FMO DATABASE

FMODB ID: 7JV1K

Calculation Name: 5RFI-A-Xray143

Preferred Name:

Target Type:

Ligand Name: 1-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ligand 3-letter code: T71

PDB ID: 5RFI

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	363
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4580427.696773
FMO2-HF: Nuclear repulsion	4453608.183657
FMO2-HF: Total energy	-126819.513116
FMO2-MP2: Total energy	-127175.375874

3D Structure

Snapshot

Ligand structure

T71

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.
-56.5273	-35.4175	32.0680	-13.5010	-39.6768	0.0245

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T71 )

Summations of interaction energy for fragment #305(A:404:T71 )

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.
-61.149	-39.204	34.399	-14.662	-41.681	-0.042

Interaction energy analysis for fragmet #305(A:404:T71 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.105 / q_NPA : -0.110

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	0.848	0.912	35.867	-0.099	-0.099	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.059	0.040	32.832	0.009	0.009	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.036	0.011	27.595	-0.005	-0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.950	0.968	25.429	-0.214	-0.214	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.911	0.971	20.234	-0.095	-0.095	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.032	0.000	22.116	0.033	0.033	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.023	18.067	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.010	-0.011	19.575	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.025	0.004	19.847	0.045	0.045	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.019	16.925	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.020	0.026	18.410	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.859	0.914	20.511	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.038	0.027	14.571	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.787	-0.866	16.055	0.515	0.515	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.043	-0.010	17.080	0.050	0.050	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.054	-0.021	16.664	-0.077	-0.077	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.034	0.024	10.487	-0.124	-0.124	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.007	12.757	-0.058	-0.058	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.041	-0.020	9.903	0.231	0.231	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.000	-0.015	9.322	-0.423	-0.423	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.043	0.023	8.335	0.420	0.420	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.047	-0.011	7.436	0.133	0.133	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.009	-0.004	6.564	-0.783	-0.783	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.020	-0.005	3.610	0.458	0.723	0.001	-0.039	-0.227	0.000
25	A	25	THR	0	-0.043	0.002	2.534	-1.568	0.657	1.246	-0.913	-2.558	-0.004
26	A	26	THR	0	0.001	-0.011	4.886	-0.016	0.163	-0.001	-0.013	-0.165	0.000
27	A	27	LEU	0	-0.053	-0.024	3.338	1.327	2.440	0.028	-0.214	-0.927	0.000
28	A	28	ASN	0	-0.057	-0.038	5.476	-2.422	-2.422	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.023	0.004	7.861	-0.549	-0.549	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.011	10.993	0.199	0.199	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.012	0.001	13.917	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.009	-0.001	17.228	0.060	0.060	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.765	-0.870	20.250	-0.221	-0.221	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.866	-0.910	22.413	-0.228	-0.228	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.020	0.009	18.326	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.008	13.705	0.079	0.079	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.029	-0.024	14.197	-0.174	-0.174	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	0.004	9.186	0.308	0.308	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.054	0.033	6.014	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.842	0.907	7.874	2.234	2.234	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.002	-0.009	2.305	-2.884	-0.466	4.302	-1.469	-5.251	0.000
42	A	42	VAL	0	-0.020	-0.010	3.333	-4.202	-2.859	0.072	-0.559	-0.856	-0.005
43	A	43	ILE	0	-0.045	-0.033	5.312	-0.241	-0.063	-0.001	-0.006	-0.170	0.000
44	A	44	CYS	0	-0.092	-0.033	2.657	0.640	1.725	0.236	-0.232	-1.089	0.000
45	A	45	THR	0	0.023	-0.004	2.476	-8.491	-5.528	2.341	-2.280	-3.024	-0.027
46	A	46	SER	0	0.005	-0.030	2.403	-3.208	-0.058	4.002	-1.255	-5.898	-0.001
47	A	47	GLU	-1	-0.875	-0.932	3.788	-1.592	-1.376	0.162	0.598	-0.976	0.002
48	A	48	ASP	-1	-0.802	-0.887	5.373	-2.788	-2.788	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.008	0.013	2.251	-3.284	-2.725	3.793	-0.903	-3.449	0.000
50	A	50	LEU	0	0.013	0.031	5.605	0.079	0.079	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.093	-0.069	8.945	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.025	0.054	6.585	0.051	0.051	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.009	-0.012	9.234	0.049	0.049	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.042	-0.026	5.892	-0.246	-0.246	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.811	-0.899	10.914	-1.128	-1.128	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.770	-0.871	14.270	-0.913	-0.913	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.027	-0.016	7.419	0.073	0.073	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.011	11.154	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.002	0.031	12.543	0.103	0.103	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.802	0.903	12.539	1.190	1.190	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.862	0.956	7.641	2.972	2.972	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.005	-0.009	13.716	0.146	0.146	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.001	0.002	15.608	-0.137	-0.137	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.079	0.056	16.854	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.025	-0.001	12.334	0.063	0.063	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.011	0.009	10.226	-0.186	-0.186	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.007	0.013	12.715	0.162	0.162	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.020	0.013	13.125	0.085	0.085	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.034	-0.012	14.445	-0.100	-0.100	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.071	0.042	14.939	0.157	0.157	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.027	0.013	16.686	-0.062	-0.062	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.025	-0.019	17.588	0.073	0.073	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	0.007	20.161	-0.054	-0.054	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.002	0.015	16.295	0.114	0.114	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.003	0.000	17.980	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.853	0.920	19.644	0.141	0.141	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.023	0.025	16.700	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.031	-0.026	20.054	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.006	0.007	20.625	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.840	0.908	15.185	0.933	0.933	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.010	0.008	16.948	0.038	0.038	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.004	0.018	12.524	-0.187	-0.187	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.010	0.001	15.118	0.140	0.140	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.041	-0.024	15.277	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.061	-0.036	10.245	0.046	0.046	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.016	0.019	10.315	-0.429	-0.429	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.034	-0.025	10.077	0.077	0.077	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.907	0.956	13.185	0.768	0.768	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.009	-0.022	12.971	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.851	0.941	17.178	0.386	0.386	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.036	0.016	19.019	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.808	-0.881	21.805	-0.154	-0.154	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.041	-0.017	23.843	0.025	0.025	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.039	0.005	23.356	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.024	0.011	19.874	0.046	0.046	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.016	-0.002	22.936	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.857	0.923	21.168	-0.250	-0.250	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.011	0.010	22.345	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.049	-0.007	21.157	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.901	0.920	24.262	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.055	-0.055	21.075	0.009	0.009	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.839	0.901	22.236	0.125	0.125	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.003	0.006	18.265	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.017	0.003	19.515	0.016	0.016	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.836	0.896	16.804	0.774	0.774	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.038	-0.018	16.526	0.059	0.059	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.051	0.015	20.126	-0.069	-0.069	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.008	0.003	20.150	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.020	0.000	20.755	0.035	0.035	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.039	-0.016	21.032	0.058	0.058	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.039	-0.050	19.032	-0.042	-0.042	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.008	0.001	12.236	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.017	0.022	16.060	0.030	0.030	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.021	0.015	9.278	-0.093	-0.093	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.011	11.964	0.073	0.073	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.049	8.350	0.048	0.048	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.048	-0.006	7.845	-0.416	-0.416	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.043	0.011	5.590	1.323	1.323	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.005	-0.004	7.226	-0.330	-0.330	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.047	0.024	8.897	-0.626	-0.626	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.065	-0.019	10.841	-0.482	-0.482	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.021	11.423	0.351	0.351	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.071	-0.028	10.627	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	-0.001	12.490	-0.150	-0.150	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.013	12.926	0.041	0.041	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.006	0.004	8.684	-0.132	-0.132	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.001	0.003	15.049	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.025	0.001	13.066	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.035	0.013	15.712	0.019	0.019	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.013	0.032	13.843	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.735	0.821	16.034	0.259	0.259	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.023	0.003	18.290	-0.067	-0.067	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.038	0.015	17.006	-0.075	-0.075	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.013	-0.030	16.126	-0.076	-0.076	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.024	-0.014	12.618	-0.157	-0.157	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.018	-0.016	9.573	0.134	0.134	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.857	0.921	11.517	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.009	9.469	0.082	0.082	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.034	-0.021	9.199	0.181	0.181	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.007	0.006	3.842	-0.167	-0.028	0.000	-0.043	-0.096	0.000
141	A	141	LEU	0	0.064	0.050	5.315	-0.643	-0.500	-0.001	-0.019	-0.122	0.000
142	A	142	ASN	0	0.055	0.018	2.273	-10.175	-6.016	4.944	-3.143	-5.960	-0.008
143	A	143	GLY	0	0.039	0.020	1.918	-7.139	-10.121	9.004	-2.721	-3.302	0.030
144	A	144	SER	0	-0.017	-0.022	2.716	-7.058	-4.954	1.399	-0.740	-2.762	-0.009
146	A	146	GLY	0	0.030	0.006	3.197	3.383	2.838	0.125	1.281	-0.860	0.000
147	A	147	SER	0	-0.041	-0.020	5.810	-0.067	-0.067	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.024	-0.021	7.628	-0.752	-0.752	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.026	10.672	0.169	0.169	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.039	13.077	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.008	-0.028	16.749	0.061	0.061	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.033	-0.011	20.364	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.814	-0.896	23.193	-0.094	-0.094	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.046	0.022	26.795	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.864	-0.919	27.310	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.009	0.023	24.616	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.006	18.845	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.013	0.014	20.903	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.050	0.018	15.210	0.017	0.017	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.000	0.020	15.473	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.043	0.009	7.539	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.045	8.393	0.222	0.222	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.029	0.017	2.697	-1.567	-0.813	0.379	-0.336	-0.797	-0.002
164	A	164	HIS	0	0.001	-0.007	4.958	-1.087	-0.948	-0.001	-0.040	-0.099	0.000
165	A	165	MET	0	-0.032	0.014	3.421	-6.566	-5.477	0.042	-0.439	-0.692	-0.002
166	A	166	GLU	-1	-0.853	-0.911	4.665	1.044	1.249	-0.001	-0.013	-0.190	0.000
167	A	167	LEU	0	-0.023	0.000	6.087	0.417	0.417	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.016	-0.004	9.522	0.209	0.209	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.019	-0.011	10.935	0.107	0.107	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.002	0.010	9.835	0.055	0.055	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.044	-0.009	10.735	0.066	0.066	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.037	-0.032	6.065	-0.321	-0.321	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.049	0.022	7.505	0.495	0.495	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.004	7.334	-1.144	-1.144	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.042	-0.013	9.419	0.243	0.243	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.745	-0.851	12.271	-0.798	-0.798	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.018	-0.021	13.605	-0.169	-0.169	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.901	-0.929	15.637	-0.549	-0.549	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.014	0.011	13.496	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.032	-0.027	13.847	-0.110	-0.110	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.037	0.006	7.997	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.052	-0.014	13.445	0.287	0.287	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.050	0.014	14.376	-0.114	-0.114	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.055	-0.027	16.169	-0.052	-0.052	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.036	-0.010	10.913	0.020	0.020	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.025	0.009	11.087	0.011	0.011	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.697	-0.788	6.481	-2.792	-2.792	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.896	0.951	7.075	0.447	0.447	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.004	-0.004	4.993	0.542	0.752	-0.001	-0.004	-0.205	0.000
190	A	190	THR	0	-0.018	-0.020	7.388	0.196	0.196	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.007	0.001	11.102	0.055	0.055	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.002	-0.006	9.724	-0.144	-0.144	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.011	0.015	13.054	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.043	0.026	14.824	-0.078	-0.078	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.018	0.018	16.452	0.078	0.078	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.012	-0.010	19.501	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.813	-0.879	19.013	-0.207	-0.207	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.028	20.824	0.032	0.032	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.020	-0.012	22.900	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	-0.004	21.166	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.006	-0.031	25.680	0.021	0.021	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.020	0.010	28.033	0.015	0.015	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.003	-0.018	23.504	0.014	0.014	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.018	27.473	0.019	0.019	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.004	0.000	29.186	0.015	0.015	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.018	29.210	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.031	-0.021	28.122	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.003	0.001	30.230	0.013	0.013	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.005	-0.030	33.679	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.027	0.015	31.263	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.004	-0.003	33.234	0.010	0.010	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.008	0.016	34.615	0.006	0.006	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.002	0.004	35.407	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.102	-0.062	33.888	0.009	0.009	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.026	-0.008	36.796	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.801	-0.873	35.060	0.097	0.097	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.859	0.899	37.874	-0.057	-0.057	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.028	-0.006	35.943	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.022	0.013	36.390	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.015	0.030	39.969	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.009	-0.003	42.211	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.926	0.954	44.950	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.027	-0.001	44.576	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.043	-0.017	44.481	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.027	-0.037	40.632	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.038	0.023	43.164	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.072	0.031	37.635	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.016	0.001	39.096	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.803	-0.870	40.510	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.046	0.021	33.821	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.020	-0.002	35.517	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.047	-0.003	36.032	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.001	-0.005	35.977	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.009	-0.002	32.413	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.014	0.010	31.954	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.899	0.977	32.218	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.053	-0.053	31.227	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.046	-0.014	26.842	0.013	0.013	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.027	0.015	27.037	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.862	-0.905	25.680	-0.196	-0.196	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.027	-0.003	28.788	0.018	0.018	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	0.002	31.806	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.003	33.019	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.030	35.461	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.842	-0.915	33.638	-0.125	-0.125	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.019	-0.002	29.866	0.017	0.017	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.008	0.003	33.603	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.847	-0.902	37.039	-0.067	-0.067	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.050	-0.028	30.722	0.007	0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.032	-0.014	32.372	0.008	0.008	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.052	0.041	35.388	0.010	0.010	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.038	-0.030	36.202	0.008	0.008	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.019	0.018	32.546	0.007	0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.019	37.263	0.007	0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.017	-0.014	40.218	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.040	-0.011	37.885	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.061	-0.057	38.786	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.009	0.018	41.805	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.039	-0.005	40.793	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.067	0.048	41.416	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.052	0.019	37.227	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	-0.008	39.239	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.765	-0.833	41.534	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.007	0.017	36.532	0.007	0.007	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.034	37.210	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.038	0.032	38.282	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.011	0.005	38.897	0.007	0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.006	-0.007	32.236	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.844	0.933	35.968	0.013	0.013	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.810	-0.892	38.053	0.020	0.020	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.016	-0.004	34.586	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.036	-0.006	31.539	0.008	0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.036	-0.013	34.976	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.087	-0.046	38.199	0.006	0.006	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.018	0.019	34.968	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.024	-0.016	31.401	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.035	-0.015	36.002	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.031	0.017	35.912	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.871	0.966	36.706	-0.068	-0.068	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.000	-0.012	32.188	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.005	0.008	32.193	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.008	0.008	30.279	0.005	0.005	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.026	-0.001	29.433	0.008	0.008	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.021	-0.028	26.203	0.021	0.021	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.018	0.002	28.482	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.041	-0.008	24.025	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.002	-0.018	28.448	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.772	-0.835	23.597	0.097	0.097	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.721	-0.816	22.510	-0.086	-0.086	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.777	-0.871	17.814	-0.147	-0.147	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.037	-0.011	21.980	0.022	0.022	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.026	0.013	23.625	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.042	-0.002	26.232	0.019	0.019	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.025	0.015	27.274	0.012	0.012	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.700	-0.774	23.642	-0.026	-0.026	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.001	0.003	26.867	0.020	0.020	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.042	0.023	29.961	0.011	0.011	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.882	0.940	24.452	0.016	0.016	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.015	-0.029	26.143	0.019	0.019	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.081	-0.046	29.915	0.012	0.012	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.032	-0.013	33.268	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.042	0.001	32.148	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.060	-0.033	30.339	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.926	-0.957	28.982	0.054	0.054	0.000	0.000	0.000	0.000
306	A	503	HOH	0	-0.022	-0.040	22.097	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	516	HOH	0	-0.060	-0.048	15.892	0.008	0.008	0.000	0.000	0.000	0.000
308	A	531	HOH	0	0.014	0.007	26.736	0.009	0.009	0.000	0.000	0.000	0.000
309	A	532	HOH	0	-0.028	-0.033	45.661	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	533	HOH	0	-0.007	-0.023	15.310	-0.041	-0.041	0.000	0.000	0.000	0.000
311	A	537	HOH	0	-0.008	-0.015	22.977	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	538	HOH	0	-0.021	-0.012	20.708	0.003	0.003	0.000	0.000	0.000	0.000
313	A	539	HOH	0	-0.046	-0.037	45.674	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	541	HOH	0	-0.007	-0.002	21.534	-0.026	-0.026	0.000	0.000	0.000	0.000
315	A	544	HOH	0	-0.002	-0.006	17.260	0.017	0.017	0.000	0.000	0.000	0.000
316	A	548	HOH	0	-0.026	-0.025	30.274	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	549	HOH	0	-0.012	-0.007	43.428	0.001	0.001	0.000	0.000	0.000	0.000
318	A	551	HOH	0	0.013	0.002	17.215	0.035	0.035	0.000	0.000	0.000	0.000
319	A	556	HOH	0	-0.022	-0.023	39.959	0.000	0.000	0.000	0.000	0.000	0.000
320	A	562	HOH	0	-0.010	-0.026	18.329	0.010	0.010	0.000	0.000	0.000	0.000
321	A	563	HOH	0	-0.026	-0.013	40.075	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	569	HOH	0	-0.028	-0.039	22.128	0.012	0.012	0.000	0.000	0.000	0.000
323	A	575	HOH	0	-0.001	-0.010	27.220	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	576	HOH	0	-0.036	-0.045	15.616	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	581	HOH	0	-0.008	-0.029	10.527	-0.082	-0.082	0.000	0.000	0.000	0.000
326	A	585	HOH	0	-0.018	-0.001	35.943	0.000	0.000	0.000	0.000	0.000	0.000
327	A	587	HOH	0	-0.054	-0.055	25.436	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	588	HOH	0	0.016	0.004	15.540	0.033	0.033	0.000	0.000	0.000	0.000
329	A	590	HOH	0	-0.010	-0.008	8.361	0.232	0.232	0.000	0.000	0.000	0.000
330	A	596	HOH	0	-0.048	-0.027	17.823	0.042	0.042	0.000	0.000	0.000	0.000
331	A	598	HOH	0	-0.063	-0.059	42.051	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	600	HOH	0	-0.021	-0.013	12.450	0.055	0.055	0.000	0.000	0.000	0.000
333	A	601	HOH	0	-0.003	-0.022	19.925	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	602	HOH	0	-0.031	-0.026	26.441	0.007	0.007	0.000	0.000	0.000	0.000
335	A	612	HOH	0	-0.025	-0.046	26.128	0.000	0.000	0.000	0.000	0.000	0.000
336	A	620	HOH	0	-0.008	-0.012	22.416	0.005	0.005	0.000	0.000	0.000	0.000
337	A	625	HOH	0	0.020	0.004	17.738	-0.018	-0.018	0.000	0.000	0.000	0.000
338	A	626	HOH	0	-0.051	-0.047	36.630	0.000	0.000	0.000	0.000	0.000	0.000
339	A	627	HOH	0	-0.018	-0.019	22.111	-0.019	-0.019	0.000	0.000	0.000	0.000
340	A	628	HOH	0	-0.018	-0.025	12.181	-0.133	-0.133	0.000	0.000	0.000	0.000
341	A	637	HOH	0	-0.033	-0.032	39.293	0.003	0.003	0.000	0.000	0.000	0.000
342	A	641	HOH	0	-0.014	-0.023	19.781	0.027	0.027	0.000	0.000	0.000	0.000
343	A	644	HOH	0	-0.018	-0.022	18.009	0.012	0.012	0.000	0.000	0.000	0.000
344	A	646	HOH	0	-0.015	-0.015	45.879	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	654	HOH	0	0.006	-0.004	43.483	0.001	0.001	0.000	0.000	0.000	0.000
346	A	657	HOH	0	-0.063	-0.045	20.360	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	667	HOH	0	-0.029	-0.027	7.149	-0.054	-0.054	0.000	0.000	0.000	0.000
348	A	670	HOH	0	-0.016	-0.013	24.588	0.004	0.004	0.000	0.000	0.000	0.000
349	A	674	HOH	0	-0.040	-0.033	18.290	0.004	0.004	0.000	0.000	0.000	0.000
350	A	679	HOH	0	-0.026	-0.025	16.617	0.019	0.019	0.000	0.000	0.000	0.000
351	A	692	HOH	0	0.031	0.017	42.745	0.001	0.001	0.000	0.000	0.000	0.000
352	A	695	HOH	0	0.040	0.023	19.606	-0.024	-0.024	0.000	0.000	0.000	0.000
353	A	697	HOH	0	0.048	0.027	15.344	0.004	0.004	0.000	0.000	0.000	0.000
354	A	706	HOH	0	0.013	-0.001	29.544	0.003	0.003	0.000	0.000	0.000	0.000
355	A	710	HOH	0	-0.027	-0.026	20.217	0.012	0.012	0.000	0.000	0.000	0.000
356	A	711	HOH	0	0.009	-0.005	28.015	0.005	0.005	0.000	0.000	0.000	0.000
357	A	718	HOH	0	-0.005	-0.034	10.799	0.108	0.108	0.000	0.000	0.000	0.000
358	A	725	HOH	0	-0.007	-0.010	23.392	0.014	0.014	0.000	0.000	0.000	0.000
359	A	731	HOH	0	-0.034	-0.032	38.029	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	733	HOH	0	0.022	0.003	43.217	0.001	0.001	0.000	0.000	0.000	0.000
361	A	736	HOH	0	-0.011	-0.010	19.709	0.011	0.011	0.000	0.000	0.000	0.000
362	A	739	HOH	0	-0.011	-0.042	2.584	-4.872	-4.036	2.329	-1.160	-2.006	-0.016
363	A	812	HOH	0	0.030	0.022	26.044	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T71 )