FMO DATABASE

FMODB ID: 59VQZ

Calculation Name: 5RFW-A-Xray109

Preferred Name:

Target Type:

Ligand Name: 1-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one

ligand 3-letter code: T8M

PDB ID: 5RFW

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	346
LigandResidueName	T8M
LigandFragmentNumber	305
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4487900.211398
FMO2-HF: Nuclear repulsion	4362639.53599
FMO2-HF: Total energy	-125260.675409
FMO2-MP2: Total energy	-125612.172085

3D Structure

Snapshot

Ligand structure

T8M

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.
-157.861	-139.753	30.338	-11.952	-36.494	0.053

Interactive mode: IFIE and PIEDA for fragment #305(A:405:T8M )

Summations of interaction energy for fragment #305(A:405:T8M )

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.
-157.861	-139.753	30.338	-11.952	-36.494	-0.053

Interaction energy analysis for fragmet #305(A:405:T8M )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.837 / q_NPA : 0.852

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	0.863	0.916	35.407	7.934	7.934	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.061	0.045	32.508	-0.015	-0.015	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.033	0.010	27.399	0.026	0.026	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.954	0.963	24.949	10.293	10.293	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.931	0.980	19.996	13.081	13.081	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.021	0.007	21.921	-0.096	-0.096	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.016	17.882	-0.201	-0.201	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.018	19.374	0.641	0.641	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.010	-0.001	19.580	-0.355	-0.355	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.028	-0.023	16.614	-0.094	-0.094	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.034	18.168	-0.341	-0.341	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.904	0.939	20.198	10.671	10.671	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.027	14.250	-0.069	-0.069	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.794	-0.877	15.820	-13.670	-13.670	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.060	-0.016	16.861	-0.200	-0.200	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.033	-0.013	16.283	0.476	0.476	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.064	0.011	10.241	-0.619	-0.619	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.004	12.892	0.949	0.949	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.027	0.002	10.055	-1.228	-1.228	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.001	-0.009	9.718	1.233	1.233	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.045	0.024	9.330	-2.511	-2.511	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.031	0.006	9.791	2.070	2.070	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.017	-0.003	9.898	-1.665	-1.665	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.008	-0.011	9.210	1.630	1.630	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.043	0.005	4.199	-0.720	-0.566	-0.001	-0.011	-0.142	0.000
26	A	26	THR	0	-0.013	-0.022	6.140	2.456	2.456	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.077	-0.038	3.677	-3.756	-3.070	0.003	-0.102	-0.587	0.000
28	A	28	ASN	0	-0.064	-0.033	5.633	4.182	4.182	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.038	0.014	7.985	-2.223	-2.223	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	-0.004	11.068	0.964	0.964	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.015	-0.006	13.732	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.020	-0.010	17.350	0.500	0.500	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.798	-0.891	20.048	-12.051	-12.051	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.914	-0.949	22.534	-12.229	-12.229	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.021	-0.011	18.272	-0.252	-0.252	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.008	-0.002	13.905	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.027	-0.025	13.969	-0.566	-0.566	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.000	-0.010	9.274	0.421	0.421	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.041	0.026	5.840	1.289	1.289	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.843	0.902	7.262	28.925	28.925	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.022	-0.016	2.603	-11.214	-5.558	4.201	-2.758	-7.099	-0.035
42	A	42	VAL	0	-0.027	-0.017	4.831	-3.519	-3.295	-0.001	-0.006	-0.217	0.000
43	A	43	ILE	0	-0.045	-0.038	6.546	2.443	2.443	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.094	-0.029	4.745	3.452	3.577	-0.001	-0.002	-0.122	0.000
45	A	45	THR	0	0.035	0.037	6.173	-3.164	-3.164	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.027	-0.037	4.889	-2.581	-2.581	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.870	-0.948	5.933	-27.752	-27.752	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.803	-0.904	7.296	-26.531	-26.531	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.042	-0.018	2.612	-3.850	-3.976	8.977	-1.695	-7.156	0.002
50	A	50	LEU	0	0.012	0.024	4.872	-1.239	-1.071	-0.001	-0.009	-0.158	0.000
51	A	51	ASN	0	-0.064	-0.037	7.071	0.310	0.310	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.048	0.061	6.273	1.949	1.949	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.035	0.028	9.542	0.338	0.338	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.026	-0.045	5.137	-0.118	-0.118	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.849	-0.914	11.722	-16.928	-16.928	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.891	-0.951	15.417	-16.005	-16.005	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.070	-0.046	9.642	0.591	0.591	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.016	-0.010	12.959	0.059	0.059	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.033	0.034	14.697	0.833	0.833	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.882	0.951	15.887	15.861	15.861	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.897	0.966	12.100	21.651	21.651	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.026	0.002	16.822	0.937	0.937	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.071	0.048	18.196	-1.241	-1.241	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.020	0.022	18.740	-0.318	-0.318	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.063	-0.028	15.608	0.101	0.101	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.004	12.003	-1.184	-1.184	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.013	-0.007	14.345	1.160	1.160	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.027	0.008	13.987	-1.243	-1.243	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.034	-0.003	14.779	0.781	0.781	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.066	0.034	15.186	-0.760	-0.760	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.009	16.741	0.764	0.764	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.021	-0.026	17.809	-0.505	-0.505	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.030	0.003	20.393	0.352	0.352	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.008	0.006	17.266	-0.305	-0.305	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.000	-0.004	18.193	0.580	0.580	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.926	0.968	20.483	10.697	10.697	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.012	0.006	17.565	0.188	0.188	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.053	-0.049	20.896	0.342	0.342	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.027	-0.014	21.454	0.559	0.559	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.010	-0.009	16.580	-0.716	-0.716	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	0.000	17.253	0.704	0.704	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.023	0.037	12.522	-1.953	-1.953	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.039	0.027	14.208	1.317	1.317	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.041	-0.022	13.225	-0.807	-0.807	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.004	0.005	7.763	-0.382	-0.382	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.015	0.017	8.632	-3.437	-3.437	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.027	-0.015	10.775	1.548	1.548	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.948	13.105	15.729	15.729	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.009	-0.022	13.316	0.627	0.627	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.971	1.007	17.343	11.934	11.934	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.006	-0.011	19.391	-0.089	-0.089	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.913	-0.956	22.186	-11.028	-11.028	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.025	-0.011	24.172	0.617	0.617	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.022	-0.006	23.569	-0.534	-0.534	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.007	-0.015	19.728	0.791	0.791	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.010	-0.002	23.143	0.202	0.202	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.874	0.940	21.780	12.153	12.153	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.024	0.018	21.966	-0.549	-0.549	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.058	-0.012	20.738	0.523	0.523	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.958	0.974	23.866	9.278	9.278	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.030	-0.027	20.791	-0.419	-0.419	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.958	0.976	21.785	11.185	11.185	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.015	0.015	17.878	-0.506	-0.506	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.005	-0.004	19.206	0.603	0.603	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.864	0.926	14.989	17.125	17.125	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.065	-0.032	16.253	0.865	0.865	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.045	0.014	19.792	-0.296	-0.296	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.004	-0.001	19.743	-0.187	-0.187	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.025	0.005	20.337	0.733	0.733	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.026	-0.014	20.544	0.681	0.681	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.046	-0.051	18.714	-0.756	-0.756	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.004	-0.006	12.016	0.117	0.117	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.006	0.007	15.811	0.045	0.045	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.011	0.004	9.092	-0.459	-0.459	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.018	11.602	0.878	0.878	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.046	0.035	8.133	-1.281	-1.281	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.020	0.023	7.560	2.112	2.112	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.053	0.033	5.541	-2.638	-2.638	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.028	-0.019	7.498	1.205	1.205	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.051	0.020	9.236	0.999	0.999	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.051	-0.017	11.115	1.315	1.315	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.014	-0.025	11.600	-0.874	-0.874	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.085	-0.041	10.542	0.306	0.306	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.033	0.006	12.337	0.824	0.824	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.029	-0.011	12.659	-0.858	-0.858	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.015	0.009	8.588	0.370	0.370	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.013	0.018	14.755	-0.793	-0.793	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.008	0.014	12.785	-0.654	-0.654	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.008	-0.003	15.402	0.927	0.927	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.009	0.037	13.647	-1.226	-1.226	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.728	0.827	15.510	16.271	16.271	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.045	0.017	17.847	-0.510	-0.510	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.034	0.022	16.374	-0.420	-0.420	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.005	-0.017	14.266	-1.002	-1.002	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.031	-0.026	11.884	-1.600	-1.600	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.012	9.293	1.695	1.695	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.916	0.949	11.117	14.459	14.459	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.030	0.016	9.466	1.333	1.333	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.027	-0.030	9.073	0.643	0.643	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.034	-0.023	3.829	0.719	0.898	0.001	-0.046	-0.133	0.000
141	A	141	LEU	0	0.068	0.050	5.484	-2.356	-2.356	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.041	0.008	2.858	-14.000	-9.937	0.899	-1.845	-3.116	-0.009
143	A	143	GLY	0	0.022	0.002	1.883	-0.552	-4.589	10.313	-3.026	-3.251	0.029
144	A	144	SER	0	-0.006	-0.014	2.830	-4.013	-1.626	0.969	-0.819	-2.536	-0.009
146	A	146	GLY	0	0.043	0.007	2.863	7.867	5.182	0.409	3.069	-0.793	0.001
147	A	147	SER	0	-0.049	-0.028	5.454	3.886	3.886	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.009	-0.018	7.335	-1.945	-1.945	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.020	10.303	0.629	0.629	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.021	-0.027	12.804	0.261	0.261	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.004	-0.006	16.447	0.417	0.417	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.042	-0.015	20.025	-0.185	-0.185	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.925	-0.948	22.801	-9.832	-9.832	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.045	0.026	26.461	0.124	0.124	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.919	-0.974	26.866	-9.874	-9.874	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.059	-0.023	24.135	-0.186	-0.186	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.029	-0.017	18.518	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.000	0.002	20.559	0.080	0.080	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.046	0.008	14.899	-0.300	-0.300	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.010	0.023	15.064	0.510	0.510	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.053	-0.006	7.124	0.093	0.093	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.043	0.054	8.003	0.398	0.398	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.003	0.025	2.506	0.142	0.917	0.703	-0.574	-0.904	-0.003
164	A	164	HIS	0	-0.019	-0.016	4.161	-7.403	-7.010	-0.001	-0.071	-0.321	0.000
165	A	165	MET	0	-0.040	-0.028	2.852	-27.124	-23.029	2.292	-2.207	-4.180	-0.015
166	A	166	GLU	-1	-0.877	-0.930	4.240	-30.380	-29.893	0.000	-0.037	-0.450	0.000
167	A	167	LEU	0	-0.016	-0.001	5.643	-1.937	-1.937	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.012	-0.010	7.335	0.908	0.908	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.034	-0.016	9.931	0.559	0.559	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.013	0.017	9.919	1.693	1.693	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.031	0.002	10.522	0.773	0.773	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.052	-0.031	5.655	-1.691	-1.691	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.040	0.019	6.990	3.514	3.514	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.048	-0.002	6.910	-5.985	-5.985	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.064	-0.029	8.508	1.045	1.045	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.729	-0.856	10.989	-18.540	-18.540	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.005	-0.014	13.153	-1.645	-1.645	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.923	-0.935	15.311	-14.877	-14.877	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.009	0.004	11.654	0.105	0.105	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.005	-0.001	11.356	-0.724	-0.724	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.026	-0.004	5.269	-0.412	-0.412	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.061	-0.020	11.148	2.873	2.873	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.047	0.010	11.768	-1.462	-1.462	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.013	-0.003	12.089	-0.140	-0.140	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.028	-0.005	7.131	-0.306	-0.306	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.025	0.010	6.057	1.145	1.145	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.702	-0.799	2.905	-39.548	-39.028	0.083	-0.142	-0.461	0.000
188	A	188	ARG	1	0.874	0.917	3.188	26.269	27.347	0.138	-0.309	-0.908	-0.002
189	A	189	GLN	0	-0.004	-0.001	2.463	-12.438	-9.049	1.199	-1.392	-3.197	-0.008
190	A	190	THR	0	-0.014	-0.012	3.083	6.371	6.107	0.097	0.487	-0.321	0.000
191	A	191	ALA	0	-0.009	-0.006	6.353	-1.662	-1.662	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.007	0.004	4.749	3.381	3.435	-0.001	0.000	-0.053	0.000
193	A	193	ALA	0	0.020	0.018	9.443	-0.914	-0.914	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.030	0.019	12.543	0.021	0.021	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.004	0.006	14.032	0.787	0.787	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.010	-0.008	17.530	-0.548	-0.548	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.833	-0.903	18.042	-16.329	-16.329	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.055	-0.081	20.493	0.280	0.280	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.005	0.003	22.463	-0.451	-0.451	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.014	-0.002	20.752	0.366	0.366	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.020	-0.027	25.258	0.103	0.103	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.013	0.010	27.748	0.246	0.246	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.026	-0.003	23.368	0.596	0.596	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.003	0.022	27.215	0.195	0.195	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.000	-0.003	28.975	0.268	0.268	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.034	0.021	29.073	0.285	0.285	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.018	-0.008	27.911	0.246	0.246	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.009	0.004	30.098	0.199	0.199	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.033	33.526	0.199	0.199	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.038	0.021	31.120	0.215	0.215	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	0.003	33.086	0.169	0.169	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.010	0.019	34.479	0.209	0.209	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.013	0.001	35.237	0.270	0.270	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.120	-0.079	33.432	0.238	0.238	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.026	-0.007	36.555	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.810	-0.886	34.821	-8.108	-8.108	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.851	0.883	37.925	7.104	7.104	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.042	-0.023	35.798	0.193	0.193	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.015	0.011	36.371	0.104	0.104	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.003	0.009	39.799	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.014	0.011	41.917	0.196	0.196	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.923	0.955	44.665	6.069	6.069	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.042	-0.008	43.989	0.196	0.196	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.062	0.014	44.202	-0.110	-0.110	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.044	-0.027	40.230	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.026	0.021	42.788	0.047	0.047	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.103	0.049	37.328	-0.101	-0.101	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.019	-0.014	38.759	-0.028	-0.028	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.784	-0.866	39.733	-7.529	-7.529	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.045	0.017	33.494	-0.119	-0.119	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.022	-0.003	34.972	-0.354	-0.354	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.041	0.001	35.177	-0.217	-0.217	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	-0.005	35.499	-0.130	-0.130	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.016	-0.006	31.976	-0.207	-0.207	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.017	0.011	31.410	-0.427	-0.427	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.883	0.956	31.200	8.290	8.290	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.018	-0.017	30.976	0.030	0.030	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.066	-0.020	26.067	-0.545	-0.545	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.042	0.009	26.745	-0.399	-0.399	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.860	-0.870	25.166	-12.053	-12.053	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.030	-0.009	28.381	0.358	0.358	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.005	0.001	31.288	-0.162	-0.162	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.025	-0.004	32.378	0.305	0.305	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.017	-0.015	35.080	0.033	0.033	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.825	-0.901	33.339	-8.940	-8.940	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.027	-0.010	29.028	0.207	0.207	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.026	-0.019	33.308	0.018	0.018	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.844	-0.913	36.735	-7.839	-7.839	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.032	-0.017	30.479	0.061	0.061	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.061	-0.028	32.157	-0.056	-0.056	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.058	0.044	35.186	0.160	0.160	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.026	-0.025	35.942	0.187	0.187	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.023	0.018	32.409	0.107	0.107	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.042	-0.012	37.043	0.179	0.179	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.014	-0.013	40.005	0.174	0.174	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.022	37.479	0.034	0.034	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.072	-0.050	38.565	0.132	0.132	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.015	0.020	41.643	0.130	0.130	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.029	0.001	40.683	0.104	0.104	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.055	0.033	41.274	-0.196	-0.196	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.019	37.137	-0.065	-0.065	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.026	-0.020	39.091	-0.156	-0.156	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.767	-0.862	41.234	-6.846	-6.846	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.022	0.016	36.309	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.057	-0.033	36.855	-0.220	-0.220	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.008	0.012	37.926	-0.115	-0.115	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.019	0.006	38.571	0.049	0.049	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.022	-0.004	31.925	-0.057	-0.057	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.873	0.919	35.691	7.261	7.261	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.899	-0.965	37.698	-7.334	-7.334	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.036	-0.013	34.301	-0.032	-0.032	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.070	-0.031	31.277	-0.155	-0.155	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.073	-0.030	34.698	0.018	0.018	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.027	-0.011	37.909	0.096	0.096	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.006	0.019	34.619	0.022	0.022	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.012	-0.008	32.313	0.168	0.168	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.043	-0.027	35.694	0.171	0.171	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.007	0.003	35.579	0.172	0.172	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.879	0.960	36.546	7.598	7.598	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.004	-0.012	32.412	-0.148	-0.148	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.006	0.006	32.158	0.319	0.319	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.009	0.000	30.097	-0.328	-0.328	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.052	-0.017	29.356	-0.284	-0.284	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.033	-0.024	26.448	-0.176	-0.176	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.008	-0.009	28.423	0.377	0.377	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.018	23.826	0.084	0.084	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.009	-0.008	28.207	0.126	0.126	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.842	-0.906	23.551	-12.310	-12.310	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.719	-0.821	22.135	-12.812	-12.812	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.800	-0.881	17.796	-16.052	-16.052	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.044	-0.017	21.787	-0.200	-0.200	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.014	0.018	23.375	0.406	0.406	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.055	0.008	25.968	0.191	0.191	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.010	27.082	0.216	0.216	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.780	-0.845	23.385	-11.821	-11.821	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.008	0.004	26.622	0.148	0.148	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.051	0.026	29.653	0.228	0.228	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.935	0.970	24.554	11.101	11.101	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.012	-0.006	26.252	0.394	0.394	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.089	-0.051	29.607	0.198	0.198	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.073	-0.020	32.852	0.278	0.278	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.015	0.002	31.745	0.183	0.183	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.043	-0.027	29.687	0.084	0.084	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.941	-0.962	28.643	-9.676	-9.676	0.000	0.000	0.000	0.000
306	A	537	HOH	0	-0.021	-0.012	25.673	0.190	0.190	0.000	0.000	0.000	0.000
307	A	541	HOH	0	-0.063	-0.048	17.441	0.102	0.102	0.000	0.000	0.000	0.000
308	A	552	HOH	0	0.011	0.006	18.630	-0.110	-0.110	0.000	0.000	0.000	0.000
309	A	553	HOH	0	-0.067	-0.049	17.871	0.055	0.055	0.000	0.000	0.000	0.000
310	A	555	HOH	0	-0.001	0.000	49.254	0.003	0.003	0.000	0.000	0.000	0.000
311	A	557	HOH	0	0.000	-0.020	10.216	-0.337	-0.337	0.000	0.000	0.000	0.000
312	A	562	HOH	0	0.014	-0.009	22.937	-0.093	-0.093	0.000	0.000	0.000	0.000
313	A	563	HOH	0	-0.025	-0.019	18.118	0.353	0.353	0.000	0.000	0.000	0.000
314	A	569	HOH	0	-0.021	-0.021	45.601	-0.047	-0.047	0.000	0.000	0.000	0.000
315	A	574	HOH	0	-0.036	-0.028	38.212	-0.058	-0.058	0.000	0.000	0.000	0.000
316	A	576	HOH	0	-0.025	-0.019	10.871	0.339	0.339	0.000	0.000	0.000	0.000
317	A	581	HOH	0	-0.004	-0.008	13.297	-0.127	-0.127	0.000	0.000	0.000	0.000
318	A	592	HOH	0	0.023	0.015	21.502	0.062	0.062	0.000	0.000	0.000	0.000
319	A	604	HOH	0	-0.016	-0.015	13.030	-0.168	-0.168	0.000	0.000	0.000	0.000
320	A	607	HOH	0	-0.011	-0.013	14.227	0.318	0.318	0.000	0.000	0.000	0.000
321	A	608	HOH	0	-0.022	-0.025	38.991	0.073	0.073	0.000	0.000	0.000	0.000
322	A	610	HOH	0	-0.061	-0.037	19.995	0.172	0.172	0.000	0.000	0.000	0.000
323	A	611	HOH	0	-0.048	-0.035	45.379	0.029	0.029	0.000	0.000	0.000	0.000
324	A	619	HOH	0	-0.047	-0.030	20.483	0.303	0.303	0.000	0.000	0.000	0.000
325	A	623	HOH	0	-0.018	-0.025	21.712	-0.042	-0.042	0.000	0.000	0.000	0.000
326	A	635	HOH	0	-0.023	-0.023	5.160	-0.097	-0.097	0.000	0.000	0.000	0.000
327	A	636	HOH	0	-0.006	-0.008	45.624	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	638	HOH	0	-0.014	-0.022	10.915	-0.945	-0.945	0.000	0.000	0.000	0.000
329	A	640	HOH	0	-0.028	-0.035	15.285	-0.477	-0.477	0.000	0.000	0.000	0.000
330	A	643	HOH	0	-0.008	-0.008	22.242	0.207	0.207	0.000	0.000	0.000	0.000
331	A	644	HOH	0	0.004	0.006	21.206	-0.258	-0.258	0.000	0.000	0.000	0.000
332	A	653	HOH	0	-0.009	-0.013	48.262	-0.064	-0.064	0.000	0.000	0.000	0.000
333	A	657	HOH	0	-0.019	-0.038	26.005	-0.152	-0.152	0.000	0.000	0.000	0.000
334	A	662	HOH	0	-0.005	-0.008	9.095	0.652	0.652	0.000	0.000	0.000	0.000
335	A	676	HOH	0	-0.020	-0.028	17.071	-0.322	-0.322	0.000	0.000	0.000	0.000
336	A	678	HOH	0	0.013	0.002	11.075	0.162	0.162	0.000	0.000	0.000	0.000
337	A	681	HOH	0	-0.016	-0.014	21.019	0.173	0.173	0.000	0.000	0.000	0.000
338	A	694	HOH	0	0.013	0.010	42.833	-0.054	-0.054	0.000	0.000	0.000	0.000
339	A	698	HOH	0	0.003	-0.007	3.251	-3.806	-3.019	0.060	-0.457	-0.389	-0.004
340	A	701	HOH	0	0.011	0.009	25.781	0.158	0.158	0.000	0.000	0.000	0.000
341	A	704	HOH	0	-0.006	-0.008	24.502	0.162	0.162	0.000	0.000	0.000	0.000
342	A	718	HOH	0	0.008	-0.027	7.292	0.694	0.694	0.000	0.000	0.000	0.000
343	A	719	HOH	0	0.035	0.020	42.847	-0.054	-0.054	0.000	0.000	0.000	0.000
344	A	729	HOH	0	0.024	0.022	25.169	0.046	0.046	0.000	0.000	0.000	0.000
345	A	802	HOH	0	-0.017	-0.015	23.733	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	816	HOH	0	0.002	0.001	29.740	-0.138	-0.138	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:405:T8M )