FMO DATABASE

FMODB ID: V2G91

Calculation Name: 5REO-A-Xray128

Preferred Name:

Target Type:

Ligand Name: n-[(2h-1,3-benzodioxol-5-yl)methyl]acetamide

ligand 3-letter code: T2Y

PDB ID: 5REO

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-09

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	344
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4487321.862641
FMO2-HF: Nuclear repulsion	4362555.525848
FMO2-HF: Total energy	-124766.336792
FMO2-MP2: Total energy	-125117.572276

3D Structure

Snapshot

Ligand structure

T2Y

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.
-41.2154	-30.4328	18.5147	-7.4735	-21.8238	-0.0050

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T2Y )

Summations of interaction energy for fragment #305(A:404:T2Y )

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.
-41.673	-30.893	18.516	-7.471	-21.823	0.005

Interaction energy analysis for fragmet #305(A:404:T2Y )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.069 / q_NPA : -0.105

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	0.914	36.430	-0.138	-0.138	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.056	0.039	33.631	0.012	0.012	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.027	0.006	28.202	-0.005	-0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.952	0.966	25.720	-0.283	-0.283	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.904	0.959	19.878	-0.210	-0.210	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.041	-0.010	23.036	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.022	18.865	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.006	-0.015	20.437	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.019	0.004	20.661	0.057	0.057	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.026	17.693	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.034	19.175	0.023	0.023	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.871	0.933	20.924	-0.168	-0.168	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.047	0.031	15.226	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.790	-0.880	16.297	0.747	0.747	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.038	-0.004	16.991	0.063	0.063	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.052	-0.022	16.772	-0.090	-0.090	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.025	10.587	-0.138	-0.138	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.005	12.114	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.028	-0.015	8.516	0.250	0.250	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.008	-0.014	7.975	-0.426	-0.426	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.045	0.030	7.216	0.358	0.358	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.051	-0.008	8.053	-0.120	-0.120	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.003	0.000	8.521	-0.155	-0.155	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.010	-0.007	6.761	0.144	0.144	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.044	0.005	2.924	-0.345	0.641	0.172	-0.271	-0.887	0.001
26	A	26	THR	0	-0.011	-0.026	3.458	-0.835	-0.454	0.002	-0.065	-0.319	0.000
27	A	27	LEU	0	-0.040	-0.018	2.352	-2.522	0.851	1.067	-1.338	-3.102	-0.013
28	A	28	ASN	0	-0.047	-0.032	4.386	-2.418	-2.206	0.000	-0.040	-0.172	0.000
29	A	29	GLY	0	0.013	0.003	7.631	-0.724	-0.724	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.009	0.000	10.486	0.236	0.236	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.021	-0.018	13.768	-0.116	-0.116	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	0.003	16.829	0.056	0.056	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.773	-0.870	20.037	-0.078	-0.078	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.885	-0.920	21.628	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.028	0.016	17.388	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	-0.010	12.563	0.072	0.072	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.035	-0.028	13.498	-0.168	-0.168	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.023	0.010	8.139	0.355	0.355	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.052	0.037	5.647	0.082	0.082	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.816	0.880	7.457	2.207	2.207	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.034	-0.032	2.351	-8.255	-7.394	3.980	-1.410	-3.431	-0.021
42	A	42	VAL	0	0.006	0.001	4.558	-0.807	-0.614	-0.001	-0.008	-0.183	0.000
43	A	43	ILE	0	-0.053	-0.040	5.531	0.716	0.716	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.084	-0.028	6.019	0.663	0.663	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.031	0.016	6.012	-0.194	-0.194	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.017	-0.032	4.643	-0.506	-0.399	-0.001	-0.012	-0.094	0.000
47	A	47	GLU	-1	-0.880	-0.938	6.366	-1.005	-1.005	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.793	-0.881	9.171	-1.451	-1.451	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.018	-0.002	4.959	-0.213	-0.213	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.008	0.027	8.440	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.097	-0.062	11.440	0.168	0.168	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.013	0.045	10.083	0.225	0.225	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.012	0.003	12.757	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.039	-0.031	8.647	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.820	-0.911	13.690	-0.789	-0.789	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.834	-0.920	17.091	-0.629	-0.629	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.028	-0.022	10.885	0.085	0.085	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.034	-0.018	13.270	0.078	0.078	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.012	0.008	15.158	0.104	0.104	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.794	0.901	15.995	0.685	0.685	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.859	0.955	10.912	1.078	1.078	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.007	-0.009	16.136	0.026	0.026	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.024	0.014	16.830	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.082	0.055	17.235	0.014	0.014	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.024	-0.015	14.251	0.033	0.033	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.006	0.008	10.809	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.031	-0.024	12.139	0.054	0.054	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.016	0.007	11.824	0.099	0.099	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.030	-0.005	13.197	-0.097	-0.097	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.072	0.035	14.072	0.159	0.159	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.008	16.537	-0.092	-0.092	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.013	-0.009	16.318	0.162	0.162	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.019	-0.001	18.459	-0.065	-0.065	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.014	0.002	14.669	0.106	0.106	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.004	-0.003	17.028	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.893	0.941	18.387	-0.069	-0.069	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.015	15.715	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.049	-0.034	19.150	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.008	-0.008	20.226	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.884	0.943	15.872	0.545	0.545	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	0.004	17.003	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.005	0.033	14.300	-0.165	-0.165	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.005	0.017	15.676	0.145	0.145	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.048	-0.025	15.416	-0.085	-0.085	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.002	-0.009	10.606	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.023	0.019	10.372	-0.485	-0.485	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.046	-0.032	10.144	0.143	0.143	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.908	0.957	13.047	0.585	0.585	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.017	-0.028	11.977	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.862	0.938	16.232	0.177	0.177	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.014	-0.003	17.646	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.881	-0.940	20.492	0.060	0.060	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.016	22.578	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.036	0.003	22.242	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.000	-0.020	19.670	0.042	0.042	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.011	0.004	22.399	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.868	0.930	21.016	-0.470	-0.470	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.031	0.022	22.277	0.020	0.020	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.056	-0.009	21.632	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.902	0.920	24.526	-0.084	-0.084	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.054	-0.057	21.612	0.015	0.015	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.848	0.913	22.759	0.021	0.021	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.009	0.007	18.691	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.010	-0.015	19.935	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.899	17.019	0.726	0.726	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.054	-0.024	17.096	0.051	0.051	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.056	0.019	20.634	-0.073	-0.073	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.024	0.005	20.547	0.017	0.017	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.009	-0.005	21.138	0.027	0.027	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.025	-0.008	21.159	0.053	0.053	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.026	-0.042	19.555	-0.034	-0.034	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.014	-0.004	12.886	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.010	0.015	16.888	0.028	0.028	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.025	0.011	10.107	-0.091	-0.091	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.010	12.633	0.058	0.058	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.055	0.046	9.071	0.082	0.082	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.051	-0.010	8.415	-0.530	-0.530	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.076	0.039	5.843	1.386	1.386	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.008	-0.010	7.125	-0.550	-0.550	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.051	0.020	8.670	-0.674	-0.674	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.024	10.783	-0.559	-0.559	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.015	-0.015	11.439	0.421	0.421	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.079	-0.028	11.221	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.004	13.175	-0.193	-0.193	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.011	13.577	0.080	0.080	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.010	-0.007	9.299	-0.177	-0.177	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.003	0.013	15.742	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.023	0.003	13.705	0.059	0.059	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.029	0.009	16.370	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.004	0.036	14.475	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.730	0.833	16.425	0.185	0.185	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.041	0.012	18.785	-0.065	-0.065	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.040	0.014	17.628	-0.049	-0.049	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.007	-0.034	16.535	-0.098	-0.098	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.004	-0.004	13.294	-0.134	-0.134	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.024	-0.012	10.091	0.111	0.111	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.888	0.936	12.142	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	0.001	10.078	0.049	0.049	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.047	-0.029	9.906	0.101	0.101	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.002	-0.013	4.417	-0.135	-0.086	-0.001	-0.010	-0.038	0.000
141	A	141	LEU	0	0.058	0.047	5.731	-0.416	-0.416	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.049	0.017	2.745	-4.282	0.979	2.752	-2.151	-5.862	0.005
143	A	143	GLY	0	0.031	0.017	1.917	-9.299	-11.650	9.639	-3.066	-4.221	0.034
144	A	144	SER	0	-0.033	-0.029	3.155	-5.523	-5.409	0.829	1.034	-1.977	0.001
146	A	146	GLY	0	0.027	-0.007	3.614	2.546	2.999	0.027	0.350	-0.831	0.000
147	A	147	SER	0	-0.037	-0.024	6.432	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.030	-0.022	8.317	-0.739	-0.739	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.027	11.377	0.182	0.182	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.042	-0.046	13.769	-0.082	-0.082	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.010	-0.011	17.415	0.057	0.057	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.037	-0.011	21.038	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.829	-0.910	23.862	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.049	0.027	27.463	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.865	-0.926	27.780	0.104	0.104	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.010	0.016	25.194	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	0.007	19.375	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.008	0.011	21.500	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.073	0.028	15.849	0.022	0.022	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.006	0.026	15.970	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.029	0.018	7.984	-0.114	-0.114	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.022	0.045	8.572	0.201	0.201	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.033	0.016	3.437	-1.665	-1.237	0.022	-0.106	-0.344	0.000
164	A	164	HIS	0	-0.021	-0.017	5.013	-1.466	-1.361	-0.001	-0.025	-0.078	0.000
165	A	165	MET	0	-0.022	-0.013	3.575	-5.467	-4.983	0.031	-0.343	-0.171	-0.002
166	A	166	GLU	-1	-0.865	-0.903	4.607	2.025	2.149	-0.001	-0.010	-0.113	0.000
167	A	167	LEU	0	-0.015	-0.007	6.570	-0.254	-0.254	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.014	-0.004	9.958	0.271	0.271	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.032	-0.018	12.005	0.111	0.111	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.020	0.015	10.227	0.111	0.111	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.041	-0.004	11.163	0.174	0.174	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.047	-0.035	6.710	-0.364	-0.364	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.045	0.017	7.954	0.303	0.303	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.021	-0.008	7.665	-0.938	-0.938	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.006	9.738	0.157	0.157	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.727	-0.846	12.467	-0.675	-0.675	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.029	-0.028	13.924	-0.176	-0.176	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.900	-0.933	15.809	-0.445	-0.445	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.017	0.014	13.418	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.030	-0.025	13.970	-0.135	-0.135	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.043	0.012	8.679	0.020	0.020	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.061	-0.026	13.729	0.268	0.268	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.047	0.012	14.585	-0.120	-0.120	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.058	-0.031	16.777	-0.052	-0.052	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.024	0.001	11.679	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.021	0.007	12.502	0.064	0.064	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.687	-0.804	7.561	-3.113	-3.113	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.870	0.936	9.014	1.328	1.328	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.002	0.001	6.559	-0.325	-0.325	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.005	-0.013	9.467	0.439	0.439	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.005	-0.010	12.582	-0.103	-0.103	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.031	0.021	10.926	0.114	0.114	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.018	0.016	14.052	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.037	0.023	15.419	-0.051	-0.051	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.013	0.008	17.103	0.054	0.054	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.008	-0.017	20.142	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.810	-0.880	19.609	-0.186	-0.186	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.031	-0.041	21.525	0.030	0.030	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.021	-0.014	23.557	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.028	-0.003	21.497	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.031	26.089	0.027	0.027	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.026	0.014	28.377	0.017	0.017	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.003	-0.022	23.962	0.008	0.008	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.007	0.020	27.947	0.021	0.021	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.005	29.705	0.014	0.014	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.024	29.807	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.001	0.002	28.762	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.005	30.880	0.011	0.011	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.036	34.270	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.020	0.011	31.969	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.007	0.003	33.940	0.010	0.010	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.006	0.006	35.305	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.009	-0.001	36.018	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.085	-0.057	34.564	0.010	0.010	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.027	-0.007	37.566	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.826	-0.896	35.957	0.106	0.106	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.868	0.906	38.630	-0.070	-0.070	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.034	-0.014	36.617	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.021	0.012	37.095	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.004	0.015	40.544	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.007	0.014	42.598	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.912	0.948	45.091	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.030	-0.012	45.107	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.052	-0.007	44.910	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.045	-0.047	41.107	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.026	0.020	43.646	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.093	0.040	38.018	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.017	-0.001	39.689	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.816	-0.865	41.044	-0.045	-0.045	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.041	0.019	34.436	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.022	-0.004	35.966	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.022	0.011	36.465	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	-0.008	36.867	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	-0.002	33.157	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.028	0.010	32.779	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.869	0.957	32.753	0.041	0.041	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.021	-0.024	32.241	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.047	-0.013	27.441	0.012	0.012	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.032	0.011	27.770	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.859	-0.891	26.355	-0.219	-0.219	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.020	-0.002	29.318	0.020	0.020	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.018	-0.006	31.848	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.002	-0.034	33.165	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.011	-0.031	35.706	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.794	-0.875	33.763	-0.115	-0.115	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.013	0.011	30.070	0.018	0.018	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.023	-0.012	33.968	0.011	0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.822	-0.911	37.396	-0.053	-0.053	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.071	-0.031	31.168	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.021	-0.005	32.891	0.011	0.011	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.040	0.033	35.932	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.019	-0.023	36.970	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.038	0.030	33.216	0.007	0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.058	-0.026	37.941	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.017	-0.016	40.780	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.054	-0.022	38.320	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.056	-0.055	39.405	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.019	42.473	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.031	0.000	41.367	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.070	0.052	41.920	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.060	0.025	37.697	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.012	-0.008	39.811	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.756	-0.846	41.923	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.015	0.018	37.019	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.064	-0.039	37.656	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.017	38.728	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.005	-0.005	39.555	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.016	0.009	32.845	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.876	0.927	36.606	0.030	0.030	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.885	-0.954	38.627	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.026	0.001	35.201	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.056	-0.013	32.336	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.077	-0.034	35.729	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.071	-0.042	39.056	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.014	0.013	35.772	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.029	-0.018	32.196	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.038	-0.010	36.502	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.036	0.022	36.353	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.856	0.945	36.984	-0.047	-0.047	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.014	-0.001	32.749	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.027	0.000	32.857	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.035	-0.019	31.039	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.028	-0.005	30.312	0.013	0.013	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.015	-0.027	26.881	0.017	0.017	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.013	-0.001	29.209	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.047	-0.016	24.566	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.003	-0.016	28.959	0.010	0.010	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.786	-0.852	24.217	0.143	0.143	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.720	-0.809	22.912	-0.049	-0.049	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.793	-0.894	18.454	0.038	0.038	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.046	-0.014	22.531	0.033	0.033	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.013	0.009	24.142	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	0.005	26.751	0.020	0.020	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.009	0.007	27.889	0.012	0.012	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.697	-0.780	24.261	0.072	0.072	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.001	0.005	27.509	0.021	0.021	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.058	0.031	30.550	0.011	0.011	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.880	0.962	25.073	-0.075	-0.075	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.008	-0.014	26.922	0.015	0.015	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.090	-0.048	30.558	0.009	0.009	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.086	-0.058	33.868	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.028	0.000	32.701	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.058	-0.037	30.745	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.931	-0.957	29.797	0.150	0.150	0.000	0.000	0.000	0.000
306	A	503	HOH	0	-0.004	-0.009	21.826	0.009	0.009	0.000	0.000	0.000	0.000
307	A	521	HOH	0	-0.004	-0.010	23.531	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	523	HOH	0	-0.054	-0.041	18.379	0.019	0.019	0.000	0.000	0.000	0.000
309	A	528	HOH	0	-0.046	-0.035	46.201	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	531	HOH	0	-0.022	-0.013	21.070	0.015	0.015	0.000	0.000	0.000	0.000
311	A	538	HOH	0	-0.056	-0.048	21.489	0.010	0.010	0.000	0.000	0.000	0.000
312	A	542	HOH	0	-0.013	-0.014	46.435	0.000	0.000	0.000	0.000	0.000	0.000
313	A	553	HOH	0	-0.006	-0.025	11.271	-0.084	-0.084	0.000	0.000	0.000	0.000
314	A	560	HOH	0	-0.007	0.000	21.055	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	565	HOH	0	-0.007	-0.023	21.446	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	574	HOH	0	-0.037	-0.037	16.048	0.000	0.000	0.000	0.000	0.000	0.000
317	A	576	HOH	0	-0.016	-0.028	22.742	0.015	0.015	0.000	0.000	0.000	0.000
318	A	580	HOH	0	-0.046	-0.039	40.192	0.000	0.000	0.000	0.000	0.000	0.000
319	A	583	HOH	0	-0.018	-0.013	15.856	-0.016	-0.016	0.000	0.000	0.000	0.000
320	A	585	HOH	0	-0.024	-0.029	7.362	-0.361	-0.361	0.000	0.000	0.000	0.000
321	A	589	HOH	0	0.029	0.013	16.579	0.028	0.028	0.000	0.000	0.000	0.000
322	A	591	HOH	0	-0.020	-0.029	17.772	-0.036	-0.036	0.000	0.000	0.000	0.000
323	A	594	HOH	0	-0.006	-0.007	17.617	0.041	0.041	0.000	0.000	0.000	0.000
324	A	602	HOH	0	-0.004	-0.010	23.164	0.000	0.000	0.000	0.000	0.000	0.000
325	A	606	HOH	0	0.003	-0.008	19.834	0.006	0.006	0.000	0.000	0.000	0.000
326	A	610	HOH	0	-0.013	-0.016	17.540	0.000	0.000	0.000	0.000	0.000	0.000
327	A	613	HOH	0	-0.014	-0.009	25.332	0.004	0.004	0.000	0.000	0.000	0.000
328	A	617	HOH	0	-0.015	-0.017	18.851	0.009	0.009	0.000	0.000	0.000	0.000
329	A	621	HOH	0	-0.004	0.005	17.576	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	625	HOH	0	-0.020	-0.014	26.265	0.006	0.006	0.000	0.000	0.000	0.000
331	A	628	HOH	0	-0.021	-0.040	26.742	0.004	0.004	0.000	0.000	0.000	0.000
332	A	632	HOH	0	0.021	0.006	15.693	0.010	0.010	0.000	0.000	0.000	0.000
333	A	633	HOH	0	-0.005	-0.004	14.609	0.009	0.009	0.000	0.000	0.000	0.000
334	A	635	HOH	0	-0.013	-0.022	12.534	-0.095	-0.095	0.000	0.000	0.000	0.000
335	A	651	HOH	0	-0.063	-0.037	21.219	-0.017	-0.017	0.000	0.000	0.000	0.000
336	A	654	HOH	0	-0.014	-0.009	20.067	0.012	0.012	0.000	0.000	0.000	0.000
337	A	666	HOH	0	0.001	-0.014	43.912	0.001	0.001	0.000	0.000	0.000	0.000
338	A	679	HOH	0	-0.011	-0.011	46.343	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	700	HOH	0	0.009	-0.001	43.040	0.001	0.001	0.000	0.000	0.000	0.000
340	A	711	HOH	0	-0.013	-0.017	30.347	0.004	0.004	0.000	0.000	0.000	0.000
341	A	718	HOH	0	-0.031	-0.027	38.324	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	746	HOH	0	-0.007	-0.008	41.414	0.001	0.001	0.000	0.000	0.000	0.000
343	A	824	HOH	0	0.030	0.022	25.517	0.008	0.008	0.000	0.000	0.000	0.000
344	A	827	HOH	0	0.021	0.016	42.672	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T2Y )