FMO DATABASE

FMODB ID: NN89Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2055274.839169
FMO2-HF: Nuclear repulsion	1975883.652225
FMO2-HF: Total energy	-79391.186944
FMO2-MP2: Total energy	-79620.994601

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.
-8.688	-3.059	0.596	-2.752	-3.472	-0.006

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 : -0.005 / q_NPA : -0.006

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	0.028	0.014	2.871	-0.312	2.835	0.030	-1.570	-1.606	0.004
4	X	19	PHE	0	0.008	0.017	2.643	-1.253	0.314	0.533	-0.855	-1.245	-0.013
5	X	20	GLN	0	0.033	0.015	3.285	-1.878	-0.940	0.034	-0.323	-0.649	0.003
6	X	21	MET	0	-0.009	0.001	5.051	-1.742	-1.765	-0.001	-0.004	0.028	0.000
7	X	22	LYS	1	0.859	0.931	7.614	-2.391	-2.391	0.000	0.000	0.000	0.000
8	X	23	GLY	0	0.016	0.010	9.889	-0.293	-0.293	0.000	0.000	0.000	0.000
9	X	24	LYS	1	0.943	0.986	13.455	-0.758	-0.758	0.000	0.000	0.000	0.000
10	X	25	VAL	0	0.054	0.026	14.595	0.033	0.033	0.000	0.000	0.000	0.000
11	X	26	GLN	0	-0.023	-0.016	16.673	-0.033	-0.033	0.000	0.000	0.000	0.000
12	X	27	LYS	1	0.940	0.963	18.734	-0.422	-0.422	0.000	0.000	0.000	0.000
13	X	28	ILE	0	0.011	0.025	17.627	0.081	0.081	0.000	0.000	0.000	0.000
14	X	29	LEU	0	-0.106	-0.052	17.277	-0.044	-0.044	0.000	0.000	0.000	0.000
15	X	30	ILE	0	0.041	0.025	17.656	-0.042	-0.042	0.000	0.000	0.000	0.000
16	X	31	TRP	0	-0.059	-0.024	17.231	0.069	0.069	0.000	0.000	0.000	0.000
17	X	32	LYS	1	0.922	0.975	12.270	0.340	0.340	0.000	0.000	0.000	0.000
18	X	33	TRP	0	0.024	0.003	16.710	-0.004	-0.004	0.000	0.000	0.000	0.000
19	X	34	GLY	0	-0.037	-0.021	14.126	-0.016	-0.016	0.000	0.000	0.000	0.000
20	X	35	GLN	0	-0.008	-0.011	12.985	0.109	0.109	0.000	0.000	0.000	0.000
21	X	36	PRO	0	0.012	0.018	12.078	-0.091	-0.091	0.000	0.000	0.000	0.000
22	X	37	PRO	0	-0.006	-0.009	8.498	-0.279	-0.279	0.000	0.000	0.000	0.000
23	X	38	SER	0	0.038	0.022	9.061	0.370	0.370	0.000	0.000	0.000	0.000
24	X	39	PRO	0	0.005	-0.002	8.679	-0.627	-0.627	0.000	0.000	0.000	0.000
25	X	40	THR	0	-0.016	-0.023	9.935	-0.131	-0.131	0.000	0.000	0.000	0.000
26	X	41	PRO	0	-0.019	0.000	5.848	0.191	0.191	0.000	0.000	0.000	0.000
27	X	42	VAL	0	-0.028	-0.010	7.025	-0.345	-0.345	0.000	0.000	0.000	0.000
28	X	43	PRO	0	-0.020	-0.013	7.280	0.320	0.320	0.000	0.000	0.000	0.000
29	X	44	ARG	1	0.837	0.919	10.422	0.946	0.946	0.000	0.000	0.000	0.000
30	X	45	PRO	0	0.005	0.018	14.204	-0.021	-0.021	0.000	0.000	0.000	0.000
31	X	46	PRO	0	-0.033	-0.031	16.343	-0.001	-0.001	0.000	0.000	0.000	0.000
32	X	47	ASP	-1	-0.910	-0.957	18.928	-0.452	-0.452	0.000	0.000	0.000	0.000
33	X	48	ALA	0	0.001	0.011	19.447	0.024	0.024	0.000	0.000	0.000	0.000
34	X	49	ASP	-1	-0.866	-0.933	21.267	-0.450	-0.450	0.000	0.000	0.000	0.000
35	X	50	PRO	0	-0.024	-0.021	22.354	-0.055	-0.055	0.000	0.000	0.000	0.000
36	X	51	ASN	0	0.017	0.005	17.757	0.023	0.023	0.000	0.000	0.000	0.000
37	X	52	THR	0	0.031	0.039	21.453	-0.026	-0.026	0.000	0.000	0.000	0.000
38	X	53	PRO	0	0.016	0.013	21.885	-0.013	-0.013	0.000	0.000	0.000	0.000
39	X	54	SER	0	-0.068	-0.029	18.173	-0.034	-0.034	0.000	0.000	0.000	0.000
40	X	55	PRO	0	0.050	0.016	15.849	-0.037	-0.037	0.000	0.000	0.000	0.000
41	X	56	LYS	1	0.932	0.936	16.504	0.711	0.711	0.000	0.000	0.000	0.000
42	X	57	PRO	0	-0.026	0.012	14.454	0.093	0.093	0.000	0.000	0.000	0.000
43	X	58	LEU	0	0.015	-0.001	17.759	-0.012	-0.012	0.000	0.000	0.000	0.000
44	X	59	GLU	-1	-0.888	-0.934	17.392	-0.847	-0.847	0.000	0.000	0.000	0.000
45	X	60	GLY	0	0.000	-0.003	17.654	0.078	0.078	0.000	0.000	0.000	0.000
46	X	61	ARG	1	0.931	0.957	18.412	0.266	0.266	0.000	0.000	0.000	0.000
47	X	62	PRO	0	0.011	0.011	16.615	-0.027	-0.027	0.000	0.000	0.000	0.000
48	X	63	GLU	-1	-0.925	-0.968	11.840	-0.434	-0.434	0.000	0.000	0.000	0.000
49	X	64	ARG	1	0.826	0.884	15.886	0.007	0.007	0.000	0.000	0.000	0.000
50	X	65	GLN	0	-0.015	-0.008	11.457	0.078	0.078	0.000	0.000	0.000	0.000
51	X	66	PHE	0	0.012	-0.011	13.214	-0.026	-0.026	0.000	0.000	0.000	0.000
52	X	67	PHE	0	0.029	0.025	12.216	0.164	0.164	0.000	0.000	0.000	0.000
53	X	68	VAL	0	0.003	-0.013	12.619	-0.073	-0.073	0.000	0.000	0.000	0.000
54	X	69	LYS	1	0.908	0.952	14.158	-0.592	-0.592	0.000	0.000	0.000	0.000
55	X	70	TRP	0	0.068	0.011	9.758	-0.038	-0.038	0.000	0.000	0.000	0.000
56	X	71	GLN	0	-0.029	-0.029	15.597	-0.098	-0.098	0.000	0.000	0.000	0.000
57	X	72	GLY	0	-0.016	-0.002	17.518	0.096	0.096	0.000	0.000	0.000	0.000
58	X	73	MET	0	-0.015	0.008	12.113	0.011	0.011	0.000	0.000	0.000	0.000
59	X	74	SER	0	0.000	-0.020	17.380	-0.079	-0.079	0.000	0.000	0.000	0.000
60	X	75	TYR	0	0.021	-0.026	16.744	0.110	0.110	0.000	0.000	0.000	0.000
61	X	76	TRP	0	0.069	0.041	15.532	0.033	0.033	0.000	0.000	0.000	0.000
62	X	77	HIS	0	-0.077	-0.058	12.209	0.345	0.345	0.000	0.000	0.000	0.000
63	X	78	CYS	0	-0.072	-0.004	11.676	0.296	0.296	0.000	0.000	0.000	0.000
64	X	79	SER	0	0.010	0.004	8.551	0.147	0.147	0.000	0.000	0.000	0.000
65	X	80	TRP	0	0.017	0.004	8.808	-0.155	-0.155	0.000	0.000	0.000	0.000
66	X	81	VAL	0	-0.016	-0.002	8.493	0.511	0.511	0.000	0.000	0.000	0.000
67	X	82	SER	0	0.057	0.018	10.285	-0.190	-0.190	0.000	0.000	0.000	0.000
68	X	83	GLU	-1	-0.799	-0.903	11.829	0.177	0.177	0.000	0.000	0.000	0.000
69	X	84	LEU	0	0.052	0.028	13.648	0.085	0.085	0.000	0.000	0.000	0.000
70	X	85	GLN	0	-0.020	-0.014	7.788	-0.217	-0.217	0.000	0.000	0.000	0.000
71	X	86	LEU	0	0.020	0.008	13.393	0.088	0.088	0.000	0.000	0.000	0.000
72	X	87	GLU	-1	-0.930	-0.972	16.390	0.173	0.173	0.000	0.000	0.000	0.000
73	X	88	LEU	0	-0.048	-0.027	14.458	0.001	0.001	0.000	0.000	0.000	0.000
74	X	89	HIS	0	0.001	0.008	13.787	0.019	0.019	0.000	0.000	0.000	0.000
75	X	90	CYS	0	-0.087	-0.046	17.491	0.042	0.042	0.000	0.000	0.000	0.000
76	X	91	GLN	0	0.050	0.043	19.523	-0.081	-0.081	0.000	0.000	0.000	0.000
77	X	92	VAL	0	-0.020	-0.010	22.025	-0.042	-0.042	0.000	0.000	0.000	0.000
78	X	93	MET	0	-0.033	-0.014	19.944	-0.039	-0.039	0.000	0.000	0.000	0.000
79	X	94	PHE	0	0.029	0.011	19.402	-0.019	-0.019	0.000	0.000	0.000	0.000
80	X	95	ARG	1	0.956	0.976	21.850	-0.275	-0.275	0.000	0.000	0.000	0.000
81	X	96	ASN	0	-0.030	-0.022	25.153	-0.048	-0.048	0.000	0.000	0.000	0.000
82	X	97	TYR	0	0.018	0.013	21.385	-0.015	-0.015	0.000	0.000	0.000	0.000
83	X	98	GLN	0	0.082	0.024	21.913	-0.011	-0.011	0.000	0.000	0.000	0.000
84	X	99	ARG	1	0.890	0.948	25.110	-0.176	-0.176	0.000	0.000	0.000	0.000
85	X	100	LYS	1	0.882	0.944	27.562	-0.208	-0.208	0.000	0.000	0.000	0.000
86	X	101	ASN	0	-0.069	-0.029	25.124	-0.006	-0.006	0.000	0.000	0.000	0.000
87	X	102	ASP	-1	-0.772	-0.872	27.073	-0.019	-0.019	0.000	0.000	0.000	0.000
88	X	103	MET	0	-0.040	-0.025	22.314	0.028	0.028	0.000	0.000	0.000	0.000
89	X	104	ASP	-1	-0.870	-0.921	23.298	-0.089	-0.089	0.000	0.000	0.000	0.000
90	X	105	GLU	-1	-0.897	-0.940	24.841	-0.153	-0.153	0.000	0.000	0.000	0.000
91	X	106	PRO	0	-0.075	-0.024	21.214	0.026	0.026	0.000	0.000	0.000	0.000
92	X	107	PRO	0	-0.026	-0.025	22.085	-0.001	-0.001	0.000	0.000	0.000	0.000
93	X	108	SER	0	-0.002	0.000	23.251	-0.010	-0.010	0.000	0.000	0.000	0.000
94	X	109	GLY	0	0.019	0.010	23.952	-0.012	-0.012	0.000	0.000	0.000	0.000
95	X	110	ASP	-1	-0.871	-0.924	24.025	0.086	0.086	0.000	0.000	0.000	0.000
96	X	111	PHE	0	-0.022	-0.019	26.897	-0.022	-0.022	0.000	0.000	0.000	0.000
97	X	112	GLY	0	0.033	0.004	30.187	0.014	0.014	0.000	0.000	0.000	0.000
98	X	113	GLY	0	-0.041	-0.024	33.666	-0.012	-0.012	0.000	0.000	0.000	0.000
99	X	114	ASP	-1	-0.867	-0.925	35.273	0.045	0.045	0.000	0.000	0.000	0.000
100	X	115	GLU	-1	-0.821	-0.894	29.056	0.075	0.075	0.000	0.000	0.000	0.000
101	X	116	GLU	-1	-0.768	-0.854	31.049	-0.049	-0.049	0.000	0.000	0.000	0.000
102	X	117	LYS	1	0.912	0.933	31.291	0.038	0.038	0.000	0.000	0.000	0.000
103	X	118	SER	0	-0.019	-0.004	32.608	-0.010	-0.010	0.000	0.000	0.000	0.000
104	X	119	ARG	1	0.815	0.893	25.186	-0.059	-0.059	0.000	0.000	0.000	0.000
105	X	120	LYS	1	0.811	0.887	28.236	0.033	0.033	0.000	0.000	0.000	0.000
106	X	121	ARG	1	0.890	0.944	29.837	-0.013	-0.013	0.000	0.000	0.000	0.000
107	X	122	LYS	1	0.836	0.916	27.353	-0.021	-0.021	0.000	0.000	0.000	0.000
108	X	123	ASN	0	0.036	0.014	23.915	0.012	0.012	0.000	0.000	0.000	0.000
109	X	124	LYS	1	0.926	0.964	26.033	0.064	0.064	0.000	0.000	0.000	0.000
110	X	125	ASP	-1	-0.809	-0.877	25.491	-0.009	-0.009	0.000	0.000	0.000	0.000
111	X	126	PRO	0	0.042	0.015	22.722	0.003	0.003	0.000	0.000	0.000	0.000
112	X	127	LYS	1	0.844	0.897	17.555	-0.124	-0.124	0.000	0.000	0.000	0.000
113	X	128	PHE	0	-0.004	-0.015	20.980	0.031	0.031	0.000	0.000	0.000	0.000
114	X	129	ALA	0	0.013	0.001	21.757	0.009	0.009	0.000	0.000	0.000	0.000
115	X	130	GLU	-1	-0.883	-0.925	16.101	-0.005	-0.005	0.000	0.000	0.000	0.000
116	X	131	MET	0	-0.016	-0.005	16.876	0.018	0.018	0.000	0.000	0.000	0.000
117	X	132	GLU	-1	-0.865	-0.953	18.672	0.039	0.039	0.000	0.000	0.000	0.000
118	X	133	GLU	-1	-0.892	-0.938	14.104	-0.343	-0.343	0.000	0.000	0.000	0.000
119	X	134	ARG	1	0.995	1.008	12.348	-0.476	-0.476	0.000	0.000	0.000	0.000
120	X	135	PHE	0	-0.046	-0.047	14.438	0.115	0.115	0.000	0.000	0.000	0.000
121	X	136	TYR	0	0.000	0.010	17.283	0.024	0.024	0.000	0.000	0.000	0.000
122	X	137	ARG	1	0.829	0.912	16.120	0.241	0.241	0.000	0.000	0.000	0.000
123	X	138	TYR	0	-0.080	-0.031	14.740	-0.049	-0.049	0.000	0.000	0.000	0.000
124	X	139	GLY	0	0.010	0.015	19.615	0.053	0.053	0.000	0.000	0.000	0.000
125	X	140	ILE	0	-0.098	-0.059	17.879	0.052	0.052	0.000	0.000	0.000	0.000
126	X	141	LYS	1	0.926	0.962	22.205	-0.193	-0.193	0.000	0.000	0.000	0.000
127	X	142	PRO	0	0.043	0.015	23.561	0.034	0.034	0.000	0.000	0.000	0.000
128	X	143	GLU	-1	-0.856	-0.941	24.498	0.186	0.186	0.000	0.000	0.000	0.000
129	X	144	TRP	0	-0.075	-0.034	23.288	0.018	0.018	0.000	0.000	0.000	0.000
130	X	145	MET	0	-0.015	0.007	18.910	0.077	0.077	0.000	0.000	0.000	0.000
131	X	146	MET	0	0.006	0.005	22.223	-0.008	-0.008	0.000	0.000	0.000	0.000
132	X	147	ILE	0	0.039	0.034	23.889	0.008	0.008	0.000	0.000	0.000	0.000
133	X	148	HIS	0	-0.017	-0.002	26.746	-0.023	-0.023	0.000	0.000	0.000	0.000
134	X	149	ARG	1	0.937	0.955	29.383	-0.234	-0.234	0.000	0.000	0.000	0.000
135	X	150	ILE	0	0.020	0.036	26.655	0.022	0.022	0.000	0.000	0.000	0.000
136	X	151	LEU	0	-0.073	-0.040	28.970	-0.028	-0.028	0.000	0.000	0.000	0.000
137	X	152	ASN	0	0.037	0.006	29.214	-0.025	-0.025	0.000	0.000	0.000	0.000
138	X	153	HIS	0	0.043	0.051	27.013	0.016	0.016	0.000	0.000	0.000	0.000
139	X	154	SER	0	-0.029	-0.010	25.137	-0.019	-0.019	0.000	0.000	0.000	0.000
140	X	155	VAL	0	0.013	0.002	25.347	0.009	0.009	0.000	0.000	0.000	0.000
141	X	156	ASP	-1	-0.783	-0.869	20.319	0.662	0.662	0.000	0.000	0.000	0.000
142	X	157	LYS	1	0.965	0.970	23.400	-0.500	-0.500	0.000	0.000	0.000	0.000
143	X	158	LYS	1	0.778	0.876	17.529	-0.740	-0.740	0.000	0.000	0.000	0.000
144	X	159	GLY	0	0.009	0.015	23.205	-0.027	-0.027	0.000	0.000	0.000	0.000
145	X	160	HIS	0	0.016	0.011	18.389	-0.008	-0.008	0.000	0.000	0.000	0.000
146	X	161	VAL	0	-0.040	-0.014	22.281	0.012	0.012	0.000	0.000	0.000	0.000
147	X	162	HIS	0	-0.030	-0.016	18.222	0.058	0.058	0.000	0.000	0.000	0.000
148	X	163	TYR	0	0.060	0.008	22.565	-0.060	-0.060	0.000	0.000	0.000	0.000
149	X	164	LEU	0	-0.032	-0.002	23.441	0.040	0.040	0.000	0.000	0.000	0.000
150	X	165	ILE	0	0.039	0.014	22.012	-0.055	-0.055	0.000	0.000	0.000	0.000
151	X	166	LYS	1	0.819	0.905	25.286	-0.241	-0.241	0.000	0.000	0.000	0.000
152	X	167	TRP	0	0.049	0.010	20.661	-0.032	-0.032	0.000	0.000	0.000	0.000
153	X	168	ARG	1	0.860	0.937	26.319	-0.217	-0.217	0.000	0.000	0.000	0.000
154	X	169	ASP	-1	-0.843	-0.929	27.745	0.194	0.194	0.000	0.000	0.000	0.000
155	X	170	LEU	0	-0.003	0.020	24.070	0.005	0.005	0.000	0.000	0.000	0.000
156	X	171	PRO	0	0.003	-0.006	28.775	-0.014	-0.014	0.000	0.000	0.000	0.000
157	X	172	TYR	0	0.028	-0.001	29.335	0.018	0.018	0.000	0.000	0.000	0.000
158	X	173	ASP	-1	-0.885	-0.937	29.440	0.325	0.325	0.000	0.000	0.000	0.000
159	X	174	GLN	0	-0.074	-0.047	25.643	0.036	0.036	0.000	0.000	0.000	0.000
160	X	175	ALA	0	-0.004	0.005	24.984	0.014	0.014	0.000	0.000	0.000	0.000
161	X	176	SER	0	-0.002	0.002	20.639	0.015	0.015	0.000	0.000	0.000	0.000
162	X	177	TRP	0	-0.061	-0.024	20.706	-0.041	-0.041	0.000	0.000	0.000	0.000
163	X	178	GLU	-1	-0.762	-0.833	16.922	0.976	0.976	0.000	0.000	0.000	0.000
164	X	179	SER	0	-0.002	-0.028	16.866	-0.043	-0.043	0.000	0.000	0.000	0.000
165	X	180	GLU	-1	-0.830	-0.916	18.835	0.363	0.363	0.000	0.000	0.000	0.000
166	X	181	ASP	-1	-0.858	-0.898	16.077	0.548	0.548	0.000	0.000	0.000	0.000
167	X	182	VAL	0	-0.061	-0.012	15.230	-0.013	-0.013	0.000	0.000	0.000	0.000
168	X	183	GLU	-1	-0.860	-0.908	16.169	0.160	0.160	0.000	0.000	0.000	0.000
169	X	184	ILE	0	0.012	0.002	18.207	0.020	0.020	0.000	0.000	0.000	0.000
170	X	185	GLN	0	-0.040	-0.040	20.892	-0.037	-0.037	0.000	0.000	0.000	0.000
171	X	186	ASP	-1	-0.863	-0.931	24.352	0.167	0.167	0.000	0.000	0.000	0.000
172	X	187	TYR	0	-0.019	-0.027	20.374	-0.021	-0.021	0.000	0.000	0.000	0.000
173	X	188	ASP	-1	-0.789	-0.896	24.018	0.276	0.276	0.000	0.000	0.000	0.000
174	X	189	LEU	0	0.038	0.036	26.755	-0.008	-0.008	0.000	0.000	0.000	0.000
175	X	190	PHE	0	-0.012	-0.028	27.582	-0.006	-0.006	0.000	0.000	0.000	0.000
176	X	191	LYS	1	0.793	0.890	22.158	-0.334	-0.334	0.000	0.000	0.000	0.000
177	X	192	GLN	0	0.001	-0.005	28.797	-0.005	-0.005	0.000	0.000	0.000	0.000
178	X	193	SER	0	-0.036	-0.011	32.063	-0.006	-0.006	0.000	0.000	0.000	0.000
179	X	194	TYR	0	-0.019	-0.016	30.497	-0.005	-0.005	0.000	0.000	0.000	0.000
180	X	195	TRP	0	0.004	-0.024	28.971	-0.006	-0.006	0.000	0.000	0.000	0.000
181	X	196	ASN	0	-0.024	-0.012	33.956	0.000	0.000	0.000	0.000	0.000	0.000
182	X	197	HIS	0	-0.079	-0.051	36.748	-0.021	-0.021	0.000	0.000	0.000	0.000
183	X	198	ARG	1	0.856	0.939	32.879	-0.245	-0.245	0.000	0.000	0.000	0.000
184	X	199	GLU	-1	-0.896	-0.948	37.725	0.165	0.165	0.000	0.000	0.000	0.000
185	X	200	LEU	0	-0.071	-0.018	40.801	-0.006	-0.006	0.000	0.000	0.000	0.000

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