0.000
36	A	23	ARG	1	0.784	1.009	28.516	-0.124	-0.124	0.000	0.000	0.000	0.000
37	A	24	ASP	0	0.061	-0.143	24.978	0.012	0.012	0.000	0.000	0.000	0.000
38	A	24	ASP	-1	-1.010	-0.847	24.392	0.137	0.137	0.000	0.000	0.000	0.000
39	A	25	SER	0	0.051	-0.078	21.379	0.033	0.033	0.000	0.000	0.000	0.000
40	A	25	SER	0	-0.026	0.077	21.469	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	26	ILE	0	0.003	-0.089	21.051	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	26	ILE	0	-0.081	0.096	24.387	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	27	ILE	0	0.134	-0.090	21.104	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	27	ILE	0	-0.067	0.098	19.283	0.000	0.000	0.000	0.000	0.000	0.000
45	A	28	ASP	0	0.128	-0.110	17.147	0.040	0.040	0.000	0.000	0.000	0.000
46	A	28	ASP	-1	-1.002	-0.840	16.876	0.308	0.308	0.000	0.000	0.000	0.000
47	A	29	LEU	0	0.116	-0.074	16.747	0.010	0.010	0.000	0.000	0.000	0.000
48	A	29	LEU	0	-0.131	0.072	19.278	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	30	ILE	0	0.044	-0.100	18.345	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	30	ILE	0	-0.107	0.073	20.358	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	31	ASP	0	0.100	-0.126	16.147	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	31	ASP	-1	-0.999	-0.841	14.592	0.672	0.672	0.000	0.000	0.000	0.000
53	A	32	GLU	0	0.093	-0.087	13.536	0.062	0.062	0.000	0.000	0.000	0.000
54	A	32	GLU	-1	-0.808	-0.736	13.019	-0.109	-0.109	0.000	0.000	0.000	0.000
55	A	33	TYR	0	0.148	-0.079	14.423	-0.071	-0.071	0.000	0.000	0.000	0.000
56	A	33	TYR	0	-0.082	0.105	18.683	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	34	ILE	0	0.044	-0.115	17.073	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	34	ILE	0	-0.103	0.094	16.640	0.006	0.006	0.000	0.000	0.000	0.000
59	A	35	THR	0	0.029	-0.107	12.389	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	35	THR	0	-0.044	0.103	10.233	0.078	0.078	0.000	0.000	0.000	0.000
61	A	36	TRP	0	0.111	-0.055	13.083	-0.076	-0.076	0.000	0.000	0.000	0.000
62	A	36	TRP	0	-0.040	0.085	13.909	0.044	0.044	0.000	0.000	0.000	0.000
63	A	37	ARG	0	0.044	-0.116	14.223	-0.108	-0.108	0.000	0.000	0.000	0.000
64	A	37	ARG	1	0.720	0.967	17.810	0.066	0.066	0.000	0.000	0.000	0.000
65	A	38	ASN	0	0.052	-0.059	13.747	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	38	ASN	0	-0.158	0.044	11.810	0.026	0.026	0.000	0.000	0.000	0.000
67	A	39	HIS	0	0.098	-0.098	11.032	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	39	HIS	0	-0.117	0.098	7.378	0.111	0.111	0.000	0.000	0.000	0.000
69	A	40	VAL	0	0.046	-0.102	11.720	-0.215	-0.215	0.000	0.000	0.000	0.000
70	A	40	VAL	0	-0.056	0.105	15.524	0.005	0.005	0.000	0.000	0.000	0.000
71	A	41	ILE	0	0.033	-0.100	14.610	-0.073	-0.073	0.000	0.000	0.000	0.000
72	A	41	ILE	0	-0.072	0.086	15.877	0.012	0.012	0.000	0.000	0.000	0.000
73	A	42	VAL	0	0.018	-0.097	11.507	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	42	VAL	0	-0.085	0.087	9.668	0.049	0.049	0.000	0.000	0.000	0.000
75	A	43	PHE	0	0.023	-0.101	10.782	0.048	0.048	0.000	0.000	0.000	0.000
76	A	43	PHE	0	-0.094	0.098	6.492	-0.110	-0.110	0.000	0.000	0.000	0.000
77	A	44	ASN	0	0.100	-0.043	12.035	-0.095	-0.095	0.000	0.000	0.000	0.000
78	A	44	ASN	0	-0.168	0.008	15.844	0.060	0.060	0.000	0.000	0.000	0.000
79	A	45	LYS	0	0.099	-0.093	14.503	-0.044	-0.044	0.000	0.000	0.000	0.000
80	A	45	LYS	1	0.875	1.082	11.155	1.507	1.507	0.000	0.000	0.000	0.000
81	A	46	ASP	0	0.154	-0.100	15.485	0.073	0.073	0.000	0.000	0.000	0.000
82	A	46	ASP	-1	-0.965	-0.808	19.425	-0.395	-0.395	0.000	0.000	0.000	0.000
83	A	47	ILE	0	0.116	-0.122	19.049	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	47	ILE	0	-0.094	0.119	20.014	0.006	0.006	0.000	0.000	0.000	0.000
85	A	48	THR	0	-0.052	-0.113	20.234	0.041	0.041	0.000	0.000	0.000	0.000
86	A	48	THR	0	-0.076	0.004	23.165	0.008	0.008	0.000	0.000	0.000	0.000
87	A	49	SER	0	-0.042	-0.078	20.173	0.051	0.051	0.000	0.000	0.000	0.000
88	A	49	SER	0	-0.048	0.081	19.283	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	50	CYS	0	0.050	-0.058	19.497	-0.054	-0.054	0.000	0.000	0.000	0.000
90	A	50	CYS	0	-0.103	0.061	20.001	0.018	0.018	0.000	0.000	0.000	0.000
91	A	51	GLY	0	0.093	-0.068	21.337	0.017	0.017	0.000	0.000	0.000	0.000
92	A	52	ARG	0	0.004	-0.018	23.837	0.011	0.011	0.000	0.000	0.000	0.000
93	A	52	ARG	1	0.864	1.023	27.898	0.097	0.097	0.000	0.000	0.000	0.000
94	A	53	LEU	0	0.113	-0.108	24.107	0.017	0.017	0.000	0.000	0.000	0.000
95	A	53	LEU	0	-0.085	0.136	22.036	0.004	0.004	0.000	0.000	0.000	0.000
96	A	54	TYR	0	0.079	-0.126	21.419	0.037	0.037	0.000	0.000	0.000	0.000
97	A	54	TYR	0	-0.044	0.103	16.142	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	55	LYS	0	0.182	-0.048	22.545	0.017	0.017	0.000	0.000	0.000	0.000
99	A	55	LYS	1	0.811	1.032	24.985	0.195	0.195	0.000	0.000	0.000	0.000
100	A	56	GLU	0	-0.042	-0.143	25.667	0.007	0.007	0.000	0.000	0.000	0.000
101	A	56	GLU	-1	-0.952	-0.853	27.127	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	57	LEU	0	0.074	-0.083	23.678	0.012	0.012	0.000	0.000	0.000	0.000
103	A	57	LEU	0	-0.032	0.110	21.628	0.005	0.005	0.000	0.000	0.000	0.000
104	A	58	MET	0	0.051	-0.113	24.544	0.029	0.029	0.000	0.000	0.000	0.000
105	A	58	MET	0	-0.110	0.108	22.734	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	59	LYS	0	0.095	-0.081	25.165	0.003	0.003	0.000	0.000	0.000	0.000
107	A	59	LYS	1	0.785	1.017	29.216	0.058	0.058	0.000	0.000	0.000	0.000
108	A	60	PHE	0	-0.024	-0.163	27.466	0.000	0.000	0.000	0.000	0.000	0.000
109	A	60	PHE	0	-0.009	0.132	26.185	0.001	0.001	0.000	0.000	0.000	0.000
110	A	61	ASP	0	0.130	-0.088	27.258	0.022	0.022	0.000	0.000	0.000	0.000
111	A	61	ASP	-1	-0.912	-0.793	25.027	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	62	ASP	0	0.131	-0.123	27.848	0.011	0.011	0.000	0.000	0.000	0.000
113	A	62	ASP	-1	-1.027	-0.860	31.487	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	63	VAL	0	-0.067	-0.137	31.009	0.001	0.001	0.000	0.000	0.000	0.000
115	A	63	VAL	0	-0.064	0.097	30.971	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	64	ALA	0	0.144	-0.064	29.523	0.005	0.005	0.000	0.000	0.000	0.000
117	A	64	ALA	0	-0.070	0.114	28.915	0.002	0.002	0.000	0.000	0.000	0.000
118	A	65	ILE	0	0.029	-0.128	30.978	0.011	0.011	0.000	0.000	0.000	0.000
119	A	65	ILE	0	-0.103	0.088	30.494	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	66	ARG	0	-0.047	-0.128	32.960	0.001	0.001	0.000	0.000	0.000	0.000
121	A	66	ARG	1	0.894	1.060	34.257	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	67	TYR	0	0.121	-0.050	34.554	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	67	TYR	0	-0.079	0.088	33.632	0.001	0.001	0.000	0.000	0.000	0.000
124	A	68	TYR	0	0.003	-0.134	33.343	0.002	0.002	0.000	0.000	0.000	0.000
125	A	68	TYR	0	-0.076	0.094	30.612	0.003	0.003	0.000	0.000	0.000	0.000
126	A	69	GLY	0	0.029	-0.066	34.796	0.001	0.001	0.000	0.000	0.000	0.000
127	A	70	ILE	0	0.092	-0.018	32.664	0.010	0.010	0.000	0.000	0.000	0.000
128	A	70	ILE	0	-0.062	0.113	30.369	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	71	ASP	0	0.066	-0.122	32.380	0.005	0.005	0.000	0.000	0.000	0.000
130	A	71	ASP	-1	-0.986	-0.842	36.110	0.036	0.036	0.000	0.000	0.000	0.000
131	A	72	LYS	0	0.180	-0.070	33.258	0.007	0.007	0.000	0.000	0.000	0.000
132	A	72	LYS	1	0.814	1.069	33.021	-0.107	-0.107	0.000	0.000	0.000	0.000
133	A	73	ILE	0	0.070	-0.101	29.957	0.017	0.017	0.000	0.000	0.000	0.000
134	A	73	ILE	0	-0.111	0.094	27.967	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	74	ASN	0	0.126	-0.054	28.616	0.015	0.015	0.000	0.000	0.000	0.000
136	A	74	ASN	0	-0.136	0.052	29.243	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	75	GLU	0	0.114	-0.098	28.778	0.010	0.010	0.000	0.000	0.000	0.000
138	A	75	GLU	-1	-0.971	-0.826	32.225	0.105	0.105	0.000	0.000	0.000	0.000
139	A	76	ILE	0	0.042	-0.085	28.799	0.013	0.013	0.000	0.000	0.000	0.000
140	A	76	ILE	0	-0.095	0.054	26.809	0.001	0.001	0.000	0.000	0.000	0.000
141	A	77	VAL	0	0.060	-0.099	24.900	0.029	0.029	0.000	0.000	0.000	0.000
142	A	77	VAL	0	-0.071	0.096	23.293	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	78	GLU	0	0.103	-0.073	24.497	0.028	0.028	0.000	0.000	0.000	0.000
144	A	78	GLU	-1	-1.014	-0.868	26.631	0.108	0.108	0.000	0.000	0.000	0.000
145	A	79	ALA	0	0.101	-0.064	26.118	0.018	0.018	0.000	0.000	0.000	0.000
146	A	79	ALA	0	-0.066	0.093	28.200	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	80	MET	0	0.062	-0.077	23.904	0.017	0.017	0.000	0.000	0.000	0.000
148	A	80	MET	0	-0.120	0.093	20.825	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	81	SER	0	0.038	-0.094	21.390	0.057	0.057	0.000	0.000	0.000	0.000
150	A	81	SER	0	-0.116	0.004	21.382	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	82	GLU	0	-0.051	-0.122	22.352	0.030	0.030	0.000	0.000	0.000	0.000
152	A	82	GLU	-1	-1.012	-0.883	26.134	0.194	0.194	0.000	0.000	0.000	0.000
153	A	83	GLY	0	0.004	-0.109	23.603	0.014	0.014	0.000	0.000	0.000	0.000
154	A	84	ASP	0	0.108	-0.038	24.523	0.033	0.033	0.000	0.000	0.000	0.000
155	A	84	ASP	-1	-0.942	-0.825	28.521	0.206	0.206	0.000	0.000	0.000	0.000
156	A	85	HIS	0	-0.012	-0.092	26.385	0.002	0.002	0.000	0.000	0.000	0.000
157	A	85	HIS	1	0.746	1.002	22.883	-0.368	-0.368	0.000	0.000	0.000	0.000
158	A	86	TYR	0	0.201	-0.051	27.164	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	86	TYR	0	-0.161	0.041	29.062	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	87	ILE	0	0.038	-0.119	28.368	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	87	ILE	0	-0.058	0.110	27.655	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	88	ASN	0	0.168	-0.052	28.186	0.025	0.025	0.000	0.000	0.000	0.000
163	A	88	ASN	0	-0.121	0.074	30.955	0.004	0.004	0.000	0.000	0.000	0.000
164	A	89	PHE	0	0.114	-0.124	26.989	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	89	PHE	0	-0.027	0.133	22.572	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	90	THR	0	0.042	-0.066	28.405	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	90	THR	0	-0.064	0.039	29.611	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	91	LYS	0	-0.015	-0.075	31.030	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	91	LYS	1	0.827	1.031	33.505	-0.172	-0.172	0.000	0.000	0.000	0.000
170	A	92	VAL	0	0.068	-0.105	31.050	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	92	VAL	0	-0.056	0.121	29.738	0.000	0.000	0.000	0.000	0.000	0.000
172	A	93	HIS	0	0.034	-0.068	32.314	0.008	0.008	0.000	0.000	0.000	0.000
173	A	93	HIS	0	-0.130	0.065	33.538	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	94	ASP	0	0.167	-0.078	34.371	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	94	ASP	-1	-0.904	-0.830	36.614	0.087	0.087	0.000	0.000	0.000	0.000
176	A	95	GLN	0	0.189	-0.059	33.542	0.008	0.008	0.000	0.000	0.000	0.000
177	A	95	GLN	0	-0.104	0.070	33.525	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	96	GLU	0	0.039	-0.145	32.931	0.001	0.001	0.000	0.000	0.000	0.000
179	A	96	GLU	-1	-0.993	-0.836	35.331	0.048	0.048	0.000	0.000	0.000	0.000
180	A	97	SER	0	0.062	-0.079	33.004	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	97	SER	0	-0.016	0.095	33.430	0.004	0.004	0.000	0.000	0.000	0.000
182	A	98	LEU	0	0.106	-0.095	29.877	0.012	0.012	0.000	0.000	0.000	0.000
183	A	98	LEU	0	-0.107	0.125	27.616	0.000	0.000	0.000	0.000	0.000	0.000
184	A	99	PHE	0	0.018	-0.127	28.413	0.015	0.015	0.000	0.000	0.000	0.000
185	A	99	PHE	0	-0.048	0.080	29.441	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	100	ALA	0	0.117	-0.097	28.443	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	100	ALA	0	-0.052	0.129	31.421	0.000	0.000	0.000	0.000	0.000	0.000
188	A	101	THR	0	0.004	-0.100	27.811	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	101	THR	0	-0.066	0.052	26.022	0.006	0.006	0.000	0.000	0.000	0.000
190	A	102	ILE	0	0.046	-0.079	24.148	0.025	0.025	0.000	0.000	0.000	0.000
191	A	102	ILE	0	-0.040	0.103	23.010	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	103	GLY	0	0.018	-0.099	23.711	0.000	0.000	0.000	0.000	0.000	0.000
193	A	104	ILE	0	0.020	0.004	24.839	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	104	ILE	0	-0.032	0.088	25.316	0.001	0.001	0.000	0.000	0.000	0.000
195	A	105	CYS	0	0.085	-0.125	21.949	0.000	0.000	0.000	0.000	0.000	0.000
196	A	105	CYS	0	-0.119	0.092	20.870	0.017	0.017	0.000	0.000	0.000	0.000
197	A	106	ALA	0	0.114	-0.084	20.095	0.036	0.036	0.000	0.000	0.000	0.000
198	A	106	ALA	0	-0.052	0.114	21.537	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	107	LYS	0	0.084	-0.086	20.597	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	107	LYS	1	0.862	1.076	24.507	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	108	ILE	0	0.102	-0.118	21.281	-0.032	-0.032	0.000	0.000	0.000	0.000
202	A	108	ILE	0	-0.105	0.114	19.478	0.004	0.004	0.000	0.000	0.000	0.000
203	A	109	THR	0	0.022	-0.092	16.866	0.007	0.007	0.000	0.000	0.000	0.000
204	A	109	THR	0	-0.085	0.060	15.805	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	110	GLU	0	0.170	-0.075	16.680	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	110	GLU	-1	-0.983	-0.827	19.865	-0.073	-0.073	0.000	0.000	0.000	0.000
207	A	111	HIS	0	0.069	-0.074	18.751	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	111	HIS	0	-0.070	0.070	21.285	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	112	TRP	0	0.008	-0.136	16.766	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	112	TRP	0	-0.108	0.096	15.868	0.021	0.021	0.000	0.000	0.000	0.000
211	A	113	GLY	0	0.062	-0.066	14.911	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	114	TYR	0	0.078	-0.013	15.868	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	114	TYR	0	-0.120	0.082	19.761	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	115	LYS	0	-0.077	-0.146	18.557	-0.041	-0.041	0.000	0.000	0.000	0.000
215	A	115	LYS	1	0.895	1.085	18.903	-0.030	-0.030	0.000	0.000	0.000	0.000
216	A	116	LYS	0	0.054	-0.056	14.853	0.035	0.035	0.000	0.000	0.000	0.000
217	A	116	LYS	1	0.844	1.028	15.065	0.221	0.221	0.000	0.000	0.000	0.000
218	A	117	ILE	0	0.114	-0.123	14.140	0.038	0.038	0.000	0.000	0.000	0.000
219	A	117	ILE	0	-0.119	0.109	14.909	0.013	0.013	0.000	0.000	0.000	0.000
220	A	118	SER	0	0.012	-0.044	10.479	-0.099	-0.099	0.000	0.000	0.000	0.000
221	A	118	SER	0	0.032	0.064	9.110	0.065	0.065	0.000	0.000	0.000	0.000
222	A	119	GLU	0	0.127	-0.131	8.252	-0.140	-0.140	0.000	0.000	0.000	0.000
223	A	119	GLU	-1	-0.983	-0.815	5.474	3.318	3.318	0.000	0.000	0.000	0.000
224	A	120	SER	0	-0.001	-0.067	9.518	0.182	0.182	0.000	0.000	0.000	0.000
225	A	120	SER	0	-0.050	0.040	13.008	-0.052	-0.052	0.000	0.000	0.000	0.000
226	A	121	ARG	0	-0.027	-0.117	12.740	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	121	ARG	1	0.888	1.073	14.808	-0.493	-0.493	0.000	0.000	0.000	0.000
228	A	122	PHE	0	0.118	-0.090	11.525	-0.237	-0.237	0.000	0.000	0.000	0.000
229	A	122	PHE	0	-0.001	0.135	6.891	-0.068	-0.068	0.000	0.000	0.000	0.000
230	A	123	GLN	0	-0.009	-0.107	12.832	-0.052	-0.052	0.000	0.000	0.000	0.000
231	A	123	GLN	0	-0.064	0.108	13.180	0.009	0.009	0.000	0.000	0.000	0.000
232	A	124	SER	0	0.035	-0.113	15.601	-0.034	-0.034	0.000	0.000	0.000	0.000
233	A	124	SER	0	-0.052	0.073	16.779	-0.047	-0.047	0.000	0.000	0.000	0.000
234	A	125	LEU	0	0.047	-0.139	18.304	-0.048	-0.048	0.000	0.000	0.000	0.000
235	A	125	LEU	0	-0.024	0.127	18.272	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	126	GLY	0	-0.014	-0.089	20.401	-0.059	-0.059	0.000	0.000	0.000	0.000
237	A	127	ASN	0	0.085	0.003	20.710	0.047	0.047	0.000	0.000	0.000	0.000
238	A	127	ASN	0	-0.153	0.062	22.370	0.053	0.053	0.000	0.000	0.000	0.000
239	A	128	ILE	0	0.166	-0.094	20.570	-0.049	-0.049	0.000	0.000	0.000	0.000
240	A	128	ILE	0	-0.014	0.164	19.020	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	129	THR	0	0.017	-0.107	21.793	-0.043	-0.043	0.000	0.000	0.000	0.000
242	A	129	THR	0	-0.004	0.079	21.907	0.019	0.019	0.000	0.000	0.000	0.000
243	A	130	ASP	0	0.069	-0.088	24.086	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	130	ASP	-1	-1.000	-0.878	26.030	0.318	0.318	0.000	0.000	0.000	0.000
245	A	131	LEU	0	0.128	-0.072	25.347	-0.026	-0.026	0.000	0.000	0.000	0.000
246	A	131	LEU	0	-0.112	0.093	24.068	0.001	0.001	0.000	0.000	0.000	0.000
247	A	132	MET	0	-0.010	-0.108	25.023	-0.034	-0.034	0.000	0.000	0.000	0.000
248	A	132	MET	0	-0.121	0.099	23.477	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	133	THR	0	0.146	-0.051	26.332	0.015	0.015	0.000	0.000	0.000	0.000
250	A	133	THR	0	-0.003	0.057	30.118	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	134	ASP	0	0.096	-0.081	29.443	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	134	ASP	-1	-0.950	-0.826	30.000	0.162	0.162	0.000	0.000	0.000	0.000
253	A	135	ASP	0	0.045	-0.138	30.979	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	135	ASP	-1	-0.955	-0.832	34.034	0.098	0.098	0.000	0.000	0.000	0.000
255	A	136	ASN	0	0.127	-0.088	29.942	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	136	ASN	0	-0.119	0.060	29.184	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	137	ILE	0	0.097	-0.115	27.839	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	137	ILE	0	-0.109	0.111	26.052	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	138	ASN	0	0.116	-0.085	28.679	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	138	ASN	0	-0.112	0.095	32.199	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	139	ILE	0	0.098	-0.116	31.976	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	139	ILE	0	-0.078	0.127	32.132	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	140	LEU	0	0.070	-0.127	28.274	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	140	LEU	0	-0.086	0.130	25.094	0.002	0.002	0.000	0.000	0.000	0.000
265	A	141	ILE	0	0.050	-0.141	28.926	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	141	ILE	0	-0.049	0.142	27.667	0.002	0.002	0.000	0.000	0.000	0.000
267	A	142	LEU	0	0.114	-0.085	29.676	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	142	LEU	0	-0.083	0.103	33.789	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	143	PHE	0	0.013	-0.119	32.524	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	143	PHE	0	-0.062	0.097	30.534	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	144	LEU	0	0.048	-0.136	28.856	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	144	LEU	0	-0.027	0.137	26.150	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	145	GLU	0	0.097	-0.114	30.306	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	145	GLU	-1	-0.946	-0.813	30.734	0.020	0.020	0.000	0.000	0.000	0.000
275	A	146	LYS	0	0.062	-0.088	32.317	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	146	LYS	1	0.755	1.026	35.439	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	147	LYS	0	-0.004	-0.152	32.765	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	147	LYS	1	0.885	1.088	31.856	0.011	0.011	0.000	0.000	0.000	0.000
279	A	148	LEU	0	-0.014	-0.142	30.521	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	148	LEU	0	-0.051	0.151	27.655	0.000	0.000	0.000	0.000	0.000	0.000
281	A	149	ASN	0	-0.083	-0.139	31.973	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	149	ASN	0	0.033	0.031	34.549	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)