FMO DATABASE

FMODB ID: P2L7R

Calculation Name: 4AE7-A-Xray27

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AE7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N1Q8

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	299
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2433129.526295
FMO2-HF: Nuclear repulsion	2349665.088508
FMO2-HF: Total energy	-83464.437787
FMO2-MP2: Total energy	-83701.204967

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:51:ACE)

Summations of interaction energy for fragment #1(A:51:ACE)

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.
8.601	7.678	7.948	-3.727	-3.299	-0.022

Interaction energy analysis for fragmet #1(A:51:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.083 / q_NPA : 0.023

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].
3	A	53	LYS	1	0.874	0.957	3.766	1.386	2.128	-0.015	-0.322	-0.405	0.000
4	A	54	ASP	-1	-0.683	-0.814	5.606	0.251	0.251	0.000	0.000	0.000	0.000
5	A	55	TYR	0	-0.039	-0.030	7.344	-0.045	-0.045	0.000	0.000	0.000	0.000
6	A	56	ALA	0	0.012	0.026	9.799	0.013	0.013	0.000	0.000	0.000	0.000
7	A	57	LEU	0	-0.034	-0.009	10.903	0.005	0.005	0.000	0.000	0.000	0.000
8	A	58	PRO	0	0.038	0.028	13.698	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	59	ASN	0	-0.024	0.011	15.529	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	60	ALA	0	0.010	0.001	18.286	0.014	0.014	0.000	0.000	0.000	0.000
11	A	61	SER	0	0.007	0.013	19.536	0.014	0.014	0.000	0.000	0.000	0.000
12	A	62	TRP	0	-0.035	-0.009	15.588	0.012	0.012	0.000	0.000	0.000	0.000
13	A	63	CYS	0	0.036	0.041	22.013	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	64	SER	0	0.032	-0.008	24.915	0.000	0.000	0.000	0.000	0.000	0.000
15	A	65	ASP	-1	-0.735	-0.805	26.798	0.008	0.008	0.000	0.000	0.000	0.000
16	A	66	MET	0	-0.022	-0.003	18.536	0.003	0.003	0.000	0.000	0.000	0.000
17	A	67	LEU	0	0.008	0.008	21.299	0.004	0.004	0.000	0.000	0.000	0.000
18	A	68	SER	0	-0.028	-0.003	23.244	0.003	0.003	0.000	0.000	0.000	0.000
19	A	69	LEU	0	0.051	0.021	23.989	0.001	0.001	0.000	0.000	0.000	0.000
20	A	70	TYR	0	0.023	-0.009	16.025	0.010	0.010	0.000	0.000	0.000	0.000
21	A	71	GLN	0	0.039	0.048	21.013	0.006	0.006	0.000	0.000	0.000	0.000
22	A	72	GLU	-1	-0.879	-0.927	23.012	0.030	0.030	0.000	0.000	0.000	0.000
23	A	73	PHE	0	0.044	-0.005	20.411	0.005	0.005	0.000	0.000	0.000	0.000
24	A	74	LEU	0	-0.020	0.001	17.016	0.008	0.008	0.000	0.000	0.000	0.000
25	A	75	GLU	-1	-0.904	-0.915	20.493	0.004	0.004	0.000	0.000	0.000	0.000
26	A	76	LYS	1	0.920	0.973	22.824	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	77	THR	0	-0.120	-0.097	17.682	0.004	0.004	0.000	0.000	0.000	0.000
28	A	78	LYS	1	0.913	0.986	20.044	0.006	0.006	0.000	0.000	0.000	0.000
29	A	79	SER	0	0.030	0.061	22.779	0.001	0.001	0.000	0.000	0.000	0.000
30	A	80	SER	0	-0.020	-0.015	24.349	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	81	GLY	0	0.006	0.011	22.345	0.005	0.005	0.000	0.000	0.000	0.000
32	A	82	TRP	0	0.008	0.005	20.165	0.016	0.016	0.000	0.000	0.000	0.000
33	A	83	ILE	0	0.001	0.019	14.415	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	84	LYS	1	0.788	0.878	10.504	-0.080	-0.080	0.000	0.000	0.000	0.000
35	A	85	LEU	0	0.003	0.012	11.132	0.029	0.029	0.000	0.000	0.000	0.000
36	A	86	PRO	0	-0.002	0.020	6.206	-0.101	-0.101	0.000	0.000	0.000	0.000
37	A	87	SER	0	-0.028	-0.007	7.896	0.055	0.055	0.000	0.000	0.000	0.000
38	A	88	PHE	0	0.043	0.016	3.174	-1.140	0.028	0.696	-0.794	-1.070	-0.007
39	A	89	LYS	1	1.003	0.980	5.173	0.469	0.505	-0.001	-0.003	-0.032	0.000
40	A	90	SER	0	-0.012	-0.011	5.970	-0.083	-0.083	0.000	0.000	0.000	0.000
41	A	91	ASN	0	0.087	0.028	6.092	0.435	0.435	0.000	0.000	0.000	0.000
42	A	92	ARG	1	0.948	0.991	7.214	-0.201	-0.201	0.000	0.000	0.000	0.000
43	A	93	ASP	-1	-0.918	-0.960	4.845	0.955	0.955	0.000	0.000	0.000	0.000
44	A	94	HIS	0	-0.084	-0.037	2.564	7.040	4.155	7.269	-2.606	-1.778	-0.015
45	A	95	ILE	0	-0.003	-0.001	6.817	-0.208	-0.208	0.000	0.000	0.000	0.000
46	A	96	ARG	1	0.947	0.962	10.567	-0.430	-0.430	0.000	0.000	0.000	0.000
47	A	97	GLY	0	0.033	0.018	11.711	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	98	LEU	0	-0.010	0.019	13.557	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	99	LYS	1	1.007	1.006	15.248	-0.142	-0.142	0.000	0.000	0.000	0.000
50	A	100	LEU	0	-0.029	-0.019	15.414	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	101	PRO	0	-0.008	-0.009	19.280	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	102	NME	0	-0.001	0.014	21.317	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	111	ACE	0	-0.070	-0.049	10.999	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	112	ASP	-1	-0.839	-0.919	11.777	0.019	0.019	0.000	0.000	0.000	0.000
55	A	113	CYS	0	-0.063	-0.018	11.765	0.024	0.024	0.000	0.000	0.000	0.000
56	A	114	ARG	1	0.851	0.925	10.638	0.036	0.036	0.000	0.000	0.000	0.000
57	A	115	ILE	0	-0.040	-0.006	9.600	0.010	0.010	0.000	0.000	0.000	0.000
58	A	116	PHE	0	0.059	0.028	11.790	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	117	THR	0	0.064	0.026	13.718	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	118	ARG	1	0.789	0.891	9.706	-0.120	-0.120	0.000	0.000	0.000	0.000
61	A	119	CYS	0	0.000	0.008	12.759	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	120	ILE	0	-0.004	0.019	15.266	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	121	GLN	0	0.023	-0.019	11.442	0.021	0.021	0.000	0.000	0.000	0.000
64	A	122	VAL	0	-0.002	0.010	14.743	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	123	GLU	-1	-0.732	-0.776	17.453	-0.090	-0.090	0.000	0.000	0.000	0.000
66	A	124	GLY	0	0.034	0.001	18.268	0.002	0.002	0.000	0.000	0.000	0.000
67	A	125	GLN	0	0.086	0.080	20.284	0.015	0.015	0.000	0.000	0.000	0.000
68	A	126	GLY	0	0.036	0.009	18.632	0.008	0.008	0.000	0.000	0.000	0.000
69	A	127	PHE	0	-0.046	-0.025	16.156	0.005	0.005	0.000	0.000	0.000	0.000
70	A	128	GLU	-1	-0.701	-0.800	16.097	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	129	TYR	0	0.017	-0.009	12.243	0.030	0.030	0.000	0.000	0.000	0.000
72	A	130	VAL	0	-0.005	0.001	13.914	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	131	ILE	0	0.011	0.012	13.768	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	132	PHE	0	-0.004	0.000	14.829	0.016	0.016	0.000	0.000	0.000	0.000
75	A	133	PHE	0	0.046	0.005	16.593	0.000	0.000	0.000	0.000	0.000	0.000
76	A	134	GLN	0	0.040	0.020	18.303	0.000	0.000	0.000	0.000	0.000	0.000
77	A	135	PRO	0	0.031	0.008	18.664	0.000	0.000	0.000	0.000	0.000	0.000
78	A	136	THR	0	-0.024	-0.014	21.209	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	137	GLN	0	-0.014	-0.016	24.761	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	138	LYS	1	0.865	0.946	22.619	-0.143	-0.143	0.000	0.000	0.000	0.000
81	A	139	LYS	1	0.935	0.984	22.934	-0.083	-0.083	0.000	0.000	0.000	0.000
82	A	140	SER	0	-0.047	-0.041	18.893	0.005	0.005	0.000	0.000	0.000	0.000
83	A	141	VAL	0	0.019	0.017	19.970	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	142	CYS	0	-0.046	-0.007	18.375	0.008	0.008	0.000	0.000	0.000	0.000
85	A	143	LEU	0	-0.034	-0.006	18.768	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	144	PHE	0	0.070	0.004	18.779	0.005	0.005	0.000	0.000	0.000	0.000
87	A	145	GLN	0	0.065	0.020	20.216	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	146	PRO	0	-0.048	-0.011	21.133	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	147	GLY	0	0.095	0.046	21.951	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	148	SER	0	-0.024	-0.030	23.484	0.006	0.006	0.000	0.000	0.000	0.000
91	A	149	TYR	0	-0.062	-0.021	21.980	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	150	LEU	0	-0.076	-0.035	20.494	0.007	0.007	0.000	0.000	0.000	0.000
93	A	151	GLU	-1	-0.721	-0.786	24.632	0.008	0.008	0.000	0.000	0.000	0.000
94	A	152	GLY	0	-0.027	-0.025	28.406	0.004	0.004	0.000	0.000	0.000	0.000
95	A	153	PRO	0	-0.067	-0.007	31.003	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	154	PRO	0	0.050	-0.001	33.013	0.000	0.000	0.000	0.000	0.000	0.000
97	A	155	GLY	0	0.054	0.047	32.465	0.000	0.000	0.000	0.000	0.000	0.000
98	A	156	PHE	0	-0.015	-0.008	30.948	0.001	0.001	0.000	0.000	0.000	0.000
99	A	157	ALA	0	0.036	0.026	26.156	0.000	0.000	0.000	0.000	0.000	0.000
100	A	158	HIS	0	0.053	0.036	26.651	0.005	0.005	0.000	0.000	0.000	0.000
101	A	159	GLY	0	0.036	0.020	26.967	0.005	0.005	0.000	0.000	0.000	0.000
102	A	160	GLY	0	0.004	-0.017	26.323	0.006	0.006	0.000	0.000	0.000	0.000
103	A	161	SER	0	-0.041	-0.023	22.695	0.008	0.008	0.000	0.000	0.000	0.000
104	A	162	LEU	0	0.051	0.021	22.209	0.009	0.009	0.000	0.000	0.000	0.000
105	A	163	ALA	0	-0.003	-0.008	23.420	0.009	0.009	0.000	0.000	0.000	0.000
106	A	164	ALA	0	0.009	0.008	19.683	0.011	0.011	0.000	0.000	0.000	0.000
107	A	165	MET	0	-0.007	0.010	15.687	0.013	0.013	0.000	0.000	0.000	0.000
108	A	166	MET	0	-0.032	-0.006	19.203	0.013	0.013	0.000	0.000	0.000	0.000
109	A	167	ASP	-1	-0.831	-0.894	19.906	0.171	0.171	0.000	0.000	0.000	0.000
110	A	168	GLU	-1	-0.722	-0.830	12.650	0.367	0.367	0.000	0.000	0.000	0.000
111	A	169	THR	0	-0.012	-0.024	16.053	0.030	0.030	0.000	0.000	0.000	0.000
112	A	170	PHE	0	-0.025	-0.006	17.777	0.009	0.009	0.000	0.000	0.000	0.000
113	A	171	SER	0	-0.017	-0.027	15.966	0.024	0.024	0.000	0.000	0.000	0.000
114	A	172	LYS	1	0.798	0.886	9.871	-0.488	-0.488	0.000	0.000	0.000	0.000
115	A	173	THR	0	-0.009	-0.008	14.922	0.005	0.005	0.000	0.000	0.000	0.000
116	A	174	ALA	0	0.020	0.000	18.085	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	175	PHE	0	0.004	0.019	12.793	0.004	0.004	0.000	0.000	0.000	0.000
118	A	176	LEU	0	0.015	0.004	13.028	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	177	ALA	0	-0.016	0.002	16.790	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	178	GLY	0	-0.005	-0.008	20.147	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	179	GLU	-1	-0.866	-0.914	17.670	0.234	0.234	0.000	0.000	0.000	0.000
122	A	180	GLY	0	0.008	-0.002	19.253	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	181	LEU	0	-0.024	-0.021	14.749	0.034	0.034	0.000	0.000	0.000	0.000
124	A	182	PHE	0	0.013	0.031	18.654	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	183	THR	0	-0.012	-0.022	21.323	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	184	LEU	0	-0.046	-0.019	23.010	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	185	SER	0	-0.008	-0.020	26.699	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	186	LEU	0	0.036	0.021	24.067	0.005	0.005	0.000	0.000	0.000	0.000
129	A	187	ASN	0	0.019	0.067	27.512	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	188	ILE	0	0.040	0.011	26.485	0.001	0.001	0.000	0.000	0.000	0.000
131	A	189	ARG	1	0.861	0.946	30.619	-0.063	-0.063	0.000	0.000	0.000	0.000
132	A	190	PHE	0	0.048	0.012	28.718	0.001	0.001	0.000	0.000	0.000	0.000
133	A	191	LYS	1	0.829	0.921	33.346	-0.042	-0.042	0.000	0.000	0.000	0.000
134	A	192	ASN	0	0.003	0.013	33.792	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	193	LEU	0	0.027	0.025	32.548	0.004	0.004	0.000	0.000	0.000	0.000
136	A	194	ILE	0	0.031	0.014	26.510	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	195	PRO	0	0.010	0.021	30.068	0.000	0.000	0.000	0.000	0.000	0.000
138	A	196	VAL	0	0.034	0.031	26.545	0.002	0.002	0.000	0.000	0.000	0.000
139	A	197	ASP	-1	-0.684	-0.779	25.382	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	198	SER	0	-0.061	0.010	26.455	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	199	LEU	0	-0.020	-0.024	23.288	0.004	0.004	0.000	0.000	0.000	0.000
142	A	200	VAL	0	-0.004	-0.001	24.116	0.001	0.001	0.000	0.000	0.000	0.000
143	A	201	VAL	0	0.004	-0.006	23.534	0.005	0.005	0.000	0.000	0.000	0.000
144	A	202	MET	0	-0.053	-0.026	21.567	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	203	ASP	-1	-0.762	-0.816	22.907	0.071	0.071	0.000	0.000	0.000	0.000
146	A	204	VAL	0	0.012	-0.010	21.729	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	205	GLU	-1	-0.898	-0.955	24.084	0.077	0.077	0.000	0.000	0.000	0.000
148	A	206	VAL	0	0.001	-0.009	23.341	0.002	0.002	0.000	0.000	0.000	0.000
149	A	207	ASP	-1	-0.779	-0.851	26.017	0.077	0.077	0.000	0.000	0.000	0.000
150	A	208	LYS	1	0.865	0.924	28.954	-0.078	-0.078	0.000	0.000	0.000	0.000
151	A	209	ILE	0	-0.013	-0.012	25.182	0.008	0.008	0.000	0.000	0.000	0.000
152	A	210	GLU	-1	-0.903	-0.954	28.872	0.068	0.068	0.000	0.000	0.000	0.000
153	A	211	ASP	-1	-0.932	-0.965	30.797	0.079	0.079	0.000	0.000	0.000	0.000
154	A	212	GLN	0	0.010	0.004	27.390	0.009	0.009	0.000	0.000	0.000	0.000
155	A	213	LYS	1	0.886	0.955	26.672	-0.084	-0.084	0.000	0.000	0.000	0.000
156	A	214	LEU	0	-0.006	0.012	22.222	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	215	TYR	0	-0.028	-0.003	26.012	0.000	0.000	0.000	0.000	0.000	0.000
158	A	216	MET	0	0.009	0.019	21.724	0.004	0.004	0.000	0.000	0.000	0.000
159	A	217	SER	0	-0.005	0.020	26.517	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	218	CYS	0	-0.011	-0.004	24.829	0.005	0.005	0.000	0.000	0.000	0.000
161	A	219	ILE	0	-0.049	-0.012	26.928	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	220	ALA	0	0.028	0.017	26.308	0.003	0.003	0.000	0.000	0.000	0.000
163	A	221	HIS	1	0.794	0.858	27.673	-0.051	-0.051	0.000	0.000	0.000	0.000
164	A	222	SER	0	0.074	0.039	28.316	0.003	0.003	0.000	0.000	0.000	0.000
165	A	223	ARG	1	0.893	0.947	28.357	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	224	ASP	-1	-0.786	-0.889	29.842	0.020	0.020	0.000	0.000	0.000	0.000
167	A	225	GLN	0	-0.026	0.006	31.901	0.004	0.004	0.000	0.000	0.000	0.000
168	A	226	GLN	0	-0.028	-0.001	33.830	0.000	0.000	0.000	0.000	0.000	0.000
169	A	227	THR	0	0.018	0.023	33.555	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	228	VAL	0	-0.017	-0.003	32.347	0.003	0.003	0.000	0.000	0.000	0.000
171	A	229	TYR	0	0.020	0.019	28.936	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	230	ALA	0	-0.002	-0.006	29.004	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	231	LYS	1	0.934	0.978	30.186	-0.048	-0.048	0.000	0.000	0.000	0.000
174	A	232	SER	0	0.007	-0.023	26.253	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	233	SER	0	0.016	0.003	28.442	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	234	GLY	0	0.014	0.015	25.455	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	235	VAL	0	-0.036	-0.003	26.504	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	236	PHE	0	0.019	0.008	19.521	0.000	0.000	0.000	0.000	0.000	0.000
179	A	237	LEU	0	0.002	0.005	23.706	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	238	GLN	0	-0.016	-0.014	22.432	0.007	0.007	0.000	0.000	0.000	0.000
181	A	239	LEU	0	-0.025	-0.009	17.090	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	240	GLN	0	0.024	0.016	21.679	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	241	LEU	0	-0.014	0.002	20.836	0.014	0.014	0.000	0.000	0.000	0.000
184	A	242	GLU	-1	-0.970	-0.993	22.688	0.116	0.116	0.000	0.000	0.000	0.000
185	A	243	GLU	-1	-0.915	-0.924	23.436	0.102	0.102	0.000	0.000	0.000	0.000
186	A	244	GLU	-1	-0.972	-0.979	22.551	0.134	0.134	0.000	0.000	0.000	0.000
187	A	245	SER	0	-0.008	-0.010	25.765	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	246	PRO	0	-0.057	-0.024	24.704	0.007	0.007	0.000	0.000	0.000	0.000
189	A	247	GLN	-1	-0.940	-0.970	20.265	0.066	0.066	0.000	0.000	0.000	0.000
190	A	2003	HOH	0	0.008	0.006	4.794	0.055	0.071	-0.001	-0.002	-0.014	0.000
191	A	2005	HOH	0	-0.003	-0.001	10.799	-0.032	-0.032	0.000	0.000	0.000	0.000
192	A	2006	HOH	0	0.039	0.022	8.419	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	2007	HOH	0	-0.037	-0.035	8.896	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	2008	HOH	0	0.014	0.001	14.069	0.014	0.014	0.000	0.000	0.000	0.000
195	A	2009	HOH	0	-0.036	-0.012	12.915	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	2010	HOH	0	-0.007	-0.011	11.495	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	2011	HOH	0	0.046	0.027	8.123	0.018	0.018	0.000	0.000	0.000	0.000
198	A	2012	HOH	0	-0.039	-0.050	13.555	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	2013	HOH	0	-0.033	-0.027	15.853	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	2015	HOH	0	-0.015	-0.006	19.222	0.002	0.002	0.000	0.000	0.000	0.000
201	A	2016	HOH	0	-0.041	-0.028	24.898	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	2017	HOH	0	-0.045	-0.049	22.181	0.003	0.003	0.000	0.000	0.000	0.000
203	A	2018	HOH	0	-0.006	0.032	24.336	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	2019	HOH	0	-0.063	-0.069	25.073	0.001	0.001	0.000	0.000	0.000	0.000
205	A	2021	HOH	0	0.023	0.010	28.958	0.001	0.001	0.000	0.000	0.000	0.000
206	A	2022	HOH	0	-0.034	-0.027	27.216	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	2024	HOH	0	0.022	0.013	31.233	0.001	0.001	0.000	0.000	0.000	0.000
208	A	2025	HOH	0	0.000	-0.009	31.558	0.001	0.001	0.000	0.000	0.000	0.000
209	A	2026	HOH	0	-0.016	-0.040	30.118	0.000	0.000	0.000	0.000	0.000	0.000
210	A	2028	HOH	0	-0.028	-0.021	26.701	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	2031	HOH	0	0.033	0.025	16.122	0.008	0.008	0.000	0.000	0.000	0.000
212	A	2032	HOH	0	0.006	-0.004	15.014	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	2033	HOH	0	-0.043	-0.032	23.491	0.003	0.003	0.000	0.000	0.000	0.000
214	A	2035	HOH	0	-0.010	-0.031	19.975	0.000	0.000	0.000	0.000	0.000	0.000
215	A	2038	HOH	0	-0.031	-0.021	26.235	0.001	0.001	0.000	0.000	0.000	0.000
216	A	2039	HOH	0	0.001	0.009	29.152	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	2043	HOH	0	-0.014	-0.039	27.164	0.002	0.002	0.000	0.000	0.000	0.000
218	A	2048	HOH	0	-0.077	-0.079	19.324	0.002	0.002	0.000	0.000	0.000	0.000
219	A	2052	HOH	0	-0.023	-0.016	19.766	0.002	0.002	0.000	0.000	0.000	0.000
220	A	2053	HOH	0	0.010	0.000	14.363	0.001	0.001	0.000	0.000	0.000	0.000
221	A	2054	HOH	0	-0.013	-0.006	11.741	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	2055	HOH	0	0.020	0.005	11.700	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	2057	HOH	0	-0.022	-0.035	11.148	0.027	0.027	0.000	0.000	0.000	0.000
224	A	2058	HOH	0	-0.001	-0.002	8.628	0.028	0.028	0.000	0.000	0.000	0.000
225	A	2060	HOH	0	-0.035	-0.029	10.388	0.022	0.022	0.000	0.000	0.000	0.000
226	A	2061	HOH	0	-0.033	-0.028	13.536	0.026	0.026	0.000	0.000	0.000	0.000
227	A	2064	HOH	0	0.029	0.016	10.074	0.038	0.038	0.000	0.000	0.000	0.000
228	A	2068	HOH	0	0.032	0.025	16.947	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	2069	HOH	0	0.005	-0.004	17.362	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	2071	HOH	0	0.013	0.005	15.448	0.001	0.001	0.000	0.000	0.000	0.000
231	A	2072	HOH	0	-0.007	-0.001	14.397	0.007	0.007	0.000	0.000	0.000	0.000
232	A	2074	HOH	0	0.008	0.027	14.841	0.003	0.003	0.000	0.000	0.000	0.000
233	A	2075	HOH	0	-0.023	-0.011	17.466	0.007	0.007	0.000	0.000	0.000	0.000
234	A	2079	HOH	0	0.042	0.023	17.957	0.002	0.002	0.000	0.000	0.000	0.000
235	A	2080	HOH	0	-0.032	-0.020	21.576	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	2081	HOH	0	-0.067	-0.106	16.468	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	2082	HOH	0	-0.112	-0.087	21.519	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	2083	HOH	0	-0.004	0.013	24.099	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	2084	HOH	0	-0.021	-0.023	23.070	0.001	0.001	0.000	0.000	0.000	0.000
240	A	2085	HOH	0	-0.056	-0.076	25.849	0.000	0.000	0.000	0.000	0.000	0.000
241	A	2089	HOH	0	-0.026	-0.039	14.649	0.004	0.004	0.000	0.000	0.000	0.000
242	A	2094	HOH	0	-0.028	-0.039	20.594	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	2097	HOH	0	-0.037	-0.027	26.894	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	2099	HOH	0	-0.018	-0.009	24.436	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	2101	HOH	0	-0.024	-0.019	24.681	0.000	0.000	0.000	0.000	0.000	0.000
246	A	2102	HOH	0	-0.063	-0.066	30.992	0.000	0.000	0.000	0.000	0.000	0.000
247	A	2103	HOH	0	-0.067	-0.071	31.536	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	2104	HOH	0	-0.006	-0.008	31.028	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	2107	HOH	0	-0.062	-0.044	33.069	0.000	0.000	0.000	0.000	0.000	0.000
250	A	2108	HOH	0	-0.002	-0.008	29.774	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	2111	HOH	0	0.017	0.009	13.315	0.026	0.026	0.000	0.000	0.000	0.000
252	A	2112	HOH	0	0.004	0.006	17.346	0.015	0.015	0.000	0.000	0.000	0.000
253	A	2113	HOH	0	-0.028	-0.017	16.222	0.009	0.009	0.000	0.000	0.000	0.000
254	A	2114	HOH	0	0.008	0.015	18.778	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	2115	HOH	0	-0.047	-0.021	21.933	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	2116	HOH	0	0.011	0.001	21.300	0.007	0.007	0.000	0.000	0.000	0.000
257	A	2117	HOH	0	0.016	0.011	20.560	0.004	0.004	0.000	0.000	0.000	0.000
258	A	2119	HOH	0	-0.031	-0.027	29.122	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	2120	HOH	0	0.032	0.026	31.422	0.002	0.002	0.000	0.000	0.000	0.000
260	A	2121	HOH	0	-0.060	-0.080	34.141	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	2122	HOH	0	0.011	0.006	31.102	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	2123	HOH	0	0.006	-0.009	36.627	0.001	0.001	0.000	0.000	0.000	0.000
263	A	2124	HOH	0	-0.040	-0.034	38.249	0.001	0.001	0.000	0.000	0.000	0.000
264	A	2125	HOH	0	-0.024	-0.032	30.609	0.001	0.001	0.000	0.000	0.000	0.000
265	A	2127	HOH	0	0.040	0.022	37.180	0.001	0.001	0.000	0.000	0.000	0.000
266	A	2129	HOH	0	0.030	0.023	36.937	0.001	0.001	0.000	0.000	0.000	0.000
267	A	2130	HOH	0	-0.037	-0.030	34.369	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	2131	HOH	0	-0.007	-0.009	30.792	0.001	0.001	0.000	0.000	0.000	0.000
269	A	2132	HOH	0	-0.023	-0.017	29.794	0.000	0.000	0.000	0.000	0.000	0.000
270	A	2134	HOH	0	-0.045	-0.040	27.863	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	2135	HOH	0	-0.049	-0.038	27.743	0.001	0.001	0.000	0.000	0.000	0.000
272	A	2136	HOH	0	-0.030	-0.049	29.068	0.000	0.000	0.000	0.000	0.000	0.000
273	A	2137	HOH	0	0.006	-0.008	28.928	0.001	0.001	0.000	0.000	0.000	0.000
274	A	2138	HOH	0	-0.021	-0.009	28.644	0.001	0.001	0.000	0.000	0.000	0.000
275	A	2139	HOH	0	-0.069	-0.068	27.505	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	2140	HOH	0	-0.046	-0.038	26.487	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	2142	HOH	0	-0.023	-0.037	29.357	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	2144	HOH	0	0.014	0.016	29.775	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	2145	HOH	0	-0.052	-0.035	31.727	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	2147	HOH	0	-0.067	-0.054	29.946	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	2149	HOH	0	0.031	0.023	35.282	0.000	0.000	0.000	0.000	0.000	0.000
282	A	2150	HOH	0	0.026	0.016	31.205	0.002	0.002	0.000	0.000	0.000	0.000
283	A	2151	HOH	0	0.037	0.022	33.462	0.002	0.002	0.000	0.000	0.000	0.000
284	A	2152	HOH	0	-0.018	-0.016	26.795	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	2153	HOH	0	-0.018	-0.016	33.247	0.000	0.000	0.000	0.000	0.000	0.000
286	A	2156	HOH	0	-0.036	-0.020	34.973	0.001	0.001	0.000	0.000	0.000	0.000
287	A	2157	HOH	0	0.019	0.007	32.219	0.001	0.001	0.000	0.000	0.000	0.000
288	A	2158	HOH	0	-0.013	-0.013	29.151	0.002	0.002	0.000	0.000	0.000	0.000
289	A	2159	HOH	0	-0.023	-0.013	36.512	0.000	0.000	0.000	0.000	0.000	0.000
290	A	2160	HOH	0	-0.071	-0.062	31.614	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	2162	HOH	0	-0.029	-0.024	37.087	0.000	0.000	0.000	0.000	0.000	0.000
292	A	2164	HOH	0	-0.040	-0.023	38.893	0.000	0.000	0.000	0.000	0.000	0.000
293	A	2167	HOH	0	0.044	0.031	33.551	0.001	0.001	0.000	0.000	0.000	0.000
294	A	2169	HOH	0	-0.039	-0.029	24.477	0.002	0.002	0.000	0.000	0.000	0.000
295	A	2170	HOH	0	-0.075	-0.060	29.597	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	2171	HOH	0	-0.021	-0.021	24.129	0.006	0.006	0.000	0.000	0.000	0.000
297	A	2173	HOH	0	0.030	0.017	28.345	0.000	0.000	0.000	0.000	0.000	0.000
298	A	2174	HOH	0	0.003	0.012	22.464	0.000	0.000	0.000	0.000	0.000	0.000
299	A	2175	HOH	0	-0.016	-0.017	21.554	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:ACE)