FMO DATABASE

FMODB ID: YQG72

Calculation Name: 5RFL-A-Xray109

Preferred Name:

Target Type:

Ligand Name: 1-acetyl-n-(2-hydroxyphenyl)piperidine-4-carboxamide

ligand 3-letter code: T7G

PDB ID: 5RFL

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	345
LigandResidueName	T7G
LigandFragmentNumber	305
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4492347.460248
FMO2-HF: Nuclear repulsion	4367295.791677
FMO2-HF: Total energy	-125051.668571
FMO2-MP2: Total energy	-125403.618046

3D Structure

Snapshot

Ligand structure

T7G

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.
-24.369	-23.585	25.992	-4.058	-22.719	-0.010

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T7G )

Summations of interaction energy for fragment #305(A:404:T7G )

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.
-24.369	-23.585	25.992	-4.058	-22.719	0.01

Interaction energy analysis for fragmet #305(A:404:T7G )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.081 / q_NPA : -0.101

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].
1	A	1	SER	1	0.852	0.911	36.147	-0.151	-0.151	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.058	0.044	33.221	0.015	0.015	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.032	0.008	27.938	-0.004	-0.004	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.945	0.963	25.294	-0.309	-0.309	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.906	0.965	20.354	-0.171	-0.171	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.043	-0.007	22.441	0.049	0.049	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.025	18.467	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.022	19.990	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.006	20.172	0.069	0.069	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.015	-0.024	17.202	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.018	0.029	18.812	0.034	0.034	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.936	0.951	20.575	-0.233	-0.233	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.047	0.029	14.909	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.837	-0.909	15.956	0.935	0.935	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.070	-0.025	16.717	0.071	0.071	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.051	-0.028	16.457	-0.102	-0.102	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.049	0.025	10.320	-0.136	-0.136	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.019	-0.010	12.312	-0.079	-0.079	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.024	0.001	8.866	0.255	0.255	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.011	-0.002	8.420	-0.499	-0.499	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.013	0.005	7.543	0.347	0.347	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.050	-0.013	8.021	-0.120	-0.120	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.015	-0.003	8.498	-0.304	-0.304	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.019	-0.003	6.888	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.019	0.018	2.860	0.227	1.118	0.196	-0.157	-0.930	-0.001
26	A	26	THR	0	0.005	-0.002	4.269	-0.527	-0.369	-0.001	-0.014	-0.142	0.000
27	A	27	LEU	0	-0.047	-0.017	2.818	-0.495	1.540	0.279	-0.591	-1.723	-0.002
28	A	28	ASN	0	-0.037	-0.013	4.581	-2.844	-2.653	-0.001	-0.017	-0.173	0.000
29	A	29	GLY	0	0.023	0.007	7.444	-0.710	-0.710	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.005	0.001	10.623	0.261	0.261	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.019	-0.009	13.570	-0.140	-0.140	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.003	16.878	0.060	0.060	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.787	-0.881	19.965	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.930	-0.957	21.967	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.012	-0.009	17.766	-0.060	-0.060	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.009	13.089	0.092	0.092	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.003	0.007	13.876	-0.203	-0.203	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.007	-0.002	8.475	0.421	0.421	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.057	0.037	5.885	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.823	0.886	7.743	2.757	2.757	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.011	-0.016	2.558	-1.673	0.283	1.231	-0.766	-2.422	-0.004
42	A	42	VAL	0	-0.045	-0.022	4.875	-1.306	-1.306	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.055	-0.047	5.890	0.643	0.643	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.098	-0.025	5.808	1.019	1.019	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.002	0.001	5.386	-0.809	-0.809	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.032	-0.024	1.903	-1.522	-3.584	9.858	-4.301	-3.495	0.007
47	A	47	GLU	-1	-0.912	-0.951	2.803	2.540	-1.851	0.019	4.907	-0.536	-0.006
48	A	48	ASP	-1	-0.796	-0.891	5.571	-2.582	-2.582	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.003	-0.003	3.571	-0.058	0.579	0.007	-0.083	-0.559	0.000
50	A	50	LEU	0	-0.010	0.022	5.869	0.352	0.352	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.079	-0.043	7.943	0.204	0.204	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.053	9.072	0.343	0.343	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.038	0.025	11.013	0.131	0.131	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.033	-0.036	8.307	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.844	-0.915	13.895	-1.019	-1.019	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.894	-0.956	16.418	-1.013	-1.013	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.053	-0.033	10.190	0.118	0.118	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.036	-0.020	13.826	0.127	0.127	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.018	0.030	15.761	0.162	0.162	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.896	0.958	15.736	0.918	0.918	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.908	0.972	11.765	1.321	1.321	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.020	-0.022	16.461	0.042	0.042	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.050	0.019	16.923	-0.091	-0.091	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.044	0.045	17.232	0.031	0.031	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.043	-0.016	14.325	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.019	0.013	11.091	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.014	0.016	12.545	0.071	0.071	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.037	0.020	12.275	0.136	0.136	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.018	0.003	13.515	-0.108	-0.108	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.063	0.034	14.226	0.180	0.180	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.013	0.004	16.164	-0.101	-0.101	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.009	-0.008	16.690	0.162	0.162	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.043	-0.001	19.340	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.008	0.005	15.346	0.101	0.101	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.007	0.003	17.228	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.938	0.979	18.878	-0.122	-0.122	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.011	0.014	16.105	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.035	-0.029	19.503	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.018	-0.005	20.476	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.862	0.929	16.118	0.669	0.669	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.005	0.002	17.372	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.037	0.044	14.285	-0.175	-0.175	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.034	0.023	15.809	0.162	0.162	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.045	-0.027	15.633	-0.086	-0.086	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.021	-0.019	10.686	0.023	0.023	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.020	10.573	-0.458	-0.458	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.036	-0.021	10.503	0.093	0.093	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.903	0.960	13.369	0.725	0.725	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	-0.027	12.125	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.962	0.999	16.450	0.239	0.239	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.009	-0.009	18.153	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.919	-0.963	20.905	0.101	0.101	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.024	-0.008	23.163	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	-0.002	22.893	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.008	-0.021	19.384	0.046	0.046	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.010	-0.003	22.486	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.880	0.940	21.202	-0.591	-0.591	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.006	0.006	22.082	0.022	0.022	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.057	-0.005	21.390	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.909	0.935	24.358	-0.109	-0.109	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.056	-0.054	21.342	0.020	0.020	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.957	0.975	22.419	0.062	0.062	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.012	0.018	18.379	0.031	0.031	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.007	19.666	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.859	0.915	17.037	0.893	0.893	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.052	-0.021	16.802	0.052	0.052	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.043	0.011	20.349	-0.080	-0.080	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.021	0.003	20.333	0.023	0.023	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.019	0.001	20.909	0.036	0.036	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.026	-0.012	21.113	0.061	0.061	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.047	-0.054	19.233	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.003	-0.004	12.588	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.003	0.018	16.436	0.022	0.022	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.011	9.655	-0.077	-0.077	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.014	12.247	0.040	0.040	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.041	0.033	8.689	0.160	0.160	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.021	0.014	8.155	-0.621	-0.621	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.033	0.027	5.347	1.628	1.628	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.046	-0.029	6.944	-1.016	-1.016	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.064	0.025	8.596	-0.638	-0.638	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.027	10.524	-0.589	-0.589	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.018	-0.018	11.104	0.463	0.463	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.079	-0.026	11.034	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.035	0.006	12.848	-0.217	-0.217	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.013	13.296	0.103	0.103	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	0.001	9.029	-0.179	-0.179	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.017	0.020	15.343	0.035	0.035	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.014	0.009	13.275	0.052	0.052	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.018	0.002	15.950	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.004	0.037	14.110	-0.079	-0.079	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.716	0.832	16.263	0.335	0.335	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.030	0.015	18.609	-0.079	-0.079	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.013	0.034	17.508	-0.058	-0.058	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.003	-0.028	16.474	-0.135	-0.135	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.030	-0.027	13.202	-0.156	-0.156	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.015	-0.019	9.705	0.160	0.160	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.915	0.955	11.886	0.100	0.100	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.032	0.012	9.677	0.099	0.099	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.029	-0.026	9.396	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.036	-0.031	3.922	-0.002	0.107	-0.001	-0.021	-0.088	0.000
141	A	141	LEU	0	0.057	0.047	5.495	-0.604	-0.604	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.052	0.010	2.781	-4.582	0.173	0.812	-1.999	-3.568	-0.009
143	A	143	GLY	0	0.023	0.008	1.954	-5.078	-8.881	10.182	-2.542	-3.837	0.023
144	A	144	SER	0	-0.012	-0.019	2.677	-3.108	-4.231	3.143	0.851	-2.871	0.002
146	A	146	GLY	0	0.031	-0.006	3.292	3.050	2.666	0.101	1.238	-0.955	0.001
147	A	147	SER	0	-0.045	-0.038	6.096	-0.243	-0.243	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.020	-0.016	7.953	-0.820	-0.820	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.013	-0.015	10.995	0.191	0.191	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.037	13.434	-0.100	-0.100	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.011	-0.016	17.077	0.057	0.057	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.054	-0.020	20.666	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.932	-0.951	23.467	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.061	0.026	27.026	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.880	-0.939	27.497	0.122	0.122	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.067	-0.026	24.800	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.020	-0.006	19.088	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.002	0.005	21.185	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.064	0.026	15.489	0.028	0.028	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.010	0.022	15.709	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.033	0.020	7.586	-0.140	-0.140	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.047	8.341	0.230	0.230	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.025	0.020	2.888	-1.380	-0.846	0.117	-0.173	-0.478	0.000
164	A	164	HIS	0	-0.025	-0.011	4.958	-1.194	-1.097	-0.001	-0.036	-0.060	0.000
165	A	165	MET	0	0.005	0.004	3.882	-5.460	-4.987	0.008	-0.218	-0.264	-0.001
166	A	166	GLU	-1	-0.879	-0.932	5.098	1.381	1.381	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.035	-0.016	6.408	-0.320	-0.320	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.014	-0.005	9.842	0.348	0.348	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.028	-0.015	10.907	0.148	0.148	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.020	0.021	10.391	0.163	0.163	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.039	-0.003	11.143	0.203	0.203	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.049	-0.022	6.639	-0.397	-0.397	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.058	0.025	7.970	0.363	0.363	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.004	7.752	-0.916	-0.916	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.040	-0.013	9.723	0.142	0.142	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.719	-0.850	12.421	-0.756	-0.756	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.026	-0.032	13.706	-0.176	-0.176	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.968	-0.964	15.776	-0.530	-0.530	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.006	-0.004	13.746	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.036	-0.016	14.279	-0.160	-0.160	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.029	0.005	8.575	0.054	0.054	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.062	-0.039	13.610	0.299	0.299	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.042	0.008	14.705	-0.170	-0.170	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.029	-0.014	16.590	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.031	0.002	11.699	-0.059	-0.059	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.032	0.012	12.116	0.115	0.115	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.680	-0.816	7.538	-3.819	-3.819	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.893	0.921	8.862	2.035	2.035	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.005	-0.003	3.983	-0.606	0.105	0.043	-0.136	-0.618	0.000
190	A	190	THR	0	-0.009	-0.010	8.209	0.545	0.545	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.017	-0.010	11.565	-0.046	-0.046	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.019	0.009	10.384	0.328	0.328	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.001	0.006	14.215	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.029	0.019	15.263	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.005	0.006	16.931	0.070	0.070	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.010	-0.011	20.019	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.829	-0.904	18.910	-0.390	-0.390	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.071	-0.100	21.329	0.041	0.041	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.001	-0.001	23.333	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.018	-0.002	21.360	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.006	-0.026	25.894	0.033	0.033	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.006	28.292	0.022	0.022	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.006	-0.006	23.766	0.020	0.020	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.004	0.020	27.763	0.028	0.028	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.008	0.000	29.453	0.020	0.020	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.019	29.557	0.015	0.015	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.037	-0.030	28.358	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.005	30.548	0.015	0.015	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.030	33.965	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.039	0.019	31.752	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.001	0.013	33.669	0.015	0.015	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.014	0.015	35.017	0.008	0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.026	-0.009	35.738	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.102	-0.072	34.201	0.016	0.016	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.039	-0.013	37.239	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.802	-0.881	35.283	0.102	0.102	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.878	0.910	38.288	-0.066	-0.066	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.041	-0.021	36.296	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.019	0.011	36.786	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.003	40.282	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.025	0.020	42.431	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.921	0.952	45.195	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.031	0.003	44.660	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.072	0.007	44.749	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.039	-0.026	40.859	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.029	0.020	43.452	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.085	0.037	37.904	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.032	-0.023	39.523	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.792	-0.865	40.970	-0.094	-0.094	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.039	0.014	34.147	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.026	-0.003	35.704	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.039	0.002	36.467	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.005	-0.007	36.390	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.014	0.000	32.860	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.017	0.003	32.539	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.869	0.951	32.781	0.100	0.100	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.050	-0.049	31.776	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.063	-0.018	27.212	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.044	0.014	27.633	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.845	-0.854	26.341	-0.339	-0.339	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.011	-0.004	29.195	0.028	0.028	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.022	-0.005	31.916	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	-0.001	33.193	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.015	-0.022	35.645	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.840	-0.910	33.841	-0.163	-0.163	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.022	-0.011	29.533	0.021	0.021	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.029	-0.019	33.815	0.014	0.014	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.823	-0.905	37.278	-0.090	-0.090	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.057	-0.031	30.972	0.013	0.013	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.045	-0.023	32.650	0.015	0.015	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.031	35.692	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.014	-0.022	36.655	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.029	0.022	32.953	0.009	0.009	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.015	37.632	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.014	40.563	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.014	38.028	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.066	-0.058	39.092	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.017	0.022	42.151	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.035	-0.005	41.192	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.057	0.034	41.777	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.054	0.020	37.492	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.027	-0.023	39.585	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.772	-0.858	41.735	-0.034	-0.034	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.008	0.024	36.781	0.004	0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.061	-0.038	37.449	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.022	38.520	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.017	-0.024	38.850	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.014	0.000	32.633	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.885	0.924	36.242	0.068	0.068	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.879	-0.956	38.393	-0.039	-0.039	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.054	-0.017	34.872	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.062	-0.023	31.916	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.068	-0.027	35.404	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.032	-0.018	38.720	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.007	0.009	35.432	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.029	-0.014	32.204	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.046	-0.028	36.204	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.023	0.010	36.018	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.903	0.983	36.959	-0.027	-0.027	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.013	-0.001	32.680	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.030	-0.004	32.505	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.007	0.002	30.612	0.007	0.007	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.024	-0.001	29.791	0.014	0.014	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.015	-0.003	26.906	0.015	0.015	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.022	-0.007	28.734	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.055	-0.018	24.243	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.007	-0.006	28.732	0.013	0.013	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.785	-0.854	23.916	0.093	0.093	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.719	-0.816	22.667	-0.139	-0.139	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.806	-0.899	18.157	-0.097	-0.097	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.011	22.229	0.046	0.046	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.027	0.032	23.859	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.003	26.437	0.027	0.027	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.023	0.014	27.663	0.015	0.015	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.771	-0.832	23.815	0.054	0.054	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.002	0.007	27.178	0.026	0.026	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.044	0.023	30.197	0.014	0.014	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.929	0.962	25.136	-0.064	-0.064	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.013	-0.012	26.833	0.024	0.024	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.088	-0.049	30.192	0.012	0.012	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.088	-0.030	33.531	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.008	0.009	32.467	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.049	-0.030	30.521	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.940	-0.962	29.336	0.177	0.177	0.000	0.000	0.000	0.000
306	A	501	HOH	0	0.002	-0.031	22.513	0.007	0.007	0.000	0.000	0.000	0.000
307	A	516	HOH	0	-0.027	-0.022	49.474	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	521	HOH	0	-0.048	-0.035	45.933	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	525	HOH	0	-0.046	-0.031	21.001	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	532	HOH	0	-0.044	-0.031	21.501	0.013	0.013	0.000	0.000	0.000	0.000
311	A	551	HOH	0	0.002	-0.022	10.834	-0.109	-0.109	0.000	0.000	0.000	0.000
312	A	554	HOH	0	-0.026	-0.016	26.119	0.007	0.007	0.000	0.000	0.000	0.000
313	A	559	HOH	0	-0.064	-0.047	18.966	0.031	0.031	0.000	0.000	0.000	0.000
314	A	561	HOH	0	-0.021	-0.033	22.303	0.020	0.020	0.000	0.000	0.000	0.000
315	A	564	HOH	0	0.012	0.003	19.139	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	568	HOH	0	0.019	-0.009	21.473	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	574	HOH	0	-0.012	-0.011	17.689	0.046	0.046	0.000	0.000	0.000	0.000
318	A	575	HOH	0	-0.038	-0.025	15.455	0.024	0.024	0.000	0.000	0.000	0.000
319	A	576	HOH	0	-0.008	-0.019	16.632	0.029	0.029	0.000	0.000	0.000	0.000
320	A	578	HOH	0	-0.018	-0.018	46.110	0.000	0.000	0.000	0.000	0.000	0.000
321	A	590	HOH	0	-0.033	-0.037	15.706	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	591	HOH	0	0.004	-0.001	17.107	0.033	0.033	0.000	0.000	0.000	0.000
323	A	598	HOH	0	-0.020	-0.031	17.510	-0.037	-0.037	0.000	0.000	0.000	0.000
324	A	609	HOH	0	0.028	0.031	36.364	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	628	HOH	0	-0.021	-0.042	26.434	0.003	0.003	0.000	0.000	0.000	0.000
326	A	634	HOH	0	-0.022	-0.032	10.706	0.076	0.076	0.000	0.000	0.000	0.000
327	A	635	HOH	0	-0.005	-0.009	22.825	0.000	0.000	0.000	0.000	0.000	0.000
328	A	638	HOH	0	-0.007	-0.011	17.666	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	643	HOH	0	-0.007	-0.008	46.086	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	645	HOH	0	-0.017	-0.023	12.612	-0.107	-0.107	0.000	0.000	0.000	0.000
331	A	649	HOH	0	-0.023	-0.023	7.436	-0.048	-0.048	0.000	0.000	0.000	0.000
332	A	652	HOH	0	-0.001	-0.006	27.521	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	653	HOH	0	-0.016	-0.009	23.501	-0.018	-0.018	0.000	0.000	0.000	0.000
334	A	655	HOH	0	-0.015	-0.014	20.280	0.001	0.001	0.000	0.000	0.000	0.000
335	A	656	HOH	0	-0.003	-0.008	19.498	0.005	0.005	0.000	0.000	0.000	0.000
336	A	669	HOH	0	-0.033	-0.030	38.273	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	674	HOH	0	-0.005	-0.008	25.102	0.004	0.004	0.000	0.000	0.000	0.000
338	A	682	HOH	0	-0.004	-0.007	14.063	0.004	0.004	0.000	0.000	0.000	0.000
339	A	696	HOH	0	0.022	0.011	15.365	0.031	0.031	0.000	0.000	0.000	0.000
340	A	697	HOH	0	0.034	0.020	43.247	0.001	0.001	0.000	0.000	0.000	0.000
341	A	708	HOH	0	0.005	0.003	43.848	0.000	0.000	0.000	0.000	0.000	0.000
342	A	712	HOH	0	0.022	0.011	29.759	0.005	0.005	0.000	0.000	0.000	0.000
343	A	713	HOH	0	0.000	0.001	20.953	0.019	0.019	0.000	0.000	0.000	0.000
344	A	719	HOH	0	0.042	0.024	21.229	-0.020	-0.020	0.000	0.000	0.000	0.000
345	A	786	HOH	0	-0.020	-0.009	22.298	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T7G )