FMO DATABASE

FMODB ID: 8975Y

Calculation Name: 4O9I-X-Xray372

Preferred Name: Chromodomain-helicase-DNA-binding protein 4

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4O9I

Chain ID: X

ChEMBL ID: CHEMBL4105742

UniProt ID: Q14839

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptHSide
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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2050692.580851
FMO2-HF: Nuclear repulsion	1971302.242079
FMO2-HF: Total energy	-79390.338771
FMO2-MP2: Total energy	-79620.075856

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(X:16:ASN)

Summations of interaction energy for fragment #1(X:16:ASN)

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.
-6.932	-1.025	0.166	-2.719	-3.354	0.002

Interaction energy analysis for fragmet #1(X:16:ASN)

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 : -0.009

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	X	18	TYR	0	0.039	0.014	2.883	-1.479	2.653	0.037	-1.981	-2.189	0.007
4	X	19	PHE	0	0.014	0.029	3.040	1.101	2.368	0.122	-0.592	-0.796	-0.006
5	X	20	GLN	0	0.037	0.024	3.538	-0.796	-0.274	0.008	-0.146	-0.384	0.001
6	X	21	MET	0	-0.001	0.001	5.405	-1.313	-1.327	-0.001	0.000	0.015	0.000
7	X	22	LYS	1	0.849	0.927	7.463	-3.004	-3.004	0.000	0.000	0.000	0.000
8	X	23	GLY	0	0.053	0.022	10.088	-0.269	-0.269	0.000	0.000	0.000	0.000
9	X	24	LYS	1	0.925	0.980	13.645	-0.737	-0.737	0.000	0.000	0.000	0.000
10	X	25	VAL	0	0.037	0.032	14.508	0.016	0.016	0.000	0.000	0.000	0.000
11	X	26	GLN	0	-0.006	-0.017	16.741	-0.050	-0.050	0.000	0.000	0.000	0.000
12	X	27	LYS	1	0.949	0.968	18.674	-0.515	-0.515	0.000	0.000	0.000	0.000
13	X	28	ILE	0	-0.004	0.013	17.818	0.096	0.096	0.000	0.000	0.000	0.000
14	X	29	LEU	0	-0.076	-0.044	17.453	-0.059	-0.059	0.000	0.000	0.000	0.000
15	X	30	ILE	0	0.049	0.030	17.440	-0.047	-0.047	0.000	0.000	0.000	0.000
16	X	31	TRP	0	-0.051	-0.020	16.987	0.090	0.090	0.000	0.000	0.000	0.000
17	X	32	LYS	1	0.943	0.984	12.083	0.004	0.004	0.000	0.000	0.000	0.000
18	X	33	TRP	0	0.030	0.014	16.353	0.010	0.010	0.000	0.000	0.000	0.000
19	X	34	GLY	0	-0.023	-0.012	13.901	-0.017	-0.017	0.000	0.000	0.000	0.000
20	X	35	GLN	0	-0.015	-0.010	13.004	0.084	0.084	0.000	0.000	0.000	0.000
21	X	36	PRO	0	0.005	0.019	12.006	-0.051	-0.051	0.000	0.000	0.000	0.000
22	X	37	PRO	0	0.005	0.002	8.509	-0.264	-0.264	0.000	0.000	0.000	0.000
23	X	38	SER	0	0.042	0.016	9.239	0.285	0.285	0.000	0.000	0.000	0.000
24	X	39	PRO	0	-0.006	-0.014	8.695	-0.599	-0.599	0.000	0.000	0.000	0.000
25	X	40	THR	0	-0.006	-0.016	9.517	-0.183	-0.183	0.000	0.000	0.000	0.000
26	X	41	PRO	0	-0.043	-0.018	5.528	0.168	0.168	0.000	0.000	0.000	0.000
27	X	42	VAL	0	-0.015	0.012	6.475	-0.622	-0.622	0.000	0.000	0.000	0.000
28	X	43	PRO	0	-0.026	-0.016	7.081	0.375	0.375	0.000	0.000	0.000	0.000
29	X	44	ARG	1	0.894	0.951	10.265	0.964	0.964	0.000	0.000	0.000	0.000
30	X	45	PRO	0	-0.002	0.012	13.996	-0.023	-0.023	0.000	0.000	0.000	0.000
31	X	46	PRO	0	-0.018	-0.032	16.347	0.008	0.008	0.000	0.000	0.000	0.000
32	X	47	ASP	-1	-0.917	-0.953	18.815	-0.486	-0.486	0.000	0.000	0.000	0.000
33	X	48	ALA	0	-0.036	0.003	19.429	0.020	0.020	0.000	0.000	0.000	0.000
34	X	49	ASP	-1	-0.819	-0.931	21.368	-0.419	-0.419	0.000	0.000	0.000	0.000
35	X	50	PRO	0	-0.016	-0.006	22.364	-0.044	-0.044	0.000	0.000	0.000	0.000
36	X	51	ASN	0	-0.085	-0.035	18.394	0.052	0.052	0.000	0.000	0.000	0.000
37	X	52	THR	0	0.037	0.017	21.249	-0.013	-0.013	0.000	0.000	0.000	0.000
38	X	53	PRO	0	0.012	0.011	21.518	-0.006	-0.006	0.000	0.000	0.000	0.000
39	X	54	SER	0	-0.050	-0.021	18.359	-0.036	-0.036	0.000	0.000	0.000	0.000
40	X	55	PRO	0	0.024	0.004	15.926	-0.048	-0.048	0.000	0.000	0.000	0.000
41	X	56	LYS	1	0.983	0.972	16.097	0.620	0.620	0.000	0.000	0.000	0.000
42	X	57	PRO	0	-0.027	0.008	14.244	0.087	0.087	0.000	0.000	0.000	0.000
43	X	58	LEU	0	0.010	-0.001	17.573	-0.013	-0.013	0.000	0.000	0.000	0.000
44	X	59	GLU	-1	-0.901	-0.941	17.583	-0.725	-0.725	0.000	0.000	0.000	0.000
45	X	60	GLY	0	-0.005	-0.010	17.201	0.071	0.071	0.000	0.000	0.000	0.000
46	X	61	ARG	1	0.966	0.968	18.261	0.204	0.204	0.000	0.000	0.000	0.000
47	X	62	PRO	0	0.007	0.006	16.659	-0.025	-0.025	0.000	0.000	0.000	0.000
48	X	63	GLU	-1	-0.957	-0.980	12.306	-0.195	-0.195	0.000	0.000	0.000	0.000
49	X	64	ARG	1	0.826	0.907	15.653	-0.084	-0.084	0.000	0.000	0.000	0.000
50	X	65	GLN	0	-0.023	-0.009	11.032	0.120	0.120	0.000	0.000	0.000	0.000
51	X	66	PHE	0	0.021	-0.013	12.999	-0.039	-0.039	0.000	0.000	0.000	0.000
52	X	67	PHE	0	0.039	0.039	12.605	0.205	0.205	0.000	0.000	0.000	0.000
53	X	68	VAL	0	0.020	0.002	12.780	-0.123	-0.123	0.000	0.000	0.000	0.000
54	X	69	LYS	1	0.891	0.950	14.495	-0.652	-0.652	0.000	0.000	0.000	0.000
55	X	70	TRP	0	0.075	0.024	9.968	-0.061	-0.061	0.000	0.000	0.000	0.000
56	X	71	GLN	0	-0.050	-0.054	15.803	-0.099	-0.099	0.000	0.000	0.000	0.000
57	X	72	GLY	0	0.000	0.008	17.843	0.071	0.071	0.000	0.000	0.000	0.000
58	X	73	MET	0	-0.023	0.009	12.449	0.047	0.047	0.000	0.000	0.000	0.000
59	X	74	SER	0	0.003	-0.028	17.596	-0.049	-0.049	0.000	0.000	0.000	0.000
60	X	75	TYR	0	0.017	-0.039	16.513	0.134	0.134	0.000	0.000	0.000	0.000
61	X	76	TRP	0	0.086	0.049	15.346	0.042	0.042	0.000	0.000	0.000	0.000
62	X	77	HIS	0	-0.074	-0.056	12.120	0.396	0.396	0.000	0.000	0.000	0.000
63	X	78	CYS	0	-0.083	0.007	11.515	0.319	0.319	0.000	0.000	0.000	0.000
64	X	79	SER	0	0.016	-0.004	8.313	0.144	0.144	0.000	0.000	0.000	0.000
65	X	80	TRP	0	0.021	0.004	8.753	-0.289	-0.289	0.000	0.000	0.000	0.000
66	X	81	VAL	0	-0.021	-0.010	8.688	0.576	0.576	0.000	0.000	0.000	0.000
67	X	82	SER	0	0.041	0.010	10.288	-0.247	-0.247	0.000	0.000	0.000	0.000
68	X	83	GLU	-1	-0.754	-0.894	11.825	0.259	0.259	0.000	0.000	0.000	0.000
69	X	84	LEU	0	0.042	0.036	13.718	0.048	0.048	0.000	0.000	0.000	0.000
70	X	85	GLN	0	-0.022	-0.018	8.119	-0.147	-0.147	0.000	0.000	0.000	0.000
71	X	86	LEU	0	0.019	-0.002	13.702	0.044	0.044	0.000	0.000	0.000	0.000
72	X	87	GLU	-1	-0.950	-0.976	16.449	0.216	0.216	0.000	0.000	0.000	0.000
73	X	88	LEU	0	-0.067	-0.034	15.202	-0.016	-0.016	0.000	0.000	0.000	0.000
74	X	89	HIS	0	-0.003	0.005	14.310	-0.009	-0.009	0.000	0.000	0.000	0.000
75	X	90	CYS	0	-0.114	-0.056	17.892	0.032	0.032	0.000	0.000	0.000	0.000
76	X	91	GLN	0	0.112	0.070	20.055	-0.069	-0.069	0.000	0.000	0.000	0.000
77	X	92	VAL	0	0.006	0.000	22.598	-0.034	-0.034	0.000	0.000	0.000	0.000
78	X	93	MET	0	-0.040	-0.028	19.544	-0.036	-0.036	0.000	0.000	0.000	0.000
79	X	94	PHE	0	0.049	0.017	19.655	-0.012	-0.012	0.000	0.000	0.000	0.000
80	X	95	ARG	1	0.935	0.969	22.236	-0.295	-0.295	0.000	0.000	0.000	0.000
81	X	96	ASN	0	-0.058	-0.041	25.572	-0.051	-0.051	0.000	0.000	0.000	0.000
82	X	97	TYR	0	0.004	0.006	21.521	-0.020	-0.020	0.000	0.000	0.000	0.000
83	X	98	GLN	0	0.096	0.027	22.169	-0.017	-0.017	0.000	0.000	0.000	0.000
84	X	99	ARG	1	0.899	0.963	25.416	-0.211	-0.211	0.000	0.000	0.000	0.000
85	X	100	LYS	1	0.887	0.947	28.032	-0.265	-0.265	0.000	0.000	0.000	0.000
86	X	101	ASN	0	-0.076	-0.038	25.260	-0.012	-0.012	0.000	0.000	0.000	0.000
87	X	102	ASP	-1	-0.779	-0.870	27.317	0.051	0.051	0.000	0.000	0.000	0.000
88	X	103	MET	0	-0.033	-0.022	23.027	0.027	0.027	0.000	0.000	0.000	0.000
89	X	104	ASP	-1	-0.908	-0.951	23.718	-0.007	-0.007	0.000	0.000	0.000	0.000
90	X	105	GLU	-1	-0.919	-0.951	24.860	-0.056	-0.056	0.000	0.000	0.000	0.000
91	X	106	PRO	0	-0.085	-0.027	21.351	0.026	0.026	0.000	0.000	0.000	0.000
92	X	107	PRO	0	-0.028	-0.031	21.719	-0.008	-0.008	0.000	0.000	0.000	0.000
93	X	108	SER	0	0.006	0.006	23.401	-0.013	-0.013	0.000	0.000	0.000	0.000
94	X	109	GLY	0	0.000	0.004	23.823	0.006	0.006	0.000	0.000	0.000	0.000
95	X	110	ASP	-1	-0.880	-0.933	24.669	0.175	0.175	0.000	0.000	0.000	0.000
96	X	111	PHE	0	-0.011	-0.018	27.411	-0.021	-0.021	0.000	0.000	0.000	0.000
97	X	112	GLY	0	0.027	-0.005	30.684	0.011	0.011	0.000	0.000	0.000	0.000
98	X	113	GLY	0	-0.019	-0.010	34.168	-0.011	-0.011	0.000	0.000	0.000	0.000
99	X	114	ASP	-1	-0.888	-0.946	35.554	0.100	0.100	0.000	0.000	0.000	0.000
100	X	115	GLU	-1	-0.848	-0.893	29.540	0.147	0.147	0.000	0.000	0.000	0.000
101	X	116	GLU	-1	-0.739	-0.839	30.915	0.022	0.022	0.000	0.000	0.000	0.000
102	X	117	LYS	1	0.886	0.915	31.508	-0.010	-0.010	0.000	0.000	0.000	0.000
103	X	118	SER	0	-0.007	-0.015	32.741	-0.012	-0.012	0.000	0.000	0.000	0.000
104	X	119	ARG	1	0.835	0.903	25.560	-0.138	-0.138	0.000	0.000	0.000	0.000
105	X	120	LYS	1	0.782	0.887	28.136	-0.039	-0.039	0.000	0.000	0.000	0.000
106	X	121	ARG	1	0.920	0.955	29.796	-0.058	-0.058	0.000	0.000	0.000	0.000
107	X	122	LYS	1	0.835	0.927	27.298	-0.098	-0.098	0.000	0.000	0.000	0.000
108	X	123	ASN	0	0.077	0.028	24.098	0.021	0.021	0.000	0.000	0.000	0.000
109	X	124	LYS	1	0.921	0.961	25.989	0.015	0.015	0.000	0.000	0.000	0.000
110	X	125	ASP	-1	-0.821	-0.897	25.949	0.062	0.062	0.000	0.000	0.000	0.000
111	X	126	PRO	0	0.051	0.026	22.848	0.010	0.010	0.000	0.000	0.000	0.000
112	X	127	LYS	1	0.871	0.925	17.695	-0.241	-0.241	0.000	0.000	0.000	0.000
113	X	128	PHE	0	-0.027	-0.018	21.086	0.038	0.038	0.000	0.000	0.000	0.000
114	X	129	ALA	0	0.011	-0.002	21.678	0.015	0.015	0.000	0.000	0.000	0.000
115	X	130	GLU	-1	-0.902	-0.933	16.267	0.114	0.114	0.000	0.000	0.000	0.000
116	X	131	MET	0	0.001	-0.005	17.088	0.048	0.048	0.000	0.000	0.000	0.000
117	X	132	GLU	-1	-0.891	-0.953	18.732	0.167	0.167	0.000	0.000	0.000	0.000
118	X	133	GLU	-1	-0.891	-0.943	14.353	-0.083	-0.083	0.000	0.000	0.000	0.000
119	X	134	ARG	1	0.991	1.007	11.239	-0.862	-0.862	0.000	0.000	0.000	0.000
120	X	135	PHE	0	-0.036	-0.041	14.051	0.124	0.124	0.000	0.000	0.000	0.000
121	X	136	TYR	0	0.013	0.008	17.422	0.014	0.014	0.000	0.000	0.000	0.000
122	X	137	ARG	1	0.806	0.910	16.007	0.031	0.031	0.000	0.000	0.000	0.000
123	X	138	TYR	0	-0.071	-0.029	14.923	-0.050	-0.050	0.000	0.000	0.000	0.000
124	X	139	GLY	0	0.024	0.020	19.627	0.043	0.043	0.000	0.000	0.000	0.000
125	X	140	ILE	0	-0.127	-0.057	17.498	0.034	0.034	0.000	0.000	0.000	0.000
126	X	141	LYS	1	0.933	0.958	21.960	-0.261	-0.261	0.000	0.000	0.000	0.000
127	X	142	PRO	0	0.053	0.012	23.811	0.037	0.037	0.000	0.000	0.000	0.000
128	X	143	GLU	-1	-0.863	-0.941	24.605	0.244	0.244	0.000	0.000	0.000	0.000
129	X	144	TRP	0	-0.051	-0.020	22.868	0.019	0.019	0.000	0.000	0.000	0.000
130	X	145	MET	0	-0.008	0.009	18.649	0.074	0.074	0.000	0.000	0.000	0.000
131	X	146	MET	0	0.012	0.012	22.160	-0.006	-0.006	0.000	0.000	0.000	0.000
132	X	147	ILE	0	0.035	0.038	23.932	0.008	0.008	0.000	0.000	0.000	0.000
133	X	148	HIS	0	-0.036	-0.026	26.553	-0.021	-0.021	0.000	0.000	0.000	0.000
134	X	149	ARG	1	0.949	0.951	29.280	-0.247	-0.247	0.000	0.000	0.000	0.000
135	X	150	ILE	0	0.002	0.026	26.943	0.021	0.021	0.000	0.000	0.000	0.000
136	X	151	LEU	0	-0.058	-0.025	28.826	-0.026	-0.026	0.000	0.000	0.000	0.000
137	X	152	ASN	0	0.035	0.005	29.007	-0.020	-0.020	0.000	0.000	0.000	0.000
138	X	153	HIS	0	0.030	0.041	27.050	0.017	0.017	0.000	0.000	0.000	0.000
139	X	154	SER	0	-0.003	0.001	24.947	-0.023	-0.023	0.000	0.000	0.000	0.000
140	X	155	VAL	0	0.007	0.007	25.206	0.015	0.015	0.000	0.000	0.000	0.000
141	X	156	ASP	-1	-0.837	-0.881	20.481	0.589	0.589	0.000	0.000	0.000	0.000
142	X	157	LYS	1	0.967	0.956	23.401	-0.400	-0.400	0.000	0.000	0.000	0.000
143	X	158	LYS	1	0.818	0.904	17.614	-0.665	-0.665	0.000	0.000	0.000	0.000
144	X	159	GLY	0	0.054	0.030	23.581	-0.026	-0.026	0.000	0.000	0.000	0.000
145	X	160	HIS	0	0.008	0.011	18.556	-0.007	-0.007	0.000	0.000	0.000	0.000
146	X	161	VAL	0	-0.048	-0.023	22.117	0.009	0.009	0.000	0.000	0.000	0.000
147	X	162	HIS	0	-0.068	-0.041	18.305	0.075	0.075	0.000	0.000	0.000	0.000
148	X	163	TYR	0	0.070	0.014	22.652	-0.061	-0.061	0.000	0.000	0.000	0.000
149	X	164	LEU	0	-0.030	0.010	23.357	0.047	0.047	0.000	0.000	0.000	0.000
150	X	165	ILE	0	0.023	0.000	22.240	-0.053	-0.053	0.000	0.000	0.000	0.000
151	X	166	LYS	1	0.860	0.937	25.612	-0.274	-0.274	0.000	0.000	0.000	0.000
152	X	167	TRP	0	0.043	0.011	20.528	-0.029	-0.029	0.000	0.000	0.000	0.000
153	X	168	ARG	1	0.868	0.931	26.432	-0.255	-0.255	0.000	0.000	0.000	0.000
154	X	169	ASP	-1	-0.858	-0.925	27.891	0.237	0.237	0.000	0.000	0.000	0.000
155	X	170	LEU	0	-0.037	0.000	24.158	0.004	0.004	0.000	0.000	0.000	0.000
156	X	171	PRO	0	-0.008	-0.017	28.681	-0.011	-0.011	0.000	0.000	0.000	0.000
157	X	172	TYR	0	0.034	0.001	28.969	0.022	0.022	0.000	0.000	0.000	0.000
158	X	173	ASP	-1	-0.891	-0.948	29.200	0.345	0.345	0.000	0.000	0.000	0.000
159	X	174	GLN	0	-0.055	-0.024	25.364	0.043	0.043	0.000	0.000	0.000	0.000
160	X	175	ALA	0	-0.015	-0.005	24.736	0.028	0.028	0.000	0.000	0.000	0.000
161	X	176	SER	0	-0.016	-0.013	20.727	0.023	0.023	0.000	0.000	0.000	0.000
162	X	177	TRP	0	-0.046	-0.018	20.549	-0.033	-0.033	0.000	0.000	0.000	0.000
163	X	178	GLU	-1	-0.774	-0.842	17.131	0.992	0.992	0.000	0.000	0.000	0.000
164	X	179	SER	0	0.024	0.020	16.678	-0.065	-0.065	0.000	0.000	0.000	0.000
165	X	180	GLU	-1	-0.805	-0.905	18.821	0.372	0.372	0.000	0.000	0.000	0.000
166	X	181	ASP	-1	-0.908	-0.943	16.552	0.498	0.498	0.000	0.000	0.000	0.000
167	X	182	VAL	0	-0.059	-0.018	15.535	0.007	0.007	0.000	0.000	0.000	0.000
168	X	183	GLU	-1	-0.852	-0.918	16.811	0.264	0.264	0.000	0.000	0.000	0.000
169	X	184	ILE	0	-0.002	0.006	18.837	0.014	0.014	0.000	0.000	0.000	0.000
170	X	185	GLN	0	-0.021	-0.031	21.218	-0.040	-0.040	0.000	0.000	0.000	0.000
171	X	186	ASP	-1	-0.884	-0.945	24.561	0.207	0.207	0.000	0.000	0.000	0.000
172	X	187	TYR	0	-0.032	-0.027	20.558	-0.026	-0.026	0.000	0.000	0.000	0.000
173	X	188	ASP	-1	-0.803	-0.916	24.452	0.284	0.284	0.000	0.000	0.000	0.000
174	X	189	LEU	0	0.034	0.027	27.167	-0.012	-0.012	0.000	0.000	0.000	0.000
175	X	190	PHE	0	-0.025	-0.028	27.750	-0.011	-0.011	0.000	0.000	0.000	0.000
176	X	191	LYS	1	0.809	0.898	22.522	-0.352	-0.352	0.000	0.000	0.000	0.000
177	X	192	GLN	0	0.004	0.008	29.183	-0.005	-0.005	0.000	0.000	0.000	0.000
178	X	193	SER	0	-0.014	0.000	32.390	-0.010	-0.010	0.000	0.000	0.000	0.000
179	X	194	TYR	0	-0.048	-0.037	30.820	-0.007	-0.007	0.000	0.000	0.000	0.000
180	X	195	TRP	0	0.005	-0.027	28.975	-0.007	-0.007	0.000	0.000	0.000	0.000
181	X	196	ASN	0	0.029	0.019	34.100	-0.005	-0.005	0.000	0.000	0.000	0.000
182	X	197	HIS	0	-0.116	-0.056	36.847	-0.018	-0.018	0.000	0.000	0.000	0.000
183	X	198	ARG	1	0.886	0.949	33.329	-0.233	-0.233	0.000	0.000	0.000	0.000
184	X	199	GLU	-1	-0.922	-0.962	37.963	0.162	0.162	0.000	0.000	0.000	0.000
185	X	200	LEU	0	-0.066	-0.017	40.941	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:16:ASN)