FMO DATABASE

FMODB ID: 1JLVZ

Calculation Name: 5REK-A-Xray109

Preferred Name:

Target Type:

Ligand Name: 1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ligand 3-letter code: T1Y

PDB ID: 5REK

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	349
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4518279.764154
FMO2-HF: Nuclear repulsion	4392504.734628
FMO2-HF: Total energy	-125775.029527
FMO2-MP2: Total energy	-126127.890794

3D Structure

Snapshot

Ligand structure

T1Y

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-37.482	-31.046	31.923	-11.602	-26.760	-0.006

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T1Y )

Summations of interaction energy for fragment #305(A:404:T1Y )

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.
-37.482	-31.046	31.923	-11.602	-26.76	0.006

Interaction energy analysis for fragmet #305(A:404:T1Y )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.085 / 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	0.852	0.911	37.842	-0.020	-0.020	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.056	0.042	34.994	0.005	0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.033	0.011	29.970	0.001	0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.943	0.960	27.040	-0.063	-0.063	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.902	0.960	22.468	-0.014	-0.014	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.041	-0.005	24.187	0.020	0.020	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.024	19.968	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.018	21.480	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.036	0.012	21.498	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.010	-0.029	17.885	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.035	19.286	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.940	0.949	20.954	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.021	0.018	15.377	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.825	-0.892	16.341	0.348	0.348	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.072	-0.024	17.115	0.026	0.026	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.037	-0.018	16.855	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.053	0.023	10.660	-0.068	-0.068	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.007	11.946	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.016	0.001	8.089	0.109	0.109	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.009	-0.017	7.727	-0.098	-0.098	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.039	0.005	6.469	-0.271	-0.271	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.054	-0.013	7.198	-0.261	-0.261	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.017	-0.005	7.515	0.501	0.501	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.011	-0.011	4.922	-1.220	-1.233	-0.001	-0.010	0.025	0.000
25	A	25	THR	0	-0.006	0.029	2.643	0.832	4.134	1.619	-1.175	-3.747	0.007
26	A	26	THR	0	0.019	0.007	3.317	-3.793	-2.900	0.020	-0.179	-0.734	0.001
27	A	27	LEU	0	-0.062	-0.030	2.535	-7.158	-3.769	2.151	-1.720	-3.820	-0.019
28	A	28	ASN	0	-0.036	-0.009	4.144	-1.257	-0.988	0.005	-0.042	-0.232	0.000
29	A	29	GLY	0	0.018	0.005	7.462	-0.487	-0.487	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.003	0.000	10.678	0.163	0.163	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.017	13.916	-0.065	-0.065	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.016	0.001	16.980	0.032	0.032	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.781	-0.877	20.251	-0.053	-0.053	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.869	-0.906	21.679	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.010	-0.010	17.593	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.003	-0.004	12.657	0.032	0.032	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.004	0.005	13.405	-0.085	-0.085	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	0.002	8.405	0.252	0.252	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.047	0.032	4.887	0.196	0.196	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.810	0.882	7.289	1.363	1.363	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.007	-0.006	2.271	-6.418	-5.989	6.909	-3.814	-3.524	-0.027
42	A	42	VAL	0	-0.027	-0.011	4.428	-0.469	-0.216	-0.001	-0.013	-0.238	0.000
43	A	43	ILE	0	-0.051	-0.041	5.437	1.191	1.191	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.095	-0.033	6.036	0.449	0.449	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.025	0.025	5.567	0.614	0.854	-0.001	-0.005	-0.234	0.000
46	A	46	SER	0	-0.012	-0.019	3.835	-1.701	-1.240	0.002	-0.091	-0.373	0.000
47	A	47	GLU	-1	-0.834	-0.932	5.420	1.080	1.103	-0.001	-0.003	-0.019	0.000
48	A	48	ASP	-1	-0.822	-0.914	8.580	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.034	-0.010	4.850	-0.437	-0.437	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.016	0.030	8.187	-0.276	-0.276	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.090	-0.036	11.426	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.027	0.056	9.867	0.162	0.162	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.037	0.022	12.585	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.040	-0.036	8.687	0.025	0.025	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.852	-0.923	13.791	-0.311	-0.311	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.887	-0.945	17.221	-0.157	-0.157	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.060	-0.041	10.850	0.066	0.066	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.040	-0.021	13.189	0.114	0.114	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.003	0.017	15.120	0.078	0.078	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.871	0.941	15.833	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.900	0.971	11.198	-0.475	-0.475	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.026	-0.030	15.957	-0.065	-0.065	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.043	0.031	16.656	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.074	0.057	16.666	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.027	-0.008	13.944	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.003	0.003	10.800	0.110	0.110	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.017	-0.008	11.536	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.024	11.107	0.016	0.016	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.007	0.026	12.631	0.015	0.015	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.060	0.030	13.601	0.037	0.037	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.017	0.004	15.584	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.015	-0.021	15.827	0.054	0.054	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.029	0.005	18.316	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.018	-0.009	14.034	0.016	0.016	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.002	-0.005	16.429	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.957	0.989	17.736	-0.128	-0.128	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.036	0.026	15.383	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.052	-0.038	18.802	0.017	0.017	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.041	-0.016	20.096	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.887	0.929	15.936	0.103	0.103	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.004	0.005	17.270	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.019	0.037	14.032	-0.113	-0.113	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.013	0.011	15.309	0.095	0.095	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.038	-0.022	15.001	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.007	0.008	10.194	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.018	0.024	9.973	-0.383	-0.383	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.016	10.257	0.152	0.152	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.909	0.964	13.047	0.334	0.334	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.013	-0.027	11.787	0.035	0.035	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.943	0.994	16.269	0.068	0.068	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.022	0.012	17.377	0.023	0.023	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.881	-0.942	20.253	0.089	0.089	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.032	-0.021	22.334	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	-0.002	22.117	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.002	-0.024	19.589	0.027	0.027	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.017	0.006	22.395	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.881	0.942	21.038	-0.214	-0.214	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.008	-0.003	22.406	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.065	-0.009	21.686	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.921	0.942	24.617	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.064	-0.059	21.762	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.954	0.971	23.159	0.068	0.068	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.018	0.019	18.388	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.004	-0.009	20.333	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.851	0.905	16.904	0.506	0.506	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.058	-0.028	18.273	0.034	0.034	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.043	0.010	21.272	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.031	0.008	21.665	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.004	-0.008	22.468	0.020	0.020	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.044	-0.020	22.542	0.031	0.031	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.035	-0.047	21.227	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.012	-0.008	14.550	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.010	0.015	18.098	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.014	11.416	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.006	0.013	13.316	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.047	0.035	9.704	0.112	0.112	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.038	0.004	8.576	-0.455	-0.455	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.024	0.021	5.642	1.284	1.284	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.037	-0.029	6.257	-0.553	-0.553	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.050	0.021	8.031	-0.241	-0.241	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.023	10.308	-0.222	-0.222	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.026	-0.016	11.426	0.229	0.229	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.051	-0.022	11.174	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.009	-0.001	13.388	-0.126	-0.126	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.012	14.139	0.085	0.085	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.009	10.847	-0.118	-0.118	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.020	0.023	17.121	0.028	0.028	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.016	0.007	15.506	0.031	0.031	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.018	0.004	18.206	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.010	0.034	15.381	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.722	0.844	17.719	0.225	0.225	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.028	0.007	19.975	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.024	0.025	18.590	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.001	-0.021	17.239	-0.067	-0.067	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.025	-0.015	14.204	-0.093	-0.093	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.001	-0.007	11.599	0.089	0.089	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.905	0.947	13.487	0.127	0.127	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.026	0.013	12.026	0.044	0.044	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.029	-0.030	11.534	-0.109	-0.109	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.034	-0.030	6.221	0.043	0.043	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.059	0.047	6.616	-0.534	-0.534	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.031	0.009	2.334	-1.317	1.559	6.242	-2.410	-6.709	0.010
143	A	143	GLY	0	0.003	-0.006	1.873	-8.465	-13.149	14.350	-5.046	-4.620	0.036
144	A	144	SER	0	0.029	0.011	2.768	0.133	-2.989	0.605	3.860	-1.342	0.001
146	A	146	GLY	0	0.062	0.003	3.750	-0.552	0.799	0.014	-0.610	-0.756	-0.001
147	A	147	SER	0	-0.051	-0.037	6.636	-0.248	-0.248	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.016	-0.014	8.652	-0.458	-0.458	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.020	-0.019	12.060	0.116	0.116	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.038	14.941	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.013	-0.012	18.452	0.029	0.029	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.047	-0.019	22.136	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.939	-0.952	24.731	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.061	0.026	28.398	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.891	-0.951	28.153	0.024	0.024	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.060	-0.018	25.759	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.013	-0.005	19.838	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.014	-0.003	22.322	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.066	0.030	16.345	0.012	0.012	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.005	0.024	17.160	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.038	0.012	9.246	-0.119	-0.119	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.037	0.048	8.357	0.077	0.077	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.035	0.024	5.035	-1.048	-0.878	-0.001	-0.026	-0.144	0.000
164	A	164	HIS	0	-0.049	-0.017	4.670	-0.956	-0.888	-0.001	-0.018	-0.049	0.000
165	A	165	MET	0	0.023	0.014	3.871	-4.080	-3.665	0.012	-0.272	-0.156	-0.002
166	A	166	GLU	-1	-0.864	-0.923	5.622	0.610	0.610	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.031	-0.011	7.305	-0.216	-0.216	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.002	-0.014	10.632	0.141	0.141	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.035	-0.017	12.583	0.065	0.065	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.028	0.026	11.257	0.086	0.086	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.040	-0.002	12.252	0.131	0.131	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.043	-0.025	7.934	-0.181	-0.181	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.047	0.018	8.833	0.189	0.189	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.025	-0.004	8.440	-0.556	-0.556	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.051	-0.022	10.119	0.081	0.081	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.722	-0.847	12.355	-0.458	-0.458	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.022	-0.030	13.654	-0.121	-0.121	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.961	-0.964	15.486	-0.306	-0.306	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.008	0.004	12.929	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.032	-0.016	13.485	-0.098	-0.098	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.043	0.009	8.415	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.057	-0.017	13.987	0.181	0.181	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.036	-0.001	15.193	-0.092	-0.092	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.049	-0.023	16.834	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.030	-0.001	12.081	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.025	0.013	12.366	0.054	0.054	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.721	-0.810	7.533	-2.126	-2.126	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.869	0.901	8.973	0.833	0.833	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.004	0.000	7.491	-0.225	-0.225	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.008	-0.014	9.960	0.400	0.400	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.010	-0.008	12.890	-0.103	-0.103	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.003	0.002	11.109	0.132	0.132	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.009	0.015	14.569	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.035	0.023	16.240	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.001	0.002	17.806	0.040	0.040	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.003	-0.013	21.013	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.818	-0.898	20.152	-0.258	-0.258	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.044	-0.058	22.515	0.018	0.018	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.000	-0.003	24.722	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.044	-0.010	23.084	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.022	-0.023	27.532	0.014	0.014	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.006	29.864	0.011	0.011	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.011	-0.019	25.757	0.012	0.012	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.005	0.023	29.691	0.013	0.013	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.016	-0.012	31.466	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.020	31.679	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.037	-0.022	30.586	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.011	0.005	32.825	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.035	36.261	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.039	0.019	33.826	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.003	0.012	35.769	0.006	0.006	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.010	0.012	37.170	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.030	-0.010	37.847	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.103	-0.072	36.167	0.007	0.007	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.037	-0.015	39.243	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.805	-0.883	37.546	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.880	0.913	40.480	0.010	0.010	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.036	-0.020	38.505	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.011	-0.008	39.030	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.011	0.009	42.420	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.012	0.020	44.400	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.911	0.943	47.008	0.029	0.029	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.038	-0.011	46.462	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.071	0.006	46.493	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.062	-0.042	42.690	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.034	0.026	45.007	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.098	0.041	39.362	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.035	-0.025	40.857	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.786	-0.861	42.117	-0.072	-0.072	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.028	0.010	35.792	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.019	0.003	37.003	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.025	0.007	37.538	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.009	-0.007	37.914	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	-0.001	34.188	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.019	0.002	33.756	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.878	0.954	33.793	0.080	0.080	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.020	-0.019	33.327	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.052	-0.012	28.375	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.035	0.012	28.821	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.883	-0.895	27.503	-0.203	-0.203	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.004	0.003	30.406	0.014	0.014	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.007	0.000	33.066	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.033	0.002	34.365	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.029	-0.012	36.905	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.836	-0.909	35.042	-0.102	-0.102	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.022	-0.006	30.902	0.010	0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.013	-0.011	35.350	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.845	-0.913	38.546	-0.066	-0.066	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.053	-0.026	32.505	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.019	34.609	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.049	0.038	37.563	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.031	-0.026	38.430	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.024	0.022	35.058	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.025	-0.001	39.758	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.013	42.641	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.013	40.231	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.069	-0.059	41.230	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.021	0.023	44.316	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.018	0.001	43.360	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.065	0.040	43.844	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.064	0.027	39.449	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.030	-0.025	41.458	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.814	-0.895	43.566	-0.045	-0.045	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.017	38.834	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.054	-0.027	39.258	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.018	0.022	40.331	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.015	-0.008	41.303	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.015	-0.002	34.441	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.868	0.915	38.137	0.060	0.060	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.890	-0.962	40.115	-0.054	-0.054	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.040	-0.009	36.944	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.063	-0.020	33.846	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.076	-0.034	37.114	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.039	-0.018	40.363	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.008	0.015	37.257	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.026	-0.011	34.857	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.040	-0.024	38.220	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.019	0.008	38.139	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.899	0.980	38.956	0.035	0.035	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.005	-0.009	34.897	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.029	-0.003	34.788	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.002	0.004	32.710	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.015	0.002	31.930	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.033	-0.019	29.150	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	-0.002	31.152	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.047	-0.012	26.278	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.008	-0.009	30.700	0.007	0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.767	-0.844	26.166	-0.034	-0.034	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.720	-0.821	24.693	-0.123	-0.123	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.816	-0.906	20.280	-0.103	-0.103	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.031	-0.009	24.447	0.021	0.021	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.045	0.040	25.926	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.048	-0.001	28.533	0.011	0.011	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.011	29.559	0.007	0.007	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.782	-0.836	25.947	-0.023	-0.023	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.008	0.000	29.126	0.011	0.011	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.041	0.018	32.233	0.007	0.007	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.925	0.960	26.920	0.016	0.016	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.029	0.007	28.849	0.010	0.010	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.086	-0.048	31.958	0.005	0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.092	-0.030	35.299	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.004	0.006	33.834	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.061	-0.037	31.712	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.928	-0.957	30.409	0.038	0.038	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.008	-0.035	24.918	0.004	0.004	0.000	0.000	0.000	0.000
307	A	523	HOH	0	-0.047	-0.034	47.605	0.000	0.000	0.000	0.000	0.000	0.000
308	A	524	HOH	0	-0.068	-0.064	24.045	0.001	0.001	0.000	0.000	0.000	0.000
309	A	528	HOH	0	-0.039	-0.029	20.612	0.013	0.013	0.000	0.000	0.000	0.000
310	A	540	HOH	0	-0.020	-0.018	15.504	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	554	HOH	0	-0.040	-0.026	3.717	-0.441	-0.325	0.000	-0.028	-0.088	0.000
312	A	558	HOH	0	-0.063	-0.046	18.484	0.016	0.016	0.000	0.000	0.000	0.000
313	A	568	HOH	0	-0.003	-0.024	11.475	-0.053	-0.053	0.000	0.000	0.000	0.000
314	A	570	HOH	0	0.013	-0.007	21.051	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	573	HOH	0	-0.036	-0.037	17.707	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	586	HOH	0	-0.006	-0.011	24.742	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	588	HOH	0	-0.006	-0.008	18.324	0.024	0.024	0.000	0.000	0.000	0.000
318	A	596	HOH	0	-0.021	-0.044	28.652	0.001	0.001	0.000	0.000	0.000	0.000
319	A	599	HOH	0	-0.018	-0.030	24.432	0.009	0.009	0.000	0.000	0.000	0.000
320	A	600	HOH	0	-0.015	-0.022	13.260	-0.062	-0.062	0.000	0.000	0.000	0.000
321	A	604	HOH	0	-0.005	-0.001	17.121	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	606	HOH	0	0.014	0.004	15.991	0.025	0.025	0.000	0.000	0.000	0.000
323	A	609	HOH	0	-0.018	-0.016	18.379	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	615	HOH	0	0.000	-0.008	20.918	0.004	0.004	0.000	0.000	0.000	0.000
325	A	622	HOH	0	-0.003	-0.005	29.762	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	636	HOH	0	-0.030	-0.033	7.165	-0.241	-0.241	0.000	0.000	0.000	0.000
327	A	637	HOH	0	0.028	0.008	12.153	-0.020	-0.020	0.000	0.000	0.000	0.000
328	A	638	HOH	0	-0.019	-0.029	17.957	-0.022	-0.022	0.000	0.000	0.000	0.000
329	A	639	HOH	0	0.006	-0.003	13.982	0.036	0.036	0.000	0.000	0.000	0.000
330	A	646	HOH	0	-0.025	-0.025	41.268	0.002	0.002	0.000	0.000	0.000	0.000
331	A	647	HOH	0	-0.016	-0.018	22.680	0.003	0.003	0.000	0.000	0.000	0.000
332	A	650	HOH	0	-0.006	-0.011	18.142	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	651	HOH	0	-0.026	-0.023	38.442	0.002	0.002	0.000	0.000	0.000	0.000
334	A	666	HOH	0	-0.011	-0.010	47.904	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	680	HOH	0	0.005	-0.003	14.811	0.002	0.002	0.000	0.000	0.000	0.000
336	A	683	HOH	0	-0.013	-0.014	20.181	0.001	0.001	0.000	0.000	0.000	0.000
337	A	684	HOH	0	-0.035	-0.029	10.110	0.027	0.027	0.000	0.000	0.000	0.000
338	A	687	HOH	0	-0.007	0.002	26.565	0.001	0.001	0.000	0.000	0.000	0.000
339	A	689	HOH	0	0.010	0.008	45.141	0.000	0.000	0.000	0.000	0.000	0.000
340	A	693	HOH	0	0.034	0.019	44.971	0.000	0.000	0.000	0.000	0.000	0.000
341	A	694	HOH	0	-0.012	-0.006	20.664	0.011	0.011	0.000	0.000	0.000	0.000
342	A	696	HOH	0	-0.002	-0.010	27.028	0.002	0.002	0.000	0.000	0.000	0.000
343	A	697	HOH	0	0.042	0.023	20.934	0.001	0.001	0.000	0.000	0.000	0.000
344	A	700	HOH	0	0.005	-0.032	12.019	0.065	0.065	0.000	0.000	0.000	0.000
345	A	708	HOH	0	0.009	0.001	29.957	0.004	0.004	0.000	0.000	0.000	0.000
346	A	721	HOH	0	-0.035	-0.029	40.270	0.000	0.000	0.000	0.000	0.000	0.000
347	A	751	HOH	0	0.010	0.003	21.042	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	788	HOH	0	0.032	0.020	27.901	0.007	0.007	0.000	0.000	0.000	0.000
349	A	798	HOH	0	-0.006	-0.005	21.798	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T1Y )