FMO DATABASE

FMODB ID: 7J73K

Calculation Name: 5RGL-A-Xray146

Preferred Name:

Target Type:

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

ligand 3-letter code: U0Y

PDB ID: 5RGL

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	348
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4503263.253439
FMO2-HF: Nuclear repulsion	4378058.185641
FMO2-HF: Total energy	-125205.067798
FMO2-MP2: Total energy	-125557.542856

3D Structure

Snapshot

Ligand structure

U0Y

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.
-41.6950	-22.7261	17.0472	-12.3835	-23.6326	0.0196

Interactive mode: IFIE and PIEDA for fragment #305(A:404:U0Y )

Summations of interaction energy for fragment #305(A:404:U0Y )

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.
-42.535	-23.567	17.048	-12.386	-23.634	-0.019

Interaction energy analysis for fragmet #305(A:404:U0Y )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.084 / q_NPA : -0.121

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	0.851	0.913	37.697	-0.030	-0.030	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.050	0.037	34.859	0.006	0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.030	0.010	29.272	0.001	0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.952	0.966	27.243	-0.074	-0.074	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.913	0.970	21.956	0.008	0.008	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.024	0.004	24.018	0.021	0.021	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.026	0.022	19.983	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.009	-0.012	21.477	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.005	21.545	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.014	-0.028	18.309	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.035	19.691	0.020	0.020	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.851	0.914	21.465	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.032	0.020	15.691	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.828	-0.903	16.880	0.404	0.404	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.047	-0.011	17.750	0.035	0.035	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.043	-0.012	17.293	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.023	11.157	-0.070	-0.070	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.006	13.217	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.029	-0.015	10.195	0.149	0.149	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.001	-0.009	9.851	-0.257	-0.257	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.043	0.032	8.809	0.272	0.272	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.033	0.005	8.992	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.012	-0.005	9.227	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.009	-0.019	6.308	0.114	0.114	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.012	0.021	3.320	-0.712	-0.249	0.012	-0.057	-0.419	0.000
26	A	26	THR	0	-0.008	-0.020	5.583	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.057	-0.024	2.874	-0.677	1.247	1.081	-0.684	-2.322	0.003
28	A	28	ASN	0	-0.048	-0.032	6.042	-1.486	-1.486	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.018	0.007	8.416	-0.364	-0.364	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.004	11.477	0.110	0.110	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.020	-0.016	14.352	-0.068	-0.068	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.021	-0.008	17.729	0.020	0.020	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.783	-0.882	20.462	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.871	-0.907	22.716	0.024	0.024	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.019	0.007	17.694	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	-0.004	13.894	0.035	0.035	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.004	0.005	13.287	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.026	0.005	9.041	0.223	0.223	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.049	0.032	4.905	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.834	0.897	7.196	1.279	1.279	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.036	-0.017	2.476	-5.721	-3.899	5.094	-2.558	-4.358	-0.019
42	A	42	VAL	0	0.016	-0.003	5.140	0.138	0.237	-0.001	-0.005	-0.094	0.000
43	A	43	ILE	0	-0.056	-0.032	6.581	0.312	0.312	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.080	-0.029	5.660	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.018	0.001	5.851	0.029	0.029	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.010	-0.043	3.134	-0.758	0.379	0.057	-0.321	-0.874	0.001
47	A	47	GLU	-1	-0.850	-0.922	4.536	1.324	1.454	0.000	-0.023	-0.106	0.000
48	A	48	ASP	-1	-0.799	-0.885	8.044	0.409	0.409	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.031	-0.002	2.685	-5.999	-3.481	0.889	-0.932	-2.476	0.011
50	A	50	LEU	0	-0.007	0.011	6.570	-0.899	-0.899	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.097	-0.051	9.208	-0.446	-0.446	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.017	0.044	8.643	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.016	0.008	11.560	-0.163	-0.163	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.029	-0.031	7.761	0.051	0.051	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.823	-0.901	13.371	-0.231	-0.231	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.839	-0.926	16.995	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.038	-0.028	10.704	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.024	-0.016	13.798	0.017	0.017	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.011	0.022	15.469	0.027	0.027	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.786	0.898	16.493	0.021	0.021	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.871	0.953	11.470	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.012	0.003	16.920	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.047	0.024	17.986	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.045	0.034	18.425	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.018	-0.005	15.322	0.011	0.011	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.023	0.020	11.965	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.025	-0.015	13.563	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.020	0.010	13.393	0.076	0.076	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.031	-0.012	14.855	-0.073	-0.073	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.073	0.036	15.506	0.099	0.099	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.012	17.600	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.020	-0.013	17.897	0.076	0.076	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.026	-0.007	20.185	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.021	-0.003	16.441	0.045	0.045	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.006	-0.001	18.736	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.899	0.950	20.116	-0.073	-0.073	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.017	17.376	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.076	-0.057	20.830	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	0.001	21.709	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.011	0.004	16.940	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.000	0.017	17.714	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.004	0.022	13.951	-0.076	-0.076	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.028	0.030	15.139	0.085	0.085	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.040	-0.019	14.510	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.005	-0.014	9.539	0.106	0.106	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.019	0.017	9.501	-0.333	-0.333	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.020	11.134	0.102	0.102	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.906	0.954	13.186	0.246	0.246	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	-0.018	13.711	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.831	0.913	17.465	0.035	0.035	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.022	0.005	19.618	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.883	-0.944	22.400	0.072	0.072	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.015	24.393	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.037	0.004	23.853	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.021	0.006	20.394	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.019	0.000	23.431	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.857	0.921	21.868	-0.264	-0.264	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.002	0.005	22.912	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.045	-0.005	22.103	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.889	0.913	24.943	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.063	-0.060	21.195	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.956	0.975	22.566	0.037	0.037	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.007	0.011	18.186	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.016	-0.016	19.481	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.847	0.907	15.746	0.486	0.486	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.055	-0.025	17.227	0.037	0.037	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.053	0.018	19.985	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.027	0.010	20.301	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.010	-0.003	21.012	0.027	0.027	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.029	-0.010	21.394	0.034	0.034	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.020	-0.040	20.106	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.007	0.001	13.544	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.014	0.012	17.955	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.010	0.009	11.334	-0.047	-0.047	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.011	13.591	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.055	0.047	9.940	0.100	0.100	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.053	-0.014	8.961	-0.416	-0.416	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.044	0.011	6.027	1.240	1.240	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.007	8.032	-0.427	-0.427	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.034	0.012	9.820	-0.390	-0.390	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.056	-0.015	11.776	-0.302	-0.302	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.015	-0.014	12.131	0.251	0.251	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.076	-0.028	11.654	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	0.001	13.748	-0.138	-0.138	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.008	14.410	0.075	0.075	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.001	-0.004	10.680	-0.131	-0.131	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.004	0.011	16.992	0.022	0.022	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.026	0.002	14.643	0.021	0.021	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.035	0.012	17.222	0.013	0.013	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.029	14.040	-0.059	-0.059	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.716	0.812	16.332	0.274	0.274	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.028	0.007	18.496	-0.037	-0.037	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.039	0.012	17.042	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.005	-0.017	15.818	-0.064	-0.064	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.012	-0.006	12.694	-0.116	-0.116	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.015	-0.008	10.642	0.121	0.121	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.883	0.934	11.994	0.117	0.117	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.018	0.007	10.942	0.072	0.072	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.045	-0.028	11.334	0.020	0.020	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.013	0.009	6.016	0.023	0.023	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.054	0.047	6.479	-0.634	-0.634	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.061	0.021	2.412	-4.552	-0.219	4.365	-2.882	-5.816	-0.019
143	A	143	GLY	0	0.037	0.024	2.115	-8.198	-6.968	3.443	-1.788	-2.885	0.021
144	A	144	SER	0	0.018	0.005	3.328	-3.689	-2.979	0.088	-0.127	-0.670	0.001
146	A	146	GLY	0	0.066	0.014	3.939	-0.719	1.191	0.009	-1.106	-0.813	-0.002
147	A	147	SER	0	-0.040	-0.025	6.871	-0.309	-0.309	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.029	-0.020	8.887	-0.548	-0.548	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.017	-0.022	11.951	0.115	0.115	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.033	-0.038	14.438	-0.053	-0.053	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.002	-0.012	18.087	0.026	0.026	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.050	-0.018	21.772	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.941	-0.957	24.680	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.066	0.027	28.187	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.869	-0.920	28.807	0.040	0.040	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.009	0.004	25.442	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	0.005	20.112	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.007	0.002	21.706	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.078	0.030	16.203	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.016	0.020	16.225	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.030	0.012	8.052	-0.083	-0.083	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.025	0.037	7.782	0.184	0.184	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.029	0.013	4.444	-1.669	-1.330	-0.001	-0.092	-0.247	0.000
164	A	164	HIS	0	-0.011	-0.015	3.593	-0.902	-0.648	0.011	-0.072	-0.193	0.000
165	A	165	MET	0	-0.025	-0.008	2.585	-6.013	-4.227	2.003	-1.724	-2.065	-0.016
166	A	166	GLU	-1	-0.861	-0.907	4.194	0.218	0.323	-0.001	-0.010	-0.094	0.000
167	A	167	LEU	0	-0.018	-0.007	5.947	-0.071	-0.071	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.015	-0.005	9.323	0.106	0.106	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.029	-0.018	11.086	0.061	0.061	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.009	0.013	10.029	0.103	0.103	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.037	-0.003	11.004	0.147	0.147	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.033	-0.030	6.591	-0.190	-0.190	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.040	0.017	7.316	0.353	0.353	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	-0.004	6.973	-0.875	-0.875	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.004	8.829	0.174	0.174	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.702	-0.829	11.274	-0.444	-0.444	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.020	-0.023	13.088	-0.105	-0.105	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.917	-0.934	14.867	-0.235	-0.235	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.012	0.007	12.120	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.010	-0.014	12.783	-0.074	-0.074	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.057	0.023	7.261	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.045	-0.014	12.725	0.222	0.222	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.043	0.010	13.739	-0.120	-0.120	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.057	-0.028	15.800	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.030	-0.003	10.767	0.014	0.014	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.035	0.020	11.365	0.072	0.072	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.707	-0.807	6.674	-1.829	-1.829	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.879	0.929	7.936	0.366	0.366	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.012	0.011	4.807	0.620	0.828	-0.001	-0.005	-0.202	0.000
190	A	190	THR	0	-0.008	-0.014	7.356	0.394	0.394	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.014	-0.012	10.839	-0.207	-0.207	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.025	0.020	9.970	0.062	0.062	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.016	0.015	13.501	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.031	0.022	14.722	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.014	16.404	0.054	0.054	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.003	-0.015	19.529	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.800	-0.874	19.145	-0.277	-0.277	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.043	-0.046	21.069	0.017	0.017	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.013	-0.010	23.328	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.027	-0.003	21.535	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.002	-0.039	26.063	0.014	0.014	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.029	0.013	28.500	0.011	0.011	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.010	-0.011	24.324	0.015	0.015	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.003	0.024	28.311	0.013	0.013	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.009	30.128	0.010	0.010	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.029	30.430	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.027	-0.018	29.522	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.005	31.633	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.002	-0.033	34.987	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.020	0.010	32.935	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.008	0.003	34.905	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.008	0.014	36.294	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.013	-0.003	37.071	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.087	-0.057	35.732	0.008	0.008	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.030	-0.010	38.722	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.838	-0.906	36.970	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.866	0.908	39.597	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.025	-0.010	37.380	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.020	0.011	37.952	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.002	0.016	41.213	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.012	0.016	43.253	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.949	45.627	0.020	0.020	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.049	-0.016	45.293	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.073	0.004	45.064	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.034	-0.033	41.159	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.027	0.023	43.557	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.089	0.041	37.861	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.004	0.008	39.426	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.814	-0.866	40.624	-0.058	-0.058	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.043	0.018	34.343	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.015	-0.006	35.740	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.036	0.002	36.144	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.010	-0.010	36.590	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	0.001	32.715	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.019	0.007	32.300	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.871	0.956	32.390	0.068	0.068	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.010	-0.018	31.987	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.044	-0.010	27.034	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.031	0.008	27.418	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.853	-0.891	26.001	-0.190	-0.190	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.026	0.000	28.911	0.014	0.014	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.020	-0.009	31.613	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.008	-0.034	32.893	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.032	35.494	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.805	-0.880	33.591	-0.093	-0.093	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.026	0.018	29.848	0.009	0.009	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.006	0.007	34.007	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.845	-0.908	37.361	-0.055	-0.055	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.053	-0.025	31.266	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.021	-0.009	33.281	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.029	0.031	36.317	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.021	-0.024	37.392	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.023	0.021	33.889	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.042	-0.021	38.591	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.014	41.386	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.040	-0.014	39.384	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.062	-0.060	40.292	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.019	43.320	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.032	-0.002	42.083	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.064	0.055	42.483	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.050	0.019	37.974	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.010	-0.006	40.047	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.754	-0.835	42.110	-0.034	-0.034	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.018	0.011	37.488	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.053	-0.026	37.837	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.023	38.905	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.013	0.001	40.026	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.005	0.002	33.027	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.826	0.896	36.767	0.048	0.048	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.833	-0.895	38.718	-0.043	-0.043	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.009	0.005	35.743	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.062	-0.019	32.339	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.082	-0.039	35.815	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.063	-0.035	39.064	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.019	0.021	36.064	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.028	-0.017	33.035	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.041	-0.015	37.101	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.010	37.159	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.853	0.938	38.067	0.026	0.026	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.021	0.003	33.779	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.029	-0.002	33.791	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.008	0.003	32.142	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.018	-0.001	31.412	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.021	-0.022	27.783	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.024	0.001	30.102	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.015	25.294	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.001	-0.012	29.473	0.007	0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.764	-0.819	25.087	-0.038	-0.038	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.727	-0.815	23.284	-0.138	-0.138	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.781	-0.873	19.089	-0.157	-0.157	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.051	-0.016	23.171	0.020	0.020	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.042	0.025	24.669	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.042	-0.001	27.314	0.013	0.013	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.014	0.009	28.304	0.008	0.008	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.733	-0.802	25.126	-0.026	-0.026	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.016	-0.002	28.432	0.013	0.013	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.058	0.031	31.526	0.007	0.007	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.905	0.968	26.117	0.009	0.009	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.002	-0.020	28.317	0.010	0.010	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.088	-0.049	31.722	0.006	0.006	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.078	-0.057	34.880	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.030	-0.002	33.753	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.062	-0.036	31.732	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.921	-0.953	30.685	0.054	0.054	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.014	-0.038	23.311	0.002	0.002	0.000	0.000	0.000	0.000
307	A	507	HOH	0	-0.007	-0.008	10.045	0.187	0.187	0.000	0.000	0.000	0.000
308	A	509	HOH	0	-0.060	-0.050	18.551	0.007	0.007	0.000	0.000	0.000	0.000
309	A	515	HOH	0	-0.070	-0.051	18.780	0.009	0.009	0.000	0.000	0.000	0.000
310	A	517	HOH	0	-0.026	-0.030	46.838	0.000	0.000	0.000	0.000	0.000	0.000
311	A	529	HOH	0	-0.049	-0.041	40.541	0.000	0.000	0.000	0.000	0.000	0.000
312	A	533	HOH	0	-0.048	-0.038	46.165	0.000	0.000	0.000	0.000	0.000	0.000
313	A	544	HOH	0	-0.021	-0.035	23.614	0.010	0.010	0.000	0.000	0.000	0.000
314	A	551	HOH	0	-0.043	-0.037	18.523	0.000	0.000	0.000	0.000	0.000	0.000
315	A	553	HOH	0	-0.008	-0.016	16.811	0.025	0.025	0.000	0.000	0.000	0.000
316	A	555	HOH	0	-0.043	-0.049	42.820	0.000	0.000	0.000	0.000	0.000	0.000
317	A	558	HOH	0	0.016	-0.004	22.978	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	559	HOH	0	-0.039	-0.030	5.730	-0.710	-0.710	0.000	0.000	0.000	0.000
319	A	575	HOH	0	-0.006	-0.027	11.819	-0.047	-0.047	0.000	0.000	0.000	0.000
320	A	588	HOH	0	-0.040	-0.048	16.437	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	589	HOH	0	-0.007	-0.006	18.965	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	595	HOH	0	-0.007	-0.013	24.399	0.000	0.000	0.000	0.000	0.000	0.000
323	A	596	HOH	0	-0.025	-0.039	17.130	-0.020	-0.020	0.000	0.000	0.000	0.000
324	A	597	HOH	0	0.004	-0.005	18.259	0.002	0.002	0.000	0.000	0.000	0.000
325	A	600	HOH	0	-0.016	-0.013	15.218	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	603	HOH	0	-0.012	-0.013	46.480	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	604	HOH	0	-0.017	-0.026	11.795	-0.096	-0.096	0.000	0.000	0.000	0.000
328	A	605	HOH	0	-0.018	-0.020	16.730	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	613	HOH	0	-0.022	-0.016	26.519	0.006	0.006	0.000	0.000	0.000	0.000
330	A	615	HOH	0	-0.003	-0.007	39.970	0.002	0.002	0.000	0.000	0.000	0.000
331	A	620	HOH	0	-0.004	-0.013	20.168	0.003	0.003	0.000	0.000	0.000	0.000
332	A	621	HOH	0	-0.011	-0.017	27.199	0.000	0.000	0.000	0.000	0.000	0.000
333	A	626	HOH	0	-0.016	-0.020	18.238	0.014	0.014	0.000	0.000	0.000	0.000
334	A	627	HOH	0	-0.024	-0.034	6.667	-0.221	-0.221	0.000	0.000	0.000	0.000
335	A	633	HOH	0	-0.032	-0.031	13.085	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	636	HOH	0	-0.026	-0.048	27.340	0.001	0.001	0.000	0.000	0.000	0.000
337	A	640	HOH	0	-0.023	-0.022	20.854	0.004	0.004	0.000	0.000	0.000	0.000
338	A	643	HOH	0	-0.030	-0.025	26.894	0.001	0.001	0.000	0.000	0.000	0.000
339	A	645	HOH	0	-0.015	-0.017	44.510	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	657	HOH	0	0.030	0.023	24.928	0.003	0.003	0.000	0.000	0.000	0.000
341	A	677	HOH	0	-0.008	-0.007	24.089	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	678	HOH	0	-0.017	-0.013	26.520	0.004	0.004	0.000	0.000	0.000	0.000
343	A	686	HOH	0	-0.002	-0.007	29.013	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	700	HOH	0	-0.002	-0.018	43.577	0.000	0.000	0.000	0.000	0.000	0.000
345	A	708	HOH	0	0.001	-0.011	42.992	0.000	0.000	0.000	0.000	0.000	0.000
346	A	724	HOH	0	-0.020	-0.018	21.341	0.007	0.007	0.000	0.000	0.000	0.000
347	A	726	HOH	0	-0.004	-0.011	30.129	0.000	0.000	0.000	0.000	0.000	0.000
348	A	830	HOH	0	0.012	0.004	41.995	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:U0Y )