FMO DATABASE

FMODB ID: LL4M9

Calculation Name: 5RGO-A-Xray146

Preferred Name:

Target Type:

Ligand Name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one

ligand 3-letter code: U1G

PDB ID: 5RGO

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

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	OptHL
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	351
LigandResidueName	U1G
LigandFragmentNumber	305
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4510090.822033
FMO2-HF: Nuclear repulsion	4384698.810929
FMO2-HF: Total energy	-125392.011105
FMO2-MP2: Total energy	-125744.918741

3D Structure

Snapshot

Ligand structure

U1G

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.
-38.7677	-25.0709	27.7257	-9.8102	-31.6123	0.0147

Interactive mode: IFIE and PIEDA for fragment #305(A:404:U1G )

Summations of interaction energy for fragment #305(A:404:U1G )

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.
-39.272	-25.576	27.728	-9.81	-31.614	-0.015

Interaction energy analysis for fragmet #305(A:404:U1G )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.100 / q_NPA : -0.112

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	0.849	0.912	35.717	-0.117	-0.117	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.054	0.040	32.811	0.016	0.016	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.028	0.009	27.444	0.001	0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.955	0.965	25.282	-0.228	-0.228	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.904	0.967	20.146	-0.035	-0.035	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.028	0.002	22.014	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.027	0.024	18.019	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.012	-0.010	19.592	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.029	0.010	19.837	0.063	0.063	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.035	-0.004	16.967	-0.047	-0.047	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.039	18.448	0.046	0.046	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.873	0.930	20.447	-0.260	-0.260	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.039	0.030	14.561	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.832	-0.905	16.104	0.953	0.953	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.056	-0.015	17.138	0.098	0.098	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.040	-0.013	16.579	-0.093	-0.093	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.021	10.421	-0.111	-0.111	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.005	12.795	-0.096	-0.096	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.024	0.001	10.062	0.311	0.311	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.003	-0.007	9.526	-0.519	-0.519	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.043	0.019	8.736	0.817	0.817	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.053	-0.006	8.858	-0.476	-0.476	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.000	0.000	8.934	0.070	0.070	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.008	-0.007	7.976	-0.119	-0.119	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.042	0.007	3.278	0.667	1.097	0.019	-0.060	-0.389	0.000
26	A	26	THR	0	0.000	-0.011	5.586	-0.678	-0.678	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.026	-0.002	2.387	0.555	2.381	1.354	-0.689	-2.491	0.002
28	A	28	ASN	0	-0.028	-0.025	5.517	-2.269	-2.269	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.016	0.006	7.945	-0.460	-0.460	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.007	11.033	0.130	0.130	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.016	-0.012	13.995	-0.103	-0.103	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.008	-0.001	17.331	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.773	-0.871	20.310	0.154	0.154	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.870	-0.908	22.484	0.242	0.242	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.024	0.012	18.297	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.011	13.830	0.068	0.068	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.027	-0.021	14.210	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	-0.001	9.188	0.334	0.334	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.056	0.040	6.058	-0.186	-0.186	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.841	0.895	7.789	2.280	2.280	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.001	-0.007	2.158	-1.968	-0.222	3.439	-1.348	-3.838	0.001
42	A	42	VAL	0	-0.004	-0.009	5.249	0.210	0.210	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.049	-0.032	6.176	0.449	0.449	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.103	-0.031	5.627	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.025	0.001	5.797	0.542	0.542	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.034	-0.057	2.169	-1.280	-1.499	3.936	-1.854	-1.863	0.001
47	A	47	GLU	-1	-0.855	-0.921	2.793	-3.117	-4.050	0.154	1.969	-1.191	-0.014
48	A	48	ASP	-1	-0.782	-0.876	5.899	-1.572	-1.572	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.033	-0.018	2.854	-4.048	-1.769	5.627	-1.565	-6.341	0.008
50	A	50	LEU	0	0.017	0.033	4.596	-0.595	-0.474	-0.001	-0.008	-0.111	0.000
51	A	51	ASN	0	-0.095	-0.062	6.155	0.387	0.387	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.031	0.057	7.407	0.416	0.416	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.011	0.013	9.878	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.028	-0.026	7.522	0.219	0.219	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.816	-0.901	13.463	-0.506	-0.506	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.846	-0.931	16.357	-0.541	-0.541	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.043	-0.032	10.110	0.108	0.108	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.011	-0.012	13.755	0.155	0.155	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.003	0.017	15.626	0.116	0.116	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.783	0.893	16.073	0.472	0.472	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.872	0.954	11.319	0.196	0.196	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.020	0.008	16.795	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.033	0.015	17.592	0.031	0.031	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.044	0.040	18.107	0.058	0.058	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.027	-0.010	15.073	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.021	0.017	11.498	0.096	0.096	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.022	-0.013	13.587	-0.075	-0.075	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.024	0.008	13.436	0.232	0.232	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.048	-0.015	14.694	-0.150	-0.150	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.083	0.042	15.148	0.191	0.191	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.022	0.013	17.024	-0.125	-0.125	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.029	-0.021	17.579	0.149	0.149	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.017	0.000	20.108	-0.082	-0.082	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.024	-0.005	16.443	0.112	0.112	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.001	-0.003	18.337	-0.088	-0.088	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.912	0.957	19.994	-0.349	-0.349	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.024	0.020	16.988	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.062	-0.051	20.416	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.010	-0.003	21.167	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.029	-0.015	16.532	0.020	0.020	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.001	0.017	17.584	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.003	0.024	14.165	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.005	0.018	15.751	0.106	0.106	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.055	-0.029	15.389	-0.076	-0.076	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.028	-0.016	10.039	0.050	0.050	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.013	0.012	10.237	-0.250	-0.250	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.040	-0.026	10.675	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.910	0.955	13.477	0.318	0.318	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	-0.018	12.979	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.846	0.921	17.159	-0.105	-0.105	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.024	0.007	19.050	0.024	0.024	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.887	-0.940	21.790	0.355	0.355	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.032	-0.014	24.055	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.021	-0.005	23.523	0.027	0.027	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.004	-0.006	19.896	0.022	0.022	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.012	0.000	23.008	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.868	0.932	21.289	-0.755	-0.755	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.033	0.025	22.297	0.028	0.028	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.060	-0.009	21.037	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.902	0.918	24.160	-0.165	-0.165	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.056	-0.054	20.979	0.013	0.013	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.911	0.955	22.020	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.018	0.017	18.149	0.025	0.025	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	-0.010	19.339	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.829	0.896	16.752	0.835	0.835	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.021	16.362	0.042	0.042	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.048	0.015	20.015	-0.098	-0.098	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.005	19.898	0.019	0.019	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.015	-0.007	20.462	0.046	0.046	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.021	-0.007	20.625	0.063	0.063	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.029	-0.038	18.742	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.003	0.001	12.047	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.007	0.013	15.989	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.020	0.011	9.189	-0.065	-0.065	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.004	0.011	11.780	0.035	0.035	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.046	8.303	0.145	0.145	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.050	-0.009	7.761	-0.565	-0.565	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.059	0.035	5.612	1.438	1.438	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.023	-0.018	7.452	-0.770	-0.770	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.049	0.024	9.126	-0.695	-0.695	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.067	-0.024	11.025	-0.619	-0.619	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.015	-0.018	11.494	0.396	0.396	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.070	-0.027	10.667	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	0.002	12.566	-0.214	-0.214	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.011	12.868	0.101	0.101	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.005	-0.003	8.577	-0.198	-0.198	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.000	0.007	14.879	0.039	0.039	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.020	0.006	12.885	0.031	0.031	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.032	0.009	15.550	0.033	0.033	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.031	13.690	-0.112	-0.112	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.714	0.816	15.749	0.519	0.519	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.028	0.006	18.048	-0.068	-0.068	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.046	0.010	16.781	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.016	-0.028	15.874	-0.141	-0.141	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.015	-0.008	12.373	-0.176	-0.176	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.016	-0.010	9.326	0.222	0.222	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.891	0.936	11.264	0.273	0.273	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.008	9.359	0.138	0.138	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.053	-0.033	9.183	0.049	0.049	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.006	-0.008	3.748	-0.087	0.072	0.001	-0.045	-0.115	0.000
141	A	141	LEU	0	0.056	0.046	5.435	-0.657	-0.657	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.043	0.013	2.437	-1.530	2.043	1.747	-1.959	-3.361	-0.014
143	A	143	GLY	0	0.061	0.034	2.025	-7.223	-8.675	6.738	-2.158	-3.128	0.024
144	A	144	SER	0	-0.001	-0.007	2.769	-7.036	-4.934	1.784	-1.004	-2.882	-0.007
146	A	146	GLY	0	0.027	0.001	3.162	3.347	2.665	0.153	1.417	-0.888	0.001
147	A	147	SER	0	-0.045	-0.025	5.770	-0.274	-0.274	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.025	-0.024	7.574	-0.783	-0.783	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.021	-0.020	10.566	0.127	0.127	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.043	-0.043	12.998	-0.060	-0.060	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.000	-0.018	16.663	0.022	0.022	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.057	-0.021	20.252	0.017	0.017	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.897	-0.953	23.062	0.035	0.035	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.067	0.038	26.676	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.874	-0.926	27.113	0.194	0.194	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.009	0.007	24.489	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.007	0.002	18.667	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.006	0.006	20.800	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.066	0.022	15.133	0.012	0.012	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.003	0.018	15.225	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.036	0.010	7.301	-0.124	-0.124	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.048	8.295	0.334	0.334	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.016	0.012	2.606	-2.320	-1.462	0.624	-0.517	-0.964	-0.003
164	A	164	HIS	0	-0.004	-0.008	4.922	-0.615	-0.426	-0.001	-0.046	-0.142	0.000
165	A	165	MET	0	-0.038	-0.026	3.151	-5.761	-4.464	0.074	-0.637	-0.734	-0.004
166	A	166	GLU	-1	-0.866	-0.914	4.221	0.772	1.107	-0.001	-0.021	-0.313	0.000
167	A	167	LEU	0	-0.017	-0.005	5.787	-0.732	-0.732	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.018	-0.004	7.797	0.379	0.379	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.027	-0.016	9.386	0.236	0.236	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.003	0.011	9.597	0.262	0.262	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.042	-0.005	10.420	0.326	0.326	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.040	-0.033	5.819	-0.432	-0.432	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.053	0.021	7.148	0.471	0.471	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.030	-0.001	7.082	-1.035	-1.035	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.005	9.231	0.158	0.158	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.752	-0.858	12.138	-0.600	-0.600	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.021	-0.023	13.436	-0.102	-0.102	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.914	-0.941	15.498	-0.294	-0.294	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.016	0.012	13.449	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.032	-0.026	13.730	-0.135	-0.135	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.042	0.008	7.901	0.062	0.062	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.058	-0.020	13.238	0.299	0.299	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.040	0.006	14.087	-0.215	-0.215	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.052	-0.024	15.994	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.020	0.004	10.860	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.029	0.018	10.090	0.235	0.235	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.667	-0.766	6.575	-3.192	-3.192	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.871	0.932	6.815	2.980	2.980	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.022	0.005	2.455	-5.890	-3.903	2.082	-1.275	-2.794	-0.010
190	A	190	THR	0	-0.030	-0.024	4.611	0.796	0.876	-0.001	-0.010	-0.069	0.000
191	A	191	ALA	0	-0.009	-0.003	8.107	-0.201	-0.201	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.013	0.005	8.049	0.529	0.529	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.004	0.005	11.584	-0.095	-0.095	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.038	0.019	14.376	0.011	0.011	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.008	16.304	0.073	0.073	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.009	-0.011	19.388	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.807	-0.876	18.687	-0.588	-0.588	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.026	-0.038	20.629	0.036	0.036	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.018	-0.010	22.703	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.018	-0.002	20.893	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.001	-0.037	25.451	0.037	0.037	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.026	0.011	27.851	0.026	0.026	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.006	-0.013	23.324	0.032	0.032	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.001	0.025	27.320	0.028	0.028	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.001	29.087	0.024	0.024	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.028	0.026	29.114	0.018	0.018	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.028	-0.018	28.059	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	-0.004	30.175	0.017	0.017	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.013	-0.036	33.601	0.008	0.008	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.034	0.016	31.235	0.011	0.011	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.007	0.003	33.216	0.017	0.017	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.008	0.014	34.572	0.011	0.011	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.005	0.002	35.337	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.081	-0.052	33.762	0.021	0.021	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.033	-0.013	36.795	0.009	0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.797	-0.875	35.108	0.035	0.035	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.864	0.907	37.855	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.020	-0.011	36.011	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.024	0.016	36.390	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.005	0.018	39.945	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.004	0.008	42.070	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.951	44.662	0.038	0.038	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.028	-0.006	44.546	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.059	-0.004	44.344	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.053	-0.051	40.530	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.030	0.020	43.099	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.086	0.040	37.407	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.007	0.006	39.018	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.806	-0.867	40.244	-0.149	-0.149	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.044	0.018	33.774	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.014	-0.009	35.296	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.028	0.006	35.703	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.012	-0.009	36.000	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.019	0.001	32.281	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.023	0.009	31.826	-0.027	-0.027	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.860	0.950	32.044	0.187	0.187	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.062	-0.058	31.246	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.046	-0.014	26.601	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.038	0.015	26.910	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.862	-0.891	25.649	-0.438	-0.438	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	-0.001	28.532	0.033	0.033	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.014	-0.004	31.293	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.011	-0.034	32.622	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.009	-0.026	35.180	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.803	-0.878	33.266	-0.195	-0.195	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.012	0.009	29.592	0.023	0.023	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.005	0.000	33.380	0.014	0.014	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.841	-0.901	36.802	-0.107	-0.107	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.059	-0.027	30.524	0.014	0.014	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.021	-0.010	32.195	0.015	0.015	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.052	0.041	35.230	0.011	0.011	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.032	-0.027	36.181	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.026	0.023	32.447	0.009	0.009	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.029	-0.012	37.164	0.007	0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.013	40.079	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.035	-0.012	37.658	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.065	-0.061	38.734	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.015	41.736	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.035	-0.002	40.657	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.067	0.055	41.314	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.048	0.019	37.060	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.003	-0.007	39.209	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.751	-0.832	41.397	-0.073	-0.073	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.021	0.013	36.388	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.035	37.103	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.018	0.020	38.177	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.006	-0.007	38.925	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.002	-0.002	32.257	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.867	0.934	35.996	0.125	0.125	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.885	-0.956	38.000	-0.109	-0.109	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.024	-0.001	34.596	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.043	-0.008	31.596	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.027	-0.004	35.020	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.065	-0.035	38.270	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.022	0.022	35.118	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.027	-0.018	31.665	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.039	-0.013	36.005	0.015	0.015	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.032	0.019	35.810	0.007	0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.867	0.956	36.587	0.046	0.046	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.004	-0.007	32.352	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.034	-0.005	32.229	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.019	0.003	30.248	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.005	0.010	29.522	0.010	0.010	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.025	-0.032	26.279	0.011	0.011	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.017	0.002	28.622	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.034	-0.011	24.093	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.006	-0.016	28.378	0.021	0.021	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.773	-0.831	23.556	-0.037	-0.037	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.731	-0.816	22.343	-0.269	-0.269	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.783	-0.873	17.671	-0.268	-0.268	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.050	-0.019	21.788	0.050	0.050	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.037	0.026	23.375	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.045	0.001	26.014	0.028	0.028	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.013	0.008	27.088	0.019	0.019	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.735	-0.808	23.528	0.012	0.012	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.007	-0.001	26.705	0.028	0.028	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.062	0.031	29.768	0.016	0.016	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.895	0.969	24.335	-0.049	-0.049	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.003	-0.019	26.091	0.020	0.020	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.077	-0.041	29.782	0.011	0.011	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.091	-0.062	33.112	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.028	-0.002	31.918	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.062	-0.038	30.051	0.006	0.006	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.920	-0.953	29.001	0.189	0.189	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.015	-0.038	22.020	0.006	0.006	0.000	0.000	0.000	0.000
307	A	528	HOH	0	-0.015	-0.021	18.276	0.052	0.052	0.000	0.000	0.000	0.000
308	A	530	HOH	0	-0.019	-0.017	43.232	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	534	HOH	0	0.003	-0.006	27.313	0.007	0.007	0.000	0.000	0.000	0.000
310	A	537	HOH	0	-0.059	-0.054	21.257	0.007	0.007	0.000	0.000	0.000	0.000
311	A	538	HOH	0	-0.025	-0.030	45.707	0.000	0.000	0.000	0.000	0.000	0.000
312	A	540	HOH	0	-0.049	-0.037	45.621	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	541	HOH	0	-0.033	-0.033	39.724	0.000	0.000	0.000	0.000	0.000	0.000
314	A	552	HOH	0	-0.061	-0.050	18.748	0.035	0.035	0.000	0.000	0.000	0.000
315	A	555	HOH	0	-0.017	-0.029	5.378	-1.151	-1.151	0.000	0.000	0.000	0.000
316	A	560	HOH	0	-0.007	-0.027	10.500	-0.076	-0.076	0.000	0.000	0.000	0.000
317	A	563	HOH	0	0.023	-0.006	22.371	0.010	0.010	0.000	0.000	0.000	0.000
318	A	573	HOH	0	0.006	-0.002	18.018	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	574	HOH	0	-0.018	-0.006	35.986	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	581	HOH	0	-0.020	-0.017	15.306	-0.043	-0.043	0.000	0.000	0.000	0.000
321	A	582	HOH	0	-0.015	-0.011	12.669	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	583	HOH	0	-0.021	-0.034	21.917	0.021	0.021	0.000	0.000	0.000	0.000
323	A	590	HOH	0	-0.039	-0.048	15.446	-0.024	-0.024	0.000	0.000	0.000	0.000
324	A	594	HOH	0	-0.009	-0.004	21.558	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	599	HOH	0	-0.022	-0.016	25.626	0.011	0.011	0.000	0.000	0.000	0.000
326	A	602	HOH	0	-0.016	-0.026	11.914	-0.112	-0.112	0.000	0.000	0.000	0.000
327	A	606	HOH	0	-0.020	-0.013	23.993	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	614	HOH	0	-0.025	-0.049	25.995	0.003	0.003	0.000	0.000	0.000	0.000
329	A	618	HOH	0	-0.005	-0.011	22.345	0.000	0.000	0.000	0.000	0.000	0.000
330	A	622	HOH	0	-0.006	-0.004	18.921	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	625	HOH	0	0.024	0.004	17.645	0.003	0.003	0.000	0.000	0.000	0.000
332	A	632	HOH	0	-0.028	-0.028	6.974	0.180	0.180	0.000	0.000	0.000	0.000
333	A	635	HOH	0	-0.002	-0.008	27.236	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	638	HOH	0	-0.031	-0.032	39.070	0.004	0.004	0.000	0.000	0.000	0.000
335	A	642	HOH	0	-0.008	-0.025	18.120	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	643	HOH	0	0.022	0.003	13.226	0.025	0.025	0.000	0.000	0.000	0.000
337	A	644	HOH	0	-0.036	-0.034	34.498	0.003	0.003	0.000	0.000	0.000	0.000
338	A	645	HOH	0	-0.016	-0.012	24.482	0.009	0.009	0.000	0.000	0.000	0.000
339	A	655	HOH	0	-0.022	-0.021	20.324	0.010	0.010	0.000	0.000	0.000	0.000
340	A	661	HOH	0	-0.014	-0.014	45.755	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	670	HOH	0	-0.015	-0.023	21.399	0.011	0.011	0.000	0.000	0.000	0.000
342	A	678	HOH	0	0.017	-0.003	13.812	0.081	0.081	0.000	0.000	0.000	0.000
343	A	701	HOH	0	-0.023	-0.031	11.203	0.042	0.042	0.000	0.000	0.000	0.000
344	A	704	HOH	0	-0.004	-0.019	43.176	0.000	0.000	0.000	0.000	0.000	0.000
345	A	709	HOH	0	0.033	0.018	42.553	0.000	0.000	0.000	0.000	0.000	0.000
346	A	710	HOH	0	-0.031	-0.030	37.915	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	716	HOH	0	-0.010	-0.021	12.813	0.035	0.035	0.000	0.000	0.000	0.000
348	A	718	HOH	0	-0.002	-0.010	29.622	0.003	0.003	0.000	0.000	0.000	0.000
349	A	723	HOH	0	-0.023	-0.017	4.998	0.407	0.407	0.000	0.000	0.000	0.000
350	A	724	HOH	0	-0.020	-0.018	20.982	0.021	0.021	0.000	0.000	0.000	0.000
351	A	799	HOH	0	0.006	0.011	22.363	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:U1G )