FMO DATABASE

FMODB ID: P2L8R

Calculation Name: 3KB5-A-Xray33

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KB5

Chain ID: A

ChEMBL ID:

UniProt ID: Q6ZMU5

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

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	303
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2578209.950256
FMO2-HF: Nuclear repulsion	2495084.253986
FMO2-HF: Total energy	-83125.696269
FMO2-MP2: Total energy	-83368.557869

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:278:ARG)

Summations of interaction energy for fragment #1(A:278:ARG)

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.
-124.873	-129.168	38.611	-17.322	-16.992	-0.138

Interaction energy analysis for fragmet #1(A:278:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.878 / q_NPA : 0.917

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	280	MET	0	0.024	0.013	2.710	0.007	3.051	0.060	-1.510	-1.594	-0.003
4	A	281	PHE	0	0.011	-0.003	2.352	0.299	2.176	0.812	-1.217	-1.471	-0.004
5	A	282	ARG	1	0.831	0.919	4.442	31.893	32.040	-0.001	-0.019	-0.126	0.000
6	A	283	ALA	0	0.005	0.000	6.446	2.379	2.379	0.000	0.000	0.000	0.000
7	A	284	LEU	0	-0.042	-0.021	7.190	1.608	1.608	0.000	0.000	0.000	0.000
8	A	285	MET	0	-0.049	0.006	8.055	1.429	1.429	0.000	0.000	0.000	0.000
9	A	286	PRO	0	0.019	0.021	10.903	0.449	0.449	0.000	0.000	0.000	0.000
10	A	287	ALA	0	-0.006	-0.007	14.305	-0.598	-0.598	0.000	0.000	0.000	0.000
11	A	288	LEU	0	-0.009	-0.012	14.521	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	289	GLU	-1	-0.787	-0.872	16.984	-12.370	-12.370	0.000	0.000	0.000	0.000
13	A	290	GLU	-1	-0.940	-0.940	19.717	-11.320	-11.320	0.000	0.000	0.000	0.000
14	A	291	LEU	0	-0.044	-0.029	20.727	0.436	0.436	0.000	0.000	0.000	0.000
15	A	292	THR	0	0.007	-0.003	24.072	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	293	PHE	0	-0.028	-0.016	23.182	0.184	0.184	0.000	0.000	0.000	0.000
17	A	294	ASP	-1	-0.692	-0.832	28.027	-8.960	-8.960	0.000	0.000	0.000	0.000
18	A	295	PRO	0	0.004	-0.016	31.406	0.028	0.028	0.000	0.000	0.000	0.000
19	A	296	SER	0	-0.042	-0.018	33.903	0.152	0.152	0.000	0.000	0.000	0.000
20	A	297	SER	0	-0.008	0.010	32.282	0.039	0.039	0.000	0.000	0.000	0.000
21	A	298	ALA	0	0.000	0.002	32.272	-0.110	-0.110	0.000	0.000	0.000	0.000
22	A	299	HIS	0	0.110	0.091	32.892	0.307	0.307	0.000	0.000	0.000	0.000
23	A	300	PRO	0	0.007	0.020	34.750	-0.103	-0.103	0.000	0.000	0.000	0.000
24	A	301	SER	0	-0.072	-0.023	34.383	0.009	0.009	0.000	0.000	0.000	0.000
25	A	302	LEU	0	-0.028	-0.004	30.026	-0.139	-0.139	0.000	0.000	0.000	0.000
26	A	303	VAL	0	0.002	0.017	32.358	0.351	0.351	0.000	0.000	0.000	0.000
27	A	304	VAL	0	0.027	0.014	29.565	-0.394	-0.394	0.000	0.000	0.000	0.000
28	A	305	SER	0	-0.039	-0.016	29.899	0.332	0.332	0.000	0.000	0.000	0.000
29	A	306	SER	0	-0.003	-0.014	27.518	-0.387	-0.387	0.000	0.000	0.000	0.000
30	A	307	SER	0	-0.039	-0.031	28.008	-0.270	-0.270	0.000	0.000	0.000	0.000
31	A	308	GLY	0	0.046	0.016	28.704	-0.132	-0.132	0.000	0.000	0.000	0.000
32	A	309	ARG	1	1.011	1.027	23.386	11.843	11.843	0.000	0.000	0.000	0.000
33	A	310	ARG	1	0.795	0.885	24.100	11.004	11.004	0.000	0.000	0.000	0.000
34	A	311	VAL	0	0.005	0.012	25.636	0.560	0.560	0.000	0.000	0.000	0.000
35	A	312	GLU	-1	-0.762	-0.836	26.784	-11.534	-11.534	0.000	0.000	0.000	0.000
36	A	313	CYS	0	-0.054	-0.019	29.113	0.263	0.263	0.000	0.000	0.000	0.000
37	A	314	SER	0	-0.002	0.016	31.892	0.110	0.110	0.000	0.000	0.000	0.000
38	A	315	GLU	-1	-0.847	-0.954	33.466	-9.319	-9.319	0.000	0.000	0.000	0.000
39	A	316	GLN	0	-0.146	-0.063	36.621	0.390	0.390	0.000	0.000	0.000	0.000
40	A	317	LYS	1	0.916	0.935	40.277	7.404	7.404	0.000	0.000	0.000	0.000
41	A	318	ALA	0	0.024	0.016	39.093	0.030	0.030	0.000	0.000	0.000	0.000
42	A	319	PRO	0	0.014	0.033	40.006	0.180	0.180	0.000	0.000	0.000	0.000
43	A	320	PRO	0	0.004	0.000	41.667	-0.191	-0.191	0.000	0.000	0.000	0.000
44	A	321	ALA	0	0.020	0.005	40.275	-0.055	-0.055	0.000	0.000	0.000	0.000
45	A	322	GLY	0	0.020	0.013	41.401	0.205	0.205	0.000	0.000	0.000	0.000
46	A	323	GLU	-1	-0.923	-0.983	43.007	-7.093	-7.093	0.000	0.000	0.000	0.000
47	A	324	ASP	-1	-0.789	-0.879	39.879	-7.984	-7.984	0.000	0.000	0.000	0.000
48	A	325	PRO	0	-0.003	-0.006	39.409	-0.204	-0.204	0.000	0.000	0.000	0.000
49	A	326	ARG	1	0.826	0.907	35.041	8.271	8.271	0.000	0.000	0.000	0.000
50	A	327	GLN	0	-0.007	0.026	34.985	-0.123	-0.123	0.000	0.000	0.000	0.000
51	A	328	PHE	0	-0.008	0.012	29.974	0.149	0.149	0.000	0.000	0.000	0.000
52	A	329	ASP	-1	-0.687	-0.832	35.104	-8.315	-8.315	0.000	0.000	0.000	0.000
53	A	330	LYS	1	0.811	0.919	36.020	8.275	8.275	0.000	0.000	0.000	0.000
54	A	331	ALA	0	0.035	0.022	30.594	-0.136	-0.136	0.000	0.000	0.000	0.000
55	A	332	VAL	0	-0.017	-0.006	30.143	0.201	0.201	0.000	0.000	0.000	0.000
56	A	333	ALA	0	0.029	0.007	28.250	-0.434	-0.434	0.000	0.000	0.000	0.000
57	A	334	VAL	0	0.003	0.000	27.095	0.485	0.485	0.000	0.000	0.000	0.000
58	A	335	VAL	0	0.015	0.020	26.969	-0.469	-0.469	0.000	0.000	0.000	0.000
59	A	336	ALA	0	0.039	0.018	24.919	0.210	0.210	0.000	0.000	0.000	0.000
60	A	337	HIS	0	0.017	0.019	27.062	0.084	0.084	0.000	0.000	0.000	0.000
61	A	338	GLN	0	0.051	0.020	25.582	0.130	0.130	0.000	0.000	0.000	0.000
62	A	339	GLN	0	0.057	0.040	26.337	-0.260	-0.260	0.000	0.000	0.000	0.000
63	A	340	LEU	0	-0.030	-0.005	21.278	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	341	SER	0	0.001	-0.057	25.350	0.170	0.170	0.000	0.000	0.000	0.000
65	A	342	GLU	-1	-0.878	-0.944	24.695	-10.252	-10.252	0.000	0.000	0.000	0.000
66	A	343	GLY	0	0.013	0.021	22.066	-0.111	-0.111	0.000	0.000	0.000	0.000
67	A	344	GLU	-1	-0.884	-0.936	16.432	-13.788	-13.788	0.000	0.000	0.000	0.000
68	A	345	HIS	1	0.796	0.875	17.265	13.493	13.493	0.000	0.000	0.000	0.000
69	A	346	TYR	0	0.005	-0.042	10.355	-1.563	-1.563	0.000	0.000	0.000	0.000
70	A	347	TRP	0	-0.013	0.008	15.092	0.681	0.681	0.000	0.000	0.000	0.000
71	A	348	GLU	-1	-0.722	-0.827	11.001	-24.704	-24.704	0.000	0.000	0.000	0.000
72	A	349	VAL	0	0.024	0.013	15.014	1.375	1.375	0.000	0.000	0.000	0.000
73	A	350	ASP	-1	-0.752	-0.854	15.729	-20.517	-20.517	0.000	0.000	0.000	0.000
74	A	351	VAL	0	-0.028	-0.028	15.393	1.104	1.104	0.000	0.000	0.000	0.000
75	A	352	GLY	0	0.036	0.023	16.635	0.879	0.879	0.000	0.000	0.000	0.000
76	A	353	ASP	-1	-0.834	-0.937	16.285	-16.267	-16.267	0.000	0.000	0.000	0.000
77	A	354	LYS	1	0.807	0.935	18.218	13.902	13.902	0.000	0.000	0.000	0.000
78	A	355	PRO	0	-0.066	-0.030	19.209	-1.062	-1.062	0.000	0.000	0.000	0.000
79	A	356	ARG	1	0.878	0.917	20.641	11.906	11.906	0.000	0.000	0.000	0.000
80	A	357	TRP	0	0.013	0.005	15.297	0.512	0.512	0.000	0.000	0.000	0.000
81	A	358	ALA	0	0.011	-0.009	20.868	-0.456	-0.456	0.000	0.000	0.000	0.000
82	A	359	LEU	0	0.002	0.010	17.065	0.495	0.495	0.000	0.000	0.000	0.000
83	A	360	GLY	0	0.058	0.015	19.278	-0.539	-0.539	0.000	0.000	0.000	0.000
84	A	361	VAL	0	-0.004	0.017	20.310	0.173	0.173	0.000	0.000	0.000	0.000
85	A	362	ILE	0	-0.010	0.000	22.954	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	363	ALA	0	0.023	0.006	26.625	0.082	0.082	0.000	0.000	0.000	0.000
87	A	364	ALA	0	0.001	-0.010	28.653	0.154	0.154	0.000	0.000	0.000	0.000
88	A	365	GLU	-1	-0.907	-0.940	31.345	-8.310	-8.310	0.000	0.000	0.000	0.000
89	A	366	ALA	0	-0.074	-0.011	30.952	0.162	0.162	0.000	0.000	0.000	0.000
90	A	367	PRO	0	-0.021	0.001	32.919	0.090	0.090	0.000	0.000	0.000	0.000
91	A	368	ARG	1	0.890	0.911	31.287	9.436	9.436	0.000	0.000	0.000	0.000
92	A	369	ARG	1	0.818	0.923	34.610	8.010	8.010	0.000	0.000	0.000	0.000
93	A	370	GLY	0	-0.001	-0.001	37.617	0.032	0.032	0.000	0.000	0.000	0.000
94	A	371	ARG	1	0.888	0.926	34.327	8.561	8.561	0.000	0.000	0.000	0.000
95	A	372	LEU	0	0.011	0.011	31.013	0.088	0.088	0.000	0.000	0.000	0.000
96	A	373	HIS	0	-0.065	-0.035	30.868	-0.247	-0.247	0.000	0.000	0.000	0.000
97	A	374	ALA	0	-0.015	-0.012	25.463	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	375	VAL	0	-0.007	0.002	25.972	-0.388	-0.388	0.000	0.000	0.000	0.000
99	A	376	PRO	0	0.015	0.012	23.767	0.314	0.314	0.000	0.000	0.000	0.000
100	A	377	SER	0	-0.013	-0.030	26.367	0.374	0.374	0.000	0.000	0.000	0.000
101	A	378	GLN	0	-0.052	-0.035	29.768	0.394	0.394	0.000	0.000	0.000	0.000
102	A	379	GLY	0	0.015	0.006	28.557	0.187	0.187	0.000	0.000	0.000	0.000
103	A	380	LEU	0	-0.005	0.003	26.046	-0.193	-0.193	0.000	0.000	0.000	0.000
104	A	381	TRP	0	-0.047	-0.021	21.044	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	382	LEU	0	-0.027	-0.017	20.472	-0.381	-0.381	0.000	0.000	0.000	0.000
106	A	383	LEU	0	-0.002	0.020	13.979	-0.230	-0.230	0.000	0.000	0.000	0.000
107	A	384	GLY	0	0.020	0.000	18.140	0.489	0.489	0.000	0.000	0.000	0.000
108	A	385	LEU	0	-0.041	0.004	15.233	-1.014	-1.014	0.000	0.000	0.000	0.000
109	A	386	ARG	1	0.886	0.924	18.365	15.262	15.262	0.000	0.000	0.000	0.000
110	A	387	GLU	-1	-0.871	-0.947	19.530	-13.570	-13.570	0.000	0.000	0.000	0.000
111	A	388	GLY	0	-0.022	-0.024	18.547	-0.108	-0.108	0.000	0.000	0.000	0.000
112	A	389	LYS	1	0.857	0.926	15.462	16.555	16.555	0.000	0.000	0.000	0.000
113	A	390	ILE	0	-0.025	0.006	15.092	-0.916	-0.916	0.000	0.000	0.000	0.000
114	A	391	LEU	0	0.049	0.031	11.428	0.731	0.731	0.000	0.000	0.000	0.000
115	A	392	GLU	-1	-0.751	-0.856	15.239	-14.823	-14.823	0.000	0.000	0.000	0.000
116	A	393	ALA	0	0.016	0.014	16.383	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	394	HIS	0	-0.054	-0.018	18.140	1.028	1.028	0.000	0.000	0.000	0.000
118	A	395	VAL	0	-0.005	-0.005	19.913	0.196	0.196	0.000	0.000	0.000	0.000
119	A	396	GLU	-1	-0.726	-0.821	22.556	-10.721	-10.721	0.000	0.000	0.000	0.000
120	A	397	ALA	0	-0.008	-0.007	25.127	0.117	0.117	0.000	0.000	0.000	0.000
121	A	398	LYS	1	0.920	0.976	27.063	10.190	10.190	0.000	0.000	0.000	0.000
122	A	399	GLU	-1	-0.960	-0.987	24.911	-11.517	-11.517	0.000	0.000	0.000	0.000
123	A	400	PRO	0	-0.016	0.011	21.495	-0.246	-0.246	0.000	0.000	0.000	0.000
124	A	401	ARG	1	0.957	0.996	16.257	16.944	16.944	0.000	0.000	0.000	0.000
125	A	402	ALA	0	0.036	0.023	17.051	-0.827	-0.827	0.000	0.000	0.000	0.000
126	A	403	LEU	0	0.002	0.007	11.889	-0.184	-0.184	0.000	0.000	0.000	0.000
127	A	404	ARG	1	0.912	0.960	8.955	24.871	24.871	0.000	0.000	0.000	0.000
128	A	405	SER	0	0.012	0.049	9.345	-0.869	-0.869	0.000	0.000	0.000	0.000
129	A	406	PRO	0	-0.014	-0.023	4.795	-0.847	-0.786	-0.001	0.000	-0.059	0.000
130	A	407	GLU	-1	-0.885	-0.961	2.527	-89.585	-83.345	0.935	-3.878	-3.297	-0.052
131	A	408	ARG	1	0.976	0.977	5.177	46.511	46.511	0.000	0.000	0.000	0.000
132	A	409	ARG	1	0.743	0.883	8.399	17.284	17.284	0.000	0.000	0.000	0.000
133	A	410	PRO	0	0.034	0.038	8.904	0.945	0.945	0.000	0.000	0.000	0.000
134	A	411	THR	0	-0.013	0.000	10.596	2.398	2.398	0.000	0.000	0.000	0.000
135	A	412	ARG	1	0.845	0.920	11.615	23.093	23.093	0.000	0.000	0.000	0.000
136	A	413	ILE	0	-0.035	-0.001	11.115	-2.689	-2.689	0.000	0.000	0.000	0.000
137	A	414	GLY	0	0.034	0.025	10.998	1.573	1.573	0.000	0.000	0.000	0.000
138	A	415	LEU	0	-0.054	-0.032	11.945	-0.976	-0.976	0.000	0.000	0.000	0.000
139	A	416	TYR	0	0.024	0.011	11.650	0.473	0.473	0.000	0.000	0.000	0.000
140	A	417	LEU	0	-0.026	-0.012	13.677	0.089	0.089	0.000	0.000	0.000	0.000
141	A	418	SER	0	0.033	0.007	16.365	0.530	0.530	0.000	0.000	0.000	0.000
142	A	419	PHE	0	-0.030	-0.008	18.228	0.087	0.087	0.000	0.000	0.000	0.000
143	A	420	GLY	0	-0.057	-0.029	21.494	0.287	0.287	0.000	0.000	0.000	0.000
144	A	421	ASP	-1	-0.885	-0.937	17.385	-14.425	-14.425	0.000	0.000	0.000	0.000
145	A	422	GLY	0	-0.083	-0.026	19.658	-0.069	-0.069	0.000	0.000	0.000	0.000
146	A	423	VAL	0	0.021	0.003	14.741	-0.365	-0.365	0.000	0.000	0.000	0.000
147	A	424	LEU	0	0.011	0.011	16.471	0.259	0.259	0.000	0.000	0.000	0.000
148	A	425	SER	0	-0.031	-0.021	11.150	0.062	0.062	0.000	0.000	0.000	0.000
149	A	426	PHE	0	0.019	0.005	12.100	0.416	0.416	0.000	0.000	0.000	0.000
150	A	427	TYR	0	0.011	-0.013	6.075	-1.498	-1.498	0.000	0.000	0.000	0.000
151	A	428	ASP	-1	-0.784	-0.872	6.286	-36.855	-36.855	0.000	0.000	0.000	0.000
152	A	429	ALA	0	0.008	-0.020	6.477	-5.055	-5.055	0.000	0.000	0.000	0.000
153	A	430	SER	0	-0.005	-0.011	8.140	3.350	3.350	0.000	0.000	0.000	0.000
154	A	431	ASP	-1	-0.932	-0.957	5.571	-36.904	-36.904	0.000	0.000	0.000	0.000
155	A	432	ALA	0	0.052	0.016	7.143	-0.403	-0.403	0.000	0.000	0.000	0.000
156	A	433	ASP	-1	-0.952	-0.971	7.304	-29.157	-29.157	0.000	0.000	0.000	0.000
157	A	434	ALA	0	-0.056	-0.039	2.337	-4.644	-4.240	0.948	-0.414	-0.938	-0.003
158	A	435	LEU	0	-0.004	0.024	2.593	2.022	3.184	0.225	-0.455	-0.932	-0.005
159	A	436	VAL	0	-0.049	-0.027	2.104	-13.994	-11.590	6.313	-2.782	-5.936	-0.026
160	A	437	PRO	0	-0.012	0.009	3.723	5.484	5.854	0.005	-0.052	-0.323	0.000
161	A	438	LEU	0	-0.026	-0.007	6.707	-2.021	-2.021	0.000	0.000	0.000	0.000
162	A	439	PHE	0	0.008	-0.025	9.579	1.375	1.375	0.000	0.000	0.000	0.000
163	A	440	ALA	0	0.010	0.007	12.684	-0.536	-0.536	0.000	0.000	0.000	0.000
164	A	441	PHE	0	-0.025	0.005	14.618	0.490	0.490	0.000	0.000	0.000	0.000
165	A	442	HIS	0	0.049	-0.006	14.587	0.268	0.268	0.000	0.000	0.000	0.000
166	A	443	GLU	-1	-0.852	-0.897	19.319	-11.807	-11.807	0.000	0.000	0.000	0.000
167	A	444	ARG	1	0.991	0.983	22.343	10.331	10.331	0.000	0.000	0.000	0.000
168	A	445	LEU	0	0.007	0.008	19.840	0.239	0.239	0.000	0.000	0.000	0.000
169	A	446	PRO	0	-0.044	-0.004	24.387	0.261	0.261	0.000	0.000	0.000	0.000
170	A	447	ARG	1	0.900	0.991	26.539	9.522	9.522	0.000	0.000	0.000	0.000
171	A	448	PRO	0	-0.011	-0.016	27.864	0.302	0.302	0.000	0.000	0.000	0.000
172	A	449	VAL	0	0.004	-0.011	23.321	0.070	0.070	0.000	0.000	0.000	0.000
173	A	450	TYR	0	-0.004	-0.011	26.069	0.035	0.035	0.000	0.000	0.000	0.000
174	A	451	PRO	0	0.021	0.022	21.693	-0.194	-0.194	0.000	0.000	0.000	0.000
175	A	452	PHE	0	-0.005	-0.012	22.807	0.542	0.542	0.000	0.000	0.000	0.000
176	A	453	PHE	0	0.005	-0.013	20.607	-0.801	-0.801	0.000	0.000	0.000	0.000
177	A	454	ASP	-1	-0.828	-0.927	23.882	-11.236	-11.236	0.000	0.000	0.000	0.000
178	A	455	VAL	0	0.035	0.005	24.311	-0.686	-0.686	0.000	0.000	0.000	0.000
179	A	456	CYS	0	-0.018	0.108	25.361	-0.211	-0.211	0.000	0.000	0.000	0.000
180	A	457	TRP	0	0.034	0.035	27.842	0.204	0.204	0.000	0.000	0.000	0.000
181	A	458	HIS	0	0.089	0.041	28.834	-0.467	-0.467	0.000	0.000	0.000	0.000
182	A	459	ASP	-1	-0.798	-0.892	27.234	-11.711	-11.711	0.000	0.000	0.000	0.000
183	A	460	LYS	1	0.885	0.934	30.477	9.036	9.036	0.000	0.000	0.000	0.000
184	A	461	GLY	0	0.079	0.059	31.390	0.080	0.080	0.000	0.000	0.000	0.000
185	A	462	LYS	1	0.921	0.972	27.028	10.484	10.484	0.000	0.000	0.000	0.000
186	A	463	ASN	0	0.014	0.007	24.406	-1.053	-1.053	0.000	0.000	0.000	0.000
187	A	464	ALA	0	0.053	0.021	26.493	0.092	0.092	0.000	0.000	0.000	0.000
188	A	465	GLN	0	0.024	0.022	22.523	0.618	0.618	0.000	0.000	0.000	0.000
189	A	466	PRO	0	0.034	0.028	23.940	0.070	0.070	0.000	0.000	0.000	0.000
190	A	467	LEU	0	-0.010	0.013	20.574	-0.747	-0.747	0.000	0.000	0.000	0.000
191	A	468	LEU	0	-0.015	-0.031	20.616	0.805	0.805	0.000	0.000	0.000	0.000
192	A	469	LEU	0	-0.042	-0.003	19.669	-0.922	-0.922	0.000	0.000	0.000	0.000
193	A	470	VAL	-1	-0.826	-0.898	15.346	-14.846	-14.846	0.000	0.000	0.000	0.000
194	A	2	HOH	0	-0.006	-0.002	20.379	-0.253	-0.253	0.000	0.000	0.000	0.000
195	A	3	HOH	0	0.000	-0.011	35.088	-0.052	-0.052	0.000	0.000	0.000	0.000
196	A	4	HOH	0	-0.027	-0.012	30.582	0.092	0.092	0.000	0.000	0.000	0.000
197	A	5	HOH	0	-0.013	-0.011	30.619	-0.086	-0.086	0.000	0.000	0.000	0.000
198	A	6	HOH	0	-0.040	-0.033	20.508	0.148	0.148	0.000	0.000	0.000	0.000
199	A	7	HOH	0	-0.011	-0.013	35.751	0.082	0.082	0.000	0.000	0.000	0.000
200	A	8	HOH	0	-0.014	-0.009	30.389	0.021	0.021	0.000	0.000	0.000	0.000
201	A	9	HOH	0	0.030	0.011	16.113	0.018	0.018	0.000	0.000	0.000	0.000
202	A	10	HOH	0	0.005	0.005	27.894	0.033	0.033	0.000	0.000	0.000	0.000
203	A	11	HOH	0	-0.057	-0.039	30.926	0.096	0.096	0.000	0.000	0.000	0.000
204	A	12	HOH	0	-0.045	-0.043	24.788	0.225	0.225	0.000	0.000	0.000	0.000
205	A	13	HOH	0	-0.009	-0.007	32.555	0.120	0.120	0.000	0.000	0.000	0.000
206	A	14	HOH	0	-0.006	-0.011	17.774	0.005	0.005	0.000	0.000	0.000	0.000
207	A	15	HOH	0	-0.038	-0.027	26.975	0.060	0.060	0.000	0.000	0.000	0.000
208	A	16	HOH	0	-0.003	-0.002	25.979	0.039	0.039	0.000	0.000	0.000	0.000
209	A	17	HOH	0	0.008	0.015	31.177	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	18	HOH	0	-0.022	-0.021	30.051	0.007	0.007	0.000	0.000	0.000	0.000
211	A	19	HOH	0	0.030	0.017	28.247	0.136	0.136	0.000	0.000	0.000	0.000
212	A	20	HOH	0	-0.038	-0.032	13.865	0.240	0.240	0.000	0.000	0.000	0.000
213	A	21	HOH	0	0.010	-0.004	32.217	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	22	HOH	0	0.012	0.010	31.613	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	23	HOH	0	0.006	-0.006	25.911	-0.108	-0.108	0.000	0.000	0.000	0.000
216	A	24	HOH	0	0.030	0.011	24.292	-0.210	-0.210	0.000	0.000	0.000	0.000
217	A	25	HOH	0	0.005	-0.003	37.136	-0.025	-0.025	0.000	0.000	0.000	0.000
218	A	26	HOH	0	-0.016	-0.014	30.922	0.100	0.100	0.000	0.000	0.000	0.000
219	A	27	HOH	0	0.008	-0.011	13.674	0.732	0.732	0.000	0.000	0.000	0.000
220	A	28	HOH	0	-0.034	-0.023	35.204	0.118	0.118	0.000	0.000	0.000	0.000
221	A	29	HOH	0	-0.035	-0.027	31.898	0.144	0.144	0.000	0.000	0.000	0.000
222	A	30	HOH	0	0.029	0.021	39.565	-0.078	-0.078	0.000	0.000	0.000	0.000
223	A	31	HOH	0	-0.033	-0.030	21.403	-0.205	-0.205	0.000	0.000	0.000	0.000
224	A	32	HOH	0	0.000	0.006	41.453	0.015	0.015	0.000	0.000	0.000	0.000
225	A	33	HOH	0	-0.030	-0.018	13.619	0.284	0.284	0.000	0.000	0.000	0.000
226	A	34	HOH	0	0.003	0.002	21.898	0.169	0.169	0.000	0.000	0.000	0.000
227	A	35	HOH	0	0.011	0.002	34.946	-0.105	-0.105	0.000	0.000	0.000	0.000
228	A	36	HOH	0	0.019	0.016	31.939	-0.140	-0.140	0.000	0.000	0.000	0.000
229	A	37	HOH	0	-0.016	-0.027	30.527	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	38	HOH	0	-0.028	-0.021	35.412	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	39	HOH	0	-0.033	-0.032	27.039	0.155	0.155	0.000	0.000	0.000	0.000
232	A	40	HOH	0	0.002	-0.010	17.848	-0.193	-0.193	0.000	0.000	0.000	0.000
233	A	41	HOH	0	-0.003	-0.001	13.487	0.146	0.146	0.000	0.000	0.000	0.000
234	A	43	HOH	0	-0.056	-0.070	21.450	0.231	0.231	0.000	0.000	0.000	0.000
235	A	44	HOH	0	0.002	0.008	34.731	0.061	0.061	0.000	0.000	0.000	0.000
236	A	45	HOH	0	-0.078	-0.142	25.965	-0.037	-0.037	0.000	0.000	0.000	0.000
237	A	47	HOH	0	-0.035	-0.028	29.172	0.143	0.143	0.000	0.000	0.000	0.000
238	A	48	HOH	0	0.046	0.025	23.401	-0.200	-0.200	0.000	0.000	0.000	0.000
239	A	49	HOH	0	0.006	-0.012	40.664	0.076	0.076	0.000	0.000	0.000	0.000
240	A	51	HOH	0	-0.029	-0.016	21.287	0.003	0.003	0.000	0.000	0.000	0.000
241	A	52	HOH	0	-0.013	-0.006	16.972	0.085	0.085	0.000	0.000	0.000	0.000
242	A	53	HOH	0	-0.025	-0.021	11.652	0.129	0.129	0.000	0.000	0.000	0.000
243	A	54	HOH	0	0.009	0.008	32.570	0.014	0.014	0.000	0.000	0.000	0.000
244	A	56	HOH	0	-0.063	-0.047	36.379	0.113	0.113	0.000	0.000	0.000	0.000
245	A	57	HOH	0	-0.063	-0.041	28.884	0.053	0.053	0.000	0.000	0.000	0.000
246	A	58	HOH	0	0.001	0.004	24.876	0.112	0.112	0.000	0.000	0.000	0.000
247	A	60	HOH	0	-0.016	-0.026	19.432	0.239	0.239	0.000	0.000	0.000	0.000
248	A	61	HOH	0	0.025	0.016	33.086	-0.114	-0.114	0.000	0.000	0.000	0.000
249	A	63	HOH	0	-0.021	-0.023	23.668	0.024	0.024	0.000	0.000	0.000	0.000
250	A	65	HOH	0	0.029	0.017	23.579	0.054	0.054	0.000	0.000	0.000	0.000
251	A	66	HOH	0	-0.025	-0.023	8.730	0.539	0.539	0.000	0.000	0.000	0.000
252	A	68	HOH	0	0.002	0.003	28.584	0.166	0.166	0.000	0.000	0.000	0.000
253	A	69	HOH	0	-0.045	-0.037	38.476	0.070	0.070	0.000	0.000	0.000	0.000
254	A	72	HOH	0	0.010	0.010	33.342	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	75	HOH	0	-0.043	-0.035	44.408	-0.021	-0.021	0.000	0.000	0.000	0.000
256	A	76	HOH	0	-0.046	-0.031	39.054	0.074	0.074	0.000	0.000	0.000	0.000
257	A	77	HOH	0	-0.025	-0.012	22.595	-0.162	-0.162	0.000	0.000	0.000	0.000
258	A	78	HOH	0	0.041	0.024	37.907	-0.084	-0.084	0.000	0.000	0.000	0.000
259	A	79	HOH	0	-0.036	-0.024	40.593	-0.033	-0.033	0.000	0.000	0.000	0.000
260	A	80	HOH	0	-0.038	-0.020	26.839	0.063	0.063	0.000	0.000	0.000	0.000
261	A	81	HOH	0	-0.050	-0.046	41.655	0.052	0.052	0.000	0.000	0.000	0.000
262	A	82	HOH	0	0.007	0.004	40.838	-0.079	-0.079	0.000	0.000	0.000	0.000
263	A	83	HOH	0	-0.057	-0.034	23.993	0.200	0.200	0.000	0.000	0.000	0.000
264	A	84	HOH	0	-0.010	-0.014	12.155	-0.201	-0.201	0.000	0.000	0.000	0.000
265	A	86	HOH	0	-0.044	-0.039	38.295	0.105	0.105	0.000	0.000	0.000	0.000
266	A	87	HOH	0	0.015	0.011	25.916	0.093	0.093	0.000	0.000	0.000	0.000
267	A	89	HOH	0	0.028	0.020	16.174	-0.025	-0.025	0.000	0.000	0.000	0.000
268	A	91	HOH	0	-0.030	-0.031	23.474	0.194	0.194	0.000	0.000	0.000	0.000
269	A	92	HOH	0	-0.007	-0.005	24.093	-0.185	-0.185	0.000	0.000	0.000	0.000
270	A	93	HOH	0	-0.019	-0.011	10.638	0.921	0.921	0.000	0.000	0.000	0.000
271	A	94	HOH	0	0.017	0.017	25.401	-0.102	-0.102	0.000	0.000	0.000	0.000
272	A	95	HOH	0	-0.028	-0.023	13.207	0.426	0.426	0.000	0.000	0.000	0.000
273	A	101	HOH	0	-0.044	-0.037	34.240	0.006	0.006	0.000	0.000	0.000	0.000
274	A	103	HOH	0	-0.027	-0.031	32.157	-0.078	-0.078	0.000	0.000	0.000	0.000
275	A	108	HOH	0	-0.041	-0.025	18.706	0.021	0.021	0.000	0.000	0.000	0.000
276	A	109	HOH	0	-0.001	0.025	20.584	0.301	0.301	0.000	0.000	0.000	0.000
277	A	115	HOH	0	-0.009	-0.005	40.907	-0.069	-0.069	0.000	0.000	0.000	0.000
278	A	118	HOH	0	-0.027	-0.018	16.600	-0.107	-0.107	0.000	0.000	0.000	0.000
279	A	121	HOH	0	-0.002	-0.007	20.184	0.237	0.237	0.000	0.000	0.000	0.000
280	A	122	HOH	0	0.059	0.028	32.372	-0.050	-0.050	0.000	0.000	0.000	0.000
281	A	124	HOH	0	-0.050	-0.031	37.572	0.070	0.070	0.000	0.000	0.000	0.000
282	A	125	HOH	0	0.026	0.014	31.789	0.141	0.141	0.000	0.000	0.000	0.000
283	A	126	HOH	0	0.032	0.036	28.622	0.036	0.036	0.000	0.000	0.000	0.000
284	A	127	HOH	0	0.033	0.022	43.248	-0.083	-0.083	0.000	0.000	0.000	0.000
285	A	131	HOH	0	0.026	0.022	11.471	-0.176	-0.176	0.000	0.000	0.000	0.000
286	A	133	HOH	0	-0.030	-0.025	14.812	-0.334	-0.334	0.000	0.000	0.000	0.000
287	A	134	HOH	0	-0.013	-0.014	27.983	-0.043	-0.043	0.000	0.000	0.000	0.000
288	A	135	HOH	0	-0.033	-0.028	5.482	-0.931	-0.931	0.000	0.000	0.000	0.000
289	A	136	HOH	0	-0.052	-0.036	13.108	-0.214	-0.214	0.000	0.000	0.000	0.000
290	A	137	HOH	0	0.058	0.057	1.681	3.005	-16.999	29.315	-6.995	-2.316	-0.045
291	A	138	HOH	0	-0.051	-0.040	7.040	0.145	0.145	0.000	0.000	0.000	0.000
292	A	139	HOH	0	-0.003	-0.004	25.386	-0.241	-0.241	0.000	0.000	0.000	0.000
293	A	140	HOH	0	0.002	0.005	10.929	-0.488	-0.488	0.000	0.000	0.000	0.000
294	A	144	HOH	0	-0.037	-0.033	29.203	0.121	0.121	0.000	0.000	0.000	0.000
295	A	146	HOH	0	-0.022	-0.023	34.205	0.019	0.019	0.000	0.000	0.000	0.000
296	A	148	HOH	0	0.042	0.018	38.263	0.108	0.108	0.000	0.000	0.000	0.000
297	A	150	HOH	0	0.039	0.035	33.906	0.011	0.011	0.000	0.000	0.000	0.000
298	A	153	HOH	0	-0.004	0.000	34.524	0.106	0.106	0.000	0.000	0.000	0.000
299	A	154	HOH	0	-0.038	-0.025	21.428	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	155	HOH	0	-0.007	-0.004	34.958	0.051	0.051	0.000	0.000	0.000	0.000
301	A	157	HOH	0	-0.048	-0.034	23.279	0.026	0.026	0.000	0.000	0.000	0.000
302	A	158	HOH	0	0.042	0.023	30.843	0.045	0.045	0.000	0.000	0.000	0.000
303	A	161	HOH	0	-0.034	-0.016	22.756	0.211	0.211	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:278:ARG)