FMO DATABASE

FMODB ID: Z255N

Calculation Name: 7BUY-A-Xray128

Preferred Name:

Target Type:

Ligand Name: hexylcarbamic acid

ligand 3-letter code: JRY

PDB ID: 7BUY

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	354
LigandResidueName	JRY
LigandFragmentNumber	307
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4527996.666965
FMO2-HF: Nuclear repulsion	4401955.058034
FMO2-HF: Total energy	-126041.608932
FMO2-MP2: Total energy	-126396.277124

3D Structure

Snapshot

Ligand structure

JRY

Ligand Interaction

Ligand binding energy (frag 1-144,146-306 : frag 307)

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.
-1.3664	2.0964	0.0528	-0.8533	-2.6623	-0.0014

Interactive mode: IFIE and PIEDA for fragment #307(A:401:JRY )

Summations of interaction energy for fragment #307(A:401:JRY )

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.
-18.21	-16.306	9.422	-5.684	-5.638	0.055

Interaction energy analysis for fragmet #307(A:401:JRY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.851 / q_NPA : -0.905

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	0.850	0.911	6.825	-22.860	-22.860	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.040	0.029	9.157	-1.490	-1.490	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.050	0.021	11.698	0.134	0.134	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.928	0.957	13.875	-14.840	-14.840	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.954	0.989	17.599	-12.364	-12.364	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.024	0.004	17.316	-0.523	-0.523	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.031	0.025	21.306	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.024	-0.027	24.013	0.237	0.237	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.002	-0.013	24.753	-0.216	-0.216	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.014	27.646	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.036	0.033	31.151	-0.250	-0.250	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.858	0.925	30.837	-9.057	-9.057	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.042	0.023	33.386	-0.230	-0.230	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.787	-0.873	33.375	8.229	8.229	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.082	-0.025	37.212	-0.205	-0.205	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.030	-0.025	38.622	-0.184	-0.184	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.013	38.976	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.001	41.834	-0.093	-0.093	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.036	0.022	45.417	0.122	0.122	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.014	47.817	-0.107	-0.107	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.001	-0.016	50.300	0.066	0.066	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.044	-0.017	53.338	-0.104	-0.104	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.020	0.021	55.994	0.014	0.014	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.004	-0.018	57.086	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.018	0.011	51.429	0.065	0.065	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.011	0.003	48.913	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.047	-0.009	46.332	0.091	0.091	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.036	-0.021	42.812	-0.070	-0.070	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.034	0.005	44.900	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.023	-0.006	39.245	0.097	0.097	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.022	-0.016	43.062	-0.093	-0.093	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.011	0.003	39.954	0.153	0.153	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.776	-0.881	44.023	6.534	6.534	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.858	-0.906	46.551	5.775	5.775	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.005	0.007	47.672	-0.138	-0.138	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.012	-0.008	46.927	0.153	0.153	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.028	-0.020	44.242	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.001	-0.005	45.323	0.072	0.072	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.029	0.018	44.700	-0.065	-0.065	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.864	0.899	47.288	-6.079	-6.079	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.059	-0.039	46.466	-0.223	-0.223	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.023	0.008	50.441	-0.071	-0.071	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.074	-0.036	52.057	-0.110	-0.110	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.067	-0.024	54.316	-0.142	-0.142	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.001	-0.017	55.800	0.039	0.039	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.014	-0.017	56.019	0.073	0.073	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.878	-0.942	57.063	5.219	5.219	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.816	-0.879	58.012	5.157	5.157	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.044	-0.027	51.857	0.055	0.055	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.041	-0.015	55.097	0.093	0.093	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.084	-0.050	56.951	0.081	0.081	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.003	0.034	55.016	-0.097	-0.097	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.036	0.013	57.666	0.110	0.110	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.028	-0.035	52.291	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.946	-0.960	57.331	5.109	5.109	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.846	-0.915	59.516	4.748	4.748	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.025	-0.017	57.722	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.022	-0.019	55.903	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.004	0.010	59.501	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.794	0.890	62.880	-4.862	-4.862	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.869	0.956	58.792	-5.219	-5.219	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.016	-0.007	61.983	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.033	0.014	59.129	0.091	0.091	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.015	0.017	59.089	0.077	0.077	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.043	-0.014	60.097	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.027	0.009	54.549	0.064	0.064	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.003	0.011	54.648	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.034	0.013	49.834	0.103	0.103	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.014	-0.005	50.419	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.062	0.033	47.241	0.145	0.145	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.013	0.003	46.749	-0.045	-0.045	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.019	-0.024	47.386	-0.083	-0.083	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.020	-0.001	50.548	-0.130	-0.130	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.020	-0.006	51.742	0.023	0.023	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.009	0.001	49.164	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.872	0.919	53.801	-5.093	-5.093	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.024	0.013	54.376	0.038	0.038	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.078	-0.054	56.493	-0.127	-0.127	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.002	-0.005	56.912	-0.079	-0.079	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.029	-0.020	55.228	0.075	0.075	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.025	0.009	53.914	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.016	0.022	52.402	0.108	0.108	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.002	0.000	46.533	-0.136	-0.136	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.039	-0.015	47.268	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.021	-0.014	46.859	-0.119	-0.119	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.021	0.024	44.612	0.044	0.044	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.027	-0.023	47.951	-0.127	-0.127	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.856	0.930	47.143	-6.200	-6.200	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.009	-0.006	50.507	-0.150	-0.150	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.849	0.919	51.453	-5.558	-5.558	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.003	-0.002	50.602	-0.116	-0.116	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.843	-0.916	53.726	5.303	5.303	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.019	-0.010	50.627	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.008	-0.001	48.358	0.071	0.071	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.010	-0.011	42.675	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.006	-0.002	45.064	0.095	0.095	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.908	0.955	40.384	-6.843	-6.843	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.026	39.978	0.192	0.192	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.027	-0.001	35.869	0.026	0.026	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.891	0.925	34.855	-8.163	-8.163	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.073	-0.052	35.889	0.264	0.264	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.893	0.936	32.148	-8.888	-8.888	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.024	0.007	36.907	0.171	0.171	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.006	-0.005	33.078	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.827	0.897	36.240	-7.670	-7.670	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.018	-0.002	30.882	0.119	0.119	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.060	0.014	30.943	-0.281	-0.281	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.020	-0.014	30.942	0.255	0.255	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.062	0.032	27.659	0.138	0.138	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.004	0.016	26.106	0.237	0.237	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.021	-0.032	23.294	-0.324	-0.324	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.025	-0.009	26.492	-0.154	-0.154	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.026	0.024	26.510	0.206	0.206	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.021	0.019	28.737	-0.303	-0.303	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.010	31.665	0.164	0.164	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.071	0.053	33.980	-0.254	-0.254	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.063	-0.010	36.275	0.048	0.048	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.052	0.030	38.564	-0.064	-0.064	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	-0.004	42.915	0.065	0.065	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.018	0.011	43.926	-0.084	-0.084	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.070	-0.035	41.929	0.045	0.045	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.031	-0.041	36.469	0.061	0.061	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.051	-0.026	37.002	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	0.005	32.937	0.127	0.127	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.035	-0.016	28.130	-0.124	-0.124	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.011	-0.008	27.352	0.275	0.275	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.014	0.014	23.262	-0.540	-0.540	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.024	-0.011	26.344	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.017	0.013	25.917	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.050	0.019	28.001	-0.206	-0.206	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.732	0.837	26.822	-10.316	-10.316	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.028	0.021	30.015	-0.293	-0.293	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.039	0.006	32.927	-0.134	-0.134	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.017	-0.015	35.082	-0.297	-0.297	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.004	-0.007	35.484	-0.185	-0.185	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.001	-0.013	32.600	0.277	0.277	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.907	0.966	30.443	-9.990	-9.990	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.029	0.015	31.488	0.288	0.288	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.047	-0.033	33.188	-0.110	-0.110	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.005	-0.013	34.944	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.064	0.044	38.379	-0.084	-0.084	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.042	0.016	41.633	0.018	0.018	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.032	0.022	44.776	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.010	0.007	39.929	0.022	0.022	0.000	0.000	0.000	0.000
145	A	145	CYS	-1	0.004	-0.045	41.333	0.120	0.120	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.001	-0.012	42.679	-0.101	-0.101	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.025	0.073	44.885	0.037	0.037	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.049	-0.019	37.554	0.066	0.066	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.006	-0.017	35.925	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.017	-0.010	33.152	0.190	0.190	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.032	-0.037	29.763	-0.181	-0.181	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.036	0.013	26.919	0.634	0.634	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.029	-0.008	27.305	-0.370	-0.370	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.786	-0.865	26.557	9.651	9.651	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	0.004	-0.009	24.849	0.143	0.143	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.816	-0.885	28.301	8.633	8.633	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.043	-0.005	31.053	-0.354	-0.354	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.027	0.019	31.367	0.296	0.296	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.024	-0.036	31.553	-0.351	-0.351	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.039	0.010	32.916	0.243	0.243	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.023	0.003	31.658	-0.101	-0.101	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.022	0.037	34.986	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.008	0.028	36.745	-0.053	-0.053	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.038	0.017	38.571	0.023	0.023	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.021	-0.006	40.213	-0.300	-0.300	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	0.005	0.000	42.330	-0.225	-0.225	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.866	-0.914	40.585	7.667	7.667	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.009	0.004	40.384	-0.211	-0.211	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.055	0.005	42.452	0.095	0.095	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.052	-0.026	39.002	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.033	0.032	38.853	0.188	0.188	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.039	0.002	35.468	0.191	0.191	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.066	-0.045	36.654	-0.086	-0.086	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.048	0.018	37.921	0.148	0.148	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.016	-0.006	39.944	-0.126	-0.126	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.035	-0.006	40.749	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.727	-0.845	38.932	7.481	7.481	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.017	-0.017	38.402	-0.157	-0.157	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.803	-0.868	41.552	6.713	6.713	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.008	0.008	43.613	-0.187	-0.187	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.002	-0.014	43.353	-0.124	-0.124	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.027	-0.002	42.262	0.162	0.162	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.055	-0.013	36.190	0.071	0.071	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.051	0.017	39.910	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.070	-0.020	41.135	-0.133	-0.133	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.016	-0.012	39.841	-0.075	-0.075	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.024	-0.014	45.474	-0.057	-0.057	0.000	0.000	0.000	0.000
188	A	188	ARG	1	-0.701	-0.789	47.990	6.196	6.196	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.941	0.958	49.283	-5.993	-5.993	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.009	0.019	50.307	0.150	0.150	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.005	-0.004	50.448	-0.065	-0.065	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.010	-0.011	50.489	0.054	0.054	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.005	0.014	46.363	0.142	0.142	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.048	0.004	44.030	0.041	0.041	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.002	0.007	38.719	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.026	0.018	40.410	-0.086	-0.086	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.004	-0.003	37.419	0.100	0.100	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.771	-0.893	32.319	9.490	9.490	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	0.007	30.954	-0.062	-0.062	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.012	-0.007	24.893	0.070	0.070	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.034	-0.009	24.773	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.020	-0.020	23.041	0.598	0.598	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.026	0.009	21.372	0.771	0.771	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.004	0.005	20.081	0.852	0.852	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.002	0.019	18.931	0.815	0.815	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.007	-0.010	17.191	1.069	1.069	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.012	0.010	15.479	1.342	1.342	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.026	-0.016	14.402	1.387	1.387	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.019	0.007	13.242	1.216	1.216	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.006	-0.028	10.463	1.689	1.689	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.028	0.014	9.586	2.292	2.292	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.011	-0.010	9.285	1.806	1.806	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.006	0.010	6.016	3.301	3.301	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.041	-0.013	4.909	8.734	8.855	-0.001	-0.002	-0.117	0.000
215	A	215	GLY	0	-0.082	-0.056	4.732	0.461	0.443	-0.001	-0.004	0.024	0.000
216	A	216	ASP	-1	0.025	0.021	4.195	-0.787	-0.466	0.000	-0.038	-0.282	0.000
217	A	217	ARG	1	-0.867	-0.932	5.042	24.181	24.187	-0.001	-0.003	-0.002	0.000
218	A	218	TRP	0	0.919	0.926	3.756	-58.676	-57.972	0.004	-0.161	-0.547	0.000
219	A	219	PHE	0	-0.051	-0.032	8.800	-1.730	-1.730	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.000	-0.004	10.885	-1.400	-1.400	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.013	0.008	8.309	-0.941	-0.941	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.001	-0.004	12.605	-1.023	-1.023	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.970	0.981	13.719	-15.909	-15.909	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.059	-0.020	15.044	-0.585	-0.585	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.061	0.011	16.834	0.360	0.360	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.032	-0.011	19.112	-0.854	-0.854	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.016	0.018	22.124	0.199	0.199	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.093	0.042	24.094	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.022	-0.021	25.610	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.849	-0.932	26.602	11.269	11.269	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.022	0.011	22.251	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.016	0.001	25.566	0.087	0.087	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.019	-0.001	28.298	-0.366	-0.366	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.046	0.025	26.431	-0.327	-0.327	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.014	0.006	26.601	-0.129	-0.129	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.033	0.012	28.116	-0.299	-0.299	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.779	0.883	31.164	-9.783	-9.783	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.017	0.016	28.151	-0.194	-0.194	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.050	-0.024	29.636	-0.030	-0.030	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	0.014	-0.004	22.900	0.384	0.384	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.868	-0.916	28.069	10.255	10.255	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.027	-0.007	27.728	0.394	0.394	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.006	0.007	21.553	0.088	0.088	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.009	-0.018	26.068	-0.275	-0.275	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	0.004	-0.023	23.279	0.351	0.351	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.876	-0.932	24.763	11.341	11.341	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.056	0.025	23.115	0.497	0.497	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.035	-0.019	20.046	0.698	0.698	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.828	-0.912	19.914	13.000	13.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.052	-0.019	20.614	0.572	0.572	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.059	-0.031	16.743	0.585	0.585	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.021	0.022	15.825	1.195	1.195	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.009	-0.016	15.012	1.132	1.132	0.000	0.000	0.000	0.000
254	A	254	SER	0	0.032	0.024	12.307	1.117	1.117	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.045	-0.031	10.873	1.861	1.861	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.018	-0.015	10.767	1.595	1.595	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.053	-0.017	7.433	0.357	0.357	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.039	-0.053	6.265	2.726	2.726	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.006	0.015	6.569	3.345	3.345	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.003	0.011	7.602	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.063	10.646	-1.297	-1.297	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.060	0.028	14.290	0.071	0.071	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.009	-0.011	16.604	-0.146	-0.146	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.791	-0.883	14.017	18.791	18.791	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.022	0.010	11.051	0.007	0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.057	-0.033	15.225	-0.743	-0.743	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.005	0.003	18.008	-0.728	-0.728	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.016	-0.014	14.867	0.058	0.058	0.000	0.000	0.000	0.000
269	A	269	LYS	1	-0.007	0.004	17.207	-0.462	-0.462	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	0.878	0.936	19.519	-13.520	-13.520	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.874	-0.943	19.622	13.530	13.530	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.034	-0.010	16.450	-0.440	-0.440	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.050	-0.019	20.974	-0.540	-0.540	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.077	-0.029	24.342	-0.885	-0.885	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.079	-0.047	22.908	-0.796	-0.796	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.004	0.017	23.626	-0.215	-0.215	0.000	0.000	0.000	0.000
277	A	277	ASN	0	0.008	-0.001	18.834	0.732	0.732	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.057	-0.032	20.042	1.263	1.263	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.023	0.011	21.684	0.271	0.271	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.870	0.959	16.234	-17.927	-17.927	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.017	0.001	15.617	-0.941	-0.941	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.015	0.004	12.769	1.390	1.390	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.010	0.004	10.772	-1.237	-1.237	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.030	-0.006	13.838	-1.173	-1.173	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.035	-0.039	16.921	-1.122	-1.122	0.000	0.000	0.000	0.000
286	A	286	LEU	0	0.026	0.003	18.365	0.789	0.789	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.031	-0.019	21.031	-0.463	-0.463	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	0.000	-0.006	18.868	0.722	0.722	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.804	-0.855	18.877	12.767	12.767	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.721	-0.811	20.054	12.136	12.136	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.819	-0.900	22.208	10.450	10.450	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.027	-0.018	18.370	-0.114	-0.114	0.000	0.000	0.000	0.000
293	A	293	PRO	0	-0.006	-0.008	20.141	0.322	0.322	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.058	0.003	17.813	0.576	0.576	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	0.019	0.021	17.352	0.609	0.609	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.757	-0.817	18.349	12.984	12.984	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.024	0.005	12.955	0.245	0.245	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.015	0.009	13.708	0.692	0.692	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.918	0.965	14.276	-12.475	-12.475	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.041	-0.038	14.435	0.391	0.391	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.045	-0.009	9.551	0.592	0.592	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.021	-0.008	9.942	0.669	0.669	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.057	-0.019	8.553	-0.060	-0.060	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.017	-0.017	3.429	0.278	0.693	0.039	0.057	-0.511	0.002
305	A	305	PHE	0	0.017	-0.001	3.672	-4.000	-2.083	0.012	-0.702	-1.226	-0.001
308	A	509	HOH	0	0.003	-0.013	22.699	-0.034	-0.034	0.000	0.000	0.000	0.000
309	A	517	HOH	0	-0.014	-0.003	18.408	0.061	0.061	0.000	0.000	0.000	0.000
310	A	526	HOH	0	-0.032	-0.027	34.812	-0.107	-0.107	0.000	0.000	0.000	0.000
311	A	528	HOH	0	-0.020	-0.019	24.521	0.145	0.145	0.000	0.000	0.000	0.000
312	A	532	HOH	0	-0.015	-0.003	1.787	-17.014	-18.576	9.370	-4.831	-2.977	0.054
313	A	533	HOH	0	-0.054	-0.045	24.052	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	540	HOH	0	-0.011	-0.020	37.117	-0.018	-0.018	0.000	0.000	0.000	0.000
315	A	544	HOH	0	-0.018	-0.013	39.311	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	550	HOH	0	0.002	-0.015	44.973	-0.064	-0.064	0.000	0.000	0.000	0.000
317	A	556	HOH	0	-0.015	-0.023	38.718	-0.022	-0.022	0.000	0.000	0.000	0.000
318	A	557	HOH	0	-0.016	-0.021	37.767	-0.087	-0.087	0.000	0.000	0.000	0.000
319	A	561	HOH	0	-0.017	-0.011	14.372	0.327	0.327	0.000	0.000	0.000	0.000
320	A	562	HOH	0	-0.024	-0.018	23.024	-0.132	-0.132	0.000	0.000	0.000	0.000
321	A	563	HOH	0	-0.021	-0.018	45.407	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	566	HOH	0	-0.056	-0.044	37.719	0.021	0.021	0.000	0.000	0.000	0.000
323	A	571	HOH	0	-0.032	-0.029	47.662	-0.033	-0.033	0.000	0.000	0.000	0.000
324	A	575	HOH	0	-0.012	-0.031	19.341	-0.185	-0.185	0.000	0.000	0.000	0.000
325	A	580	HOH	0	-0.002	-0.004	16.598	0.070	0.070	0.000	0.000	0.000	0.000
326	A	584	HOH	0	-0.066	-0.038	32.769	0.038	0.038	0.000	0.000	0.000	0.000
327	A	588	HOH	0	-0.031	-0.025	40.763	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	590	HOH	0	0.014	0.012	55.546	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	591	HOH	0	-0.033	-0.035	21.661	0.007	0.007	0.000	0.000	0.000	0.000
330	A	592	HOH	0	-0.021	-0.023	25.366	-0.072	-0.072	0.000	0.000	0.000	0.000
331	A	594	HOH	0	-0.001	0.004	45.266	-0.020	-0.020	0.000	0.000	0.000	0.000
332	A	595	HOH	0	-0.015	-0.011	36.282	-0.106	-0.106	0.000	0.000	0.000	0.000
333	A	596	HOH	0	-0.014	-0.026	35.742	-0.072	-0.072	0.000	0.000	0.000	0.000
334	A	597	HOH	0	-0.033	-0.024	34.908	0.084	0.084	0.000	0.000	0.000	0.000
335	A	599	HOH	0	-0.027	-0.023	43.703	-0.034	-0.034	0.000	0.000	0.000	0.000
336	A	600	HOH	0	-0.020	-0.025	49.345	-0.041	-0.041	0.000	0.000	0.000	0.000
337	A	602	HOH	0	-0.030	-0.032	29.390	-0.153	-0.153	0.000	0.000	0.000	0.000
338	A	605	HOH	0	0.003	-0.001	31.437	0.076	0.076	0.000	0.000	0.000	0.000
339	A	607	HOH	0	0.036	0.013	47.208	-0.029	-0.029	0.000	0.000	0.000	0.000
340	A	608	HOH	0	-0.011	-0.017	33.693	-0.025	-0.025	0.000	0.000	0.000	0.000
341	A	610	HOH	0	-0.012	-0.011	52.446	-0.012	-0.012	0.000	0.000	0.000	0.000
342	A	612	HOH	0	0.009	-0.004	51.684	-0.028	-0.028	0.000	0.000	0.000	0.000
343	A	613	HOH	0	-0.002	-0.008	46.902	0.033	0.033	0.000	0.000	0.000	0.000
344	A	614	HOH	0	-0.014	-0.014	23.898	-0.098	-0.098	0.000	0.000	0.000	0.000
345	A	616	HOH	0	-0.005	-0.007	45.546	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	624	HOH	0	-0.006	-0.007	39.264	0.031	0.031	0.000	0.000	0.000	0.000
347	A	629	HOH	0	-0.015	-0.008	34.370	-0.015	-0.015	0.000	0.000	0.000	0.000
348	A	641	HOH	0	-0.010	-0.016	26.276	0.222	0.222	0.000	0.000	0.000	0.000
349	A	645	HOH	0	0.002	-0.003	39.476	0.037	0.037	0.000	0.000	0.000	0.000
350	A	647	HOH	0	0.029	0.013	39.103	-0.038	-0.038	0.000	0.000	0.000	0.000
351	A	648	HOH	0	0.003	0.000	20.592	0.270	0.270	0.000	0.000	0.000	0.000
352	A	660	HOH	0	0.013	0.002	22.386	0.198	0.198	0.000	0.000	0.000	0.000
353	A	665	HOH	0	-0.003	-0.008	51.468	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	703	HOH	0	0.036	0.019	35.238	-0.090	-0.090	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #307(A:401:JRY )