FMO DATABASE

FMODB ID: PG5R1

Calculation Name: 1UKF-A-Xray17

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UKF

Chain ID: A

ChEMBL ID:

UniProt ID: Q52430

Base Structure: X-ray

Registration Date: 2018-06-01

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	305
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2409807.2449
FMO2-HF: Nuclear repulsion	2328667.743553
FMO2-HF: Total energy	-81139.501347
FMO2-MP2: Total energy	-81371.834395

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:81:SER)

Summations of interaction energy for fragment #1(A:81:SER)

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.
-48.264	-46.789	26.974	-14.989	-13.462	-0.034

Interaction energy analysis for fragmet #1(A:81:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.012

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	83	SER	0	0.063	0.022	2.538	-10.173	-5.754	0.931	-2.471	-2.879	-0.001
4	A	84	ASP	-1	-0.892	-0.936	2.132	-26.558	-26.070	12.060	-6.254	-6.294	-0.078
5	A	85	PHE	0	-0.036	-0.026	4.016	1.639	2.108	0.002	-0.105	-0.366	0.000
6	A	86	SER	0	-0.041	-0.010	6.687	0.849	0.849	0.000	0.000	0.000	0.000
7	A	87	VAL	0	-0.061	-0.042	8.886	-0.290	-0.290	0.000	0.000	0.000	0.000
8	A	88	ALA	0	0.047	0.033	12.271	0.050	0.050	0.000	0.000	0.000	0.000
9	A	89	SER	0	-0.056	-0.013	10.695	0.168	0.168	0.000	0.000	0.000	0.000
10	A	90	ARG	1	0.816	0.861	12.597	0.366	0.366	0.000	0.000	0.000	0.000
11	A	91	ASP	-1	-0.792	-0.847	15.588	0.155	0.155	0.000	0.000	0.000	0.000
12	A	92	VAL	0	0.025	0.009	16.767	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	93	ASN	0	-0.013	-0.021	19.493	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	94	HIS	0	0.076	0.048	21.185	0.035	0.035	0.000	0.000	0.000	0.000
15	A	95	ASN	0	-0.069	-0.046	22.846	0.015	0.015	0.000	0.000	0.000	0.000
16	A	96	ASN	0	-0.027	0.018	23.808	0.027	0.027	0.000	0.000	0.000	0.000
17	A	97	ILE	0	0.045	0.026	24.421	0.004	0.004	0.000	0.000	0.000	0.000
18	A	98	CYS	0	-0.003	0.027	21.473	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	99	ALA	0	0.020	0.000	23.044	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	100	GLY	0	0.036	0.019	25.121	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	101	LEU	0	0.026	0.009	22.079	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	102	SER	0	-0.015	-0.020	21.057	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	103	THR	0	-0.046	-0.028	22.606	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	104	GLU	-1	-0.770	-0.870	25.849	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	105	TRP	0	-0.019	-0.023	18.083	0.015	0.015	0.000	0.000	0.000	0.000
26	A	106	LEU	0	-0.052	-0.038	22.365	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	107	VAL	0	-0.027	-0.003	24.340	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	108	MET	0	0.005	0.042	23.783	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	109	SER	0	-0.002	0.013	21.380	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	110	SER	0	-0.049	-0.042	21.878	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	111	ASP	-1	-0.892	-0.929	24.253	-0.132	-0.132	0.000	0.000	0.000	0.000
32	A	112	GLY	0	0.002	0.015	24.143	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	113	ASP	-1	-0.849	-0.915	20.011	-0.416	-0.416	0.000	0.000	0.000	0.000
34	A	114	ALA	0	0.038	0.002	16.336	0.031	0.031	0.000	0.000	0.000	0.000
35	A	115	GLU	-1	-0.810	-0.921	15.867	-0.650	-0.650	0.000	0.000	0.000	0.000
36	A	116	SER	0	0.002	0.015	19.124	0.058	0.058	0.000	0.000	0.000	0.000
37	A	117	ARG	1	0.785	0.875	18.276	0.317	0.317	0.000	0.000	0.000	0.000
38	A	118	MET	0	-0.048	-0.017	16.564	0.066	0.066	0.000	0.000	0.000	0.000
39	A	119	ASP	-1	-0.750	-0.844	20.017	-0.294	-0.294	0.000	0.000	0.000	0.000
40	A	120	HIS	0	-0.010	0.020	22.826	0.015	0.015	0.000	0.000	0.000	0.000
41	A	121	LEU	0	-0.041	-0.026	20.967	0.028	0.028	0.000	0.000	0.000	0.000
42	A	122	ASP	-1	-0.699	-0.814	21.470	-0.155	-0.155	0.000	0.000	0.000	0.000
43	A	123	TYR	0	-0.082	-0.043	20.550	0.026	0.026	0.000	0.000	0.000	0.000
44	A	124	ASN	0	-0.056	-0.017	25.776	0.008	0.008	0.000	0.000	0.000	0.000
45	A	125	GLY	0	0.025	0.029	27.036	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	126	GLU	-1	-0.833	-0.923	28.003	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	127	GLY	0	0.011	0.002	26.737	0.016	0.016	0.000	0.000	0.000	0.000
48	A	128	GLN	0	-0.004	0.020	23.966	0.042	0.042	0.000	0.000	0.000	0.000
49	A	129	SER	0	0.029	0.008	27.253	0.022	0.022	0.000	0.000	0.000	0.000
50	A	130	ARG	1	0.925	0.970	29.808	0.013	0.013	0.000	0.000	0.000	0.000
51	A	131	GLY	0	0.030	-0.001	27.228	0.013	0.013	0.000	0.000	0.000	0.000
52	A	132	SER	0	0.003	0.004	28.222	0.024	0.024	0.000	0.000	0.000	0.000
53	A	133	GLU	-1	-0.931	-0.970	30.158	0.011	0.011	0.000	0.000	0.000	0.000
54	A	134	ARG	1	0.799	0.886	28.850	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	135	HIS	0	-0.010	-0.010	26.692	0.009	0.009	0.000	0.000	0.000	0.000
56	A	136	GLN	0	-0.041	-0.017	30.202	0.008	0.008	0.000	0.000	0.000	0.000
57	A	137	VAL	0	0.024	0.039	33.372	0.005	0.005	0.000	0.000	0.000	0.000
58	A	138	TYR	0	-0.062	-0.044	28.100	0.014	0.014	0.000	0.000	0.000	0.000
59	A	139	ASN	0	0.040	0.004	31.499	0.020	0.020	0.000	0.000	0.000	0.000
60	A	140	ASP	-1	-0.792	-0.872	33.681	0.071	0.071	0.000	0.000	0.000	0.000
61	A	141	ALA	0	0.020	0.020	34.482	0.001	0.001	0.000	0.000	0.000	0.000
62	A	142	LEU	0	-0.005	0.003	31.147	0.005	0.005	0.000	0.000	0.000	0.000
63	A	143	ARG	1	0.857	0.929	34.790	-0.079	-0.079	0.000	0.000	0.000	0.000
64	A	144	ALA	0	0.011	0.004	37.795	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	145	ALA	0	0.022	0.017	36.259	0.000	0.000	0.000	0.000	0.000	0.000
66	A	146	LEU	0	-0.013	-0.010	34.579	0.003	0.003	0.000	0.000	0.000	0.000
67	A	147	SER	0	-0.041	-0.011	38.492	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	148	ASN	0	-0.067	-0.027	41.517	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	149	ASP	-1	-0.960	-0.966	40.775	0.115	0.115	0.000	0.000	0.000	0.000
70	A	150	ASP	-1	-0.800	-0.861	37.163	0.143	0.143	0.000	0.000	0.000	0.000
71	A	151	GLU	-1	-0.895	-0.945	36.251	0.183	0.183	0.000	0.000	0.000	0.000
72	A	152	ALA	0	-0.047	-0.019	32.727	0.015	0.015	0.000	0.000	0.000	0.000
73	A	153	PRO	0	0.043	0.020	33.175	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	154	PHE	0	0.012	-0.009	28.515	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	155	PHE	0	-0.018	-0.010	27.175	0.005	0.005	0.000	0.000	0.000	0.000
76	A	156	THR	0	0.027	0.009	30.677	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	157	ALA	0	0.018	0.014	31.029	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	158	SER	0	-0.010	-0.016	27.427	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	159	THR	0	-0.007	-0.008	29.267	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	160	ALA	0	0.035	0.027	31.684	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	161	VAL	0	0.019	0.014	28.330	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	162	ILE	0	-0.020	-0.007	27.506	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	163	GLU	-1	-0.854	-0.916	30.405	0.078	0.078	0.000	0.000	0.000	0.000
84	A	164	ASP	-1	-0.788	-0.858	33.753	0.031	0.031	0.000	0.000	0.000	0.000
85	A	165	ALA	0	-0.048	-0.019	30.645	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	166	GLY	0	-0.004	0.011	32.613	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	167	PHE	0	-0.042	-0.002	27.735	0.000	0.000	0.000	0.000	0.000	0.000
88	A	168	SER	0	0.035	0.025	32.192	0.005	0.005	0.000	0.000	0.000	0.000
89	A	169	LEU	0	0.021	0.001	29.331	0.006	0.006	0.000	0.000	0.000	0.000
90	A	170	ARG	1	0.832	0.918	29.519	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	171	ARG	1	0.853	0.908	28.960	-0.150	-0.150	0.000	0.000	0.000	0.000
92	A	172	GLU	-1	-0.768	-0.845	30.656	0.176	0.176	0.000	0.000	0.000	0.000
93	A	173	PRO	0	-0.004	0.008	27.711	0.016	0.016	0.000	0.000	0.000	0.000
94	A	174	LYS	1	0.824	0.935	23.189	-0.372	-0.372	0.000	0.000	0.000	0.000
95	A	175	THR	0	0.020	0.006	23.998	0.004	0.004	0.000	0.000	0.000	0.000
96	A	176	VAL	0	-0.077	-0.027	19.208	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	177	HIS	0	0.045	0.002	20.691	0.048	0.048	0.000	0.000	0.000	0.000
98	A	178	ALA	0	0.002	0.007	17.682	0.026	0.026	0.000	0.000	0.000	0.000
99	A	179	SER	0	-0.056	-0.026	18.761	0.017	0.017	0.000	0.000	0.000	0.000
100	A	180	GLY	0	0.019	0.013	19.086	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	181	GLY	0	0.011	0.000	15.096	0.040	0.040	0.000	0.000	0.000	0.000
102	A	182	SER	0	0.036	-0.012	10.018	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	183	ALA	0	0.010	0.000	11.497	0.065	0.065	0.000	0.000	0.000	0.000
104	A	184	GLN	0	-0.013	-0.004	12.322	-0.107	-0.107	0.000	0.000	0.000	0.000
105	A	185	LEU	0	0.031	0.028	14.484	-0.080	-0.080	0.000	0.000	0.000	0.000
106	A	186	GLY	0	0.061	0.015	12.136	-0.095	-0.095	0.000	0.000	0.000	0.000
107	A	187	GLN	0	0.017	0.005	13.171	-0.219	-0.219	0.000	0.000	0.000	0.000
108	A	188	THR	0	-0.006	0.005	15.312	-0.138	-0.138	0.000	0.000	0.000	0.000
109	A	189	VAL	0	0.051	0.023	15.659	-0.084	-0.084	0.000	0.000	0.000	0.000
110	A	190	ALA	0	0.029	0.023	13.985	-0.093	-0.093	0.000	0.000	0.000	0.000
111	A	191	HIS	0	-0.019	0.009	16.092	-0.094	-0.094	0.000	0.000	0.000	0.000
112	A	192	ASP	-1	-0.749	-0.812	19.279	0.319	0.319	0.000	0.000	0.000	0.000
113	A	193	VAL	0	-0.008	-0.001	16.753	-0.058	-0.058	0.000	0.000	0.000	0.000
114	A	194	ALA	0	0.011	0.024	15.728	-0.064	-0.064	0.000	0.000	0.000	0.000
115	A	195	GLN	0	-0.044	-0.021	17.762	-0.054	-0.054	0.000	0.000	0.000	0.000
116	A	196	SER	0	0.025	-0.016	21.194	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	197	GLY	0	-0.019	0.000	22.649	0.014	0.014	0.000	0.000	0.000	0.000
118	A	198	ARG	1	0.755	0.883	22.275	-0.199	-0.199	0.000	0.000	0.000	0.000
119	A	199	LYS	1	0.954	1.000	22.087	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	200	HIS	0	-0.002	-0.007	20.807	0.007	0.007	0.000	0.000	0.000	0.000
121	A	201	LEU	0	0.076	0.065	21.612	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	202	LEU	0	-0.066	-0.050	17.034	0.019	0.019	0.000	0.000	0.000	0.000
123	A	203	SER	0	0.017	0.026	20.583	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	204	LEU	0	0.007	-0.002	15.075	0.032	0.032	0.000	0.000	0.000	0.000
125	A	205	ARG	1	0.931	0.959	19.169	-0.368	-0.368	0.000	0.000	0.000	0.000
126	A	206	PHE	0	0.026	0.000	16.273	0.041	0.041	0.000	0.000	0.000	0.000
127	A	207	ALA	0	0.007	-0.013	20.603	-0.054	-0.054	0.000	0.000	0.000	0.000
128	A	208	ASN	0	-0.059	-0.015	21.860	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	209	VAL	0	-0.007	-0.019	24.533	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	210	GLN	0	0.037	0.041	22.109	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	211	GLY	0	0.012	-0.001	22.430	0.037	0.037	0.000	0.000	0.000	0.000
132	A	212	HIS	0	-0.041	-0.041	16.752	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	213	ALA	0	-0.002	0.004	19.820	0.036	0.036	0.000	0.000	0.000	0.000
134	A	214	ILE	0	0.033	0.026	14.969	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	215	ALA	0	0.019	0.009	18.082	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	216	CYS	0	-0.055	-0.010	16.697	0.007	0.007	0.000	0.000	0.000	0.000
137	A	217	SER	0	0.041	0.015	18.143	0.013	0.013	0.000	0.000	0.000	0.000
138	A	218	CYS	0	-0.029	0.009	18.387	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	219	GLU	-1	-0.770	-0.852	19.405	-0.137	-0.137	0.000	0.000	0.000	0.000
140	A	220	GLY	0	0.056	0.022	20.430	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	221	SER	0	-0.013	-0.012	16.819	0.048	0.048	0.000	0.000	0.000	0.000
142	A	222	GLN	0	-0.008	-0.007	15.814	0.055	0.055	0.000	0.000	0.000	0.000
143	A	223	PHE	0	-0.002	-0.004	12.473	0.057	0.057	0.000	0.000	0.000	0.000
144	A	224	LYS	1	0.874	0.940	13.730	0.130	0.130	0.000	0.000	0.000	0.000
145	A	225	LEU	0	-0.011	-0.008	12.104	0.112	0.112	0.000	0.000	0.000	0.000
146	A	226	PHE	0	0.073	0.032	14.131	-0.086	-0.086	0.000	0.000	0.000	0.000
147	A	227	ASP	-1	-0.699	-0.815	13.579	0.571	0.571	0.000	0.000	0.000	0.000
148	A	228	PRO	0	0.003	0.008	15.502	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	229	ASN	0	0.018	0.003	15.102	-0.117	-0.117	0.000	0.000	0.000	0.000
150	A	230	LEU	0	-0.061	-0.021	9.879	0.010	0.010	0.000	0.000	0.000	0.000
151	A	231	GLY	0	0.101	0.079	12.697	-0.157	-0.157	0.000	0.000	0.000	0.000
152	A	232	GLU	-1	-0.751	-0.855	14.125	-0.208	-0.208	0.000	0.000	0.000	0.000
153	A	233	PHE	0	0.007	-0.012	7.524	-0.174	-0.174	0.000	0.000	0.000	0.000
154	A	234	GLN	0	-0.020	-0.016	10.203	0.190	0.190	0.000	0.000	0.000	0.000
155	A	235	SER	0	0.037	0.012	9.173	-0.236	-0.236	0.000	0.000	0.000	0.000
156	A	236	SER	0	0.002	0.021	10.670	0.099	0.099	0.000	0.000	0.000	0.000
157	A	237	ARG	1	0.903	0.906	12.556	0.037	0.037	0.000	0.000	0.000	0.000
158	A	238	SER	0	-0.057	-0.037	13.227	0.112	0.112	0.000	0.000	0.000	0.000
159	A	239	ALA	0	0.021	0.019	8.114	0.135	0.135	0.000	0.000	0.000	0.000
160	A	240	ALA	0	0.041	0.039	9.030	0.289	0.289	0.000	0.000	0.000	0.000
161	A	241	PRO	0	-0.006	-0.007	10.858	0.167	0.167	0.000	0.000	0.000	0.000
162	A	242	GLN	0	-0.005	0.003	5.839	-0.405	-0.405	0.000	0.000	0.000	0.000
163	A	243	LEU	0	0.036	0.034	6.556	1.019	1.019	0.000	0.000	0.000	0.000
164	A	244	ILE	0	0.000	-0.002	7.766	0.152	0.152	0.000	0.000	0.000	0.000
165	A	245	LYS	1	0.828	0.917	7.662	-3.260	-3.260	0.000	0.000	0.000	0.000
166	A	246	GLY	0	0.024	0.019	5.186	0.222	0.222	0.000	0.000	0.000	0.000
167	A	247	LEU	0	0.022	0.022	5.847	0.037	0.037	0.000	0.000	0.000	0.000
168	A	248	ILE	0	-0.011	-0.009	8.903	-0.126	-0.126	0.000	0.000	0.000	0.000
169	A	249	ASP	-1	-0.758	-0.875	6.944	2.924	2.924	0.000	0.000	0.000	0.000
170	A	250	HIS	0	-0.019	0.006	7.766	-0.151	-0.151	0.000	0.000	0.000	0.000
171	A	251	TYR	0	0.016	-0.011	9.011	-0.244	-0.244	0.000	0.000	0.000	0.000
172	A	252	ASN	0	0.048	0.019	12.130	-0.271	-0.271	0.000	0.000	0.000	0.000
173	A	253	SER	0	-0.121	-0.055	10.191	-0.128	-0.128	0.000	0.000	0.000	0.000
174	A	254	LEU	0	-0.027	0.006	12.277	-0.141	-0.141	0.000	0.000	0.000	0.000
175	A	255	ASN	0	-0.049	-0.027	14.682	-0.107	-0.107	0.000	0.000	0.000	0.000
176	A	256	TYR	0	-0.042	-0.003	16.076	-0.103	-0.103	0.000	0.000	0.000	0.000
177	A	257	ASP	-1	-0.867	-0.952	16.403	0.811	0.811	0.000	0.000	0.000	0.000
178	A	258	VAL	0	-0.007	0.025	14.508	-0.105	-0.105	0.000	0.000	0.000	0.000
179	A	259	ALA	0	0.082	0.052	17.413	0.033	0.033	0.000	0.000	0.000	0.000
180	A	260	CYS	0	-0.056	-0.034	20.143	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	261	VAL	0	0.018	0.021	16.525	0.012	0.012	0.000	0.000	0.000	0.000
182	A	262	ASN	0	-0.016	-0.012	19.892	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	263	GLH	0	-0.058	-0.062	20.691	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	264	PHE	0	0.048	0.025	23.113	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	265	ARG	1	0.869	0.927	25.099	-0.168	-0.168	0.000	0.000	0.000	0.000
186	A	266	VAL	0	0.042	0.018	26.001	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	267	SER	0	-0.045	-0.038	27.427	0.003	0.003	0.000	0.000	0.000	0.000
188	A	268	VAL	-1	-0.865	-0.915	29.909	0.043	0.043	0.000	0.000	0.000	0.000
189	A	269	HOH	0	0.056	0.036	16.077	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	270	HOH	0	-0.033	-0.024	39.919	0.000	0.000	0.000	0.000	0.000	0.000
191	A	271	HOH	0	-0.025	-0.024	16.143	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	272	HOH	0	0.006	0.003	27.702	0.000	0.000	0.000	0.000	0.000	0.000
193	A	274	HOH	0	-0.033	-0.022	22.781	0.002	0.002	0.000	0.000	0.000	0.000
194	A	275	HOH	0	-0.026	-0.021	35.715	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	276	HOH	0	0.014	0.026	10.767	-0.120	-0.120	0.000	0.000	0.000	0.000
196	A	277	HOH	0	-0.035	-0.036	18.499	0.002	0.002	0.000	0.000	0.000	0.000
197	A	278	HOH	0	-0.025	-0.036	20.000	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	279	HOH	0	-0.020	-0.011	22.490	0.010	0.010	0.000	0.000	0.000	0.000
199	A	280	HOH	0	-0.007	-0.004	29.454	0.005	0.005	0.000	0.000	0.000	0.000
200	A	281	HOH	0	-0.011	-0.005	18.230	0.010	0.010	0.000	0.000	0.000	0.000
201	A	282	HOH	0	0.035	0.026	14.690	0.015	0.015	0.000	0.000	0.000	0.000
202	A	283	HOH	0	-0.051	-0.037	19.632	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	284	HOH	0	0.032	0.020	23.332	0.003	0.003	0.000	0.000	0.000	0.000
204	A	285	HOH	0	-0.033	-0.028	24.670	0.010	0.010	0.000	0.000	0.000	0.000
205	A	286	HOH	0	0.060	0.047	26.831	0.004	0.004	0.000	0.000	0.000	0.000
206	A	287	HOH	0	-0.001	-0.004	10.091	0.076	0.076	0.000	0.000	0.000	0.000
207	A	288	HOH	0	0.030	0.018	27.559	0.004	0.004	0.000	0.000	0.000	0.000
208	A	291	HOH	0	-0.061	-0.033	34.308	0.000	0.000	0.000	0.000	0.000	0.000
209	A	293	HOH	0	-0.020	-0.015	35.104	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	294	HOH	0	-0.036	-0.005	14.987	0.044	0.044	0.000	0.000	0.000	0.000
211	A	295	HOH	0	-0.018	-0.015	22.255	0.004	0.004	0.000	0.000	0.000	0.000
212	A	299	HOH	0	-0.052	-0.032	21.427	0.005	0.005	0.000	0.000	0.000	0.000
213	A	300	HOH	0	-0.030	-0.021	26.243	0.003	0.003	0.000	0.000	0.000	0.000
214	A	301	HOH	0	-0.027	-0.023	15.056	0.040	0.040	0.000	0.000	0.000	0.000
215	A	302	HOH	0	-0.037	-0.021	37.407	0.002	0.002	0.000	0.000	0.000	0.000
216	A	303	HOH	0	-0.015	-0.017	24.115	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	304	HOH	0	0.061	0.054	23.852	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	305	HOH	0	-0.037	-0.035	27.769	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	308	HOH	0	-0.017	-0.018	26.027	0.007	0.007	0.000	0.000	0.000	0.000
220	A	312	HOH	0	-0.029	-0.020	25.284	0.009	0.009	0.000	0.000	0.000	0.000
221	A	314	HOH	0	-0.031	-0.033	23.535	0.009	0.009	0.000	0.000	0.000	0.000
222	A	315	HOH	0	0.013	0.004	11.950	0.064	0.064	0.000	0.000	0.000	0.000
223	A	317	HOH	0	-0.033	-0.031	24.355	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	318	HOH	0	0.021	0.020	22.160	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	319	HOH	0	-0.030	-0.020	37.683	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	320	HOH	0	-0.003	-0.009	16.638	0.014	0.014	0.000	0.000	0.000	0.000
227	A	321	HOH	0	-0.003	-0.013	25.650	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	322	HOH	0	-0.052	-0.038	14.864	-0.028	-0.028	0.000	0.000	0.000	0.000
229	A	323	HOH	0	-0.038	-0.025	28.208	0.001	0.001	0.000	0.000	0.000	0.000
230	A	324	HOH	0	0.014	0.005	23.696	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	325	HOH	0	-0.055	-0.039	9.364	0.105	0.105	0.000	0.000	0.000	0.000
232	A	326	HOH	0	0.024	0.021	34.147	0.001	0.001	0.000	0.000	0.000	0.000
233	A	329	HOH	0	0.003	0.004	19.179	0.020	0.020	0.000	0.000	0.000	0.000
234	A	330	HOH	0	-0.016	-0.003	26.431	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	331	HOH	0	0.001	-0.002	28.444	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	332	HOH	0	0.002	0.012	26.479	0.009	0.009	0.000	0.000	0.000	0.000
237	A	335	HOH	0	-0.008	-0.017	25.223	0.009	0.009	0.000	0.000	0.000	0.000
238	A	336	HOH	0	-0.046	-0.030	21.484	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	338	HOH	0	-0.013	-0.004	25.806	0.012	0.012	0.000	0.000	0.000	0.000
240	A	339	HOH	0	-0.013	-0.020	21.798	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	340	HOH	0	-0.014	0.002	8.249	0.257	0.257	0.000	0.000	0.000	0.000
242	A	341	HOH	0	-0.033	-0.022	10.780	0.041	0.041	0.000	0.000	0.000	0.000
243	A	344	HOH	0	-0.002	-0.004	29.295	0.006	0.006	0.000	0.000	0.000	0.000
244	A	345	HOH	0	0.000	0.002	34.415	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	348	HOH	0	-0.045	-0.034	23.276	0.014	0.014	0.000	0.000	0.000	0.000
246	A	349	HOH	0	-0.032	-0.020	24.906	0.007	0.007	0.000	0.000	0.000	0.000
247	A	351	HOH	0	-0.013	-0.012	26.240	0.002	0.002	0.000	0.000	0.000	0.000
248	A	352	HOH	0	0.010	0.006	13.768	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	353	HOH	0	0.002	-0.009	25.364	0.000	0.000	0.000	0.000	0.000	0.000
250	A	354	HOH	0	0.018	0.003	34.406	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	356	HOH	0	0.002	-0.001	13.550	0.040	0.040	0.000	0.000	0.000	0.000
252	A	357	HOH	0	-0.050	-0.031	35.485	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	359	HOH	0	-0.053	-0.033	6.759	0.048	0.048	0.000	0.000	0.000	0.000
254	A	361	HOH	0	-0.039	-0.029	5.208	0.747	0.747	0.000	0.000	0.000	0.000
255	A	362	HOH	0	-0.029	-0.032	38.198	0.002	0.002	0.000	0.000	0.000	0.000
256	A	363	HOH	0	-0.002	-0.003	1.937	-5.977	-7.663	5.443	-1.973	-1.784	0.020
257	A	365	HOH	0	-0.004	-0.013	26.784	0.004	0.004	0.000	0.000	0.000	0.000
258	A	366	HOH	0	-0.045	-0.029	37.382	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	369	HOH	0	-0.016	-0.009	22.808	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	373	HOH	0	-0.006	-0.021	28.674	0.003	0.003	0.000	0.000	0.000	0.000
261	A	375	HOH	0	-0.027	-0.015	20.647	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	376	HOH	0	-0.037	-0.024	39.300	0.004	0.004	0.000	0.000	0.000	0.000
263	A	377	HOH	0	-0.037	-0.024	41.630	0.000	0.000	0.000	0.000	0.000	0.000
264	A	378	HOH	0	-0.033	-0.016	19.189	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	379	HOH	0	0.012	0.009	26.080	0.005	0.005	0.000	0.000	0.000	0.000
266	A	380	HOH	0	-0.045	-0.035	23.825	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	382	HOH	0	0.017	0.013	37.756	0.003	0.003	0.000	0.000	0.000	0.000
268	A	383	HOH	0	-0.023	-0.014	37.504	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	384	HOH	0	-0.031	-0.023	28.761	0.001	0.001	0.000	0.000	0.000	0.000
270	A	385	HOH	0	-0.023	-0.024	22.895	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	387	HOH	0	-0.035	-0.031	31.725	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	390	HOH	0	-0.030	-0.031	35.032	0.002	0.002	0.000	0.000	0.000	0.000
273	A	394	HOH	0	-0.032	-0.022	16.148	0.054	0.054	0.000	0.000	0.000	0.000
274	A	396	HOH	0	-0.032	-0.030	30.559	0.003	0.003	0.000	0.000	0.000	0.000
275	A	397	HOH	0	-0.052	-0.043	35.497	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	398	HOH	0	-0.008	-0.017	23.769	0.000	0.000	0.000	0.000	0.000	0.000
277	A	399	HOH	0	-0.037	-0.035	32.382	0.000	0.000	0.000	0.000	0.000	0.000
278	A	400	HOH	0	-0.039	-0.019	20.538	0.010	0.010	0.000	0.000	0.000	0.000
279	A	401	HOH	0	-0.016	-0.023	22.613	0.013	0.013	0.000	0.000	0.000	0.000
280	A	402	HOH	0	0.001	-0.015	21.045	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	404	HOH	0	0.037	0.027	28.305	0.007	0.007	0.000	0.000	0.000	0.000
282	A	405	HOH	0	-0.078	-0.055	33.823	0.006	0.006	0.000	0.000	0.000	0.000
283	A	407	HOH	0	-0.030	-0.027	17.243	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	409	HOH	0	0.031	0.025	15.146	0.055	0.055	0.000	0.000	0.000	0.000
285	A	411	HOH	0	-0.069	-0.061	10.996	0.064	0.064	0.000	0.000	0.000	0.000
286	A	412	HOH	0	-0.028	-0.016	4.424	-0.845	-0.810	-0.001	-0.006	-0.029	0.000
287	A	414	HOH	0	0.007	-0.002	14.247	0.047	0.047	0.000	0.000	0.000	0.000
288	A	416	HOH	0	0.020	0.017	35.493	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	420	HOH	0	-0.029	-0.029	39.148	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	426	HOH	0	-0.028	-0.034	26.553	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	427	HOH	0	-0.024	-0.013	34.352	0.001	0.001	0.000	0.000	0.000	0.000
292	A	428	HOH	0	-0.044	-0.030	31.795	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	431	HOH	0	-0.083	-0.056	23.839	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	434	HOH	0	-0.038	-0.029	22.667	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	445	HOH	0	-0.006	-0.011	24.429	0.009	0.009	0.000	0.000	0.000	0.000
296	A	446	HOH	0	-0.031	-0.028	20.821	-0.019	-0.019	0.000	0.000	0.000	0.000
297	A	449	HOH	0	-0.031	-0.022	33.163	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	450	HOH	0	-0.033	-0.021	18.735	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	452	HOH	0	-0.026	-0.021	1.992	-7.687	-9.937	8.539	-4.180	-2.110	0.025
300	A	454	HOH	0	-0.043	-0.027	27.519	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	462	HOH	0	-0.039	-0.028	36.877	0.000	0.000	0.000	0.000	0.000	0.000
302	A	466	HOH	0	0.043	0.025	39.485	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	468	HOH	0	-0.014	-0.019	9.957	0.034	0.034	0.000	0.000	0.000	0.000
304	A	472	HOH	0	-0.034	-0.030	20.976	0.000	0.000	0.000	0.000	0.000	0.000
305	A	475	HOH	0	-0.033	-0.019	32.789	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:81:SER)