FMO DATABASE

FMODB ID: MM1QZ

Calculation Name: 5RFJ-A-Xray143

Preferred Name:

Target Type:

Ligand Name: n-(4-methoxy-1,3-benzothiazol-2-yl)acetamide

ligand 3-letter code: T7A

PDB ID: 5RFJ

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-22

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	354
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4528525.731463
FMO2-HF: Nuclear repulsion	4402623.197248
FMO2-HF: Total energy	-125902.534215
FMO2-MP2: Total energy	-126255.837651

3D Structure

Snapshot

Ligand structure

T7A

Ligand Interaction

Ligand binding energy (frag 1-144,146-304 : frag 305)

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.
-40.9396	-29.2376	27.0376	-7.9767	-30.7629	0.0246

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T7A )

Summations of interaction energy for fragment #305(A:404:T7A )

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.
-46.305	-32.886	29.169	-9.415	-33.174	-0.033

Interaction energy analysis for fragmet #305(A:404:T7A )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.114 / q_NPA : -0.100

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	0.834	0.889	36.318	-0.137	-0.137	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.033	0.033	33.328	0.009	0.009	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.030	0.009	27.838	-0.003	-0.003	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.955	0.964	25.557	-0.273	-0.273	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.908	0.969	20.485	-0.198	-0.198	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.033	-0.001	22.524	0.036	0.036	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.022	18.577	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.014	-0.008	20.228	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.013	0.001	20.390	0.049	0.049	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.027	-0.018	17.567	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.026	0.031	19.071	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.860	0.914	20.993	-0.157	-0.157	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.035	0.022	15.147	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.788	-0.871	16.440	0.660	0.660	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.040	-0.010	17.150	0.055	0.055	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.041	-0.007	16.950	-0.079	-0.079	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.040	0.028	10.686	-0.111	-0.111	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.006	12.817	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.045	-0.020	8.257	0.209	0.209	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.017	0.000	8.762	-0.414	-0.414	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.032	0.008	6.766	0.592	0.592	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.044	0.000	7.411	-0.284	-0.284	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.003	0.003	6.921	-0.277	-0.277	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.001	-0.012	4.428	0.563	0.689	-0.001	-0.017	-0.108	0.000
25	A	25	THR	0	-0.040	-0.010	2.429	-8.097	-3.196	5.462	-3.305	-7.058	-0.005
26	A	26	THR	0	-0.023	-0.001	2.590	-1.716	-0.969	0.606	0.483	-1.836	0.009
27	A	27	LEU	0	-0.020	-0.011	2.904	-3.216	0.643	2.297	-1.965	-4.192	-0.019
28	A	28	ASN	0	-0.058	-0.033	4.851	-2.176	-1.926	0.006	-0.036	-0.220	0.000
29	A	29	GLY	0	0.026	0.008	7.972	-0.580	-0.580	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.009	11.116	0.163	0.163	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.010	-0.006	14.095	-0.081	-0.081	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.002	17.428	0.037	0.037	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.773	-0.874	20.423	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.831	-0.872	22.529	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.009	0.014	18.391	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	-0.016	13.716	0.059	0.059	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.035	-0.026	14.148	-0.113	-0.113	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.022	0.005	9.317	0.262	0.262	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.043	0.030	5.882	0.059	0.059	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.858	0.909	8.155	1.760	1.760	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.046	-0.036	2.708	-7.272	-4.668	0.838	-1.122	-2.321	-0.011
42	A	42	VAL	0	0.011	0.000	5.055	0.113	0.295	-0.001	-0.016	-0.165	0.000
43	A	43	ILE	0	-0.053	-0.031	5.892	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.088	-0.026	4.111	0.013	0.233	0.000	-0.054	-0.165	0.000
45	A	45	THR	0	0.047	0.019	2.601	-3.616	-2.190	1.410	-1.181	-1.655	-0.014
46	A	46	SER	0	0.006	-0.046	2.532	-1.973	-1.761	2.950	-0.694	-2.467	-0.008
47	A	47	GLU	-1	-0.891	-0.932	3.141	-0.782	-1.867	0.162	1.168	-0.245	0.000
48	A	48	ASP	-1	-0.798	-0.885	5.128	-2.090	-2.090	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.008	0.009	3.079	0.032	0.592	0.059	-0.092	-0.527	0.000
50	A	50	LEU	0	-0.008	0.021	5.620	0.307	0.307	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.092	-0.063	8.892	0.226	0.226	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.033	0.058	7.905	0.100	0.100	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.008	0.004	9.917	0.088	0.088	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.045	-0.024	8.104	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.817	-0.905	12.437	-0.613	-0.613	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.839	-0.925	14.830	-0.625	-0.625	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.035	-0.026	8.362	0.052	0.052	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.024	-0.017	12.215	0.010	0.010	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.014	0.021	13.821	0.071	0.071	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.774	0.891	13.158	0.714	0.714	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.870	0.952	8.224	1.322	1.322	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.004	0.002	14.432	0.052	0.052	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.056	0.033	16.022	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.044	0.036	17.241	0.050	0.050	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.042	-0.020	12.801	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.014	0.010	11.114	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.014	-0.014	11.283	0.025	0.025	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.010	0.002	11.556	0.140	0.140	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.020	-0.005	12.891	-0.125	-0.125	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.058	0.030	13.883	0.162	0.162	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.008	16.209	-0.079	-0.079	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.013	-0.010	15.888	0.119	0.119	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	0.000	18.021	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.008	0.009	14.007	0.090	0.090	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.001	-0.001	17.393	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.901	0.954	18.377	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.016	0.013	16.413	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.085	-0.056	19.846	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.009	-0.005	21.379	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.034	-0.023	16.262	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.005	0.021	18.122	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.005	0.023	14.671	-0.078	-0.078	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.005	0.007	15.988	0.091	0.091	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.058	-0.035	15.725	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.019	-0.008	10.855	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.010	0.014	10.724	-0.317	-0.317	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.015	11.394	0.078	0.078	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.899	0.951	13.833	0.397	0.397	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.003	-0.015	13.160	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.859	0.936	17.585	0.121	0.121	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.025	0.009	18.569	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.842	-0.911	21.535	0.055	0.055	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.049	-0.019	23.346	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.045	0.007	23.218	0.008	0.008	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.008	-0.011	20.046	0.027	0.027	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.017	0.006	23.048	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.854	0.919	21.370	-0.414	-0.414	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.010	0.007	22.563	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.066	-0.012	21.540	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.915	0.923	24.530	-0.090	-0.090	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.060	-0.060	21.342	0.013	0.013	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.880	0.928	22.378	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.019	0.014	18.470	0.012	0.012	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	-0.010	19.667	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.833	0.894	16.728	0.568	0.568	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.016	16.565	0.042	0.042	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.046	0.013	20.111	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.023	0.008	20.010	0.012	0.012	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.008	-0.009	20.645	0.024	0.024	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.046	-0.021	20.811	0.043	0.043	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.016	-0.032	19.097	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.001	0.010	12.455	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.023	0.020	16.527	0.026	0.026	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.014	0.010	9.707	-0.088	-0.088	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.005	0.010	12.416	0.057	0.057	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.062	0.053	8.918	0.039	0.039	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.061	-0.019	8.371	-0.459	-0.459	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.040	0.016	5.586	1.309	1.309	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.017	-0.012	6.231	-0.400	-0.400	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.049	0.020	8.494	-0.571	-0.571	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.057	-0.017	11.003	-0.477	-0.477	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.003	-0.023	11.488	0.349	0.349	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.054	-0.012	11.082	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.016	-0.001	13.206	-0.168	-0.168	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.016	-0.010	13.515	0.063	0.063	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.003	-0.002	9.111	-0.154	-0.154	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.028	-0.006	15.469	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.018	0.004	13.305	0.047	0.047	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.037	0.014	15.930	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.015	0.032	13.774	-0.043	-0.043	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.710	0.814	16.032	0.128	0.128	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.039	0.009	18.326	-0.054	-0.054	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.039	0.018	17.265	-0.049	-0.049	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.005	-0.021	16.146	-0.073	-0.073	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.018	-0.013	12.939	-0.118	-0.118	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.018	-0.010	9.603	0.093	0.093	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.893	0.935	11.565	-0.058	-0.058	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.005	9.563	0.039	0.039	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.035	-0.022	9.645	0.147	0.147	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.014	0.007	4.161	-0.205	-0.124	-0.001	-0.016	-0.063	0.000
141	A	141	LEU	0	0.055	0.045	5.698	-0.333	-0.333	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.052	0.025	3.209	1.696	3.393	0.119	-0.711	-1.105	0.004
143	A	143	GLY	0	0.056	0.014	2.043	-6.316	-9.740	11.567	-3.666	-4.478	0.025
144	A	144	SER	0	-0.018	-0.015	2.821	-3.264	-5.597	1.300	3.322	-2.290	-0.002
146	A	146	GLY	0	0.027	0.001	3.479	3.217	3.413	0.063	0.614	-0.873	0.000
147	A	147	SER	0	-0.040	-0.027	6.284	0.138	0.138	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.025	-0.017	8.098	-0.743	-0.743	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.019	-0.024	11.035	0.175	0.175	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.023	-0.038	13.396	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.020	-0.002	17.085	0.051	0.051	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.031	-0.006	20.696	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.863	-0.926	23.541	0.019	0.019	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.058	0.032	27.138	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.869	-0.924	27.511	0.108	0.108	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.012	0.014	24.992	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.006	0.010	19.140	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.006	0.009	21.145	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.077	0.037	15.533	0.018	0.018	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.014	0.019	15.628	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.036	0.012	7.400	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.043	8.370	0.222	0.222	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.030	0.017	2.933	-1.617	-0.939	0.167	-0.243	-0.601	-0.001
164	A	164	HIS	0	-0.011	-0.009	4.834	-1.527	-1.405	-0.001	-0.044	-0.077	0.000
165	A	165	MET	0	0.004	0.005	3.567	-5.136	-4.605	0.039	-0.392	-0.178	-0.002
166	A	166	GLU	-1	-0.860	-0.918	4.701	1.726	1.879	-0.001	-0.011	-0.141	0.000
167	A	167	LEU	0	-0.018	-0.003	6.127	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.008	-0.008	9.687	0.232	0.232	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.025	-0.016	11.739	0.084	0.084	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.001	0.009	10.365	0.047	0.047	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.045	-0.005	10.825	0.118	0.118	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.032	6.321	-0.278	-0.278	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.052	0.023	7.619	0.300	0.300	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	0.000	7.345	-0.980	-0.980	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.042	-0.009	9.431	0.214	0.214	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.726	-0.849	12.212	-0.553	-0.553	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.029	-0.027	13.693	-0.141	-0.141	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.889	-0.928	15.648	-0.315	-0.315	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.018	0.011	13.514	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.039	-0.030	14.186	-0.102	-0.102	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.071	0.027	8.429	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.058	-0.021	13.314	0.242	0.242	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.040	0.011	14.260	-0.098	-0.098	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.054	-0.027	16.285	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.026	0.000	11.181	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.024	0.018	12.009	0.043	0.043	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.715	-0.799	7.733	-2.066	-2.066	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.893	0.944	8.907	1.069	1.069	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.004	0.001	6.532	0.161	0.161	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.012	-0.020	9.139	0.178	0.178	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.021	-0.003	12.777	0.015	0.015	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.018	0.001	10.485	0.028	0.028	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.010	0.017	13.768	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.034	0.024	15.049	-0.048	-0.048	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.012	16.738	0.045	0.045	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.009	-0.014	19.773	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.815	-0.878	19.369	-0.120	-0.120	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.028	-0.038	21.173	0.025	0.025	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.010	-0.007	23.059	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.026	-0.002	21.092	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.013	-0.029	25.662	0.022	0.022	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.007	28.095	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.010	-0.005	23.601	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.006	0.020	27.597	0.018	0.018	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.003	29.260	0.012	0.012	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.019	29.376	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.008	-0.009	28.353	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.003	-0.002	30.474	0.010	0.010	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.018	-0.036	33.877	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.034	0.019	31.615	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.013	0.011	33.598	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.012	0.017	34.989	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.005	0.003	35.796	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.067	-0.043	34.272	0.009	0.009	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.001	0.011	37.240	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.835	-0.902	35.391	0.116	0.116	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.861	0.899	38.201	-0.079	-0.079	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.016	-0.008	36.180	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.022	0.019	36.669	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.010	0.018	40.215	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.010	0.004	42.271	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.922	0.952	44.904	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.031	-0.007	44.614	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.056	-0.006	44.509	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.049	-0.047	40.709	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.037	0.023	43.288	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.080	0.040	37.540	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.001	0.010	39.323	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.761	-0.817	40.584	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.029	0.009	33.967	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.017	-0.007	35.617	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.034	0.006	36.152	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.018	-0.012	36.302	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.004	32.593	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.015	0.004	32.301	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.860	0.951	32.496	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.038	-0.037	31.591	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.049	-0.014	27.153	0.008	0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.042	0.022	27.340	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.856	-0.894	25.988	-0.149	-0.149	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	0.002	28.879	0.016	0.016	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.012	-0.003	31.625	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	-0.001	32.925	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.020	-0.042	35.350	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.862	-0.923	33.604	-0.073	-0.073	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.003	0.005	29.481	0.014	0.014	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.021	-0.005	33.569	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.840	-0.910	37.101	-0.026	-0.026	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.020	-0.007	30.780	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.023	-0.008	32.439	0.010	0.010	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.030	35.474	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.009	-0.015	36.385	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.031	0.029	32.760	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.015	37.478	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.016	-0.010	40.401	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.025	0.000	38.060	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.067	-0.059	39.042	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.010	0.017	42.059	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.034	-0.001	41.025	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.074	0.047	41.569	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.052	0.016	37.262	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	-0.006	39.322	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.763	-0.836	41.511	0.011	0.011	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.009	0.020	36.638	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.033	37.243	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.020	38.318	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.010	-0.007	38.972	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.001	-0.001	32.374	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.879	0.926	36.148	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.894	-0.958	38.183	0.018	0.018	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.026	-0.008	34.833	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.048	-0.017	31.756	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.051	-0.014	35.228	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.051	-0.016	38.519	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.023	0.020	35.276	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.023	-0.015	31.768	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.028	-0.008	36.174	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.029	0.021	36.004	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.831	0.926	36.930	-0.068	-0.068	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.025	0.004	32.470	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.041	-0.012	32.451	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.017	-0.007	30.650	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.039	-0.012	29.891	0.012	0.012	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.011	-0.022	26.508	0.017	0.017	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.011	-0.005	28.772	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.042	-0.016	24.306	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.001	-0.013	28.617	0.007	0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.769	-0.829	23.843	0.161	0.161	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.725	-0.817	22.557	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.780	-0.870	17.983	0.019	0.019	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.048	-0.015	22.102	0.029	0.029	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.036	0.024	23.723	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.051	0.004	26.351	0.018	0.018	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.015	0.012	27.493	0.010	0.010	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.728	-0.807	23.891	0.075	0.075	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.013	-0.003	27.125	0.019	0.019	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.039	0.021	30.196	0.009	0.009	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.908	0.952	24.619	-0.084	-0.084	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.001	-0.019	26.543	0.014	0.014	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.096	-0.050	30.325	0.008	0.008	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.039	-0.017	33.569	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.037	-0.005	32.647	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.074	-0.039	30.822	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.918	-0.951	29.675	0.139	0.139	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.017	-0.035	22.130	0.000	0.000	0.000	0.000	0.000	0.000
307	A	505	HOH	0	-0.030	-0.022	21.417	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	508	HOH	0	-0.045	-0.048	44.593	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	516	HOH	0	-0.008	-0.027	20.414	0.000	0.000	0.000	0.000	0.000	0.000
310	A	518	HOH	0	-0.058	-0.066	25.325	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	519	HOH	0	-0.026	-0.021	21.597	0.016	0.016	0.000	0.000	0.000	0.000
312	A	532	HOH	0	-0.046	-0.037	45.692	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	535	HOH	0	-0.011	-0.010	8.990	0.219	0.219	0.000	0.000	0.000	0.000
314	A	537	HOH	0	-0.016	-0.011	39.458	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	539	HOH	0	-0.027	-0.031	45.937	0.000	0.000	0.000	0.000	0.000	0.000
316	A	545	HOH	0	0.000	-0.009	27.569	0.004	0.004	0.000	0.000	0.000	0.000
317	A	557	HOH	0	0.000	0.002	17.863	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	560	HOH	0	-0.007	-0.029	11.117	-0.090	-0.090	0.000	0.000	0.000	0.000
319	A	561	HOH	0	-0.023	-0.011	38.157	0.001	0.001	0.000	0.000	0.000	0.000
320	A	569	HOH	0	-0.063	-0.051	17.367	0.018	0.018	0.000	0.000	0.000	0.000
321	A	574	HOH	0	-0.033	-0.033	39.830	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	581	HOH	0	0.019	0.001	16.155	0.008	0.008	0.000	0.000	0.000	0.000
323	A	584	HOH	0	-0.040	-0.049	15.614	0.000	0.000	0.000	0.000	0.000	0.000
324	A	585	HOH	0	-0.011	-0.016	2.863	-5.324	-3.608	2.129	-1.437	-2.409	-0.009
325	A	587	HOH	0	0.009	-0.002	36.878	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	590	HOH	0	-0.008	-0.015	17.235	0.032	0.032	0.000	0.000	0.000	0.000
327	A	591	HOH	0	-0.023	-0.036	22.378	0.013	0.013	0.000	0.000	0.000	0.000
328	A	598	HOH	0	-0.008	-0.004	21.705	-0.019	-0.019	0.000	0.000	0.000	0.000
329	A	611	HOH	0	-0.015	-0.011	40.869	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	613	HOH	0	-0.030	-0.025	26.475	0.004	0.004	0.000	0.000	0.000	0.000
331	A	618	HOH	0	-0.024	-0.034	17.484	-0.028	-0.028	0.000	0.000	0.000	0.000
332	A	624	HOH	0	-0.029	-0.040	7.715	-0.111	-0.111	0.000	0.000	0.000	0.000
333	A	629	HOH	0	-0.037	-0.030	38.898	0.002	0.002	0.000	0.000	0.000	0.000
334	A	631	HOH	0	-0.024	-0.022	20.391	0.009	0.009	0.000	0.000	0.000	0.000
335	A	637	HOH	0	-0.027	-0.048	26.292	0.003	0.003	0.000	0.000	0.000	0.000
336	A	641	HOH	0	-0.017	-0.027	12.206	-0.100	-0.100	0.000	0.000	0.000	0.000
337	A	643	HOH	0	-0.002	-0.018	13.918	-0.024	-0.024	0.000	0.000	0.000	0.000
338	A	644	HOH	0	-0.027	-0.029	9.436	-0.040	-0.040	0.000	0.000	0.000	0.000
339	A	650	HOH	0	-0.017	-0.016	17.202	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	651	HOH	0	-0.005	-0.014	19.442	0.007	0.007	0.000	0.000	0.000	0.000
341	A	662	HOH	0	-0.019	-0.012	24.959	0.003	0.003	0.000	0.000	0.000	0.000
342	A	665	HOH	0	-0.019	-0.018	25.968	0.004	0.004	0.000	0.000	0.000	0.000
343	A	667	HOH	0	0.001	-0.008	22.785	0.001	0.001	0.000	0.000	0.000	0.000
344	A	669	HOH	0	-0.067	-0.046	21.015	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	677	HOH	0	-0.015	-0.015	45.889	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	681	HOH	0	-0.019	-0.018	20.823	0.017	0.017	0.000	0.000	0.000	0.000
347	A	683	HOH	0	-0.044	-0.034	38.286	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	688	HOH	0	0.009	-0.005	42.692	0.001	0.001	0.000	0.000	0.000	0.000
349	A	689	HOH	0	-0.003	-0.018	43.361	0.001	0.001	0.000	0.000	0.000	0.000
350	A	704	HOH	0	-0.005	-0.017	12.903	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	709	HOH	0	0.016	0.000	29.732	0.004	0.004	0.000	0.000	0.000	0.000
352	A	719	HOH	0	-0.019	-0.029	12.327	0.057	0.057	0.000	0.000	0.000	0.000
353	A	721	HOH	0	0.044	0.027	41.774	0.001	0.001	0.000	0.000	0.000	0.000
354	A	831	HOH	0	0.014	0.008	42.735	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T7A )